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 3akk_1_D DATA FIRST_RESID 2 DATA SEQUENCE PTIDFTFCEI NPKKGFGGAN GNKISLFYNN ELYMVKFPPK PXXXXXXXYT DATA SEQUENCE NGCFSEYVAC HIVNSLGLKV QETLLGTYKN KIVVACKDFT THQYELVDFL DATA SEQUENCE SLKNTMIELE KSGKDTNLND VLYAIDNQHF IEPKVLKCFF WDMFVADTLL DATA SEQUENCE GNFDRHNGNW GFLRASNSKE YQIAPIFDCG SCLYPQADDV VCQKVLSNID DATA SEQUENCE ELNARIYNFP QSILKDDNDK KINYYDFLTQ TNNKDCLDAL LRIYPRIDMN DATA SEQUENCE KIHSIIDNTP FMSEIHKEFL HTMLDERKSK IIDVAHTRAI ELSLQ 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.281 177.300 -0.032 0.000 1.155 2 P CA 0.000 63.088 63.100 -0.020 0.000 0.800 2 P CB 0.000 31.683 31.700 -0.028 0.000 0.726 3 T N 0.602 115.137 114.554 -0.031 0.000 2.654 3 T HA -0.258 4.089 4.350 -0.005 0.000 0.251 3 T C 0.826 175.542 174.700 0.027 0.000 1.163 3 T CA 2.280 64.377 62.100 -0.005 0.000 1.136 3 T CB -0.634 68.338 68.868 0.174 0.000 0.839 3 T HN 0.486 nan 8.240 nan 0.000 0.466 4 I N 0.582 121.150 120.570 -0.004 0.000 7.607 4 I HA -0.090 4.077 4.170 -0.005 0.000 0.300 4 I C -1.326 174.678 176.117 -0.188 0.000 1.843 4 I CA 0.380 61.592 61.300 -0.147 0.000 2.037 4 I CB -0.242 37.585 38.000 -0.288 0.000 3.682 4 I HN 0.645 nan 8.210 nan 0.000 0.169 5 D N 7.080 127.307 120.400 -0.289 0.000 2.602 5 D HA 0.408 5.045 4.640 -0.005 0.000 0.245 5 D C -0.196 175.985 176.300 -0.199 0.000 1.325 5 D CA -0.331 53.558 54.000 -0.185 0.000 0.952 5 D CB 0.801 41.576 40.800 -0.041 0.000 1.317 5 D HN 0.279 nan 8.370 nan 0.000 0.577 6 F N 1.282 121.254 119.950 0.038 0.000 2.765 6 F HA 0.052 4.577 4.527 -0.004 0.000 0.302 6 F C 2.372 178.262 175.800 0.150 0.000 1.111 6 F CA 0.020 58.104 58.000 0.139 0.000 1.359 6 F CB 0.288 39.364 39.000 0.127 0.000 1.097 6 F HN 0.278 nan 8.300 nan 0.000 0.577 7 T N 0.052 114.555 114.554 -0.085 0.000 2.778 7 T HA -0.240 4.107 4.350 -0.005 0.000 0.269 7 T C 1.158 175.481 174.700 -0.628 0.000 1.050 7 T CA 1.647 63.308 62.100 -0.732 0.000 1.137 7 T CB -0.457 67.831 68.868 -0.967 0.000 0.860 7 T HN 0.281 nan 8.240 nan 0.000 0.468 8 F N 0.026 120.020 119.950 0.074 0.000 2.654 8 F HA 0.314 4.838 4.527 -0.004 0.000 0.303 8 F C 0.797 176.706 175.800 0.182 0.000 1.099 8 F CA -1.177 56.884 58.000 0.102 0.000 1.270 8 F CB 0.027 39.059 39.000 0.054 0.000 1.024 8 F HN 0.005 nan 8.300 nan 0.000 0.548 9 C N 1.473 121.008 119.300 0.391 0.000 2.676 9 C HA 0.033 4.490 4.460 -0.005 0.000 0.416 