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 1woo_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 RR 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 0.000 176.129 176.300 -0.284 0.000 1.140 1 M CA 0.000 55.190 55.300 -0.183 0.000 0.988 1 M CB 0.000 32.536 32.600 -0.106 0.000 1.302 2 K N 1.169 121.313 120.400 -0.427 0.000 2.118 2 K HA 0.676 4.984 4.320 -0.020 0.000 0.264 2 K C -0.903 175.515 176.600 -0.303 0.000 1.000 2 K CA -0.581 55.333 56.287 -0.623 0.000 0.929 2 K CB 1.113 32.697 32.500 -1.525 0.000 1.021 2 K HN 0.488 nan 8.250 nan 0.000 0.463 3 R N 0.722 121.117 120.500 -0.175 0.000 2.575 3 R HA 0.190 4.519 4.340 -0.020 0.000 0.293 3 R C -0.267 176.222 176.300 0.315 0.000 0.983 3 R CA -0.645 55.474 56.100 0.031 0.000 0.887 3 R CB 1.893 31.947 30.300 -0.410 0.000 1.184 3 R HN 0.764 nan 8.270 nan 0.000 0.445 4 T N -1.039 113.788 114.554 0.455 0.000 2.766 4 T HA 0.190 4.528 4.350 -0.020 0.000 0.295 4 T C -1.347 173.474 174.700 0.202 0.000 1.024 4 T CA -1.311 60.996 62.100 0.344 0.000 1.018 4 T CB 0.740 69.740 68.868 0.219 0.000 1.002 4 T HN 0.372 nan 8.240 nan 0.000 0.532 5 P HA 0.100 nan 4.420 nan 0.000 0.239 5 P C 0.841 178.122 177.300 -0.031 0.000 1.184 5 P CA 0.541 63.673 63.100 0.053 0.000 0.760 5 P CB -0.041 31.682 31.700 0.038 0.000 0.884 6 L N -2.686 118.479 121.223 -0.096 0.000 2.693 6 L HA 0.189 4.517 4.340 -0.020 0.000 0.235 6 L C 2.002 178.557 176.870 -0.524 0.000 1.127 6 L CA -0.307 54.270 54.840 -0.439 0.000 0.914 6 L CB -0.502 41.122 42.059 -0.726 0.000 1.193 6 L HN -0.169 nan 8.230 nan 0.000 0.502 7 F N 2.045 121.873 119.950 -0.203 0.000 2.045 7 F HA -0.343 4.173 4.527 -0.018 0.000 0.297 7 F C 2.569 178.297 175.800 -0.120 0.000 1.114 7 F CA 2.334 60.306 58.000 -0.046 0.000 1.207 7 F CB -0.038 38.980 39.000 0.030 0.000 0.964 7 F HN 0.150 nan 8.300 nan 0.000 0.486 8 E N 0.734 120.834 120.200 -0.166 0.000 2.097 8 E HA -0.245 4.093 4.350 -0.020 0.000 0.196 8 E C 2.083 178.517 176.600 -0.277 0.000 1.000 8 E CA 1.509 57.775 56.400 -0.223 0.000 0.804 8 E CB -0.169 29.504 29.700 -0.044 0.000 0.740 8 E HN 0.366 nan 8.360 nan 0.000 0.454 9 K N 0.124 120.309 120.400 -0.359 0.000 2.057 9 K HA -0.145 4.163 4.320 -0.020 0.000 0.207 9 K C 2.095 178.576 176.600 -0.199 0.000 1.049 9 K CA 1.214 57.313 56.287 -0.313 0.000 0.931 9 K CB -0.794 31.352 32.500 -0.590 0.000 0.714 9 K HN 0.395 nan 8.250 nan 0.000 0.440 10 H N 0.452 119.418 119.070 -0.173 0.000 2.353 10 H HA -0.043 4.501 4.556 -0.020 0.000 0.300 10 H C 2.337 177.584 175.328 -0.134 0.000 1.090 10 H CA 1.050 57.073 56.048 -0.042 0.000 1.327 10 H CB -0.592 29.070 29.762 -0.166 0.000 1.383 10 H HN -0.106 nan 8.280 nan 0.000 0.508 11 V N 1.005 120.773 119.914 -0.243 0.000 2.358 11 V HA -0.194 3.914 4.120 -0.020 0.000 0.246 11 V C 2.446 178.478 176.094 -0.104 0.000 1.047 11 V CA 1.946 64.088 62.300 -0.263 0.000 1.035 11 V CB -0.350 31.201 31.823 -0.453 0.000 0.658 11 V HN 0.280 nan 8.190 nan 0.000 0.452 12 E N -0.042 120.111 120.200 -0.078 0.000 2.268 12 E HA -0.099 4.239 4.350 -0.020 0.000 0.195 12 E C 1.838 178.463 176.600 0.042 0.000 0.995 12 E CA 0.800 57.190 56.400 -0.016 0.000 0.836 12 E CB -0.206 29.485 29.700 -0.015 0.000 0.763 12 E HN 0.559 nan 8.360 nan 0.000 0.491 13 L N -1.236 120.048 121.223 0.102 0.000 2.599 13 L HA 0.171 4.500 4.340 -0.020 0.000 0.230 13 L C 1.258 178.237 176.870 0.181 0.000 1.141 13 L CA 0.443 55.392 54.840 0.183 0.000 0.877 13 L CB -0.035 42.227 42.059 0.339 0.000 1.009 13 L HN 0.402 nan 8.230 nan 0.000 0.447 14 G N 0.247 109.105 108.800 0.097 0.000 2.147 14 G HA2 -0.280 3.668 3.960 -0.020 0.000 0.244 14 G HA3 -0.280 3.668 3.960 -0.020 0.000 0.244 14 G C 0.409 175.321 174.900 0.020 0.000 1.005 14 G CA 0.112 45.243 45.100 0.053 0.000 0.713 14 G HN 0.500 nan 8.290 nan 0.000 0.515 15 A N -0.204 122.602 122.820 -0.024 0.000 2.425 15 A HA 0.562 4.870 4.320 -0.020 0.000 0.242 15 A C 0.794 178.187 177.584 -0.319 0.000 1.077 15 A CA 0.680 52.561 52.037 -0.261 0.000 0.781 15 A CB 0.418 19.056 19.000 -0.604 0.000 1.020 15 A HN 0.690 nan 8.150 nan 0.000 0.494 16 K N 2.837 122.925 120.400 -0.520 0.000 2.276 16 K HA 0.311 4.619 4.320 -0.020 0.000 0.285 16 K C -0.475 175.881 176.600 -0.405 0.000 1.062 16 K CA -0.426 55.573 56.287 -0.481 0.000 0.918 16 K CB 0.237 32.277 32.500 -0.767 0.000 1.055 16 K HN 0.662 nan 8.250 nan 0.000 0.477 17 M N 3.620 123.084 119.600 -0.225 0.000 2.288 17 M HA 0.270 4.738 4.480 -0.020 0.000 0.334 17 M C -0.116 176.129 176.300 -0.091 0.000 1.150 17 M CA -0.623 54.596 55.300 -0.135 0.000 1.118 17 M CB 1.023 33.614 32.600 -0.014 0.000 1.501 17 M HN 0.492 nan 8.290 nan 0.000 0.462 18 V N 1.245 121.134 119.914 -0.042 0.000 3.078 18 V HA 0.469 4.577 4.120 -0.020 0.000 0.311 18 V C -1.635 174.507 176.094 0.080 0.000 1.138 18 V CA -0.775 61.532 62.300 0.011 0.000 1.007 18 V CB 2.466 34.294 31.823 0.008 0.000 1.045 18 V HN 0.868 nan 8.190 nan 0.000 0.432 19 D N 3.936 124.394 120.400 0.098 0.000 2.396 19 D HA 0.273 4.902 4.640 -0.020 0.000 0.225 19 D C -1.269 175.146 176.300 0.192 0.000 1.121 19 D CA 0.002 54.075 54.000 0.122 0.000 0.853 19 D CB 0.751 41.589 40.800 0.064 0.000 1.043 19 D HN 0.415 nan 8.370 nan 0.000 0.500 20 F N 3.649 123.655 119.950 0.092 0.000 2.427 20 F HA 0.478 4.994 4.527 -0.018 0.000 0.348 20 F C 0.650 176.583 175.800 0.221 0.000 1.125 20 F CA -0.460 57.607 58.000 0.113 0.000 0.989 20 F CB 1.140 40.172 39.000 0.052 0.000 1.165 20 F HN 0.517 nan 8.300 nan 0.000 0.442 21 A N 4.071 126.664 122.820 -0.380 0.000 2.783 21 A HA 0.051 4.359 4.320 -0.020 0.000 0.292 21 A C 1.675 179.336 177.584 0.128 0.000 1.495 21 A CA 1.452 53.383 52.037 -0.176 0.000 0.787 21 A CB -2.173 16.671 19.000 -0.259 0.000 1.017 21 A HN 2.595 nan 8.150 nan 0.000 0.516 22 G N -4.304 104.525 108.800 0.049 0.000 2.176 22 G HA2 -0.317 3.631 3.960 -0.020 0.000 0.253 22 G HA3 -0.317 3.631 3.960 -0.020 0.000 0.253 22 G C -0.050 174.764 174.900 -0.142 0.000 0.979 22 G CA 0.620 45.682 45.100 -0.063 0.000 0.641 22 G HN 1.440 nan 8.290 nan 0.000 0.530 23 W N 0.726 122.050 121.300 0.040 0.000 2.512 23 W HA 0.659 5.306 4.660 -0.022 0.000 0.335 23 W C 0.488 177.039 176.519 0.053 0.000 1.088 23 W CA -0.928 56.452 57.345 0.058 0.000 1.236 23 W CB 0.952 30.484 29.460 0.120 0.000 1.307 23 W HN 0.136 nan 8.180 nan 0.000 0.567 24 E N 3.400 123.747 120.200 0.245 0.000 1.996 24 E HA 0.207 4.545 4.350 -0.020 0.000 0.280 24 E C -0.474 176.286 176.600 0.266 0.000 1.092 24 E CA -0.128 56.392 56.400 0.201 0.000 0.862 24 E CB 0.163 29.937 29.700 0.123 0.000 1.066 24 E HN 0.208 nan 8.360 nan 0.000 0.396 25 M N 4.193 123.883 119.600 0.151 0.000 2.644 25 M HA 0.438 4.906 4.480 -0.020 0.000 0.304 25 M C -2.522 173.691 176.300 -0.145 0.000 1.215 25 M CA -2.899 52.400 55.300 -0.002 0.000 0.871 25 M CB 1.351 33.897 32.600 -0.091 0.000 1.740 25 M HN 0.204 nan 8.290 nan 0.000 0.464 26 P HA 0.179 nan 4.420 nan 0.000 0.282 26 P C 0.519 177.592 177.300 -0.379 0.000 1.274 26 P CA -0.383 62.426 63.100 -0.486 0.000 0.770 26 P CB 0.589 31.770 31.700 -0.865 0.000 0.867 27 L N 5.342 126.357 121.223 -0.348 0.000 2.072 27 L HA 0.057 4.385 4.340 -0.020 0.000 0.205 27 L C 0.270 177.079 176.870 -0.103 0.000 1.079 27 L CA 1.777 56.495 54.840 -0.203 0.000 0.752 27 L CB -0.784 41.154 42.059 -0.202 0.000 0.906 27 L HN 0.486 nan 8.230 nan 0.000 0.436 28 Y N -6.430 113.729 120.300 -0.236 0.000 2.713 28 Y HA 0.378 4.916 4.550 -0.020 0.000 0.335 28 Y C -0.440 175.283 175.900 -0.294 0.000 1.222 28 Y CA -1.635 56.355 58.100 -0.183 0.000 1.061 28 Y CB -0.144 38.274 38.460 -0.070 0.000 1.314 28 Y HN -0.070 nan 8.280 nan 0.000 0.453 29 Y N -0.046 120.402 120.300 0.246 0.000 2.472 29 Y HA 0.113 4.651 4.550 -0.020 0.000 0.288 29 Y C 2.229 178.280 175.900 0.251 0.000 1.154 29 Y CA 1.747 59.942 58.100 0.159 0.000 1.238 29 Y CB 0.097 38.619 38.460 0.104 0.000 1.287 29 Y HN 0.827 nan 8.280 nan 0.000 0.524 30 T N -2.534 112.250 114.554 0.384 0.000 3.146 30 T HA 0.289 4.627 4.350 -0.020 0.000 0.235 30 T C 0.608 175.332 174.700 0.041 0.000 0.985 30 T CA 0.522 62.741 62.100 0.199 0.000 1.265 30 T CB -0.240 68.693 68.868 0.107 0.000 0.946 30 T HN 0.183 nan 8.240 nan 0.000 0.418 31 S N -0.885 114.770 115.700 -0.076 0.000 2.552 31 S HA 0.517 4.975 4.470 -0.020 0.000 0.272 31 S C 0.516 174.981 174.600 -0.224 0.000 1.150 31 S CA -0.895 57.057 58.200 -0.413 0.000 0.849 31 S CB 0.627 63.644 63.200 -0.305 0.000 1.113 31 S HN 0.232 nan 8.310 nan 0.000 0.458 32 I N 0.942 121.305 120.570 -0.345 0.000 2.226 32 I HA -0.135 4.024 4.170 -0.020 0.000 0.245 32 I C 2.080 178.243 176.117 0.076 0.000 1.100 32 I CA 1.645 62.889 61.300 -0.094 0.000 1.374 32 I CB -0.449 37.468 38.000 -0.138 0.000 1.057 32 I HN 0.668 nan 8.210 nan 0.000 0.413 33 F N 0.980 120.890 119.950 -0.066 0.000 2.069 33 F HA -0.289 4.226 4.527 -0.020 0.000 0.298 33 F C 2.763 178.544 175.800 -0.032 0.000 1.113 33 F CA 1.271 59.250 58.000 -0.035 0.000 1.214 33 F CB -0.353 38.618 39.000 -0.048 0.000 0.978 33 F HN 0.108 nan 8.300 nan 0.000 0.474 34 E N 0.528 120.831 120.200 0.171 0.000 2.097 34 E HA -0.260 4.079 4.350 -0.020 0.000 0.196 34 E C 1.871 178.501 176.600 0.051 0.000 1.000 34 E CA 1.630 58.077 56.400 0.078 0.000 0.804 34 E CB -0.046 29.681 29.700 0.044 0.000 0.740 34 E HN 0.490 nan 8.360 nan 0.000 0.454 35 E N -0.505 119.731 120.200 0.060 0.000 2.107 35 E HA -0.129 4.209 4.350 -0.020 0.000 0.191 35 E C 2.128 178.756 176.600 0.047 0.000 0.982 35 E CA 0.939 57.359 56.400 0.033 0.000 0.809 35 E CB 0.212 29.944 29.700 0.053 0.000 0.756 35 E HN 0.111 nan 8.360 nan 0.000 0.459 36 V N 1.045 121.014 119.914 0.092 0.000 2.343 36 V HA -0.278 3.830 4.120 -0.020 0.000 0.247 36 V C 2.247 178.361 176.094 0.033 0.000 1.051 36 V CA 1.642 63.995 62.300 0.089 0.000 1.036 36 V CB -0.319 31.562 31.823 0.096 0.000 0.654 36 V HN 0.327 nan 8.190 nan 0.000 0.451 37 M N -0.532 119.078 119.600 0.017 0.000 2.279 37 M HA -0.135 4.333 4.480 -0.020 0.000 0.264 37 M C 2.222 178.511 176.300 -0.018 0.000 1.062 37 M CA 1.774 57.063 55.300 -0.018 0.000 1.099 37 M CB -0.395 32.192 32.600 -0.021 0.000 1.394 37 M HN 0.421 nan 8.290 nan 0.000 0.426 38 A N -0.419 122.391 122.820 -0.017 0.000 1.873 38 A HA -0.105 4.203 4.320 -0.020 0.000 0.215 38 A C 2.128 179.690 177.584 -0.037 0.000 1.186 38 A CA 1.538 53.549 52.037 -0.043 0.000 0.616 38 A CB -0.916 18.040 19.000 -0.073 0.000 0.823 38 A HN 0.292 nan 8.150 nan 0.000 0.442 39 V N 0.273 120.188 119.914 0.000 0.000 2.343 39 V HA -0.220 3.888 4.120 -0.020 0.000 0.247 39 V C 2.635 178.751 176.094 0.037 0.000 1.051 39 V CA 2.000 64.328 62.300 0.047 0.000 1.036 39 V CB -0.785 31.131 31.823 0.154 0.000 0.654 39 V HN 0.442 nan 8.190 nan 0.000 0.451 40 R N -0.161 120.350 120.500 0.017 0.000 2.193 40 R HA -0.017 4.311 4.340 -0.020 0.000 0.213 40 R C 2.111 178.417 176.300 0.009 0.000 1.055 40 R CA 1.009 57.115 56.100 0.010 0.000 0.995 40 R CB -0.217 30.043 30.300 -0.066 0.000 0.893 40 R HN 0.529 nan 8.270 nan 0.000 0.459 41 K N -0.331 120.064 120.400 -0.008 0.000 2.344 41 K HA 0.016 4.324 4.320 -0.020 0.000 0.200 41 K C 1.353 177.944 176.600 -0.015 0.000 1.132 41 K CA 0.907 57.187 56.287 -0.011 0.000 0.935 41 K CB 0.476 32.964 32.500 -0.021 0.000 1.089 41 K HN 0.110 nan 8.250 nan 0.000 0.496 42 S N -0.839 114.842 115.700 -0.033 0.000 3.600 42 S HA 0.270 4.729 4.470 -0.020 0.000 0.179 42 S C -0.007 174.539 174.600 -0.091 0.000 0.816 42 S CA 0.021 58.192 58.200 -0.049 0.000 0.916 42 S CB 0.879 64.046 63.200 -0.055 0.000 1.164 42 S HN 0.051 nan 8.310 nan 0.000 0.709 43 V N 0.562 120.386 119.914 -0.151 0.000 2.950 43 V HA 0.723 4.831 4.120 -0.020 0.000 0.295 43 V C -1.342 174.576 176.094 -0.294 0.000 1.297 43 V CA 0.256 62.386 62.300 -0.283 0.000 0.962 43 V CB 1.417 32.913 31.823 -0.545 0.000 1.081 43 V HN 1.052 nan 8.190 nan 0.000 0.432 44 G N 5.237 113.882 108.800 -0.258 0.000 2.544 44 G HA2 0.635 4.583 3.960 -0.020 0.000 0.313 44 G HA3 0.635 4.583 3.960 -0.020 0.000 0.313 44 G C -0.981 173.770 174.900 -0.248 0.000 1.316 44 G CA -0.684 44.260 45.100 -0.260 0.000 0.944 44 G HN 1.073 nan 8.290 nan 0.000 0.489 45 M N 2.770 122.204 119.600 -0.277 0.000 2.180 45 M HA 0.684 5.152 4.480 -0.020 0.000 0.350 45 M C -1.561 174.725 176.300 -0.024 0.000 1.125 45 M CA -0.596 54.693 55.300 -0.019 0.000 1.031 45 M CB 0.684 33.246 32.600 -0.063 0.000 1.623 45 M HN 0.331 nan 8.290 nan 0.000 0.451 46 F N 2.488 122.616 119.950 0.296 0.000 2.469 46 F HA 0.337 4.853 4.527 -0.020 0.000 0.332 46 F C -0.106 175.953 175.800 0.432 0.000 1.103 46 F CA -0.762 57.445 58.000 0.345 0.000 0.979 46 F CB 1.289 40.431 39.000 0.236 0.000 1.137 46 F HN 0.482 nan 8.300 nan 0.000 0.463 47 D N 2.468 123.229 