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 1wos_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKRTPLFEKH VELGAKMVDF AGWEMPLYYT SIFEEVMAVR KSVGMFDVSH DATA SEQUENCE MGEFLVKGPE AVSFIDFLIT NDFSSLPDGK AIYSVMCNEN GGIIDDLVVY DATA SEQUENCE KVSPDEALMV VNAANIEKDF NWIKSHSKNF DVEVSNISDT TALIAFQGPK DATA SEQUENCE AQETLQELVE DGLEEIAYYS FRKSIVAGVE TLVSRTGYTG EDGFELMLEA DATA SEQUENCE KNAPKVWDAL MNLLRKIDGR PAGLGARDVC RLEATYLLYG QDMDENTNPF DATA SEQUENCE EVGLSWVVKL NKDFVGKEAL LKAKEKVERK LVALELSGKR IARKGYEVLK DATA SEQUENCE NGERVGEITS GNFSPTLGKS IALALVSKSV KIGDQLGVVF PGGKLVEALV DATA SEQUENCE VKKPFYRGSV R 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 0.000 176.116 176.300 -0.307 0.000 1.140 1 M CA 0.000 55.176 55.300 -0.207 0.000 0.988 1 M CB 0.000 32.516 32.600 -0.139 0.000 1.302 2 K N 1.283 121.411 120.400 -0.453 0.000 2.258 2 K HA 0.532 4.843 4.320 -0.015 0.000 0.264 2 K C -0.727 175.662 176.600 -0.350 0.000 1.007 2 K CA -0.212 55.684 56.287 -0.651 0.000 0.941 2 K CB 0.758 32.322 32.500 -1.560 0.000 0.966 2 K HN 0.474 nan 8.250 nan 0.000 0.480 3 R N 0.883 121.250 120.500 -0.221 0.000 2.561 3 R HA 0.233 4.564 4.340 -0.015 0.000 0.297 3 R C -0.496 175.977 176.300 0.289 0.000 0.969 3 R CA -0.605 55.476 56.100 -0.032 0.000 0.879 3 R CB 2.078 32.160 30.300 -0.364 0.000 1.178 3 R HN 0.519 nan 8.270 nan 0.000 0.445 4 T N 3.433 118.243 114.554 0.425 0.000 2.860 4 T HA 0.098 4.439 4.350 -0.015 0.000 0.299 4 T C -1.352 173.477 174.700 0.215 0.000 1.045 4 T CA -1.163 61.149 62.100 0.353 0.000 1.071 4 T CB 0.775 69.800 68.868 0.262 0.000 0.985 4 T HN 0.421 nan 8.240 nan 0.000 0.537 5 P HA 0.040 nan 4.420 nan 0.000 0.231 5 P C 0.716 178.009 177.300 -0.012 0.000 1.158 5 P CA 0.833 63.975 63.100 0.070 0.000 0.763 5 P CB 0.114 31.847 31.700 0.055 0.000 0.805 6 L N -2.716 118.460 121.223 -0.079 0.000 2.693 6 L HA 0.185 4.515 4.340 -0.015 0.000 0.235 6 L C 2.016 178.589 176.870 -0.495 0.000 1.127 6 L CA -0.313 54.280 54.840 -0.411 0.000 0.914 6 L CB -0.541 41.091 42.059 -0.711 0.000 1.193 6 L HN -0.173 nan 8.230 nan 0.000 0.502 7 F N 2.072 121.912 119.950 -0.184 0.000 2.063 7 F HA -0.322 4.197 4.527 -0.014 0.000 0.298 7 F C 2.553 178.285 175.800 -0.113 0.000 1.109 7 F CA 2.257 60.237 58.000 -0.033 0.000 1.212 7 F CB -0.063 38.959 39.000 0.037 0.000 0.973 7 F HN 0.153 nan 8.300 nan 0.000 0.480 8 E N 0.658 120.712 120.200 -0.243 0.000 2.130 8 E HA -0.275 4.066 4.350 -0.015 0.000 0.196 8 E C 2.105 178.513 176.600 -0.320 0.000 0.998 8 E CA 1.512 57.730 56.400 -0.304 0.000 0.806 8 E CB -0.207 29.433 29.700 -0.100 0.000 0.738 8 E HN 0.290 nan 8.360 nan 0.000 0.459 9 K N 0.016 120.186 120.400 -0.382 0.000 2.026 9 K HA -0.121 4.190 4.320 -0.015 0.000 0.208 9 K C 2.156 178.612 176.600 -0.241 0.000 1.048 9 K CA 1.488 57.562 56.287 -0.356 0.000 0.929 9 K CB -0.556 31.538 32.500 -0.677 0.000 0.713 9 K HN 0.322 nan 8.250 nan 0.000 0.439 10 H N -0.461 118.490 119.070 -0.199 0.000 2.321 10 H HA -0.052 4.495 4.556 -0.016 0.000 0.300 10 H C 2.120 177.357 175.328 -0.153 0.000 1.087 10 H CA 1.545 57.547 56.048 -0.077 0.000 1.319 10 H CB -0.605 29.053 29.762 -0.173 0.000 1.379 10 H HN -0.059 nan 8.280 nan 0.000 0.501 11 V N 1.080 120.848 119.914 -0.244 0.000 2.343 11 V HA -0.222 3.888 4.120 -0.015 0.000 0.247 11 V C 2.494 178.519 176.094 -0.114 0.000 1.051 11 V CA 1.966 64.110 62.300 -0.259 0.000 1.036 11 V CB -0.468 31.076 31.823 -0.465 0.000 0.654 11 V HN 0.401 nan 8.190 nan 0.000 0.451 12 E N 0.050 120.193 120.200 -0.096 0.000 2.118 12 E HA -0.203 4.138 4.350 -0.015 0.000 0.195 12 E C 2.018 178.644 176.600 0.043 0.000 0.992 12 E CA 1.142 57.526 56.400 -0.026 0.000 0.804 12 E CB -0.120 29.565 29.700 -0.024 0.000 0.741 12 E HN 0.572 nan 8.360 nan 0.000 0.458 13 L N -0.412 120.880 121.223 0.114 0.000 2.622 13 L HA 0.070 4.401 4.340 -0.015 0.000 0.233 13 L C 1.324 178.305 176.870 0.184 0.000 1.156 13 L CA 0.455 55.417 54.840 0.204 0.000 0.866 13 L CB -0.134 42.162 42.059 0.395 0.000 0.980 13 L HN 0.412 nan 8.230 nan 0.000 0.448 14 G N 0.299 109.153 108.800 0.089 0.000 2.176 14 G HA2 -0.262 3.688 3.960 -0.015 0.000 0.252 14 G HA3 -0.262 3.688 3.960 -0.015 0.000 0.252 14 G C 0.368 175.266 174.900 -0.002 0.000 1.024 14 G CA 0.089 45.213 45.100 0.040 0.000 0.755 14 G HN 0.517 nan 8.290 nan 0.000 0.507 15 A N -0.216 122.561 122.820 -0.072 0.000 2.386 15 A HA 0.598 4.908 4.320 -0.015 0.000 0.248 15 A C 0.751 178.131 177.584 -0.340 0.000 1.082 15 A CA 0.051 51.897 52.037 -0.319 0.000 0.789 15 A CB 0.458 19.026 19.000 -0.719 0.000 1.025 15 A HN 0.324 nan 8.150 nan 0.000 0.490 16 K N 2.289 122.364 120.400 -0.543 0.000 2.285 16 K HA 0.267 4.578 4.320 -0.015 0.000 0.286 16 K C -0.529 175.835 176.600 -0.392 0.000 1.072 16 K CA -0.245 55.753 56.287 -0.481 0.000 0.913 16 K CB 0.780 32.823 32.500 -0.762 0.000 1.067 16 K HN 0.603 nan 8.250 nan 0.000 0.479 17 M N 2.578 122.054 119.600 -0.207 0.000 2.274 17 M HA 0.339 4.809 4.480 -0.015 0.000 0.344 17 M C 0.118 176.377 176.300 -0.069 0.000 1.161 17 M CA -0.738 54.495 55.300 -0.111 0.000 1.126 17 M CB 0.880 33.491 32.600 0.019 0.000 1.522 17 M HN 0.209 nan 8.290 nan 0.000 0.461 18 V N 0.419 120.315 119.914 -0.030 0.000 3.114 18 V HA 0.356 4.467 4.120 -0.015 0.000 0.308 18 V C -0.742 175.397 176.094 0.075 0.000 1.168 18 V CA -1.089 61.221 62.300 0.017 0.000 1.015 18 V CB 2.650 34.482 31.823 0.015 0.000 1.050 18 V HN 0.784 nan 8.190 nan 0.000 0.433 19 D N 1.641 122.097 120.400 0.093 0.000 2.280 19 D HA 0.325 4.955 4.640 -0.015 0.000 0.243 19 D C -1.573 174.851 176.300 0.208 0.000 1.129 19 D CA -0.029 54.043 54.000 0.120 0.000 0.848 19 D CB 1.224 42.063 40.800 0.065 0.000 1.107 19 D HN 0.350 nan 8.370 nan 0.000 0.471 20 F N 3.381 123.384 119.950 0.089 0.000 2.553 20 F HA 0.443 4.962 4.527 -0.013 0.000 0.335 20 F C 0.372 176.298 175.800 0.209 0.000 1.148 20 F CA -0.368 57.697 58.000 0.109 0.000 0.963 20 F CB 1.116 40.146 39.000 0.051 0.000 1.217 20 F HN 0.521 nan 8.300 nan 0.000 0.441 21 A N 3.866 126.414 122.820 -0.453 0.000 2.832 21 A HA 0.096 4.406 4.320 -0.015 0.000 0.280 21 A C 1.713 179.338 177.584 0.068 0.000 1.464 21 A CA 1.461 53.345 52.037 -0.255 0.000 0.804 21 A CB -2.179 16.598 19.000 -0.373 0.000 1.020 21 A HN 2.680 nan 8.150 nan 0.000 0.563 22 G N -4.376 104.436 108.800 0.018 0.000 2.179 22 G HA2 -0.310 3.641 3.960 -0.015 0.000 0.260 22 G HA3 -0.310 3.641 3.960 -0.015 0.000 0.260 22 G C -0.101 174.721 174.900 -0.130 0.000 0.977 22 G CA 0.623 45.683 45.100 -0.067 0.000 0.641 22 G HN 1.463 nan 8.290 nan 0.000 0.533 23 W N 0.639 121.937 121.300 -0.005 0.000 2.551 23 W HA 0.632 5.282 4.660 -0.017 0.000 0.330 23 W C 0.427 176.952 176.519 0.010 0.000 1.063 23 W CA -0.982 56.370 57.345 0.012 0.000 1.222 23 W CB 1.056 30.557 29.460 0.068 0.000 1.349 23 W HN 0.194 nan 8.180 nan 0.000 0.536 24 E N 3.810 124.120 120.200 0.182 0.000 2.003 24 E HA 0.199 4.540 4.350 -0.015 0.000 0.279 24 E C -0.455 176.265 176.600 0.201 0.000 1.132 24 E CA -0.055 56.419 56.400 0.123 0.000 0.888 24 E CB 0.164 29.845 29.700 -0.031 0.000 1.056 24 E HN 0.220 nan 8.360 nan 0.000 0.399 25 M N 4.467 124.141 119.600 0.123 0.000 2.662 25 M HA 0.429 4.900 4.480 -0.015 0.000 0.310 25 M C -2.480 173.744 176.300 -0.126 0.000 1.204 25 M CA -2.946 52.349 55.300 -0.008 0.000 0.891 25 M CB 1.317 33.869 32.600 -0.080 0.000 1.732 25 M HN 0.228 nan 8.290 nan 0.000 0.467 26 P HA 0.164 nan 4.420 nan 0.000 0.281 26 P C 0.527 177.629 177.300 -0.331 0.000 1.286 26 P CA -0.295 62.532 63.100 -0.454 0.000 0.772 26 P CB 0.537 31.755 31.700 -0.803 0.000 0.862 27 L N 5.591 126.624 121.223 -0.317 0.000 2.072 27 L HA 0.070 4.401 4.340 -0.015 0.000 0.205 27 L C 0.210 177.049 176.870 -0.052 0.000 1.079 27 L CA 1.703 56.444 54.840 -0.166 0.000 0.752 27 L CB -0.636 41.321 42.059 -0.171 0.000 0.906 27 L HN 0.453 nan 8.230 nan 0.000 0.436 28 Y N -6.680 113.515 120.300 -0.176 0.000 2.741 28 Y HA 0.351 4.891 4.550 -0.015 0.000 0.339 28 Y C -0.535 175.230 175.900 -0.225 0.000 1.226 28 Y CA -1.671 56.366 58.100 -0.105 0.000 1.072 28 Y CB -0.230 38.230 38.460 -0.000 0.000 1.331 28 Y HN -0.078 nan 8.280 nan 0.000 0.453 29 Y N -0.074 120.387 120.300 0.268 0.000 2.506 29 Y HA 0.136 4.676 4.550 -0.015 0.000 0.287 29 Y C 2.114 178.171 175.900 0.262 0.000 1.147 29 Y CA 1.704 59.911 58.100 0.180 0.000 1.241 29 Y CB 0.197 38.735 38.460 0.130 0.000 1.279 29 Y HN 0.840 nan 8.280 nan 0.000 0.527 30 T N -2.758 112.047 114.554 0.419 0.000 3.234 30 T HA 0.327 4.668 4.350 -0.015 0.000 0.235 30 T C 0.562 175.310 174.700 0.080 0.000 0.971 30 T CA 0.498 62.732 62.100 0.225 0.000 1.292 30 T CB -0.169 68.776 68.868 0.129 0.000 0.994 30 T HN 0.151 nan 8.240 nan 0.000 0.412 31 S N -0.799 114.891 115.700 -0.016 0.000 2.552 31 S HA 0.533 4.994 4.470 -0.015 0.000 0.272 31 S C 0.541 175.070 174.600 -0.117 0.000 1.150 31 S CA -0.900 57.113 58.200 -0.311 0.000 0.849 31 S CB 0.701 63.763 63.200 -0.231 0.000 1.113 31 S HN 0.239 nan 8.310 nan 0.000 0.458 32 I N 0.859 121.315 120.570 -0.191 0.000 2.163 32 I HA -0.159 4.002 4.170 -0.015 0.000 0.243 32 I C 2.056 178.312 176.117 0.232 0.000 1.085 32 I CA 1.779 63.117 61.300 0.064 0.000 1.347 32 I CB -0.410 37.623 38.000 0.055 0.000 1.044 32 I HN 0.681 nan 8.210 nan 0.000 0.408 33 F N 0.789 120.708 119.950 -0.050 0.000 2.134 33 F HA -0.258 4.260 4.527 -0.016 0.000 0.299 33 F C 2.728 178.512 175.800 -0.028 0.000 1.097 33 F CA 1.121 59.104 58.000 -0.027 0.000 1.264 33 F CB -0.216 38.764 39.000 -0.034 0.000 1.001 33 F HN 0.153 nan 8.300 nan 0.000 0.479 34 E N 0.737 121.036 120.200 0.165 0.000 2.153 34 E HA -0.226 4.115 4.350 -0.015 0.000 0.194 34 E C 1.760 178.388 176.600 0.048 0.000 0.988 34 E CA 1.314 57.759 56.400 0.076 0.000 0.811 34 E CB -0.007 29.722 29.700 0.048 0.000 0.746 34 E HN 0.487 nan 8.360 nan 0.000 0.466 35 E N -0.383 119.860 120.200 0.070 0.000 2.152 35 E HA -0.108 4.233 4.350 -0.015 0.000 0.192 35 E C 2.099 178.720 176.600 0.035 0.000 0.983 35 E CA 0.858 57.280 56.400 0.038 0.000 0.818 35 E CB 0.283 30.031 29.700 0.079 0.000 0.758 35 E HN 0.117 nan 8.360 nan 0.000 0.467 36 V N 1.255 121.210 119.914 0.069 0.000 2.358 36 V HA -0.260 3.851 4.120 -0.015 0.000 0.246 36 V C 2.230 178.311 176.094 -0.023 0.000 1.047 36 V CA 1.253 63.575 62.300 0.037 0.000 1.035 36 V CB -0.304 31.522 31.823 0.005 0.000 0.658 36 V HN 0.351 nan 8.190 nan 0.000 0.452 37 M N -0.044 119.536 119.600 -0.033 0.000 2.108 37 M HA -0.151 4.319 4.480 -0.015 0.000 0.261 37 M C 2.454 178.728 176.300 -0.043 0.000 1.066 37 M CA 2.258 57.525 55.300 -0.055 0.000 1.107 37 M CB -1.528 31.049 32.600 -0.039 0.000 1.356 37 M HN 0.406 nan 8.290 nan 0.000 0.406 38 A N 0.067 122.865 122.820 -0.038 0.000 1.883 38 A HA -0.100 4.211 4.320 -0.015 0.000 0.217 38 A C 2.460 180.011 177.584 -0.056 0.000 1.186 38 A CA 1.968 53.969 52.037 -0.059 0.000 0.624 38 A CB -1.042 17.906 19.000 -0.087 0.000 0.822 38 A HN 0.306 nan 8.150 nan 0.000 0.444 39 V N 0.169 120.069 119.914 -0.023 0.000 2.343 39 V HA -0.216 3.894 4.120 -0.015 0.000 0.247 39 V C 2.634 178.741 176.094 0.021 0.000 1.051 39 V CA 2.002 64.319 62.300 0.028 0.000 1.036 39 V CB -0.778 31.126 31.823 0.136 0.000 0.654 39 V HN 0.459 nan 8.190 nan 0.000 0.451 40 R N -0.112 120.384 120.500 -0.006 0.000 2.193 40 R HA -0.014 4.317 4.340 -0.015 0.000 0.213 40 R C 2.127 178.426 176.300 -0.001 0.000 1.055 40 R CA 0.969 57.064 56.100 -0.008 0.000 0.995 40 R CB -0.150 30.094 30.300 -0.094 0.000 0.893 40 R HN 0.510 nan 8.270 nan 0.000 0.459 41 K N -0.188 120.200 120.400 -0.020 0.000 2.367 41 K HA 0.014 4.325 4.320 -0.015 0.000 0.198 41 K C 1.329 177.916 176.600 -0.022 0.000 1.132 41 K CA 0.831 57.107 56.287 -0.018 0.000 0.941 41 K CB 0.499 32.982 32.500 -0.028 0.000 1.052 41 K HN 0.108 nan 8.250 nan 0.000 0.507 42 S N -1.085 114.591 115.700 -0.041 0.000 3.669 42 S HA 0.341 4.802 4.470 -0.015 0.000 0.171 42 S C -0.128 174.413 174.600 -0.098 0.000 0.855 42 S CA -0.365 57.802 58.200 -0.056 0.000 1.037 42 S CB 0.988 64.151 63.200 -0.061 0.000 1.477 42 S HN -0.079 nan 8.310 nan 0.000 0.854 43 V N 0.900 120.719 119.914 -0.160 0.000 2.891 43 V HA 0.757 4.867 4.120 -0.015 0.000 0.304 43 V C -0.470 175.446 176.094 -0.297 0.000 1.171 43 V CA -0.156 61.968 62.300 -0.294 0.000 0.943 43 V CB 1.572 33.077 31.823 -0.531 0.000 1.037 43 V HN 0.963 nan 8.190 nan 0.000 0.427 44 G N 3.205 111.837 108.800 -0.280 0.000 2.609 44 G HA2 0.663 4.614 3.960 -0.015 0.000 0.308 44 G HA3 0.663 4.614 3.960 -0.015 0.000 0.308 44 G C -1.008 173.675 174.900 -0.361 0.000 1.369 44 G CA -0.570 44.336 45.100 -0.323 0.000 0.958 44 G HN 0.661 nan 8.290 nan 0.000 0.499 45 M N 2.908 122.263 119.600 -0.408 0.000 2.205 45 M HA 0.710 5.180 4.480 -0.015 0.000 0.344 45 M C -1.592 174.643 176.300 -0.109 0.000 1.085 45 M CA -0.664 54.556 55.300 -0.133 0.000 1.001 45 M CB 0.833 33.359 32.600 -0.123 0.000 1.626 45 M HN 0.327 nan 8.290 nan 0.000 0.442 46 F N 2.205 122.325 119.950 0.284 0.000 2.495 46 F HA 0.370 4.887 4.527 -0.015 0.000 0.327 46 F C -0.099 175.967 175.800 0.444 0.000 1.103 46 F CA -1.011 57.202 58.000 0.355 0.000 0.949 46 F CB 1.153 40.299 39.000 0.243 0.000 1.142 46 F HN 0.469 nan 8.300 nan 0.000 0.457 47 D N 2.197 122.975 120.400 0.630 0.000 2.339 47 D HA 0.312 4.943 4.640 -0.015 0.000 0.241 47 D C -0.032 176.464 176.300 0.327 0.000 1.183 47 D CA -0.221 54.050 54.000 0.452 0.000 0.859 47 D CB 1.133 42.137 40.800 0.341 0.000 1.067 47 D HN 0.351 nan 8.370 nan 0.000 0.484 48 V N 1.471 121.560 119.914 0.290 0.000 2.887 48 V HA 0.271 4.381 4.120 -0.015 0.000 0.370 48 V C 0.985 177.132 176.094 0.087 0.000 1.322 48 V CA -0.482 61.975 62.300 0.261 0.000 1.267 48 V CB 0.012 31.896 31.823 0.102 0.000 1.344 48 V HN 0.336 nan 8.190 nan 0.000 0.573 49 S N 1.749 117.517 115.700 0.113 0.000 2.603 49 S HA -0.052 4.408 4.470 -0.015 0.000 0.229 49 S C 1.693 176.118 174.600 -0.292 0.000 0.972 49 S CA 1.098 59.270 58.200 -0.047 0.000 0.935 49 S CB -0.525 62.685 63.200 0.017 0.000 0.769 49 S HN 1.004 nan 8.310 nan 0.000 0.536 50 H N -0.101 118.570 119.070 -0.664 0.000 2.535 50 H HA 0.231 4.778 4.556 -0.016 0.000 0.273 50 H C 0.581 175.506 175.328 -0.672 0.000 0.983 50 H CA -0.025 55.207 56.048 -1.359 0.000 1.238 50 H CB -0.510 28.343 29.762 -1.515 0.000 1.412 50 H HN 0.288 nan 8.280 nan 0.000 0.562 51 M N 1.906 121.057 119.600 -0.748 0.000 2.252 51 M HA 0.221 4.691 4.480 -0.015 0.000 0.333 51 M C 0.989 177.089 176.300 -0.334 0.000 1.111 51 M CA 0.218 55.203 55.300 -0.525 0.000 1.140 51 M CB 0.723 33.053 32.600 -0.450 0.000 1.538 51 M HN 0.312 nan 8.290 nan 0.000 0.448 52 G N 1.897 110.509 108.800 -0.315 0.000 2.437 52 G HA2 0.568 4.518 3.960 -0.015 0.000 0.319 52 G HA3 0.568 4.518 3.960 -0.015 0.000 0.319 52 G C -1.073 173.549 174.900 -0.463 0.000 1.158 52 G CA -0.403 44.507 45.100 -0.317 0.000 0.899 52 G HN 0.649 nan 8.290 nan 0.000 0.502 53 E N -0.213 119.755 120.200 -0.387 0.000 2.246 53 E HA 0.468 4.808 4.350 -0.015 0.000 0.266 53 E C -1.162 175.375 176.600 -0.105 0.000 0.880 53 E CA -0.316 55.877 56.400 -0.345 0.000 0.762 53 E CB 2.188 31.754 29.700 -0.223 0.000 1.180 53 E HN 0.409 nan 8.360 nan 0.000 0.416 54 F N 2.076 121.993 119.950 -0.055 0.000 2.522 54 F HA 0.553 5.077 4.527 -0.005 0.000 0.324 54 F C -0.482 175.325 175.800 0.012 0.000 1.077 54 F CA -1.571 56.444 58.000 0.025 0.000 0.944 54 F CB 1.342 40.428 39.000 0.143 0.000 1.175 54 F HN 0.208 nan 8.300 nan 0.000 0.468 55 L N 3.338 124.713 121.223 0.253 0.000 2.322 55 L HA 0.665 4.995 4.340 -0.015 0.000 0.281 55 L C -1.112 175.856 176.870 0.163 0.000 1.014 55 L CA -0.673 54.254 54.840 0.145 0.000 0.815 55 L CB 1.731 43.843 42.059 0.090 0.000 1.247 55 L HN 0.353 nan 8.230 nan 0.000 0.421 56 V N 5.460 125.462 119.914 0.147 0.000 2.326 56 V HA 0.503 4.614 4.120 -0.015 0.000 0.281 56 V C -0.331 175.833 176.094 0.117 0.000 1.015 56 V CA -0.707 61.682 62.300 0.150 0.000 0.823 56 V CB 1.186 33.144 31.823 0.226 0.000 1.009 56 V HN 0.700 nan 8.190 nan 0.000 0.436 57 K N 3.344 123.791 120.400 0.078 0.000 2.270 57 K HA 0.883 5.194 4.320 -0.015 0.000 0.255 57 K C 0.074 176.704 176.600 0.049 0.000 0.936 57 K CA -0.606 55.723 56.287 0.070 0.000 0.809 57 K CB 2.468 35.002 32.500 0.057 0.000 1.131 57 K HN 0.938 nan 8.250 nan 0.000 0.427 58 G N 2.103 110.941 108.800 0.063 0.000 2.345 58 G HA2 -0.014 3.936 3.960 -0.015 0.000 0.310 58 G HA3 -0.014 3.936 3.960 -0.015 0.000 0.310 58 G C -2.824 172.121 174.900 0.075 0.000 1.476 58 G CA -1.044 44.087 45.100 0.051 0.000 0.978 58 G HN 0.251 nan 8.290 nan 0.000 0.656 59 P HA -0.016 nan 4.420 nan 0.000 0.217 59 P C 0.896 178.259 177.300 0.106 0.000 1.148 59 P CA 1.403 64.546 63.100 0.073 0.000 0.828 59 P CB 0.215 31.945 31.700 0.050 0.000 0.783 60 E N -1.455 118.822 120.200 0.129 0.000 2.496 60 E HA 0.286 4.627 4.350 -0.015 0.000 0.202 60 E C 1.390 178.145 176.600 0.258 0.000 1.021 60 E CA -0.266 56.257 56.400 0.205 0.000 1.015 60 E CB 0.046 29.894 29.700 0.246 0.000 1.102 60 E HN 0.112 nan 8.360 nan 0.000 0.452 61 A N 0.717 123.667 122.820 0.216 0.000 1.908 61 A HA -0.174 4.137 4.320 -0.015 0.000 0.218 61 A C 2.326 180.100 177.584 0.318 0.000 1.181 61 A CA 1.306 53.495 52.037 0.253 0.000 0.627 61 A CB -0.506 18.628 19.000 0.223 0.000 0.818 61 A HN 0.190 nan 8.150 nan 0.000 0.445 62 V N -0.310 119.808 119.914 0.340 0.000 2.295 62 V HA -0.226 3.885 4.120 -0.015 0.000 0.246 62 V C 2.784 179.102 176.094 0.374 0.000 1.049 62 V CA 2.380 64.943 62.300 0.438 0.000 1.024 62 V CB -0.924 31.072 31.823 0.287 0.000 0.648 62 V HN 0.556 nan 8.190 nan 0.000 0.447 63 S N -0.368 115.528 115.700 0.326 0.000 2.382 63 S HA -0.166 4.295 4.470 -0.015 0.000 0.228 63 S C 1.776 176.557 174.600 0.302 0.000 1.027 63 S CA 1.705 60.121 58.200 0.361 0.000 0.991 63 S CB -0.443 63.013 63.200 0.425 0.000 0.823 63 S HN 0.579 nan 8.310 nan 0.000 0.469 64 F N 2.746 122.663 119.950 -0.055 0.000 2.075 64 F HA -0.101 4.414 4.527 -0.020 0.000 0.297 64 F C 1.890 177.512 175.800 -0.296 0.000 1.113 64 F CA 1.052 58.665 58.000 -0.645 0.000 1.218 64 F CB -0.517 38.188 39.000 -0.491 0.000 0.984 64 F HN 0.076 nan 8.300 nan 0.000 0.472 65 I N 0.541 120.953 120.570 -0.263 0.000 2.163 65 I HA -0.300 3.861 4.170 -0.015 0.000 0.243 65 I C 2.153 178.093 176.117 -0.296 0.000 1.085 65 I CA 1.923 62.941 61.300 -0.469 0.000 1.347 65 I CB -1.487 36.076 38.000 -0.728 0.000 1.044 65 I HN 0.172 nan 8.210 nan 0.000 0.408 66 D N 0.254 120.648 120.400 -0.010 0.000 2.221 66 D HA -0.240 4.391 4.640 -0.015 0.000 0.204 66 D C 2.008 178.372 176.300 0.106 0.000 0.982 66 D CA 0.830 54.892 54.000 0.103 0.000 0.857 66 D CB -0.115 40.826 40.800 0.236 0.000 0.934 66 D HN 0.266 nan 8.370 nan 0.000 0.475 67 F N 0.125 120.023 119.950 -0.087 0.000 2.234 67 F HA 0.109 4.624 4.527 -0.020 0.000 0.296 67 F C 1.728 177.463 175.800 -0.109 0.000 1.089 67 F CA 0.839 58.822 58.000 -0.028 0.000 1.343 67 F CB -0.042 38.932 39.000 -0.044 0.000 1.040 67 F HN -0.053 nan 8.300 nan 0.000 0.498 68 L N 0.394 121.386 121.223 -0.386 0.000 2.095 68 L HA 0.039 4.370 4.340 -0.015 0.000 0.204 68 L C 1.013 177.702 176.870 -0.302 0.000 1.080 68 L CA 0.480 55.056 54.840 -0.440 0.000 0.759 68 L CB -0.492 41.237 42.059 -0.550 0.000 0.914 68 L HN 0.108 nan 8.230 nan 0.000 0.439 69 I N -3.698 116.686 120.570 -0.309 0.000 2.664 69 I HA 0.204 4.365 4.170 -0.015 0.000 0.308 69 I C 1.423 177.262 176.117 -0.465 0.000 0.984 69 I CA -0.444 60.654 61.300 -0.336 0.000 1.213 69 I CB 1.573 39.374 38.000 -0.332 0.000 1.379 69 I HN -0.021 nan 8.210 nan 0.000 0.501 70 T N -0.258 113.933 114.554 -0.606 0.000 2.985 70 T HA 0.019 4.360 4.350 -0.015 0.000 0.266 70 T C 0.957 175.233 174.700 -0.708 0.000 1.076 70 T CA 0.303 61.797 62.100 -1.009 0.000 1.135 70 T CB -0.457 67.937 68.868 -0.791 0.000 0.890 70 T HN 0.652 nan 8.240 nan 0.000 0.480 71 N N 2.284 120.719 118.700 -0.441 0.000 2.445 71 N HA 0.156 4.886 4.740 -0.015 0.000 0.264 71 N C -1.004 174.426 175.510 -0.132 0.000 1.227 71 N CA -0.313 52.577 53.050 -0.266 0.000 0.963 71 N CB 1.101 39.454 38.487 -0.223 0.000 1.188 71 N HN 0.224 nan 8.380 nan 0.000 0.491 72 D N 1.355 121.729 120.400 -0.043 0.000 2.402 72 D HA 0.020 4.651 4.640 -0.015 0.000 0.235 72 D C 0.336 176.701 176.300 0.109 0.000 1.226 72 D CA -0.031 53.989 54.000 0.033 0.000 0.918 72 D CB -0.519 40.299 40.800 0.030 0.000 1.043 72 D HN 0.369 nan 8.370 nan 0.000 0.506 73 F N 2.491 122.429 119.950 -0.021 0.000 2.619 73 F HA 0.004 4.523 4.527 -0.012 0.000 0.293 73 F C 2.324 178.148 175.800 0.040 0.000 1.119 73 F CA 0.687 58.693 58.000 0.009 0.000 1.445 73 F CB 0.030 39.030 39.000 -0.001 0.000 1.119 73 F HN 0.402 nan 8.300 nan 0.000 0.573 74 S N -0.840 114.928 115.700 0.112 0.000 2.469 74 S HA -0.158 4.303 4.470 -0.015 0.000 0.238 74 S C 1.915 176.493 174.600 -0.036 0.000 0.998 74 S CA 1.199 59.430 58.200 0.050 0.000 0.957 74 S CB -0.970 62.293 63.200 0.105 0.000 0.764 74 S HN 0.433 nan 8.310 nan 0.000 0.514 75 S N 0.699 116.366 115.700 -0.056 0.000 2.492 75 S HA 0.349 4.809 4.470 -0.015 0.000 0.218 75 S C 0.641 175.177 174.600 -0.108 0.000 1.016 75 S CA -0.570 57.596 58.200 -0.056 0.000 0.916 75 S CB -0.661 62.530 63.200 -0.015 0.000 0.791 75 S HN 0.459 nan 8.310 nan 0.000 0.513 76 L N 3.839 124.941 121.223 -0.201 0.000 2.525 76 L HA 0.214 4.545 4.340 -0.015 0.000 0.278 76 L C -1.985 174.766 176.870 -0.198 0.000 1.218 76 L CA -1.093 53.615 54.840 -0.219 0.000 0.878 76 L CB 0.158 41.997 42.059 -0.365 0.000 1.127 76 L HN 0.226 nan 8.230 nan 0.000 0.492 77 P HA 0.192 nan 4.420 nan 0.000 0.283 77 P C -1.192 176.059 177.300 -0.081 0.000 1.278 77 P CA -0.817 62.232 63.100 -0.086 0.000 0.834 77 P CB 0.924 32.588 31.700 -0.060 0.000 1.150 78 D N -0.149 120.215 120.400 -0.060 0.000 2.506 78 D HA 0.212 4.842 4.640 -0.015 0.000 0.234 78 D C 1.558 177.761 176.300 -0.162 0.000 1.143 78 D CA 1.788 55.758 54.000 -0.049 0.000 0.871 78 D CB -0.401 40.380 40.800 -0.032 0.000 1.190 78 D HN 0.736 nan 8.370 nan 0.000 0.459 79 G N 0.494 109.102 108.800 -0.321 0.000 2.143 79 G HA2 -0.299 3.651 3.960 -0.015 0.000 0.248 79 G HA3 -0.299 3.651 3.960 -0.015 0.000 0.248 79 G C 0.368 174.817 174.900 -0.753 0.000 0.991 79 G CA 0.680 45.209 45.100 -0.952 0.000 0.689 79 G HN 0.530 nan 8.290 nan 0.000 0.522 80 K N 0.186 120.487 120.400 -0.165 0.000 2.318 80 K HA 0.878 5.188 4.320 -0.015 0.000 0.249 80 K C 0.078 176.871 176.600 0.322 0.000 0.942 80 K CA 0.136 56.459 56.287 0.060 0.000 0.808 80 K CB 1.686 34.195 32.500 0.014 0.000 1.189 80 K HN 0.812 nan 8.250 nan 0.000 0.428 81 A N 3.339 126.302 122.820 0.238 0.000 2.350 81 A HA 0.843 5.154 4.320 -0.015 0.000 0.318 81 A C -1.258 176.514 177.584 0.313 0.000 1.132 81 A CA -0.791 51.344 52.037 0.164 0.000 0.811 81 A CB 0.788 19.591 19.000 -0.328 0.000 1.313 81 A HN 0.745 nan 8.150 nan 0.000 0.454 82 I N -0.358 120.404 120.570 0.319 0.000 2.752 82 I HA 0.472 4.633 4.170 -0.015 0.000 0.295 82 I C -1.838 174.428 176.117 0.248 0.000 1.219 82 I CA -0.729 60.728 61.300 0.262 0.000 1.030 82 I CB 1.886 40.015 38.000 0.215 0.000 1.259 82 I HN 0.783 nan 8.210 nan 0.000 0.423 83 Y N 6.881 127.185 120.300 0.006 0.000 2.310 83 Y HA 0.709 5.250 4.550 -0.014 0.000 0.326 83 Y C -0.204 175.572 175.900 -0.207 0.000 1.151 83 Y CA 0.243 58.313 58.100 -0.049 0.000 1.195 83 Y CB 1.322 39.732 38.460 -0.083 0.000 1.210 83 Y HN 0.606 nan 8.280 nan 0.000 0.483 84 S N 3.373 118.514 115.700 -0.932 0.000 2.655 84 S HA 0.748 5.208 4.470 -0.015 0.000 0.266 84 S C -2.181 171.929 174.600 -0.817 0.000 1.149 84 S CA -0.610 57.099 58.200 -0.819 0.000 0.818 84 S CB 0.633 63.555 63.200 -0.463 0.000 1.130 84 S HN 0.591 nan 8.310 nan 0.000 0.476 85 V N 2.099 121.656 119.914 -0.595 0.000 3.046 85 V HA 0.688 4.799 4.120 -0.015 0.000 0.316 85 V C -0.471 175.405 176.094 -0.362 0.000 1.104 85 V CA -0.722 61.314 62.300 -0.439 0.000 1.006 85 V CB 1.977 33.572 31.823 -0.380 0.000 1.058 85 V HN 0.883 nan 8.190 nan 0.000 0.440 86 M N 2.617 122.040 119.600 -0.296 0.000 2.190 86 M HA 0.553 5.024 4.480 -0.015 0.000 0.312 86 M C -1.374 174.763 176.300 -0.272 0.000 0.990 86 M CA -0.076 55.067 55.300 -0.262 0.000 0.927 86 M CB 1.085 33.544 32.600 -0.234 0.000 1.571 86 M HN 0.734 nan 8.290 nan 0.000 0.427 87 C N 3.168 122.341 119.300 -0.211 0.000 2.486 87 C HA 0.648 5.099 4.460 -0.015 0.000 0.348 87 C C 0.206 175.053 174.990 -0.239 0.000 1.203 87 C CA -0.810 58.084 59.018 -0.206 0.000 1.911 87 C CB 1.444 29.128 27.740 -0.094 0.000 2.340 87 C HN 0.960 nan 8.230 nan 0.000 0.511 88 N N 0.700 119.232 118.700 -0.280 0.000 2.418 88 N HA 0.211 4.942 4.740 -0.015 0.000 0.283 88 N C 0.471 175.988 175.510 0.012 0.000 1.267 88 N CA -0.423 52.486 53.050 -0.235 0.000 0.975 88 N CB 0.176 38.483 38.487 -0.299 0.000 1.167 88 N HN 0.589 nan 8.380 nan 0.000 0.581 89 E N -1.024 119.254 120.200 0.131 0.000 2.209 89 E HA -0.085 4.255 4.350 -0.015 0.000 0.196 89 E C 0.257 176.878 176.600 0.035 0.000 0.993 89 E CA 1.112 57.571 56.400 0.098 0.000 0.819 89 E CB -0.264 29.520 29.700 0.140 0.000 0.745 89 E HN 0.492 nan 8.360 nan 0.000 0.477 90 N N -0.894 117.818 118.700 0.021 0.000 2.322 90 N HA 0.071 4.801 4.740 -0.015 0.000 0.194 90 N C 0.701 176.211 175.510 -0.000 0.000 1.126 90 N CA 0.813 53.870 53.050 0.010 0.000 0.845 90 N CB 1.016 39.509 38.487 0.010 0.000 0.976 90 N HN 0.266 nan 8.380 nan 0.000 0.475 91 G N -0.059 108.732 108.800 -0.014 0.000 2.179 91 G HA2 -0.229 3.722 3.960 -0.015 0.000 0.260 91 G HA3 -0.229 3.722 3.960 -0.015 0.000 0.260 