9 C C 1.054 176.268 174.990 0.373 0.000 1.299 9 C CA -0.691 58.566 59.018 0.398 0.000 2.048 9 C CB -0.067 27.962 27.740 0.481 0.000 2.713 9 C HN 0.420 nan 8.230 nan 0.000 0.624 10 E N 2.016 122.430 120.200 0.357 0.000 2.376 10 E HA 0.172 4.519 4.350 -0.005 0.000 0.266 10 E C -0.755 176.085 176.600 0.400 0.000 1.009 10 E CA -0.052 56.554 56.400 0.342 0.000 0.902 10 E CB 0.416 30.283 29.700 0.278 0.000 0.972 10 E HN 0.530 nan 8.360 nan 0.000 0.439 11 I N 4.478 125.229 120.570 0.301 0.000 2.342 11 I HA 0.047 4.214 4.170 -0.005 0.000 0.291 11 I C 0.245 176.498 176.117 0.226 0.000 1.010 11 I CA -0.586 60.854 61.300 0.233 0.000 1.308 11 I CB 0.877 38.987 38.000 0.183 0.000 1.400 11 I HN 0.470 nan 8.210 nan 0.000 0.488 12 N N 9.563 128.361 118.700 0.164 0.000 2.415 12 N HA 0.231 4.968 4.740 -0.005 0.000 0.246 12 N C -2.067 173.489 175.510 0.077 0.000 1.078 12 N CA -2.026 51.105 53.050 0.135 0.000 0.942 12 N CB 0.955 39.440 38.487 -0.004 0.000 1.140 12 N HN 0.245 nan 8.380 nan 0.000 0.501 13 P HA 0.166 nan 4.420 nan 0.000 0.257 13 P C -0.051 177.264 177.300 0.025 0.000 1.325 13 P CA 0.305 63.437 63.100 0.053 0.000 0.850 13 P CB 0.353 32.088 31.700 0.059 0.000 1.324 14 K N -0.145 120.265 120.400 0.016 0.000 2.399 14 K HA 0.212 4.529 4.320 -0.005 0.000 0.204 14 K C 0.232 176.795 176.600 -0.061 0.000 1.023 14 K CA -0.073 56.207 56.287 -0.012 0.000 1.127 14 K CB 0.802 33.304 32.500 0.004 0.000 0.856 14 K HN 0.001 nan 8.250 nan 0.000 0.514 15 K N 0.299 120.651 120.400 -0.081 0.000 2.471 15 K HA 0.484 4.801 4.320 -0.005 0.000 0.252 15 K C -0.515 175.948 176.600 -0.229 0.000 0.938 15 K CA -0.455 55.712 56.287 -0.201 0.000 0.796 15 K CB 1.696 34.066 32.500 -0.216 0.000 1.161 15 K HN 0.075 nan 8.250 nan 0.000 0.425 16 G N 1.999 110.577 108.800 -0.370 0.000 2.735 16 G HA2 0.807 4.764 3.960 -0.005 0.000 0.301 16 G HA3 0.807 4.764 3.960 -0.005 0.000 0.301 16 G C -1.430 173.104 174.900 -0.610 0.000 1.279 16 G CA -0.643 44.299 45.100 -0.263 0.000 1.019 16 G HN 0.375 nan 8.290 nan 0.000 0.497 17 F N -1.385 118.539 119.950 -0.045 0.000 2.619 17 F HA 0.577 5.100 4.527 -0.006 0.000 0.308 17 F C 0.826 176.615 175.800 -0.019 0.000 1.097 17 F CA -0.501 57.470 58.000 -0.049 0.000 0.953 17 F CB 2.059 41.019 39.000 -0.066 0.000 1.287 17 F HN 0.787 nan 8.300 nan 0.000 0.446 18 G N 0.275 109.170 108.800 0.158 0.000 2.504 18 G HA2 0.540 4.497 3.960 -0.005 0.000 