120.400 0.602 0.000 2.380 47 D HA 0.322 4.950 4.640 -0.020 0.000 0.230 47 D C -0.072 176.412 176.300 0.307 0.000 1.154 47 D CA -0.265 53.991 54.000 0.427 0.000 0.859 47 D CB 1.103 42.090 40.800 0.311 0.000 1.045 47 D HN 0.322 nan 8.370 nan 0.000 0.495 48 V N 1.410 121.491 119.914 0.277 0.000 2.887 48 V HA 0.269 4.377 4.120 -0.020 0.000 0.370 48 V C 1.005 177.155 176.094 0.092 0.000 1.322 48 V CA -0.451 62.007 62.300 0.263 0.000 1.267 48 V CB 0.015 31.918 31.823 0.132 0.000 1.344 48 V HN 0.342 nan 8.190 nan 0.000 0.573 49 S N 1.698 117.451 115.700 0.088 0.000 2.603 49 S HA -0.076 4.382 4.470 -0.020 0.000 0.229 49 S C 1.747 176.159 174.600 -0.312 0.000 0.972 49 S CA 1.197 59.356 58.200 -0.068 0.000 0.935 49 S CB -0.548 62.650 63.200 -0.003 0.000 0.769 49 S HN 1.002 nan 8.310 nan 0.000 0.536 50 H N 0.312 118.986 119.070 -0.659 0.000 2.529 50 H HA 0.236 4.780 4.556 -0.020 0.000 0.277 50 H C 0.652 175.534 175.328 -0.744 0.000 0.999 50 H CA 0.069 55.281 56.048 -1.393 0.000 1.256 50 H CB -0.516 28.384 29.762 -1.437 0.000 1.402 50 H HN 0.351 nan 8.280 nan 0.000 0.566 51 M N 1.200 120.312 119.600 -0.814 0.000 2.198 51 M HA 0.290 4.758 4.480 -0.020 0.000 0.315 51 M C 0.784 176.873 176.300 -0.352 0.000 1.134 51 M CA 0.244 55.204 55.300 -0.567 0.000 1.171 51 M CB 1.100 33.394 32.600 -0.509 0.000 1.413 51 M HN 0.289 nan 8.290 nan 0.000 0.467 52 G N 1.009 109.611 108.800 -0.330 0.000 2.389 52 G HA2 0.569 4.517 3.960 -0.020 0.000 0.328 52 G HA3 0.569 4.517 3.960 -0.020 0.000 0.328 52 G C -1.341 173.259 174.900 -0.500 0.000 1.133 52 G CA -0.441 44.447 45.100 -0.352 0.000 0.891 52 G HN 0.626 nan 8.290 nan 0.000 0.485 53 E N 0.268 120.231 120.200 -0.396 0.000 2.224 53 E HA 0.489 4.827 4.350 -0.020 0.000 0.265 53 E C -1.058 175.459 176.600 -0.138 0.000 0.878 53 E CA -0.320 55.884 56.400 -0.326 0.000 0.759 53 E CB 2.104 31.688 29.700 -0.193 0.000 1.164 53 E HN 0.408 nan 8.360 nan 0.000 0.414 54 F N 2.105 122.039 119.950 -0.027 0.000 2.492 54 F HA 0.500 5.022 4.527 -0.009 0.000 0.327 54 F C -0.084 175.741 175.800 0.041 0.000 1.079 54 F CA -1.331 56.687 58.000 0.030 0.000 0.967 54 F CB 1.471 40.554 39.000 0.138 0.000 1.169 54 F HN 0.100 nan 8.300 nan 0.000 0.472 55 L N 3.646 125.032 121.223 0.272 0.000 2.333 55 L HA 0.610 4.938 4.340 -0.020 0.000 0.280 55 L C -1.311 175.670 176.870 0.185 0.000 1.004 55 L CA -0.819 54.123 54.840 0.170 0.000 0.820 55 L CB 1.778 43.901 42.059 0.107 0.000 1.247 55 L HN 0.353 nan 8.230 nan 0.000 0.416 56 V N 5.251 125.269 119.914 0.174 0.000 2.334 56 V HA 0.418 4.526 4.120 -0.020 0.000 0.281 56 V C -0.314 175.861 176.094 0.135 0.000 1.016 56 V CA -0.681 61.723 62.300 0.172 0.000 0.832 56 V CB 1.548 33.516 31.823 0.241 0.000 0.999 56 V HN 0.681 nan 8.190 nan 0.000 0.439 57 K N 3.253 123.709 120.400 0.093 0.000 2.324 57 K HA 0.874 5.182 4.320 -0.020 0.000 0.253 57 K C 0.031 176.665 176.600 0.056 0.000 0.932 57 K CA -0.589 55.746 56.287 0.079 0.000 0.799 57 K CB 2.439 34.978 32.500 0.064 0.000 1.154 57 K HN 0.976 nan 8.250 nan 0.000 0.425 58 G N 2.069 110.909 108.800 0.067 0.000 2.333 58 G HA2 -0.027 3.922 3.960 -0.020 0.000 0.330 58 G HA3 -0.027 3.922 3.960 -0.020 0.000 0.330 58 G C -2.821 172.125 174.900 0.076 0.000 1.465 58 G CA -1.070 44.062 45.100 0.053 0.000 0.996 58 G HN 0.267 nan 8.290 nan 0.000 0.655 59 P HA -0.019 nan 4.420 nan 0.000 0.218 59 P C 0.846 178.208 177.300 0.104 0.000 1.146 59 P CA 1.395 64.538 63.100 0.073 0.000 0.813 59 P CB 0.210 31.941 31.700 0.051 0.000 0.778 60 E N -1.455 118.822 120.200 0.128 0.000 2.609 60 E HA 0.304 4.642 4.350 -0.020 0.000 0.208 60 E C 1.300 178.045 176.600 0.241 0.000 1.013 60 E CA -0.306 56.214 56.400 0.200 0.000 1.093 60 E CB 0.085 29.940 29.700 0.259 0.000 1.129 60 E HN 0.105 nan 8.360 nan 0.000 0.450 61 A N 0.617 123.562 122.820 0.208 0.000 1.883 61 A HA -0.165 4.143 4.320 -0.020 0.000 0.217 61 A C 2.300 180.080 177.584 0.326 0.000 1.186 61 A CA 1.247 53.435 52.037 0.252 0.000 0.624 61 A CB -0.522 18.617 19.000 0.230 0.000 0.822 61 A HN 0.203 nan 8.150 nan 0.000 0.444 62 V N 1.020 121.132 119.914 0.329 0.000 2.220 62 V HA -0.296 3.813 4.120 -0.020 0.000 0.246 62 V C 3.030 179.341 176.094 0.361 0.000 1.049 62 V CA 2.673 65.219 62.300 0.409 0.000 1.003 62 V CB -1.127 30.833 31.823 0.228 0.000 0.634 62 V HN 0.816 nan 8.190 nan 0.000 0.444 63 S N -0.130 115.745 115.700 0.291 0.000 2.419 63 S HA -0.241 4.217 4.470 -0.020 0.000 0.233 63 S C 1.910 176.618 174.600 0.180 0.000 1.016 63 S CA 1.751 60.129 58.200 0.296 0.000 0.974 63 S CB -0.773 62.646 63.200 0.365 0.000 0.786 63 S HN 0.510 nan 8.310 nan 0.000 0.492 64 F N 2.998 122.845 119.950 -0.171 0.000 2.084 64 F HA 0.037 4.550 4.527 -0.025 0.000 0.296 64 F C 2.040 177.656 175.800 -0.307 0.000 1.111 64 F CA 0.805 58.384 58.000 -0.701 0.000 1.224 64 F CB -0.543 38.156 39.000 -0.501 0.000 0.991 64 F HN 0.077 nan 8.300 nan 0.000 0.471 65 I N 0.635 121.044 120.570 -0.268 0.000 2.208 65 I HA -0.294 3.864 4.170 -0.020 0.000 0.245 65 I C 2.101 178.042 176.117 -0.294 0.000 1.097 65 I CA 1.874 62.898 61.300 -0.460 0.000 1.363 65 I CB -1.527 36.074 38.000 -0.665 0.000 1.051 65 I HN 0.210 nan 8.210 nan 0.000 0.413 66 D N 0.241 120.631 120.400 -0.017 0.000 2.218 66 D HA -0.237 4.391 4.640 -0.020 0.000 0.204 66 D C 2.040 178.395 176.300 0.092 0.000 0.976 66 D CA 0.773 54.827 54.000 0.089 0.000 0.853 66 D CB -0.078 40.851 40.800 0.214 0.000 0.939 66 D HN 0.244 nan 8.370 nan 0.000 0.481 67 F N 0.176 120.060 119.950 -0.110 0.000 2.293 67 F HA 0.105 4.617 4.527 -0.025 0.000 0.297 67 F C 1.603 177.338 175.800 -0.109 0.000 1.089 67 F CA 0.896 58.867 58.000 -0.048 0.000 1.377 67 F CB -0.020 38.927 39.000 -0.088 0.000 1.051 67 F HN -0.034 nan 8.300 nan 0.000 0.511 68 L N 0.301 121.299 121.223 -0.375 0.000 2.127 68 L HA 0.057 4.385 4.340 -0.020 0.000 0.203 68 L C 1.055 177.748 176.870 -0.296 0.000 1.080 68 L CA 0.396 54.979 54.840 -0.428 0.000 0.768 68 L CB -0.485 41.258 42.059 -0.526 0.000 0.924 68 L HN 0.067 nan 8.230 nan 0.000 0.444 69 I N -3.091 117.289 120.570 -0.316 0.000 2.577 69 I HA 0.152 4.310 4.170 -0.020 0.000 0.300 69 I C 1.472 177.298 176.117 -0.485 0.000 0.990 69 I CA -0.332 60.757 61.300 -0.352 0.000 1.283 69 I CB 1.475 39.266 38.000 -0.349 0.000 1.411 69 I HN 0.031 nan 8.210 nan 0.000 0.515 70 T N 0.318 114.494 114.554 -0.630 0.000 2.985 70 T HA -0.004 4.334 4.350 -0.020 0.000 0.266 70 T C 0.968 175.230 174.700 -0.729 0.000 1.076 70 T CA 0.341 61.826 62.100 -1.026 0.000 1.135 70 T CB -0.433 67.941 68.868 -0.824 0.000 0.890 70 T HN 0.677 nan 8.240 nan 0.000 0.480 71 N N 2.145 120.560 118.700 -0.476 0.000 2.445 71 N HA 0.169 4.897 4.740 -0.020 0.000 0.264 71 N C -1.011 174.401 175.510 -0.163 0.000 1.227 71 N CA -0.362 52.504 53.050 -0.307 0.000 0.963 71 N CB 1.123 39.441 38.487 -0.282 0.000 1.188 71 N HN 0.220 nan 8.380 nan 0.000 0.491 72 D N 1.276 121.636 120.400 -0.068 0.000 2.435 72 D HA 0.033 4.661 4.640 -0.020 0.000 0.230 72 D C 0.423 176.779 176.300 0.093 0.000 1.215 72 D CA -0.094 53.916 54.000 0.017 0.000 0.947 72 D CB -0.603 40.208 40.800 0.018 0.000 1.048 72 D HN 0.355 nan 8.370 nan 0.000 0.512 73 F N 2.592 122.514 119.950 -0.045 0.000 2.569 73 F HA -0.011 4.506 4.527 -0.017 0.000 0.295 73 F C 2.367 178.179 175.800 0.020 0.000 1.115 73 F CA 0.787 58.778 58.000 -0.017 0.000 1.450 73 F CB -0.038 38.946 39.000 -0.027 0.000 1.107 73 F HN 0.404 nan 8.300 nan 0.000 0.563 74 S N -0.552 115.211 115.700 0.106 0.000 2.419 74 S HA -0.178 4.280 4.470 -0.020 0.000 0.235 74 S C 2.012 176.584 174.600 -0.046 0.000 1.019 74 S CA 1.706 59.929 58.200 0.039 0.000 0.982 74 S CB -0.833 62.423 63.200 0.093 0.000 0.789 74 S HN 0.457 nan 8.310 nan 0.000 0.490 75 S N 0.356 116.023 115.700 -0.054 0.000 2.503 75 S HA 0.361 4.819 4.470 -0.020 0.000 0.215 75 S C 0.657 175.194 174.600 -0.105 0.000 1.003 75 S CA -0.513 57.653 58.200 -0.056 0.000 0.910 75 S CB -0.604 62.586 63.200 -0.017 0.000 0.790 75 S HN 0.483 nan 8.310 nan 0.000 0.514 76 L N 3.845 124.951 121.223 -0.196 0.000 2.540 76 L HA 0.238 4.566 4.340 -0.020 0.000 0.276 76 L C -1.997 174.753 176.870 -0.199 0.000 1.212 76 L CA -1.102 53.608 54.840 -0.217 0.000 0.893 76 L CB 0.305 42.147 42.059 -0.362 0.000 1.138 76 L HN 0.216 nan 8.230 nan 0.000 0.491 77 P HA 0.196 nan 4.420 nan 0.000 0.283 77 P C -1.231 176.025 177.300 -0.073 0.000 1.271 77 P CA -0.832 62.219 63.100 -0.081 0.000 0.841 77 P CB 1.046 32.714 31.700 -0.053 0.000 1.122 78 D N 0.264 120.631 120.400 -0.054 0.000 2.548 78 D HA 0.147 4.775 4.640 -0.020 0.000 0.231 78 D C 1.609 177.824 176.300 -0.142 0.000 1.142 78 D CA 1.874 55.849 54.000 -0.043 0.000 0.866 78 D CB -0.417 40.364 40.800 -0.030 0.000 1.190 78 D HN 0.751 nan 8.370 nan 0.000 0.469 79 G N 0.340 108.967 108.800 -0.288 0.000 2.155 79 G HA2 -0.318 3.630 3.960 -0.020 0.000 0.257 79 G HA3 -0.318 3.630 3.960 -0.020 0.000 0.257 79 G C 0.380 174.940 174.900 -0.566 0.000 0.983 79 G CA 0.762 45.309 45.100 -0.922 0.000 0.676 79 G HN 0.538 nan 8.290 nan 0.000 0.528 80 K N 0.392 120.760 120.400 -0.054 0.000 2.207 80 K HA 0.860 5.168 4.320 -0.020 0.000 0.255 80 K C 0.179 176.968 176.600 0.314 0.000 0.941 80 K CA 0.137 56.488 56.287 0.107 0.000 0.825 80 K CB 1.525 34.045 32.500 0.033 0.000 1.119 80 K HN 0.749 nan 8.250 nan 0.000 0.430 81 A N 3.598 126.565 122.820 0.246 0.000 2.346 81 A HA 0.844 5.152 4.320 -0.020 0.000 0.313 81 A C -1.223 176.494 177.584 0.221 0.000 1.140 81 A CA -0.803 51.287 52.037 0.088 0.000 0.826 81 A CB 0.771 19.567 19.000 -0.341 0.000 1.332 81 A HN 0.758 nan 8.150 nan 0.000 0.457 82 I N -0.036 120.644 120.570 0.183 0.000 2.649 82 I HA 0.378 4.536 4.170 -0.020 0.000 0.289 82 I C -1.855 174.349 176.117 0.146 0.000 1.222 82 I CA -0.653 60.754 61.300 0.178 0.000 1.046 82 I CB 1.594 39.675 38.000 0.136 0.000 1.272 82 I HN 0.783 nan 8.210 nan 0.000 0.425 83 Y N 7.529 127.805 120.300 -0.039 0.000 2.319 83 Y HA 0.643 5.182 4.550 -0.019 0.000 0.328 83 Y C -0.141 175.612 175.900 -0.246 0.000 1.133 83 Y CA 0.348 58.390 58.100 -0.096 0.000 1.265 83 Y CB 1.080 39.466 38.460 -0.124 0.000 1.218 83 Y HN 0.609 nan 8.280 nan 0.000 0.508 84 S N 3.968 119.137 115.700 -0.885 0.000 2.700 84 S HA 0.763 5.221 4.470 -0.020 0.000 0.274 84 S C -2.170 171.949 174.600 -0.801 0.000 1.178 84 S CA -0.616 57.075 58.200 -0.849 0.000 0.824 84 S CB 0.848 63.754 63.200 -0.489 0.000 1.166 84 S HN 0.652 nan 8.310 nan 0.000 0.487 85 V N 2.015 121.565 119.914 -0.607 0.000 3.001 85 V HA 0.671 4.779 4.120 -0.020 0.000 0.314 85 V C -0.870 175.005 176.094 -0.365 0.000 1.099 85 V CA -0.703 61.332 62.300 -0.442 0.000 0.989 85 V CB 2.102 33.679 31.823 -0.409 0.000 1.040 85 V HN 0.916 nan 8.190 nan 0.000 0.434 86 M N 3.146 122.572 119.600 -0.291 0.000 2.253 86 M HA 0.500 4.968 4.480 -0.020 0.000 0.314 86 M C -1.333 174.815 176.300 -0.254 0.000 1.019 86 M CA -0.206 54.942 55.300 -0.253 0.000 0.932 86 M CB 1.498 33.967 32.600 -0.217 0.000 1.606 86 M HN 0.652 nan 8.290 nan 0.000 0.430 87 C N 2.595 121.778 119.300 -0.195 0.000 2.470 87 C HA 0.614 5.062 4.460 -0.020 0.000 0.341 87 C C 0.204 175.069 174.990 -0.208 0.000 1.190 87 C CA -0.943 57.964 59.018 -0.185 0.000 1.904 87 C CB 1.520 29.212 27.740 -0.081 0.000 2.354 87 C HN 0.916 nan 8.230 nan 0.000 0.509 88 N N 0.994 119.534 118.700 -0.265 0.000 2.476 88 N HA 0.171 4.899 4.740 -0.020 0.000 0.287 88 N C 0.668 176.180 175.510 0.004 0.000 1.262 88 N CA -0.417 52.491 53.050 -0.238 0.000 0.980 88 N CB 0.196 38.490 38.487 -0.321 0.000 1.163 88 N HN 0.536 nan 8.380 nan 0.000 0.592 89 E N -0.582 119.690 120.200 0.120 0.000 2.219 89 E HA -0.153 4.185 4.350 -0.020 0.000 0.198 89 E C 0.073 176.688 176.600 0.025 0.000 0.998 89 E CA 1.031 57.483 56.400 0.086 0.000 0.818 89 E CB -0.377 29.398 29.700 0.124 0.000 0.741 89 E HN 0.523 nan 8.360 nan 0.000 0.477 90 N N -0.520 118.186 118.700 0.010 0.000 2.276 90 N HA 0.067 4.796 4.740 -0.020 0.000 0.212 90 N C 0.925 176.429 175.510 -0.010 0.000 1.127 90 N CA 0.717 53.768 53.050 0.002 0.000 0.834 90 N CB 1.155 39.644 38.487 0.003 0.000 1.014 90 N HN 0.243 nan 8.380 nan 0.000 0.491 91 G N -0.076 108.710 108.800 -0.023 0.000 2.184 91 G HA2 -0.248 3.700 3.960 -0.020 0.000 0.264 91 G HA3 -0.248 3.700 3.960 -0.020 0.000 0.264 91 G C 0.568 175.426 174.900 -0.070 0.000 0.975 91 G CA 0.166 45.247 45.100 -0.032 0.000 0.642 91 G HN 0.576 nan 8.290 nan 0.000 0.536 92 G N -0.464 108.292 108.800 -0.074 0.000 2.594 92 G HA2 0.503 4.452 3.960 -0.020 0.000 0.243 92 G HA3 0.503 4.452 3.960 -0.020 0.000 0.243 92 G C 0.200 175.033 174.900 -0.112 0.000 1.229 92 G CA -0.442 44.608 45.100 -0.083 0.000 0.843 92 G HN 0.676 nan 8.290 nan 0.000 0.578 93 I N 1.849 122.375 120.570 -0.072 