91 G C 0.496 175.361 174.900 -0.059 0.000 0.977 91 G CA 0.059 45.147 45.100 -0.020 0.000 0.641 91 G HN 0.564 nan 8.290 nan 0.000 0.533 92 G N -0.302 108.456 108.800 -0.069 0.000 2.483 92 G HA2 0.527 4.478 3.960 -0.015 0.000 0.248 92 G HA3 0.527 4.478 3.960 -0.015 0.000 0.248 92 G C 0.291 175.121 174.900 -0.117 0.000 1.248 92 G CA -0.541 44.509 45.100 -0.083 0.000 0.838 92 G HN 0.664 nan 8.290 nan 0.000 0.566 93 I N 2.337 122.858 120.570 -0.083 0.000 2.379 93 I HA 0.084 4.245 4.170 -0.015 0.000 0.290 93 I C 1.052 177.188 176.117 0.031 0.000 1.063 93 I CA -0.171 61.098 61.300 -0.052 0.000 1.351 93 I CB 1.094 39.097 38.000 0.004 0.000 1.410 93 I HN 0.471 nan 8.210 nan 0.000 0.505 94 I N 3.795 124.262 120.570 -0.172 0.000 2.406 94 I HA -0.011 4.149 4.170 -0.015 0.000 0.249 94 I C 0.455 176.316 176.117 -0.427 0.000 1.122 94 I CA 1.098 62.220 61.300 -0.296 0.000 1.431 94 I CB 0.027 37.666 38.000 -0.602 0.000 1.087 94 I HN 0.656 nan 8.210 nan 0.000 0.424 95 D N -0.517 119.666 120.400 -0.362 0.000 2.783 95 D HA 0.092 4.723 4.640 -0.015 0.000 0.253 95 D C -2.028 174.131 176.300 -0.235 0.000 1.206 95 D CA -0.560 53.116 54.000 -0.540 0.000 0.740 95 D CB 1.304 41.781 40.800 -0.537 0.000 1.313 95 D HN 0.024 nan 8.370 nan 0.000 0.427 96 D N 0.746 121.062 120.400 -0.141 0.000 2.272 96 D HA 0.658 5.288 4.640 -0.015 0.000 0.247 96 D C -0.207 175.984 176.300 -0.181 0.000 0.990 96 D CA -0.464 53.424 54.000 -0.186 0.000 0.931 96 D CB 1.578 42.350 40.800 -0.046 0.000 1.195 96 D HN 0.333 nan 8.370 nan 0.000 0.477 97 L N -1.988 119.085 121.223 -0.249 0.000 2.933 97 L HA 0.680 5.011 4.340 -0.015 0.000 0.271 97 L C -1.215 175.618 176.870 -0.061 0.000 1.071 97 L CA -1.372 53.384 54.840 -0.140 0.000 0.938 97 L CB 0.517 42.469 42.059 -0.177 0.000 1.534 97 L HN 0.234 nan 8.230 nan 0.000 0.396 98 V N 0.767 120.688 119.914 0.012 0.000 2.483 98 V HA 0.790 4.900 4.120 -0.015 0.000 0.297 98 V C -0.604 175.558 176.094 0.113 0.000 1.027 98 V CA -0.564 61.804 62.300 0.113 0.000 0.855 98 V CB 1.916 33.819 31.823 0.133 0.000 0.995 98 V HN 0.590 nan 8.190 nan 0.000 0.424 99 V N 5.245 125.231 119.914 0.120 0.000 2.459 99 V HA 0.486 4.596 4.120 -0.015 0.000 0.295 99 V C -0.908 175.401 176.094 0.358 0.000 1.029 99 V CA -0.763 61.620 62.300 0.138 0.000 0.874 99 V CB 1.651 33.380 31.823 -0.155 0.000 0.985 99 V HN 0.744 nan 8.190 nan 0.000 0.438 100 Y N 2.951 123.276 120.300 0.042 0.000 2.328 100 Y HA 0.415 4.956 4.550 -0.015 0.000 0.337 100 Y C 0.531 176.640 175.900 0.348 0.000 1.008 100 Y CA -0.724 57.413 58.100 0.061 0.000 1.129 100 Y CB 1.538 39.674 38.460 -0.539 0.000 1.185 100 Y HN 0.502 nan 8.280 nan 0.000 0.476 101 K N 3.558 124.367 120.400 0.683 0.000 2.231 101 K HA 0.267 4.578 4.320 -0.015 0.000 0.275 101 K C -0.090 176.832 176.600 0.536 0.000 1.105 101 K CA -0.149 56.456 56.287 0.530 0.000 0.931 101 K CB 0.464 33.008 32.500 0.073 0.000 1.296 101 K HN 0.673 nan 8.250 nan 0.000 0.446 102 V N 2.052 122.265 119.914 0.498 0.000 2.323 102 V HA -0.109 4.001 4.120 -0.015 0.000 0.244 102 V C 0.755 177.000 176.094 0.252 0.000 1.041 102 V CA 1.544 64.116 62.300 0.454 0.000 1.025 102 V CB -0.236 31.776 31.823 0.314 0.000 0.656 102 V HN 0.934 nan 8.190 nan 0.000 0.451 103 S N -2.203 113.619 115.700 0.204 0.000 2.636 103 S HA 0.362 4.823 4.470 -0.015 0.000 0.268 103 S C -2.531 172.150 174.600 0.134 0.000 1.159 103 S CA -0.380 57.899 58.200 0.132 0.000 0.815 103 S CB 1.165 64.432 63.200 0.111 0.000 1.130 103 S HN 0.007 nan 8.310 nan 0.000 0.471 104 P HA 0.033 nan 4.420 nan 0.000 0.222 104 P C -0.046 177.333 177.300 0.132 0.000 1.147 104 P CA 1.351 64.516 63.100 0.108 0.000 0.790 104 P CB -0.288 31.458 31.700 0.076 0.000 0.780 105 D N -0.984 119.488 120.400 0.119 0.000 2.395 105 D HA 0.110 4.741 4.640 -0.015 0.000 0.213 105 D C 0.264 176.640 176.300 0.126 0.000 1.110 105 D CA 0.203 54.271 54.000 0.113 0.000 0.835 105 D CB 0.429 41.279 40.800 0.084 0.000 0.965 105 D HN 0.255 nan 8.370 nan 0.000 0.505 106 E N 0.595 120.890 120.200 0.159 0.000 2.311 106 E HA 0.618 4.959 4.350 -0.015 0.000 0.281 106 E C -1.784 174.945 176.600 0.216 0.000 0.905 106 E CA -0.753 55.743 56.400 0.161 0.000 0.778 106 E CB 1.418 31.197 29.700 0.132 0.000 1.240 106 E HN 0.011 nan 8.360 nan 0.000 0.410 107 A N 4.493 127.433 122.820 0.199 0.000 2.414 107 A HA 0.727 5.038 4.320 -0.015 0.000 0.306 107 A C -1.672 175.973 177.584 0.102 0.000 1.054 107 A CA -0.705 51.462 52.037 0.217 0.000 0.724 107 A CB 1.338 20.451 19.000 0.189 0.000 1.267 107 A HN 0.596 nan 8.150 nan 0.000 0.418 108 L N 2.403 123.652 121.223 0.043 0.000 2.362 108 L HA 0.735 5.066 4.340 -0.015 0.000 0.275 108 L C -0.953 175.855 176.870 -0.103 0.000 0.998 108 L CA -0.685 54.096 54.840 -0.098 0.000 0.820 108 L CB 1.455 43.310 42.059 -0.339 0.000 1.270 108 L HN 0.829 nan 8.230 nan 0.000 0.415 109 M N 5.511 125.056 119.600 -0.090 0.000 2.167 109 M HA 0.434 4.904 4.480 -0.015 0.000 0.333 109 M C -1.015 175.121 176.300 -0.273 0.000 1.030 109 M CA -0.757 54.473 55.300 -0.117 0.000 0.963 109 M CB 1.934 34.522 32.600 -0.019 0.000 1.589 109 M HN 0.228 nan 8.290 nan 0.000 0.431 110 V N 4.717 124.498 119.914 -0.221 0.000 2.347 110 V HA 0.561 4.671 4.120 -0.015 0.000 0.280 110 V C 0.009 175.931 176.094 -0.287 0.000 1.021 110 V CA -0.719 61.414 62.300 -0.279 0.000 0.847 110 V CB 1.300 33.032 31.823 -0.153 0.000 0.990 110 V HN 0.740 nan 8.190 nan 0.000 0.444 111 V N 2.389 122.058 119.914 -0.408 0.000 3.158 111 V HA 0.685 4.796 4.120 -0.015 0.000 0.315 111 V C -0.049 175.873 176.094 -0.287 0.000 1.148 111 V CA -1.183 60.915 62.300 -0.337 0.000 1.042 111 V CB 2.132 33.722 31.823 -0.389 0.000 1.101 111 V HN 0.672 nan 8.190 nan 0.000 0.448 112 N N 0.849 119.417 118.700 -0.221 0.000 2.518 112 N HA 0.316 5.047 4.740 -0.015 0.000 0.266 112 N C 1.274 176.708 175.510 -0.127 0.000 1.196 112 N CA 0.521 53.470 53.050 -0.168 0.000 0.947 112 N CB 1.775 40.204 38.487 -0.097 0.000 1.098 112 N HN 1.020 nan 8.380 nan 0.000 0.450 113 A N 2.902 125.654 122.820 -0.113 0.000 1.884 113 A HA -0.251 4.060 4.320 -0.015 0.000 0.219 113 A C 2.025 179.669 177.584 0.099 0.000 1.197 113 A CA 2.481 54.518 52.037 0.000 0.000 0.637 113 A CB -0.929 18.097 19.000 0.043 0.000 0.827 113 A HN 0.766 nan 8.150 nan 0.000 0.450 114 A N -0.937 121.901 122.820 0.030 0.000 2.125 114 A HA -0.097 4.213 4.320 -0.015 0.000 0.219 114 A C 1.492 179.085 177.584 0.015 0.000 1.156 114 A CA 1.492 53.538 52.037 0.015 0.000 0.671 114 A CB -0.375 18.601 19.000 -0.040 0.000 0.794 114 A HN 0.572 nan 8.150 nan 0.000 0.459 115 N N -0.698 117.989 118.700 -0.020 0.000 2.204 115 N HA 0.219 4.950 4.740 -0.015 0.000 0.219 115 N C 1.097 176.642 175.510 0.059 0.000 1.151 115 N CA -0.015 53.011 53.050 -0.041 0.000 0.867 115 N CB 0.171 38.531 38.487 -0.212 0.000 1.043 115 N HN 0.480 nan 8.380 nan 0.000 0.516 116 I N 1.087 121.723 120.570 0.111 0.000 2.118 116 I HA -0.267 3.894 4.170 -0.015 0.000 0.241 116 I C 2.158 178.477 176.117 0.336 0.000 1.070 116 I CA 1.295 62.747 61.300 0.253 0.000 1.327 116 I CB 0.034 38.158 38.000 0.207 0.000 1.034 116 I HN 0.034 nan 8.210 nan 0.000 0.405 117 E N 0.894 121.218 120.200 0.207 0.000 2.031 117 E HA -0.253 4.088 4.350 -0.015 0.000 0.193 117 E C 2.075 178.793 176.600 0.197 0.000 0.994 117 E CA 1.219 57.733 56.400 0.190 0.000 0.800 117 E CB -0.365 29.405 29.700 0.118 0.000 0.752 117 E HN 0.420 nan 8.360 nan 0.000 0.447 118 K N 0.730 121.217 120.400 0.144 0.000 2.032 118 K HA -0.194 4.117 4.320 -0.015 0.000 0.209 118 K C 1.642 178.350 176.600 0.181 0.000 1.048 118 K CA 1.875 58.236 56.287 0.124 0.000 0.927 118 K CB 0.010 32.537 32.500 0.045 0.000 0.712 118 K HN -0.071 nan 8.250 nan 0.000 0.441 119 D N 0.080 120.602 120.400 0.203 0.000 2.084 119 D HA -0.169 4.462 4.640 -0.015 0.000 0.194 119 D C 1.661 178.169 176.300 0.347 0.000 0.990 119 D CA 0.976 55.153 54.000 0.296 0.000 0.826 119 D CB -0.411 40.611 40.800 0.369 0.000 0.971 119 D HN 0.175 nan 8.370 nan 0.000 0.453 120 F N 1.680 121.675 119.950 0.075 0.000 2.126 120 F HA -0.154 4.364 4.527 -0.014 0.000 0.299 120 F C 1.884 177.616 175.800 -0.114 0.000 1.096 120 F CA 1.413 59.196 58.000 -0.362 0.000 1.255 120 F CB -0.494 38.205 39.000 -0.502 0.000 0.997 120 F HN -0.042 nan 8.300 nan 0.000 0.479 121 N N -0.868 117.853 118.700 0.035 0.000 2.166 121 N HA -0.260 4.471 4.740 -0.015 0.000 0.186 121 N C 1.971 177.502 175.510 0.034 0.000 1.019 121 N CA 1.080 54.119 53.050 -0.018 0.000 0.856 121 N CB -0.565 37.975 38.487 0.089 0.000 0.993 121 N HN 0.488 nan 8.380 nan 0.000 0.426 122 W N 2.183 123.475 121.300 -0.014 0.000 2.379 122 W HA -0.076 4.573 4.660 -0.018 0.000 0.307 122 W C 1.580 178.182 176.519 0.139 0.000 1.200 122 W CA 0.982 58.377 57.345 0.082 0.000 1.297 122 W CB -0.257 29.234 29.460 0.051 0.000 1.140 122 W HN 0.008 nan 8.180 nan 0.000 0.507 123 I N 0.980 121.607 120.570 0.096 0.000 2.226 123 I HA -0.326 3.835 4.170 -0.015 0.000 0.245 123 I C 2.497 178.610 176.117 -0.006 0.000 1.100 123 I CA 1.473 62.792 61.300 0.031 0.000 1.374 123 I CB -0.621 37.410 38.000 0.052 0.000 1.057 123 I HN -0.122 nan 8.210 nan 0.000 0.413 124 K N 0.614 120.842 120.400 -0.285 0.000 2.148 124 K HA -0.096 4.215 4.320 -0.015 0.000 0.204 124 K C 2.006 178.470 176.600 -0.227 0.000 1.050 124 K CA 1.566 57.651 56.287 -0.336 0.000 0.942 124 K CB -0.068 32.088 32.500 -0.573 0.000 0.724 124 K HN 0.357 nan 8.250 nan 0.000 0.446 125 S N -0.134 115.424 115.700 -0.238 0.000 2.660 125 S HA -0.038 4.422 4.470 -0.015 0.000 0.223 125 S C 0.917 175.203 174.600 -0.523 0.000 0.963 125 S CA 0.376 58.377 58.200 -0.332 0.000 0.932 125 S CB -0.174 62.820 63.200 -0.342 0.000 0.775 125 S HN 0.292 nan 8.310 nan 0.000 0.531 126 H N 0.436 119.409 119.070 -0.161 0.000 3.233 126 H HA 0.278 4.830 4.556 -0.006 0.000 0.263 126 H C 1.469 176.948 175.328 0.251 0.000 1.168 126 H CA 0.698 56.753 56.048 0.011 0.000 1.159 126 H CB 0.688 30.396 29.762 -0.089 0.000 1.593 126 H HN 0.633 nan 8.280 nan 0.000 0.580 127 S N 0.234 115.988 115.700 0.090 0.000 2.562 127 S HA -0.057 4.404 4.470 -0.015 0.000 0.221 127 S C 1.916 176.482 174.600 -0.057 0.000 0.975 127 S CA 0.175 58.233 58.200 -0.236 0.000 0.918 127 S CB 0.479 63.380 63.200 -0.498 0.000 0.772 127 S HN 0.254 nan 8.310 nan 0.000 0.531 128 K N 2.239 122.627 120.400 -0.020 0.000 2.032 128 K HA -0.220 4.091 4.320 -0.015 0.000 0.218 128 K C 0.613 177.174 176.600 -0.064 0.000 1.054 128 K CA 2.197 58.452 56.287 -0.053 0.000 0.941 128 K CB -0.438 32.021 32.500 -0.069 0.000 0.720 128 K HN 0.393 nan 8.250 nan 0.000 0.449 129 N N -0.483 118.175 118.700 -0.070 0.000 2.362 129 N HA 0.139 4.870 4.740 -0.015 0.000 0.211 129 N C -1.234 173.920 175.510 -0.593 0.000 1.170 129 N CA 0.213 53.076 53.050 -0.312 0.000 0.828 129 N CB 0.202 38.436 38.487 -0.421 0.000 1.034 129 N HN 0.035 nan 8.380 nan 0.000 0.475 130 F N -0.709 119.139 119.950 -0.170 0.000 2.540 130 F HA 0.230 4.745 4.527 -0.020 0.000 0.317 130 F C 0.294 175.986 175.800 -0.178 0.000 1.104 130 F CA -1.532 56.371 58.000 -0.161 0.000 0.913 130 F CB 1.273 40.159 39.000 -0.189 0.000 1.170 130 F HN -0.183 nan 8.300 nan 0.000 0.450 131 D N 3.431 123.851 120.400 0.034 0.000 2.551 131 D HA 0.350 4.981 4.640 -0.015 0.000 0.223 131 D C -0.776 175.522 176.300 -0.004 0.000 1.144 131 D CA 0.303 54.299 54.000 -0.007 0.000 1.025 131 D CB -0.058 40.741 40.800 -0.002 0.000 1.085 131 D HN 0.369 nan 8.370 nan 0.000 0.506 132 V N -0.649 119.221 119.914 -0.073 0.000 3.188 132 V HA 0.662 4.773 4.120 -0.015 0.000 0.305 132 V C -0.777 175.232 176.094 -0.141 0.000 1.232 132 V CA -1.035 61.201 62.300 -0.107 0.000 1.043 132 V CB 2.193 33.886 31.823 -0.218 0.000 1.068 132 V HN 0.125 nan 8.190 nan 0.000 0.439 133 E N 0.689 120.833 120.200 -0.093 0.000 2.224 133 E HA 0.685 5.026 4.350 -0.015 0.000 0.265 133 E C -1.603 174.971 176.600 -0.043 0.000 0.878 133 E CA -0.718 55.638 56.400 -0.073 0.000 0.759 133 E CB 2.588 32.272 29.700 -0.026 0.000 1.164 133 E HN 0.662 nan 8.360 nan 0.000 0.414 134 V N 2.508 122.389 119.914 -0.055 0.000 2.435 134 V HA 0.459 4.569 4.120 -0.015 0.000 0.290 134 V C -0.138 176.045 176.094 0.148 0.000 1.030 134 V CA -0.517 61.800 62.300 0.028 0.000 0.881 134 V CB 1.424 33.205 31.823 -0.071 0.000 0.983 134 V HN 0.761 nan 8.190 nan 0.000 0.445 135 S N 2.882 118.723 115.700 0.236 0.000 2.570 135 S HA 0.536 4.997 4.470 -0.015 0.000 0.286 135 S C -0.849 173.849 174.600 0.164 0.000 1.099 135 S CA -0.905 57.436 58.200 0.235 0.000 0.913 135 S CB 1.727 64.994 63.200 0.110 0.000 1.085 135 S HN 0.751 nan 8.310 nan 0.000 0.480 136 N N 1.230 119.830 118.700 -0.165 0.000 2.469 136 N HA 0.418 5.149 4.740 -0.015 0.000 0.253 136 N C 0.480 175.939 175.510 -0.086 0.000 0.970 136 N CA -0.767 52.102 53.050 -0.302 0.000 0.940 136 N CB 0.596 38.447 38.487 -1.060 0.000 1.128 136 N HN 0.794 nan 8.380 nan 0.000 0.503 137 I N 0.813 121.397 120.570 0.023 0.000 3.941 137 I HA 0.234 4.394 4.170 -0.015 0.000 0.335 137 I C 0.863 176.977 176.117 -0.005 0.000 1.402 137 I CA -0.344 60.956 61.300 -0.001 0.000 1.112 137 I CB 0.501 38.501 38.000 0.001 0.000 1.043 137 I HN 0.274 nan 8.210 nan 0.000 0.395 138 S N 1.711 117.413 115.700 0.004 0.000 2.374 138 S HA -0.255 4.206 4.470 -0.015 0.000 0.227 138 S C 1.569 176.196 174.600 0.044 0.000 1.037 138 S CA 2.282 60.487 58.200 0.009 0.000 1.024 138 S CB -0.466 62.757 63.200 0.038 0.000 0.861 138 S HN 0.610 nan 8.310 nan 0.000 0.456 139 D N 0.981 121.405 120.400 0.039 0.000 2.265 139 D HA -0.093 4.538 4.640 -0.015 0.000 0.208 139 D C 1.561 177.890 176.300 0.048 0.000 0.977 139 D CA 1.512 55.544 54.000 0.053 0.000 0.871 139 D CB -0.046 40.765 40.800 0.018 0.000 0.925 139 D HN 0.583 nan 8.370 nan 0.000 0.485 140 T N -3.330 111.241 114.554 0.028 0.000 3.288 140 T HA 0.227 4.568 4.350 -0.015 0.000 0.293 140 T C 0.240 174.950 174.700 0.017 0.000 1.008 140 T CA -0.244 61.870 62.100 0.024 0.000 0.929 140 T CB -0.070 68.806 68.868 0.014 0.000 1.152 140 T HN 0.040 nan 8.240 nan 0.000 0.517 141 T N -0.367 114.195 114.554 0.012 0.000 2.841 141 T HA 0.851 5.192 4.350 -0.015 0.000 0.283 141 T C -0.365 174.332 174.700 -0.004 0.000 1.000 141 T CA -0.688 61.407 62.100 -0.008 0.000 0.977 141 T CB 1.884 70.727 68.868 -0.042 0.000 0.979 141 T HN 0.444 nan 8.240 nan 0.000 0.446 142 A N 2.363 125.185 122.820 0.003 0.000 2.350 142 A HA 0.924 5.235 4.320 -0.015 0.000 0.318 142 A C -1.237 176.356 177.584 0.014 0.000 1.132 142 A CA -0.965 51.083 52.037 0.018 0.000 0.811 142 A CB 1.497 20.527 19.000 0.049 0.000 1.313 142 A HN 0.994 nan 8.150 nan 0.000 0.454 143 L N 1.079 122.324 121.223 0.037 0.000 2.505 143 L HA 0.671 5.002 4.340 -0.015 0.000 0.266 143 L C -1.505 175.448 176.870 0.139 0.000 0.954 143 L CA -0.025 54.846 54.840 0.051 0.000 0.852 143 L CB 1.459 43.508 42.059 -0.018 0.000 1.282 143 L HN 0.612 nan 8.230 nan 0.000 0.403 144 I N 4.299 124.980 120.570 0.185 0.000 2.436 144 I HA 0.703 4.863 4.170 -0.015 0.000 0.289 144 I C -0.149 176.148 176.117 0.300 0.000 1.010 144 I CA -0.777 60.699 61.300 0.293 0.000 1.098 144 I CB 2.098 40.288 38.000 0.317 0.000 1.266 144 I HN 0.762 nan 8.210 nan 0.000 0.434 145 A N 6.301 129.348 122.820 0.378 0.000 2.260 145 A HA 0.597 4.908 4.320 -0.015 0.000 0.314 145 A C -1.129 176.768 177.584 0.523 0.000 1.257 145 A CA -0.211 52.058 52.037 0.386 0.000 0.871 145 A CB 0.286 19.465 19.000 0.298 0.000 1.166 145 A HN 0.544 nan 8.150 nan 0.000 0.522 146 F N 3.144 123.260 119.950 0.276 0.000 2.325 146 F HA 0.380 4.898 4.527 -0.016 0.000 0.369 146 F C -0.059 175.901 175.800 0.266 0.000 1.095 146 F CA -0.272 57.871 58.000 0.238 0.000 1.082 146 F CB 1.122 40.242 39.000 0.200 0.000 1.289 146 F HN 0.552 nan 8.300 nan 0.000 0.462 147 Q N 3.599 123.470 119.800 0.118 0.000 2.342 147 Q HA 0.815 5.146 4.340 -0.015 0.000 0.267 147 Q C -0.167 175.831 176.000 -0.002 0.000 1.038 147 Q CA -0.906 54.969 55.803 0.121 0.000 0.832 147 Q CB 2.300 31.196 28.738 0.264 0.000 1.323 147 Q HN 0.879 nan 8.270 nan 0.000 0.448 148 G N 1.406 110.217 108.800 0.019 0.000 2.345 148 G HA2 0.071 4.021 3.960 -0.015 0.000 0.310 148 G HA3 0.071 4.021 3.960 -0.015 0.000 0.310 148 G C -2.745 172.162 174.900 0.011 0.000 1.476 148 G CA -0.877 44.220 45.100 -0.006 0.000 0.978 148 G HN 0.265 nan 8.290 nan 0.000 0.656 149 P HA 0.036 nan 4.420 nan 0.000 0.220 149 P C 1.169 178.489 177.300 0.033 0.000 1.148 149 P CA 1.225 64.338 63.100 0.021 0.000 0.803 149 P CB 0.137 31.847 31.700 0.017 0.000 0.782 150 K N -1.342 119.070 120.400 0.019 0.000 2.399 150 K HA 0.334 4.645 4.320 -0.015 0.000 0.204 150 K C 1.599 178.243 176.600 0.074 0.000 1.023 150 K CA -0.033 56.277 56.287 0.039 0.000 1.127 150 K CB 0.170 32.677 32.500 0.011 0.000 0.856 150 K HN -0.030 nan 8.250 nan 0.000 0.514 151 A N 1.692 124.565 122.820 0.088 0.000 1.865 151 A HA -0.280 4.031 4.320 -0.015 0.000 0.217 151 A C 2.205 180.051 177.584 0.437 0.000 1.191 151 A CA 1.559 53.718 52.037 0.205 0.000 0.623 151 A CB -0.401 18.751 19.000 0.254 0.000 0.826 151 A HN 0.374 nan 8.150 nan 0.000 0.444 152 Q N -0.151 119.914 119.800 0.443 0.000 2.002 152 Q HA -0.259 4.072 4.340 -0.015 0.000 0.204 152 Q C 2.118 178.230 176.000 0.187 0.000 0.988 152 Q CA 2.110 58.148 55.803 0.393 0.000 0.843 152 Q CB -0.299 28.684 28.738 0.408 0.000 0.908 152 Q HN 0.878 nan 8.270 nan 0.000 0.420 153 E N -1.090 119.202 120.200 0.153 0.000 2.267 153 E HA -0.167 4.173 4.350 -0.015 0.000 0.197 153 E C 1.521 178.177 176.600 0.094 0.000 0.998 153 E CA 1.567 58.025 56.400 0.096 0.000 0.830 153 E CB -0.141 29.604 29.700 0.075 0.000 0.751 153 E HN 0.254 nan 8.360 nan 0.000 0.491 154 T N 0.989 115.634 114.554 0.152 0.000 2.939 154 T HA -0.005 4.336 4.350 -0.015 0.000 0.254 154 T C 1.624 176.412 174.700 0.147 0.000 1.041 154 T CA 0.638 62.844 62.100 0.175 0.000 1.142 154 T CB -0.084 68.943 68.868 0.265 0.000 0.874 154 T HN 0.083 nan 8.240 nan 0.000 0.452 155 L N 1.210 122.530 121.223 0.162 0.000 2.179 155 L HA 0.113 4.444 4.340 -0.015 0.000 0.208 155 L C 2.384 179.171 176.870 -0.138 0.000 1.096 155 L CA 1.452 56.229 54.840 -0.106 0.000 0.779 155 L CB -0.694 41.247 42.059 -0.197 0.000 0.922 155 L HN 0.039 nan 8.230 nan 0.000 0.443 156 Q N 0.403 120.154 119.800 -0.082 0.000 2.133 156 Q HA -0.295 4.035 4.340 -0.015 0.000 0.208 156 Q C 1.991 177.947 176.000 -0.072 0.000 0.991 156 Q CA 2.336 58.088 55.803 -0.085 0.000 0.867 156 Q CB -0.273 28.443 28.738 -0.037 0.000 0.911 156 Q HN 0.689 nan 8.270 nan 0.000 0.417 157 E N -0.007 120.162 120.200 -0.051 0.000 2.187 157 E HA -0.186 4.155 4.350 -0.015 0.000 0.199 157 E C 1.805 178.368 176.600 -0.061 0.000 1.004 157 E CA 0.889 57.262 56.400 -0.045 0.000 0.813 157 E CB -0.113 29.567 29.700 -0.033 0.000 0.736 157 E HN 0.355 nan 8.360 nan 0.000 0.468 158 L N 0.551 121.719 121.223 -0.092 0.000 2.607 158 L HA 0.125 4.456 4.340 -0.015 0.000 0.228 158 L C 0.160 176.972 176.870 -0.098 0.000 1.123 158 L CA -0.197 54.584 54.840 -0.098 0.000 0.890 158 L CB 0.722 42.702 42.059 -0.132 0.000 1.103 158 L HN -0.111 nan 8.230 nan 0.000 0.468 159 V N 0.188 120.038 119.914 -0.105 0.000 2.398 159 V HA 0.128 4.239 4.120 -0.015 0.000 0.286 159 V C 1.023 177.077 176.094 -0.066 0.000 1.026 159 V CA -0.502 61.739 62.300 -0.098 0.000 0.868 159 V CB 1.674 33.412 31.823 -0.141 0.000 0.982 159 V HN 0.221 nan 8.190 nan 0.000 0.443 160 E N 1.601 121.772 120.200 -0.047 0.000 2.347 160 E HA -0.047 4.294 4.350 -0.015 0.000 0.196 160 E C -0.240 176.344 176.600 -0.026 0.000 1.008 160 E CA 0.528 56.909 56.400 -0.031 0.000 0.852 160 E CB 0.277 29.965 29.700 -0.021 0.000 0.783 160 E HN 0.682 nan 8.360 nan 0.000 0.505 161 D N -0.102 120.279 120.400 -0.031 0.000 2.299 161 D HA 0.255 4.886 4.640 -0.015 0.000 0.243 161 D C -0.018 176.265 176.300 -0.029 0.000 0.982 161 D CA -0.412 53.575 54.000 -0.021 0.000 0.924 161 D CB 1.486 42.279 40.800 -0.012 0.000 1.238 161 D HN -0.035 nan 8.370 nan 0.000 0.484 162 G N 0.706 109.497 108.800 -0.014 0.000 2.354 162 G HA2 0.252 4.202 3.960 -0.015 0.000 0.266 162 G HA3 0.252 4.202 3.960 -0.015 0.000 0.266 162 G C 1.135 176.034 174.900 -0.001 0.000 1.242 162 G CA -0.265 44.830 45.100 -0.008 0.000 0.923 162 G HN 0.410 nan 8.290 nan 0.000 0.476 163 L N 1.740 122.951 121.223 -0.019 0.000 2.156 163 L HA -0.027 4.304 4.340 -0.015 0.000 0.208 163 L C 2.706 179.656 176.870 0.133 0.000 1.095 163 L CA 0.507 55.347 54.840 0.000 0.000 0.770 163 L CB -0.163 41.802 42.059 -0.157 0.000 0.914 163 L HN 0.432 nan 8.230 nan 0.000 0.439 164 E N 0.898 121.159 120.200 0.101 0.000 2.097 164 E HA -0.257 4.084 4.350 -0.015 0.000 0.196 164 E C 1.964 178.624 176.600 0.100 0.000 1.000 164 E CA 1.475 57.941 56.400 0.110 0.000 0.804 164 E CB -0.055 29.687 29.700 0.071 0.000 0.740 164 E HN 0.554 nan 8.360 nan 0.000 0.454 165 E N 0.079 120.323 120.200 0.073 0.000 2.160 165 E HA -0.125 4.216 4.350 -0.015 0.000 0.195 165 E C 0.620 177.262 176.600 0.071 0.000 0.991 165 E CA 0.318 56.752 56.400 0.056 0.000 0.810 165 E CB -0.165 29.555 29.700 0.034 0.000 0.742 165 E HN 0.281 nan 8.360 nan 0.000 0.466 166 I N 2.089 122.725 120.570 0.110 0.000 2.494 166 I HA 0.041 4.202 4.170 -0.015 0.000 0.289 166 I C 0.496 176.701 176.117 0.146 0.000 1.106 166 I CA -0.581 60.798 61.300 0.131 0.000 1.369 166 I CB 0.382 38.510 38.000 0.214 0.000 1.410 166 I HN 0.013 nan 8.210 nan 0.000 0.523 167 A N 6.678 129.559 122.820 0.102 0.000 2.280 167 A HA 0.199 4.509 4.320 -0.015 0.000 0.268 167 A C -0.451 177.229 177.584 0.159 0.000 1.111 167 A CA -0.308 51.801 52.037 0.121 0.000 0.814 167 A CB 0.151 19.207 19.000 0.095 0.000 1.093 167 A HN 0.610 nan 8.150 nan 0.000 0.498 168 Y N -0.273 120.060 120.300 0.054 0.000 2.721 168 Y HA 0.147 4.688 4.550 -0.015 0.000 0.329 168 Y C 0.035 176.054 175.900 0.198 0.000 1.211 168 Y CA 1.216 59.369 58.100 0.088 0.000 1.512 168 Y CB -0.507 38.003 38.460 0.083 0.000 1.249 168 Y HN 0.628 nan 8.280 nan 0.000 0.549 169 Y N 1.601 121.606 120.300 -0.492 0.000 4.490 169 Y HA -0.310 4.231 4.550 -0.016 0.000 0.233 169 Y C 0.440 176.254 175.900 -0.142 0.000 1.101 169 Y CA 0.947 58.804 58.100 -0.404 0.000 2.010 169 Y CB -1.621 36.560 38.460 -0.466 0.000 1.622 169 Y HN 0.537 nan 8.280 nan 0.000 0.675 170 S N -0.216 115.480 115.700 -0.007 0.000 2.718 170 S HA 0.892 5.353 4.470 -0.015 0.000 0.300 170 S C -0.512 174.131 174.600 0.071 0.000 1.117 170 S CA -0.084 58.115 58.200 -0.002 0.000 1.002 170 S CB 1.994 65.183 63.200 -0.018 0.000 1.092 170 S HN 0.310 nan 8.310 nan 0.000 0.542 171 F N -0.590 119.347 119.950 -0.021 0.000 2.662 171 F HA 0.840 5.358 4.527 -0.014 0.000 0.312 171 F C -0.852 174.991 175.800 0.071 0.000 1.113 171 F CA -1.192 56.827 58.000 0.032 0.000 0.951 171 F CB 1.403 40.426 39.000 0.038 0.000 1.344 171 F HN 0.578 nan 8.300 nan 0.000 0.462 172 R N 1.712 122.373 120.500 0.268 0.000 2.643 172 R HA 0.429 4.760 4.340 -0.015 0.000 0.269 172 R C -1.871 174.558 176.300 0.215 0.000 1.037 172 R CA -0.921 55.264 56.100 0.140 0.000 0.894 172 R CB 2.200 32.529 30.300 0.049 0.000 1.238 172 R HN 0.904 nan 8.270 nan 0.000 0.459 173 K N 1.875 122.378 120.400 0.171 0.000 2.297 173 K HA 0.298 4.609 4.320 -0.015 0.000 0.286 173 K C -0.573 176.074 176.600 0.077 0.000 1.053 173 K CA -0.072 56.296 56.287 0.135 0.000 0.940 173 K CB 1.675 34.246 32.500 0.119 0.000 1.019 173 K HN 0.486 nan 8.250 nan 0.000 0.475 174 S N 2.665 118.399 115.700 0.057 0.000 2.819 174 S HA 0.578 5.039 4.470 -0.015 0.000 0.299 174 S C -1.444 173.163 174.600 0.012 0.000 1.192 174 S CA -0.827 57.388 58.200 0.025 0.000 0.847 174 S CB 0.867 64.073 63.200 0.009 0.000 1.224 174 S HN 0.455 nan 8.310 nan 0.000 0.537 175 I N 2.098 122.664 120.570 -0.006 0.000 2.389 175 I HA 0.510 4.671 4.170 -0.015 0.000 0.288 175 I C -1.193 174.905 176.117 -0.033 0.000 0.999 175 I CA -0.745 60.548 61.300 -0.012 0.000 1.129 175 I CB 1.841 39.835 38.000 -0.010 0.000 1.288 175 I HN 0.254 nan 8.210 nan 0.000 0.444 176 V N 5.552 125.444 119.914 -0.036 0.000 2.448 176 V HA 0.478 4.589 4.120 -0.015 0.000 0.295 176 V C 0.751 176.814 176.094 -0.052 0.000 1.025 176 V CA -0.613 61.649 62.300 -0.063 0.000 0.859 176 V CB 1.432 33.209 31.823 -0.076 0.000 0.988 176 V HN 0.986 nan 8.190 nan 0.000 0.431 177 A N 3.919 126.702 122.820 -0.062 0.000 2.748 177 A HA -0.008 4.303 4.320 -0.015 0.000 0.297 177 A C 1.735 179.304 177.584 -0.026 0.000 1.508 177 A CA 1.476 53.486 52.037 -0.047 0.000 0.799 177 A CB -1.551 17.419 19.000 -0.049 0.000 1.011 177 A HN 2.709 nan 8.150 nan 0.000 0.500 178 G N -3.584 105.202 108.800 -0.023 0.000 2.159 178 G HA2 0.103 4.053 3.960 -0.015 0.000 0.256 178 G HA3 0.103 4.053 3.960 -0.015 0.000 0.256 178 G C 0.908 175.804 174.900 -0.005 0.000 0.977 178 G CA 0.975 46.067 45.100 -0.012 0.000 0.652 178 G HN 2.514 nan 8.290 nan 0.000 0.531 179 V N -3.166 116.744 119.914 -0.006 0.000 2.823 179 V HA 0.813 4.924 4.120 -0.015 0.000 0.312 179 V C 0.095 176.191 176.094 0.004 0.000 1.072 179 V CA -1.519 60.782 62.300 0.002 0.000 0.937 179 V CB 1.892 33.720 31.823 0.008 0.000 1.013 179 V HN 0.279 nan 8.190 nan 0.000 0.430 180 E N 2.071 122.277 120.200 0.010 0.000 2.417 180 E HA 0.429 4.769 4.350 -0.015 0.000 0.261 180 E C -0.351 176.260 176.600 0.018 0.000 1.000 180 E CA 0.359 56.768 56.400 0.015 0.000 0.919 180 E CB 0.732 30.443 29.700 0.019 0.000 0.955 180 E HN 0.871 nan 8.360 nan 0.000 0.455 181 T N 2.661 117.230 114.554 0.024 0.000 2.916 181 T HA 0.304 4.645 4.350 -0.015 0.000 0.305 181 T C -1.149 173.585 174.700 0.058 0.000 