0.257 18 G HA3 0.540 4.497 3.960 -0.005 0.000 0.257 18 G C 0.110 175.089 174.900 0.132 0.000 1.451 18 G CA -0.152 45.017 45.100 0.116 0.000 1.059 18 G HN 1.465 nan 8.290 nan 0.000 0.550 19 G N -3.411 105.462 108.800 0.121 0.000 2.719 19 G HA2 0.393 4.350 3.960 -0.005 0.000 0.686 19 G HA3 0.393 4.350 3.960 -0.005 0.000 0.686 19 G C 0.443 175.401 174.900 0.096 0.000 1.201 19 G CA 0.306 45.481 45.100 0.126 0.000 0.768 19 G HN 1.695 nan 8.290 nan 0.000 0.629 20 A N 1.030 123.906 122.820 0.092 0.000 2.140 20 A HA 0.338 4.655 4.320 -0.005 0.000 0.209 20 A C 1.054 178.679 177.584 0.069 0.000 1.181 20 A CA 0.774 52.853 52.037 0.070 0.000 0.824 20 A CB 0.116 19.152 19.000 0.060 0.000 0.879 20 A HN 0.687 nan 8.150 nan 0.000 0.480 21 N N 1.586 120.336 118.700 0.084 0.000 2.719 21 N HA 0.443 5.180 4.740 -0.005 0.000 0.243 21 N C 0.268 175.824 175.510 0.076 0.000 1.104 21 N CA 1.147 54.247 53.050 0.082 0.000 0.981 21 N CB 0.551 39.097 38.487 0.099 0.000 1.290 21 N HN 0.618 nan 8.380 nan 0.000 0.513 22 G N 1.496 110.337 108.800 0.068 0.000 2.662 22 G HA2 -0.199 3.758 3.960 -0.005 0.000 0.686 22 G HA3 -0.199 3.758 3.960 -0.005 0.000 0.686 22 G C -0.869 174.074 174.900 0.072 0.000 1.271 22 G CA -0.988 44.157 45.100 0.076 0.000 0.816 22 G HN 0.532 nan 8.290 nan 0.000 0.608 23 N N 0.045 118.797 118.700 0.086 0.000 2.463 23 N HA 0.609 5.347 4.740 -0.005 0.000 0.270 23 N C -0.445 175.142 175.510 0.129 0.000 1.205 23 N CA -0.231 52.862 53.050 0.072 0.000 0.974 23 N CB 0.816 39.290 38.487 -0.023 0.000 1.197 23 N HN 0.499 nan 8.380 nan 0.000 0.504 24 K N 1.106 121.557 120.400 0.084 0.000 2.535 24 K HA 0.468 4.785 4.320 -0.005 0.000 0.251 24 K C -1.072 175.548 176.600 0.034 0.000 0.942 24 K CA -0.427 55.855 56.287 -0.009 0.000 0.798 24 K CB 2.025 34.423 32.500 -0.170 0.000 1.267 24 K HN 0.501 nan 8.250 nan 0.000 0.434 25 I N -2.142 118.404 120.570 -0.040 0.000 2.846 25 I HA 0.650 4.817 4.170 -0.005 0.000 0.307 25 I C -0.673 175.439 176.117 -0.008 0.000 1.053 25 I CA -0.670 60.643 61.300 0.022 0.000 1.050 25 I CB 2.410 40.393 38.000 -0.027 0.000 1.239 25 I HN 0.465 nan 8.210 nan 0.000 0.439 26 S N 6.561 122.350 115.700 0.149 0.000 2.420 26 S HA 0.630 5.097 4.470 -0.005 0.000 0.313 26 S C -0.553 174.035 174.600 -0.019 0.000 1.079 26 S CA -0.755 57.519 58.200 0.124 0.000 1.104 26 S CB 0.165 63.473 63.200 0.180 0.000 0.969 26 S HN 0.690 nan 8.310 nan 