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 1v0j_1_B DATA FIRST_RESID 4 DATA SEQUENCE MTARFDLFVV GSGFFGLTIA ERVATQLDKR VLVLERRPHI GGNAYSEAEP DATA SEQUENCE QTGIEVHKYG AHLFHTSNKR VWDYVRQFTD FTDYRHRVFA MHNGQAYQFP DATA SEQUENCE MGLGLVSQFF GKYFTPEQAR QLIAEQAAEI DTADXXXXEE KAISLIGRPL DATA SEQUENCE YEAFVKGYTA KQWQTDPKEL PAANITRLPV RYTFDNRYFS DTYEGLPTDG DATA SEQUENCE YTAWLQNMAA DHRIEVRLNT DWFDVRGQLR PGSPAAPVVY TGPLDRYFDY DATA SEQUENCE AEGRLGWRTL DFEVEVLPIG DFQGTAVMNY NDLDVPYTRI HEFRHFHPER DATA SEQUENCE DYPTDKTVIM REYSRFAEDD DEPYYPINTE ADRALLATYR ARAKSETASS DATA SEQUENCE KVLFGGRLGT YQYLDMHMAI ASALNMYDNV LAPHLRDGVP LL 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.303 176.300 0.006 0.000 1.140 4 M CA 0.000 55.306 55.300 0.010 0.000 0.988 4 M CB 0.000 32.611 32.600 0.018 0.000 1.302 5 T N 3.359 117.911 114.554 -0.003 0.000 2.817 5 T HA 0.452 4.802 4.350 -0.001 0.000 0.295 5 T C 0.372 175.062 174.700 -0.016 0.000 0.958 5 T CA 0.044 62.135 62.100 -0.015 0.000 1.157 5 T CB 0.561 69.413 68.868 -0.027 0.000 0.898 5 T HN 0.597 nan 8.240 nan 0.000 0.536 6 A N 3.093 125.902 122.820 -0.019 0.000 2.351 6 A HA 0.462 4.782 4.320 -0.001 0.000 0.257 6 A C 1.441 178.967 177.584 -0.097 0.000 1.087 6 A CA -0.560 51.465 52.037 -0.020 0.000 0.798 6 A CB 0.388 19.389 19.000 0.001 0.000 1.033 6 A HN 0.870 nan 8.150 nan 0.000 0.488 7 R N 0.131 120.545 120.500 -0.144 0.000 2.140 7 R HA 0.240 4.580 4.340 -0.001 0.000 0.213 7 R C -0.803 175.043 176.300 -0.756 0.000 1.059 7 R CA 1.129 56.968 56.100 -0.434 0.000 1.000 7 R CB -0.024 30.006 30.300 -0.451 0.000 0.910 7 R HN 0.633 nan 8.270 nan 0.000 0.455 8 F N -0.907 118.971 119.950 -0.120 0.000 2.599 8 F HA 0.312 4.838 4.527 -0.001 0.000 0.311 8 F C 0.396 176.035 175.800 -0.268 0.000 1.076 8 F CA -1.027 56.822 58.000 -0.253 0.000 0.937 8 F CB 2.183 40.883 39.000 -0.501 0.000 1.282 8 F HN -0.170 nan 8.300 nan 0.000 0.460 9 D N 1.017 121.394 120.400 -0.039 0.000 2.327 9 D HA 0.159 4.798 4.640 -0.001 0.000 0.205 9 D C -0.110 176.134 176.300 -0.095 0.000 0.989 9 D CA 0.998 54.966 54.000 -0.052 0.000 0.873 9 D CB 1.315 42.102 40.800 -0.023 0.000 0.955 9 D HN 0.138 nan 8.370 nan 0.000 0.515 10 L N 0.188 121.284 121.223 -0.211 0.000 2.505 10 L HA 0.334 4.674 4.340 -0.001 0.000 0.259 10 L C -1.671 174.932 176.870 -0.445 0.000 0.952 10 L CA -0.584 54.123 54.840 -0.221 0.000 0.840 10 L CB 2.345 44.347 42.059 -0.094 0.000 1.358 10 L HN -0.268 nan 8.230 nan 0.000 0.409 11 F N 2.830 122.718 119.950 -0.102 0.000 2.458 11 F HA 0.598 5.125 4.527 -0.001 0.000 0.336 11 F C 0.006 175.614 175.800 -0.320 0.000 1.114 11 F CA -0.768 57.088 58.000 -0.240 0.000 0.987 11 F CB 2.108 40.942 39.000 -0.276 0.000 1.130 11 F HN -0.030 nan 8.300 nan 0.000 0.458 12 V N 4.140 123.963 119.914 -0.153 0.000 2.487 12 V HA 0.420 4.539 4.120 -0.001 0.000 0.298 12 V C -0.654 175.263 176.094 -0.294 0.000 1.028 12 V CA -0.862 61.311 62.300 -0.211 0.000 0.860 12 V CB 1.906 33.642 31.823 -0.144 0.000 0.991 12 V HN 0.472 nan 8.190 nan 0.000 0.427 13 V N 4.067 123.747 119.914 -0.391 0.000 2.333 13 V HA 0.882 5.002 4.120 -0.001 0.000 0.274 13 V C 0.568 176.464 176.094 -0.331 0.000 1.028 13 V CA 0.331 62.385 62.300 -0.410 0.000 0.851 13 V CB 0.726 32.218 31.823 -0.551 0.000 1.000 13 V HN 1.323 nan 8.190 nan 0.000 0.456 14 G N 3.966 112.618 108.800 -0.246 0.000 3.067 14 G HA2 -0.039 3.921 3.960 -0.001 0.000 0.686 14 G HA3 -0.039 3.921 3.960 -0.001 0.000 0.686 14 G C -0.091 174.702 174.900 -0.179 0.000 1.119 14 G CA -0.259 44.708 45.100 -0.221 0.000 0.790 14 G HN 1.394 nan 8.290 nan 0.000 0.605 15 S N 1.392 116.987 115.700 -0.174 0.000 2.484 15 S HA 0.633 5.103 4.470 -0.001 0.000 0.242 15 S C 1.157 175.636 174.600 -0.201 0.000 1.158 15 S CA 0.606 58.702 58.200 -0.173 0.000 1.162 15 S CB 0.626 63.727 63.200 -0.166 0.000 0.850 15 S HN 1.910 nan 8.310 nan 0.000 0.477 16 G N 0.372 109.068 108.800 -0.173 0.000 2.563 16 G HA2 0.486 4.446 3.960 -0.001 0.000 0.283 16 G HA3 0.486 4.446 3.960 -0.001 0.000 0.283 16 G C 0.256 175.066 174.900 -0.150 0.000 1.309 16 G CA -0.983 44.011 45.100 -0.176 0.000 1.022 16 G HN 0.324 nan 8.290 nan 0.000 0.501 17 F N -1.150 118.745 119.950 -0.091 0.000 2.192 17 F HA -0.091 4.435 4.527 -0.001 0.000 0.301 17 F C 2.151 177.926 175.800 -0.041 0.000 1.079 17 F CA 1.383 59.324 58.000 -0.098 0.000 1.303 17 F CB -0.120 38.834 39.000 -0.077 0.000 1.024 17 F HN 0.442 nan 8.300 nan 0.000 0.494 18 F N 0.501 120.494 119.950 0.072 0.000 2.051 18 F HA -0.088 4.439 4.527 -0.001 0.000 0.296 18 F C 2.454 178.228 175.800 -0.043 0.000 1.122 18 F CA 1.841 59.846 58.000 0.007 0.000 1.201 18 F CB -0.950 38.031 39.000 -0.033 0.000 0.978 18 F HN -0.107 nan 8.300 nan 0.000 0.472 19 G N 0.313 109.212 108.800 0.166 0.000 2.408 19 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.217 19 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.217 19 G C 1.682 176.530 174.900 -0.088 0.000 1.150 19 G CA 0.989 46.108 45.100 0.032 0.000 0.776 19 G HN 0.412 nan 8.290 nan 0.000 0.542 20 L N 0.432 121.584 121.223 -0.117 0.000 2.156 20 L HA -0.033 4.307 4.340 -0.001 0.000 0.208 20 L C 3.117 179.906 176.870 -0.136 0.000 1.095 20 L CA 1.186 55.931 54.840 -0.158 0.000 0.770 20 L CB -0.647 41.271 42.059 -0.236 0.000 0.914 20 L HN 0.156 nan 8.230 nan 0.000 0.439 21 T N 0.336 114.830 114.554 -0.100 0.000 2.643 21 T HA -0.150 4.199 4.350 -0.001 0.000 0.264 21 T C 1.994 176.566 174.700 -0.213 0.000 1.045 21 T CA 1.112 63.157 62.100 -0.091 0.000 1.155 21 T CB -0.078 68.712 68.868 -0.130 0.000 0.863 21 T HN 0.029 nan 8.240 nan 0.000 0.420 22 I N 1.947 122.350 120.570 -0.279 0.000 2.113 22 I HA -0.264 3.906 4.170 -0.001 0.000 0.242 22 I C 2.894 178.914 176.117 -0.161 0.000 1.057 22 I CA 1.732 62.900 61.300 -0.220 0.000 1.314 22 I CB -1.684 36.224 38.000 -0.154 0.000 1.022 22 I HN 0.222 nan 8.210 nan 0.000 0.408 23 A N -0.009 122.730 122.820 -0.134 0.000 1.865 23 A HA -0.242 4.078 4.320 -0.001 0.000 0.217 23 A C 2.356 179.875 177.584 -0.108 0.000 1.191 23 A CA 1.927 53.895 52.037 -0.114 0.000 0.623 23 A CB -0.683 18.247 19.000 -0.117 0.000 0.826 23 A HN 0.493 nan 8.150 nan 0.000 0.444 24 E N -0.122 120.014 120.200 -0.107 0.000 2.110 24 E HA -0.197 4.153 4.350 -0.001 0.000 0.193 24 E C 2.164 178.730 176.600 -0.057 0.000 0.988 24 E CA 0.895 57.263 56.400 -0.055 0.000 0.804 24 E CB -0.231 29.444 29.700 -0.043 0.000 0.745 24 E HN 0.408 nan 8.360 nan 0.000 0.458 25 R N 0.254 120.641 120.500 -0.189 0.000 2.066 25 R HA -0.045 4.295 4.340 -0.001 0.000 0.232 25 R C 2.573 178.683 176.300 -0.316 0.000 1.131 25 R CA 0.971 56.817 56.100 -0.424 0.000 0.955 25 R CB -1.065 28.575 30.300 -1.101 0.000 0.851 25 R HN 0.142 nan 8.270 nan 0.000 0.432 26 V N 1.445 121.243 119.914 -0.194 0.000 2.295 26 V HA -0.228 3.891 4.120 -0.001 0.000 0.246 26 V C 2.572 178.667 176.094 0.001 0.000 1.049 26 V CA 1.907 64.219 62.300 0.020 0.000 1.024 26 V CB -0.904 30.947 31.823 0.048 0.000 0.648 26 V HN 0.326 nan 8.190 nan 0.000 0.447 27 A N -0.498 122.298 122.820 -0.039 0.000 1.858 27 A HA -0.233 4.086 4.320 -0.001 0.000 0.216 27 A C 2.414 179.984 177.584 -0.024 0.000 1.190 27 A CA 2.692 54.702 52.037 -0.045 0.000 0.617 27 A CB -0.997 17.962 19.000 -0.068 0.000 0.827 27 A HN 0.488 nan 8.150 nan 0.000 0.443 28 T N -0.487 114.063 114.554 -0.007 0.000 2.770 28 T HA -0.070 4.280 4.350 -0.001 0.000 0.263 28 T C 2.018 176.742 174.700 0.039 0.000 1.039 28 T CA 1.463 63.577 62.100 0.023 0.000 1.142 28 T CB -0.136 68.765 68.868 0.054 0.000 0.868 28 T HN 0.440 nan 8.240 nan 0.000 0.435 29 Q N 0.132 119.961 119.800 0.049 0.000 2.376 29 Q HA 0.291 4.631 4.340 -0.001 0.000 0.206 29 Q C 1.882 177.950 176.000 0.112 0.000 0.921 29 Q CA 0.540 56.401 55.803 0.096 0.000 0.911 29 Q CB 0.252 29.079 28.738 0.149 0.000 1.032 29 Q HN 0.451 nan 8.270 nan 0.000 0.510 30 L N -0.047 121.239 121.223 0.106 0.000 2.701 30 L HA 0.154 4.494 4.340 -0.001 0.000 0.238 30 L C -0.063 176.834 176.870 0.046 0.000 1.106 30 L CA -0.069 54.824 54.840 0.088 0.000 0.898 30 L CB 0.493 42.623 42.059 0.118 0.000 1.188 30 L HN 0.059 nan 8.230 nan 0.000 0.508 31 D N 1.664 122.084 120.400 0.032 0.000 2.718 31 D HA -0.142 4.498 4.640 -0.001 0.000 0.242 31 D C -0.348 175.950 176.300 -0.004 0.000 1.123 31 D CA 0.642 54.648 54.000 0.010 0.000 0.690 31 D CB -0.238 40.574 40.800 0.019 0.000 1.059 31 D HN 0.053 nan 8.370 nan 0.000 0.429 32 K N 0.647 121.041 120.400 -0.010 0.000 2.281 32 K HA 0.560 4.879 4.320 -0.001 0.000 0.242 32 K C 0.495 177.073 176.600 -0.036 0.000 0.971 32 K CA -0.775 55.502 56.287 -0.016 0.000 0.834 32 K CB 1.006 33.507 32.500 0.001 0.000 1.181 32 K HN 0.117 nan 8.250 nan 0.000 0.435 33 R N 0.658 121.142 120.500 -0.026 0.000 2.234 33 R HA 0.374 4.714 4.340 -0.001 0.000 0.324 33 R C -0.372 175.962 176.300 0.056 0.000 1.054 33 R CA -0.521 55.584 56.100 0.008 0.000 0.912 33 R CB 0.742 31.045 30.300 0.005 0.000 1.030 33 R HN 0.178 nan 8.270 nan 0.000 0.455 34 V N 4.810 124.740 119.914 0.026 0.000 2.495 34 V HA 0.320 4.439 4.120 -0.001 0.000 0.298 34 V C -0.769 175.245 176.094 -0.134 0.000 1.031 34 V CA -0.962 61.297 62.300 -0.069 0.000 0.871 34 V CB 1.786 33.556 31.823 -0.088 0.000 0.988 34 V HN 0.490 nan 8.190 nan 0.000 0.432 35 L N 6.179 127.179 121.223 -0.371 0.000 2.287 35 L HA 0.653 4.993 4.340 -0.001 0.000 0.287 35 L C -0.455 176.279 176.870 -0.226 0.000 1.022 35 L CA 0.059 54.624 54.840 -0.457 0.000 0.814 35 L CB 1.643 43.093 42.059 -1.015 0.000 1.217 35 L HN 0.466 nan 8.230 nan 0.000 0.420 36 V N 6.693 126.508 119.914 -0.166 0.000 2.350 36 V HA 0.372 4.491 4.120 -0.001 0.000 0.276 36 V C -0.046 175.981 176.094 -0.111 0.000 1.028 36 V CA -0.497 61.720 62.300 -0.137 0.000 0.860 36 V CB 1.189 32.934 31.823 -0.130 0.000 0.990 36 V HN 0.562 nan 8.190 nan 0.000 0.453 37 L N 4.679 125.841 121.223 -0.101 0.000 2.275 37 L HA 0.650 4.990 4.340 -0.001 0.000 0.288 37 L C -0.060 176.756 176.870 -0.090 0.000 1.046 37 L CA -0.064 54.743 54.840 -0.054 0.000 0.805 37 L CB 1.187 43.277 42.059 0.052 0.000 1.193 37 L HN 0.635 nan 8.230 nan 0.000 0.426 38 E N 2.486 122.632 120.200 -0.090 0.000 2.218 38 E HA 0.287 4.637 4.350 -0.001 0.000 0.263 38 E C 0.478 177.009 176.600 -0.115 0.000 0.879 38 E CA -0.701 55.626 56.400 -0.122 0.000 0.762 38 E CB 1.175 30.788 29.700 -0.145 0.000 1.166 38 E HN 0.503 nan 8.360 nan 0.000 0.415 39 R N 3.858 124.288 120.500 -0.116 0.000 2.236 39 R HA 0.184 4.524 4.340 -0.001 0.000 0.208 39 R C 0.148 176.361 176.300 -0.145 0.000 1.036 39 R CA 0.214 56.255 56.100 -0.098 0.000 1.001 39 R CB 0.169 30.435 30.300 -0.057 0.000 0.896 39 R HN 0.265 nan 8.270 nan 0.000 0.464 40 R N 0.948 121.312 120.500 -0.227 0.000 2.543 40 R HA 0.187 4.527 4.340 -0.001 0.000 0.268 40 R C -1.879 174.199 176.300 -0.371 0.000 1.067 40 R CA -2.097 53.795 56.100 -0.347 0.000 1.142 40 R CB 0.471 30.441 30.300 -0.550 0.000 1.110 40 R HN -0.052 nan 8.270 nan 0.000 0.549 41 P HA -0.073 nan 4.420 nan 0.000 0.239 41 P C -0.873 176.277 177.300 -0.251 0.000 1.184 41 P CA 1.196 64.140 63.100 -0.260 0.000 0.760 41 P CB 0.039 31.653 31.700 -0.143 0.000 0.884 42 H N -2.227 116.689 119.070 -0.257 0.000 3.037 42 H HA 0.381 4.937 4.556 -0.001 0.000 0.355 42 H C -0.195 174.964 175.328 -0.282 0.000 1.263 42 H CA -1.384 54.462 56.048 -0.337 0.000 1.129 42 H CB 0.897 30.194 29.762 -0.775 0.000 1.861 42 H HN -0.183 nan 8.280 nan 0.000 0.546 43 I N -1.633 118.924 120.570 -0.022 0.000 3.079 43 I HA 0.552 4.722 4.170 -0.001 0.000 0.295 43 I C 1.173 177.296 176.117 0.009 0.000 1.094 43 I CA 0.332 61.603 61.300 -0.049 0.000 1.295 43 I CB 0.810 38.761 38.000 -0.081 0.000 1.443 43 I HN 0.982 nan 8.210 nan 0.000 0.607 44 G N 0.971 109.698 108.800 -0.122 0.000 2.201 44 G HA2 0.039 3.999 3.960 -0.001 0.000 0.212 44 G HA3 0.039 3.999 3.960 -0.001 0.000 0.212 44 G C 0.882 175.666 174.900 -0.195 0.000 0.994 44 G CA 0.061 45.034 45.100 -0.212 0.000 0.644 44 G HN 2.050 nan 8.290 nan 0.000 0.508 45 G N 0.869 109.586 108.800 -0.139 0.000 2.634 45 G HA2 -0.400 3.560 3.960 -0.001 0.000 0.309 45 G HA3 -0.400 3.560 3.960 -0.001 0.000 0.309 45 G C 0.844 175.621 174.900 -0.205 0.000 1.265 45 G CA 1.014 46.003 45.100 -0.185 0.000 0.998 45 G HN 1.060 nan 8.290 nan 0.000 0.551 46 N N 1.463 120.033 118.700 -0.216 0.000 2.463 46 N HA 0.231 4.971 4.740 -0.001 0.000 0.181 46 N C 2.093 177.507 175.510 -0.160 0.000 1.078 46 N CA 1.277 54.202 53.050 -0.208 0.000 0.902 46 N CB -0.176 38.328 38.487 0.028 0.000 0.970 46 N HN 0.833 nan 8.380 nan 0.000 0.451 47 A N -0.208 122.442 122.820 -0.283 0.000 2.238 47 A HA -0.040 4.280 4.320 -0.001 0.000 0.208 47 A C 0.401 177.727 177.584 -0.430 0.000 1.177 47 A CA -0.330 51.302 52.037 -0.675 0.000 0.804 47 A CB -0.638 18.150 19.000 -0.353 0.000 0.823 47 A HN 0.308 nan 8.150 nan 0.000 0.482 48 Y N 2.542 122.693 120.300 -0.247 0.000 2.721 48 Y HA 0.230 4.780 4.550 -0.001 0.000 0.329 48 Y C 0.675 176.442 175.900 -0.222 0.000 1.211 48 Y CA 0.147 58.134 58.100 -0.188 0.000 1.512 48 Y CB 0.278 38.651 38.460 -0.144 0.000 1.249 48 Y HN 0.268 nan 8.280 nan 0.000 0.549 49 S N 4.865 120.106 115.700 -0.765 0.000 2.607 49 S HA 0.720 5.190 4.470 -0.001 0.000 0.303 49 S C -1.008 173.030 174.600 -0.936 0.000 1.086 49 S CA -0.972 56.843 58.200 -0.642 0.000 0.995 49 S CB 2.463 65.570 63.200 -0.155 0.000 1.084 49 S HN 0.802 nan 8.310 nan 0.000 0.507 50 E N -0.278 119.574 120.200 -0.581 0.000 2.392 50 E HA 0.568 4.917 4.350 -0.001 0.000 0.279 50 E C -1.286 175.165 176.600 -0.247 0.000 0.964 50 E CA -1.064 55.085 56.400 -0.418 0.000 0.777 50 E CB 2.090 31.581 29.700 -0.349 