1.119 181 T CA -0.780 61.338 62.100 0.030 0.000 1.008 181 T CB 1.178 70.057 68.868 0.019 0.000 1.129 181 T HN 0.163 nan 8.240 nan 0.000 0.480 182 L N 3.557 124.818 121.223 0.065 0.000 2.264 182 L HA 0.570 4.901 4.340 -0.015 0.000 0.287 182 L C -0.860 176.105 176.870 0.159 0.000 1.039 182 L CA -0.332 54.580 54.840 0.121 0.000 0.829 182 L CB 0.414 42.497 42.059 0.041 0.000 1.211 182 L HN 0.480 nan 8.230 nan 0.000 0.427 183 V N 4.195 124.225 119.914 0.193 0.000 2.383 183 V HA 0.632 4.742 4.120 -0.015 0.000 0.275 183 V C 0.179 176.449 176.094 0.293 0.000 1.036 183 V CA -0.345 62.072 62.300 0.196 0.000 0.889 183 V CB 1.233 33.114 31.823 0.096 0.000 0.985 183 V HN 0.876 nan 8.190 nan 0.000 0.459 184 S N 4.338 120.212 115.700 0.291 0.000 2.542 184 S HA 0.640 5.100 4.470 -0.015 0.000 0.293 184 S C -0.459 174.260 174.600 0.199 0.000 1.089 184 S CA -1.003 57.325 58.200 0.212 0.000 0.961 184 S CB 1.922 65.128 63.200 0.011 0.000 1.062 184 S HN 0.679 nan 8.310 nan 0.000 0.483 185 R N 1.921 122.453 120.500 0.054 0.000 2.870 185 R HA 0.394 4.725 4.340 -0.015 0.000 0.254 185 R C -0.463 175.679 176.300 -0.264 0.000 1.392 185 R CA 0.088 56.099 56.100 -0.150 0.000 1.322 185 R CB -0.605 29.648 30.300 -0.079 0.000 1.205 185 R HN 0.935 nan 8.270 nan 0.000 0.597 186 T N -1.126 113.277 114.554 -0.251 0.000 2.865 186 T HA 0.894 5.234 4.350 -0.015 0.000 0.294 186 T C -0.055 174.589 174.700 -0.093 0.000 1.119 186 T CA -0.624 61.272 62.100 -0.340 0.000 1.007 186 T CB 2.305 70.844 68.868 -0.548 0.000 1.225 186 T HN 0.439 nan 8.240 nan 0.000 0.515 187 G N -0.908 107.877 108.800 -0.025 0.000 2.349 187 G HA2 0.451 4.402 3.960 -0.015 0.000 0.294 187 G HA3 0.451 4.402 3.960 -0.015 0.000 0.294 187 G C -1.959 173.037 174.900 0.160 0.000 1.380 187 G CA -0.615 44.532 45.100 0.078 0.000 0.811 187 G HN 0.816 nan 8.290 nan 0.000 0.519 188 Y N 0.383 120.701 120.300 0.031 0.000 2.742 188 Y HA 0.355 4.896 4.550 -0.014 0.000 0.248 188 Y C 1.740 177.792 175.900 0.253 0.000 1.132 188 Y CA 0.582 58.760 58.100 0.130 0.000 1.142 188 Y CB 0.532 38.976 38.460 -0.026 0.000 1.222 188 Y HN 0.748 nan 8.280 nan 0.000 0.575 189 T N -5.004 109.719 114.554 0.281 0.000 2.955 189 T HA 0.378 4.719 4.350 -0.015 0.000 0.251 189 T C 1.633 176.375 174.700 0.070 0.000 1.002 189 T CA 0.587 62.750 62.100 0.105 0.000 0.970 189 T CB 0.340 69.276 68.868 0.114 0.000 1.091 189 T HN 0.528 nan 8.240 nan 0.000 0.495 190 G N 1.125 110.028 108.800 0.172 0.000 2.175 190 G HA2 -0.161 3.790 3.960 -0.015 0.000 0.244 190 G HA3 -0.161 3.790 3.960 -0.015 0.000 0.244 190 G C -0.179 174.749 174.900 0.047 0.000 0.982 190 G CA 0.130 45.259 45.100 0.049 0.000 0.641 190 G HN 0.612 nan 8.290 nan 0.000 0.527 191 E N 0.272 120.523 120.200 0.085 0.000 2.281 191 E HA 0.501 4.842 4.350 -0.015 0.000 0.257 191 E C -0.281 176.337 176.600 0.030 0.000 0.971 191 E CA -0.785 55.646 56.400 0.052 0.000 0.839 191 E CB 1.119 30.863 29.700 0.075 0.000 1.238 191 E HN 0.172 nan 8.360 nan 0.000 0.412 192 D N -0.771 119.625 120.400 -0.006 0.000 2.361 192 D HA 0.466 5.097 4.640 -0.015 0.000 0.239 192 D C -0.091 176.175 176.300 -0.057 0.000 1.200 192 D CA 0.659 54.628 54.000 -0.052 0.000 0.915 192 D CB 0.681 41.453 40.800 -0.046 0.000 1.170 192 D HN 0.522 nan 8.370 nan 0.000 0.444 193 G N -0.648 108.011 108.800 -0.236 0.000 2.321 193 G HA2 0.417 4.367 3.960 -0.015 0.000 0.298 193 G HA3 0.417 4.367 3.960 -0.015 0.000 0.298 193 G C -1.738 172.860 174.900 -0.503 0.000 1.385 193 G CA -0.882 44.122 45.100 -0.160 0.000 0.856 193 G HN 0.306 nan 8.290 nan 0.000 0.584 194 F N -0.453 119.615 119.950 0.197 0.000 2.650 194 F HA 0.747 5.264 4.527 -0.016 0.000 0.320 194 F C 0.114 176.009 175.800 0.158 0.000 1.091 194 F CA -0.845 57.248 58.000 0.154 0.000 0.962 194 F CB 2.388 41.480 39.000 0.152 0.000 1.363 194 F HN 0.415 nan 8.300 nan 0.000 0.482 195 E N 1.488 121.872 120.200 0.307 0.000 2.248 195 E HA 0.582 4.923 4.350 -0.015 0.000 0.267 195 E C -1.566 175.153 176.600 0.199 0.000 0.877 195 E CA -0.721 55.808 56.400 0.214 0.000 0.759 195 E CB 2.665 32.435 29.700 0.117 0.000 1.182 195 E HN 0.418 nan 8.360 nan 0.000 0.418 196 L N 3.616 124.937 121.223 0.163 0.000 2.316 196 L HA 0.484 4.814 4.340 -0.015 0.000 0.280 196 L C -0.290 176.628 176.870 0.080 0.000 1.006 196 L CA -0.359 54.547 54.840 0.110 0.000 0.836 196 L CB 1.123 43.230 42.059 0.079 0.000 1.221 196 L HN 0.436 nan 8.230 nan 0.000 0.418 197 M N 5.757 125.387 119.600 0.051 0.000 2.264 197 M HA 0.665 5.135 4.480 -0.015 0.000 0.352 197 M C -1.281 175.021 176.300 0.003 0.000 1.173 197 M CA -0.472 54.828 55.300 0.000 0.000 1.075 197 M CB 1.291 33.847 32.600 -0.073 0.000 1.621 197 M HN 0.559 nan 8.290 nan 0.000 0.457 198 L N 1.306 122.530 121.223 0.002 0.000 2.892 198 L HA 0.585 4.916 4.340 -0.015 0.000 0.269 198 L C -1.068 175.806 176.870 0.007 0.000 1.058 198 L CA -0.960 53.885 54.840 0.009 0.000 0.923 198 L CB 1.117 43.191 42.059 0.025 0.000 1.518 198 L HN 0.578 nan 8.230 nan 0.000 0.402 199 E N 0.430 120.636 120.200 0.011 0.000 2.384 199 E HA 0.305 4.646 4.350 -0.015 0.000 0.266 199 E C 0.858 177.472 176.600 0.022 0.000 1.012 199 E CA 0.406 56.814 56.400 0.013 0.000 0.901 199 E CB 1.490 31.198 29.700 0.013 0.000 0.967 199 E HN 0.784 nan 8.360 nan 0.000 0.435 200 A N 4.968 127.803 122.820 0.025 0.000 1.948 200 A HA -0.295 4.015 4.320 -0.015 0.000 0.220 200 A C 1.930 179.534 177.584 0.034 0.000 1.177 200 A CA 2.134 54.192 52.037 0.035 0.000 0.636 200 A CB -0.499 18.527 19.000 0.043 0.000 0.815 200 A HN 0.752 nan 8.150 nan 0.000 0.449 201 K N -0.922 119.494 120.400 0.028 0.000 2.211 201 K HA -0.122 4.188 4.320 -0.015 0.000 0.204 201 K C 0.810 177.426 176.600 0.027 0.000 1.047 201 K CA 1.603 57.905 56.287 0.025 0.000 0.935 201 K CB -0.325 32.188 32.500 0.020 0.000 0.728 201 K HN 0.366 nan 8.250 nan 0.000 0.452 202 N N 0.625 119.342 118.700 0.030 0.000 2.280 202 N HA 0.109 4.839 4.740 -0.015 0.000 0.192 202 N C 1.382 176.922 175.510 0.050 0.000 1.109 202 N CA 0.675 53.745 53.050 0.034 0.000 0.855 202 N CB 0.594 39.098 38.487 0.028 0.000 0.974 202 N HN 0.352 nan 8.380 nan 0.000 0.482 203 A N 2.256 125.109 122.820 0.054 0.000 1.877 203 A HA -0.050 4.261 4.320 -0.015 0.000 0.216 203 A C -0.215 177.431 177.584 0.104 0.000 1.186 203 A CA 1.310 53.396 52.037 0.081 0.000 0.620 203 A CB -1.368 17.668 19.000 0.061 0.000 0.822 203 A HN 0.136 nan 8.150 nan 0.000 0.443 204 P HA -0.200 nan 4.420 nan 0.000 0.215 204 P C 1.613 178.986 177.300 0.122 0.000 1.157 204 P CA 1.830 64.966 63.100 0.061 0.000 0.874 204 P CB -0.038 31.673 31.700 0.019 0.000 0.790 205 K N -0.202 120.248 120.400 0.084 0.000 2.057 205 K HA -0.103 4.208 4.320 -0.015 0.000 0.206 205 K C 1.820 178.466 176.600 0.077 0.000 1.050 205 K CA 1.326 57.655 56.287 0.070 0.000 0.935 205 K CB -0.539 31.986 32.500 0.041 0.000 0.715 205 K HN -0.107 nan 8.250 nan 0.000 0.439 206 V N 0.935 120.900 119.914 0.085 0.000 2.343 206 V HA -0.247 3.864 4.120 -0.015 0.000 0.247 206 V C 2.083 178.233 176.094 0.094 0.000 1.051 206 V CA 1.786 64.122 62.300 0.060 0.000 1.036 206 V CB -0.716 31.142 31.823 0.058 0.000 0.654 206 V HN 0.577 nan 8.190 nan 0.000 0.451 207 W N 1.442 122.734 121.300 -0.014 0.000 2.355 207 W HA -0.184 4.467 4.660 -0.015 0.000 0.309 207 W C 2.060 178.573 176.519 -0.010 0.000 1.206 207 W CA 2.089 59.434 57.345 -0.000 0.000 1.284 207 W CB -0.360 29.103 29.460 0.006 0.000 1.145 207 W HN 0.352 nan 8.180 nan 0.000 0.502 208 D N 0.521 121.053 120.400 0.220 0.000 2.117 208 D HA -0.139 4.491 4.640 -0.015 0.000 0.197 208 D C 2.376 178.661 176.300 -0.026 0.000 0.987 208 D CA 2.057 56.115 54.000 0.098 0.000 0.829 208 D CB -0.798 40.072 40.800 0.116 0.000 0.961 208 D HN 0.179 nan 8.370 nan 0.000 0.460 209 A N 0.700 123.503 122.820 -0.027 0.000 1.902 209 A HA -0.121 4.190 4.320 -0.015 0.000 0.217 209 A C 2.410 179.925 177.584 -0.116 0.000 1.181 209 A CA 0.916 52.916 52.037 -0.061 0.000 0.623 209 A CB -0.736 18.230 19.000 -0.057 0.000 0.818 209 A HN 0.199 nan 8.150 nan 0.000 0.443 210 L N -1.190 119.926 121.223 -0.178 0.000 2.056 210 L HA -0.168 4.162 4.340 -0.015 0.000 0.207 210 L C 2.794 179.549 176.870 -0.191 0.000 1.078 210 L CA 0.853 55.551 54.840 -0.237 0.000 0.749 210 L CB -0.442 41.414 42.059 -0.340 0.000 0.901 210 L HN 0.317 nan 8.230 nan 0.000 0.433 211 M N -0.402 119.014 119.600 -0.306 0.000 2.108 211 M HA -0.233 4.238 4.480 -0.015 0.000 0.261 211 M C 2.075 178.294 176.300 -0.134 0.000 1.066 211 M CA 1.540 56.669 55.300 -0.284 0.000 1.107 211 M CB -1.378 31.047 32.600 -0.291 0.000 1.356 211 M HN 0.316 nan 8.290 nan 0.000 0.406 212 N N 0.680 119.323 118.700 -0.095 0.000 2.061 212 N HA -0.134 4.597 4.740 -0.015 0.000 0.193 212 N C 1.832 177.319 175.510 -0.040 0.000 1.030 212 N CA 1.337 54.355 53.050 -0.054 0.000 0.856 212 N CB -0.295 38.166 38.487 -0.042 0.000 1.023 212 N HN 0.389 nan 8.380 nan 0.000 0.424 213 L N 0.813 122.016 121.223 -0.033 0.000 2.083 213 L HA -0.119 4.212 4.340 -0.015 0.000 0.209 213 L C 2.407 179.291 176.870 0.024 0.000 1.083 213 L CA 0.655 55.499 54.840 0.007 0.000 0.752 213 L CB -0.511 41.567 42.059 0.031 0.000 0.899 213 L HN 0.143 nan 8.230 nan 0.000 0.433 214 L N -0.311 120.919 121.223 0.012 0.000 2.012 214 L HA -0.213 4.117 4.340 -0.015 0.000 0.210 214 L C 2.876 179.719 176.870 -0.045 0.000 1.073 214 L CA 1.406 56.231 54.840 -0.026 0.000 0.748 214 L CB -0.534 41.470 42.059 -0.091 0.000 0.891 214 L HN 0.240 nan 8.230 nan 0.000 0.431 215 R N -0.218 120.254 120.500 -0.048 0.000 2.152 215 R HA -0.127 4.204 4.340 -0.015 0.000 0.232 215 R C 2.231 178.516 176.300 -0.024 0.000 1.117 215 R CA 0.770 56.847 56.100 -0.039 0.000 0.981 215 R CB -0.184 30.096 30.300 -0.035 0.000 0.870 215 R HN 0.275 nan 8.270 nan 0.000 0.451 216 K N 0.646 121.036 120.400 -0.017 0.000 2.103 216 K HA -0.045 4.265 4.320 -0.015 0.000 0.204 216 K C 1.775 178.370 176.600 -0.008 0.000 1.052 216 K CA 0.894 57.175 56.287 -0.009 0.000 0.945 216 K CB 0.027 32.526 32.500 -0.003 0.000 0.722 216 K HN 0.249 nan 8.250 nan 0.000 0.443 217 I N 0.657 121.222 120.570 -0.009 0.000 3.976 217 I HA -0.072 4.089 4.170 -0.015 0.000 0.337 217 I C -0.663 175.439 176.117 -0.026 0.000 1.359 217 I CA 0.292 61.586 61.300 -0.011 0.000 1.098 217 I CB 0.149 38.148 38.000 -0.002 0.000 1.027 217 I HN 0.126 nan 8.210 nan 0.000 0.394 218 D N 0.671 121.052 120.400 -0.031 0.000 2.981 218 D HA -0.139 4.492 4.640 -0.015 0.000 0.223 218 D C 0.510 176.776 176.300 -0.057 0.000 1.151 218 D CA 0.915 54.893 54.000 -0.038 0.000 0.827 218 D CB -0.973 39.811 40.800 -0.028 0.000 1.101 218 D HN 0.535 nan 8.370 nan 0.000 0.426 219 G N -0.466 108.289 108.800 -0.076 0.000 2.563 219 G HA2 0.752 4.703 3.960 -0.015 0.000 0.283 219 G HA3 0.752 4.703 3.960 -0.015 0.000 0.283 219 G C -0.199 174.621 174.900 -0.135 0.000 1.309 219 G CA -0.541 44.488 45.100 -0.119 0.000 1.022 219 G HN 0.258 nan 8.290 nan 0.000 0.501 220 R N -0.646 119.743 120.500 -0.186 0.000 2.663 220 R HA 0.319 4.650 4.340 -0.015 0.000 0.267 220 R C -2.859 173.254 176.300 -0.311 0.000 1.038 220 R CA -1.413 54.562 56.100 -0.209 0.000 0.886 220 R CB 2.837 33.054 30.300 -0.139 0.000 1.249 220 R HN 0.391 nan 8.270 nan 0.000 0.463 221 P HA 0.181 nan 4.420 nan 0.000 0.275 221 P C -1.369 175.673 177.300 -0.429 0.000 1.227 221 P CA -0.197 62.569 63.100 -0.558 0.000 0.781 221 P CB 1.400 32.560 31.700 -0.901 0.000 0.906 222 A N 3.003 125.625 122.820 -0.331 0.000 2.355 222 A HA 0.722 5.033 4.320 -0.015 0.000 0.317 222 A C 0.381 178.034 177.584 0.115 0.000 1.094 222 A CA -0.537 51.353 52.037 -0.245 0.000 0.764 222 A CB 1.285 19.730 19.000 -0.925 0.000 1.230 222 A HN 0.571 nan 8.150 nan 0.000 0.448 223 G N -0.220 108.758 108.800 0.297 0.000 2.532 223 G HA2 0.457 4.407 3.960 -0.015 0.000 0.291 223 G HA3 0.457 4.407 3.960 -0.015 0.000 0.291 223 G C 0.459 175.507 174.900 0.246 0.000 1.349 223 G CA -0.560 44.662 45.100 0.203 0.000 1.038 223 G HN 0.496 nan 8.290 nan 0.000 0.518 224 L N 0.790 122.065 121.223 0.087 0.000 2.201 224 L HA 0.085 4.416 4.340 -0.015 0.000 0.212 224 L C 3.012 179.936 176.870 0.090 0.000 1.105 224 L CA 1.816 56.674 54.840 0.032 0.000 0.775 224 L CB -0.921 41.045 42.059 -0.154 0.000 0.913 224 L HN 0.647 nan 8.230 nan 0.000 0.440 225 G N -0.873 108.007 108.800 0.133 0.000 2.433 225 G HA2 -0.244 3.706 3.960 -0.015 0.000 0.216 225 G HA3 -0.244 3.706 3.960 -0.015 0.000 0.216 225 G C 1.704 176.711 174.900 0.178 0.000 1.186 225 G CA 0.825 46.018 45.100 0.156 0.000 0.779 225 G HN 0.479 nan 8.290 nan 0.000 0.543 226 A N 0.427 123.388 122.820 0.234 0.000 1.969 226 A HA 0.037 4.348 4.320 -0.015 0.000 0.218 226 A C 2.306 180.073 177.584 0.304 0.000 1.169 226 A CA 1.776 53.969 52.037 0.260 0.000 0.635 226 A CB -0.421 