0.000 0.471 27 L N 2.415 123.603 121.223 -0.058 0.000 2.309 27 L HA 0.784 5.122 4.340 -0.005 0.000 0.261 27 L C -1.582 175.293 176.870 0.008 0.000 1.021 27 L CA -1.078 53.767 54.840 0.008 0.000 0.823 27 L CB 1.454 43.559 42.059 0.077 0.000 1.366 27 L HN 0.460 nan 8.230 nan 0.000 0.423 28 F N 1.594 121.685 119.950 0.235 0.000 2.420 28 F HA 0.456 4.981 4.527 -0.004 0.000 0.352 28 F C -0.345 175.671 175.800 0.359 0.000 1.108 28 F CA 0.055 58.220 58.000 0.275 0.000 1.162 28 F CB 0.977 40.093 39.000 0.194 0.000 1.118 28 F HN 0.391 nan 8.300 nan 0.000 0.510 29 Y N 3.138 123.693 120.300 0.426 0.000 2.462 29 Y HA 0.281 4.829 4.550 -0.005 0.000 0.346 29 Y C 0.232 176.332 175.900 0.334 0.000 0.976 29 Y CA -1.311 56.963 58.100 0.290 0.000 1.044 29 Y CB 1.092 39.567 38.460 0.025 0.000 1.230 29 Y HN 0.596 nan 8.280 nan 0.000 0.455 30 N N 5.422 123.917 118.700 -0.342 0.000 2.701 30 N HA -0.325 4.412 4.740 -0.005 0.000 0.257 30 N C -0.430 175.143 175.510 0.103 0.000 0.969 30 N CA 1.712 54.669 53.050 -0.154 0.000 0.786 30 N CB -0.956 37.435 38.487 -0.159 0.000 0.917 30 N HN 0.854 nan 8.380 nan 0.000 0.541 31 N N -2.259 116.543 118.700 0.169 0.000 2.948 31 N HA -0.197 4.540 4.740 -0.005 0.000 0.239 31 N C -0.800 174.925 175.510 0.358 0.000 0.954 31 N CA 1.575 54.748 53.050 0.205 0.000 0.941 31 N CB -0.779 37.772 38.487 0.107 0.000 1.101 31 N HN 0.856 nan 8.380 nan 0.000 0.579 32 E N -0.040 120.435 120.200 0.458 0.000 2.308 32 E HA 0.409 4.756 4.350 -0.005 0.000 0.275 32 E C -0.570 176.220 176.600 0.318 0.000 0.890 32 E CA -1.051 55.578 56.400 0.381 0.000 0.754 32 E CB 1.608 31.451 29.700 0.239 0.000 1.207 32 E HN -0.164 nan 8.360 nan 0.000 0.426 33 L N 2.693 123.934 121.223 0.031 0.000 2.601 33 L HA 0.063 4.400 4.340 -0.005 0.000 0.277 33 L C -0.676 176.142 176.870 -0.085 0.000 1.219 33 L CA 0.897 55.635 54.840 -0.170 0.000 0.915 33 L CB -1.206 40.714 42.059 -0.232 0.000 1.160 33 L HN 0.602 nan 8.230 nan 0.000 0.494 34 Y N 2.762 122.995 120.300 -0.113 0.000 2.562 34 Y HA 0.503 5.050 4.550 -0.005 0.000 0.343 34 Y C 0.390 176.146 175.900 -0.240 0.000 1.025 34 Y CA -0.885 57.128 58.100 -0.144 0.000 1.082 34 Y CB 1.888 40.248 38.460 -0.167 0.000 1.264 34 Y HN 0.495 nan 8.280 nan 0.000 0.478 35 M N 3.226 122.683 119.600 -0.238 0.000 2.088 35 M HA 0.543 5.020 4.480 -0.005 0.000 0.346 35 M C -1.971 174.021 176.300 -0.514 0.000 1.111 35 M CA -0.679 54.227 