0.000 2.301 93 I HA 0.134 4.292 4.170 -0.020 0.000 0.292 93 I C 1.102 177.246 176.117 0.045 0.000 1.046 93 I CA -0.295 60.982 61.300 -0.038 0.000 1.282 93 I CB 1.301 39.316 38.000 0.025 0.000 1.409 93 I HN 0.466 nan 8.210 nan 0.000 0.484 94 I N 3.729 124.192 120.570 -0.178 0.000 2.286 94 I HA -0.069 4.089 4.170 -0.020 0.000 0.245 94 I C 0.555 176.371 176.117 -0.501 0.000 1.104 94 I CA 1.317 62.428 61.300 -0.315 0.000 1.397 94 I CB -0.005 37.634 38.000 -0.602 0.000 1.072 94 I HN 0.659 nan 8.210 nan 0.000 0.417 95 D N -0.814 119.309 120.400 -0.462 0.000 2.755 95 D HA 0.124 4.752 4.640 -0.020 0.000 0.277 95 D C -2.039 174.096 176.300 -0.275 0.000 1.261 95 D CA -0.559 53.026 54.000 -0.692 0.000 0.759 95 D CB 1.354 41.801 40.800 -0.589 0.000 1.279 95 D HN 0.057 nan 8.370 nan 0.000 0.420 96 D N 0.780 121.083 120.400 -0.161 0.000 2.340 96 D HA 0.719 5.347 4.640 -0.020 0.000 0.240 96 D C 0.006 176.247 176.300 -0.098 0.000 1.001 96 D CA -0.540 53.392 54.000 -0.113 0.000 0.888 96 D CB 1.814 42.656 40.800 0.071 0.000 1.310 96 D HN 0.587 nan 8.370 nan 0.000 0.474 97 L N -3.063 118.091 121.223 -0.115 0.000 3.042 97 L HA 0.762 5.090 4.340 -0.020 0.000 0.282 97 L C -1.801 175.069 176.870 -0.000 0.000 1.032 97 L CA -1.111 53.689 54.840 -0.066 0.000 1.001 97 L CB 1.526 43.503 42.059 -0.137 0.000 1.587 97 L HN 0.216 nan 8.230 nan 0.000 0.368 98 V N 1.127 121.020 119.914 -0.035 0.000 2.577 98 V HA 0.621 4.729 4.120 -0.020 0.000 0.303 98 V C -0.507 175.518 176.094 -0.115 0.000 1.042 98 V CA -0.482 61.782 62.300 -0.060 0.000 0.872 98 V CB 1.885 33.638 31.823 -0.118 0.000 0.998 98 V HN 0.523 nan 8.190 nan 0.000 0.423 99 V N 4.894 124.718 119.914 -0.150 0.000 2.459 99 V HA 0.518 4.626 4.120 -0.020 0.000 0.295 99 V C -1.075 175.017 176.094 -0.004 0.000 1.029 99 V CA -0.817 61.436 62.300 -0.077 0.000 0.874 99 V CB 1.703 33.349 31.823 -0.295 0.000 0.985 99 V HN 0.759 nan 8.190 nan 0.000 0.438 100 Y N 2.876 123.216 120.300 0.066 0.000 2.331 100 Y HA 0.456 4.993 4.550 -0.021 0.000 0.338 100 Y C 0.598 176.721 175.900 0.372 0.000 0.992 100 Y CA -0.770 57.390 58.100 0.099 0.000 1.121 100 Y CB 1.490 39.683 38.460 -0.445 0.000 1.184 100 Y HN 0.358 nan 8.280 nan 0.000 0.469 101 K N 4.157 124.939 120.400 0.637 0.000 2.184 101 K HA 0.194 4.502 4.320 -0.020 0.000 0.259 101 K C 0.274 177.170 176.600 0.493 0.000 1.119 101 K CA 0.105 56.660 56.287 0.447 0.000 0.991 101 K CB 0.320 32.811 32.500 -0.015 0.000 1.522 101 K HN 0.708 nan 8.250 nan 0.000 0.405 102 V N 1.492 121.696 119.914 0.483 0.000 2.323 102 V HA -0.112 3.996 4.120 -0.020 0.000 0.244 102 V C 1.011 177.251 176.094 0.243 0.000 1.041 102 V CA 1.592 64.165 62.300 0.456 0.000 1.025 102 V CB -0.361 31.651 31.823 0.316 0.000 0.656 102 V HN 0.859 nan 8.190 nan 0.000 0.451 103 S N -2.999 112.816 115.700 0.192 0.000 2.636 103 S HA 0.397 4.855 4.470 -0.020 0.000 0.268 103 S C -2.751 171.920 174.600 0.119 0.000 1.159 103 S CA -0.715 57.557 58.200 0.120 0.000 0.815 103 S CB 1.131 64.392 63.200 0.102 0.000 1.130 103 S HN -0.027 nan 8.310 nan 0.000 0.471 104 P HA 0.024 nan 4.420 nan 0.000 0.219 104 P C 0.040 177.411 177.300 0.119 0.000 1.146 104 P CA 1.373 64.528 63.100 0.091 0.000 0.808 104 P CB -0.117 31.621 31.700 0.064 0.000 0.779 105 D N -1.769 118.697 120.400 0.110 0.000 2.349 105 D HA 0.065 4.693 4.640 -0.020 0.000 0.214 105 D C 0.342 176.716 176.300 0.125 0.000 1.063 105 D CA 0.303 54.368 54.000 0.107 0.000 0.847 105 D CB 0.290 41.138 40.800 0.080 0.000 0.933 105 D HN 0.232 nan 8.370 nan 0.000 0.513 106 E N 0.208 120.501 120.200 0.155 0.000 2.321 106 E HA 0.621 4.959 4.350 -0.020 0.000 0.281 106 E C -1.813 174.922 176.600 0.225 0.000 0.910 106 E CA -0.844 55.656 56.400 0.166 0.000 0.770 106 E CB 1.552 31.331 29.700 0.132 0.000 1.225 106 E HN -0.033 nan 8.360 nan 0.000 0.417 107 A N 4.163 127.116 122.820 0.223 0.000 2.515 107 A HA 0.799 5.107 4.320 -0.020 0.000 0.296 107 A C -1.632 176.049 177.584 0.161 0.000 1.094 107 A CA -0.704 51.489 52.037 0.261 0.000 0.718 107 A CB 1.296 20.466 19.000 0.283 0.000 1.307 107 A HN 0.547 nan 8.150 nan 0.000 0.408 108 L N 1.271 122.582 121.223 0.147 0.000 2.381 108 L HA 0.571 4.899 4.340 -0.020 0.000 0.274 108 L C -0.698 176.247 176.870 0.126 0.000 0.988 108 L CA -0.134 54.741 54.840 0.059 0.000 0.824 108 L CB 1.938 43.898 42.059 -0.166 0.000 1.263 108 L HN 0.749 nan 8.230 nan 0.000 0.410 109 M N 3.864 123.505 119.600 0.067 0.000 2.294 109 M HA 0.529 4.997 4.480 -0.020 0.000 0.335 109 M C -0.993 175.229 176.300 -0.130 0.000 1.079 109 M CA -0.757 54.551 55.300 0.014 0.000 0.982 109 M CB 2.374 35.017 32.600 0.071 0.000 1.651 109 M HN 0.163 nan 8.290 nan 0.000 0.437 110 V N 4.410 124.262 119.914 -0.104 0.000 2.378 110 V HA 0.609 4.717 4.120 -0.020 0.000 0.288 110 V C -0.159 175.788 176.094 -0.246 0.000 1.016 110 V CA -0.710 61.471 62.300 -0.199 0.000 0.840 110 V CB 1.579 33.374 31.823 -0.046 0.000 0.994 110 V HN 0.753 nan 8.190 nan 0.000 0.431 111 V N 2.373 122.062 119.914 -0.375 0.000 3.158 111 V HA 0.696 4.804 4.120 -0.020 0.000 0.315 111 V C -0.029 175.902 176.094 -0.272 0.000 1.148 111 V CA -1.194 60.925 62.300 -0.302 0.000 1.042 111 V CB 2.125 33.761 31.823 -0.312 0.000 1.101 111 V HN 0.665 nan 8.190 nan 0.000 0.448 112 N N 0.756 119.334 118.700 -0.203 0.000 2.518 112 N HA 0.294 5.022 4.740 -0.020 0.000 0.266 112 N C 1.252 176.696 175.510 -0.109 0.000 1.196 112 N CA 0.544 53.506 53.050 -0.148 0.000 0.947 112 N CB 1.724 40.174 38.487 -0.062 0.000 1.098 112 N HN 1.015 nan 8.380 nan 0.000 0.450 113 A N 2.883 125.645 122.820 -0.097 0.000 1.884 113 A HA -0.232 4.076 4.320 -0.020 0.000 0.219 113 A C 2.014 179.670 177.584 0.121 0.000 1.197 113 A CA 2.415 54.459 52.037 0.011 0.000 0.637 113 A CB -0.939 18.107 19.000 0.076 0.000 0.827 113 A HN 0.763 nan 8.150 nan 0.000 0.450 114 A N -0.855 122.009 122.820 0.072 0.000 2.178 114 A HA -0.096 4.213 4.320 -0.020 0.000 0.218 114 A C 1.488 179.105 177.584 0.055 0.000 1.157 114 A CA 1.484 53.555 52.037 0.057 0.000 0.689 114 A CB -0.408 18.590 19.000 -0.003 0.000 0.787 114 A HN 0.570 nan 8.150 nan 0.000 0.465 115 N N -0.651 118.065 118.700 0.026 0.000 2.203 115 N HA 0.201 4.929 4.740 -0.020 0.000 0.207 115 N C 1.181 176.751 175.510 0.100 0.000 1.130 115 N CA -0.003 53.051 53.050 0.008 0.000 0.861 115 N CB 0.075 38.477 38.487 -0.142 0.000 1.005 115 N HN 0.486 nan 8.380 nan 0.000 0.507 116 I N 1.447 122.103 120.570 0.142 0.000 2.087 116 I HA -0.339 3.820 4.170 -0.020 0.000 0.240 116 I C 2.520 178.856 176.117 0.365 0.000 1.054 116 I CA 1.601 63.071 61.300 0.284 0.000 1.311 116 I CB -0.126 38.012 38.000 0.229 0.000 1.024 116 I HN 0.242 nan 8.210 nan 0.000 0.402 117 E N 1.455 121.795 120.200 0.233 0.000 2.031 117 E HA -0.305 4.033 4.350 -0.020 0.000 0.193 117 E C 2.297 179.018 176.600 0.203 0.000 0.994 117 E CA 1.636 58.162 56.400 0.209 0.000 0.800 117 E CB -0.075 29.707 29.700 0.137 0.000 0.752 117 E HN 0.307 nan 8.360 nan 0.000 0.447 118 K N 0.139 120.630 120.400 0.152 0.000 2.032 118 K HA -0.210 4.099 4.320 -0.020 0.000 0.209 118 K C 1.724 178.430 176.600 0.177 0.000 1.048 118 K CA 2.042 58.405 56.287 0.127 0.000 0.927 118 K CB -0.062 32.473 32.500 0.059 0.000 0.712 118 K HN 0.115 nan 8.250 nan 0.000 0.441 119 D N 0.054 120.579 120.400 0.209 0.000 2.084 119 D HA -0.161 4.467 4.640 -0.020 0.000 0.194 119 D C 1.632 178.109 176.300 0.295 0.000 0.990 119 D CA 0.920 55.095 54.000 0.293 0.000 0.826 119 D CB -0.401 40.646 40.800 0.411 0.000 0.971 119 D HN 0.159 nan 8.370 nan 0.000 0.453 120 F N 1.704 121.646 119.950 -0.013 0.000 2.126 120 F HA -0.149 4.370 4.527 -0.014 0.000 0.299 120 F C 1.872 177.588 175.800 -0.140 0.000 1.096 120 F CA 1.394 59.137 58.000 -0.428 0.000 1.255 120 F CB -0.542 38.145 39.000 -0.521 0.000 0.997 120 F HN -0.048 nan 8.300 nan 0.000 0.479 121 N N -0.821 117.871 118.700 -0.013 0.000 2.120 121 N HA -0.264 4.464 4.740 -0.020 0.000 0.188 121 N C 1.992 177.505 175.510 0.004 0.000 1.024 121 N CA 1.163 54.178 53.050 -0.058 0.000 0.852 121 N CB -0.595 37.932 38.487 0.066 0.000 1.003 121 N HN 0.501 nan 8.380 nan 0.000 0.424 122 W N 2.197 123.474 121.300 -0.038 0.000 2.379 122 W HA -0.083 4.563 4.660 -0.024 0.000 0.307 122 W C 1.570 178.171 176.519 0.138 0.000 1.200 122 W CA 0.960 58.344 57.345 0.065 0.000 1.297 122 W CB -0.268 29.231 29.460 0.065 0.000 1.140 122 W HN 0.016 nan 8.180 nan 0.000 0.507 123 I N 1.053 121.676 120.570 0.088 0.000 2.142 123 I HA -0.342 3.816 4.170 -0.020 0.000 0.240 123 I C 2.607 178.715 176.117 -0.015 0.000 1.078 123 I CA 1.525 62.835 61.300 0.017 0.000 1.343 123 I CB -0.712 37.311 38.000 0.038 0.000 1.046 123 I HN -0.142 nan 8.210 nan 0.000 0.405 124 K N 0.666 120.886 120.400 -0.301 0.000 2.097 124 K HA -0.149 4.159 4.320 -0.020 0.000 0.206 124 K C 1.968 178.419 176.600 -0.248 0.000 1.049 124 K CA 1.778 57.852 56.287 -0.354 0.000 0.933 124 K CB -0.184 31.944 32.500 -0.621 0.000 0.717 124 K HN 0.375 nan 8.250 nan 0.000 0.442 125 S N 0.061 115.587 115.700 -0.290 0.000 2.720 125 S HA -0.043 4.415 4.470 -0.020 0.000 0.222 125 S C 0.724 174.962 174.600 -0.603 0.000 0.958 125 S CA 0.298 58.263 58.200 -0.392 0.000 0.943 125 S CB -0.183 62.769 63.200 -0.413 0.000 0.779 125 S HN 0.270 nan 8.310 nan 0.000 0.526 126 H N 0.358 119.346 119.070 -0.137 0.000 3.052 126 H HA 0.283 4.836 4.556 -0.006 0.000 0.257 126 H C 1.483 176.996 175.328 0.307 0.000 1.193 126 H CA 0.634 56.700 56.048 0.030 0.000 1.072 126 H CB 0.652 30.353 29.762 -0.103 0.000 1.685 126 H HN 0.639 nan 8.280 nan 0.000 0.630 127 S N 0.061 115.839 115.700 0.130 0.000 2.478 127 S HA -0.067 4.391 4.470 -0.020 0.000 0.222 127 S C 1.955 176.545 174.600 -0.018 0.000 1.008 127 S CA 0.269 58.374 58.200 -0.159 0.000 0.928 127 S CB 0.581 63.529 63.200 -0.421 0.000 0.781 127 S HN 0.246 nan 8.310 nan 0.000 0.518 128 K N 2.155 122.546 120.400 -0.015 0.000 2.044 128 K HA -0.262 4.047 4.320 -0.020 0.000 0.224 128 K C 0.557 177.111 176.600 -0.077 0.000 1.056 128 K CA 2.332 58.588 56.287 -0.053 0.000 0.962 128 K CB -0.549 31.914 32.500 -0.061 0.000 0.730 128 K HN 0.434 nan 8.250 nan 0.000 0.453 129 N N -0.481 118.156 118.700 -0.106 0.000 2.375 129 N HA 0.151 4.879 4.740 -0.020 0.000 0.220 129 N C -1.222 173.893 175.510 -0.659 0.000 1.170 129 N CA 0.220 53.058 53.050 -0.353 0.000 0.833 129 N CB 0.168 38.378 38.487 -0.461 0.000 1.069 129 N HN 0.047 nan 8.380 nan 0.000 0.479 130 F N -0.837 119.021 119.950 -0.155 0.000 2.565 130 F HA 0.221 4.734 4.527 -0.024 0.000 0.313 130 F C 0.196 175.893 175.800 -0.171 0.000 1.091 130 F CA -1.416 56.493 58.000 -0.151 0.000 0.915 130 F CB 1.349 40.242 39.000 -0.180 0.000 1.208 130 F HN -0.171 nan 8.300 nan 0.000 0.453 131 D N 3.393 123.822 120.400 0.049 0.000 2.551 131 D HA 0.335 4.963 4.640 -0.020 0.000 0.223 131 D C -0.762 175.537 176.300 -0.003 0.000 1.144 131 D CA 0.314 54.315 54.000 0.001 0.000 1.025 131 D CB -0.038 40.766 40.800 0.007 0.000 1.085 131 D HN 0.363 nan 8.370 nan 0.000 0.506 132 V N -0.745 119.125 119.914 -0.073 0.000 3.181 132 V HA 0.673 4.781 4.120 -0.020 0.000 0.308 132 V C -0.777 175.241 176.094 -0.126 0.000 1.214 132 V CA -1.005 61.232 62.300 -0.106 0.000 1.053 132 V CB 2.301 33.985 31.823 -0.231 0.000 1.069 132 V HN 0.107 nan 8.190 nan 0.000 0.441 133 E N 0.699 120.853 120.200 -0.078 0.000 2.241 133 E HA 0.637 4.976 4.350 -0.020 0.000 0.263 133 E C -1.630 174.962 176.600 -0.014 0.000 0.882 133 E CA -0.627 55.742 56.400 -0.052 0.000 0.769 133 E CB 2.554 32.247 29.700 -0.012 0.000 1.185 133 E HN 0.631 nan 8.360 nan 0.000 0.415 134 V N 2.523 122.426 119.914 -0.020 0.000 2.435 134 V HA 0.470 4.578 4.120 -0.020 0.000 0.290 134 V C -0.122 176.092 176.094 0.199 0.000 1.030 134 V CA -0.453 61.895 62.300 0.078 0.000 0.881 134 V CB 1.424 33.252 31.823 0.008 0.000 0.983 134 V HN 0.763 nan 8.190 nan 0.000 0.445 135 S N 2.881 118.744 115.700 0.271 0.000 2.564 135 S HA 0.492 4.950 4.470 -0.020 0.000 0.274 135 S C -0.908 173.754 174.600 0.103 0.000 1.124 135 S CA -0.928 57.423 58.200 0.251 0.000 0.869 135 S CB 1.565 64.839 63.200 0.124 0.000 1.105 135 S HN 0.737 nan 8.310 nan 0.000 0.472 136 N N 1.227 119.760 118.700 -0.278 0.000 2.419 136 N HA 0.416 5.144 4.740 -0.020 0.000 0.264 136 N C 0.608 176.063 175.510 -0.092 0.000 1.031 136 N CA -0.738 52.109 53.050 -0.338 0.000 0.951 136 N CB 0.504 38.434 38.487 -0.930 0.000 1.101 136 N HN 0.784 nan 8.380 nan 0.000 0.488 137 I N 0.682 121.259 120.570 0.012 0.000 3.974 137 I HA 0.233 4.392 4.170 -0.020 0.000 0.334 137 I C 0.891 177.002 176.117 -0.010 0.000 1.437 137 I CA -0.383 60.915 61.300 -0.004 0.000 1.113 137 I CB 0.525 38.526 38.000 0.002 0.000 1.063 137 I HN 0.299 nan 8.210 nan 0.000 0.400 138 S N 1.780 