18.739 19.000 0.267 0.000 0.810 226 A HN 0.383 nan 8.150 nan 0.000 0.445 227 R N -0.285 120.444 120.500 0.381 0.000 2.081 227 R HA -0.207 4.123 4.340 -0.015 0.000 0.235 227 R C 1.820 178.149 176.300 0.049 0.000 1.131 227 R CA 2.058 58.263 56.100 0.174 0.000 0.960 227 R CB -0.394 29.969 30.300 0.104 0.000 0.856 227 R HN 0.505 nan 8.270 nan 0.000 0.436 228 D N -0.699 119.741 120.400 0.066 0.000 2.144 228 D HA -0.102 4.529 4.640 -0.015 0.000 0.200 228 D C 1.845 178.135 176.300 -0.017 0.000 0.978 228 D CA 0.991 55.007 54.000 0.026 0.000 0.833 228 D CB 0.224 41.056 40.800 0.052 0.000 0.961 228 D HN 0.082 nan 8.370 nan 0.000 0.470 229 V N -0.149 119.776 119.914 0.019 0.000 2.261 229 V HA -0.303 3.807 4.120 -0.015 0.000 0.246 229 V C 2.681 178.723 176.094 -0.087 0.000 1.047 229 V CA 1.592 63.879 62.300 -0.021 0.000 1.015 229 V CB -0.509 31.336 31.823 0.037 0.000 0.642 229 V HN 0.452 nan 8.190 nan 0.000 0.446 230 C N 0.748 120.015 119.300 -0.055 0.000 2.429 230 C HA -0.130 4.321 4.460 -0.015 0.000 0.277 230 C C 2.932 177.798 174.990 -0.207 0.000 1.262 230 C CA 1.349 60.312 59.018 -0.092 0.000 1.733 230 C CB -1.135 26.606 27.740 0.001 0.000 2.010 230 C HN 0.764 nan 8.230 nan 0.000 0.483 231 R N 1.513 121.830 120.500 -0.305 0.000 2.092 231 R HA -0.008 4.323 4.340 -0.015 0.000 0.231 231 R C 1.917 178.002 176.300 -0.357 0.000 1.119 231 R CA 1.429 57.210 56.100 -0.532 0.000 0.970 231 R CB -1.162 28.470 30.300 -1.114 0.000 0.864 231 R HN 0.483 nan 8.270 nan 0.000 0.440 232 L N 0.517 121.615 121.223 -0.208 0.000 2.056 232 L HA -0.084 4.246 4.340 -0.015 0.000 0.207 232 L C 2.014 178.842 176.870 -0.071 0.000 1.078 232 L CA 1.756 56.535 54.840 -0.102 0.000 0.749 232 L CB -0.212 41.786 42.059 -0.102 0.000 0.901 232 L HN 0.376 nan 8.230 nan 0.000 0.433 233 E N 0.000 120.106 120.200 -0.157 0.000 2.058 233 E HA -0.242 4.098 4.350 -0.015 0.000 0.194 233 E C 2.024 178.635 176.600 0.019 0.000 0.997 233 E CA 1.236 57.581 56.400 -0.092 0.000 0.801 233 E CB -0.211 29.395 29.700 -0.156 0.000 0.746 233 E HN 0.602 nan 8.360 nan 0.000 0.450 234 A N 0.504 123.190 122.820 -0.222 0.000 2.168 234 A HA -0.069 4.242 4.320 -0.015 0.000 0.215 234 A C 0.979 178.232 177.584 -0.552 0.000 1.152 234 A CA 1.158 52.886 52.037 -0.514 0.000 0.716 234 A CB -0.329 18.026 19.000 -1.075 0.000 0.794 234 A HN 0.196 nan 8.150 nan 0.000 0.465 235 T N -1.173 113.235 114.554 -0.244 0.000 4.290 235 T HA -0.162 4.179 4.350 -0.015 0.000 0.334 235 T C -0.440 174.278 174.700 0.029 0.000 0.761 235 T CA 1.087 63.159 62.100 -0.046 0.000 1.950 235 T CB -2.393 66.449 68.868 -0.043 0.000 1.898 235 T HN 0.463 nan 8.240 nan 0.000 0.906 236 Y N 0.098 120.386 120.300 -0.020 0.000 2.354 236 Y HA 0.686 5.227 4.550 -0.015 0.000 0.322 236 Y C 1.142 177.091 175.900 0.081 0.000 1.253 236 Y CA -2.033 56.077 58.100 0.016 0.000 1.272 236 Y CB 0.569 38.986 38.460 -0.071 0.000 1.255 236 Y HN 0.226 nan 8.280 nan 0.000 0.500 237 L N 2.774 124.220 121.223 0.371 0.000 2.399 237 L HA 0.442 4.773 4.340 -0.015 0.000 0.265 237 L C -0.815 176.283 176.870 0.379 0.000 1.089 237 L CA -1.073 53.948 54.840 0.302 0.000 0.802 237 L CB 1.028 43.239 42.059 0.254 0.000 1.180 237 L HN 0.367 nan 8.230 nan 0.000 0.454 238 L N 1.802 123.197 121.223 0.286 0.000 2.372 238 L HA 0.359 4.690 4.340 -0.015 0.000 0.273 238 L C -0.691 176.307 176.870 0.214 0.000 0.989 238 L CA -0.349 54.676 54.840 0.309 0.000 0.841 238 L CB 1.061 43.302 42.059 0.302 0.000 1.225 238 L HN 0.314 nan 8.230 nan 0.000 0.414 239 Y N 5.495 125.872 120.300 0.129 0.000 2.712 239 Y HA 0.360 4.901 4.550 -0.014 0.000 0.333 239 Y C 1.465 177.403 175.900 0.064 0.000 1.225 239 Y CA 1.823 59.964 58.100 0.068 0.000 1.499 239 Y CB 0.810 39.286 38.460 0.027 0.000 1.288 239 Y HN 0.936 nan 8.280 nan 0.000 0.575 240 G N 3.481 111.979 108.800 -0.503 0.000 2.284 240 G HA2 -0.271 3.680 3.960 -0.015 0.000 0.230 240 G HA3 -0.271 3.680 3.960 -0.015 0.000 0.230 240 G C 0.928 175.759 174.900 -0.114 0.000 1.021 240 G CA 0.484 45.462 45.100 -0.205 0.000 0.619 240 G HN 0.530 nan 8.290 nan 0.000 0.510 241 Q N 0.006 119.772 119.800 -0.057 0.000 2.388 241 Q HA 0.169 4.500 4.340 -0.015 0.000 0.204 241 Q C 1.694 177.671 176.000 -0.038 0.000 0.946 241 Q CA 1.369 57.161 55.803 -0.017 0.000 0.880 241 Q CB -0.057 28.711 28.738 0.050 0.000 0.997 241 Q HN 0.548 nan 8.270 nan 0.000 0.552 242 D N 0.125 120.508 120.400 -0.029 0.000 2.301 242 D HA 0.065 4.696 4.640 -0.015 0.000 0.206 242 D C 1.039 177.297 176.300 -0.069 0.000 0.979 242 D CA 0.502 54.491 54.000 -0.017 0.000 0.874 242 D CB 0.760 41.587 40.800 0.046 0.000 0.968 242 D HN 0.216 nan 8.370 nan 0.000 0.510 243 M N 0.554 120.052 119.600 -0.171 0.000 2.578 243 M HA 0.476 4.947 4.480 -0.015 0.000 0.276 243 M C -2.110 173.857 176.300 -0.556 0.000 1.245 243 M CA -0.698 54.459 55.300 -0.239 0.000 0.871 243 M CB 2.676 35.193 32.600 -0.138 0.000 1.722 243 M HN -0.179 nan 8.290 nan 0.000 0.473 244 D N 0.406 120.548 120.400 -0.431 0.000 3.103 244 D HA 0.293 4.923 4.640 -0.015 0.000 0.337 244 D C -0.239 175.983 176.300 -0.129 0.000 1.356 244 D CA -0.427 53.278 54.000 -0.491 0.000 0.951 244 D CB 0.500 41.093 40.800 -0.346 0.000 1.438 244 D HN 0.670 nan 8.370 nan 0.000 0.562 245 E N -0.933 119.253 120.200 -0.023 0.000 2.478 245 E HA 0.034 4.375 4.350 -0.015 0.000 0.198 245 E C 0.412 176.985 176.600 -0.044 0.000 1.046 245 E CA 0.586 56.971 56.400 -0.026 0.000 0.870 245 E CB -0.428 29.258 29.700 -0.025 0.000 0.818 245 E HN 0.316 nan 8.360 nan 0.000 0.527 246 N N 0.206 118.875 118.700 -0.051 0.000 2.322 246 N HA -0.008 4.723 4.740 -0.015 0.000 0.194 246 N C -0.540 174.948 175.510 -0.038 0.000 1.126 246 N CA 0.190 53.218 53.050 -0.038 0.000 0.845 246 N CB 0.658 39.125 38.487 -0.033 0.000 0.976 246 N HN 0.028 nan 8.380 nan 0.000 0.475 247 T N -1.314 113.208 114.554 -0.053 0.000 2.876 247 T HA 0.439 4.779 4.350 -0.015 0.000 0.289 247 T C -0.512 174.155 174.700 -0.055 0.000 1.014 247 T CA -1.158 60.915 62.100 -0.045 0.000 0.986 247 T CB 1.792 70.625 68.868 -0.058 0.000 1.021 247 T HN 0.067 nan 8.240 nan 0.000 0.458 248 N N 1.163 119.838 118.700 -0.042 0.000 2.477 248 N HA 0.532 5.263 4.740 -0.015 0.000 0.284 248 N C -2.290 173.125 175.510 -0.159 0.000 1.182 248 N CA -2.324 50.670 53.050 -0.093 0.000 0.949 248 N CB 0.582 39.050 38.487 -0.033 0.000 1.204 248 N HN 0.177 nan 8.380 nan 0.000 0.526 249 P HA -0.105 nan 4.420 nan 0.000 0.216 249 P C 0.585 177.720 177.300 -0.274 0.000 1.150 249 P CA 1.366 64.236 63.100 -0.384 0.000 0.843 249 P CB -0.087 31.250 31.700 -0.605 0.000 0.787 250 F N 0.013 119.963 119.950 -0.000 0.000 2.216 250 F HA -0.108 4.410 4.527 -0.014 0.000 0.300 250 F C 2.097 177.913 175.800 0.026 0.000 1.085 250 F CA 1.027 59.039 58.000 0.020 0.000 1.326 250 F CB -1.527 37.486 39.000 0.022 0.000 1.027 250 F HN 0.036 nan 8.300 nan 0.000 0.497 251 E N -0.047 120.248 120.200 0.159 0.000 2.347 251 E HA -0.064 4.277 4.350 -0.015 0.000 0.196 251 E C 1.482 178.124 176.600 0.070 0.000 1.008 251 E CA 1.155 57.616 56.400 0.101 0.000 0.852 251 E CB -0.018 29.721 29.700 0.065 0.000 0.783 251 E HN 0.394 nan 8.360 nan 0.000 0.505 252 V N -3.601 116.347 119.914 0.056 0.000 3.085 252 V HA 0.508 4.619 4.120 -0.015 0.000 0.345 252 V C 0.902 177.056 176.094 0.101 0.000 1.397 252 V CA 0.077 62.413 62.300 0.060 0.000 1.165 252 V CB 0.014 31.856 31.823 0.032 0.000 1.153 252 V HN 0.186 nan 8.190 nan 0.000 0.495 253 G N 1.313 110.190 108.800 0.128 0.000 2.143 253 G HA2 -0.219 3.732 3.960 -0.015 0.000 0.248 253 G HA3 -0.219 3.732 3.960 -0.015 0.000 0.248 253 G C -0.022 175.044 174.900 0.277 0.000 0.991 253 G CA 0.447 45.661 45.100 0.191 0.000 0.689 253 G HN 0.544 nan 8.290 nan 0.000 0.522 254 L N 1.720 123.024 121.223 0.134 0.000 2.928 254 L HA 0.310 4.641 4.340 -0.015 0.000 0.246 254 L C 2.261 179.042 176.870 -0.148 0.000 1.239 254 L CA 1.146 55.949 54.840 -0.062 0.000 1.035 254 L CB 0.417 42.361 42.059 -0.192 0.000 1.360 254 L HN 0.424 nan 8.230 nan 0.000 0.529 255 S N -0.519 115.269 115.700 0.146 0.000 2.400 255 S HA -0.217 4.243 4.470 -0.015 0.000 0.232 255 S C 1.732 176.438 174.600 0.178 0.000 1.025 255 S CA 0.986 59.341 58.200 0.259 0.000 0.993 255 S CB -0.759 62.699 63.200 0.429 0.000 0.808 255 S HN 0.697 nan 8.310 nan 0.000 0.478 256 W N 2.790 124.134 121.300 0.074 0.000 2.611 256 W HA 0.132 4.784 4.660 -0.013 0.000 0.251 256 W C 1.204 177.729 176.519 0.009 0.000 1.265 256 W CA 0.942 58.314 57.345 0.046 0.000 1.295 256 W CB -0.993 28.492 29.460 0.042 0.000 1.129 256 W HN 0.341 nan 8.180 nan 0.000 0.630 257 V N -0.494 119.078 119.914 -0.569 0.000 3.542 257 V HA 0.269 4.380 4.120 -0.015 0.000 0.296 257 V C 0.241 176.091 176.094 -0.406 0.000 1.364 257 V CA -0.305 61.632 62.300 -0.604 0.000 1.118 257 V CB -0.577 30.692 31.823 -0.923 0.000 0.972 257 V HN -0.123 nan 8.190 nan 0.000 0.430 258 V N 1.801 121.555 119.914 -0.266 0.000 2.384 258 V HA 0.476 4.587 4.120 -0.015 0.000 0.287 258 V C -0.153 175.905 176.094 -0.060 0.000 1.020 258 V CA -0.575 61.585 62.300 -0.233 0.000 0.850 258 V CB 1.423 33.140 31.823 -0.177 0.000 0.987 258 V HN 0.426 nan 8.190 nan 0.000 0.436 259 K N 5.396 125.723 120.400 -0.121 0.000 2.473 259 K HA 0.465 4.776 4.320 -0.015 0.000 0.246 259 K C 0.386 177.078 176.600 0.153 0.000 1.011 259 K CA -0.458 55.843 56.287 0.022 0.000 0.984 259 K CB 1.644 34.142 32.500 -0.004 0.000 1.250 259 K HN 0.546 nan 8.250 nan 0.000 0.454 260 L N 1.927 123.290 121.223 0.234 0.000 2.622 260 L HA -0.142 4.188 4.340 -0.015 0.000 0.233 260 L C 1.760 178.757 176.870 0.212 0.000 1.156 260 L CA 0.518 55.540 54.840 0.303 0.000 0.866 260 L CB -0.484 41.713 42.059 0.230 0.000 0.980 260 L HN 0.612 nan 8.230 nan 0.000 0.448 261 N N 1.510 120.309 118.700 0.165 0.000 2.461 261 N HA -0.095 4.635 4.740 -0.015 0.000 0.188 261 N C 0.398 175.993 175.510 0.142 0.000 1.134 261 N CA 0.176 53.301 53.050 0.125 0.000 0.878 261 N CB 0.131 38.674 38.487 0.094 0.000 0.972 261 N HN 0.506 nan 8.380 nan 0.000 0.456 262 K N -1.101 119.423 120.400 0.205 0.000 2.331 262 K HA 0.404 4.714 4.320 -0.015 0.000 0.238 262 K C -1.250 175.527 176.600 0.294 0.000 1.058 262 K CA -0.960 55.462 56.287 0.226 0.000 0.871 262 K CB 1.352 33.983 32.500 0.218 0.000 1.292 262 K HN -0.304 nan 8.250 nan 0.000 0.470 263 D N 0.400 120.966 120.400 0.277 0.000 2.217 263 D HA 0.453 5.084 4.640 -0.015 0.000 0.243 263 D C -1.256 175.245 176.300 0.334 0.000 1.054 263 D CA -0.199 53.927 54.000 0.211 0.000 0.838 263 D CB 0.892 41.810 40.800 0.196 0.000 1.162 263 D HN 0.520 nan 8.370 nan 0.000 0.472 264 F N 0.017 119.979 119.950 0.020 0.000 2.773 264 F HA 0.380 4.897 4.527 -0.017 0.000 0.314 264 F C -1.339 174.273 175.800 -0.313 0.000 1.160 264 F CA -1.272 56.610 58.000 -0.197 0.000 0.920 264 F CB 0.359 39.254 39.000 -0.175 0.000 1.323 264 F HN -0.043 nan 8.300 nan 0.000 0.457 265 V N 2.255 121.912 119.914 -0.428 0.000 2.485 265 V HA 0.412 4.523 4.120 -0.015 0.000 0.287 265 V C 1.026 177.051 176.094 -0.114 0.000 1.022 265 V CA 1.330 63.433 62.300 -0.329 0.000 1.067 265 V CB -0.079 31.546 31.823 -0.330 0.000 0.967 265 V HN 1.614 nan 8.190 nan 0.000 0.479 266 G N 4.305 113.001 108.800 -0.173 0.000 2.176 266 G HA2 -0.307 3.644 3.960 -0.015 0.000 0.232 266 G HA3 -0.307 3.644 3.960 -0.015 0.000 0.232 266 G C 0.918 175.656 174.900 -0.270 0.000 0.986 266 G CA 0.502 45.534 45.100 -0.114 0.000 0.643 266 G HN 0.828 nan 8.290 nan 0.000 0.522 267 K N 0.874 120.816 120.400 -0.765 0.000 2.015 267 K HA -0.124 4.187 4.320 -0.015 0.000 0.216 267 K C 2.172 178.590 176.600 -0.303 0.000 1.052 267 K CA 2.310 58.034 56.287 -0.937 0.000 0.937 267 K CB -0.327 31.517 32.500 -1.093 0.000 0.719 267 K HN 0.283 nan 8.250 nan 0.000 0.446 268 E N 0.032 120.109 120.200 -0.205 0.000 2.085 268 E HA -0.165 4.175 4.350 -0.015 0.000 0.194 268 E C 2.004 178.586 176.600 -0.030 0.000 0.994 268 E CA 1.450 57.801 56.400 -0.082 0.000 0.801 268 E CB -0.532 29.135 29.700 -0.055 0.000 0.743 268 E HN 0.473 nan 8.360 nan 0.000 0.453 269 A N 0.885 123.689 122.820 -0.027 0.000 1.902 269 A HA -0.126 4.184 4.320 -0.015 0.000 0.217 269 A C 2.382 180.010 177.584 0.072 0.000 1.181 269 A CA 1.054 53.102 52.037 0.018 0.000 0.623 269 A CB -0.606 18.401 19.000 0.012 0.000 0.818 269 A HN 0.204 nan 8.150 nan 0.000 0.443 270 L N -0.813 120.471 121.223 0.102 0.000 2.156 270 L HA -0.103 4.228 4.340 -0.015 0.000 0.208 270 L C 2.511 179.554 176.870 0.289 0.000 1.095 270 L CA 0.592 55.603 54.840 0.284 0.000 0.770 270 L CB -0.484 41.776 42.059 0.336 0.000 0.914 270 L HN 0.378 nan 8.230 nan 0.000 0.439 271 L N -0.124 121.180 121.223 0.136 0.000 2.012 271 L HA -0.252 4.079 4.340 -0.015 0.000 0.210 271 L C 2.688 179.576 176.870 0.030 0.000 1.073 271 L CA 1.569 