0.000 1.249 50 E HN 0.986 nan 8.360 nan 0.000 0.449 51 A N 3.142 125.864 122.820 -0.163 0.000 2.451 51 A HA 0.125 4.444 4.320 -0.001 0.000 0.266 51 A C 0.176 177.690 177.584 -0.118 0.000 1.119 51 A CA -0.077 51.888 52.037 -0.119 0.000 0.786 51 A CB 0.492 19.449 19.000 -0.071 0.000 1.061 51 A HN 0.510 nan 8.150 nan 0.000 0.503 52 E N 4.567 124.686 120.200 -0.135 0.000 2.376 52 E HA 0.072 4.422 4.350 -0.001 0.000 0.266 52 E C -1.417 175.135 176.600 -0.080 0.000 1.009 52 E CA -1.608 54.725 56.400 -0.112 0.000 0.902 52 E CB 0.875 30.500 29.700 -0.125 0.000 0.972 52 E HN 0.470 nan 8.360 nan 0.000 0.439 53 P HA -0.211 nan 4.420 nan 0.000 0.210 53 P C 0.972 178.250 177.300 -0.037 0.000 1.189 53 P CA 1.396 64.472 63.100 -0.040 0.000 0.920 53 P CB 0.094 31.777 31.700 -0.029 0.000 0.782 54 Q N -0.465 119.314 119.800 -0.035 0.000 2.182 54 Q HA -0.199 4.140 4.340 -0.001 0.000 0.213 54 Q C 2.146 178.125 176.000 -0.036 0.000 1.000 54 Q CA 2.785 58.569 55.803 -0.031 0.000 0.889 54 Q CB -1.025 27.695 28.738 -0.030 0.000 0.932 54 Q HN 0.484 nan 8.270 nan 0.000 0.415 55 T N -5.515 109.004 114.554 -0.058 0.000 3.000 55 T HA 0.367 4.717 4.350 -0.001 0.000 0.248 55 T C 1.384 176.036 174.700 -0.079 0.000 1.034 55 T CA 0.608 62.663 62.100 -0.075 0.000 1.060 55 T CB 0.926 69.722 68.868 -0.120 0.000 0.983 55 T HN 0.471 nan 8.240 nan 0.000 0.482 56 G N 1.651 110.404 108.800 -0.079 0.000 2.176 56 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.253 56 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.253 56 G C 0.033 174.872 174.900 -0.101 0.000 0.979 56 G CA 0.090 45.161 45.100 -0.047 0.000 0.641 56 G HN 0.676 nan 8.290 nan 0.000 0.530 57 I N 1.361 121.760 120.570 -0.286 0.000 2.471 57 I HA 0.222 4.392 4.170 -0.001 0.000 0.286 57 I C 0.901 176.882 176.117 -0.227 0.000 1.079 57 I CA -0.285 60.702 61.300 -0.522 0.000 1.398 57 I CB 1.078 38.672 38.000 -0.677 0.000 1.403 57 I HN 0.226 nan 8.210 nan 0.000 0.530 58 E N 5.638 125.797 120.200 -0.069 0.000 2.351 58 E HA 0.179 4.528 4.350 -0.001 0.000 0.266 58 E C -1.153 175.303 176.600 -0.240 0.000 1.031 58 E CA -0.253 56.104 56.400 -0.072 0.000 0.911 58 E CB 0.762 30.488 29.700 0.043 0.000 0.986 58 E HN 0.330 nan 8.360 nan 0.000 0.446 59 V N 5.657 125.302 119.914 -0.449 0.000 2.435 59 V HA 0.115 4.235 4.120 -0.001 0.000 0.290 59 V C -0.519 175.174 176.094 -0.668 0.000 1.030 59 V CA -0.851 60.862 62.300 -0.978 0.000 0.881 59 V CB 1.334 32.743 31.823 -0.689 0.000 0.983 59 V HN 0.681 nan 8.190 nan 0.000 0.445 60 H N 4.325 122.833 119.070 -0.937 0.000 3.015 60 H HA 0.154 4.710 4.556 -0.001 0.000 0.268 60 H C 1.016 176.081 175.328 -0.438 0.000 1.113 60 H CA -0.080 55.728 56.048 -0.399 0.000 1.479 60 H CB 0.486 30.263 29.762 0.025 0.000 1.493 60 H HN 0.601 nan 8.280 nan 0.000 0.486 61 K N 2.964 123.148 120.400 -0.359 0.000 2.147 61 K HA -0.124 4.196 4.320 -0.001 0.000 0.205 61 K C -0.183 175.898 176.600 -0.864 0.000 1.049 61 K CA 1.290 57.241 56.287 -0.559 0.000 0.936 61 K CB 0.259 32.416 32.500 -0.571 0.000 0.722 61 K HN 0.512 nan 8.250 nan 0.000 0.446 62 Y N 0.276 120.337 120.300 -0.399 0.000 2.722 62 Y HA 0.328 4.878 4.550 -0.001 0.000 0.314 62 Y C 0.256 175.810 175.900 -0.577 0.000 1.008 62 Y CA -0.111 57.627 58.100 -0.604 0.000 1.294 62 Y CB 1.108 39.561 38.460 -0.012 0.000 1.231 62 Y HN 0.221 nan 8.280 nan 0.000 0.558 63 G N 0.544 109.016 108.800 -0.547 0.000 2.663 63 G HA2 0.119 4.079 3.960 -0.001 0.000 0.686 63 G HA3 0.119 4.079 3.960 -0.001 0.000 0.686 63 G C -0.392 174.681 174.900 0.290 0.000 1.246 63 G CA -0.897 44.187 45.100 -0.026 0.000 0.795 63 G HN 0.621 nan 8.290 nan 0.000 0.627 64 A N 1.769 124.664 122.820 0.126 0.000 2.520 64 A HA 0.530 4.850 4.320 -0.001 0.000 0.245 64 A C 0.414 178.299 177.584 0.501 0.000 1.072 64 A CA 0.489 52.853 52.037 0.545 0.000 0.761 64 A CB -0.028 19.252 19.000 0.465 0.000 1.004 64 A HN 0.885 nan 8.150 nan 0.000 0.499 65 H N 3.325 122.565 119.070 0.284 0.000 2.708 65 H HA 0.313 4.869 4.556 -0.001 0.000 0.320 65 H C -1.129 174.253 175.328 0.090 0.000 0.991 65 H CA -0.746 55.279 56.048 -0.037 0.000 1.243 65 H CB 1.180 30.583 29.762 -0.598 0.000 1.446 65 H HN 0.382 nan 8.280 nan 0.000 0.502 66 L N 4.471 125.838 121.223 0.240 0.000 2.296 66 L HA 0.244 4.583 4.340 -0.001 0.000 0.286 66 L C -0.078 177.005 176.870 0.356 0.000 1.023 66 L CA -0.599 54.408 54.840 0.278 0.000 0.812 66 L CB 0.618 42.795 42.059 0.196 0.000 1.223 66 L HN 0.454 nan 8.230 nan 0.000 0.421 67 F N 5.170 125.342 119.950 0.371 0.000 2.410 67 F HA 0.460 4.987 4.527 -0.000 0.000 0.348 67 F C 0.366 176.217 175.800 0.086 0.000 1.106 67 F CA 0.110 58.282 58.000 0.286 0.000 1.163 67 F CB 0.281 39.594 39.000 0.522 0.000 1.129 67 F HN 0.602 nan 8.300 nan 0.000 0.516 68 H N 2.361 120.786 119.070 -1.075 0.000 3.112 68 H HA 0.490 5.046 4.556 -0.001 0.000 0.347 68 H C -1.730 172.840 175.328 -1.263 0.000 1.188 68 H CA -0.908 54.592 56.048 -0.913 0.000 1.240 68 H CB 1.531 30.837 29.762 -0.760 0.000 1.920 68 H HN 0.629 nan 8.280 nan 0.000 0.535 69 T N 0.698 114.800 114.554 -0.753 0.000 2.886 69 T HA 0.336 4.686 4.350 -0.001 0.000 0.330 69 T C -0.345 174.217 174.700 -0.229 0.000 1.488 69 T CA -0.180 61.570 62.100 -0.584 0.000 1.054 69 T CB 1.389 70.091 68.868 -0.276 0.000 1.348 69 T HN 0.593 nan 8.240 nan 0.000 0.489 70 S N 2.148 117.784 115.700 -0.107 0.000 2.559 70 S HA 0.245 4.715 4.470 -0.001 0.000 0.226 70 S C 0.433 175.089 174.600 0.092 0.000 1.000 70 S CA -0.461 57.693 58.200 -0.077 0.000 0.948 70 S CB -0.038 63.112 63.200 -0.084 0.000 0.870 70 S HN 0.618 nan 8.310 nan 0.000 0.497 71 N N 2.322 121.122 118.700 0.168 0.000 2.420 71 N HA 0.166 4.906 4.740 -0.001 0.000 0.249 71 N C 0.701 176.389 175.510 0.297 0.000 1.033 71 N CA 0.034 53.209 53.050 0.207 0.000 0.944 71 N CB 1.260 39.860 38.487 0.189 0.000 1.113 71 N HN -0.052 nan 8.380 nan 0.000 0.502 72 K N 3.941 124.515 120.400 0.291 0.000 2.148 72 K HA 0.000 4.320 4.320 -0.001 0.000 0.204 72 K C 1.824 178.552 176.600 0.214 0.000 1.050 72 K CA 1.123 57.583 56.287 0.288 0.000 0.942 72 K CB -0.046 32.609 32.500 0.258 0.000 0.724 72 K HN 0.511 nan 8.250 nan 0.000 0.446 73 R N -0.018 120.592 120.500 0.182 0.000 2.083 73 R HA -0.116 4.223 4.340 -0.001 0.000 0.237 73 R C 1.868 178.295 176.300 0.211 0.000 1.137 73 R CA 1.854 58.049 56.100 0.158 0.000 0.951 73 R CB -0.364 30.009 30.300 0.121 0.000 0.851 73 R HN 0.107 nan 8.270 nan 0.000 0.434 74 V N 0.189 120.255 119.914 0.253 0.000 2.295 74 V HA -0.277 3.843 4.120 -0.001 0.000 0.246 74 V C 2.093 178.431 176.094 0.406 0.000 1.049 74 V CA 1.926 64.436 62.300 0.350 0.000 1.024 74 V CB -0.801 31.233 31.823 0.351 0.000 0.648 74 V HN 0.560 nan 8.190 nan 0.000 0.447 75 W N 1.178 122.543 121.300 0.109 0.000 2.363 75 W HA -0.238 4.421 4.660 -0.000 0.000 0.296 75 W C 2.281 178.741 176.519 -0.098 0.000 1.212 75 W CA 1.981 59.287 57.345 -0.066 0.000 1.260 75 W CB -0.088 29.140 29.460 -0.386 0.000 1.131 75 W HN 0.448 nan 8.180 nan 0.000 0.530 76 D N -0.410 119.980 120.400 -0.016 0.000 2.097 76 D HA -0.279 4.360 4.640 -0.001 0.000 0.197 76 D C 1.958 178.221 176.300 -0.062 0.000 0.984 76 D CA 1.702 55.641 54.000 -0.102 0.000 0.826 76 D CB -1.009 39.801 40.800 0.017 0.000 0.973 76 D HN 0.206 nan 8.370 nan 0.000 0.460 77 Y N 1.120 121.409 120.300 -0.019 0.000 2.114 77 Y HA -0.193 4.356 4.550 -0.000 0.000 0.284 77 Y C 2.349 178.302 175.900 0.088 0.000 1.143 77 Y CA 2.600 60.728 58.100 0.048 0.000 1.135 77 Y CB -0.783 37.767 38.460 0.149 0.000 0.980 77 Y HN -0.002 nan 8.280 nan 0.000 0.499 78 V N -0.620 119.342 119.914 0.080 0.000 2.594 78 V HA -0.230 3.890 4.120 -0.001 0.000 0.253 78 V C 2.001 177.924 176.094 -0.285 0.000 1.069 78 V CA 2.115 64.438 62.300 0.039 0.000 1.082 78 V CB -0.841 31.056 31.823 0.123 0.000 0.680 78 V HN 0.320 nan 8.190 nan 0.000 0.469 79 R N -0.015 120.238 120.500 -0.412 0.000 2.316 79 R HA 0.076 4.416 4.340 -0.001 0.000 0.202 79 R C 2.295 178.287 176.300 -0.513 0.000 1.029 79 R CA 0.779 56.577 56.100 -0.503 0.000 1.018 79 R CB -0.328 29.612 30.300 -0.601 0.000 0.888 79 R HN 0.658 nan 8.270 nan 0.000 0.471 80 Q N -1.037 118.368 119.800 -0.657 0.000 2.369 80 Q HA -0.054 4.286 4.340 -0.001 0.000 0.206 80 Q C 0.508 175.932 176.000 -0.960 0.000 0.963 80 Q CA 1.065 56.331 55.803 -0.894 0.000 0.894 80 Q CB 0.301 28.252 28.738 -1.312 0.000 0.965 80 Q HN 0.388 nan 8.270 nan 0.000 0.475 81 F N -1.896 117.857 119.950 -0.330 0.000 2.789 81 F HA 0.256 4.782 4.527 -0.001 0.000 0.320 81 F C 0.679 176.266 175.800 -0.354 0.000 1.079 81 F CA -0.190 57.664 58.000 -0.242 0.000 1.205 81 F CB 1.418 40.389 39.000 -0.049 0.000 1.046 81 F HN -0.242 nan 8.300 nan 0.000 0.586 82 T N -0.551 113.722 114.554 -0.468 0.000 2.885 82 T HA 0.253 4.602 4.350 -0.001 0.000 0.322 82 T C -1.716 172.565 174.700 -0.698 0.000 1.387 82 T CA -0.740 60.962 62.100 -0.663 0.000 1.041 82 T CB 1.333 69.522 68.868 -1.132 0.000 1.287 82 T HN -0.232 nan 8.240 nan 0.000 0.491 83 D N 1.273 121.329 120.400 -0.575 0.000 2.348 83 D HA 0.506 5.145 4.640 -0.001 0.000 0.249 83 D C -0.647 175.252 176.300 -0.669 0.000 1.110 83 D CA 0.119 53.846 54.000 -0.455 0.000 0.967 83 D CB 0.606 41.255 40.800 -0.252 0.000 1.139 83 D HN 0.335 nan 8.370 nan 0.000 0.466 84 F N -0.033 119.778 119.950 -0.232 0.000 2.495 84 F HA 0.225 4.752 4.527 -0.001 0.000 0.327 84 F C 1.218 177.058 175.800 0.067 0.000 1.103 84 F CA -0.695 57.266 58.000 -0.065 0.000 0.949 84 F CB 1.772 40.822 39.000 0.083 0.000 1.142 84 F HN -0.021 nan 8.300 nan 0.000 0.457 85 T N 1.085 115.800 114.554 0.268 0.000 2.734 85 T HA -0.028 4.322 4.350 -0.001 0.000 0.314 85 T C 0.580 175.472 174.700 0.320 0.000 1.057 85 T CA 0.061 62.318 62.100 0.262 0.000 1.047 85 T CB 0.295 69.318 68.868 0.259 0.000 0.991 85 T HN 0.509 nan 8.240 nan 0.000 0.540 86 D N 0.321 120.882 120.400 0.270 0.000 2.336 86 D HA 0.071 4.711 4.640 -0.001 0.000 0.228 86 D C -0.125 176.330 176.300 0.259 0.000 1.120 86 D CA -0.016 54.131 54.000 0.245 0.000 0.839 86 D CB -0.275 40.632 40.800 0.178 0.000 0.932 86 D HN 0.489 nan 8.370 nan 0.000 0.509 87 Y N 2.012 122.432 120.300 0.200 0.000 2.810 87 Y HA -0.073 4.476 4.550 -0.001 0.000 0.332 87 Y C 0.200 176.241 175.900 0.234 0.000 1.243 87 Y CA 0.442 58.671 58.100 0.216 0.000 1.537 87 Y CB 0.298 38.888 38.460 0.216 0.000 1.265 87 Y HN -0.246 nan 8.280 nan 0.000 0.572 88 R N 5.132 125.355 120.500 -0.463 0.000 2.435 88 R HA 0.119 4.459 4.340 -0.001 0.000 0.308 88 R C -1.350 174.666 176.300 -0.473 0.000 0.975 88 R CA -1.065 54.866 56.100 -0.280 0.000 0.867 88 R CB 0.743 30.985 30.300 -0.096 0.000 1.171 88 R HN 0.706 nan 8.270 nan 0.000 0.470 89 H N 2.793 121.703 119.070 -0.267 0.000 2.803 89 H HA 0.191 4.746 4.556 -0.001 0.000 0.330 89 H C -0.449 174.871 175.328 -0.013 0.000 1.057 89 H CA 0.668 56.702 56.048 -0.023 0.000 1.458 89 H CB 0.521 30.531 29.762 0.414 0.000 1.470 89 H HN 0.343 nan 8.280 nan 0.000 0.560 90 R N 3.370 123.608 120.500 -0.437 0.000 2.621 90 R HA 0.495 4.835 4.340 -0.001 0.000 0.284 90 R C -1.469 174.550 176.300 -0.467 0.000 0.998 90 R CA -1.071 54.822 56.100 -0.345 0.000 0.895 90 R CB 2.287 32.499 30.300 -0.146 0.000 1.195 90 R HN 0.329 nan 8.270 nan 0.000 0.450 91 V N 3.262 122.951 119.914 -0.375 0.000 2.628 91 V HA 0.572 4.692 4.120 -0.001 0.000 0.306 91 V C -0.847 175.096 176.094 -0.252 0.000 1.045 91 V CA -0.675 61.480 62.300 -0.242 0.000 0.905 91 V CB 1.660 33.330 31.823 -0.254 0.000 0.997 91 V HN 0.505 nan 8.190 nan 0.000 0.436 92 F N 1.639 121.521 119.950 -0.112 0.000 2.507 92 F HA 0.828 5.354 4.527 -0.001 0.000 0.327 92 F C 0.435 176.095 175.800 -0.233 0.000 1.068 92 F CA -0.677 57.265 58.000 -0.096 0.000 0.965 92 F CB 1.911 40.850 39.000 -0.102 0.000 1.192 92 F HN 0.544 nan 8.300 nan 0.000 0.476 93 A N 2.649 125.455 122.820 -0.024 0.000 2.331 93 A HA 0.757 5.077 4.320 -0.001 0.000 0.320 93 A C -1.102 176.511 177.584 0.049 0.000 1.138 93 A CA -0.639 51.286 52.037 -0.187 0.000 0.790 93 A CB 1.086 19.877 19.000 -0.349 0.000 1.206 93 A HN 0.730 nan 8.150 nan 0.000 0.470 94 M N 2.810 122.325 119.600 -0.142 0.000 2.129 94 M HA 0.477 4.956 4.480 -0.001 0.000 0.348 94 M C -0.888 175.481 176.300 0.115 0.000 1.116 94 M CA -0.011 55.232 55.300 -0.095 0.000 1.022 94 M CB 0.488 32.755 32.600 -0.554 0.000 1.599 94 M HN 0.822 nan 8.290 nan 0.000 0.449 95 H N 3.839 123.011 119.070 0.170 0.000 2.782 95 H HA 0.383 4.939 4.556 -0.001 0.000 0.347 95 H C -0.207 175.199 175.328 0.129 0.000 1.038 95 H CA -0.279 55.804 56.048 0.058 0.000 1.255 95 H CB 0.720 30.347 29.762 -0.226 0.000 1.623 95 H HN 0.781 nan 8.280 nan 0.000 0.525 96 N N 3.516 121.978 118.700 -0.396 0.000 2.721 96 N HA -0.182 4.557 4.740 -0.001 0.000 0.249 96 N C 0.890 176.316 175.510 -0.141 0.000 1.072 96 N CA 2.191 55.015 53.050 -0.377 0.000 0.710 96 N CB -1.268 36.786 38.487 -0.722 0.000 0.993 96 N HN 1.415 nan 8.380 nan 0.000 0.547 97 G N -1.846 106.927 108.800 -0.045 0.000 2.157 97 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.248 97 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.248 97 G C -0.273 174.611 174.900 -0.026 0.000 0.979 97 G CA 0.701 45.791 45.100 -0.016 0.000 0.650 97 G HN 0.836 nan 8.290 nan 0.000 0.529 98 Q N 0.151 119.946 119.800 -0.008 0.000 2.347 98 Q HA 0.777 5.117 4.340 -0.001 0.000 0.271 98 Q C -0.228 175.713 176.000 -0.097 0.000 1.064 98 Q CA 0.180 55.928 55.803 -0.091 0.000 0.800 98 Q CB 1.736 30.392 28.738 -0.137 0.000 1.304 98 Q HN 1.214 nan 8.270 nan 0.000 0.438 99 A N 3.759 126.463 122.820 -0.192 0.000 2.289 99 A HA 0.634 4.953 4.320 -0.001 0.000 0.298 99 A C -1.404 176.088 177.584 -0.153 0.000 1.208 99 A CA -0.167 51.812 52.037 -0.097 0.000 0.845 99 A CB 0.090 19.018 19.000 -0.121 0.000 1.125 99 A HN 0.676 nan 8.150 nan 0.000 0.517 100 Y N 0.828 121.259 120.300 0.219 0.000 2.429 100 Y HA 0.366 4.916 4.550 -0.001 0.000 0.342 100 Y C 0.686 176.685 175.900 0.165 0.000 1.004 100 Y CA -0.405 57.812 58.100 0.194 0.000 1.075 100 Y CB 1.608 40.145 38.460 0.128 0.000 1.214 100 Y HN 0.732 nan 8.280 nan 0.000 0.455 101 Q N 2.101 122.021 119.800 0.200 0.000 2.361 101 Q HA 0.245 4.585 4.340 -0.001 0.000 0.276 101 Q C -1.371 174.553 176.000 -0.125 0.000 1.022 101 Q CA 0.601 56.316 55.803 -0.146 0.000 0.898 101 Q CB 0.596 29.300 28.738 -0.055 0.000 1.246 101 Q HN 0.555 nan 8.270 nan 0.000 0.410 102 F N 3.139 122.808 119.950 -0.469 0.000 2.631 102 F HA 0.476 5.003 4.527 -0.001 0.000 0.308 102 F C -2.409 173.207 175.800 -0.306 0.000 1.097 102 F CA -2.272 55.509 58.000 -0.364 0.000 0.952 102 F CB 1.752 40.566 39.000 -0.310 0.000 1.307 102 F HN 0.416 nan 8.300 nan 0.000 0.450 103 P HA 0.145 nan 4.420 nan 0.000 0.275 103 P C -0.572 176.099 177.300 -1.049 0.000 1.270 103 P CA -0.342 61.817 63.100 -1.569 0.000 0.791 103 P CB 0.686 31.741 31.700 -1.075 0.000 1.089 104 M N -0.005 118.970 119.600 -1.041 0.000 2.290 104 M HA 0.289 4.769 4.480 -0.001 0.000 0.356 104 M C 0.936 176.917 176.300 -0.532 0.000 1.448 104 M CA 1.260 56.166 55.300 -0.657 0.000 0.993 104 M CB -0.749 31.530 32.600 -0.535 0.000 1.934 104 M HN 0.637 nan 8.290 nan 0.000 0.461 105 G N 1.822 110.358 108.800 -0.439 0.000 2.428 105 G HA2 0.330 4.290 3.960 -0.001 0.000 0.304 105 G HA3 0.330 4.290 3.960 -0.001 0.000 0.304 105 G C 0.032 174.727 174.900 -0.342 0.000 1.303 105 G CA -0.989 43.862 45.100 -0.416 0.000 0.825 105 G HN 0.635 nan 8.290 nan 0.000 0.484 106 L N 0.573 121.544 121.223 -0.420 0.000 2.079 106 L HA -0.028 4.312 4.340 -0.001 0.000 0.210 106 L C 2.949 179.609 176.870 -0.350 0.000 1.081 106 L CA 1.978 56.506 54.840 -0.521 0.000 0.752 106 L CB -0.577 40.839 42.059 -1.072 0.000 0.896 106 L HN 0.711 nan 8.230 nan 0.000 0.433 107 G N 0.103 108.778 108.800 -0.208 0.000 2.394 107 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.214 107 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.214 107 G C 1.640 176.629 174.900 0.148 0.000 1.176 107 G CA 0.618 45.813 45.100 0.159 0.000 0.786 107 G HN 0.283 nan 8.290 nan 0.000 0.533 108 L N 0.590 121.824 121.223 0.020 0.000 1.994 108 L HA -0.065 4.275 4.340 -0.001 0.000 0.208 108 L C 2.903 179.834 176.870 0.102 0.000 1.071 108 L CA 1.300 56.155 54.840 0.025 0.000 0.745 108 L CB -0.363 41.526 42.059 -0.284 0.000 0.892 108 L HN 0.088 nan 8.230 nan 0.000 0.431 109 V N 0.360 120.298 119.914 0.041 0.000 2.282 109 V HA -0.343 3.776 4.120 -0.001 0.000 0.249 109 V C 2.842 179.184 176.094 0.413 0.000 1.057 109 V CA 2.143 64.566 62.300 0.204 0.000 1.032 109 V CB -0.974 30.889 31.823 0.066 0.000 0.645 109 V HN 0.807 nan 8.190 nan 0.000 0.447 110 S N -0.717 115.201 115.700 0.364 0.000 2.383 110 S HA -0.246 4.224 4.470 -0.001 0.000 0.227 110 S C 1.885 176.734 174.600 0.414 0.000 1.026 110 S CA 1.395 59.874 58.200 0.465 0.000 0.981 110 S CB -0.420 63.051 63.200 0.451 0.000 0.818 110 S HN 0.693 nan 8.310 nan 0.000 0.472 111 Q N -0.253 119.780 119.800 0.387 0.000 2.046 111 Q HA -0.008 4.331 4.340 -0.001 0.000 0.200 111 Q C 1.948 178.238 176.000 0.482 0.000 0.975 111 Q CA 1.534 57.573 55.803 0.394 0.000 0.836 111 Q CB -0.326 28.673 28.738 0.436 0.000 0.896 111 Q HN 0.640 nan 8.270 nan 0.000 0.428 112 F N 0.172 120.317 119.950 0.324 0.000 2.113 112 F HA -0.146 4.380 4.527 -0.001 0.000 0.297 112 F C 1.407 177.172 175.800 -0.059 0.000 1.103 112 F CA 1.327 59.381 58.000 0.089 0.000 1.248 112 F CB -0.129 38.707 39.000 -0.273 0.000 0.999 112 F HN -0.048 nan 8.300 nan 0.000 0.475 113 F N 0.130 120.204 119.950 0.206 0.000 2.797 113 F HA 0.255 4.781 4.527 -0.001 0.000 0.302 113 F C 1.912 177.810 175.800 0.163 0.000 1.130 113 F CA 0.565 58.640 58.000 0.125 0.000 1.387 113 F CB -0.454 38.712 39.000 0.276 0.000 1.107 113 F HN 0.144 nan 8.300 nan 0.000 0.577 114 G N 1.558 110.541 108.800 0.305 0.000 2.153 114 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.252 114 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.252 114 G C 0.046 175.066 174.900 0.201 0.000 0.994 114 G CA 0.559 45.785 45.100 0.209 0.000 0.698 114 G HN 0.540 nan 8.290 nan 0.000 0.521 115 K N -1.713 118.846 120.400 0.265 0.000 2.568 115 K HA 0.567 4.886 4.320 -0.001 0.000 0.273 115 K C -0.634 176.053 176.600 0.144 0.000 0.951 115 K CA -1.371 54.995 56.287 0.133 0.000 0.854 115 K CB 1.248 33.728 32.500 -0.032 0.000 1.424 115 K HN 0.449 nan 8.250 nan 0.000 0.427 116 Y N 2.248 122.544 120.300 -0.006 0.000 2.465 116 Y HA 0.345 4.895 4.550 -0.001 0.000 0.331 116 Y C -1.465 174.351 175.900 -0.140 0.000 1.102 116 Y CA 0.022 58.159 58.100 0.062 0.000 1.358 116 Y CB 0.401 38.921 38.460 0.100 0.000 1.213 116 Y HN 0.470 nan 8.280 nan 0.000 0.525 117 F N 4.484 124.056 119.950 -0.631 0.000 2.449 117 F HA 0.277 4.803 4.527 -0.001 0.000 0.342 117 F C 0.661 175.904 175.800 -0.929 0.000 1.127 117 F CA -0.763 56.878 58.000 -0.599 0.000 0.975 117 F CB 1.452 40.296 39.000 -0.259 0.000 1.146 117 F HN 0.421 nan 8.300 nan 0.000 0.444 118 T N 5.051 119.238 114.554 -0.612 0.000 2.937 118 T HA 0.001 4.351 4.350 -0.001 0.000 0.316 118 T C -1.403 173.251 174.700 -0.076 0.000 1.079 118 T CA -0.625 61.327 62.100 -0.247 0.000 1.131 118 T CB 0.874 69.708 68.868 -0.056 0.000 1.000 118 T HN 0.351 nan 8.240 nan 0.000 0.549 119 P HA -0.164 nan 4.420 nan 0.000 0.217 119 P C 1.366 178.636 177.300 -0.050 0.000 1.158 119 P CA 1.066 64.179 63.100 0.023 0.000 0.887 119 P CB 0.235 31.969 31.700 0.055 0.000 0.792 120 E N -0.378 119.789 120.200 -0.055 0.000 2.072 120 E HA -0.170 4.180 4.350 -0.001 0.000 0.190 120 E C 2.107 178.655 176.600 -0.087 0.000 0.982 120 E CA 1.388 57.731 56.400 -0.096 0.000 0.803 120 E CB -0.810 28.854 29.700 -0.059 0.000 0.755 120 E HN 0.227 nan 8.360 nan 0.000 0.453 121 Q N -0.403 119.380 119.800 -0.027 0.000 2.135 121 Q HA -0.127 4.213 4.340 -0.001 0.000 0.204 121 Q C 2.088 178.115 176.000 0.044 0.000 0.981 121 Q CA 1.703 57.534 55.803 0.046 0.000 0.856 121 Q CB -0.230 28.576 28.738 0.115 0.000 0.902 121 Q HN 0.374 nan 8.270 nan 0.000 0.425 122 A N 0.760 123.582 122.820 0.004 0.000 1.968 122 A HA -0.135 4.185 4.320 -0.001 0.000 0.217 122 A C 1.921 179.451 177.584 -0.090 0.000 1.169 122 A CA 0.903 52.902 52.037 -0.065 0.000 0.638 122 A CB -0.251 18.779 19.000 0.050 0.000 0.812 122 A HN 0.184 nan 8.150 nan 0.000 0.446 123 R N -0.439 119.877 120.500 -0.307 0.000 2.081 123 R HA -0.163 4.176 4.340 -0.001 0.000 0.235 123 R C 2.421 178.565 176.300 -0.260 0.000 1.131 123 R CA 1.866 57.634 56.100 -0.553 0.000 0.960 123 R CB -0.288 29.623 30.300 -0.649 0.000 0.856 123 R HN 0.691 nan 8.270 nan 0.000 0.436 124 Q N 0.167 119.859 119.800 -0.180 0.000 2.123 124 Q HA -0.130 4.210 4.340 -0.001 0.000 0.199 124 Q C 2.145 178.074 176.000 -0.118 0.000 0.966 124 Q CA 0.867 56.597 55.803 -0.121 0.000 0.845 124 Q CB -0.107 28.582 28.738 -0.081 0.000 0.907 124 Q HN 0.187 nan 8.270 nan 0.000 0.439 125 L N 0.734 121.864 121.223 -0.155 0.000 1.989 125 L HA -0.189 4.151 4.340 -0.001 0.000 0.211 125 L C 1.976 178.734 176.870 -0.187 0.000 1.071 125 L CA 1.676 56.371 54.840 -0.241 0.000 0.749 125 L CB -0.327 41.422 42.059 -0.518 0.000 0.890 125 L HN 0.110 nan 8.230 nan 0.000 0.431 126 I N -0.075 120.418 120.570 -0.128 0.000 2.315 126 I HA -0.220 3.950 4.170 -0.001 0.000 0.248 126 I C 2.576 178.668 176.117 -0.042 0.000 1.117 126 I CA 1.336 62.608 61.300 -0.047 0.000 1.404 126 I CB -0.822 37.211 38.000 0.055 0.000 1.071 126 I HN 0.350 nan 8.210 nan 0.000 0.419 127 A N 0.067 122.849 122.820 -0.063 0.000 1.883 127 A HA -0.282 4.038 4.320 -0.001 0.000 0.217 127 A C 2.296 179.849 177.584 -0.052 0.000 1.186 127 A CA 2.164 54.166 52.037 -0.059 0.000 0.624 127 A CB -0.660 18.294 19.000 -0.076 0.000 0.822 127 A HN 0.422 nan 8.150 nan 0.000 0.444 128 E N 0.056 120.219 120.200 -0.063 0.000 2.051 128 E HA -0.204 4.145 4.350 -0.001 0.000 0.192 128 E C 2.136 178.711 176.600 -0.041 0.000 0.991 128 E CA 1.961 58.330 56.400 -0.053 0.000 0.799 128 E CB -0.404 29.260 29.700 -0.061 0.000 0.748 128 E HN 0.708 nan 8.360 nan 0.000 0.449 129 Q N -0.575 119.198 119.800 -0.045 0.000 2.119 129 Q HA -0.011 4.329 4.340 -0.001 0.000 0.201 129 Q C 2.041 178.038 176.000 -0.005 0.000 0.972 129 Q CA 1.299 57.093 55.803 -0.014 0.000 0.847 129 Q CB -0.164 28.578 28.738 0.007 0.000 0.903 129 Q HN 0.393 nan 8.270 nan 0.000 0.433 130 A N 0.548 123.360 122.820 -0.014 0.000 2.168 130 A HA 0.089 4.409 4.320 -0.001 0.000 0.215 130 A C 2.007 179.575 177.584 -0.027 0.000 1.152 130 A CA 1.022 53.047 52.037 -0.019 0.000 0.716 130 A CB -0.281 18.708 19.000 -0.018 0.000 0.794 130 A HN 0.345 nan 8.150 nan 0.000 0.465 131 A N -0.393 122.412 122.820 -0.026 0.000 2.206 131 A HA 0.026 4.345 4.320 -0.001 0.000 0.211 131 A C 1.743 179.312 177.584 -0.024 0.000 1.158 131 A CA 1.049 53.070 52.037 -0.027 0.000 0.761 131 A CB -0.371 18.613 19.000 -0.027 0.000 0.801 131 A HN 0.650 nan 8.150 nan 0.000 0.473 132 E N -0.357 119.830 120.200 -0.022 0.000 2.204 132 E HA -0.058 4.291 4.350 -0.001 0.000 0.195 132 E C -0.218 176.364 176.600 -0.029 0.000 0.990 132 E CA 0.666 57.054 56.400 -0.020 0.000 0.821 132 E CB 0.002 29.694 29.700 -0.012 0.000 0.750 132 E HN 0.616 nan 8.360 nan 0.000 0.477 133 I N 1.601 122.149 120.570 -0.038 0.000 2.534 133 I HA 0.166 4.335 4.170 -0.001 0.000 0.288 133 I C -1.220 174.872 176.117 -0.043 0.000 1.077 133 I CA -1.042 60.230 61.300 -0.045 0.000 1.051 133 I CB 1.937 39.897 38.000 -0.066 0.000 1.234 133 I HN -0.165 nan 8.210 nan 0.000 0.425 134 D N 3.679 124.056 120.400 -0.038 0.000 2.389 134 D HA 0.122 4.761 4.640 -0.001 0.000 0.247 134 D C 1.195 177.471 176.300 -0.039 0.000 1.128 134 D CA 0.225 54.205 54.000 -0.035 0.000 0.884 134 D CB 1.511 42.294 40.800 -0.029 0.000 1.194 134 D HN 0.461 nan 8.370 nan 0.000 0.441 135 T N 1.540 116.071 114.554 -0.038 0.000 2.720 135 T HA -0.186 4.164 4.350 -0.001 0.000 0.268 135 T C 1.862 176.540 174.700 -0.036 0.000 1.037 135 T CA 1.553 63.630 62.100 -0.039 0.000 1.144 135 T CB -0.087 68.760 68.868 -0.035 0.000 0.864 135 T HN 0.517 nan 8.240 nan 0.000 0.444 136 A N 0.871 123.673 122.820 -0.030 0.000 1.917 136 A HA -0.061 4.259 4.320 -0.001 0.000 0.219 136 A C 1.289 178.857 177.584 -0.027 0.000 1.182 136 A CA 1.421 53.443 52.037 -0.026 0.000 0.633 136 A CB -0.400 18.587 19.000 -0.022 0.000 0.819 136 A HN 0.487 nan 8.150 nan 0.000 0.448 143 E N -0.879 119.110 120.200 -0.351 0.000 2.271 143 E HA 0.062 4.411 4.350 -0.001 0.000 0.262 143 E C 0.288 176.760 176.600 -0.212 0.000 1.352 143 E CA -0.401 55.849 56.400 -0.249 0.000 0.906 143 E CB 0.468 30.043 29.700 -0.208 0.000 1.492 143 E HN 0.026 nan 8.360 nan 0.000 0.429 144 K N 1.031 121.345 120.400 -0.144 0.000 2.293 144 K HA -0.139 4.181 4.320 -0.001 0.000 0.204 144 K C 1.569 178.097 176.600 -0.120 0.000 1.045 144 K CA 2.288 58.508 56.287 -0.111 0.000 0.933 144 K CB -0.240 32.212 32.500 -0.080 0.000 0.736 144 K HN 0.445 nan 8.250 nan 0.000 0.463 145 A N 0.734 123.455 122.820 -0.166 0.000 1.855 145 A HA -0.094 4.226 4.320 -0.001 0.000 0.215 145 A C 2.144 179.636 177.584 -0.154 0.000 1.191 145 A CA 1.613 53.578 52.037 -0.120 0.000 0.613 145 A CB -0.598 18.384 19.000 -0.031 0.000 0.829 145 A HN 0.343 nan 8.150 nan 0.000 0.442 146 I N 0.386 120.761 120.570 -0.325 0.000 2.194 146 I HA -0.290 3.880 4.170 -0.001 0.000 0.246 146 I C 2.817 178.870 176.117 -0.106 0.000 1.093 146 I CA 1.736 62.907 61.300 -0.215 0.000 1.355 146 I CB -0.156 37.681 38.000 -0.271 0.000 1.046 146 I HN 0.483 nan 8.210 nan 0.000 0.413 147 S N 0.371 116.004 115.700 -0.111 0.000 2.469 147 S HA -0.092 4.377 4.470 -0.001 0.000 0.238 147 S C 1.769 176.339 174.600 -0.050 0.000 0.998 147 S CA 1.090 59.247 58.200 -0.072 0.000 0.957 147 S CB -0.168 62.988 63.200 -0.074 0.000 0.764 147 S HN 0.442 nan 8.310 nan 0.000 0.514 148 L N -0.016 121.180 121.223 -0.046 0.000 2.445 148 L HA 0.428 4.767 4.340 -0.001 0.000 0.207 148 L C 1.916 178.778 176.870 -0.014 0.000 1.053 148 L CA 0.572 55.395 54.840 -0.027 0.000 0.841 148 L CB 0.011 42.054 42.059 -0.027 0.000 1.074 148 L HN 0.436 nan 8.230 nan 0.000 0.479 149 I N -3.732 116.835 120.570 -0.005 0.000 4.240 149 I HA 0.589 4.758 4.170 -0.001 0.000 0.331 149 I C 0.718 176.858 176.117 0.038 0.000 1.381 149 I CA -0.183 61.124 61.300 0.011 0.000 1.136 149 I CB 0.548 38.554 38.000 0.010 0.000 1.137 149 I HN 0.092 nan 8.210 nan 0.000 0.411 150 G N 2.340 111.157 108.800 0.029 0.000 2.730 150 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.686 150 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.686 150 G C 0.199 175.156 174.900 0.095 0.000 1.343 150 G CA 0.134 45.264 45.100 0.050 0.000 0.826 150 G HN 0.491 nan 8.290 nan 0.000 0.582 151 R N 0.747 121.307 120.500 0.100 0.000 2.075 151 R HA 0.046 4.386 4.340 -0.001 0.000 0.226 151 R C -0.145 176.268 176.300 0.189 0.000 1.114 151 R CA 1.800 57.983 56.100 0.139 0.000 0.972 151 R CB -0.663 29.692 30.300 0.092 0.000 0.869 151 R HN 0.458 nan 8.270 nan 0.000 0.437 152 P HA -0.119 nan 4.420 nan 0.000 0.216 152 P C 1.081 178.422 177.300 0.069 0.000 1.153 152 P CA 1.191 64.442 63.100 0.251 0.000 0.848 152 P CB 0.010 31.992 31.700 0.469 0.000 0.787 153 L N -2.589 118.668 121.223 0.056 0.000 2.109 153 L HA -0.160 4.180 4.340 -0.001 0.000 0.207 153 L C 2.616 179.444 176.870 -0.070 0.000 1.086 153 L CA 1.256 56.024 