117.476 115.700 -0.006 0.000 2.374 138 S HA -0.256 4.202 4.470 -0.020 0.000 0.227 138 S C 1.572 176.197 174.600 0.041 0.000 1.037 138 S CA 2.348 60.549 58.200 0.002 0.000 1.024 138 S CB -0.453 62.763 63.200 0.027 0.000 0.861 138 S HN 0.618 nan 8.310 nan 0.000 0.456 139 D N 0.871 121.295 120.400 0.041 0.000 2.271 139 D HA -0.098 4.530 4.640 -0.020 0.000 0.207 139 D C 1.554 177.882 176.300 0.047 0.000 0.983 139 D CA 1.549 55.582 54.000 0.055 0.000 0.878 139 D CB -0.037 40.777 40.800 0.024 0.000 0.920 139 D HN 0.582 nan 8.370 nan 0.000 0.479 140 T N -4.330 110.240 114.554 0.027 0.000 3.231 140 T HA 0.283 4.621 4.350 -0.020 0.000 0.292 140 T C 0.115 174.821 174.700 0.011 0.000 1.001 140 T CA -0.597 61.516 62.100 0.021 0.000 0.920 140 T CB 0.437 69.312 68.868 0.012 0.000 1.140 140 T HN -0.205 nan 8.240 nan 0.000 0.525 141 T N 2.204 116.762 114.554 0.006 0.000 2.841 141 T HA 0.799 5.137 4.350 -0.020 0.000 0.283 141 T C -0.421 174.270 174.700 -0.014 0.000 1.000 141 T CA -0.575 61.515 62.100 -0.016 0.000 0.977 141 T CB 1.706 70.546 68.868 -0.047 0.000 0.979 141 T HN 0.513 nan 8.240 nan 0.000 0.446 142 A N 2.431 125.245 122.820 -0.011 0.000 2.354 142 A HA 0.942 5.250 4.320 -0.020 0.000 0.321 142 A C -1.439 176.142 177.584 -0.005 0.000 1.125 142 A CA -0.703 51.336 52.037 0.002 0.000 0.799 142 A CB 1.222 20.240 19.000 0.030 0.000 1.293 142 A HN 0.670 nan 8.150 nan 0.000 0.452 143 L N 1.191 122.424 121.223 0.017 0.000 2.464 143 L HA 0.717 5.045 4.340 -0.020 0.000 0.266 143 L C -1.464 175.477 176.870 0.118 0.000 0.965 143 L CA -0.108 54.750 54.840 0.029 0.000 0.833 143 L CB 1.575 43.613 42.059 -0.034 0.000 1.296 143 L HN 0.626 nan 8.230 nan 0.000 0.405 144 I N 4.045 124.711 120.570 0.161 0.000 2.498 144 I HA 0.716 4.874 4.170 -0.020 0.000 0.290 144 I C -0.323 175.966 176.117 0.286 0.000 1.032 144 I CA -0.829 60.634 61.300 0.271 0.000 1.073 144 I CB 2.138 40.319 38.000 0.302 0.000 1.251 144 I HN 0.766 nan 8.210 nan 0.000 0.426 145 A N 6.044 129.085 122.820 0.368 0.000 2.260 145 A HA 0.635 4.943 4.320 -0.020 0.000 0.314 145 A C -1.206 176.690 177.584 0.519 0.000 1.257 145 A CA -0.224 52.041 52.037 0.379 0.000 0.871 145 A CB 0.388 19.562 19.000 0.289 0.000 1.166 145 A HN 0.546 nan 8.150 nan 0.000 0.522 146 F N 3.187 123.304 119.950 0.277 0.000 2.359 146 F HA 0.380 4.895 4.527 -0.020 0.000 0.369 146 F C -0.115 175.847 175.800 0.271 0.000 1.084 146 F CA -0.317 57.825 58.000 0.236 0.000 1.096 146 F CB 1.117 40.225 39.000 0.180 0.000 1.335 146 F HN 0.560 nan 8.300 nan 0.000 0.457 147 Q N 3.489 123.366 119.800 0.129 0.000 2.342 147 Q HA 0.824 5.152 4.340 -0.020 0.000 0.267 147 Q C -0.198 175.801 176.000 -0.002 0.000 1.038 147 Q CA -0.921 54.958 55.803 0.126 0.000 0.832 147 Q CB 2.299 31.177 28.738 0.232 0.000 1.323 147 Q HN 0.879 nan 8.270 nan 0.000 0.448 148 G N 1.677 110.494 108.800 0.027 0.000 2.337 148 G HA2 0.049 3.997 3.960 -0.020 0.000 0.310 148 G HA3 0.049 3.997 3.960 -0.020 0.000 0.310 148 G C -2.602 172.311 174.900 0.022 0.000 1.534 148 G CA -0.746 44.353 45.100 -0.002 0.000 0.982 148 G HN 0.295 nan 8.290 nan 0.000 0.672 149 P HA -0.039 nan 4.420 nan 0.000 0.222 149 P C 0.866 178.190 177.300 0.041 0.000 1.147 149 P CA 1.111 64.230 63.100 0.032 0.000 0.790 149 P CB 0.229 31.945 31.700 0.026 0.000 0.780 150 K N -0.870 119.544 120.400 0.023 0.000 2.373 150 K HA 0.319 4.627 4.320 -0.020 0.000 0.202 150 K C 1.893 178.534 176.600 0.067 0.000 1.025 150 K CA 0.068 56.376 56.287 0.036 0.000 1.115 150 K CB 0.170 32.675 32.500 0.008 0.000 0.858 150 K HN -0.057 nan 8.250 nan 0.000 0.525 151 A N 1.835 124.703 122.820 0.080 0.000 1.873 151 A HA -0.298 4.010 4.320 -0.020 0.000 0.218 151 A C 2.218 180.022 177.584 0.367 0.000 1.193 151 A CA 1.716 53.861 52.037 0.180 0.000 0.629 151 A CB -0.469 18.680 19.000 0.248 0.000 0.826 151 A HN 0.393 nan 8.150 nan 0.000 0.447 152 Q N -0.018 120.003 119.800 0.369 0.000 1.993 152 Q HA -0.263 4.065 4.340 -0.020 0.000 0.202 152 Q C 2.097 178.176 176.000 0.132 0.000 0.984 152 Q CA 2.180 58.154 55.803 0.285 0.000 0.837 152 Q CB -0.350 28.603 28.738 0.358 0.000 0.902 152 Q HN 0.856 nan 8.270 nan 0.000 0.423 153 E N -0.993 119.282 120.200 0.125 0.000 2.267 153 E HA -0.171 4.167 4.350 -0.020 0.000 0.197 153 E C 1.434 178.079 176.600 0.075 0.000 0.998 153 E CA 1.601 58.048 56.400 0.078 0.000 0.830 153 E CB -0.106 29.633 29.700 0.065 0.000 0.751 153 E HN 0.296 nan 8.360 nan 0.000 0.491 154 T N 1.082 115.714 114.554 0.129 0.000 2.901 154 T HA -0.014 4.324 4.350 -0.020 0.000 0.252 154 T C 1.684 176.453 174.700 0.115 0.000 1.035 154 T CA 0.714 62.906 62.100 0.154 0.000 1.142 154 T CB -0.162 68.859 68.868 0.256 0.000 0.869 154 T HN 0.105 nan 8.240 nan 0.000 0.442 155 L N 1.688 122.991 121.223 0.132 0.000 2.093 155 L HA 0.005 4.333 4.340 -0.020 0.000 0.208 155 L C 2.485 179.259 176.870 -0.161 0.000 1.085 155 L CA 1.795 56.549 54.840 -0.143 0.000 0.755 155 L CB -0.919 41.004 42.059 -0.226 0.000 0.904 155 L HN 0.088 nan 8.230 nan 0.000 0.435 156 Q N 1.109 120.841 119.800 -0.112 0.000 2.142 156 Q HA -0.317 4.011 4.340 -0.020 0.000 0.213 156 Q C 1.969 177.920 176.000 -0.081 0.000 1.004 156 Q CA 2.639 58.380 55.803 -0.102 0.000 0.883 156 Q CB -0.575 28.133 28.738 -0.051 0.000 0.939 156 Q HN 0.802 nan 8.270 nan 0.000 0.413 157 E N -0.883 119.281 120.200 -0.060 0.000 2.510 157 E HA -0.140 4.198 4.350 -0.020 0.000 0.202 157 E C 1.102 177.664 176.600 -0.064 0.000 1.072 157 E CA 0.784 57.154 56.400 -0.050 0.000 0.883 157 E CB -0.140 29.540 29.700 -0.034 0.000 0.818 157 E HN 0.485 nan 8.360 nan 0.000 0.548 158 L N 0.821 121.988 121.223 -0.093 0.000 2.766 158 L HA 0.260 4.588 4.340 -0.020 0.000 0.242 158 L C -0.102 176.710 176.870 -0.096 0.000 1.136 158 L CA -0.294 54.488 54.840 -0.097 0.000 0.933 158 L CB 1.307 43.287 42.059 -0.131 0.000 1.241 158 L HN -0.026 nan 8.230 nan 0.000 0.522 159 V N -0.104 119.749 119.914 -0.102 0.000 2.459 159 V HA 0.167 4.275 4.120 -0.020 0.000 0.295 159 V C 0.961 177.018 176.094 -0.061 0.000 1.029 159 V CA -0.516 61.729 62.300 -0.092 0.000 0.874 159 V CB 1.906 33.650 31.823 -0.132 0.000 0.985 159 V HN 0.185 nan 8.190 nan 0.000 0.438 160 E N 1.455 121.629 120.200 -0.043 0.000 2.204 160 E HA -0.080 4.258 4.350 -0.020 0.000 0.194 160 E C -0.070 176.518 176.600 -0.021 0.000 0.989 160 E CA 0.768 57.151 56.400 -0.027 0.000 0.824 160 E CB 0.261 29.951 29.700 -0.018 0.000 0.756 160 E HN 0.711 nan 8.360 nan 0.000 0.477 161 D N -0.290 120.097 120.400 -0.021 0.000 2.326 161 D HA 0.222 4.850 4.640 -0.020 0.000 0.251 161 D C 0.082 176.373 176.300 -0.014 0.000 1.023 161 D CA -0.319 53.675 54.000 -0.009 0.000 0.966 161 D CB 1.243 42.045 40.800 0.003 0.000 1.156 161 D HN -0.029 nan 8.370 nan 0.000 0.494 162 G N 0.678 109.479 108.800 0.002 0.000 2.356 162 G HA2 0.205 4.153 3.960 -0.020 0.000 0.273 162 G HA3 0.205 4.153 3.960 -0.020 0.000 0.273 162 G C 1.227 176.141 174.900 0.024 0.000 1.213 162 G CA -0.275 44.830 45.100 0.009 0.000 0.955 162 G HN 0.387 nan 8.290 nan 0.000 0.454 163 L N 1.709 122.936 121.223 0.006 0.000 2.056 163 L HA -0.083 4.245 4.340 -0.020 0.000 0.207 163 L C 2.800 179.772 176.870 0.169 0.000 1.078 163 L CA 1.266 56.129 54.840 0.037 0.000 0.749 163 L CB -0.181 41.804 42.059 -0.123 0.000 0.901 163 L HN 0.612 nan 8.230 nan 0.000 0.433 164 E N 1.147 121.424 120.200 0.127 0.000 2.187 164 E HA -0.273 4.065 4.350 -0.020 0.000 0.199 164 E C 1.757 178.428 176.600 0.119 0.000 1.004 164 E CA 1.592 58.071 56.400 0.132 0.000 0.813 164 E CB -0.062 29.689 29.700 0.085 0.000 0.736 164 E HN 0.481 nan 8.360 nan 0.000 0.468 165 E N -0.511 119.747 120.200 0.097 0.000 2.427 165 E HA 0.030 4.368 4.350 -0.020 0.000 0.196 165 E C 0.035 176.691 176.600 0.094 0.000 1.028 165 E CA 0.047 56.494 56.400 0.078 0.000 0.864 165 E CB 0.045 29.776 29.700 0.051 0.000 0.813 165 E HN 0.355 nan 8.360 nan 0.000 0.514 166 I N 1.964 122.623 120.570 0.149 0.000 2.322 166 I HA 0.163 4.321 4.170 -0.020 0.000 0.292 166 I C 0.402 176.617 176.117 0.164 0.000 1.060 166 I CA -0.704 60.697 61.300 0.168 0.000 1.309 166 I CB 0.770 38.937 38.000 0.277 0.000 1.415 166 I HN -0.052 nan 8.210 nan 0.000 0.492 167 A N 6.340 129.232 122.820 0.120 0.000 2.313 167 A HA 0.200 4.508 4.320 -0.020 0.000 0.261 167 A C -0.436 177.253 177.584 0.176 0.000 1.090 167 A CA -0.248 51.870 52.037 0.134 0.000 0.807 167 A CB 0.163 19.229 19.000 0.109 0.000 1.055 167 A HN 0.605 nan 8.150 nan 0.000 0.492 168 Y N 0.031 120.364 120.300 0.054 0.000 2.810 168 Y HA 0.089 4.627 4.550 -0.019 0.000 0.332 168 Y C 0.017 176.037 175.900 0.200 0.000 1.243 168 Y CA 1.128 59.278 58.100 0.084 0.000 1.537 168 Y CB -0.585 37.931 38.460 0.093 0.000 1.265 168 Y HN 0.628 nan 8.280 nan 0.000 0.572 169 Y N 1.841 121.915 120.300 -0.378 0.000 3.589 169 Y HA -0.268 4.269 4.550 -0.021 0.000 0.218 169 Y C 0.097 175.964 175.900 -0.054 0.000 1.234 169 Y CA 1.061 58.973 58.100 -0.313 0.000 1.576 169 Y CB -1.553 36.643 38.460 -0.440 0.000 1.487 169 Y HN 0.534 nan 8.280 nan 0.000 0.616 170 S N -0.417 115.328 115.700 0.075 0.000 2.599 170 S HA 0.894 5.352 4.470 -0.020 0.000 0.287 170 S C -0.663 174.070 174.600 0.222 0.000 1.105 170 S CA -0.241 58.024 58.200 0.110 0.000 0.899 170 S CB 2.199 65.428 63.200 0.049 0.000 1.100 170 S HN 0.326 nan 8.310 nan 0.000 0.482 171 F N 0.000 120.018 119.950 0.114 0.000 2.715 171 F HA 0.924 5.440 4.527 -0.019 0.000 0.318 171 F C -0.949 174.923 175.800 0.120 0.000 1.141 171 F CA -1.308 56.781 58.000 0.148 0.000 0.950 171 F CB 1.235 40.367 39.000 0.219 0.000 1.374 171 F HN 0.668 nan 8.300 nan 0.000 0.477 172 R N 0.616 121.287 120.500 0.284 0.000 2.644 172 R HA 0.425 4.754 4.340 -0.020 0.000 0.257 172 R C -2.217 174.209 176.300 0.210 0.000 1.082 172 R CA -1.133 55.048 56.100 0.134 0.000 0.927 172 R CB 1.478 31.800 30.300 0.035 0.000 1.258 172 R HN 0.715 nan 8.270 nan 0.000 0.459 173 K N 1.729 122.233 120.400 0.172 0.000 2.368 173 K HA 0.334 4.643 4.320 -0.020 0.000 0.282 173 K C -0.498 176.145 176.600 0.073 0.000 1.035 173 K CA 0.069 56.430 56.287 0.123 0.000 0.973 173 K CB 1.395 33.956 32.500 0.101 0.000 0.957 173 K HN 0.575 nan 8.250 nan 0.000 0.474 174 S N 2.266 117.997 115.700 0.052 0.000 2.672 174 S HA 0.511 4.969 4.470 -0.020 0.000 0.271 174 S C -1.494 173.112 174.600 0.010 0.000 1.171 174 S CA -0.843 57.373 58.200 0.026 0.000 0.817 174 S CB 0.837 64.049 63.200 0.019 0.000 1.150 174 S HN 0.449 nan 8.310 nan 0.000 0.478 175 I N 2.262 122.830 120.570 -0.004 0.000 2.354 175 I HA 0.506 4.664 4.170 -0.020 0.000 0.292 175 I C -1.054 175.044 176.117 -0.031 0.000 0.989 175 I CA -0.720 60.572 61.300 -0.013 0.000 1.188 175 I CB 1.757 39.750 38.000 -0.011 0.000 1.342 175 I HN 0.261 nan 8.210 nan 0.000 0.457 176 V N 5.807 125.699 119.914 -0.036 0.000 2.407 176 V HA 0.461 4.569 4.120 -0.020 0.000 0.291 176 V C 0.677 176.740 176.094 -0.052 0.000 1.018 176 V CA -0.609 61.655 62.300 -0.060 0.000 0.842 176 V CB 1.321 33.100 31.823 -0.073 0.000 0.996 176 V HN 0.990 nan 8.190 nan 0.000 0.426 177 A N 3.930 126.714 122.820 -0.059 0.000 2.783 177 A HA 0.025 4.333 4.320 -0.020 0.000 0.292 177 A C 1.690 179.257 177.584 -0.027 0.000 1.495 177 A CA 1.374 53.383 52.037 -0.046 0.000 0.787 177 A CB -1.546 17.424 19.000 -0.050 0.000 1.017 177 A HN 2.693 nan 8.150 nan 0.000 0.516 178 G N -3.519 105.267 108.800 -0.024 0.000 2.143 178 G HA2 0.128 4.076 3.960 -0.020 0.000 0.249 178 G HA3 0.128 4.076 3.960 -0.020 0.000 0.249 178 G C 0.900 175.794 174.900 -0.008 0.000 0.981 178 G CA 0.973 46.065 45.100 -0.014 0.000 0.665 178 G HN 2.529 nan 8.290 nan 0.000 0.528 179 V N -3.333 116.575 119.914 -0.010 0.000 2.876 179 V HA 0.806 4.915 4.120 -0.020 0.000 0.312 179 V C 0.123 176.216 176.094 -0.003 0.000 1.085 179 V CA -1.545 60.753 62.300 -0.003 0.000 0.945 179 V CB 1.907 33.730 31.823 0.001 0.000 1.017 179 V HN 0.268 nan 8.190 nan 0.000 0.428 180 E N 1.847 122.048 120.200 0.002 0.000 2.480 180 E HA 0.416 4.754 4.350 -0.020 0.000 0.258 180 E C -0.356 176.246 176.600 0.003 0.000 0.984 180 E CA 0.647 57.051 56.400 0.005 0.000 0.930 180 E CB 0.613 30.317 29.700 0.008 0.000 0.936 180 E HN 0.887 nan 8.360 nan 0.000 0.466 181 T N 2.905 117.463 114.554 0.007 0.000 2.982 181 T HA 0.259 4.597 4.350 -0.020 0.000 0.321 181 T C -0.975 173.738 174.700 0.022 0.000 1.229 181 T CA -0.752 61.351 62.100 0.005 0.000 1.044 181 T CB 0.865 69.733 68.868 -0.001 0.000 1.184 181 T HN 0.325 nan 8.240 nan 0.000 0.477 182 L N 3.734 124.960 121.223 0.006 0.000 2.260 182 L HA 0.698 5.026 4.340 -0.020 0.000 0.289 182 L C -1.015 175.896 176.870 0.068 0.000 1.057 182 L CA -0.483 54.376 54.840 0.031 0.000 0.811 182 L CB 0.349 42.350 42.059 -0.096 0.000 1.184 182 L HN 0.420 nan 