55.300 -0.657 0.000 1.017 35 M CB 0.367 32.322 32.600 -1.076 0.000 1.568 35 M HN 0.397 nan 8.290 nan 0.000 0.445 36 V N 6.194 125.801 119.914 -0.513 0.000 2.350 36 V HA 0.360 4.477 4.120 -0.005 0.000 0.276 36 V C -0.122 175.685 176.094 -0.479 0.000 1.028 36 V CA -0.677 61.295 62.300 -0.546 0.000 0.860 36 V CB 0.950 32.374 31.823 -0.664 0.000 0.990 36 V HN 0.766 nan 8.190 nan 0.000 0.453 37 K N 4.944 125.081 120.400 -0.439 0.000 2.234 37 K HA 0.503 4.820 4.320 -0.005 0.000 0.277 37 K C -0.975 175.430 176.600 -0.326 0.000 1.038 37 K CA -0.252 55.868 56.287 -0.277 0.000 0.888 37 K CB 1.181 33.568 32.500 -0.189 0.000 1.091 37 K HN 0.417 nan 8.250 nan 0.000 0.467 38 F N 4.300 124.170 119.950 -0.133 0.000 2.385 38 F HA 0.224 4.747 4.527 -0.006 0.000 0.336 38 F C -1.477 174.301 175.800 -0.037 0.000 1.100 38 F CA -2.145 55.805 58.000 -0.084 0.000 1.116 38 F CB 0.671 39.630 39.000 -0.069 0.000 1.166 38 F HN 0.386 nan 8.300 nan 0.000 0.511 39 P HA 0.114 nan 4.420 nan 0.000 0.268 39 P C -2.689 174.711 177.300 0.167 0.000 1.205 39 P CA -1.135 62.060 63.100 0.159 0.000 0.771 39 P CB -0.019 31.796 31.700 0.193 0.000 0.858 40 P HA 0.332 nan 4.420 nan 0.000 0.293 40 P C -0.345 176.943 177.300 -0.019 0.000 1.300 40 P CA -0.435 62.697 63.100 0.054 0.000 0.792 40 P CB 0.767 32.494 31.700 0.044 0.000 0.925 41 K N 4.291 124.649 120.400 -0.070 0.000 2.276 41 K HA 0.310 4.627 4.320 -0.005 0.000 0.283 41 K C -1.478 174.966 176.600 -0.260 0.000 1.044 41 K CA -1.399 54.764 56.287 -0.206 0.000 0.944 41 K CB 0.098 32.530 32.500 -0.113 0.000 1.012 41 K HN 0.447 nan 8.250 nan 0.000 0.472 51 T N 3.097 117.532 114.554 -0.199 0.000 4.210 51 T HA 0.090 4.437 4.350 -0.005 0.000 0.229 51 T C 0.748 175.451 174.700 0.005 0.000 0.813 51 T CA 0.742 62.803 62.100 -0.066 0.000 0.888 51 T CB -0.990 67.797 68.868 -0.136 0.000 1.327 51 T HN 0.495 nan 8.240 nan 0.000 0.739 52 N N 0.070 118.832 118.700 0.102 0.000 2.294 52 N HA 0.101 4.838 4.740 -0.005 0.000 0.186 52 N C 2.060 177.713 175.510 0.237 0.000 1.107 52 N CA 0.681 53.900 53.050 0.280 0.000 0.884 52 N CB 0.031 38.623 38.487 0.176 0.000 1.030 52 N HN 0.583 nan 8.380 nan 0.000 0.482 53 G N 1.387 110.274 108.800 0.144 0.000 2.513 53 G HA2 -0.348 3.610 3.960 -0.005 0.000 0.219 53 G HA3 -0.348 3.610 3.960 -0.005 0.000 0.219 53 G C 1.979 176.927 174.900 0.080 0.000 1.160 53 G CA 1.518 46.692 45.100 0.124 0.000 0.767 53 