54.840 -0.120 0.000 0.760 153 L CB -1.008 41.036 42.059 -0.025 0.000 0.910 153 L HN -0.057 nan 8.230 nan 0.000 0.437 154 Y N 1.488 121.742 120.300 -0.076 0.000 2.081 154 Y HA -0.306 4.244 4.550 -0.001 0.000 0.280 154 Y C 2.411 178.240 175.900 -0.118 0.000 1.163 154 Y CA 1.923 59.983 58.100 -0.066 0.000 1.135 154 Y CB -0.169 38.271 38.460 -0.033 0.000 0.970 154 Y HN 0.180 nan 8.280 nan 0.000 0.498 155 E N -0.374 119.711 120.200 -0.190 0.000 2.347 155 E HA -0.059 4.291 4.350 -0.001 0.000 0.196 155 E C 2.033 178.366 176.600 -0.446 0.000 1.008 155 E CA 0.533 56.760 56.400 -0.289 0.000 0.852 155 E CB -0.099 29.584 29.700 -0.028 0.000 0.783 155 E HN 0.602 nan 8.360 nan 0.000 0.505 156 A N 0.016 122.431 122.820 -0.674 0.000 1.924 156 A HA 0.086 4.405 4.320 -0.001 0.000 0.211 156 A C 1.440 178.104 177.584 -1.533 0.000 1.198 156 A CA 0.517 51.703 52.037 -1.418 0.000 0.657 156 A CB 0.009 17.865 19.000 -1.907 0.000 0.852 156 A HN 0.170 nan 8.150 nan 0.000 0.454 157 F N -2.151 117.437 119.950 -0.603 0.000 2.784 157 F HA 0.212 4.738 4.527 -0.001 0.000 0.323 157 F C 1.556 177.203 175.800 -0.255 0.000 1.085 157 F CA 0.201 57.945 58.000 -0.426 0.000 1.196 157 F CB 1.136 39.912 39.000 -0.373 0.000 1.053 157 F HN 0.005 nan 8.300 nan 0.000 0.578 158 V N -0.823 118.992 119.914 -0.166 0.000 3.090 158 V HA -0.001 4.118 4.120 -0.001 0.000 0.237 158 V C 2.099 178.055 176.094 -0.229 0.000 1.209 158 V CA 0.537 62.780 62.300 -0.095 0.000 1.209 158 V CB 0.082 31.911 31.823 0.011 0.000 0.971 158 V HN 0.058 nan 8.190 nan 0.000 0.477 159 K N 1.179 121.183 120.400 -0.659 0.000 1.978 159 K HA -0.164 4.155 4.320 -0.001 0.000 0.214 159 K C 2.114 178.600 176.600 -0.191 0.000 1.049 159 K CA 2.087 58.019 56.287 -0.591 0.000 0.939 159 K CB -0.793 31.218 32.500 -0.816 0.000 0.721 159 K HN 0.429 nan 8.250 nan 0.000 0.441 160 G N -0.105 108.599 108.800 -0.160 0.000 2.442 160 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.219 160 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.219 160 G C 1.423 176.354 174.900 0.051 0.000 1.141 160 G CA 1.002 46.077 45.100 -0.042 0.000 0.763 160 G HN 0.426 nan 8.290 nan 0.000 0.554 161 Y N 1.344 121.604 120.300 -0.066 0.000 2.109 161 Y HA -0.111 4.439 4.550 -0.001 0.000 0.285 161 Y C 3.199 179.133 175.900 0.056 0.000 1.131 161 Y CA 2.136 60.233 58.100 -0.006 0.000 1.121 161 Y CB -0.730 37.722 38.460 -0.013 0.000 0.987 161 Y HN 0.200 nan 8.280 nan 0.000 0.495 162 T N -0.382 114.236 114.554 0.106 0.000 3.007 162 T HA -0.062 4.288 4.350 -0.001 0.000 0.270 162 T C 1.880 176.671 174.700 0.151 0.000 1.107 162 T CA 1.125 63.301 62.100 0.128 0.000 1.118 162 T CB -0.551 68.421 68.868 0.173 0.000 0.889 162 T HN 0.400 nan 8.240 nan 0.000 0.506 163 A N 1.344 124.212 122.820 0.080 0.000 1.929 163 A HA 0.102 4.422 4.320 -0.001 0.000 0.216 163 A C 2.387 180.018 177.584 0.079 0.000 1.176 163 A CA 1.155 53.243 52.037 0.085 0.000 0.628 163 A CB -0.361 18.666 19.000 0.046 0.000 0.816 163 A HN 0.596 nan 8.150 nan 0.000 0.444 164 K N -0.243 120.168 120.400 0.020 0.000 2.097 164 K HA -0.134 4.185 4.320 -0.001 0.000 0.205 164 K C 2.278 178.869 176.600 -0.014 0.000 1.050 164 K CA 1.406 57.691 56.287 -0.003 0.000 0.938 164 K CB -0.187 32.288 32.500 -0.041 0.000 0.718 164 K HN 0.609 nan 8.250 nan 0.000 0.442 165 Q N -0.263 119.499 119.800 -0.064 0.000 1.967 165 Q HA -0.176 4.163 4.340 -0.001 0.000 0.202 165 Q C 1.782 177.771 176.000 -0.019 0.000 0.985 165 Q CA 1.733 57.487 55.803 -0.082 0.000 0.839 165 Q CB -0.193 28.480 28.738 -0.107 0.000 0.906 165 Q HN 0.429 nan 8.270 nan 0.000 0.423 166 W N 0.310 121.622 121.300 0.019 0.000 3.003 166 W HA 0.068 4.728 4.660 -0.001 0.000 0.257 166 W C 0.137 176.720 176.519 0.107 0.000 1.308 166 W CA -0.023 57.368 57.345 0.076 0.000 1.529 166 W CB 0.448 29.946 29.460 0.063 0.000 1.115 166 W HN 0.125 nan 8.180 nan 0.000 0.659 167 Q N 0.551 120.503 119.800 0.254 0.000 2.463 167 Q HA -0.173 4.167 4.340 -0.001 0.000 0.299 167 Q C -0.660 175.439 176.000 0.165 0.000 1.353 167 Q CA 1.445 57.355 55.803 0.178 0.000 0.828 167 Q CB -2.507 26.337 28.738 0.177 0.000 1.157 167 Q HN 0.238 nan 8.270 nan 0.000 0.436 168 T N -0.127 114.526 114.554 0.166 0.000 3.193 168 T HA 0.117 4.467 4.350 -0.001 0.000 0.332 168 T C -0.618 174.134 174.700 0.086 0.000 1.208 168 T CA -0.922 61.251 62.100 0.122 0.000 1.080 168 T CB 2.052 71.016 68.868 0.159 0.000 1.180 168 T HN 0.128 nan 8.240 nan 0.000 0.469 169 D N 3.004 123.437 120.400 0.054 0.000 2.583 169 D HA 0.004 4.644 4.640 -0.001 0.000 0.232 169 D C -1.362 174.960 176.300 0.037 0.000 1.128 169 D CA -1.096 52.930 54.000 0.044 0.000 0.859 169 D CB 1.300 42.120 40.800 0.032 0.000 1.169 169 D HN 0.109 nan 8.370 nan 0.000 0.481 170 P HA -0.069 nan 4.420 nan 0.000 0.223 170 P C 1.031 178.341 177.300 0.017 0.000 1.151 170 P CA 0.931 64.054 63.100 0.038 0.000 0.787 170 P CB 0.258 32.041 31.700 0.138 0.000 0.788 171 K N 0.022 120.439 120.400 0.030 0.000 2.209 171 K HA -0.146 4.173 4.320 -0.001 0.000 0.204 171 K C 1.490 178.083 176.600 -0.012 0.000 1.048 171 K CA 1.212 57.501 56.287 0.004 0.000 0.940 171 K CB -0.188 32.320 32.500 0.013 0.000 0.729 171 K HN 0.296 nan 8.250 nan 0.000 0.451 172 E N 0.122 120.317 120.200 -0.007 0.000 2.479 172 E HA 0.087 4.437 4.350 -0.001 0.000 0.193 172 E C -0.224 176.357 176.600 -0.032 0.000 1.049 172 E CA -0.091 56.303 56.400 -0.011 0.000 0.870 172 E CB 0.336 30.040 29.700 0.007 0.000 0.944 172 E HN 0.144 nan 8.360 nan 0.000 0.492 173 L N 2.252 123.433 121.223 -0.070 0.000 2.343 173 L HA 0.349 4.689 4.340 -0.001 0.000 0.275 173 L C -2.093 174.694 176.870 -0.139 0.000 1.056 173 L CA -2.518 52.236 54.840 -0.142 0.000 0.804 173 L CB 0.705 42.605 42.059 -0.266 0.000 1.203 173 L HN -0.150 nan 8.230 nan 0.000 0.440 174 P HA -0.033 nan 4.420 nan 0.000 0.262 174 P C 0.249 177.479 177.300 -0.118 0.000 1.182 174 P CA 0.016 63.049 63.100 -0.111 0.000 0.761 174 P CB 0.923 32.566 31.700 -0.096 0.000 0.795 175 A N 4.625 127.394 122.820 -0.085 0.000 1.948 175 A HA -0.209 4.110 4.320 -0.001 0.000 0.220 175 A C 2.155 179.697 177.584 -0.071 0.000 1.177 175 A CA 2.198 54.188 52.037 -0.078 0.000 0.636 175 A CB -1.375 17.588 19.000 -0.062 0.000 0.815 175 A HN 0.573 nan 8.150 nan 0.000 0.449 176 A N -0.442 122.342 122.820 -0.060 0.000 2.172 176 A HA -0.098 4.222 4.320 -0.001 0.000 0.216 176 A C 1.720 179.277 177.584 -0.045 0.000 1.154 176 A CA 1.442 53.454 52.037 -0.043 0.000 0.701 176 A CB -0.605 18.379 19.000 -0.028 0.000 0.789 176 A HN 0.537 nan 8.150 nan 0.000 0.465 177 N N -0.049 118.602 118.700 -0.082 0.000 2.223 177 N HA -0.033 4.707 4.740 -0.001 0.000 0.185 177 N C 0.266 175.747 175.510 -0.048 0.000 1.016 177 N CA 0.907 53.901 53.050 -0.093 0.000 0.863 177 N CB -0.225 38.118 38.487 -0.240 0.000 0.983 177 N HN 0.524 nan 8.380 nan 0.000 0.429 178 I N 0.060 120.602 120.570 -0.047 0.000 2.336 178 I HA 0.104 4.274 4.170 -0.001 0.000 0.292 178 I C 0.883 176.990 176.117 -0.016 0.000 0.991 178 I CA -0.235 61.054 61.300 -0.019 0.000 1.227 178 I CB 1.956 39.946 38.000 -0.017 0.000 1.366 178 I HN -0.059 nan 8.210 nan 0.000 0.466 179 T N 4.780 119.331 114.554 -0.004 0.000 3.031 179 T HA 0.198 4.547 4.350 -0.001 0.000 0.236 179 T C 0.679 175.373 174.700 -0.010 0.000 1.005 179 T CA 0.420 62.517 62.100 -0.005 0.000 1.230 179 T CB 0.130 69.001 68.868 0.005 0.000 0.913 179 T HN 0.417 nan 8.240 nan 0.000 0.419 180 R N 0.399 120.894 120.500 -0.009 0.000 2.664 180 R HA 0.679 5.019 4.340 -0.001 0.000 0.286 180 R C -1.495 174.791 176.300 -0.024 0.000 0.967 180 R CA -0.631 55.459 56.100 -0.018 0.000 0.933 180 R CB 1.459 31.747 30.300 -0.020 0.000 1.146 180 R HN 0.061 nan 8.270 nan 0.000 0.468 181 L N 3.428 124.630 121.223 -0.035 0.000 2.475 181 L HA 0.397 4.737 4.340 -0.001 0.000 0.253 181 L C -2.450 174.369 176.870 -0.085 0.000 1.483 181 L CA -1.687 53.123 54.840 -0.050 0.000 0.869 181 L CB 1.084 43.128 42.059 -0.023 0.000 1.086 181 L HN 0.543 nan 8.230 nan 0.000 0.514 182 P HA 0.292 nan 4.420 nan 0.000 0.278 182 P C -0.803 176.338 177.300 -0.265 0.000 1.238 182 P CA -0.187 62.821 63.100 -0.153 0.000 0.794 182 P CB 1.893 33.506 31.700 -0.145 0.000 0.955 183 V N 4.147 123.848 119.914 -0.355 0.000 2.435 183 V HA 0.308 4.427 4.120 -0.001 0.000 0.290 183 V C 0.958 176.513 176.094 -0.898 0.000 1.030 183 V CA -0.758 61.194 62.300 -0.581 0.000 0.881 183 V CB 1.059 32.559 31.823 -0.540 0.000 0.983 183 V HN 0.483 nan 8.190 nan 0.000 0.445 184 R N 3.356 123.437 120.500 -0.698 0.000 2.389 184 R HA 0.243 4.583 4.340 -0.001 0.000 0.295 184 R C -0.728 175.128 176.300 -0.739 0.000 1.075 184 R CA -0.034 55.707 56.100 -0.598 0.000 1.005 184 R CB 0.500 30.568 30.300 -0.387 0.000 0.987 184 R HN 0.690 nan 8.270 nan 0.000 0.452 185 Y N 1.054 121.265 120.300 -0.149 0.000 2.801 185 Y HA 0.095 4.645 4.550 -0.001 0.000 0.340 185 Y C 0.710 176.531 175.900 -0.130 0.000 1.088 185 Y CA -0.443 57.570 58.100 -0.146 0.000 1.444 185 Y CB 0.329 38.724 38.460 -0.110 0.000 1.251 185 Y HN 0.559 nan 8.280 nan 0.000 0.522 186 T N -5.467 109.024 114.554 -0.105 0.000 2.864 186 T HA 0.347 4.697 4.350 -0.001 0.000 0.289 186 T C 0.080 174.682 174.700 -0.163 0.000 1.082 186 T CA -0.670 61.397 62.100 -0.055 0.000 1.009 186 T CB 0.636 69.509 68.868 0.008 0.000 1.234 186 T HN 0.002 nan 8.240 nan 0.000 0.526 187 F N 0.337 120.292 119.950 0.008 0.000 2.811 187 F HA 0.228 4.755 4.527 -0.001 0.000 0.301 187 F C 1.252 177.022 175.800 -0.050 0.000 1.151 187 F CA -0.347 57.649 58.000 -0.006 0.000 1.412 187 F CB 0.018 39.037 39.000 0.031 0.000 1.113 187 F HN 0.546 nan 8.300 nan 0.000 0.579 188 D N 1.712 122.153 120.400 0.069 0.000 2.426 188 D HA -0.101 4.539 4.640 -0.001 0.000 0.261 188 D C 0.568 176.818 176.300 -0.084 0.000 1.245 188 D CA 0.371 54.365 54.000 -0.010 0.000 0.917 188 D CB 0.140 40.918 40.800 -0.036 0.000 1.123 188 D HN 0.258 nan 8.370 nan 0.000 0.508 189 N N 3.484 122.134 118.700 -0.083 0.000 2.291 189 N HA -0.017 4.722 4.740 -0.001 0.000 0.244 189 N C -0.015 175.412 175.510 -0.138 0.000 1.216 189 N CA -0.508 52.452 53.050 -0.150 0.000 0.879 189 N CB 0.038 38.423 38.487 -0.171 0.000 1.167 189 N HN 0.270 nan 8.380 nan 0.000 0.515 190 R N 0.674 121.112 120.500 -0.104 0.000 2.421 190 R HA -0.018 4.321 4.340 -0.001 0.000 0.305 190 R C 0.463 176.700 176.300 -0.106 0.000 1.039 190 R CA -0.283 55.770 56.100 -0.077 0.000 1.003 190 R CB 0.278 30.549 30.300 -0.049 0.000 0.959 190 R HN 0.149 nan 8.270 nan 0.000 0.427 191 Y N 4.927 125.075 120.300 -0.254 0.000 2.114 191 Y HA -0.125 4.425 4.550 -0.001 0.000 0.284 191 Y C -0.122 175.493 175.900 -0.476 0.000 1.143 191 Y CA 1.710 59.563 58.100 -0.411 0.000 1.135 191 Y CB 0.140 38.286 38.460 -0.522 0.000 0.980 191 Y HN 0.484 nan 8.280 nan 0.000 0.499 192 F N -1.214 118.759 119.950 0.037 0.000 2.399 192 F HA 0.258 4.785 4.527 -0.001 0.000 0.328 192 F C 1.367 177.078 175.800 -0.148 0.000 1.084 192 F CA -0.374 57.532 58.000 -0.156 0.000 1.053 192 F CB 1.348 40.148 39.000 -0.333 0.000 1.209 192 F HN -0.381 nan 8.300 nan 0.000 0.502 193 S N -0.489 115.244 115.700 0.055 0.000 2.540 193 S HA 0.070 4.540 4.470 -0.001 0.000 0.218 193 S C -0.190 174.384 174.600 -0.044 0.000 0.977 193 S CA -0.296 57.892 58.200 -0.020 0.000 0.918 193 S CB -0.305 62.874 63.200 -0.035 0.000 0.806 193 S HN 0.490 nan 8.310 nan 0.000 0.496 194 D N 1.495 121.871 120.400 -0.040 0.000 2.329 194 D HA 0.161 4.800 4.640 -0.001 0.000 0.246 194 D C 1.130 177.278 176.300 -0.253 0.000 1.111 194 D CA 0.171 54.093 54.000 -0.130 0.000 0.941 194 D CB 1.183 41.906 40.800 -0.128 0.000 1.169 194 D HN 0.030 nan 8.370 nan 0.000 0.441 195 T N 0.470 114.773 114.554 -0.418 0.000 2.720 195 T HA -0.155 4.195 4.350 -0.001 0.000 0.268 195 T C 0.477 174.618 174.700 -0.931 0.000 1.037 195 T CA 1.381 63.050 62.100 -0.719 0.000 1.144 195 T CB -0.198 68.046 68.868 -1.040 0.000 0.864 195 T HN 0.382 nan 8.240 nan 0.000 0.444 196 Y N 0.311 120.313 120.300 -0.497 0.000 2.429 196 Y HA 0.686 5.235 4.550 -0.001 0.000 0.342 196 Y C 0.148 175.672 175.900 -0.626 0.000 1.004 196 Y CA -1.242 56.336 58.100 -0.871 0.000 1.075 196 Y CB 1.680 39.008 38.460 -1.887 0.000 1.214 196 Y HN -0.013 nan 8.280 nan 0.000 0.455 197 E N 0.913 120.919 120.200 -0.324 0.000 2.375 197 E HA 0.695 5.044 4.350 -0.001 0.000 0.280 197 E C -1.031 175.677 176.600 0.181 0.000 0.972 197 E CA -0.681 55.705 56.400 -0.024 0.000 0.782 197 E CB 2.443 32.183 29.700 0.066 0.000 1.229 197 E HN 0.916 nan 8.360 nan 0.000 0.439 198 G N 1.525 110.555 108.800 0.384 0.000 2.320 198 G HA2 0.283 4.243 3.960 -0.001 0.000 0.297 198 G HA3 0.283 4.243 3.960 -0.001 0.000 0.297 198 G C -1.913 173.381 174.900 0.655 0.000 1.344 198 G CA -0.931 44.495 45.100 0.543 0.000 0.851 198 G HN 0.398 nan 8.290 nan 0.000 0.567 199 L N 1.648 123.175 121.223 0.507 0.000 2.334 199 L HA 0.511 4.851 4.340 -0.001 0.000 0.276 199 L C -1.931 175.027 176.870 0.147 0.000 1.014 199 L CA -2.147 52.872 54.840 0.297 0.000 0.815 199 L CB 2.546 44.583 42.059 -0.036 0.000 1.268 199 L HN 0.317 nan 8.230 nan 0.000 0.428 200 P HA 0.013 nan 4.420 nan 0.000 0.263 200 P C 0.334 177.498 177.300 -0.227 0.000 1.195 200 P CA -0.005 62.727 63.100 -0.613 0.000 0.762 200 P CB 0.848 32.143 31.700 -0.676 0.000 0.799 201 T N 1.480 115.880 114.554 -0.256 0.000 2.684 201 T HA -0.133 4.217 4.350 -0.001 0.000 0.267 201 T C 0.987 175.588 174.700 -0.164 0.000 1.036 201 T CA 1.603 63.637 62.100 -0.110 0.000 1.148 201 T CB -0.432 68.359 68.868 -0.129 0.000 0.863 201 T HN 0.476 nan 8.240 nan 0.000 0.436 202 D N 0.780 121.063 120.400 -0.195 0.000 2.340 202 D HA 0.341 