8.230 nan 0.000 0.429 183 V N 4.507 124.513 119.914 0.153 0.000 2.370 183 V HA 0.471 4.579 4.120 -0.020 0.000 0.283 183 V C 0.042 176.335 176.094 0.331 0.000 1.023 183 V CA -0.328 62.092 62.300 0.200 0.000 0.857 183 V CB 1.484 33.388 31.823 0.134 0.000 0.985 183 V HN 0.883 nan 8.190 nan 0.000 0.443 184 S N 4.517 120.427 115.700 0.349 0.000 2.513 184 S HA 0.594 5.053 4.470 -0.020 0.000 0.299 184 S C -0.382 174.370 174.600 0.253 0.000 1.087 184 S CA -0.949 57.461 58.200 0.349 0.000 1.012 184 S CB 1.773 65.172 63.200 0.332 0.000 1.044 184 S HN 0.693 nan 8.310 nan 0.000 0.485 185 R N 2.259 122.819 120.500 0.101 0.000 3.266 185 R HA 0.334 4.662 4.340 -0.020 0.000 0.224 185 R C -0.267 175.923 176.300 -0.183 0.000 1.525 185 R CA 0.193 56.162 56.100 -0.218 0.000 1.364 185 R CB -0.836 29.365 30.300 -0.166 0.000 1.276 185 R HN 0.923 nan 8.270 nan 0.000 0.660 186 T N -1.334 113.119 114.554 -0.168 0.000 2.838 186 T HA 0.898 5.236 4.350 -0.020 0.000 0.292 186 T C -0.018 174.661 174.700 -0.035 0.000 1.113 186 T CA -0.484 61.479 62.100 -0.228 0.000 1.008 186 T CB 2.284 70.894 68.868 -0.430 0.000 1.259 186 T HN 0.420 nan 8.240 nan 0.000 0.520 187 G N -0.955 107.848 108.800 0.005 0.000 2.322 187 G HA2 0.423 4.371 3.960 -0.020 0.000 0.295 187 G HA3 0.423 4.371 3.960 -0.020 0.000 0.295 187 G C -1.995 173.017 174.900 0.187 0.000 1.369 187 G CA -0.582 44.579 45.100 0.102 0.000 0.821 187 G HN 0.878 nan 8.290 nan 0.000 0.536 188 Y N 0.646 120.973 120.300 0.045 0.000 2.696 188 Y HA 0.385 4.924 4.550 -0.019 0.000 0.255 188 Y C 1.678 177.718 175.900 0.234 0.000 1.103 188 Y CA 0.534 58.717 58.100 0.139 0.000 1.126 188 Y CB 0.418 38.868 38.460 -0.017 0.000 1.197 188 Y HN 0.737 nan 8.280 nan 0.000 0.574 189 T N -5.075 109.635 114.554 0.261 0.000 2.964 189 T HA 0.379 4.717 4.350 -0.020 0.000 0.249 189 T C 1.618 176.346 174.700 0.047 0.000 1.000 189 T CA 0.522 62.670 62.100 0.079 0.000 0.992 189 T CB 0.375 69.299 68.868 0.093 0.000 1.087 189 T HN 0.509 nan 8.240 nan 0.000 0.489 190 G N 1.151 110.048 108.800 0.163 0.000 2.175 190 G HA2 -0.162 3.786 3.960 -0.020 0.000 0.244 190 G HA3 -0.162 3.786 3.960 -0.020 0.000 0.244 190 G C -0.148 174.779 174.900 0.046 0.000 0.982 190 G CA 0.084 45.219 45.100 0.059 0.000 0.641 190 G HN 0.581 nan 8.290 nan 0.000 0.527 191 E N 0.238 120.486 120.200 0.081 0.000 2.259 191 E HA 0.509 4.847 4.350 -0.020 0.000 0.257 191 E C -0.327 176.290 176.600 0.029 0.000 0.998 191 E CA -0.767 55.664 56.400 0.052 0.000 0.866 191 E CB 0.933 30.681 29.700 0.080 0.000 1.220 191 E HN 0.170 nan 8.360 nan 0.000 0.415 192 D N -0.944 119.457 120.400 0.003 0.000 2.357 192 D HA 0.502 5.130 4.640 -0.020 0.000 0.242 192 D C -0.137 176.169 176.300 0.010 0.000 1.153 192 D CA 0.472 54.455 54.000 -0.028 0.000 0.918 192 D CB 0.779 41.571 40.800 -0.014 0.000 1.181 192 D HN 0.499 nan 8.370 nan 0.000 0.435 193 G N -0.250 108.495 108.800 -0.092 0.000 2.313 193 G HA2 0.443 4.391 3.960 -0.020 0.000 0.296 193 G HA3 0.443 4.391 3.960 -0.020 0.000 0.296 193 G C -1.789 172.975 174.900 -0.227 0.000 1.356 193 G CA -0.846 44.277 45.100 0.039 0.000 0.833 193 G HN 0.310 nan 8.290 nan 0.000 0.552 194 F N -0.421 119.661 119.950 0.220 0.000 2.643 194 F HA 0.694 5.209 4.527 -0.020 0.000 0.314 194 F C -0.051 175.860 175.800 0.185 0.000 1.096 194 F CA -0.790 57.323 58.000 0.189 0.000 0.953 194 F CB 2.524 41.634 39.000 0.184 0.000 1.345 194 F HN 0.384 nan 8.300 nan 0.000 0.468 195 E N 2.005 122.402 120.200 0.328 0.000 2.224 195 E HA 0.544 4.882 4.350 -0.020 0.000 0.265 195 E C -1.564 175.145 176.600 0.182 0.000 0.878 195 E CA -0.677 55.854 56.400 0.218 0.000 0.759 195 E CB 2.556 32.332 29.700 0.127 0.000 1.164 195 E HN 0.409 nan 8.360 nan 0.000 0.414 196 L N 3.481 124.790 121.223 0.142 0.000 2.276 196 L HA 0.500 4.829 4.340 -0.020 0.000 0.286 196 L C -0.192 176.700 176.870 0.037 0.000 1.024 196 L CA -0.397 54.492 54.840 0.081 0.000 0.826 196 L CB 0.929 43.025 42.059 0.061 0.000 1.211 196 L HN 0.439 nan 8.230 nan 0.000 0.422 197 M N 6.373 125.963 119.600 -0.016 0.000 2.157 197 M HA 0.674 5.142 4.480 -0.020 0.000 0.354 197 M C -1.096 175.177 176.300 -0.044 0.000 1.170 197 M CA -0.409 54.852 55.300 -0.065 0.000 1.060 197 M CB 0.981 33.478 32.600 -0.173 0.000 1.615 197 M HN 0.624 nan 8.290 nan 0.000 0.460 198 L N 0.902 122.109 121.223 -0.027 0.000 2.630 198 L HA 0.637 4.965 4.340 -0.020 0.000 0.258 198 L C -0.903 175.962 176.870 -0.009 0.000 1.072 198 L CA -1.258 53.574 54.840 -0.014 0.000 0.885 198 L CB 1.502 43.564 42.059 0.006 0.000 1.502 198 L HN 0.489 nan 8.230 nan 0.000 0.406 199 E N 0.491 120.689 120.200 -0.003 0.000 2.366 199 E HA 0.143 4.481 4.350 -0.020 0.000 0.266 199 E C 0.882 177.489 176.600 0.011 0.000 1.015 199 E CA 0.516 56.917 56.400 0.002 0.000 0.906 199 E CB 1.708 31.411 29.700 0.004 0.000 0.979 199 E HN 0.733 nan 8.360 nan 0.000 0.443 200 A N 5.260 128.089 122.820 0.015 0.000 1.940 200 A HA -0.318 3.991 4.320 -0.020 0.000 0.221 200 A C 1.917 179.514 177.584 0.023 0.000 1.190 200 A CA 2.322 54.374 52.037 0.024 0.000 0.647 200 A CB -0.497 18.523 19.000 0.033 0.000 0.821 200 A HN 0.753 nan 8.150 nan 0.000 0.457 201 K N -1.059 119.352 120.400 0.019 0.000 2.209 201 K HA -0.102 4.207 4.320 -0.020 0.000 0.204 201 K C 0.962 177.573 176.600 0.018 0.000 1.048 201 K CA 1.557 57.855 56.287 0.017 0.000 0.940 201 K CB -0.302 32.207 32.500 0.014 0.000 0.729 201 K HN 0.382 nan 8.250 nan 0.000 0.451 202 N N 0.740 119.452 118.700 0.020 0.000 2.353 202 N HA 0.099 4.827 4.740 -0.020 0.000 0.185 202 N C 1.509 177.042 175.510 0.039 0.000 1.098 202 N CA 0.726 53.791 53.050 0.025 0.000 0.872 202 N CB 0.428 38.927 38.487 0.019 0.000 0.970 202 N HN 0.348 nan 8.380 nan 0.000 0.467 203 A N 2.346 125.191 122.820 0.041 0.000 1.892 203 A HA -0.097 4.211 4.320 -0.020 0.000 0.218 203 A C -0.201 177.434 177.584 0.086 0.000 1.188 203 A CA 1.450 53.526 52.037 0.064 0.000 0.631 203 A CB -1.454 17.570 19.000 0.039 0.000 0.822 203 A HN 0.156 nan 8.150 nan 0.000 0.447 204 P HA -0.224 nan 4.420 nan 0.000 0.215 204 P C 1.438 178.806 177.300 0.112 0.000 1.157 204 P CA 2.099 65.228 63.100 0.048 0.000 0.874 204 P CB -0.111 31.595 31.700 0.010 0.000 0.790 205 K N -0.776 119.669 120.400 0.076 0.000 2.155 205 K HA -0.040 4.268 4.320 -0.020 0.000 0.203 205 K C 1.718 178.360 176.600 0.070 0.000 1.052 205 K CA 1.291 57.617 56.287 0.065 0.000 0.948 205 K CB -1.170 31.351 32.500 0.035 0.000 0.728 205 K HN -0.067 nan 8.250 nan 0.000 0.448 206 V N 0.904 120.866 119.914 0.080 0.000 2.358 206 V HA -0.191 3.917 4.120 -0.020 0.000 0.246 206 V C 2.214 178.359 176.094 0.085 0.000 1.047 206 V CA 1.720 64.052 62.300 0.053 0.000 1.035 206 V CB -0.818 31.036 31.823 0.051 0.000 0.658 206 V HN 0.578 nan 8.190 nan 0.000 0.452 207 W N 1.299 122.582 121.300 -0.029 0.000 2.358 207 W HA -0.172 4.477 4.660 -0.019 0.000 0.303 207 W C 2.035 178.539 176.519 -0.025 0.000 1.208 207 W CA 1.996 59.331 57.345 -0.016 0.000 1.274 207 W CB -0.334 29.123 29.460 -0.005 0.000 1.138 207 W HN 0.343 nan 8.180 nan 0.000 0.515 208 D N 0.458 120.988 120.400 0.217 0.000 2.117 208 D HA -0.118 4.510 4.640 -0.020 0.000 0.198 208 D C 2.387 178.672 176.300 -0.024 0.000 0.982 208 D CA 1.950 56.008 54.000 0.096 0.000 0.828 208 D CB -0.704 40.164 40.800 0.114 0.000 0.967 208 D HN 0.164 nan 8.370 nan 0.000 0.464 209 A N 0.743 123.547 122.820 -0.027 0.000 1.858 209 A HA -0.161 4.147 4.320 -0.020 0.000 0.216 209 A C 2.144 179.657 177.584 -0.118 0.000 1.190 209 A CA 1.085 53.085 52.037 -0.062 0.000 0.617 209 A CB -0.707 18.258 19.000 -0.059 0.000 0.827 209 A HN 0.142 nan 8.150 nan 0.000 0.443 210 L N -0.846 120.270 121.223 -0.179 0.000 2.083 210 L HA -0.151 4.177 4.340 -0.020 0.000 0.209 210 L C 2.649 179.392 176.870 -0.211 0.000 1.083 210 L CA 1.481 56.172 54.840 -0.249 0.000 0.752 210 L CB -0.750 41.087 42.059 -0.371 0.000 0.899 210 L HN 0.314 nan 8.230 nan 0.000 0.433 211 M N -0.888 118.530 119.600 -0.302 0.000 2.159 211 M HA -0.210 4.258 4.480 -0.020 0.000 0.263 211 M C 2.096 178.312 176.300 -0.141 0.000 1.063 211 M CA 1.371 56.499 55.300 -0.286 0.000 1.110 211 M CB -1.315 31.098 32.600 -0.312 0.000 1.374 211 M HN 0.379 nan 8.290 nan 0.000 0.411 212 N N 0.647 119.286 118.700 -0.102 0.000 2.166 212 N HA -0.101 4.627 4.740 -0.020 0.000 0.186 212 N C 1.586 177.067 175.510 -0.048 0.000 1.019 212 N CA 1.167 54.180 53.050 -0.061 0.000 0.856 212 N CB -0.120 38.339 38.487 -0.046 0.000 0.993 212 N HN 0.348 nan 8.380 nan 0.000 0.426 213 L N -0.242 120.953 121.223 -0.047 0.000 2.109 213 L HA -0.036 4.292 4.340 -0.020 0.000 0.207 213 L C 2.182 179.058 176.870 0.010 0.000 1.086 213 L CA 0.491 55.324 54.840 -0.011 0.000 0.760 213 L CB -0.435 41.625 42.059 0.001 0.000 0.910 213 L HN 0.230 nan 8.230 nan 0.000 0.437 214 L N -0.237 120.987 121.223 0.002 0.000 2.012 214 L HA -0.226 4.102 4.340 -0.020 0.000 0.210 214 L C 2.823 179.667 176.870 -0.044 0.000 1.073 214 L CA 1.480 56.308 54.840 -0.020 0.000 0.748 214 L CB -0.564 41.448 42.059 -0.078 0.000 0.891 214 L HN 0.241 nan 8.230 nan 0.000 0.431 215 R N 0.103 120.571 120.500 -0.053 0.000 2.159 215 R HA -0.170 4.159 4.340 -0.020 0.000 0.237 215 R C 2.250 178.533 176.300 -0.029 0.000 1.131 215 R CA 1.160 57.233 56.100 -0.044 0.000 0.982 215 R CB -0.190 30.085 30.300 -0.041 0.000 0.868 215 R HN 0.400 nan 8.270 nan 0.000 0.453 216 K N 0.491 120.878 120.400 -0.022 0.000 2.155 216 K HA -0.069 4.239 4.320 -0.020 0.000 0.203 216 K C 1.393 177.987 176.600 -0.010 0.000 1.052 216 K CA 1.011 57.290 56.287 -0.013 0.000 0.948 216 K CB 0.109 32.603 32.500 -0.009 0.000 0.728 216 K HN 0.226 nan 8.250 nan 0.000 0.448 217 I N -2.046 118.518 120.570 -0.010 0.000 3.889 217 I HA 0.247 4.405 4.170 -0.020 0.000 0.332 217 I C -0.447 175.656 176.117 -0.023 0.000 1.493 217 I CA -0.103 61.191 61.300 -0.010 0.000 1.158 217 I CB 0.376 38.376 38.000 0.000 0.000 1.117 217 I HN -0.017 nan 8.210 nan 0.000 0.411 218 D N 0.526 120.909 120.400 -0.029 0.000 3.068 218 D HA -0.127 4.501 4.640 -0.020 0.000 0.218 218 D C 0.778 177.045 176.300 -0.054 0.000 1.145 218 D CA 1.080 55.058 54.000 -0.036 0.000 0.896 218 D CB -1.042 39.742 40.800 -0.028 0.000 1.105 218 D HN 0.686 nan 8.370 nan 0.000 0.423 219 G N -0.431 108.327 108.800 -0.070 0.000 2.588 219 G HA2 0.687 4.635 3.960 -0.020 0.000 0.281 219 G HA3 0.687 4.635 3.960 -0.020 0.000 0.281 219 G C -0.220 174.605 174.900 -0.124 0.000 1.236 219 G CA -0.514 44.521 45.100 -0.108 0.000 0.969 219 G HN 0.158 nan 8.290 nan 0.000 0.504 220 R N -0.173 120.227 120.500 -0.167 0.000 2.626 220 R HA 0.363 4.691 4.340 -0.020 0.000 0.274 220 R C -2.922 173.212 176.300 -0.276 0.000 1.031 220 R CA -1.705 54.282 56.100 -0.188 0.000 0.898 220 R CB 2.233 32.457 30.300 -0.127 0.000 1.222 220 R HN 0.410 nan 8.270 nan 0.000 0.455 221 P HA 0.314 nan 4.420 nan 0.000 0.279 221 P C -1.080 176.030 177.300 -0.316 0.000 1.239 221 P CA -0.325 62.505 63.100 -0.451 0.000 0.789 221 P CB 1.283 32.567 31.700 -0.693 0.000 0.933 222 A N 2.671 125.338 122.820 -0.256 0.000 2.374 222 A HA 0.751 5.059 4.320 -0.020 0.000 0.317 222 A C 0.280 177.874 177.584 0.016 0.000 1.094 222 A CA -0.563 51.332 52.037 -0.237 0.000 0.765 222 A CB 1.371 19.833 19.000 -0.896 0.000 1.268 222 A HN 0.567 nan 8.150 nan 0.000 0.438 223 G N -0.555 108.330 108.800 0.143 0.000 2.537 223 G HA2 0.461 4.410 3.960 -0.020 0.000 0.297 223 G HA3 0.461 4.410 3.960 -0.020 0.000 0.297 223 G C 0.703 175.717 174.900 0.189 0.000 1.310 223 G CA -0.703 44.437 45.100 0.065 0.000 1.027 223 G HN 0.669 nan 8.290 nan 0.000 0.505 224 L N 0.297 121.539 121.223 0.033 0.000 2.141 224 L HA -0.002 4.326 4.340 -0.020 0.000 0.209 224 L C 3.067 179.964 176.870 0.045 0.000 1.094 224 L CA 1.084 55.910 54.840 -0.023 0.000 0.763 224 L CB -0.626 41.265 42.059 -0.280 0.000 0.908 224 L HN 0.692 nan 8.230 nan 0.000 0.437 225 G N 0.205 109.050 108.800 0.074 0.000 2.459 225 G HA2 -0.298 3.650 3.960 -0.020 0.000 0.217 225 G HA3 -0.298 3.650 3.960 -0.020 0.000 0.217 225 G C 1.778 176.759 174.900 0.135 0.000 1.183 225 G CA 0.927 46.087 45.100 0.100 0.000 0.776 225 G HN 0.460 nan 8.290 nan 0.000 0.552 226 A N 0.447 123.386 122.820 0.199 0.000 1.930 226 A HA 0.011 4.319 4.320 -0.020 0.000 0.217 226 A C 2.321 180.084 177.584 0.298 0.000 1.175 226 A CA 1.838 54.022 52.037 0.245 0.000 0.627 226 A CB -0.458 18.698 19.000 0.259 0.000 0.815 226 A HN 0.390 nan 8.150 nan 0.000 0.443 227 R N -0.293 120.444 120.500 0.395 0.000 2.091 227 R HA -0.223 4.105 4.340 -0.020 0.000 0.238 227 R C 1.841 178.149 176.300 0.012 0.000 1.136 227 R CA 2.107 58.270 56.100 0.104 0.000 0.959 227 R CB -0.393 29.928 30.300 0.035 0.000 0.856 227 R HN 0.516 nan 8.270 nan 0.000 0.437 228 D N -0.663 