G HN 0.545 nan 8.290 nan 0.000 0.571 54 C N -0.804 118.479 119.300 -0.029 0.000 2.440 54 C HA 0.192 4.649 4.460 -0.005 0.000 0.278 54 C C 2.497 177.471 174.990 -0.027 0.000 1.295 54 C CA 0.415 59.374 59.018 -0.098 0.000 1.738 54 C CB -1.600 25.986 27.740 -0.256 0.000 1.987 54 C HN 0.217 nan 8.230 nan 0.000 0.492 55 F N 2.755 122.778 119.950 0.122 0.000 2.091 55 F HA -0.130 4.394 4.527 -0.005 0.000 0.299 55 F C 2.893 178.817 175.800 0.208 0.000 1.103 55 F CA 2.100 60.203 58.000 0.171 0.000 1.228 55 F CB -1.190 37.917 39.000 0.178 0.000 0.984 55 F HN 0.161 nan 8.300 nan 0.000 0.477 56 S N -0.664 115.251 115.700 0.359 0.000 2.383 56 S HA -0.247 4.220 4.470 -0.005 0.000 0.229 56 S C 1.924 176.620 174.600 0.161 0.000 1.030 56 S CA 1.498 59.841 58.200 0.238 0.000 1.002 56 S CB -0.348 62.970 63.200 0.197 0.000 0.829 56 S HN 0.351 nan 8.310 nan 0.000 0.467 57 E N 0.729 121.017 120.200 0.147 0.000 2.031 57 E HA -0.157 4.190 4.350 -0.005 0.000 0.193 57 E C 1.764 178.462 176.600 0.162 0.000 0.994 57 E CA 1.334 57.798 56.400 0.107 0.000 0.800 57 E CB -0.497 29.248 29.700 0.076 0.000 0.752 57 E HN 0.619 nan 8.360 nan 0.000 0.447 58 Y N 0.261 120.632 120.300 0.118 0.000 2.049 58 Y HA -0.253 4.294 4.550 -0.005 0.000 0.277 58 Y C 2.137 178.200 175.900 0.272 0.000 1.143 58 Y CA 2.236 60.465 58.100 0.215 0.000 1.115 58 Y CB -0.664 37.907 38.460 0.186 0.000 0.975 58 Y HN -0.044 nan 8.280 nan 0.000 0.487 59 V N 0.928 121.028 119.914 0.309 0.000 2.252 59 V HA -0.388 3.729 4.120 -0.005 0.000 0.249 59 V C 2.724 178.826 176.094 0.014 0.000 1.056 59 V CA 2.176 64.547 62.300 0.119 0.000 1.022 59 V CB -1.822 30.093 31.823 0.153 0.000 0.641 59 V HN 0.625 nan 8.190 nan 0.000 0.445 60 A N -1.125 121.707 122.820 0.021 0.000 1.877 60 A HA -0.274 4.043 4.320 -0.005 0.000 0.216 60 A C 2.344 179.885 177.584 -0.071 0.000 1.186 60 A CA 2.280 54.291 52.037 -0.043 0.000 0.620 60 A CB -1.228 17.739 19.000 -0.054 0.000 0.822 60 A HN 0.598 nan 8.150 nan 0.000 0.443 61 C N -1.398 117.862 119.300 -0.067 0.000 2.422 61 C HA -0.090 4.367 4.460 -0.005 0.000 0.279 61 C C 2.572 177.435 174.990 -0.212 0.000 1.305 61 C CA 0.973 59.914 59.018 -0.128 0.000 1.757 61 C CB -1.558 26.106 27.740 -0.128 0.000 1.962 61 C HN 0.631 nan 8.230 nan 0.000 0.499 62 H N -0.240 118.701 119.070 -0.215 0.000 2.403 62 H HA 0.056 4.609 4.556 -0.005 0.000 0.298 62 H C 2.288 177.525 175.328 -0.151 0.000 