4.980 4.640 -0.001 0.000 0.220 202 D C 1.117 177.326 176.300 -0.152 0.000 1.039 202 D CA 0.528 54.428 54.000 -0.168 0.000 0.866 202 D CB 0.133 40.851 40.800 -0.135 0.000 0.913 202 D HN 0.534 nan 8.370 nan 0.000 0.523 203 G N -0.042 108.664 108.800 -0.157 0.000 2.661 203 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.685 203 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.685 203 G C 0.134 175.001 174.900 -0.055 0.000 1.298 203 G CA -0.654 44.398 45.100 -0.080 0.000 0.855 203 G HN 0.114 nan 8.290 nan 0.000 0.560 204 Y N 0.100 120.447 120.300 0.079 0.000 2.220 204 Y HA -0.026 4.524 4.550 -0.000 0.000 0.291 204 Y C 3.421 179.293 175.900 -0.048 0.000 1.129 204 Y CA 2.385 60.529 58.100 0.073 0.000 1.161 204 Y CB -0.339 38.074 38.460 -0.079 0.000 0.997 204 Y HN 0.632 nan 8.280 nan 0.000 0.522 205 T N -0.080 114.481 114.554 0.011 0.000 2.708 205 T HA -0.250 4.099 4.350 -0.001 0.000 0.266 205 T C 2.211 176.907 174.700 -0.005 0.000 1.037 205 T CA 1.360 63.431 62.100 -0.048 0.000 1.146 205 T CB -0.640 68.134 68.868 -0.157 0.000 0.865 205 T HN 0.453 nan 8.240 nan 0.000 0.435 206 A N 0.844 123.664 122.820 0.000 0.000 1.940 206 A HA -0.149 4.171 4.320 -0.001 0.000 0.219 206 A C 2.067 179.698 177.584 0.079 0.000 1.176 206 A CA 1.747 53.791 52.037 0.012 0.000 0.631 206 A CB -0.998 17.985 19.000 -0.027 0.000 0.814 206 A HN 0.709 nan 8.150 nan 0.000 0.446 207 W N 0.754 121.982 121.300 -0.120 0.000 2.379 207 W HA -0.080 4.579 4.660 -0.001 0.000 0.307 207 W C 1.744 178.195 176.519 -0.114 0.000 1.200 207 W CA 1.583 58.865 57.345 -0.105 0.000 1.297 207 W CB -1.021 28.366 29.460 -0.122 0.000 1.140 207 W HN 0.259 nan 8.180 nan 0.000 0.507 208 L N 0.867 122.027 121.223 -0.105 0.000 2.017 208 L HA -0.287 4.053 4.340 -0.001 0.000 0.208 208 L C 2.875 179.642 176.870 -0.171 0.000 1.073 208 L CA 1.673 56.316 54.840 -0.328 0.000 0.745 208 L CB -1.333 40.479 42.059 -0.411 0.000 0.894 208 L HN -0.029 nan 8.230 nan 0.000 0.432 209 Q N -0.145 119.612 119.800 -0.072 0.000 2.152 209 Q HA -0.251 4.088 4.340 -0.001 0.000 0.206 209 Q C 1.991 177.977 176.000 -0.024 0.000 0.985 209 Q CA 1.819 57.598 55.803 -0.039 0.000 0.863 209 Q CB -0.631 28.103 28.738 -0.007 0.000 0.904 209 Q HN 0.532 nan 8.270 nan 0.000 0.422 210 N N -0.056 118.654 118.700 0.017 0.000 2.270 210 N HA -0.018 4.722 4.740 -0.001 0.000 0.181 210 N C 1.685 177.216 175.510 0.035 0.000 1.016 210 N CA 0.754 53.851 53.050 0.078 0.000 0.870 210 N CB 0.027 38.616 38.487 0.169 0.000 0.979 210 N HN 0.183 nan 8.380 nan 0.000 0.431 211 M N -0.907 118.580 119.600 -0.187 0.000 2.296 211 M HA -0.005 4.475 4.480 -0.001 0.000 0.265 211 M C 1.436 177.603 176.300 -0.223 0.000 1.064 211 M CA 0.944 55.957 55.300 -0.477 0.000 1.109 211 M CB 0.019 32.245 32.600 -0.624 0.000 1.396 211 M HN 0.184 nan 8.290 nan 0.000 0.430 212 A N -0.337 122.398 122.820 -0.140 0.000 2.345 212 A HA 0.485 4.805 4.320 -0.001 0.000 0.225 212 A C 2.112 179.672 177.584 -0.040 0.000 1.243 212 A CA 0.644 52.624 52.037 -0.095 0.000 0.875 212 A CB -0.409 18.531 19.000 -0.100 0.000 0.929 212 A HN 0.390 nan 8.150 nan 0.000 0.502 213 A N -0.040 122.774 122.820 -0.009 0.000 1.930 213 A HA -0.084 4.236 4.320 -0.001 0.000 0.217 213 A C 1.185 178.795 177.584 0.043 0.000 1.175 213 A CA 0.850 52.903 52.037 0.026 0.000 0.627 213 A CB -0.392 18.638 19.000 0.050 0.000 0.815 213 A HN 0.507 nan 8.150 nan 0.000 0.443 214 D N -0.124 120.299 120.400 0.039 0.000 2.571 214 D HA -0.110 4.530 4.640 -0.001 0.000 0.231 214 D C 1.185 177.493 176.300 0.015 0.000 1.133 214 D CA 0.522 54.545 54.000 0.039 0.000 0.862 214 D CB 0.220 41.018 40.800 -0.003 0.000 1.179 214 D HN 0.643 nan 8.370 nan 0.000 0.474 215 H N 3.946 123.025 119.070 0.016 0.000 2.521 215 H HA -0.060 4.495 4.556 -0.000 0.000 0.286 215 H C 0.966 176.308 175.328 0.023 0.000 1.034 215 H CA 0.660 56.718 56.048 0.016 0.000 1.278 215 H CB 0.051 29.820 29.762 0.012 0.000 1.386 215 H HN 0.311 nan 8.280 nan 0.000 0.567 216 R N 0.519 120.677 120.500 -0.570 0.000 2.313 216 R HA 0.321 4.661 4.340 -0.001 0.000 0.199 216 R C 0.163 176.390 176.300 -0.121 0.000 0.958 216 R CA 0.145 56.032 56.100 -0.355 0.000 1.047 216 R CB 0.206 30.295 30.300 -0.352 0.000 0.955 216 R HN 0.306 nan 8.270 nan 0.000 0.481 217 I N 1.492 122.014 120.570 -0.081 0.000 2.355 217 I HA 0.155 4.325 4.170 -0.001 0.000 0.288 217 I C -0.259 175.851 176.117 -0.012 0.000 0.999 217 I CA -0.458 60.814 61.300 -0.046 0.000 1.163 217 I CB 1.513 39.475 38.000 -0.063 0.000 1.316 217 I HN 0.022 nan 8.210 nan 0.000 0.454 218 E N 6.227 126.429 120.200 0.004 0.000 2.166 218 E HA 0.530 4.880 4.350 -0.001 0.000 0.275 218 E C -1.123 175.449 176.600 -0.046 0.000 0.941 218 E CA -0.802 55.606 56.400 0.014 0.000 0.784 218 E CB 2.963 32.722 29.700 0.100 0.000 1.115 218 E HN 0.216 nan 8.360 nan 0.000 0.399 219 V N 3.316 123.208 119.914 -0.037 0.000 2.459 219 V HA 0.360 4.479 4.120 -0.001 0.000 0.295 219 V C -0.029 176.040 176.094 -0.042 0.000 1.029 219 V CA -0.787 61.478 62.300 -0.058 0.000 0.874 219 V CB 1.416 33.202 31.823 -0.062 0.000 0.985 219 V HN 0.552 nan 8.190 nan 0.000 0.438 220 R N 4.824 125.294 120.500 -0.051 0.000 2.310 220 R HA 0.631 4.970 4.340 -0.001 0.000 0.324 220 R C -1.032 175.236 176.300 -0.054 0.000 0.955 220 R CA -0.546 55.532 56.100 -0.037 0.000 0.830 220 R CB 1.473 31.759 30.300 -0.023 0.000 1.154 220 R HN 0.581 nan 8.270 nan 0.000 0.458 221 L N 2.276 123.465 121.223 -0.057 0.000 2.416 221 L HA 0.272 4.612 4.340 -0.001 0.000 0.262 221 L C 0.718 177.543 176.870 -0.074 0.000 1.093 221 L CA -0.699 54.091 54.840 -0.083 0.000 0.801 221 L CB 0.572 42.578 42.059 -0.089 0.000 1.191 221 L HN 0.720 nan 8.230 nan 0.000 0.459 222 N N -0.284 118.358 118.700 -0.096 0.000 2.741 222 N HA -0.146 4.594 4.740 -0.001 0.000 0.250 222 N C -0.623 174.854 175.510 -0.055 0.000 1.115 222 N CA 1.009 54.013 53.050 -0.078 0.000 0.724 222 N CB -1.275 37.175 38.487 -0.062 0.000 1.090 222 N HN 0.692 nan 8.380 nan 0.000 0.558 223 T N 0.575 115.098 114.554 -0.053 0.000 2.864 223 T HA 0.125 4.475 4.350 -0.001 0.000 0.299 223 T C -0.556 174.135 174.700 -0.014 0.000 1.011 223 T CA -0.612 61.469 62.100 -0.032 0.000 0.975 223 T CB 2.235 71.087 68.868 -0.026 0.000 0.962 223 T HN -0.016 nan 8.240 nan 0.000 0.448 224 D N 1.900 122.299 120.400 -0.001 0.000 2.312 224 D HA 0.018 4.657 4.640 -0.001 0.000 0.252 224 D C 0.846 177.160 176.300 0.023 0.000 1.150 224 D CA -0.517 53.508 54.000 0.041 0.000 0.870 224 D CB 0.813 41.656 40.800 0.071 0.000 1.153 224 D HN 0.648 nan 8.370 nan 0.000 0.457 225 W N 4.520 125.683 121.300 -0.228 0.000 2.325 225 W HA -0.273 4.387 4.660 -0.001 0.000 0.299 225 W C 0.757 176.985 176.519 -0.485 0.000 1.215 225 W CA 0.858 57.953 57.345 -0.416 0.000 1.244 225 W CB -0.131 28.989 29.460 -0.566 0.000 1.140 225 W HN 0.463 nan 8.180 nan 0.000 0.523 226 F N 1.038 120.878 119.950 -0.183 0.000 2.407 226 F HA -0.140 4.386 4.527 -0.001 0.000 0.299 226 F C 2.058 177.667 175.800 -0.319 0.000 1.097 226 F CA 1.224 59.018 58.000 -0.344 0.000 1.422 226 F CB -0.725 38.146 39.000 -0.215 0.000 1.067 226 F HN -0.243 nan 8.300 nan 0.000 0.539 227 D N -0.207 120.130 120.400 -0.105 0.000 2.224 227 D HA -0.075 4.565 4.640 -0.001 0.000 0.205 227 D C 2.156 178.330 176.300 -0.210 0.000 0.965 227 D CA 1.400 55.327 54.000 -0.123 0.000 0.852 227 D CB 0.058 40.818 40.800 -0.068 0.000 0.947 227 D HN 0.312 nan 8.370 nan 0.000 0.494 228 V N -1.606 118.110 119.914 -0.330 0.000 3.502 228 V HA 0.184 4.303 4.120 -0.001 0.000 0.288 228 V C 2.055 177.803 176.094 -0.578 0.000 1.461 228 V CA -0.180 61.918 62.300 -0.338 0.000 1.029 228 V CB 0.169 31.869 31.823 -0.205 0.000 0.843 228 V HN -0.017 nan 8.190 nan 0.000 0.438 229 R N 2.363 122.264 120.500 -0.999 0.000 2.103 229 R HA -0.075 4.265 4.340 -0.001 0.000 0.242 229 R C 2.099 177.968 176.300 -0.719 0.000 1.142 229 R CA 2.340 57.590 56.100 -1.417 0.000 0.960 229 R CB -1.349 27.818 30.300 -1.889 0.000 0.858 229 R HN 0.485 nan 8.270 nan 0.000 0.439 230 G N 1.649 110.163 108.800 -0.475 0.000 2.408 230 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.217 230 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.217 230 G C 1.565 176.341 174.900 -0.207 0.000 1.150 230 G CA 0.716 45.648 45.100 -0.281 0.000 0.776 230 G HN 0.680 nan 8.290 nan 0.000 0.542 231 Q N -0.311 119.365 119.800 -0.207 0.000 2.432 231 Q HA 0.232 4.572 4.340 -0.001 0.000 0.205 231 Q C 2.086 178.036 176.000 -0.083 0.000 0.945 231 Q CA 0.415 56.148 55.803 -0.118 0.000 0.924 231 Q CB -0.118 28.566 28.738 -0.089 0.000 1.016 231 Q HN 0.478 nan 8.270 nan 0.000 0.503 232 L N -0.226 120.895 121.223 -0.169 0.000 2.286 232 L HA 0.128 4.468 4.340 -0.001 0.000 0.203 232 L C 2.650 179.514 176.870 -0.011 0.000 1.068 232 L CA 0.057 54.843 54.840 -0.089 0.000 0.811 232 L CB -0.082 41.808 42.059 -0.282 0.000 0.989 232 L HN 0.067 nan 8.230 nan 0.000 0.467 233 R N 0.355 120.759 120.500 -0.161 0.000 2.092 233 R HA -0.095 4.244 4.340 -0.001 0.000 0.231 233 R C -0.412 175.958 176.300 0.117 0.000 1.119 233 R CA 1.202 57.311 56.100 0.015 0.000 0.970 233 R CB -1.560 28.710 30.300 -0.050 0.000 0.864 233 R HN 0.311 nan 8.270 nan 0.000 0.440 234 P HA -0.073 nan 4.420 nan 0.000 0.220 234 P C 1.103 178.459 177.300 0.094 0.000 1.148 234 P CA 1.372 64.510 63.100 0.063 0.000 0.803 234 P CB -0.206 31.508 31.700 0.025 0.000 0.782 235 G N -1.532 107.346 108.800 0.129 0.000 2.712 235 G HA2 -0.040 3.920 3.960 -0.001 0.000 0.212 235 G HA3 -0.040 3.920 3.960 -0.001 0.000 0.212 235 G C 0.430 175.425 174.900 0.158 0.000 1.142 235 G CA 0.232 45.410 45.100 0.129 0.000 0.789 235 G HN 0.221 nan 8.290 nan 0.000 0.535 236 S N 0.714 116.561 115.700 0.244 0.000 2.407 236 S HA 0.273 4.743 4.470 -0.001 0.000 0.166 236 S C -1.918 172.836 174.600 0.256 0.000 1.445 236 S CA -0.666 57.678 58.200 0.241 0.000 1.260 236 S CB 1.960 65.349 63.200 0.314 0.000 1.401 236 S HN 0.128 nan 8.310 nan 0.000 0.379 237 P HA 0.008 nan 4.420 nan 0.000 0.221 237 P C 1.108 178.503 177.300 0.158 0.000 1.150 237 P CA 0.691 63.886 63.100 0.158 0.000 0.800 237 P CB 0.123 31.887 31.700 0.105 0.000 0.787 238 A N -0.243 122.660 122.820 0.138 0.000 2.238 238 A HA 0.381 4.701 4.320 -0.001 0.000 0.208 238 A C 1.376 179.059 177.584 0.166 0.000 1.177 238 A CA 0.213 52.332 52.037 0.136 0.000 0.804 238 A CB -0.862 18.195 19.000 0.095 0.000 0.823 238 A HN 0.250 nan 8.150 nan 0.000 0.482 239 A N 1.486 124.416 122.820 0.183 0.000 2.404 239 A HA 0.550 4.870 4.320 -0.001 0.000 0.273 239 A C -2.457 175.260 177.584 0.222 0.000 1.144 239 A CA -1.187 50.947 52.037 0.161 0.000 0.806 239 A CB -0.194 18.833 19.000 0.044 0.000 1.080 239 A HN 0.243 nan 8.150 nan 0.000 0.509 240 P HA 0.359 nan 4.420 nan 0.000 0.274 240 P C -0.772 176.597 177.300 0.116 0.000 1.246 240 P CA -0.340 62.823 63.100 0.105 0.000 0.795 240 P CB 0.812 32.529 31.700 0.028 0.000 1.006 241 V N 1.757 121.697 119.914 0.042 0.000 2.417 241 V HA 0.220 4.340 4.120 -0.001 0.000 0.291 241 V C -0.012 175.980 176.094 -0.171 0.000 1.024 241 V CA -0.674 61.579 62.300 -0.077 0.000 0.861 241 V CB 1.882 33.605 31.823 -0.168 0.000 0.985 241 V HN 0.198 nan 8.190 nan 0.000 0.436 242 V N 5.688 125.493 119.914 -0.181 0.000 2.320 242 V HA 0.250 4.370 4.120 -0.001 0.000 0.265 242 V C -0.583 175.349 176.094 -0.271 0.000 1.048 242 V CA -0.532 61.671 62.300 -0.162 0.000 0.865 242 V CB 0.492 32.299 31.823 -0.027 0.000 1.043 242 V HN 0.768 nan 8.190 nan 0.000 0.474 243 Y N 4.570 124.551 120.300 -0.532 0.000 2.341 243 Y HA 0.435 4.984 4.550 -0.001 0.000 0.340 243 Y C 1.231 176.882 175.900 -0.414 0.000 0.997 243 Y CA -0.259 57.484 58.100 -0.596 0.000 1.149 243 Y CB 1.700 39.648 38.460 -0.853 0.000 1.171 243 Y HN 0.676 nan 8.280 nan 0.000 0.494 244 T N 1.625 115.675 114.554 -0.841 0.000 3.182 244 T HA 0.411 4.761 4.350 -0.001 0.000 0.277 244 T C 0.689 174.943 174.700 -0.745 0.000 1.013 244 T CA 0.060 61.758 62.100 -0.670 0.000 0.900 244 T CB -0.463 68.170 68.868 -0.391 0.000 1.098 244 T HN 0.732 nan 8.240 nan 0.000 0.543 245 G N 2.151 110.145 108.800 -1.344 0.000 2.563 245 G HA2 0.571 4.531 3.960 -0.001 0.000 0.283 245 G HA3 0.571 4.531 3.960 -0.001 0.000 0.283 245 G C -2.823 171.886 174.900 -0.319 0.000 1.309 245 G CA -1.788 42.856 45.100 -0.759 0.000 1.022 245 G HN 0.177 nan 8.290 nan 0.000 0.501 246 P HA 0.048 nan 4.420 nan 0.000 0.267 246 P C 1.149 178.639 177.300 0.316 0.000 1.205 246 P CA -0.253 62.935 63.100 0.146 0.000 0.765 246 P CB 0.940 32.675 31.700 0.058 0.000 0.828 247 L N 2.920 124.314 121.223 0.286 0.000 2.017 247 L HA -0.192 4.147 4.340 -0.001 0.000 0.208 247 L C 1.780 178.588 176.870 -0.102 0.000 1.073 247 L CA 2.189 57.164 54.840 0.224 0.000 0.745 247 L CB -0.403 41.762 42.059 0.177 0.000 0.894 247 L HN 0.438 nan 8.230 nan 0.000 0.432 248 D N -1.090 119.129 120.400 -0.302 0.000 2.149 248 D HA -0.252 4.387 4.640 -0.001 0.000 0.201 248 D C 2.167 178.026 176.300 -0.735 0.000 0.972 248 D CA 0.683 54.255 54.000 -0.713 0.000 0.835 248 D CB -0.620 40.073 40.800 -0.177 0.000 0.966 248 D HN 0.128 nan 8.370 nan 0.000 0.476 249 R N -0.117 119.972 120.500 -0.684 0.000 2.105 249 R HA -0.192 4.147 4.340 -0.001 0.000 0.239 249 R C 2.103 177.977 176.300 -0.712 0.000 1.135 249 R CA 0.826 56.367 56.100 -0.931 0.000 0.967 249 R CB -1.031 29.036 30.300 -0.389 0.000 0.861 249 R HN 0.357 nan 8.270 nan 0.000 0.442 250 Y N -0.070 119.928 120.300 -0.503 0.000 2.128 250 Y HA -0.204 4.346 4.550 -0.001 0.000 0.284 250 Y C 1.120 176.602 175.900 -0.696 0.000 1.154 250 Y CA 1.936 59.684 58.100 -0.587 0.000 1.149 250 Y CB -0.312 37.785 38.460 -0.605 0.000 0.976 250 Y HN -0.031 nan 8.280 nan 0.000 0.505 251 F N 1.037 120.901 119.950 -0.143 0.000 2.701 251 F HA 0.143 4.670 4.527 -0.001 0.000 0.295 251 F C 0.460 176.169 175.800 -0.152 0.000 1.165 251 F CA 0.091 58.045 58.000 -0.077 0.000 1.399 251 F CB -0.196 38.864 39.000 0.099 0.000 0.996 251 F HN 0.041 nan 8.300 nan 0.000 0.513 252 D N -0.794 119.446 120.400 -0.267 0.000 3.059 252 D HA -0.307 4.332 4.640 -0.001 0.000 0.220 252 D C -0.075 176.234 176.300 0.016 0.000 1.169 252 D CA 0.978 54.849 54.000 -0.215 0.000 0.902 252 D CB -1.533 39.215 40.800 -0.087 0.000 1.116 252 D HN 0.567 nan 8.370 nan 0.000 0.417 253 Y N -3.621 116.717 120.300 0.064 0.000 4.409 253 Y HA -0.354 4.196 4.550 -0.001 0.000 0.228 253 Y C 1.751 177.777 175.900 0.211 0.000 1.108 253 Y CA 0.899 59.092 58.100 0.155 0.000 1.955 253 Y CB -2.177 36.329 38.460 0.076 0.000 1.615 253 Y HN 0.299 nan 8.280 nan 0.000 0.665 254 A N 0.018 123.030 122.820 0.321 0.000 2.178 254 A HA -0.117 4.203 4.320 -0.001 0.000 0.218 254 A C 1.823 179.503 177.584 0.159 0.000 1.157 254 A CA 1.717 53.882 52.037 0.212 0.000 0.689 254 A CB -0.139 18.963 19.000 0.170 0.000 0.787 254 A HN 0.466 nan 8.150 nan 0.000 0.465 255 E N -0.955 119.361 120.200 0.193 0.000 2.526 255 E HA 0.373 4.723 4.350 -0.001 0.000 0.208 255 E C 0.769 177.381 176.600 0.019 0.000 0.997 255 E CA 0.647 57.028 56.400 -0.032 0.000 0.961 255 E CB 0.204 29.668 29.700 -0.394 0.000 1.030 255 E HN 0.689 nan 8.360 nan 0.000 0.483 256 G N 1.507 110.423 108.800 0.194 0.000 2.440 256 G HA2 -0.116 3.844 3.960 -0.001 0.000 0.684 256 G HA3 -0.116 3.844 3.960 -0.001 0.000 0.684 256 G C -1.112 173.986 174.900 0.331 0.000 1.309 256 G CA -1.107 44.104 45.100 0.184 0.000 0.931 256 G HN 0.036 nan 8.290 nan 0.000 0.612 257 R N -0.129 120.508 120.500 0.229 0.000 2.294 257 R HA 0.484 4.823 4.340 -0.001 0.000 0.319 257 R C 0.487 176.898 176.300 0.186 0.000 0.984 257 R CA -0.756 55.505 56.100 0.267 0.000 0.861 257 R CB 1.224 31.582 30.300 0.096 0.000 1.104 257 R HN 0.467 nan 8.270 nan 0.000 0.451 258 L N 2.167 123.508 121.223 0.196 0.000 2.540 258 L HA 0.068 4.408 4.340 -0.001 0.000 0.276 258 L C 1.231 178.167 176.870 0.109 0.000 1.212 258 L CA 0.114 54.943 54.840 -0.018 0.000 0.893 258 L CB 0.233 42.127 42.059 -0.274 0.000 1.138 258 L HN 0.726 nan 8.230 nan 0.000 0.491 259 G N 2.589 111.411 108.800 0.037 0.000 2.390 259 G HA2 0.354 4.314 3.960 -0.001 0.000 0.270 259 G HA3 0.354 4.314 3.960 -0.001 0.000 0.270 259 G C -1.402 173.526 174.900 0.045 0.000 1.211 259 G CA -0.271 44.885 45.100 0.092 0.000 0.842 259 G HN 0.552 nan 8.290 nan 0.000 0.519 260 W N 0.272 121.616 121.300 0.073 0.000 2.962 260 W HA 0.640 5.300 4.660 -0.001 0.000 0.341 260 W C 0.140 176.638 176.519 -0.036 0.000 1.155 260 W CA -1.000 56.377 57.345 0.052 0.000 1.165 260 W CB 1.921 31.408 29.460 0.045 0.000 1.435 260 W HN 0.403 nan 8.180 nan 0.000 0.546 261 R N 0.582 121.223 120.500 0.236 0.000 2.540 261 R HA 0.714 5.054 4.340 -0.001 0.000 0.287 261 R C -0.024 176.411 176.300 0.225 0.000 0.980 261 R CA -0.405 55.778 56.100 0.138 0.000 0.966 261 R CB 1.271 31.578 30.300 0.012 0.000 1.106 261 R HN 0.411 nan 8.270 nan 0.000 0.480 262 T N 0.597 115.270 114.554 0.199 0.000 2.937 262 T HA 0.627 4.977 4.350 -0.001 0.000 0.283 262 T C -0.179 174.638 174.700 0.195 0.000 1.012 262 T CA -0.946 61.352 62.100 0.329 0.000 0.997 262 T CB 0.962 69.966 68.868 0.227 0.000 1.136 262 T HN 0.184 nan 8.240 nan 0.000 0.551 263 L N 0.666 121.939 121.223 0.083 0.000 2.370 263 L HA 0.593 4.933 4.340 -0.001 0.000 0.266 263 L C -1.054 175.582 176.870 -0.390 0.000 1.002 263 L CA -1.172 53.463 54.840 -0.342 0.000 0.818 263 L CB 2.149 43.720 42.059 -0.814 0.000 1.325 263 L HN 0.575 nan 8.230 nan 0.000 0.418 264 D N 1.231 121.411 120.400 -0.367 0.000 2.252 264 D HA 0.583 5.223 4.640 -0.001 0.000 0.245 264 D C -1.144 174.907 176.300 -0.414 0.000 1.009 264 D CA 0.045 53.891 54.000 -0.257 0.000 0.870 264 D CB 2.088 42.850 40.800 -0.062 0.000 1.251 264 D HN 0.103 nan 8.370 nan 0.000 0.460 265 F N 0.526 120.597 119.950 0.202 0.000 2.499 265 F HA 0.271 4.798 4.527 -0.000 0.000 0.333 265 F C 0.636 176.535 175.800 0.165 0.000 1.138 265 F CA -0.796 57.321 58.000 0.195 0.000 0.945 265 F CB 1.644 40.722 39.000 0.129 0.000 1.181 265 F HN -0.051 nan 8.300 nan 0.000 0.435 266 E N 3.126 123.536 120.200 0.349 0.000 2.055 266 E HA 0.379 4.728 4.350 -0.001 0.000 0.274 266 E C -0.951 175.736 176.600 0.145 0.000 0.949 266 E CA -0.578 55.953 56.400 0.220 0.000 0.775 266 E CB 2.017 31.863 29.700 0.244 0.000 1.097 266 E HN 0.302 nan 8.360 nan 0.000 0.404 267 V N 3.748 123.726 119.914 0.107 0.000 2.432 267 V HA 0.185 4.305 4.120 -0.001 0.000 0.275 267 V C 0.127 176.225 176.094 0.008 0.000 1.043 267 V CA -0.164 62.172 62.300 0.060 0.000 0.925 267 V CB 1.179 33.027 31.823 0.041 0.000 0.985 267 V HN 0.659 nan 8.190 nan 0.000 0.466 268 E N 3.811 123.991 120.200 -0.034 0.000 2.256 268 E HA 0.585 4.935 4.350 -0.001 0.000 0.268 268 E C -1.611 174.945 176.600 -0.075 0.000 0.877 268 E CA -0.601 55.761 56.400 -0.063 0.000 0.757 268 E CB 2.257 31.895 29.700 -0.102 0.000 1.183 268 E HN 0.450 nan 8.360 nan 0.000 0.418 269 V N 5.465 125.346 119.914 -0.054 0.000 2.439 269 V HA 0.395 4.514 4.120 -0.001 0.000 0.282 269 V C -0.039 176.028 176.094 -0.045 0.000 1.039 269 V CA -0.479 61.790 62.300 -0.051 0.000 0.913 269 V CB 1.036 32.835 31.823 -0.040 0.000 0.983 269 V HN 0.624 nan 8.190 nan 0.000 0.460 270 L N 6.494 127.693 121.223 -0.039 0.000 2.362 270 L HA 0.510 4.850 4.340 -0.001 0.000 0.271 270 L C -2.144 174.730 176.870 0.007 0.000 1.002 270 L CA -1.636 53.197 54.840 -0.013 0.000 0.818 270 L CB 3.082 45.138 42.059 -0.005 0.000 1.298 270 L HN 0.429 nan 8.230 nan 0.000 0.420 271 P HA 0.173 nan 4.420 nan 0.000 0.226 271 P C -0.867 176.451 177.300 0.030 0.000 1.758 271 P CA 0.277 63.388 63.100 0.019 0.000 0.896 271 P CB -0.521 31.189 31.700 0.017 0.000 1.784 272 I N -5.597 114.996 120.570 0.039 0.000 3.006 272 I HA 0.625 4.795 4.170 -0.001 0.000 0.306 272 I C 0.863 177.008 176.117 0.048 0.000 1.250 272 I CA -1.322 60.008 61.300 0.049 0.000 0.996 272 I CB 1.496 39.539 38.000 0.072 0.000 1.261 272 I HN -0.228 nan 8.210 nan 0.000 0.442 273 G N 0.734 109.562 108.800 0.046 0.000 2.551 273 G HA2 0.015 3.975 3.960 -0.001 0.000 0.216 273 G HA3 0.015 3.975 3.960 -0.001 0.000 0.216 273 G C -0.023 174.909 174.900 0.054 0.000 1.137 273 G CA 0.718 45.843 45.100 0.043 0.000 0.798 273 G HN 0.714 nan 8.290 nan 0.000 0.536 274 D N -2.036 118.415 120.400 0.084 0.000 2.738 274 D HA 0.155 4.795 4.640 -0.001 0.000 0.218 274 D C -0.232 176.160 176.300 0.153 0.000 1.345 274 D CA -0.800 53.277 54.000 0.129 0.000 0.943 274 D CB 1.069 41.946 40.800 0.128 0.000 1.514 274 D HN -0.059 nan 8.370 nan 0.000 0.585 275 F N 3.466 123.444 119.950 0.046 0.000 2.219 275 F HA 0.019 4.545 4.527 -0.001 0.000 0.294 275 F C 1.822 177.632 175.800 0.017 0.000 1.086 275 F CA 1.425 59.438 58.000 0.023 0.000 1.330 275 F CB 0.583 39.587 39.000 0.007 0.000 1.047 275 F HN 0.477 nan 8.300 nan 0.000 0.495 276 Q N -1.498 118.275 119.800 -0.046 0.000 2.040 276 Q HA 0.283 4.623 4.340 -0.001 0.000 0.212 276 Q C 1.177 177.069 176.000 -0.179 0.000 0.766 276 Q CA 0.538 56.216 55.803 -0.209 0.000 0.967 276 Q CB 0.721 29.381 28.738 -0.131 0.000 1.202 276 Q HN 0.298 nan 8.270 nan 0.000 0.446 277 G N 1.204 109.947 108.800 -0.096 0.000 2.189 277 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.267 277 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.267 277 G C 0.220 174.723 174.900 -0.663 0.000 0.975 277 G CA 0.977 45.910 45.100 -0.279 0.000 0.644 277 G HN 0.642 nan 8.290 nan 0.000 0.537 278 T N -3.082 111.086 114.554 -0.642 0.000 2.864 278 T HA 0.790 5.139 4.350 -0.001 0.000 0.299 278 T C 1.282 175.818 174.700 -0.274 0.000 1.166 278 T CA 0.135 61.933 62.100 -0.504 0.000 1.007 278 T CB 1.560 70.307 68.868 -0.202 0.000 1.219 278 T HN 1.204 nan 8.240 nan 0.000 0.506 279 A N 0.822 123.605 122.820 -0.061 0.000 1.883 279 A HA 0.301 4.621 4.320 -0.001 0.000 0.217 279 A C 0.829 178.340 177.584 -0.122 0.000 1.186 279 A CA 1.287 53.273 52.037 -0.085 0.000 0.624 279 A CB -0.459 18.583 19.000 0.070 0.000 0.822 279 A HN 0.774 nan 8.150 nan 0.000 0.444 280 V N -0.763 119.155 119.914 0.006 0.000 2.569 280 V HA 0.495 4.615 4.120 -0.001 0.000 0.301 280 V C -0.880 175.201 176.094 -0.022 0.000 1.044 280 V CA -0.298 62.004 62.300 0.002 0.000 0.874 280 V CB 1.489 33.420 31.823 0.180 0.000 1.002 280 V HN 0.487 nan 8.190 nan 0.000 0.424 281 M N 5.055 124.619 119.600 -0.059 0.000 2.125 281 M HA 0.593 5.073 4.480 -0.001 0.000 0.321 281 M C -0.574 175.663 176.300 -0.105 0.000 0.983 281 M CA -0.268 54.981 55.300 -0.085 0.000 0.934 281 M CB 1.122 33.677 32.600 -0.074 0.000 1.542 281 M HN 0.593 nan 8.290 nan 0.000 0.424 282 N N 3.612 122.184 118.700 -0.213 0.000 2.530 282 N HA 0.204 4.944 4.740 -0.001 0.000 0.273 282 N C -1.675 173.686 175.510 -0.248 0.000 1.173 282 N CA 0.257 53.182 53.050 -0.208 0.000 0.967 282 N CB 0.338 38.480 38.487 -0.576 0.000 1.109 282 N HN 0.558 nan 8.380 nan 0.000 0.453 283 Y N 1.128 121.468 120.300 0.066 0.000 2.402 283 Y HA 0.306 4.856 4.550 -0.001 0.000 0.332 283 Y C 1.285 177.252 175.900 0.112 0.000 0.960 283 Y CA -0.565 57.586 58.100 0.085 0.000 1.228 283 Y CB 0.695 39.216 38.460 0.101 0.000 1.120 283 Y HN 0.498 nan 8.280 nan 0.000 0.491 284 N N 1.276 120.049 118.700 0.122 0.000 2.416 284 N HA -0.062 4.678 4.740 -0.001 0.000 0.177 284 N C -0.694 174.873 175.510 0.095 0.000 1.036 284 N CA 0.597 53.700 53.050 0.089 0.000 0.901 284 N CB 0.325 38.769 38.487 -0.072 0.000 0.976 284 N HN 0.604 nan 8.380 nan 0.000 0.444 285 D N 1.191 121.661 120.400 0.117 0.000 2.304 285 D HA 0.073 4.713 4.640 -0.001 0.000 0.250 285 D C 1.427 177.747 176.300 0.033 0.000 1.107 285 D CA -0.222 53.822 54.000 0.074 0.000 0.885 285 D CB 1.780 42.632 40.800 0.086 0.000 1.192 285 D HN -0.081 nan 8.370 nan 0.000 0.436 286 L N 1.655 122.886 121.223 0.013 0.000 2.127 286 L HA -0.179 4.161 4.340 -0.001 0.000 0.211 286 L C 1.480 178.339 176.870 -0.017 0.000 1.089 286 L CA 1.341 56.181 54.840 -0.000 0.000 0.757 286 L CB 0.024 42.084 42.059 0.000 0.000 0.899 286 L HN 0.492 nan 8.230 nan 0.000 0.434 287 D N -0.873 119.515 120.400 -0.020 0.000 2.325 287 D HA -0.016 4.624 4.640 -0.001 0.000 0.234 287 D C 0.183 176.434 176.300 -0.082 0.000 1.122 287 D CA 0.080 54.060 54.000 -0.033 0.000 0.850 287 D CB 0.037 40.828 40.800 -0.015 0.000 0.921 287 D HN 0.075 nan 8.370 nan 0.000 0.513 288 V N 2.521 122.350 119.914 -0.142 0.000 2.384 288 V HA 0.166 4.286 4.120 -0.001 0.000 0.287 288 V C -1.266 174.594 176.094 -0.391 0.000 1.020 288 V CA -1.412 60.669 62.300 -0.365 0.000 0.850 288 V CB 2.056 33.609 31.823 -0.450 0.000 0.987 288 V HN -0.090 nan 8.190 nan 0.000 0.436 289 P HA -0.086 nan 4.420 nan 0.000 0.217 289 P C 0.186 177.455 177.300 -0.052 0.000 1.151 289 P CA 1.033 64.097 63.100 -0.060 0.000 0.828 289 P CB 0.028 31.832 31.700 0.173 0.000 0.788 290 Y N -0.681 119.517 120.300 -0.171 0.000 2.301 290 Y HA 0.433 4.982 4.550 -0.000 0.000 0.328 290 Y C 1.774 177.571 175.900 -0.171 0.000 1.242 290 Y CA -0.430 57.376 58.100 -0.490 0.000 1.323 290 Y CB -0.780 37.148 38.460 -0.887 0.000 1.266 290 Y HN -0.230 nan 8.280 nan 0.000 0.527 291 T N -0.873 113.710 114.554 0.048 0.000 3.031 291 T HA 0.332 4.681 4.350 -0.001 0.000 0.254 291 T C 0.331 175.246 174.700 0.357 0.000 1.060 291 T CA 0.050 62.245 62.100 0.159 0.000 1.135 291 T CB -0.051 68.807 68.868 -0.017 0.000 0.896 291 T HN 0.706 nan 8.240 nan 0.000 0.472 292 R N -0.083 120.566 120.500 0.248 0.000 2.707 292 R HA 0.711 5.051 4.340 -0.001 0.000 0.272 292 R C -1.616 174.672 176.300 -0.021 0.000 1.011 292 R CA -0.868 55.326 56.100 0.157 0.000 0.893 292 R CB 1.902 32.198 30.300 -0.007 0.000 1.233 292 R HN 0.149 nan 8.270 nan 0.000 0.464 293 I N 2.418 122.948 120.570 -0.067 0.000 2.447 293 I HA 0.329 4.499 4.170 -0.001 0.000 0.287 293 I C -0.387 175.522 176.117 -0.346 0.000 1.023 293 I CA -0.882 60.304 61.300 -0.189 0.000 1.083 293 I CB 1.591 39.596 38.000 0.008 0.000 1.245 293 I HN 0.408 nan 8.210 nan 0.000 0.434 294 H N 5.129 124.096 119.070 -0.171 0.000 2.473 294 H HA 0.336 4.892 4.556 -0.001 0.000 0.327 294 H C -0.750 174.232 175.328 -0.576 0.000 1.105 294 H CA -0.416 55.355 56.048 -0.462 0.000 1.280 294 H CB 2.165 31.470 29.762 -0.761 0.000 1.450 294 H HN 0.566 nan 8.280 nan 0.000 0.492 295 E N 3.169 123.111 120.200 -0.430 0.000 2.207 295 E HA 0.148 4.497 4.350 -0.001 0.000 0.250 295 E C -0.292 176.091 176.600 -0.360 0.000 0.890 295 E CA -0.478 55.763 56.400 -0.264 0.000 0.749 295 E CB 0.323 30.066 29.700 0.072 0.000 1.193 295 E HN 0.459 nan 8.360 nan 0.000 0.423 296 F N 3.181 123.030 119.950 -0.169 0.000 2.604 296 F HA -0.037 4.489 4.527 -0.001 0.000 0.298 296 F C 2.341 178.120 175.800 -0.035 0.000 1.131 296 F CA 0.638 58.520 58.000 -0.196 0.000 1.457 296 F CB -0.032 38.894 39.000 -0.122 0.000 1.095 296 F HN 0.504 nan 8.300 nan 0.000 0.574 297 R N -0.071 120.452 120.500 0.038 0.000 2.120 297 R HA -0.151 4.189 4.340 -0.001 0.000 0.234 297 R C 1.145 177.518 176.300 0.121 0.000 1.123 297 R CA 1.963 58.133 56.100 0.116 0.000 0.975 297 R CB -1.211 29.053 30.300 -0.061 0.000 0.866 297 R HN 0.293 nan 8.270 nan 0.000 0.446 298 H N -1.059 118.100 119.070 0.148 0.000 2.555 298 H HA 0.072 4.628 4.556 -0.001 0.000 0.269 298 H C 0.753 176.237 175.328 0.260 0.000 0.988 298 H CA 0.528 56.679 56.048 0.172 0.000 1.178 298 H CB 0.156 29.975 29.762 0.094 0.000 1.373 298 H HN 0.123 nan 