119.765 120.400 0.045 0.000 2.117 228 D HA -0.103 4.525 4.640 -0.020 0.000 0.198 228 D C 1.843 178.128 176.300 -0.025 0.000 0.982 228 D CA 1.058 55.067 54.000 0.015 0.000 0.828 228 D CB 0.186 41.011 40.800 0.042 0.000 0.967 228 D HN 0.097 nan 8.370 nan 0.000 0.464 229 V N -0.155 119.764 119.914 0.009 0.000 2.307 229 V HA -0.272 3.836 4.120 -0.020 0.000 0.245 229 V C 2.705 178.754 176.094 -0.075 0.000 1.045 229 V CA 1.525 63.814 62.300 -0.019 0.000 1.024 229 V CB -0.466 31.384 31.823 0.045 0.000 0.651 229 V HN 0.441 nan 8.190 nan 0.000 0.449 230 C N 0.801 120.072 119.300 -0.049 0.000 2.429 230 C HA -0.126 4.323 4.460 -0.020 0.000 0.277 230 C C 2.940 177.803 174.990 -0.211 0.000 1.262 230 C CA 1.324 60.291 59.018 -0.085 0.000 1.733 230 C CB -1.096 26.640 27.740 -0.006 0.000 2.010 230 C HN 0.764 nan 8.230 nan 0.000 0.483 231 R N 1.415 121.722 120.500 -0.322 0.000 2.075 231 R HA -0.041 4.287 4.340 -0.020 0.000 0.232 231 R C 1.826 177.906 176.300 -0.366 0.000 1.126 231 R CA 1.478 57.246 56.100 -0.554 0.000 0.963 231 R CB -1.179 28.466 30.300 -1.092 0.000 0.858 231 R HN 0.364 nan 8.270 nan 0.000 0.435 232 L N 1.297 122.392 121.223 -0.213 0.000 2.046 232 L HA -0.054 4.274 4.340 -0.020 0.000 0.208 232 L C 1.882 178.696 176.870 -0.093 0.000 1.077 232 L CA 1.847 56.618 54.840 -0.114 0.000 0.747 232 L CB -0.518 41.472 42.059 -0.115 0.000 0.896 232 L HN 0.350 nan 8.230 nan 0.000 0.432 233 E N -0.368 119.738 120.200 -0.157 0.000 2.058 233 E HA -0.233 4.105 4.350 -0.020 0.000 0.194 233 E C 2.080 178.692 176.600 0.019 0.000 0.997 233 E CA 1.255 57.607 56.400 -0.080 0.000 0.801 233 E CB -0.375 29.260 29.700 -0.108 0.000 0.746 233 E HN 0.629 nan 8.360 nan 0.000 0.450 234 A N 0.490 123.184 122.820 -0.210 0.000 2.121 234 A HA -0.093 4.216 4.320 -0.020 0.000 0.218 234 A C 1.037 178.337 177.584 -0.474 0.000 1.154 234 A CA 1.312 53.067 52.037 -0.470 0.000 0.679 234 A CB -0.346 18.032 19.000 -1.036 0.000 0.795 234 A HN 0.215 nan 8.150 nan 0.000 0.458 235 T N -1.430 112.992 114.554 -0.220 0.000 4.385 235 T HA -0.153 4.185 4.350 -0.020 0.000 0.330 235 T C -0.486 174.250 174.700 0.060 0.000 0.771 235 T CA 0.969 63.067 62.100 -0.004 0.000 1.973 235 T CB -2.418 66.469 68.868 0.033 0.000 1.908 235 T HN 0.449 nan 8.240 nan 0.000 0.933 236 Y N 0.317 120.617 120.300 0.001 0.000 2.307 236 Y HA 0.642 5.180 4.550 -0.019 0.000 0.324 236 Y C 1.197 177.152 175.900 0.093 0.000 1.238 236 Y CA -2.057 56.063 58.100 0.033 0.000 1.280 236 Y CB 0.534 38.959 38.460 -0.058 0.000 1.248 236 Y HN 0.252 nan 8.280 nan 0.000 0.508 237 L N 3.399 124.840 121.223 0.363 0.000 2.418 237 L HA 0.333 4.661 4.340 -0.020 0.000 0.265 237 L C -0.593 176.483 176.870 0.343 0.000 1.143 237 L CA -0.914 54.097 54.840 0.285 0.000 0.809 237 L CB 0.736 42.940 42.059 0.242 0.000 1.124 237 L HN 0.380 nan 8.230 nan 0.000 0.456 238 L N 2.375 123.752 121.223 0.258 0.000 2.316 238 L HA 0.352 4.680 4.340 -0.020 0.000 0.280 238 L C -0.649 176.335 176.870 0.189 0.000 1.006 238 L CA -0.309 54.701 54.840 0.283 0.000 0.836 238 L CB 1.002 43.216 42.059 0.257 0.000 1.221 238 L HN 0.305 nan 8.230 nan 0.000 0.418 239 Y N 5.482 125.857 120.300 0.124 0.000 2.610 239 Y HA 0.397 4.936 4.550 -0.019 0.000 0.332 239 Y C 1.430 177.363 175.900 0.055 0.000 1.201 239 Y CA 1.626 59.765 58.100 0.065 0.000 1.465 239 Y CB 0.885 39.363 38.460 0.030 0.000 1.283 239 Y HN 0.922 nan 8.280 nan 0.000 0.563 240 G N 3.583 112.033 108.800 -0.584 0.000 2.284 240 G HA2 -0.261 3.688 3.960 -0.020 0.000 0.230 240 G HA3 -0.261 3.688 3.960 -0.020 0.000 0.230 240 G C 0.916 175.726 174.900 -0.151 0.000 1.021 240 G CA 0.494 45.440 45.100 -0.257 0.000 0.619 240 G HN 0.535 nan 8.290 nan 0.000 0.510 241 Q N -0.208 119.536 119.800 -0.094 0.000 2.499 241 Q HA 0.156 4.484 4.340 -0.020 0.000 0.213 241 Q C 1.501 177.467 176.000 -0.056 0.000 0.929 241 Q CA 1.164 56.941 55.803 -0.043 0.000 0.904 241 Q CB 0.031 28.784 28.738 0.026 0.000 1.052 241 Q HN 0.503 nan 8.270 nan 0.000 0.589 242 D N 0.559 120.934 120.400 -0.042 0.000 2.346 242 D HA 0.135 4.763 4.640 -0.020 0.000 0.206 242 D C 0.860 177.116 176.300 -0.074 0.000 1.001 242 D CA 0.455 54.441 54.000 -0.023 0.000 0.871 242 D CB 0.767 41.593 40.800 0.043 0.000 0.943 242 D HN 0.288 nan 8.370 nan 0.000 0.518 243 M N -0.063 119.426 119.600 -0.186 0.000 2.534 243 M HA 0.471 4.939 4.480 -0.020 0.000 0.280 243 M C -2.101 173.838 176.300 -0.602 0.000 1.217 243 M CA -0.935 54.207 55.300 -0.264 0.000 0.893 243 M CB 2.978 35.488 32.600 -0.150 0.000 1.730 243 M HN -0.274 nan 8.290 nan 0.000 0.483 244 D N -0.616 119.523 120.400 -0.434 0.000 2.851 244 D HA 0.221 4.849 4.640 -0.020 0.000 0.339 244 D C -0.405 175.832 176.300 -0.106 0.000 1.347 244 D CA -0.642 53.099 54.000 -0.431 0.000 0.888 244 D CB 0.608 41.226 40.800 -0.304 0.000 1.431 244 D HN 0.744 nan 8.370 nan 0.000 0.509 245 E N -1.013 119.183 120.200 -0.008 0.000 2.455 245 E HA -0.039 4.299 4.350 -0.020 0.000 0.202 245 E C 0.307 176.881 176.600 -0.042 0.000 1.045 245 E CA 0.840 57.226 56.400 -0.022 0.000 0.872 245 E CB -0.445 29.238 29.700 -0.027 0.000 0.792 245 E HN 0.339 nan 8.360 nan 0.000 0.542 246 N N -0.172 118.499 118.700 -0.049 0.000 2.235 246 N HA 0.012 4.740 4.740 -0.020 0.000 0.209 246 N C -0.789 174.698 175.510 -0.038 0.000 1.122 246 N CA 0.105 53.132 53.050 -0.038 0.000 0.845 246 N CB 0.776 39.243 38.487 -0.034 0.000 1.004 246 N HN 0.014 nan 8.380 nan 0.000 0.499 247 T N -1.475 113.049 114.554 -0.051 0.000 2.893 247 T HA 0.438 4.776 4.350 -0.020 0.000 0.293 247 T C -0.671 173.994 174.700 -0.057 0.000 1.027 247 T CA -1.151 60.922 62.100 -0.044 0.000 0.988 247 T CB 1.729 70.564 68.868 -0.055 0.000 1.043 247 T HN 0.074 nan 8.240 nan 0.000 0.461 248 N N 1.151 119.821 118.700 -0.050 0.000 2.466 248 N HA 0.523 5.251 4.740 -0.020 0.000 0.294 248 N C -2.318 173.085 175.510 -0.179 0.000 1.129 248 N CA -2.376 50.607 53.050 -0.113 0.000 0.931 248 N CB 0.917 39.369 38.487 -0.058 0.000 1.193 248 N HN 0.174 nan 8.380 nan 0.000 0.500 249 P HA -0.158 nan 4.420 nan 0.000 0.217 249 P C 0.521 177.667 177.300 -0.257 0.000 1.151 249 P CA 1.423 64.292 63.100 -0.384 0.000 0.849 249 P CB -0.084 31.256 31.700 -0.601 0.000 0.787 250 F N -0.169 119.777 119.950 -0.007 0.000 2.234 250 F HA -0.097 4.418 4.527 -0.019 0.000 0.299 250 F C 2.097 177.909 175.800 0.020 0.000 1.087 250 F CA 0.962 58.970 58.000 0.013 0.000 1.340 250 F CB -1.517 37.493 39.000 0.016 0.000 1.031 250 F HN 0.049 nan 8.300 nan 0.000 0.500 251 E N 0.003 120.298 120.200 0.157 0.000 2.274 251 E HA -0.054 4.284 4.350 -0.020 0.000 0.194 251 E C 1.511 178.153 176.600 0.071 0.000 0.996 251 E CA 1.171 57.632 56.400 0.100 0.000 0.840 251 E CB -0.047 29.692 29.700 0.064 0.000 0.772 251 E HN 0.392 nan 8.360 nan 0.000 0.491 252 V N -3.205 116.743 119.914 0.056 0.000 3.121 252 V HA 0.503 4.611 4.120 -0.020 0.000 0.344 252 V C 0.993 177.145 176.094 0.096 0.000 1.390 252 V CA 0.099 62.434 62.300 0.059 0.000 1.177 252 V CB -0.092 31.750 31.823 0.032 0.000 1.163 252 V HN 0.214 nan 8.190 nan 0.000 0.484 253 G N 1.255 110.129 108.800 0.122 0.000 2.148 253 G HA2 -0.258 3.690 3.960 -0.020 0.000 0.254 253 G HA3 -0.258 3.690 3.960 -0.020 0.000 0.254 253 G C 0.274 175.319 174.900 0.241 0.000 0.981 253 G CA 0.578 45.783 45.100 0.177 0.000 0.670 253 G HN 0.593 nan 8.290 nan 0.000 0.528 254 L N 1.247 122.537 121.223 0.112 0.000 2.848 254 L HA 0.275 4.603 4.340 -0.020 0.000 0.240 254 L C 2.328 179.103 176.870 -0.159 0.000 1.232 254 L CA 0.613 55.411 54.840 -0.070 0.000 1.031 254 L CB 0.479 42.417 42.059 -0.201 0.000 1.338 254 L HN 0.324 nan 8.230 nan 0.000 0.509 255 S N 1.520 117.295 115.700 0.125 0.000 2.383 255 S HA -0.187 4.271 4.470 -0.020 0.000 0.229 255 S C 1.911 176.600 174.600 0.148 0.000 1.030 255 S CA 1.401 59.750 58.200 0.250 0.000 1.002 255 S CB -0.187 63.263 63.200 0.418 0.000 0.829 255 S HN 0.719 nan 8.310 nan 0.000 0.467 256 W N 2.303 123.639 121.300 0.061 0.000 2.468 256 W HA 0.039 4.688 4.660 -0.017 0.000 0.262 256 W C 1.263 177.767 176.519 -0.024 0.000 1.241 256 W CA 1.196 58.557 57.345 0.026 0.000 1.232 256 W CB -1.233 28.242 29.460 0.025 0.000 1.124 256 W HN 0.313 nan 8.180 nan 0.000 0.597 257 V N -0.124 119.388 119.914 -0.670 0.000 3.596 257 V HA 0.254 4.362 4.120 -0.020 0.000 0.289 257 V C 0.269 176.088 176.094 -0.458 0.000 1.336 257 V CA -0.258 61.615 62.300 -0.711 0.000 1.137 257 V CB -0.666 30.521 31.823 -1.060 0.000 0.966 257 V HN -0.106 nan 8.190 nan 0.000 0.428 258 V N 2.355 122.094 119.914 -0.291 0.000 2.334 258 V HA 0.537 4.645 4.120 -0.020 0.000 0.281 258 V C -0.238 175.815 176.094 -0.069 0.000 1.016 258 V CA -0.582 61.569 62.300 -0.248 0.000 0.832 258 V CB 1.495 33.212 31.823 -0.177 0.000 0.999 258 V HN 0.305 nan 8.190 nan 0.000 0.439 259 K N 5.854 126.180 120.400 -0.122 0.000 2.357 259 K HA 0.443 4.751 4.320 -0.020 0.000 0.251 259 K C 0.562 177.260 176.600 0.162 0.000 1.069 259 K CA -0.284 56.016 56.287 0.021 0.000 0.994 259 K CB 1.561 34.057 32.500 -0.007 0.000 1.411 259 K HN 0.551 nan 8.250 nan 0.000 0.450 260 L N 1.481 122.842 121.223 0.229 0.000 2.633 260 L HA -0.156 4.172 4.340 -0.020 0.000 0.235 260 L C 1.611 178.602 176.870 0.201 0.000 1.163 260 L CA 0.567 55.582 54.840 0.292 0.000 0.859 260 L CB -0.337 41.856 42.059 0.224 0.000 0.973 260 L HN 0.489 nan 8.230 nan 0.000 0.451 261 N N 1.245 120.041 118.700 0.159 0.000 2.398 261 N HA -0.070 4.658 4.740 -0.020 0.000 0.188 261 N C 0.344 175.934 175.510 0.133 0.000 1.122 261 N CA 0.105 53.227 53.050 0.119 0.000 0.866 261 N CB 0.152 38.692 38.487 0.088 0.000 0.970 261 N HN 0.418 nan 8.380 nan 0.000 0.462 262 K N -1.173 119.343 120.400 0.192 0.000 2.346 262 K HA 0.434 4.742 4.320 -0.020 0.000 0.238 262 K C -1.054 175.713 176.600 0.278 0.000 1.039 262 K CA -0.922 55.489 56.287 0.208 0.000 0.861 262 K CB 1.157 33.773 32.500 0.194 0.000 1.278 262 K HN -0.281 nan 8.250 nan 0.000 0.460 263 D N 0.580 121.134 120.400 0.258 0.000 2.225 263 D HA 0.419 5.047 4.640 -0.020 0.000 0.248 263 D C -0.983 175.528 176.300 0.352 0.000 1.096 263 D CA -0.047 54.088 54.000 0.224 0.000 0.863 263 D CB 0.722 41.656 40.800 0.223 0.000 1.156 263 D HN 0.511 nan 8.370 nan 0.000 0.450 264 F N -0.550 119.413 119.950 0.022 0.000 2.773 264 F HA 0.355 4.869 4.527 -0.022 0.000 0.314 264 F C -1.353 174.251 175.800 -0.326 0.000 1.160 264 F CA -1.247 56.626 58.000 -0.212 0.000 0.920 264 F CB 0.340 39.227 39.000 -0.189 0.000 1.323 264 F HN -0.037 nan 8.300 nan 0.000 0.457 265 V N 2.146 121.819 119.914 -0.403 0.000 2.529 265 V HA 0.434 4.542 4.120 -0.020 0.000 0.292 265 V C 1.026 177.056 176.094 -0.106 0.000 1.028 265 V CA 1.196 63.305 62.300 -0.319 0.000 1.074 265 V CB 0.036 31.672 31.823 -0.313 0.000 0.958 265 V HN 1.615 nan 8.190 nan 0.000 0.481 266 G N 4.319 113.018 108.800 -0.169 0.000 2.195 266 G HA2 -0.336 3.612 3.960 -0.020 0.000 0.246 266 G HA3 -0.336 3.612 3.960 -0.020 0.000 0.246 266 G C 0.955 175.701 174.900 -0.256 0.000 0.984 266 G CA 0.615 45.650 45.100 -0.109 0.000 0.633 266 G HN 0.892 nan 8.290 nan 0.000 0.525 267 K N 0.992 120.934 120.400 -0.765 0.000 2.020 267 K HA -0.125 4.183 4.320 -0.020 0.000 0.212 267 K C 2.033 178.437 176.600 -0.328 0.000 1.050 267 K CA 2.431 58.125 56.287 -0.989 0.000 0.929 267 K CB -0.416 31.299 32.500 -1.309 0.000 0.714 267 K HN 0.350 nan 8.250 nan 0.000 0.443 268 E N 0.068 120.134 120.200 -0.224 0.000 2.051 268 E HA -0.092 4.246 4.350 -0.020 0.000 0.192 268 E C 1.830 178.407 176.600 -0.038 0.000 0.991 268 E CA 1.760 58.103 56.400 -0.094 0.000 0.799 268 E CB -0.625 29.037 29.700 -0.064 0.000 0.748 268 E HN 0.429 nan 8.360 nan 0.000 0.449 269 A N 0.315 123.114 122.820 -0.035 0.000 1.972 269 A HA -0.129 4.179 4.320 -0.020 0.000 0.219 269 A C 2.266 179.888 177.584 0.065 0.000 1.169 269 A CA 1.334 53.378 52.037 0.011 0.000 0.635 269 A CB -0.617 18.386 19.000 0.006 0.000 0.810 269 A HN 0.348 nan 8.150 nan 0.000 0.446 270 L N -0.909 120.367 121.223 0.088 0.000 2.156 270 L HA -0.076 4.252 4.340 -0.020 0.000 0.208 270 L C 2.458 179.500 176.870 0.286 0.000 1.095 270 L CA 0.510 55.509 54.840 0.265 0.000 0.770 270 L CB -0.447 41.795 42.059 0.304 0.000 0.914 270 L HN 0.380 nan 8.230 nan 0.000 0.439 271 L N -0.100 121.203 121.223 0.132 0.000 2.017 271 L HA -0.247 4.082 4.340 -0.020 0.000 0.208 271 L C 2.666 179.558 176.870 0.038 0.000 1.073 271 L CA 1.559 56.442 54.840 0.073 0.000 0.745 271 L CB -0.377 41.699 42.059 0.029 0.000 0.894 271 L HN 0.239 nan 8.230 nan 0.000 0.432 272 K N -0.257 120.169 120.400 0.043 0.000 2.057 272 K HA -0.134 4.174 4.320 -0.020 0.000 0.206 272 K C 2.216 178.837 176.600 0.035 0.000 1.050 272 K CA 1.272 57.575 56.287 0.027 0.000 0.935 272 K CB -0.253 32.263 