56.451 54.840 0.070 0.000 0.748 271 L CB -0.350 41.728 42.059 0.031 0.000 0.891 271 L HN 0.231 nan 8.230 nan 0.000 0.431 272 K N -0.440 119.984 120.400 0.039 0.000 2.097 272 K HA -0.122 4.189 4.320 -0.015 0.000 0.205 272 K C 2.171 178.789 176.600 0.030 0.000 1.050 272 K CA 1.209 57.511 56.287 0.023 0.000 0.938 272 K CB -0.187 32.328 32.500 0.025 0.000 0.718 272 K HN 0.287 nan 8.250 nan 0.000 0.442 273 A N 1.814 124.687 122.820 0.088 0.000 1.902 273 A HA -0.213 4.097 4.320 -0.015 0.000 0.217 273 A C 2.038 179.632 177.584 0.016 0.000 1.181 273 A CA 1.740 53.854 52.037 0.128 0.000 0.623 273 A CB -0.338 18.831 19.000 0.282 0.000 0.818 273 A HN 0.104 nan 8.150 nan 0.000 0.443 274 K N 0.545 120.840 120.400 -0.176 0.000 2.152 274 K HA -0.153 4.158 4.320 -0.015 0.000 0.206 274 K C 1.690 178.115 176.600 -0.292 0.000 1.048 274 K CA 1.907 57.822 56.287 -0.621 0.000 0.933 274 K CB -0.326 31.716 32.500 -0.762 0.000 0.721 274 K HN 0.668 nan 8.250 nan 0.000 0.447 275 E N -0.122 119.991 120.200 -0.145 0.000 2.204 275 E HA -0.082 4.259 4.350 -0.015 0.000 0.194 275 E C -0.038 176.525 176.600 -0.062 0.000 0.989 275 E CA 0.878 57.226 56.400 -0.087 0.000 0.824 275 E CB 0.137 29.808 29.700 -0.048 0.000 0.756 275 E HN 0.126 nan 8.360 nan 0.000 0.477 276 K N 1.222 121.595 120.400 -0.045 0.000 2.827 276 K HA 0.255 4.566 4.320 -0.015 0.000 0.186 276 K C -1.353 175.248 176.600 0.001 0.000 1.093 276 K CA -0.222 56.054 56.287 -0.019 0.000 0.993 276 K CB 2.072 34.570 32.500 -0.003 0.000 1.199 276 K HN -0.157 nan 8.250 nan 0.000 0.598 277 V N 3.084 122.993 119.914 -0.008 0.000 2.372 277 V HA 0.051 4.162 4.120 -0.015 0.000 0.261 277 V C 0.890 177.002 176.094 0.030 0.000 1.055 277 V CA 0.062 62.381 62.300 0.031 0.000 0.930 277 V CB 0.769 32.610 31.823 0.031 0.000 1.031 277 V HN 0.551 nan 8.190 nan 0.000 0.479 278 E N 4.228 124.450 120.200 0.037 0.000 2.474 278 E HA 0.199 4.540 4.350 -0.015 0.000 0.195 278 E C 0.531 177.150 176.600 0.031 0.000 1.039 278 E CA 0.152 56.569 56.400 0.028 0.000 0.881 278 E CB 0.636 30.351 29.700 0.024 0.000 0.970 278 E HN 0.609 nan 8.360 nan 0.000 0.486 279 R N 0.561 121.086 120.500 0.042 0.000 2.808 279 R HA 0.504 4.835 4.340 -0.015 0.000 0.272 279 R C -0.210 176.119 176.300 0.049 0.000 0.995 279 R CA -0.714 55.410 56.100 0.039 0.000 0.917 279 R CB 2.252 32.574 30.300 0.035 0.000 1.217 279 R HN -0.100 nan 8.270 nan 0.000 0.471 280 K N 0.626 121.051 120.400 0.042 0.000 2.536 280 K HA 0.424 4.734 4.320 -0.015 0.000 0.269 280 K C -1.633 174.990 176.600 0.039 0.000 0.965 280 K CA -0.989 55.326 56.287 0.047 0.000 0.860 280 K CB 1.739 34.263 32.500 0.040 0.000 1.423 280 K HN 0.272 nan 8.250 nan 0.000 0.438 281 L N 2.585 123.834 121.223 0.043 0.000 2.262 281 L HA 0.346 4.677 4.340 -0.015 0.000 0.288 281 L C -0.749 176.135 176.870 0.023 0.000 1.035 281 L CA -0.433 54.430 54.840 0.038 0.000 0.820 281 L CB 1.455 43.544 42.059 0.051 0.000 1.204 281 L HN 0.586 nan 8.230 nan 0.000 0.424 282 V N 2.402 122.326 119.914 0.016 0.000 2.850 282 V HA 0.954 5.065 4.120 -0.015 0.000 0.315 282 V C 0.185 176.268 176.094 -0.017 0.000 1.064 282 V CA -0.631 61.662 62.300 -0.012 0.000 0.979 282 V CB 1.426 33.248 31.823 -0.002 0.000 1.039 282 V HN 0.884 nan 8.190 nan 0.000 0.452 283 A N 4.207 126.964 122.820 -0.106 0.000 2.301 283 A HA 0.820 5.131 4.320 -0.015 0.000 0.298 283 A C -0.474 177.113 177.584 0.005 0.000 1.185 283 A CA -0.608 51.323 52.037 -0.177 0.000 0.830 283 A CB 0.148 18.665 19.000 -0.804 0.000 1.112 283 A HN 0.930 nan 8.150 nan 0.000 0.508 284 L N 1.907 123.276 121.223 0.244 0.000 2.362 284 L HA 0.525 4.856 4.340 -0.015 0.000 0.271 284 L C -0.201 176.846 176.870 0.296 0.000 1.002 284 L CA -0.438 54.531 54.840 0.214 0.000 0.818 284 L CB 2.161 44.314 42.059 0.156 0.000 1.298 284 L HN 0.721 nan 8.230 nan 0.000 0.420 285 E N 3.002 123.321 120.200 0.197 0.000 2.182 285 E HA 0.430 4.771 4.350 -0.015 0.000 0.258 285 E C -1.275 175.380 176.600 0.092 0.000 0.879 285 E CA -0.798 55.682 56.400 0.134 0.000 0.754 285 E CB 2.292 32.067 29.700 0.125 0.000 1.162 285 E HN 0.243 nan 8.360 nan 0.000 0.419 286 L N 1.852 123.126 121.223 0.084 0.000 2.421 286 L HA 0.237 4.568 4.340 -0.015 0.000 0.263 286 L C 0.642 177.554 176.870 0.070 0.000 1.122 286 L CA -0.077 54.822 54.840 0.099 0.000 0.804 286 L CB 1.045 43.195 42.059 0.152 0.000 1.150 286 L HN 0.465 nan 8.230 nan 0.000 0.457 287 S N -0.160 115.574 115.700 0.057 0.000 2.616 287 S HA 0.858 5.319 4.470 -0.015 0.000 0.277 287 S C 0.220 174.841 174.600 0.034 0.000 1.234 287 S CA -0.099 58.125 58.200 0.039 0.000 1.028 287 S CB 1.266 64.480 63.200 0.022 0.000 0.988 287 S HN 1.314 nan 8.310 nan 0.000 0.522 288 G N 1.613 110.439 108.800 0.044 0.000 2.728 288 G HA2 -0.123 3.827 3.960 -0.015 0.000 0.294 288 G HA3 -0.123 3.827 3.960 -0.015 0.000 0.294 288 G C -0.061 174.902 174.900 0.105 0.000 1.342 288 G CA -0.201 44.921 45.100 0.036 0.000 0.866 288 G HN 0.618 nan 8.290 nan 0.000 0.534 289 K N 0.051 120.488 120.400 0.061 0.000 2.354 289 K HA 0.121 4.432 4.320 -0.015 0.000 0.194 289 K C 1.423 178.080 176.600 0.095 0.000 1.038 289 K CA 0.138 56.470 56.287 0.076 0.000 1.052 289 K CB 0.321 32.783 32.500 -0.064 0.000 0.861 289 K HN 0.548 nan 8.250 nan 0.000 0.535 290 R N 1.102 121.634 120.500 0.054 0.000 2.590 290 R HA 0.225 4.556 4.340 -0.015 0.000 0.274 290 R C 0.218 176.693 176.300 0.291 0.000 1.061 290 R CA 0.111 56.275 56.100 0.106 0.000 1.081 290 R CB 0.432 30.660 30.300 -0.119 0.000 0.984 290 R HN -0.032 nan 8.270 nan 0.000 0.448 291 I N 2.251 123.037 120.570 0.360 0.000 2.321 291 I HA 0.223 4.384 4.170 -0.015 0.000 0.291 291 I C 0.516 176.835 176.117 0.337 0.000 0.998 291 I CA -0.584 60.910 61.300 0.323 0.000 1.227 291 I CB 1.691 39.814 38.000 0.204 0.000 1.368 291 I HN 0.651 nan 8.210 nan 0.000 0.466 292 A N 7.622 130.580 122.820 0.231 0.000 2.407 292 A HA 0.547 4.857 4.320 -0.015 0.000 0.248 292 A C 0.074 177.396 177.584 -0.437 0.000 1.082 292 A CA -0.122 51.821 52.037 -0.157 0.000 0.785 292 A CB 0.375 19.355 19.000 -0.033 0.000 1.020 292 A HN 0.788 nan 8.150 nan 0.000 0.489 293 R N 0.490 120.294 120.500 -1.160 0.000 2.854 293 R HA 0.393 4.724 4.340 -0.015 0.000 0.271 293 R C -0.410 175.434 176.300 -0.760 0.000 0.996 293 R CA -1.042 54.543 56.100 -0.859 0.000 0.961 293 R CB 1.589 31.420 30.300 -0.780 0.000 1.182 293 R HN 0.815 nan 8.270 nan 0.000 0.479 294 K N 0.469 120.653 120.400 -0.360 0.000 2.511 294 K HA -0.045 4.265 4.320 -0.015 0.000 0.280 294 K C 0.645 177.148 176.600 -0.161 0.000 1.008 294 K CA 1.634 57.801 56.287 -0.199 0.000 1.050 294 K CB 0.102 32.542 32.500 -0.100 0.000 0.889 294 K HN 0.785 nan 8.250 nan 0.000 0.484 295 G N 2.852 111.611 108.800 -0.069 0.000 2.258 295 G HA2 -0.250 3.701 3.960 -0.015 0.000 0.233 295 G HA3 -0.250 3.701 3.960 -0.015 0.000 0.233 295 G C -0.490 174.493 174.900 0.138 0.000 1.006 295 G CA -0.046 45.071 45.100 0.028 0.000 0.620 295 G HN 0.555 nan 8.290 nan 0.000 0.511 296 Y N 2.475 122.713 120.300 -0.104 0.000 2.717 296 Y HA 0.416 4.956 4.550 -0.015 0.000 0.330 296 Y C 1.081 176.937 175.900 -0.073 0.000 1.217 296 Y CA -0.585 57.434 58.100 -0.137 0.000 1.506 296 Y CB 0.147 38.435 38.460 -0.287 0.000 1.268 296 Y HN 0.323 nan 8.280 nan 0.000 0.561 297 E N 1.496 121.751 120.200 0.091 0.000 2.373 297 E HA 0.334 4.675 4.350 -0.015 0.000 0.267 297 E C -0.839 175.803 176.600 0.069 0.000 1.032 297 E CA -0.219 56.217 56.400 0.060 0.000 0.889 297 E CB 0.627 30.348 29.700 0.034 0.000 0.984 297 E HN 0.250 nan 8.360 nan 0.000 0.425 298 V N 4.254 124.205 119.914 0.062 0.000 2.417 298 V HA 0.329 4.440 4.120 -0.015 0.000 0.291 298 V C -0.654 175.472 176.094 0.053 0.000 1.024 298 V CA -0.801 61.539 62.300 0.067 0.000 0.861 298 V CB 0.904 32.766 31.823 0.064 0.000 0.985 298 V HN 0.423 nan 8.190 nan 0.000 0.436 299 L N 4.174 125.429 121.223 0.055 0.000 2.319 299 L HA 0.653 4.984 4.340 -0.015 0.000 0.267 299 L C -0.220 176.675 176.870 0.041 0.000 1.011 299 L CA -0.630 54.236 54.840 0.043 0.000 0.818 299 L CB 1.765 43.848 42.059 0.040 0.000 1.316 299 L HN 0.575 nan 8.230 nan 0.000 0.432 300 K N 1.961 122.380 120.400 0.032 0.000 2.559 300 K HA 0.360 4.670 4.320 -0.015 0.000 0.249 300 K C -0.556 176.058 176.600 0.024 0.000 0.958 300 K CA -0.332 55.972 56.287 0.028 0.000 0.901 300 K CB 0.378 32.893 32.500 0.025 0.000 1.124 300 K HN 0.607 nan 8.250 nan 0.000 0.437 301 N N 3.011 121.725 118.700 0.024 0.000 2.735 301 N HA -0.216 4.515 4.740 -0.015 0.000 0.248 301 N C 0.479 176.000 175.510 0.019 0.000 1.083 301 N CA 1.555 54.617 53.050 0.019 0.000 0.703 301 N CB -1.160 37.337 38.487 0.016 0.000 1.005 301 N HN 1.103 nan 8.380 nan 0.000 0.550 302 G N -0.621 108.192 108.800 0.022 0.000 2.195 302 G HA2 -0.315 3.635 3.960 -0.015 0.000 0.246 302 G HA3 -0.315 3.635 3.960 -0.015 0.000 0.246 302 G C -0.244 174.668 174.900 0.019 0.000 0.984 302 G CA 0.543 45.654 45.100 0.020 0.000 0.633 302 G HN 0.649 nan 8.290 nan 0.000 0.525 303 E N 0.228 120.440 120.200 0.020 0.000 2.183 303 E HA 0.571 4.911 4.350 -0.015 0.000 0.271 303 E C 0.414 177.028 176.600 0.022 0.000 0.919 303 E CA -1.095 55.316 56.400 0.019 0.000 0.781 303 E CB 0.920 30.630 29.700 0.017 0.000 1.140 303 E HN 0.322 nan 8.360 nan 0.000 0.402 304 R N 2.935 123.448 120.500 0.022 0.000 2.489 304 R HA 0.077 4.408 4.340 -0.015 0.000 0.287 304 R C 0.564 176.879 176.300 0.024 0.000 1.053 304 R CA 0.258 56.373 56.100 0.024 0.000 1.036 304 R CB 0.518 30.832 30.300 0.022 0.000 0.966 304 R HN 0.476 nan 8.270 nan 0.000 0.432 305 V N 0.795 120.726 119.914 0.027 0.000 3.502 305 V HA 0.536 4.646 4.120 -0.015 0.000 0.288 305 V C 0.554 176.664 176.094 0.027 0.000 1.461 305 V CA 0.604 62.920 62.300 0.026 0.000 1.029 305 V CB 0.232 32.071 31.823 0.027 0.000 0.843 305 V HN 0.943 nan 8.190 nan 0.000 0.438 306 G N 0.768 109.586 108.800 0.030 0.000 2.404 306 G HA2 0.465 4.416 3.960 -0.015 0.000 0.253 306 G HA3 0.465 4.416 3.960 -0.015 0.000 0.253 306 G C -1.843 173.077 174.900 0.033 0.000 1.253 306 G CA 0.174 45.291 45.100 0.029 0.000 0.917 306 G HN 0.722 nan 8.290 nan 0.000 0.480 307 E N -0.357 119.862 120.200 0.032 0.000 2.392 307 E HA 0.500 4.841 4.350 -0.015 0.000 0.279 307 E C -1.057 175.558 176.600 0.025 0.000 0.964 307 E CA -0.861 55.560 56.400 0.035 0.000 0.777 307 E CB 1.495 31.212 29.700 0.028 0.000 1.249 307 E HN 0.501 nan 8.360 nan 0.000 0.449 308 I N 2.222 122.804 120.570 0.020 0.000 2.692 308 I HA 0.000 4.161 4.170 -0.015 0.000 0.284 308 I C 1.612 177.708 176.117 -0.035 0.000 1.159 308 I CA 0.668 61.961 61.300 -0.013 0.000 1.423 308 I CB 0.693 38.647 38.000 -0.076 0.000 1.380 308 I HN 0.884 nan 8.210 nan 0.000 0.580 309 T N 0.692 115.233 114.554 -0.022 0.000 3.085 309 T HA 0.183 4.524 4.350 -0.015 0.000 0.241 309 T C 0.672 175.356 174.700 -0.027 0.000 0.988 309 T CA -0.071 62.016 62.100 -0.022 0.000 1.117 309 T CB 0.383 69.251 68.868 0.000 0.000 0.978 309 T HN 0.449 nan 8.240 nan 0.000 0.454 310 S N -0.251 115.443 115.700 -0.010 0.000 2.541 310 S HA 0.770 5.231 4.470 -0.015 0.000 0.280 310 S C -0.488 174.102 174.600 -0.016 0.000 1.112 310 S CA -0.642 57.554 58.200 -0.006 0.000 0.925 310 S CB 2.012 65.233 63.200 0.035 0.000 1.067 310 S HN 0.868 nan 8.310 nan 0.000 0.479 311 G N 1.600 110.379 108.800 -0.034 0.000 2.696 311 G HA2 0.747 4.698 3.960 -0.015 0.000 0.295 311 G HA3 0.747 4.698 3.960 -0.015 0.000 0.295 311 G C -1.532 173.364 174.900 -0.007 0.000 1.398 311 G CA -0.383 44.700 45.100 -0.028 0.000 0.920 311 G HN 0.527 nan 8.290 nan 0.000 0.492 312 N N -1.186 117.515 118.700 0.003 0.000 3.501 312 N HA 0.246 4.977 4.740 -0.015 0.000 0.235 312 N C -2.220 173.329 175.510 0.064 0.000 1.442 312 N CA -0.636 52.443 53.050 0.048 0.000 0.872 312 N CB 1.678 40.175 38.487 0.017 0.000 1.414 312 N HN 0.396 nan 8.380 nan 0.000 0.485 313 F N 1.379 121.340 119.950 0.019 0.000 2.427 313 F HA 0.470 4.987 4.527 -0.016 0.000 0.346 313 F C 0.370 176.152 175.800 -0.031 0.000 1.120 313 F CA -0.336 57.678 58.000 0.024 0.000 1.033 313 F CB 1.142 40.222 39.000 0.134 0.000 1.126 313 F HN 0.257 nan 8.300 nan 0.000 0.462 314 S N 8.234 123.470 115.700 -0.774 0.000 2.411 314 S HA 0.339 4.800 4.470 -0.015 0.000 0.294 314 S C -1.608 172.595 174.600 -0.661 0.000 1.115 314 S CA -1.581 56.258 58.200 -0.601 0.000 1.071 314 S CB 0.807 63.648 63.200 -0.598 0.000 0.967 314 S HN 0.572 nan 8.310 nan 0.000 0.488 315 P HA -0.039 nan 4.420 nan 0.000 0.225 315 P C 1.483 178.529 177.300 -0.422 0.000 1.156 315 P CA 0.879 63.623 63.100 -0.593 0.000 0.787 315 P CB -0.299 30.721 31.700 -1.133 0.000 0.802 316 T N -2.020 112.278 114.554 -0.426 0.000 2.821 316 T HA -0.030 4.311 4.350 -0.015 0.000 0.267 316 T C 1.872 176.373 174.700 -0.330 0.000 1.046 316 T CA 0.906 