8.280 nan 0.000 0.588 299 F N -0.323 119.721 119.950 0.156 0.000 2.367 299 F HA 0.008 4.535 4.527 -0.001 0.000 0.298 299 F C 0.476 176.069 175.800 -0.346 0.000 1.094 299 F CA 1.049 58.927 58.000 -0.204 0.000 1.409 299 F CB -0.143 38.788 39.000 -0.116 0.000 1.064 299 F HN 0.230 nan 8.300 nan 0.000 0.528 300 H N -0.889 118.391 119.070 0.350 0.000 2.439 300 H HA 0.207 4.762 4.556 -0.001 0.000 0.228 300 H C -1.762 173.619 175.328 0.088 0.000 1.423 300 H CA -1.294 54.868 56.048 0.191 0.000 1.386 300 H CB 0.535 30.372 29.762 0.125 0.000 1.641 300 H HN -0.156 nan 8.280 nan 0.000 0.508 301 P HA -0.212 nan 4.420 nan 0.000 0.220 301 P C 1.448 178.792 177.300 0.073 0.000 1.148 301 P CA 1.100 64.295 63.100 0.158 0.000 0.803 301 P CB 0.520 32.346 31.700 0.210 0.000 0.782 302 E N 0.769 121.019 120.200 0.084 0.000 2.515 302 E HA -0.118 4.232 4.350 -0.001 0.000 0.201 302 E C 0.468 177.034 176.600 -0.058 0.000 1.071 302 E CA 0.459 56.880 56.400 0.036 0.000 0.880 302 E CB -0.293 29.453 29.700 0.077 0.000 0.828 302 E HN 0.293 nan 8.360 nan 0.000 0.540 303 R N 0.674 121.063 120.500 -0.186 0.000 2.532 303 R HA 0.240 4.580 4.340 -0.001 0.000 0.272 303 R C -0.786 175.309 176.300 -0.342 0.000 1.032 303 R CA -0.605 55.265 56.100 -0.384 0.000 1.089 303 R CB 0.518 30.320 30.300 -0.830 0.000 1.098 303 R HN -0.057 nan 8.270 nan 0.000 0.526 304 D N 1.819 122.082 120.400 -0.228 0.000 2.517 304 D HA 0.108 4.748 4.640 -0.001 0.000 0.220 304 D C -0.883 175.439 176.300 0.036 0.000 1.158 304 D CA 0.336 54.290 54.000 -0.076 0.000 0.992 304 D CB -0.064 40.722 40.800 -0.024 0.000 1.058 304 D HN 0.257 nan 8.370 nan 0.000 0.516 305 Y N 1.939 122.250 120.300 0.018 0.000 2.376 305 Y HA 0.331 4.880 4.550 -0.001 0.000 0.325 305 Y C -1.334 174.571 175.900 0.007 0.000 1.199 305 Y CA -2.769 55.338 58.100 0.011 0.000 1.206 305 Y CB 0.975 39.443 38.460 0.014 0.000 1.229 305 Y HN 0.208 nan 8.280 nan 0.000 0.480 306 P HA -0.045 nan 4.420 nan 0.000 0.268 306 P C 0.201 177.545 177.300 0.073 0.000 1.208 306 P CA 0.072 63.221 63.100 0.082 0.000 0.777 306 P CB 0.827 32.551 31.700 0.039 0.000 0.875 307 T N -3.448 111.139 114.554 0.055 0.000 3.134 307 T HA 0.062 4.412 4.350 -0.001 0.000 0.260 307 T C 0.627 175.348 174.700 0.035 0.000 1.027 307 T CA -0.096 62.032 62.100 0.047 0.000 0.913 307 T CB -0.427 68.469 68.868 0.047 0.000 1.046 307 T HN 0.474 nan 8.240 nan 0.000 0.553 308 D N -0.325 120.092 120.400 0.029 0.000 2.474 308 D HA 0.226 4.866 4.640 -0.001 0.000 0.213 308 D C 0.224 176.535 176.300 0.017 0.000 1.120 308 D CA -0.255 53.759 54.000 0.023 0.000 0.836 308 D CB 0.504 41.316 40.800 0.020 0.000 1.019 308 D HN 0.207 nan 8.370 nan 0.000 0.507 309 K N -0.458 119.948 120.400 0.010 0.000 2.477 309 K HA 0.595 4.915 4.320 -0.001 0.000 0.255 309 K C -1.507 175.081 176.600 -0.019 0.000 0.952 309 K CA -0.478 55.806 56.287 -0.005 0.000 0.826 309 K CB 2.870 35.360 32.500 -0.017 0.000 1.331 309 K HN -0.095 nan 8.250 nan 0.000 0.437 310 T N 0.667 115.206 114.554 -0.025 0.000 2.889 310 T HA 0.499 4.848 4.350 -0.001 0.000 0.315 310 T C -1.688 172.978 174.700 -0.056 0.000 1.291 310 T CA -0.617 61.457 62.100 -0.044 0.000 1.028 310 T CB 1.073 69.939 68.868 -0.002 0.000 1.235 310 T HN 0.176 nan 8.240 nan 0.000 0.491 311 V N 5.756 125.633 119.914 -0.062 0.000 2.398 311 V HA 0.638 4.758 4.120 -0.001 0.000 0.286 311 V C 0.359 176.445 176.094 -0.013 0.000 1.026 311 V CA -0.752 61.529 62.300 -0.031 0.000 0.868 311 V CB 0.662 32.487 31.823 0.003 0.000 0.982 311 V HN 0.805 nan 8.190 nan 0.000 0.443 312 I N 1.926 122.440 120.570 -0.094 0.000 2.910 312 I HA 0.810 4.979 4.170 -0.001 0.000 0.310 312 I C -0.614 175.468 176.117 -0.059 0.000 1.043 312 I CA -1.072 60.126 61.300 -0.169 0.000 1.053 312 I CB 2.296 39.998 38.000 -0.497 0.000 1.242 312 I HN 0.662 nan 8.210 nan 0.000 0.452 313 M N 3.732 123.313 119.600 -0.031 0.000 2.204 313 M HA 0.507 4.987 4.480 -0.001 0.000 0.293 313 M C -1.383 174.933 176.300 0.026 0.000 0.994 313 M CA -0.466 54.904 55.300 0.117 0.000 0.925 313 M CB 1.785 34.624 32.600 0.399 0.000 1.577 313 M HN 0.648 nan 8.290 nan 0.000 0.439 314 R N 2.932 123.399 120.500 -0.056 0.000 2.254 314 R HA 0.291 4.631 4.340 -0.001 0.000 0.318 314 R C -0.642 175.619 176.300 -0.065 0.000 1.031 314 R CA -0.446 55.505 56.100 -0.248 0.000 0.905 314 R CB 1.135 31.094 30.300 -0.567 0.000 1.050 314 R HN 0.606 nan 8.270 nan 0.000 0.456 315 E N 3.027 123.176 120.200 -0.084 0.000 2.197 315 E HA 0.201 4.550 4.350 -0.001 0.000 0.281 315 E C -1.293 175.170 176.600 -0.227 0.000 0.995 315 E CA -0.554 55.852 56.400 0.009 0.000 0.808 315 E CB 0.749 30.593 29.700 0.240 0.000 1.093 315 E HN 0.399 nan 8.360 nan 0.000 0.394 316 Y N 1.195 121.457 120.300 -0.063 0.000 2.446 316 Y HA 0.324 4.873 4.550 -0.001 0.000 0.345 316 Y C -0.032 175.817 175.900 -0.085 0.000 0.984 316 Y CA -0.836 57.248 58.100 -0.027 0.000 1.058 316 Y CB 2.276 40.726 38.460 -0.016 0.000 1.220 316 Y HN 0.348 nan 8.280 nan 0.000 0.455 317 S N 3.880 119.645 115.700 0.109 0.000 2.608 317 S HA 0.848 5.318 4.470 -0.001 0.000 0.291 317 S C -0.531 174.131 174.600 0.103 0.000 1.146 317 S CA -1.097 57.143 58.200 0.066 0.000 1.043 317 S CB 1.477 64.691 63.200 0.023 0.000 1.037 317 S HN 0.718 nan 8.310 nan 0.000 0.520 318 R N 0.113 120.678 120.500 0.109 0.000 2.766 318 R HA 0.442 4.782 4.340 -0.001 0.000 0.270 318 R C -1.408 175.016 176.300 0.207 0.000 1.035 318 R CA -0.997 55.196 56.100 0.156 0.000 0.911 318 R CB 0.580 30.964 30.300 0.141 0.000 1.243 318 R HN 0.506 nan 8.270 nan 0.000 0.460 319 F N 1.831 121.827 119.950 0.075 0.000 2.590 319 F HA 0.218 4.745 4.527 -0.001 0.000 0.389 319 F C 0.439 176.293 175.800 0.091 0.000 1.049 319 F CA 0.079 58.132 58.000 0.088 0.000 1.199 319 F CB 0.575 39.621 39.000 0.077 0.000 1.058 319 F HN 0.697 nan 8.300 nan 0.000 0.556 320 A N 6.541 129.253 122.820 -0.181 0.000 2.425 320 A HA 0.325 4.644 4.320 -0.001 0.000 0.249 320 A C -0.365 177.030 177.584 -0.315 0.000 1.084 320 A CA -0.456 51.492 52.037 -0.149 0.000 0.781 320 A CB 0.280 19.255 19.000 -0.042 0.000 1.019 320 A HN 0.811 nan 8.150 nan 0.000 0.490 321 E N 1.553 121.684 120.200 -0.115 0.000 2.244 321 E HA 0.261 4.610 4.350 -0.001 0.000 0.266 321 E C -1.290 175.273 176.600 -0.062 0.000 0.914 321 E CA -1.062 55.291 56.400 -0.077 0.000 0.794 321 E CB 1.256 30.975 29.700 0.032 0.000 1.210 321 E HN 0.685 nan 8.360 nan 0.000 0.414 322 D N 2.011 122.370 120.400 -0.069 0.000 2.531 322 D HA -0.025 4.614 4.640 -0.001 0.000 0.239 322 D C -0.126 176.142 176.300 -0.052 0.000 1.144 322 D CA 0.846 54.795 54.000 -0.085 0.000 0.869 322 D CB 0.394 41.115 40.800 -0.133 0.000 1.160 322 D HN 0.479 nan 8.370 nan 0.000 0.484 323 D N -0.323 120.050 120.400 -0.046 0.000 2.619 323 D HA -0.120 4.519 4.640 -0.001 0.000 0.181 323 D C -0.576 175.710 176.300 -0.024 0.000 0.913 323 D CA 0.759 54.742 54.000 -0.028 0.000 0.996 323 D CB -0.701 40.089 40.800 -0.016 0.000 1.043 323 D HN 0.397 nan 8.370 nan 0.000 0.466 324 D N 0.484 120.864 120.400 -0.034 0.000 2.253 324 D HA 0.351 4.991 4.640 -0.001 0.000 0.249 324 D C 0.279 176.520 176.300 -0.098 0.000 1.049 324 D CA -0.202 53.780 54.000 -0.030 0.000 0.929 324 D CB 1.059 41.854 40.800 -0.009 0.000 1.176 324 D HN -0.041 nan 8.370 nan 0.000 0.437 325 E N 1.952 122.082 120.200 -0.115 0.000 2.257 325 E HA 0.178 4.527 4.350 -0.001 0.000 0.278 325 E C -2.290 173.972 176.600 -0.564 0.000 1.049 325 E CA -1.568 54.635 56.400 -0.328 0.000 0.876 325 E CB 0.708 30.230 29.700 -0.297 0.000 1.035 325 E HN 0.036 nan 8.360 nan 0.000 0.419 326 P HA 0.021 nan 4.420 nan 0.000 0.276 326 P C -0.784 175.995 177.300 -0.869 0.000 1.253 326 P CA 0.353 62.958 63.100 -0.825 0.000 0.766 326 P CB 0.450 31.187 31.700 -1.605 0.000 0.845 327 Y N 2.130 122.344 120.300 -0.143 0.000 2.569 327 Y HA 0.217 4.767 4.550 -0.001 0.000 0.278 327 Y C 0.682 176.528 175.900 -0.090 0.000 1.130 327 Y CA 0.406 58.358 58.100 -0.247 0.000 1.280 327 Y CB 0.033 38.205 38.460 -0.481 0.000 1.379 327 Y HN 0.201 nan 8.280 nan 0.000 0.508 328 Y N 1.319 121.934 120.300 0.525 0.000 2.350 328 Y HA 0.435 4.985 4.550 -0.001 0.000 0.338 328 Y C -2.590 173.349 175.900 0.065 0.000 0.961 328 Y CA -3.315 54.947 58.100 0.269 0.000 1.100 328 Y CB 1.148 39.590 38.460 -0.031 0.000 1.179 328 Y HN -0.183 nan 8.280 nan 0.000 0.454 329 P HA 0.119 nan 4.420 nan 0.000 0.267 329 P C 0.549 177.658 177.300 -0.319 0.000 1.209 329 P CA 0.306 62.916 63.100 -0.816 0.000 0.763 329 P CB 0.849 31.737 31.700 -1.352 0.000 0.816 330 I N 1.990 122.471 120.570 -0.147 0.000 2.286 330 I HA -0.273 3.897 4.170 -0.001 0.000 0.248 330 I C 0.914 177.223 176.117 0.320 0.000 1.115 330 I CA 1.123 62.508 61.300 0.142 0.000 1.392 330 I CB -0.562 37.569 38.000 0.219 0.000 1.065 330 I HN 0.475 nan 8.210 nan 0.000 0.418 331 N N 0.989 119.815 118.700 0.209 0.000 2.725 331 N HA -0.155 4.585 4.740 -0.001 0.000 0.249 331 N C 0.348 175.977 175.510 0.198 0.000 1.103 331 N CA 0.915 54.099 53.050 0.223 0.000 0.707 331 N CB -1.166 37.398 38.487 0.128 0.000 1.043 331 N HN 0.579 nan 8.380 nan 0.000 0.553 332 T N -3.679 110.990 114.554 0.191 0.000 2.680 332 T HA 0.056 4.406 4.350 -0.001 0.000 0.314 332 T C 1.218 175.973 174.700 0.092 0.000 1.045 332 T CA 0.409 62.584 62.100 0.125 0.000 1.025 332 T CB 0.971 69.910 68.868 0.118 0.000 1.000 332 T HN 0.306 nan 8.240 nan 0.000 0.535 333 E N 0.349 120.585 120.200 0.059 0.000 2.110 333 E HA -0.141 4.208 4.350 -0.001 0.000 0.193 333 E C 2.352 178.969 176.600 0.028 0.000 0.988 333 E CA 1.047 57.471 56.400 0.039 0.000 0.804 333 E CB -0.571 29.143 29.700 0.024 0.000 0.745 333 E HN 0.802 nan 8.360 nan 0.000 0.458 334 A N 1.417 124.255 122.820 0.029 0.000 1.902 334 A HA -0.220 4.099 4.320 -0.001 0.000 0.217 334 A C 1.845 179.428 177.584 -0.002 0.000 1.181 334 A CA 1.785 53.830 52.037 0.013 0.000 0.623 334 A CB -0.490 18.524 19.000 0.024 0.000 0.818 334 A HN 0.277 nan 8.150 nan 0.000 0.443 335 D N -0.473 119.939 120.400 0.019 0.000 2.123 335 D HA -0.146 4.493 4.640 -0.001 0.000 0.196 335 D C 2.101 178.379 176.300 -0.037 0.000 0.992 335 D CA 1.160 55.144 54.000 -0.027 0.000 0.833 335 D CB -0.309 40.532 40.800 0.069 0.000 0.954 335 D HN 0.434 nan 8.370 nan 0.000 0.455 336 R N 0.401 120.923 120.500 0.036 0.000 2.189 336 R HA 0.017 4.357 4.340 -0.001 0.000 0.223 336 R C 2.152 178.448 176.300 -0.005 0.000 1.092 336 R CA 0.825 56.951 56.100 0.042 0.000 0.989 336 R CB -0.007 30.329 30.300 0.060 0.000 0.876 336 R HN 0.083 nan 8.270 nan 0.000 0.457 337 A N 1.083 123.886 122.820 -0.029 0.000 1.874 337 A HA -0.048 4.271 4.320 -0.001 0.000 0.214 337 A C 2.083 179.604 177.584 -0.106 0.000 1.189 337 A CA 0.500 52.503 52.037 -0.056 0.000 0.615 337 A CB -0.443 18.527 19.000 -0.050 0.000 0.830 337 A HN 0.189 nan 8.150 nan 0.000 0.443 338 L N -0.688 120.462 121.223 -0.121 0.000 2.043 338 L HA -0.208 4.132 4.340 -0.001 0.000 0.212 338 L C 2.573 179.330 176.870 -0.190 0.000 1.075 338 L CA 1.928 56.648 54.840 -0.200 0.000 0.752 338 L CB -0.303 41.678 42.059 -0.129 0.000 0.891 338 L HN 0.532 nan 8.230 nan 0.000 0.432 339 L N -0.263 120.903 121.223 -0.095 0.000 2.093 339 L HA -0.086 4.254 4.340 -0.001 0.000 0.208 339 L C 2.504 179.368 176.870 -0.011 0.000 1.085 339 L CA 1.919 56.752 54.840 -0.012 0.000 0.755 339 L CB -0.609 41.451 42.059 0.002 0.000 0.904 339 L HN 0.145 nan 8.230 nan 0.000 0.435 340 A N -1.499 121.292 122.820 -0.048 0.000 1.969 340 A HA -0.127 4.193 4.320 -0.001 0.000 0.218 340 A C 2.203 179.727 177.584 -0.101 0.000 1.169 340 A CA 1.967 53.972 52.037 -0.054 0.000 0.635 340 A CB -1.032 17.940 19.000 -0.046 0.000 0.810 340 A HN 0.510 nan 8.150 nan 0.000 0.445 341 T N -1.253 113.199 114.554 -0.170 0.000 2.701 341 T HA -0.124 4.226 4.350 -0.001 0.000 0.263 341 T C 1.718 176.262 174.700 -0.260 0.000 1.040 341 T CA 1.605 63.554 62.100 -0.251 0.000 1.147 341 T CB -0.493 68.152 68.868 -0.371 0.000 0.865 341 T HN 0.599 nan 8.240 nan 0.000 0.426 342 Y N 1.448 121.640 120.300 -0.179 0.000 2.274 342 Y HA -0.070 4.480 4.550 -0.001 0.000 0.290 342 Y C 2.773 178.500 175.900 -0.288 0.000 1.145 342 Y CA 0.513 58.462 58.100 -0.251 0.000 1.203 342 Y CB -0.092 38.316 38.460 -0.086 0.000 0.984 342 Y HN 0.053 nan 8.280 nan 0.000 0.533 343 R N -0.225 120.247 120.500 -0.046 0.000 2.148 343 R HA -0.087 4.252 4.340 -0.001 0.000 0.227 343 R C 2.389 178.607 176.300 -0.137 0.000 1.103 343 R CA 0.871 56.911 56.100 -0.099 0.000 0.983 343 R CB -0.401 29.875 30.300 -0.040 0.000 0.874 343 R HN 0.300 nan 8.270 nan 0.000 0.451 344 A N 1.499 124.235 122.820 -0.141 0.000 1.872 344 A HA -0.097 4.222 4.320 -0.001 0.000 0.214 344 A C 2.116 179.590 177.584 -0.184 0.000 1.187 344 A CA 0.721 52.676 52.037 -0.136 0.000 0.614 344 A CB -0.247 18.679 19.000 -0.124 0.000 0.826 344 A HN 0.091 nan 8.150 nan 0.000 0.442 345 R N -0.288 120.030 120.500 -0.304 0.000 2.094 345 R HA -0.200 4.139 4.340 -0.001 0.000 0.239 345 R C 2.455 178.547 176.300 -0.345 0.000 1.137 345 R CA 1.566 57.376 56.100 -0.484 0.000 0.943 345 R CB -0.997 28.660 30.300 -1.072 0.000 0.850 345 R HN 0.528 nan 8.270 nan 0.000 0.433 346 A N 1.442 124.035 122.820 -0.379 0.000 1.940 346 A HA -0.218 4.102 4.320 -0.001 0.000 0.219 346 A C 2.190 179.686 177.584 -0.146 0.000 1.176 346 A CA 1.719 53.484 52.037 -0.454 0.000 0.631 346 A CB -0.444 17.975 19.000 -0.968 0.000 0.814 346 A HN 0.280 nan 8.150 nan 0.000 0.446 347 K N -0.069 120.268 120.400 -0.105 0.000 2.097 347 K HA -0.113 4.206 4.320 -0.001 0.000 0.205 347 K C 2.112 178.730 176.600 0.030 0.000 1.050 347 K CA 1.594 57.871 56.287 -0.016 0.000 0.938 347 K CB -0.147 