32.500 0.027 0.000 0.715 272 K HN 0.277 nan 8.250 nan 0.000 0.439 273 A N 2.041 124.917 122.820 0.094 0.000 1.883 273 A HA -0.233 4.075 4.320 -0.020 0.000 0.217 273 A C 2.044 179.653 177.584 0.041 0.000 1.186 273 A CA 1.776 53.896 52.037 0.139 0.000 0.624 273 A CB -0.456 18.718 19.000 0.290 0.000 0.822 273 A HN 0.227 nan 8.150 nan 0.000 0.444 274 K N -0.150 120.160 120.400 -0.149 0.000 2.360 274 K HA -0.160 4.148 4.320 -0.020 0.000 0.201 274 K C 1.598 178.023 176.600 -0.292 0.000 1.046 274 K CA 1.465 57.378 56.287 -0.623 0.000 0.940 274 K CB -0.120 31.750 32.500 -1.050 0.000 0.748 274 K HN 0.681 nan 8.250 nan 0.000 0.465 275 E N -0.223 119.892 120.200 -0.141 0.000 2.285 275 E HA -0.065 4.273 4.350 -0.020 0.000 0.194 275 E C 0.246 176.811 176.600 -0.058 0.000 0.997 275 E CA 0.697 57.044 56.400 -0.087 0.000 0.845 275 E CB 0.318 29.989 29.700 -0.049 0.000 0.782 275 E HN 0.026 nan 8.360 nan 0.000 0.491 276 K N 1.227 121.603 120.400 -0.039 0.000 3.022 276 K HA 0.210 4.518 4.320 -0.020 0.000 0.178 276 K C -1.329 175.274 176.600 0.006 0.000 1.089 276 K CA -0.207 56.074 56.287 -0.012 0.000 0.916 276 K CB 1.485 33.988 32.500 0.004 0.000 1.159 276 K HN -0.149 nan 8.250 nan 0.000 0.592 277 V N 3.000 122.910 119.914 -0.007 0.000 2.352 277 V HA 0.034 4.142 4.120 -0.020 0.000 0.253 277 V C 0.784 176.895 176.094 0.028 0.000 1.083 277 V CA 0.194 62.511 62.300 0.028 0.000 0.993 277 V CB 0.688 32.521 31.823 0.017 0.000 1.111 277 V HN 0.490 nan 8.190 nan 0.000 0.490 278 E N 3.822 124.043 120.200 0.035 0.000 2.400 278 E HA 0.155 4.493 4.350 -0.020 0.000 0.195 278 E C 0.692 177.311 176.600 0.031 0.000 1.012 278 E CA 0.262 56.679 56.400 0.028 0.000 0.875 278 E CB 0.572 30.287 29.700 0.024 0.000 0.859 278 E HN 0.605 nan 8.360 nan 0.000 0.498 279 R N 0.684 121.209 120.500 0.041 0.000 2.892 279 R HA 0.525 4.853 4.340 -0.020 0.000 0.265 279 R C 0.032 176.361 176.300 0.048 0.000 1.025 279 R CA -0.671 55.452 56.100 0.039 0.000 0.982 279 R CB 2.035 32.356 30.300 0.035 0.000 1.185 279 R HN -0.094 nan 8.270 nan 0.000 0.484 280 K N 0.540 120.965 120.400 0.042 0.000 2.536 280 K HA 0.427 4.735 4.320 -0.020 0.000 0.269 280 K C -1.651 174.973 176.600 0.041 0.000 0.965 280 K CA -0.982 55.334 56.287 0.047 0.000 0.860 280 K CB 1.614 34.138 32.500 0.041 0.000 1.423 280 K HN 0.257 nan 8.250 nan 0.000 0.438 281 L N 2.304 123.554 121.223 0.046 0.000 2.272 281 L HA 0.414 4.742 4.340 -0.020 0.000 0.289 281 L C -0.812 176.077 176.870 0.031 0.000 1.032 281 L CA -0.417 54.449 54.840 0.043 0.000 0.810 281 L CB 1.614 43.707 42.059 0.056 0.000 1.205 281 L HN 0.597 nan 8.230 nan 0.000 0.422 282 V N 2.221 122.150 119.914 0.025 0.000 2.919 282 V HA 0.971 5.080 4.120 -0.020 0.000 0.316 282 V C -0.021 176.073 176.094 -0.001 0.000 1.077 282 V CA -0.678 61.621 62.300 -0.001 0.000 0.977 282 V CB 1.495 33.321 31.823 0.005 0.000 1.039 282 V HN 0.909 nan 8.190 nan 0.000 0.441 283 A N 3.933 126.700 122.820 -0.090 0.000 2.274 283 A HA 0.841 5.149 4.320 -0.020 0.000 0.309 283 A C -0.497 177.096 177.584 0.015 0.000 1.226 283 A CA -0.604 51.340 52.037 -0.155 0.000 0.853 283 A CB 0.183 18.695 19.000 -0.814 0.000 1.146 283 A HN 0.929 nan 8.150 nan 0.000 0.518 284 L N 1.588 122.969 121.223 0.263 0.000 2.333 284 L HA 0.596 4.925 4.340 -0.020 0.000 0.269 284 L C -0.080 176.975 176.870 0.309 0.000 1.010 284 L CA -0.486 54.487 54.840 0.221 0.000 0.818 284 L CB 2.147 44.303 42.059 0.162 0.000 1.306 284 L HN 0.719 nan 8.230 nan 0.000 0.430 285 E N 2.190 122.508 120.200 0.197 0.000 2.235 285 E HA 0.426 4.764 4.350 -0.020 0.000 0.252 285 E C -1.423 175.234 176.600 0.094 0.000 0.886 285 E CA -0.680 55.806 56.400 0.142 0.000 0.767 285 E CB 2.096 31.878 29.700 0.136 0.000 1.205 285 E HN 0.254 nan 8.360 nan 0.000 0.421 286 L N 1.582 122.856 121.223 0.086 0.000 2.421 286 L HA 0.308 4.636 4.340 -0.020 0.000 0.263 286 L C 0.376 177.284 176.870 0.062 0.000 1.122 286 L CA -0.050 54.846 54.840 0.092 0.000 0.804 286 L CB 1.314 43.459 42.059 0.142 0.000 1.150 286 L HN 0.362 nan 8.230 nan 0.000 0.457 287 S N 0.526 116.254 115.700 0.047 0.000 2.584 287 S HA 0.748 5.206 4.470 -0.020 0.000 0.273 287 S C 0.336 174.948 174.600 0.021 0.000 1.311 287 S CA -0.034 58.183 58.200 0.028 0.000 1.034 287 S CB 1.095 64.302 63.200 0.012 0.000 0.939 287 S HN 1.108 nan 8.310 nan 0.000 0.513 288 G N 1.886 110.706 108.800 0.032 0.000 2.685 288 G HA2 -0.129 3.820 3.960 -0.020 0.000 0.387 288 G HA3 -0.129 3.820 3.960 -0.020 0.000 0.387 288 G C -0.210 174.749 174.900 0.098 0.000 1.324 288 G CA -0.577 44.539 45.100 0.028 0.000 0.878 288 G HN 0.502 nan 8.290 nan 0.000 0.527 289 K N -0.034 120.407 120.400 0.069 0.000 2.353 289 K HA 0.130 4.439 4.320 -0.020 0.000 0.195 289 K C 1.378 178.044 176.600 0.110 0.000 1.031 289 K CA 0.133 56.479 56.287 0.099 0.000 1.079 289 K CB 0.373 32.861 32.500 -0.021 0.000 0.857 289 K HN 0.562 nan 8.250 nan 0.000 0.535 290 R N 1.073 121.611 120.500 0.063 0.000 2.590 290 R HA 0.274 4.602 4.340 -0.020 0.000 0.274 290 R C 0.194 176.669 176.300 0.293 0.000 1.061 290 R CA 0.026 56.193 56.100 0.113 0.000 1.081 290 R CB 0.495 30.727 30.300 -0.113 0.000 0.984 290 R HN -0.039 nan 8.270 nan 0.000 0.448 291 I N 2.021 122.814 120.570 0.371 0.000 2.354 291 I HA 0.243 4.402 4.170 -0.020 0.000 0.292 291 I C 0.405 176.722 176.117 0.335 0.000 0.989 291 I CA -0.652 60.843 61.300 0.325 0.000 1.188 291 I CB 1.783 39.901 38.000 0.198 0.000 1.342 291 I HN 0.644 nan 8.210 nan 0.000 0.457 292 A N 6.571 129.516 122.820 0.209 0.000 2.425 292 A HA 0.622 4.930 4.320 -0.020 0.000 0.249 292 A C -0.112 177.190 177.584 -0.468 0.000 1.084 292 A CA -0.200 51.717 52.037 -0.201 0.000 0.781 292 A CB 0.286 19.248 19.000 -0.065 0.000 1.019 292 A HN 0.632 nan 8.150 nan 0.000 0.490 293 R N 0.766 120.544 120.500 -1.205 0.000 2.732 293 R HA 0.396 4.724 4.340 -0.020 0.000 0.278 293 R C -0.030 175.777 176.300 -0.822 0.000 0.976 293 R CA -1.021 54.546 56.100 -0.888 0.000 0.963 293 R CB 0.856 30.681 30.300 -0.791 0.000 1.150 293 R HN 0.823 nan 8.270 nan 0.000 0.478 294 K N 0.440 120.608 120.400 -0.386 0.000 2.550 294 K HA 0.098 4.406 4.320 -0.020 0.000 0.280 294 K C 0.581 177.072 176.600 -0.181 0.000 0.987 294 K CA 1.663 57.817 56.287 -0.220 0.000 1.048 294 K CB 0.015 32.445 32.500 -0.117 0.000 0.879 294 K HN 0.715 nan 8.250 nan 0.000 0.491 295 G N 2.661 111.414 108.800 -0.080 0.000 2.258 295 G HA2 -0.250 3.698 3.960 -0.020 0.000 0.233 295 G HA3 -0.250 3.698 3.960 -0.020 0.000 0.233 295 G C -0.477 174.505 174.900 0.136 0.000 1.006 295 G CA 0.014 45.127 45.100 0.022 0.000 0.620 295 G HN 0.554 nan 8.290 nan 0.000 0.511 296 Y N 2.475 122.713 120.300 -0.104 0.000 2.620 296 Y HA 0.421 4.959 4.550 -0.020 0.000 0.330 296 Y C 1.096 176.955 175.900 -0.069 0.000 1.186 296 Y CA -0.659 57.362 58.100 -0.131 0.000 1.467 296 Y CB 0.121 38.417 38.460 -0.273 0.000 1.262 296 Y HN 0.320 nan 8.280 nan 0.000 0.550 297 E N 1.497 121.755 120.200 0.097 0.000 2.392 297 E HA 0.296 4.634 4.350 -0.020 0.000 0.264 297 E C -0.812 175.831 176.600 0.072 0.000 1.024 297 E CA -0.123 56.315 56.400 0.063 0.000 0.903 297 E CB 0.532 30.253 29.700 0.035 0.000 0.963 297 E HN 0.255 nan 8.360 nan 0.000 0.432 298 V N 4.218 124.170 119.914 0.063 0.000 2.417 298 V HA 0.314 4.422 4.120 -0.020 0.000 0.291 298 V C -0.623 175.503 176.094 0.054 0.000 1.024 298 V CA -0.833 61.508 62.300 0.068 0.000 0.861 298 V CB 0.933 32.795 31.823 0.065 0.000 0.985 298 V HN 0.417 nan 8.190 nan 0.000 0.436 299 L N 4.108 125.365 121.223 0.056 0.000 2.319 299 L HA 0.668 4.997 4.340 -0.020 0.000 0.267 299 L C -0.201 176.693 176.870 0.041 0.000 1.011 299 L CA -0.650 54.216 54.840 0.044 0.000 0.818 299 L CB 1.688 43.772 42.059 0.041 0.000 1.316 299 L HN 0.624 nan 8.230 nan 0.000 0.432 300 K N 1.920 122.339 120.400 0.032 0.000 2.640 300 K HA 0.355 4.663 4.320 -0.020 0.000 0.245 300 K C -0.668 175.946 176.600 0.023 0.000 0.962 300 K CA -0.341 55.963 56.287 0.028 0.000 0.896 300 K CB 0.351 32.866 32.500 0.025 0.000 1.147 300 K HN 0.593 nan 8.250 nan 0.000 0.445 301 N N 3.108 121.822 118.700 0.023 0.000 2.740 301 N HA -0.216 4.512 4.740 -0.020 0.000 0.248 301 N C 0.532 176.053 175.510 0.018 0.000 1.062 301 N CA 1.605 54.667 53.050 0.019 0.000 0.704 301 N CB -1.158 37.338 38.487 0.016 0.000 0.968 301 N HN 1.121 nan 8.380 nan 0.000 0.547 302 G N -0.575 108.237 108.800 0.021 0.000 2.241 302 G HA2 -0.345 3.603 3.960 -0.020 0.000 0.244 302 G HA3 -0.345 3.603 3.960 -0.020 0.000 0.244 302 G C -0.180 174.732 174.900 0.019 0.000 0.998 302 G CA 0.653 45.765 45.100 0.019 0.000 0.621 302 G HN 0.684 nan 8.290 nan 0.000 0.519 303 E N 0.646 120.858 120.200 0.019 0.000 2.175 303 E HA 0.545 4.883 4.350 -0.020 0.000 0.278 303 E C 0.582 177.195 176.600 0.022 0.000 0.969 303 E CA -1.021 55.390 56.400 0.018 0.000 0.796 303 E CB 0.644 30.354 29.700 0.016 0.000 1.104 303 E HN 0.361 nan 8.360 nan 0.000 0.395 304 R N 3.246 123.759 120.500 0.021 0.000 2.489 304 R HA 0.075 4.403 4.340 -0.020 0.000 0.287 304 R C 0.423 176.737 176.300 0.024 0.000 1.053 304 R CA 0.283 56.398 56.100 0.024 0.000 1.036 304 R CB 0.545 30.858 30.300 0.022 0.000 0.966 304 R HN 0.516 nan 8.270 nan 0.000 0.432 305 V N 0.669 120.599 119.914 0.028 0.000 3.398 305 V HA 0.527 4.635 4.120 -0.020 0.000 0.298 305 V C 0.431 176.541 176.094 0.028 0.000 1.496 305 V CA 0.492 62.807 62.300 0.026 0.000 1.044 305 V CB 0.202 32.041 31.823 0.027 0.000 0.880 305 V HN 0.968 nan 8.190 nan 0.000 0.443 306 G N 0.691 109.509 108.800 0.030 0.000 2.368 306 G HA2 0.448 4.397 3.960 -0.020 0.000 0.269 306 G HA3 0.448 4.397 3.960 -0.020 0.000 0.269 306 G C -1.779 173.141 174.900 0.034 0.000 1.291 306 G CA 0.141 45.258 45.100 0.029 0.000 0.903 306 G HN 0.757 nan 8.290 nan 0.000 0.483 307 E N -0.575 119.644 120.200 0.032 0.000 2.412 307 E HA 0.536 4.874 4.350 -0.020 0.000 0.279 307 E C -1.091 175.524 176.600 0.025 0.000 0.984 307 E CA -0.877 55.544 56.400 0.035 0.000 0.788 307 E CB 1.614 31.331 29.700 0.028 0.000 1.277 307 E HN 0.477 nan 8.360 nan 0.000 0.455 308 I N 2.013 122.593 120.570 0.017 0.000 2.696 308 I HA 0.030 4.188 4.170 -0.020 0.000 0.284 308 I C 1.613 177.706 176.117 -0.040 0.000 1.129 308 I CA 0.515 61.804 61.300 -0.018 0.000 1.410 308 I CB 0.745 38.691 38.000 -0.090 0.000 1.399 308 I HN 0.902 nan 8.210 nan 0.000 0.579 309 T N 0.353 114.890 114.554 -0.028 0.000 3.058 309 T HA 0.200 4.538 4.350 -0.020 0.000 0.247 309 T C 0.687 175.366 174.700 -0.034 0.000 0.987 309 T CA -0.056 62.026 62.100 -0.029 0.000 1.062 309 T CB 0.387 69.252 68.868 -0.006 0.000 1.048 309 T HN 0.429 nan 8.240 nan 0.000 0.468 310 S N -0.317 115.373 115.700 -0.017 0.000 2.549 310 S HA 0.774 5.232 4.470 -0.020 0.000 0.280 310 S C -0.491 174.093 174.600 -0.028 0.000 1.109 310 S CA -0.589 57.602 58.200 -0.015 0.000 0.905 310 S CB 1.975 65.190 63.200 0.025 0.000 1.081 310 S HN 0.868 nan 8.310 nan 0.000 0.477 311 G N 1.589 110.361 108.800 -0.046 0.000 2.660 311 G HA2 0.764 4.712 3.960 -0.020 0.000 0.294 311 G HA3 0.764 4.712 3.960 -0.020 0.000 0.294 311 G C -1.497 173.391 174.900 -0.021 0.000 1.369 311 G CA -0.391 44.685 45.100 -0.041 0.000 0.912 311 G HN 0.550 nan 8.290 nan 0.000 0.479 312 N N -1.389 117.305 118.700 -0.010 0.000 4.016 312 N HA 0.165 4.893 4.740 -0.020 0.000 0.227 312 N C -2.243 173.294 175.510 0.044 0.000 1.337 312 N CA -0.663 52.406 53.050 0.031 0.000 0.817 312 N CB 1.363 39.848 38.487 -0.003 0.000 1.469 312 N HN 0.405 nan 8.380 nan 0.000 0.448 313 F N 1.396 121.345 119.950 -0.003 0.000 2.415 313 F HA 0.492 5.007 4.527 -0.020 0.000 0.348 313 F C 0.447 176.234 175.800 -0.021 0.000 1.119 313 F CA -0.274 57.731 58.000 0.009 0.000 1.069 313 F CB 1.133 40.195 39.000 0.102 0.000 1.124 313 F HN 0.265 nan 8.300 nan 0.000 0.472 314 S N 8.215 123.443 115.700 -0.786 0.000 2.404 314 S HA 0.342 4.801 4.470 -0.020 0.000 0.309 314 S C -1.600 172.663 174.600 -0.561 0.000 1.076 314 S CA -1.631 56.242 58.200 -0.544 0.000 1.095 314 S CB 0.792 63.666 63.200 -0.544 0.000 0.972 314 S HN 0.571 nan 8.310 nan 0.000 0.484 315 P HA -0.013 nan 4.420 nan 0.000 0.222 315 P C 1.212 178.353 177.300 -0.264 0.000 1.153 315 P CA 0.873 63.835 63.100 -0.230 0.000 0.798 315 P CB -0.146 31.359 31.700 -0.325 0.000 0.796 316 T N 0.767 115.145 114.554 -0.294 0.000 2.788 316 T HA -0.023 4.315 4.350 -0.020 0.000 0.268 316 T C 1.766 176.295 174.700 -0.286 0.000 1.044 316 T CA 1.138 63.034 62.100 -0.340 0.000 1.139 316 T CB -0.448 68.100 68.868 -0.533 0.000 0.867 316 T HN 0.128 nan 8.240 nan 0.000 0.454 317 L N -0.186 120.865 121.223 -0.286 0.000 2.590 317 L HA 0.358 4.686 4.340 -0.020 0.000 0.227 317 L C 1.626 178.363 176.870 -0.222 0.000 1.099 317 L CA 0.040 54.752 54.840 -0.212 0.000 