1.059 62 H CA 1.299 57.212 56.048 -0.225 0.000 1.363 62 H CB -0.111 29.422 29.762 -0.381 0.000 1.410 62 H HN 0.467 nan 8.280 nan 0.000 0.528 63 I N 0.270 120.821 120.570 -0.030 0.000 2.142 63 I HA -0.236 3.932 4.170 -0.005 0.000 0.240 63 I C 2.489 178.555 176.117 -0.085 0.000 1.078 63 I CA 0.755 62.017 61.300 -0.063 0.000 1.343 63 I CB -0.266 37.682 38.000 -0.086 0.000 1.046 63 I HN -0.007 nan 8.210 nan 0.000 0.405 64 V N 1.689 121.541 119.914 -0.103 0.000 2.439 64 V HA -0.341 3.776 4.120 -0.005 0.000 0.253 64 V C 2.222 178.260 176.094 -0.094 0.000 1.074 64 V CA 2.459 64.691 62.300 -0.113 0.000 1.076 64 V CB -1.099 30.651 31.823 -0.121 0.000 0.664 64 V HN 0.550 nan 8.190 nan 0.000 0.461 65 N N 0.804 119.448 118.700 -0.093 0.000 2.080 65 N HA -0.173 4.564 4.740 -0.005 0.000 0.189 65 N C 1.976 177.454 175.510 -0.054 0.000 1.036 65 N CA 2.000 55.002 53.050 -0.079 0.000 0.846 65 N CB -0.335 38.090 38.487 -0.102 0.000 1.015 65 N HN 0.530 nan 8.380 nan 0.000 0.423 66 S N 0.860 116.532 115.700 -0.045 0.000 2.374 66 S HA -0.151 4.316 4.470 -0.005 0.000 0.227 66 S C 1.966 176.533 174.600 -0.054 0.000 1.037 66 S CA 1.233 59.408 58.200 -0.040 0.000 1.024 66 S CB -1.007 62.171 63.200 -0.037 0.000 0.861 66 S HN 0.402 nan 8.310 nan 0.000 0.456 67 L N 1.347 122.529 121.223 -0.068 0.000 2.642 67 L HA 0.102 4.439 4.340 -0.005 0.000 0.236 67 L C 1.973 178.807 176.870 -0.061 0.000 1.169 67 L CA 0.604 55.399 54.840 -0.075 0.000 0.851 67 L CB -1.463 40.541 42.059 -0.091 0.000 0.968 67 L HN 0.661 nan 8.230 nan 0.000 0.453 68 G N 0.203 108.973 108.800 -0.050 0.000 2.141 68 G HA2 -0.264 3.693 3.960 -0.005 0.000 0.242 68 G HA3 -0.264 3.693 3.960 -0.005 0.000 0.242 68 G C 0.085 174.967 174.900 -0.030 0.000 0.982 68 G CA -0.265 44.814 45.100 -0.036 0.000 0.662 68 G HN 0.236 nan 8.290 nan 0.000 0.527 69 L N 0.310 121.509 121.223 -0.041 0.000 2.334 69 L HA 0.443 4.780 4.340 -0.005 0.000 0.277 69 L C 1.073 177.930 176.870 -0.022 0.000 1.075 69 L CA -0.785 54.038 54.840 -0.028 0.000 0.804 69 L CB 1.174 43.198 42.059 -0.057 0.000 1.174 69 L HN 0.103 nan 8.230 nan 0.000 0.438 70 K N 2.236 122.637 120.400 0.002 0.000 2.436 70 K HA 0.303 4.620 4.320 -0.005 0.000 0.282 70 K C -0.976 175.615 176.600 -0.015 0.000 1.044 70 K CA 0.066 56.343 56.287 -0.017 0.000 1.028 70 K CB 0.583 33.066 32.500 -0.027 0.000 0.919 70 K HN 0.366 nan 8.250 nan 0.000 0.474 71 V N 4.690 