32.334 32.500 -0.032 0.000 0.718 347 K HN 0.514 nan 8.250 nan 0.000 0.442 348 S N 0.913 116.624 115.700 0.019 0.000 2.383 348 S HA -0.142 4.328 4.470 -0.001 0.000 0.227 348 S C 1.744 176.418 174.600 0.124 0.000 1.026 348 S CA 1.336 59.568 58.200 0.054 0.000 0.981 348 S CB -0.194 63.023 63.200 0.028 0.000 0.818 348 S HN 0.381 nan 8.310 nan 0.000 0.472 349 E N 1.439 121.761 120.200 0.203 0.000 2.150 349 E HA -0.092 4.258 4.350 -0.001 0.000 0.193 349 E C 1.897 178.645 176.600 0.246 0.000 0.985 349 E CA 1.471 58.055 56.400 0.307 0.000 0.814 349 E CB -0.452 29.566 29.700 0.531 0.000 0.752 349 E HN 0.462 nan 8.360 nan 0.000 0.466 350 T N 0.027 114.714 114.554 0.221 0.000 2.708 350 T HA -0.133 4.216 4.350 -0.001 0.000 0.266 350 T C 1.863 176.619 174.700 0.093 0.000 1.037 350 T CA 1.392 63.585 62.100 0.155 0.000 1.146 350 T CB -0.471 68.479 68.868 0.137 0.000 0.865 350 T HN 0.331 nan 8.240 nan 0.000 0.435 351 A N 1.815 124.687 122.820 0.086 0.000 1.902 351 A HA -0.090 4.230 4.320 -0.001 0.000 0.217 351 A C 2.588 180.216 177.584 0.073 0.000 1.181 351 A CA 2.164 54.241 52.037 0.066 0.000 0.623 351 A CB -0.744 18.289 19.000 0.055 0.000 0.818 351 A HN 0.599 nan 8.150 nan 0.000 0.443 352 S N -1.131 114.625 115.700 0.093 0.000 2.439 352 S HA 0.027 4.496 4.470 -0.001 0.000 0.224 352 S C 1.343 176.004 174.600 0.102 0.000 1.029 352 S CA 1.126 59.382 58.200 0.093 0.000 0.946 352 S CB -0.187 63.072 63.200 0.098 0.000 0.797 352 S HN 0.658 nan 8.310 nan 0.000 0.504 353 S N 0.524 116.297 115.700 0.122 0.000 2.847 353 S HA 0.437 4.907 4.470 -0.001 0.000 0.254 353 S C 0.063 174.730 174.600 0.110 0.000 1.039 353 S CA -0.641 57.634 58.200 0.124 0.000 1.113 353 S CB -0.032 63.258 63.200 0.150 0.000 1.092 353 S HN 0.430 nan 8.310 nan 0.000 0.620 354 K N 0.699 121.147 120.400 0.080 0.000 3.192 354 K HA -0.114 4.206 4.320 -0.001 0.000 0.278 354 K C -0.796 175.815 176.600 0.019 0.000 1.164 354 K CA 0.463 56.766 56.287 0.026 0.000 0.816 354 K CB -2.119 30.394 32.500 0.021 0.000 1.256 354 K HN 0.389 nan 8.250 nan 0.000 0.497 355 V N 2.249 122.186 119.914 0.038 0.000 2.385 355 V HA 0.287 4.407 4.120 -0.001 0.000 0.269 355 V C 0.693 176.745 176.094 -0.070 0.000 1.043 355 V CA -0.454 61.791 62.300 -0.092 0.000 0.906 355 V CB 1.140 32.858 31.823 -0.174 0.000 0.995 355 V HN 0.148 nan 8.190 nan 0.000 0.467 356 L N 5.039 126.180 121.223 -0.137 0.000 2.343 356 L HA 0.591 4.931 4.340 -0.001 0.000 0.275 356 L C -0.796 175.967 176.870 -0.178 0.000 1.056 356 L CA -0.327 54.510 54.840 -0.004 0.000 0.804 356 L CB 1.262 43.336 42.059 0.025 0.000 1.203 356 L HN 0.430 nan 8.230 nan 0.000 0.440 357 F N 0.654 120.585 119.950 -0.032 0.000 2.426 357 F HA 0.715 5.242 4.527 -0.001 0.000 0.348 357 F C 0.668 176.378 175.800 -0.151 0.000 1.124 357 F CA -0.561 57.404 58.000 -0.059 0.000 1.008 357 F CB 1.849 40.837 39.000 -0.020 0.000 1.139 357 F HN 0.410 nan 8.300 nan 0.000 0.452 358 G N 0.438 109.094 108.800 -0.239 0.000 2.708 358 G HA2 0.659 4.618 3.960 -0.001 0.000 0.289 358 G HA3 0.659 4.618 3.960 -0.001 0.000 0.289 358 G C -0.418 173.905 174.900 -0.962 0.000 1.416 358 G CA -0.393 44.263 45.100 -0.740 0.000 0.829 358 G HN 1.101 nan 8.290 nan 0.000 0.480 359 G N -0.515 107.496 108.800 -1.315 0.000 2.760 359 G HA2 0.015 3.975 3.960 -0.001 0.000 0.246 359 G HA3 0.015 3.975 3.960 -0.001 0.000 0.246 359 G C 0.948 175.700 174.900 -0.247 0.000 1.359 359 G CA 0.909 45.623 45.100 -0.643 0.000 0.861 359 G HN 1.601 nan 8.290 nan 0.000 0.541 360 R N -0.529 119.907 120.500 -0.106 0.000 2.090 360 R HA 0.244 4.584 4.340 -0.001 0.000 0.228 360 R C 2.492 178.883 176.300 0.152 0.000 1.110 360 R CA 1.793 57.908 56.100 0.025 0.000 0.973 360 R CB -0.342 29.980 30.300 0.038 0.000 0.869 360 R HN 0.491 nan 8.270 nan 0.000 0.440 361 L N 0.755 121.994 121.223 0.027 0.000 2.044 361 L HA 0.053 4.393 4.340 -0.001 0.000 0.205 361 L C 2.531 179.486 176.870 0.142 0.000 1.075 361 L CA 1.394 56.271 54.840 0.061 0.000 0.747 361 L CB -0.767 41.188 42.059 -0.174 0.000 0.903 361 L HN 0.524 nan 8.230 nan 0.000 0.435 362 G N -2.094 106.698 108.800 -0.014 0.000 2.776 362 G HA2 -0.094 3.865 3.960 -0.001 0.000 0.209 362 G HA3 -0.094 3.865 3.960 -0.001 0.000 0.209 362 G C 1.235 176.243 174.900 0.179 0.000 1.145 362 G CA 0.874 46.024 45.100 0.083 0.000 0.791 362 G HN 0.276 nan 8.290 nan 0.000 0.530 363 T N -1.645 113.007 114.554 0.163 0.000 3.131 363 T HA 0.112 4.462 4.350 -0.001 0.000 0.283 363 T C 0.235 175.080 174.700 0.242 0.000 0.906 363 T CA -0.462 61.725 62.100 0.146 0.000 0.882 363 T CB 0.015 68.902 68.868 0.032 0.000 1.208 363 T HN 0.254 nan 8.240 nan 0.000 0.561 364 Y N 2.895 123.294 120.300 0.165 0.000 3.168 364 Y HA -0.216 4.333 4.550 -0.001 0.000 0.207 364 Y C -0.578 175.345 175.900 0.038 0.000 1.280 364 Y CA 0.388 58.553 58.100 0.109 0.000 1.235 364 Y CB -1.340 37.140 38.460 0.035 0.000 1.370 364 Y HN 0.218 nan 8.280 nan 0.000 0.537 365 Q N 0.913 120.723 119.800 0.016 0.000 2.372 365 Q HA 0.276 4.616 4.340 -0.001 0.000 0.273 365 Q C -0.934 175.121 176.000 0.092 0.000 1.078 365 Q CA -0.956 54.844 55.803 -0.005 0.000 0.806 365 Q CB 1.673 30.431 28.738 0.034 0.000 1.332 365 Q HN 0.350 nan 8.270 nan 0.000 0.435 366 Y N 2.110 122.437 120.300 0.046 0.000 2.425 366 Y HA 0.388 4.937 4.550 -0.001 0.000 0.331 366 Y C -1.054 174.917 175.900 0.119 0.000 1.157 366 Y CA 0.092 58.288 58.100 0.160 0.000 1.372 366 Y CB 0.477 39.083 38.460 0.243 0.000 1.253 366 Y HN 0.543 nan 8.280 nan 0.000 0.536 367 L N 6.545 127.305 121.223 -0.773 0.000 2.439 367 L HA 0.275 4.614 4.340 -0.001 0.000 0.270 367 L C -0.776 175.651 176.870 -0.739 0.000 0.972 367 L CA -1.010 53.491 54.840 -0.565 0.000 0.836 367 L CB 1.625 43.548 42.059 -0.227 0.000 1.255 367 L HN 0.672 nan 8.230 nan 0.000 0.404 368 D N 2.526 122.616 120.400 -0.517 0.000 2.368 368 D HA 0.122 4.762 4.640 -0.001 0.000 0.240 368 D C 1.138 177.308 176.300 -0.217 0.000 1.169 368 D CA -0.004 53.830 54.000 -0.276 0.000 0.906 368 D CB 1.204 41.892 40.800 -0.187 0.000 1.187 368 D HN 0.470 nan 8.370 nan 0.000 0.435 369 M N 0.886 120.454 119.600 -0.053 0.000 2.088 369 M HA -0.264 4.215 4.480 -0.001 0.000 0.256 369 M C 2.084 178.371 176.300 -0.022 0.000 1.071 369 M CA 1.591 56.879 55.300 -0.021 0.000 1.097 369 M CB -0.596 32.037 32.600 0.055 0.000 1.315 369 M HN 0.529 nan 8.290 nan 0.000 0.406 370 H N -0.514 118.473 119.070 -0.138 0.000 2.387 370 H HA -0.079 4.477 4.556 -0.001 0.000 0.299 370 H C 1.811 177.122 175.328 -0.029 0.000 1.090 370 H CA 1.411 57.417 56.048 -0.070 0.000 1.332 370 H CB -0.572 28.974 29.762 -0.359 0.000 1.386 370 H HN 0.375 nan 8.280 nan 0.000 0.516 371 M N 0.967 120.197 119.600 -0.618 0.000 2.288 371 M HA 0.117 4.597 4.480 -0.001 0.000 0.266 371 M C 2.731 178.970 176.300 -0.103 0.000 1.072 371 M CA 1.049 56.134 55.300 -0.359 0.000 1.132 371 M CB -0.935 31.407 32.600 -0.430 0.000 1.386 371 M HN 0.417 nan 8.290 nan 0.000 0.432 372 A N 0.964 123.748 122.820 -0.060 0.000 1.908 372 A HA -0.142 4.178 4.320 -0.001 0.000 0.218 372 A C 2.237 179.889 177.584 0.114 0.000 1.181 372 A CA 1.485 53.594 52.037 0.121 0.000 0.627 372 A CB -0.856 18.230 19.000 0.143 0.000 0.818 372 A HN 0.439 nan 8.150 nan 0.000 0.445 373 I N -0.308 120.294 120.570 0.054 0.000 2.202 373 I HA -0.249 3.921 4.170 -0.001 0.000 0.242 373 I C 2.976 179.079 176.117 -0.023 0.000 1.091 373 I CA 1.015 62.335 61.300 0.033 0.000 1.368 373 I CB -0.372 37.726 38.000 0.163 0.000 1.058 373 I HN 0.343 nan 8.210 nan 0.000 0.410 374 A N -0.165 122.669 122.820 0.025 0.000 1.883 374 A HA -0.262 4.058 4.320 -0.001 0.000 0.217 374 A C 2.491 180.081 177.584 0.009 0.000 1.186 374 A CA 2.301 54.350 52.037 0.020 0.000 0.624 374 A CB -0.983 18.042 19.000 0.042 0.000 0.822 374 A HN 0.378 nan 8.150 nan 0.000 0.444 375 S N -0.528 115.202 115.700 0.050 0.000 2.359 375 S HA -0.170 4.299 4.470 -0.001 0.000 0.223 375 S C 2.227 176.857 174.600 0.050 0.000 1.039 375 S CA 1.962 60.248 58.200 0.144 0.000 1.042 375 S CB -0.563 62.821 63.200 0.308 0.000 0.915 375 S HN 0.889 nan 8.310 nan 0.000 0.439 376 A N 1.302 123.936 122.820 -0.310 0.000 1.883 376 A HA -0.021 4.298 4.320 -0.001 0.000 0.217 376 A C 2.200 179.610 177.584 -0.291 0.000 1.186 376 A CA 1.635 53.226 52.037 -0.745 0.000 0.624 376 A CB -0.897 17.470 19.000 -1.055 0.000 0.822 376 A HN 0.584 nan 8.150 nan 0.000 0.444 377 L N -0.760 120.338 121.223 -0.208 0.000 2.127 377 L HA -0.222 4.118 4.340 -0.001 0.000 0.211 377 L C 2.401 179.287 176.870 0.027 0.000 1.089 377 L CA 1.572 56.350 54.840 -0.103 0.000 0.757 377 L CB -0.598 41.370 42.059 -0.151 0.000 0.899 377 L HN 0.425 nan 8.230 nan 0.000 0.434 378 N N -0.115 118.595 118.700 0.017 0.000 2.135 378 N HA -0.171 4.568 4.740 -0.001 0.000 0.186 378 N C 1.870 177.417 175.510 0.062 0.000 1.027 378 N CA 1.011 54.089 53.050 0.047 0.000 0.849 378 N CB -0.093 38.428 38.487 0.057 0.000 1.002 378 N HN 0.194 nan 8.380 nan 0.000 0.425 379 M N -0.829 118.822 119.600 0.085 0.000 2.108 379 M HA -0.253 4.226 4.480 -0.001 0.000 0.261 379 M C 1.856 178.210 176.300 0.091 0.000 1.066 379 M CA 1.564 56.931 55.300 0.111 0.000 1.107 379 M CB -0.251 32.465 32.600 0.193 0.000 1.356 379 M HN 0.298 nan 8.290 nan 0.000 0.406 380 Y N 1.415 121.688 120.300 -0.045 0.000 2.114 380 Y HA -0.285 4.265 4.550 -0.001 0.000 0.284 380 Y C 1.813 177.703 175.900 -0.017 0.000 1.143 380 Y CA 2.303 60.377 58.100 -0.043 0.000 1.135 380 Y CB -0.555 37.852 38.460 -0.089 0.000 0.980 380 Y HN 0.351 nan 8.280 nan 0.000 0.499 381 D N -0.258 120.065 120.400 -0.127 0.000 2.097 381 D HA -0.182 4.457 4.640 -0.001 0.000 0.195 381 D C 1.624 177.834 176.300 -0.149 0.000 0.989 381 D CA 2.003 55.893 54.000 -0.184 0.000 0.827 381 D CB -0.477 40.306 40.800 -0.029 0.000 0.966 381 D HN 0.594 nan 8.370 nan 0.000 0.456 382 N N -0.814 117.846 118.700 -0.067 0.000 2.402 382 N HA 0.007 4.747 4.740 -0.001 0.000 0.174 382 N C 1.485 176.981 175.510 -0.023 0.000 1.027 382 N CA 0.223 53.254 53.050 -0.031 0.000 0.891 382 N CB 0.976 39.466 38.487 0.005 0.000 1.016 382 N HN -0.028 nan 8.380 nan 0.000 0.439 383 V N 0.199 120.102 119.914 -0.018 0.000 3.001 383 V HA 0.097 4.216 4.120 -0.001 0.000 0.228 383 V C 1.855 177.957 176.094 0.014 0.000 1.204 383 V CA 0.201 62.508 62.300 0.012 0.000 1.247 383 V CB -0.265 31.581 31.823 0.039 0.000 1.093 383 V HN 0.144 nan 8.190 nan 0.000 0.504 384 L N 0.389 121.615 121.223 0.005 0.000 2.023 384 L HA -0.065 4.275 4.340 -0.001 0.000 0.205 384 L C 2.681 179.543 176.870 -0.013 0.000 1.073 384 L CA 1.838 56.703 54.840 0.041 0.000 0.745 384 L CB -0.457 41.666 42.059 0.108 0.000 0.900 384 L HN 0.420 nan 8.230 nan 0.000 0.435 385 A N 0.178 122.853 122.820 -0.241 0.000 1.898 385 A HA -0.093 4.227 4.320 -0.001 0.000 0.216 385 A C -0.282 177.213 177.584 -0.147 0.000 1.181 385 A CA 1.241 53.088 52.037 -0.316 0.000 0.620 385 A CB -1.682 16.817 19.000 -0.835 0.000 0.819 385 A HN 0.299 nan 8.150 nan 0.000 0.442 386 P HA -0.210 nan 4.420 nan 0.000 0.215 386 P C 1.582 178.882 177.300 -0.000 0.000 1.157 386 P CA 1.522 64.594 63.100 -0.048 0.000 0.868 386 P CB -0.308 31.375 31.700 -0.028 0.000 0.788 387 H N 0.092 119.140 119.070 -0.037 0.000 2.290 387 H HA -0.090 4.466 4.556 -0.001 0.000 0.298 387 H C 1.824 177.148 175.328 -0.006 0.000 1.087 387 H CA 1.533 57.575 56.048 -0.011 0.000 1.291 387 H CB -0.632 29.133 29.762 0.004 0.000 1.369 387 H HN 0.030 nan 8.280 nan 0.000 0.492 388 L N -0.026 121.182 121.223 -0.025 0.000 2.093 388 L HA -0.110 4.230 4.340 -0.001 0.000 0.208 388 L C 3.099 179.920 176.870 -0.082 0.000 1.085 388 L CA 0.938 55.742 54.840 -0.061 0.000 0.755 388 L CB -0.301 41.786 42.059 0.047 0.000 0.904 388 L HN 0.203 nan 8.230 nan 0.000 0.435 389 R N -0.317 120.146 120.500 -0.063 0.000 2.075 389 R HA -0.062 4.277 4.340 -0.001 0.000 0.220 389 R C 0.755 177.019 176.300 -0.061 0.000 1.118 389 R CA 1.204 57.273 56.100 -0.050 0.000 0.986 389 R CB 0.302 30.577 30.300 -0.043 0.000 0.884 389 R HN 0.291 nan 8.270 nan 0.000 0.439 390 D N -2.055 118.303 120.400 -0.070 0.000 2.500 390 D HA 0.177 4.817 4.640 -0.001 0.000 0.217 390 D C 0.730 176.990 176.300 -0.066 0.000 1.159 390 D CA 0.685 54.652 54.000 -0.055 0.000 0.828 390 D CB 1.392 42.171 40.800 -0.036 0.000 1.039 390 D HN 0.420 nan 8.370 nan 0.000 0.512 391 G N 1.044 109.769 108.800 -0.125 0.000 2.184 391 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.264 391 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.264 391 G C 0.576 175.449 174.900 -0.045 0.000 0.975 391 G CA 0.353 45.369 45.100 -0.140 0.000 0.642 391 G HN 0.297 nan 8.290 nan 0.000 0.536 392 V N 3.315 123.230 119.914 0.002 0.000 2.644 392 V HA 0.198 4.317 4.120 -0.001 0.000 0.305 392 V C -0.450 175.753 176.094 0.180 0.000 1.053 392 V CA -0.304 62.035 62.300 0.066 0.000 1.186 392 V CB 0.411 32.264 31.823 0.050 0.000 0.895 392 V HN 0.301 nan 8.190 nan 0.000 0.490 393 P HA -0.017 nan 4.420 nan 0.000 0.273 393 P C 0.813 178.180 177.300 0.111 0.000 1.248 393 P CA 0.181 63.380 63.100 0.165 0.000 0.817 393 P CB 0.821 32.572 31.700 0.085 0.000 0.995 394 L N -1.266 119.957 121.223 -0.000 0.000 2.286 394 L HA 0.056 4.396 4.340 -0.001 0.000 0.203 394 L C 1.353 178.224 176.870 0.003 0.000 1.068 394 L CA 0.132 54.940 54.840 -0.053 0.000 0.811 394 L CB -0.322 41.636 42.059 -0.170 0.000 0.989 394 L HN 0.224 nan 8.230 nan 0.000 0.467 395 L N 0.000 121.232 121.223 0.016 0.000 2.949 395 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 395 L CA 0.000 54.857 54.840 0.028 0.000 0.813 395 L CB 0.000 42.077 42.059 0.030 0.000 0.961 395 L HN 0.000 nan 8.230 nan 0.000 0.502