0.872 317 L CB -0.206 41.743 42.059 -0.182 0.000 1.088 317 L HN 0.404 nan 8.230 nan 0.000 0.479 318 G N 1.803 110.422 108.800 -0.301 0.000 2.295 318 G HA2 -0.283 3.665 3.960 -0.020 0.000 0.287 318 G HA3 -0.283 3.665 3.960 -0.020 0.000 0.287 318 G C -0.078 174.650 174.900 -0.287 0.000 1.055 318 G CA 0.439 45.419 45.100 -0.200 0.000 0.922 318 G HN 0.418 nan 8.290 nan 0.000 0.503 319 K N -0.740 119.222 120.400 -0.730 0.000 2.508 319 K HA 0.589 4.897 4.320 -0.020 0.000 0.260 319 K C -0.272 175.888 176.600 -0.734 0.000 0.949 319 K CA -0.589 55.395 56.287 -0.505 0.000 0.834 319 K CB 1.911 34.258 32.500 -0.254 0.000 1.365 319 K HN 0.209 nan 8.250 nan 0.000 0.437 320 S N 2.923 118.485 115.700 -0.229 0.000 2.448 320 S HA 0.377 4.835 4.470 -0.020 0.000 0.279 320 S C -0.026 174.504 174.600 -0.117 0.000 1.195 320 S CA -0.756 57.414 58.200 -0.050 0.000 1.051 320 S CB -0.545 62.762 63.200 0.179 0.000 0.948 320 S HN 0.495 nan 8.310 nan 0.000 0.493 321 I N 2.223 122.654 120.570 -0.233 0.000 2.910 321 I HA 1.030 5.188 4.170 -0.020 0.000 0.310 321 I C -0.346 175.669 176.117 -0.170 0.000 1.043 321 I CA -1.224 59.895 61.300 -0.302 0.000 1.053 321 I CB 1.966 39.423 38.000 -0.906 0.000 1.242 321 I HN 0.702 nan 8.210 nan 0.000 0.452 322 A N 2.925 125.736 122.820 -0.015 0.000 2.586 322 A HA 0.746 5.054 4.320 -0.020 0.000 0.291 322 A C -2.127 175.597 177.584 0.233 0.000 1.062 322 A CA -0.507 51.577 52.037 0.078 0.000 0.666 322 A CB 1.449 20.488 19.000 0.065 0.000 1.281 322 A HN 0.576 nan 8.150 nan 0.000 0.421 323 L N 0.447 121.760 121.223 0.150 0.000 2.334 323 L HA 0.927 5.255 4.340 -0.020 0.000 0.273 323 L C 0.274 177.192 176.870 0.081 0.000 1.013 323 L CA -0.081 54.844 54.840 0.143 0.000 0.816 323 L CB 1.538 43.673 42.059 0.126 0.000 1.278 323 L HN 1.455 nan 8.230 nan 0.000 0.431 324 A N 3.143 126.005 122.820 0.068 0.000 2.488 324 A HA 0.651 4.959 4.320 -0.020 0.000 0.298 324 A C -1.793 175.814 177.584 0.038 0.000 1.044 324 A CA -0.506 51.559 52.037 0.047 0.000 0.693 324 A CB 1.398 20.431 19.000 0.055 0.000 1.272 324 A HN 0.515 nan 8.150 nan 0.000 0.402 325 L N 3.526 124.766 121.223 0.028 0.000 2.268 325 L HA 0.626 4.954 4.340 -0.020 0.000 0.289 325 L C -0.005 176.881 176.870 0.026 0.000 1.064 325 L CA 0.059 54.914 54.840 0.025 0.000 0.824 325 L CB 0.739 42.806 42.059 0.014 0.000 1.202 325 L HN 0.910 nan 8.230 nan 0.000 0.433 326 V N 1.706 121.637 119.914 0.029 0.000 3.155 326 V HA 0.794 4.902 4.120 -0.020 0.000 0.313 326 V C 0.141 176.251 176.094 0.026 0.000 1.162 326 V CA -0.395 61.922 62.300 0.028 0.000 1.048 326 V CB 1.447 33.288 31.823 0.030 0.000 1.092 326 V HN 0.809 nan 8.190 nan 0.000 0.447 327 S N 0.070 115.785 115.700 0.024 0.000 2.579 327 S HA 0.169 4.627 4.470 -0.020 0.000 0.275 327 S C 0.996 175.609 174.600 0.022 0.000 1.345 327 S CA 0.536 58.750 58.200 0.022 0.000 1.031 327 S CB 0.611 63.822 63.200 0.019 0.000 0.892 327 S HN 1.062 nan 8.310 nan 0.000 0.529 328 K N 1.248 121.660 120.400 0.021 0.000 2.218 328 K HA -0.154 4.154 4.320 -0.020 0.000 0.205 328 K C 1.994 178.603 176.600 0.015 0.000 1.046 328 K CA 1.726 58.024 56.287 0.019 0.000 0.933 328 K CB -0.602 31.908 32.500 0.017 0.000 0.728 328 K HN 0.838 nan 8.250 nan 0.000 0.454 329 S N -0.250 115.459 115.700 0.014 0.000 2.555 329 S HA 0.015 4.473 4.470 -0.020 0.000 0.230 329 S C 0.618 175.226 174.600 0.012 0.000 0.978 329 S CA -0.199 58.008 58.200 0.011 0.000 0.934 329 S CB -0.104 63.102 63.200 0.011 0.000 0.766 329 S HN 0.008 nan 8.310 nan 0.000 0.533 330 V N 3.584 123.507 119.914 0.014 0.000 2.555 330 V HA 0.276 4.384 4.120 -0.020 0.000 0.286 330 V C 0.326 176.426 176.094 0.010 0.000 1.044 330 V CA -0.338 61.971 62.300 0.014 0.000 1.026 330 V CB 0.512 32.346 31.823 0.019 0.000 0.981 330 V HN 0.595 nan 8.190 nan 0.000 0.480 331 K N 4.706 125.110 120.400 0.007 0.000 2.328 331 K HA 0.674 4.982 4.320 -0.020 0.000 0.246 331 K C -0.732 175.867 176.600 -0.002 0.000 0.955 331 K CA -0.986 55.302 56.287 0.001 0.000 0.817 331 K CB 2.004 34.504 32.500 0.001 0.000 1.208 331 K HN 0.381 nan 8.250 nan 0.000 0.432 332 I N 1.997 122.561 120.570 -0.010 0.000 2.821 332 I HA -0.058 4.100 4.170 -0.020 0.000 0.294 332 I C 1.120 177.231 176.117 -0.010 0.000 1.210 332 I CA 1.795 63.084 61.300 -0.017 0.000 1.430 332 I CB 0.032 38.015 38.000 -0.028 0.000 1.356 332 I HN 1.160 nan 8.210 nan 0.000 0.563 333 G N 3.959 112.755 108.800 -0.006 0.000 2.218 333 G HA2 -0.195 3.753 3.960 -0.020 0.000 0.216 333 G HA3 -0.195 3.753 3.960 -0.020 0.000 0.216 333 G C 0.029 174.933 174.900 0.007 0.000 0.994 333 G CA -0.534 44.566 45.100 -0.000 0.000 0.637 333 G HN 0.558 nan 8.290 nan 0.000 0.505 334 D N 1.261 121.667 120.400 0.009 0.000 2.399 334 D HA 0.409 5.038 4.640 -0.020 0.000 0.241 334 D C 0.476 176.789 176.300 0.022 0.000 1.133 334 D CA 0.468 54.477 54.000 0.015 0.000 0.890 334 D CB 0.623 41.433 40.800 0.016 0.000 1.201 334 D HN 0.140 nan 8.370 nan 0.000 0.432 335 Q N 1.699 121.513 119.800 0.023 0.000 2.368 335 Q HA 0.397 4.725 4.340 -0.020 0.000 0.256 335 Q C -0.103 175.917 176.000 0.035 0.000 0.980 335 Q CA -0.315 55.506 55.803 0.029 0.000 0.887 335 Q CB 1.399 30.151 28.738 0.024 0.000 1.221 335 Q HN 0.366 nan 8.270 nan 0.000 0.458 336 L N -0.015 121.235 121.223 0.045 0.000 2.299 336 L HA 0.861 5.189 4.340 -0.020 0.000 0.268 336 L C 0.549 177.458 176.870 0.065 0.000 1.012 336 L CA -1.247 53.625 54.840 0.053 0.000 0.816 336 L CB 1.667 43.761 42.059 0.059 0.000 1.355 336 L HN 0.575 nan 8.230 nan 0.000 0.457 337 G N -0.292 108.552 108.800 0.073 0.000 2.643 337 G HA2 0.579 4.527 3.960 -0.020 0.000 0.305 337 G HA3 0.579 4.527 3.960 -0.020 0.000 0.305 337 G C -1.553 173.420 174.900 0.121 0.000 1.387 337 G CA -0.258 44.896 45.100 0.089 0.000 0.982 337 G HN 0.198 nan 8.290 nan 0.000 0.501 338 V N 2.692 122.718 119.914 0.186 0.000 2.347 338 V HA 0.268 4.377 4.120 -0.020 0.000 0.280 338 V C 0.223 176.487 176.094 0.283 0.000 1.021 338 V CA -0.717 61.728 62.300 0.242 0.000 0.847 338 V CB 1.524 33.567 31.823 0.367 0.000 0.990 338 V HN 0.557 nan 8.190 nan 0.000 0.444 339 V N 6.410 126.401 119.914 0.128 0.000 2.415 339 V HA 0.270 4.378 4.120 -0.020 0.000 0.267 339 V C 0.033 176.036 176.094 -0.151 0.000 1.042 339 V CA 0.060 62.393 62.300 0.054 0.000 1.000 339 V CB -0.093 31.722 31.823 -0.013 0.000 1.015 339 V HN 0.558 nan 8.190 nan 0.000 0.478 340 F N 5.881 125.662 119.950 -0.282 0.000 2.380 340 F HA 0.480 4.996 4.527 -0.019 0.000 0.321 340 F C -1.709 173.848 175.800 -0.405 0.000 1.103 340 F CA -2.602 55.095 58.000 -0.505 0.000 1.067 340 F CB 0.402 39.282 39.000 -0.200 0.000 1.265 340 F HN 0.314 nan 8.300 nan 0.000 0.517 341 P HA 0.122 nan 4.420 nan 0.000 0.260 341 P C 0.275 177.556 177.300 -0.032 0.000 1.172 341 P CA 1.384 64.407 63.100 -0.129 0.000 0.760 341 P CB 0.112 31.781 31.700 -0.052 0.000 0.773 342 G N 2.942 111.722 108.800 -0.033 0.000 2.131 342 G HA2 -0.037 3.912 3.960 -0.020 0.000 0.223 342 G HA3 -0.037 3.912 3.960 -0.020 0.000 0.223 342 G C 0.818 175.713 174.900 -0.009 0.000 0.990 342 G CA 0.200 45.293 45.100 -0.011 0.000 0.671 342 G HN 0.987 nan 8.290 nan 0.000 0.521 343 G N -0.709 108.080 108.800 -0.018 0.000 2.166 343 G HA2 -0.324 3.624 3.960 -0.020 0.000 0.260 343 G HA3 -0.324 3.624 3.960 -0.020 0.000 0.260 343 G C 0.396 175.302 174.900 0.011 0.000 0.986 343 G CA 1.141 46.237 45.100 -0.007 0.000 0.683 343 G HN 1.090 nan 8.290 nan 0.000 0.527 344 K N 0.253 120.666 120.400 0.022 0.000 2.363 344 K HA 0.396 4.705 4.320 -0.020 0.000 0.289 344 K C 0.665 177.297 176.600 0.054 0.000 1.063 344 K CA -0.233 56.067 56.287 0.021 0.000 0.967 344 K CB 0.734 33.236 32.500 0.003 0.000 0.987 344 K HN 0.273 nan 8.250 nan 0.000 0.473 345 L N 3.580 124.823 121.223 0.032 0.000 2.349 345 L HA 0.205 4.533 4.340 -0.020 0.000 0.275 345 L C -0.353 176.528 176.870 0.019 0.000 1.115 345 L CA -0.539 54.335 54.840 0.056 0.000 0.820 345 L CB 1.099 43.181 42.059 0.038 0.000 1.135 345 L HN 0.294 nan 8.230 nan 0.000 0.445 346 V N 3.476 123.432 119.914 0.070 0.000 2.483 346 V HA 0.236 4.344 4.120 -0.020 0.000 0.297 346 V C -0.049 176.091 176.094 0.077 0.000 1.027 346 V CA -0.854 61.448 62.300 0.004 0.000 0.855 346 V CB 1.783 33.527 31.823 -0.131 0.000 0.995 346 V HN 0.684 nan 8.190 nan 0.000 0.424 347 E N 2.333 122.558 120.200 0.041 0.000 2.415 347 E HA 0.550 4.888 4.350 -0.020 0.000 0.262 347 E C -0.093 176.552 176.600 0.074 0.000 1.038 347 E CA 0.143 56.575 56.400 0.053 0.000 0.921 347 E CB 1.140 30.859 29.700 0.031 0.000 0.950 347 E HN 0.894 nan 8.360 nan 0.000 0.438 348 A N 2.828 125.694 122.820 0.078 0.000 2.549 348 A HA 0.519 4.827 4.320 -0.020 0.000 0.297 348 A C -1.845 175.781 177.584 0.069 0.000 1.061 348 A CA -0.698 51.391 52.037 0.088 0.000 0.690 348 A CB 1.231 20.301 19.000 0.117 0.000 1.287 348 A HN 0.404 nan 8.150 nan 0.000 0.402 349 L N 2.251 123.515 121.223 0.068 0.000 2.322 349 L HA 0.690 5.018 4.340 -0.020 0.000 0.281 349 L C -0.756 176.145 176.870 0.052 0.000 1.014 349 L CA -0.406 54.465 54.840 0.051 0.000 0.815 349 L CB 1.811 43.895 42.059 0.042 0.000 1.247 349 L HN 0.470 nan 8.230 nan 0.000 0.421 350 V N 6.123 126.056 119.914 0.032 0.000 2.470 350 V HA 0.387 4.495 4.120 -0.020 0.000 0.276 350 V C 0.223 176.309 176.094 -0.013 0.000 1.040 350 V CA -0.026 62.282 62.300 0.013 0.000 1.008 350 V CB 0.939 32.766 31.823 0.007 0.000 0.990 350 V HN 0.674 nan 8.190 nan 0.000 0.477 351 V N 2.457 122.342 119.914 -0.049 0.000 3.046 351 V HA 0.628 4.736 4.120 -0.020 0.000 0.316 351 V C -0.095 175.906 176.094 -0.154 0.000 1.104 351 V CA -1.412 60.838 62.300 -0.084 0.000 1.006 351 V CB 1.749 33.530 31.823 -0.070 0.000 1.058 351 V HN 0.740 nan 8.190 nan 0.000 0.440 352 K N 1.571 121.890 120.400 -0.134 0.000 2.382 352 K HA 0.257 4.565 4.320 -0.020 0.000 0.275 352 K C -0.129 176.334 176.600 -0.227 0.000 1.009 352 K CA -0.215 55.986 56.287 -0.144 0.000 0.970 352 K CB 0.483 32.924 32.500 -0.098 0.000 0.934 352 K HN 0.783 nan 8.250 nan 0.000 0.479 353 K N 4.538 124.812 120.400 -0.211 0.000 2.174 353 K HA 0.295 4.603 4.320 -0.020 0.000 0.275 353 K C -2.023 174.481 176.600 -0.161 0.000 1.015 353 K CA -1.614 54.527 56.287 -0.244 0.000 0.933 353 K CB 0.992 33.389 32.500 -0.170 0.000 1.025 353 K HN 0.573 nan 8.250 nan 0.000 0.463 354 P HA 0.201 nan 4.420 nan 0.000 0.283 354 P C 0.081 177.284 177.300 -0.163 0.000 1.278 354 P CA -0.583 62.414 63.100 -0.171 0.000 0.834 354 P CB 0.574 32.218 31.700 -0.094 0.000 1.150 355 F N -0.716 119.211 119.950 -0.040 0.000 2.102 355 F HA -0.067 4.448 4.527 -0.020 0.000 0.298 355 F C 1.321 177.153 175.800 0.053 0.000 1.105 355 F CA 1.605 59.597 58.000 -0.013 0.000 1.239 355 F CB -0.359 38.622 39.000 -0.032 0.000 0.991 355 F HN 0.278 nan 8.300 nan 0.000 0.474 356 Y N -0.650 119.694 120.300 0.073 0.000 2.544 356 Y HA 0.556 5.093 4.550 -0.020 0.000 0.342 356 Y C -0.830 175.030 175.900 -0.067 0.000 1.062 356 Y CA -1.932 56.159 58.100 -0.014 0.000 1.023 356 Y CB 1.302 39.745 38.460 -0.028 0.000 1.308 356 Y HN -0.206 nan 8.280 nan 0.000 0.457 357 R N 3.294 123.245 120.500 -0.915 0.000 2.514 357 R HA 0.595 4.923 4.340 -0.020 0.000 0.296 357 R C -0.475 175.229 176.300 -0.994 0.000 1.012 357 R CA -0.297 55.388 56.100 -0.691 0.000 0.897 357 R CB 1.420 31.494 30.300 -0.376 0.000 1.184 357 R HN 0.976 nan 8.270 nan 0.000 0.440 358 G N 0.129 108.579 108.800 -0.583 0.000 3.182 358 G HA2 0.015 3.963 3.960 -0.020 0.000 0.167 358 G HA3 0.015 3.963 3.960 -0.020 0.000 0.167 358 G C 0.474 175.275 174.900 -0.165 0.000 1.537 358 G CA 0.093 45.022 45.100 -0.284 0.000 1.046 358 G HN 0.582 nan 8.290 nan 0.000 0.580 359 S N -0.794 114.865 115.700 -0.067 0.000 2.650 359 S HA 0.160 4.618 4.470 -0.020 0.000 0.219 359 S C 0.997 175.533 174.600 -0.106 0.000 0.960 359 S CA -0.011 58.147 58.200 -0.070 0.000 0.925 359 S CB -0.230 62.956 63.200 -0.023 0.000 0.775 359 S HN 0.512 nan 8.310 nan 0.000 0.525 360 V N 2.571 122.410 119.914 -0.125 0.000 2.928 360 V HA 0.105 4.213 4.120 -0.020 0.000 0.307 360 V C 0.628 176.507 176.094 -0.357 0.000 1.105 360 V CA 0.060 62.236 62.300 -0.207 0.000 1.223 360 V CB 0.300 32.036 31.823 -0.145 0.000 0.930 360 V HN 0.546 nan 8.190 nan 0.000 0.499 361 R N 4.384 124.538 120.500 -0.576 0.000 2.524 361 R HA 0.472 4.800 4.340 -0.020 0.000 0.236 361 R C 0.627 176.504 176.300 -0.704 0.000 1.240 361 R CA -0.363 55.428 56.100 -0.515 0.000 1.111 361 R CB 0.228 30.358 30.300 -0.283 0.000 1.436 361 R HN 0.932 nan 8.270 nan 0.000 0.573 362 R N 0.000 120.329 120.500 -0.285 0.000 2.786 362 R HA 0.000 4.328 4.340 -0.020 0.000 0.208 362 R CA 0.000 56.059 56.100 -0.068 0.000 0.921 362 R CB 0.000 30.436 30.300 0.226 0.000 0.687 362 R HN 0.000 nan 8.270 nan 0.000 0.535