62.759 62.100 -0.411 0.000 1.139 316 T CB -1.000 67.513 68.868 -0.593 0.000 0.871 316 T HN 0.061 nan 8.240 nan 0.000 0.454 317 L N 0.258 121.278 121.223 -0.338 0.000 2.616 317 L HA 0.409 4.740 4.340 -0.015 0.000 0.229 317 L C 1.739 178.464 176.870 -0.242 0.000 1.110 317 L CA 0.211 54.903 54.840 -0.246 0.000 0.884 317 L CB -0.333 41.590 42.059 -0.228 0.000 1.115 317 L HN 0.575 nan 8.230 nan 0.000 0.481 318 G N 1.846 110.457 108.800 -0.315 0.000 2.295 318 G HA2 -0.275 3.676 3.960 -0.015 0.000 0.287 318 G HA3 -0.275 3.676 3.960 -0.015 0.000 0.287 318 G C -0.070 174.665 174.900 -0.274 0.000 1.055 318 G CA 0.412 45.403 45.100 -0.182 0.000 0.922 318 G HN 0.428 nan 8.290 nan 0.000 0.503 319 K N -0.822 119.105 120.400 -0.788 0.000 2.532 319 K HA 0.566 4.877 4.320 -0.015 0.000 0.265 319 K C -0.384 175.686 176.600 -0.882 0.000 0.948 319 K CA -0.627 55.305 56.287 -0.592 0.000 0.842 319 K CB 1.866 34.193 32.500 -0.288 0.000 1.392 319 K HN 0.233 nan 8.250 nan 0.000 0.436 320 S N 2.630 118.162 115.700 -0.281 0.000 2.474 320 S HA 0.418 4.879 4.470 -0.015 0.000 0.276 320 S C -0.019 174.495 174.600 -0.145 0.000 1.227 320 S CA -0.735 57.428 58.200 -0.061 0.000 1.050 320 S CB -0.388 62.931 63.200 0.198 0.000 0.939 320 S HN 0.499 nan 8.310 nan 0.000 0.490 321 I N 1.929 122.357 120.570 -0.237 0.000 2.846 321 I HA 1.010 5.171 4.170 -0.015 0.000 0.307 321 I C -0.441 175.596 176.117 -0.133 0.000 1.053 321 I CA -1.293 59.824 61.300 -0.304 0.000 1.050 321 I CB 1.977 39.426 38.000 -0.919 0.000 1.239 321 I HN 0.706 nan 8.210 nan 0.000 0.439 322 A N 3.390 126.233 122.820 0.039 0.000 2.610 322 A HA 0.810 5.121 4.320 -0.015 0.000 0.291 322 A C -2.045 175.675 177.584 0.228 0.000 1.086 322 A CA -0.527 51.573 52.037 0.105 0.000 0.677 322 A CB 1.795 20.845 19.000 0.082 0.000 1.278 322 A HN 0.585 nan 8.150 nan 0.000 0.414 323 L N 0.505 121.814 121.223 0.144 0.000 2.346 323 L HA 0.910 5.241 4.340 -0.015 0.000 0.274 323 L C 0.171 177.085 176.870 0.073 0.000 1.007 323 L CA -0.140 54.776 54.840 0.127 0.000 0.818 323 L CB 1.546 43.673 42.059 0.113 0.000 1.284 323 L HN 1.355 nan 8.230 nan 0.000 0.424 324 A N 3.426 126.282 122.820 0.060 0.000 2.488 324 A HA 0.650 4.961 4.320 -0.015 0.000 0.298 324 A C -1.817 175.788 177.584 0.035 0.000 1.044 324 A CA -0.512 51.551 52.037 0.043 0.000 0.693 324 A CB 1.393 20.424 19.000 0.051 0.000 1.272 324 A HN 0.537 nan 8.150 nan 0.000 0.402 325 L N 3.664 124.903 121.223 0.026 0.000 2.261 325 L HA 0.648 4.978 4.340 -0.015 0.000 0.289 325 L C -0.075 176.810 176.870 0.025 0.000 1.059 325 L CA 0.051 54.905 54.840 0.024 0.000 0.816 325 L CB 0.768 42.835 42.059 0.013 0.000 1.191 325 L HN 0.926 nan 8.230 nan 0.000 0.431 326 V N 1.667 121.597 119.914 0.027 0.000 3.158 326 V HA 0.790 4.901 4.120 -0.015 0.000 0.311 326 V C 0.119 176.229 176.094 0.026 0.000 1.181 326 V CA -0.401 61.915 62.300 0.027 0.000 1.054 326 V CB 1.403 33.243 31.823 0.029 0.000 1.085 326 V HN 0.825 nan 8.190 nan 0.000 0.446 327 S N 0.111 115.825 115.700 0.024 0.000 2.573 327 S HA 0.124 4.585 4.470 -0.015 0.000 0.277 327 S C 0.939 175.552 174.600 0.021 0.000 1.346 327 S CA 0.484 58.697 58.200 0.022 0.000 1.034 327 S CB 0.476 63.688 63.200 0.019 0.000 0.879 327 S HN 1.118 nan 8.310 nan 0.000 0.528 328 K N 1.107 121.519 120.400 0.021 0.000 2.360 328 K HA -0.146 4.165 4.320 -0.015 0.000 0.201 328 K C 1.967 178.575 176.600 0.014 0.000 1.046 328 K CA 1.531 57.829 56.287 0.019 0.000 0.940 328 K CB -0.566 31.945 32.500 0.018 0.000 0.748 328 K HN 0.816 nan 8.250 nan 0.000 0.465 329 S N -0.202 115.506 115.700 0.014 0.000 2.453 329 S HA -0.009 4.452 4.470 -0.015 0.000 0.231 329 S C 0.810 175.417 174.600 0.011 0.000 1.005 329 S CA 0.047 58.254 58.200 0.011 0.000 0.949 329 S CB -0.238 62.969 63.200 0.011 0.000 0.774 329 S HN 0.022 nan 8.310 nan 0.000 0.510 330 V N 3.854 123.776 119.914 0.014 0.000 2.637 330 V HA 0.268 4.379 4.120 -0.015 0.000 0.296 330 V C 0.344 176.443 176.094 0.008 0.000 1.046 330 V CA -0.157 62.151 62.300 0.013 0.000 1.066 330 V CB 0.410 32.243 31.823 0.018 0.000 0.968 330 V HN 0.636 nan 8.190 nan 0.000 0.483 331 K N 4.484 124.887 120.400 0.006 0.000 2.443 331 K HA 0.666 4.976 4.320 -0.015 0.000 0.251 331 K C -0.814 175.784 176.600 -0.004 0.000 0.972 331 K CA -1.045 55.242 56.287 -0.000 0.000 0.833 331 K CB 1.967 34.466 32.500 -0.001 0.000 1.317 331 K HN 0.368 nan 8.250 nan 0.000 0.441 332 I N 1.557 122.119 120.570 -0.012 0.000 2.752 332 I HA -0.017 4.144 4.170 -0.015 0.000 0.289 332 I C 1.195 177.306 176.117 -0.010 0.000 1.197 332 I CA 1.855 63.144 61.300 -0.019 0.000 1.432 332 I CB 0.223 38.205 38.000 -0.030 0.000 1.359 332 I HN 1.148 nan 8.210 nan 0.000 0.571 333 G N 3.935 112.731 108.800 -0.005 0.000 2.232 333 G HA2 -0.208 3.743 3.960 -0.015 0.000 0.226 333 G HA3 -0.208 3.743 3.960 -0.015 0.000 0.226 333 G C 0.036 174.940 174.900 0.007 0.000 0.996 333 G CA -0.441 44.659 45.100 0.001 0.000 0.626 333 G HN 0.577 nan 8.290 nan 0.000 0.509 334 D N 1.474 121.879 120.400 0.009 0.000 2.423 334 D HA 0.404 5.034 4.640 -0.015 0.000 0.238 334 D C 0.554 176.867 176.300 0.022 0.000 1.142 334 D CA 0.489 54.498 54.000 0.015 0.000 0.884 334 D CB 0.585 41.395 40.800 0.016 0.000 1.199 334 D HN 0.187 nan 8.370 nan 0.000 0.438 335 Q N 1.763 121.577 119.800 0.023 0.000 2.331 335 Q HA 0.393 4.724 4.340 -0.015 0.000 0.257 335 Q C -0.146 175.875 176.000 0.035 0.000 0.957 335 Q CA -0.314 55.507 55.803 0.029 0.000 0.923 335 Q CB 1.384 30.137 28.738 0.025 0.000 1.212 335 Q HN 0.368 nan 8.270 nan 0.000 0.443 336 L N 0.029 121.280 121.223 0.046 0.000 2.299 336 L HA 0.861 5.192 4.340 -0.015 0.000 0.268 336 L C 0.546 177.456 176.870 0.065 0.000 1.012 336 L CA -1.268 53.604 54.840 0.053 0.000 0.816 336 L CB 1.685 43.779 42.059 0.059 0.000 1.355 336 L HN 0.560 nan 8.230 nan 0.000 0.457 337 G N -0.237 108.607 108.800 0.072 0.000 2.643 337 G HA2 0.590 4.541 3.960 -0.015 0.000 0.305 337 G HA3 0.590 4.541 3.960 -0.015 0.000 0.305 337 G C -1.513 173.458 174.900 0.118 0.000 1.387 337 G CA -0.289 44.864 45.100 0.089 0.000 0.982 337 G HN 0.208 nan 8.290 nan 0.000 0.501 338 V N 2.383 122.406 119.914 0.182 0.000 2.370 338 V HA 0.310 4.421 4.120 -0.015 0.000 0.283 338 V C 0.145 176.400 176.094 0.268 0.000 1.023 338 V CA -0.711 61.727 62.300 0.231 0.000 0.857 338 V CB 1.638 33.670 31.823 0.348 0.000 0.985 338 V HN 0.556 nan 8.190 nan 0.000 0.443 339 V N 6.191 126.178 119.914 0.122 0.000 2.389 339 V HA 0.318 4.429 4.120 -0.015 0.000 0.264 339 V C -0.050 175.942 176.094 -0.170 0.000 1.049 339 V CA -0.083 62.246 62.300 0.047 0.000 0.932 339 V CB 0.028 31.845 31.823 -0.010 0.000 1.011 339 V HN 0.565 nan 8.190 nan 0.000 0.475 340 F N 6.543 126.317 119.950 -0.293 0.000 2.380 340 F HA 0.492 5.010 4.527 -0.015 0.000 0.321 340 F C -1.561 173.985 175.800 -0.424 0.000 1.103 340 F CA -2.451 55.225 58.000 -0.539 0.000 1.067 340 F CB 0.655 39.519 39.000 -0.228 0.000 1.265 340 F HN 0.320 nan 8.300 nan 0.000 0.517 341 P HA 0.076 nan 4.420 nan 0.000 0.263 341 P C 0.398 177.677 177.300 -0.034 0.000 1.175 341 P CA 0.970 63.988 63.100 -0.136 0.000 0.761 341 P CB 0.431 32.094 31.700 -0.061 0.000 0.794 342 G N 2.362 111.144 108.800 -0.030 0.000 2.141 342 G HA2 -0.088 3.863 3.960 -0.015 0.000 0.231 342 G HA3 -0.088 3.863 3.960 -0.015 0.000 0.231 342 G C 0.784 175.679 174.900 -0.008 0.000 0.984 342 G CA 0.212 45.307 45.100 -0.009 0.000 0.660 342 G HN 1.026 nan 8.290 nan 0.000 0.525 343 G N -0.746 108.044 108.800 -0.017 0.000 2.155 343 G HA2 -0.301 3.649 3.960 -0.015 0.000 0.257 343 G HA3 -0.301 3.649 3.960 -0.015 0.000 0.257 343 G C 0.310 175.217 174.900 0.012 0.000 0.983 343 G CA 1.142 46.238 45.100 -0.006 0.000 0.676 343 G HN 1.052 nan 8.290 nan 0.000 0.528 344 K N 0.288 120.703 120.400 0.024 0.000 2.349 344 K HA 0.461 4.772 4.320 -0.015 0.000 0.288 344 K C 0.663 177.298 176.600 0.058 0.000 1.058 344 K CA -0.324 55.976 56.287 0.021 0.000 0.953 344 K CB 0.923 33.418 32.500 -0.009 0.000 0.997 344 K HN 0.251 nan 8.250 nan 0.000 0.477 345 L N 3.527 124.773 121.223 0.039 0.000 2.331 345 L HA 0.249 4.580 4.340 -0.015 0.000 0.278 345 L C -0.257 176.632 176.870 0.031 0.000 1.106 345 L CA -0.771 54.109 54.840 0.067 0.000 0.824 345 L CB 1.073 43.160 42.059 0.047 0.000 1.142 345 L HN 0.275 nan 8.230 nan 0.000 0.443 346 V N 3.194 123.158 119.914 0.083 0.000 2.444 346 V HA 0.222 4.332 4.120 -0.015 0.000 0.294 346 V C 0.056 176.200 176.094 0.083 0.000 1.022 346 V CA -0.871 61.437 62.300 0.013 0.000 0.850 346 V CB 1.698 33.462 31.823 -0.099 0.000 0.992 346 V HN 0.703 nan 8.190 nan 0.000 0.426 347 E N 2.776 123.003 120.200 0.046 0.000 2.413 347 E HA 0.513 4.854 4.350 -0.015 0.000 0.263 347 E C -0.058 176.589 176.600 0.078 0.000 1.015 347 E CA 0.066 56.500 56.400 0.057 0.000 0.916 347 E CB 1.116 30.837 29.700 0.035 0.000 0.947 347 E HN 0.839 nan 8.360 nan 0.000 0.440 348 A N 2.702 125.571 122.820 0.081 0.000 2.515 348 A HA 0.545 4.856 4.320 -0.015 0.000 0.298 348 A C -1.660 175.966 177.584 0.070 0.000 1.059 348 A CA -0.703 51.388 52.037 0.090 0.000 0.698 348 A CB 1.248 20.318 19.000 0.118 0.000 1.289 348 A HN 0.409 nan 8.150 nan 0.000 0.404 349 L N 2.314 123.579 121.223 0.069 0.000 2.341 349 L HA 0.710 5.041 4.340 -0.015 0.000 0.278 349 L C -0.773 176.129 176.870 0.054 0.000 1.005 349 L CA -0.406 54.466 54.840 0.053 0.000 0.818 349 L CB 1.909 43.994 42.059 0.045 0.000 1.259 349 L HN 0.469 nan 8.230 nan 0.000 0.418 350 V N 5.834 125.768 119.914 0.033 0.000 2.508 350 V HA 0.417 4.528 4.120 -0.015 0.000 0.281 350 V C 0.187 176.276 176.094 -0.009 0.000 1.041 350 V CA -0.049 62.260 62.300 0.014 0.000 1.016 350 V CB 1.009 32.836 31.823 0.006 0.000 0.984 350 V HN 0.682 nan 8.190 nan 0.000 0.478 351 V N 2.324 122.212 119.914 -0.043 0.000 2.960 351 V HA 0.625 4.736 4.120 -0.015 0.000 0.315 351 V C -0.124 175.880 176.094 -0.149 0.000 1.087 351 V CA -1.404 60.850 62.300 -0.077 0.000 0.982 351 V CB 1.740 33.531 31.823 -0.052 0.000 1.039 351 V HN 0.772 nan 8.190 nan 0.000 0.437 352 K N 1.942 122.265 120.400 -0.128 0.000 2.401 352 K HA 0.242 4.553 4.320 -0.015 0.000 0.278 352 K C -0.107 176.357 176.600 -0.227 0.000 1.018 352 K CA -0.164 56.038 56.287 -0.141 0.000 0.981 352 K CB 0.450 32.890 32.500 -0.100 0.000 0.933 352 K HN 0.801 nan 8.250 nan 0.000 0.477 353 K N 4.744 125.010 120.400 -0.223 0.000 2.118 353 K HA 0.313 4.624 4.320 -0.015 0.000 0.267 353 K C -2.031 174.455 176.600 -0.190 0.000 0.991 353 K CA -1.676 54.446 56.287 -0.274 0.000 0.916 353 K CB 1.021 33.392 32.500 -0.214 0.000 1.041 353 K HN 0.585 nan 8.250 nan 0.000 0.455 354 P HA 0.184 nan 4.420 nan 0.000 0.281 354 P C 0.084 177.266 177.300 -0.198 0.000 1.281 354 P CA -0.528 62.441 63.100 -0.218 0.000 0.811 354 P CB 0.522 32.136 31.700 -0.144 0.000 1.154 355 F N -1.032 118.881 119.950 -0.063 0.000 2.186 355 F HA -0.033 4.484 4.527 -0.016 0.000 0.299 355 F C 1.254 177.074 175.800 0.032 0.000 1.090 355 F CA 1.383 59.363 58.000 -0.033 0.000 1.307 355 F CB -0.297 38.672 39.000 -0.052 0.000 1.019 355 F HN 0.251 nan 8.300 nan 0.000 0.489 356 Y N -0.205 120.125 120.300 0.049 0.000 2.479 356 Y HA 0.540 5.081 4.550 -0.016 0.000 0.338 356 Y C -0.976 174.868 175.900 -0.093 0.000 1.055 356 Y CA -1.839 56.238 58.100 -0.038 0.000 1.023 356 Y CB 1.162 39.589 38.460 -0.056 0.000 1.287 356 Y HN -0.237 nan 8.280 nan 0.000 0.447 357 R N 3.986 124.029 120.500 -0.761 0.000 2.409 357 R HA 0.578 4.909 4.340 -0.015 0.000 0.313 357 R C 0.080 175.826 176.300 -0.924 0.000 0.953 357 R CA -0.518 55.214 56.100 -0.614 0.000 0.849 357 R CB 1.731 31.808 30.300 -0.372 0.000 1.171 357 R HN 0.889 nan 8.270 nan 0.000 0.458 358 G N 0.043 108.471 108.800 -0.620 0.000 2.882 358 G HA2 0.005 3.955 3.960 -0.015 0.000 0.164 358 G HA3 0.005 3.955 3.960 -0.015 0.000 0.164 358 G C 0.667 175.453 174.900 -0.191 0.000 1.429 358 G CA -0.330 44.552 45.100 -0.364 0.000 1.059 358 G HN 0.520 nan 8.290 nan 0.000 0.581 359 S N -0.313 115.340 115.700 -0.079 0.000 2.650 359 S HA 0.112 4.573 4.470 -0.015 0.000 0.219 359 S C 1.027 175.572 174.600 -0.092 0.000 0.960 359 S CA 0.208 58.365 58.200 -0.072 0.000 0.925 359 S CB -1.084 62.100 63.200 -0.026 0.000 0.775 359 S HN 0.931 nan 8.310 nan 0.000 0.525 360 V N 0.202 120.050 119.914 -0.109 0.000 2.788 360 V HA 0.280 4.391 4.120 -0.015 0.000 0.307 360 V C 0.678 176.606 176.094 -0.276 0.000 1.069 360 V CA -0.785 61.422 62.300 -0.155 0.000 1.173 360 V CB -0.206 31.539 31.823 -0.130 0.000 0.925 360 V HN 0.357 nan 8.190 nan 0.000 0.492 361 R N 0.000 120.273 120.500 -0.378 0.000 2.786 361 R HA 0.000 4.331 4.340 -0.015 0.000 0.208 361 R CA 0.000 55.864 56.100 -0.394 0.000 0.921 361 R CB 0.000 30.194 30.300 -0.177 0.000 0.687 361 R HN 0.000 nan 8.270 nan 0.000 0.535