124.583 119.914 -0.034 0.000 3.012 71 V HA 0.172 4.289 4.120 -0.005 0.000 0.307 71 V C -1.300 174.787 176.094 -0.011 0.000 1.166 71 V CA -0.865 61.423 62.300 -0.020 0.000 0.974 71 V CB 2.169 33.961 31.823 -0.053 0.000 1.040 71 V HN 0.942 nan 8.190 nan 0.000 0.428 72 Q N 3.492 123.333 119.800 0.070 0.000 2.349 72 Q HA 0.217 4.554 4.340 -0.005 0.000 0.287 72 Q C -0.388 175.606 176.000 -0.009 0.000 1.044 72 Q CA 0.203 56.077 55.803 0.118 0.000 0.918 72 Q CB 0.561 29.450 28.738 0.251 0.000 1.242 72 Q HN 0.703 nan 8.270 nan 0.000 0.405 73 E N 2.444 122.641 120.200 -0.006 0.000 2.257 73 E HA 0.095 4.442 4.350 -0.005 0.000 0.278 73 E C -0.442 176.191 176.600 0.054 0.000 1.049 73 E CA 0.020 56.404 56.400 -0.026 0.000 0.876 73 E CB 0.780 30.508 29.700 0.046 0.000 1.035 73 E HN 0.701 nan 8.360 nan 0.000 0.419 74 T N 1.071 115.636 114.554 0.019 0.000 2.888 74 T HA 0.668 5.015 4.350 -0.005 0.000 0.284 74 T C -0.287 174.696 174.700 0.471 0.000 1.017 74 T CA -0.877 61.350 62.100 0.212 0.000 1.022 74 T CB 0.851 69.825 68.868 0.176 0.000 1.013 74 T HN 0.245 nan 8.240 nan 0.000 0.465 75 L N 2.317 123.787 121.223 0.412 0.000 2.401 75 L HA 0.562 4.899 4.340 -0.005 0.000 0.266 75 L C -0.343 176.678 176.870 0.251 0.000 0.991 75 L CA -1.114 53.958 54.840 0.388 0.000 0.818 75 L CB 2.113 44.310 42.059 0.229 0.000 1.321 75 L HN 0.539 nan 8.230 nan 0.000 0.413 76 L N 1.318 122.605 121.223 0.107 0.000 2.416 76 L HA 0.917 5.254 4.340 -0.005 0.000 0.262 76 L C 0.589 177.627 176.870 0.279 0.000 1.093 76 L CA -0.255 54.626 54.840 0.068 0.000 0.801 76 L CB 1.601 43.573 42.059 -0.144 0.000 1.191 76 L HN 0.830 nan 8.230 nan 0.000 0.459 77 G N -0.302 108.743 108.800 0.409 0.000 2.327 77 G HA2 0.345 4.302 3.960 -0.005 0.000 0.291 77 G HA3 0.345 4.302 3.960 -0.005 0.000 0.291 77 G C -1.224 173.719 174.900 0.072 0.000 1.290 77 G CA -0.177 45.123 45.100 0.333 0.000 0.857 77 G HN 0.626 nan 8.290 nan 0.000 0.520 78 T N -2.437 112.134 114.554 0.027 0.000 2.885 78 T HA 0.728 5.075 4.350 -0.005 0.000 0.285 78 T C -1.308 173.483 174.700 0.153 0.000 1.019 78 T CA -0.698 61.378 62.100 -0.041 0.000 1.010 78 T CB 2.344 71.115 68.868 -0.161 0.000 1.022 78 T HN 1.178 nan 8.240 nan 0.000 0.466 79 Y N 1.154 121.445 120.300 -0.015 0.000 2.421 79 Y HA 0.401 4.949 4.550 -0.004 0.000 0.339 79 Y C 0.359 176.312 175.900 0.090 0.000 0.996 79 Y CA -0.926 57.208 58.100 0.057 0.000 1.046 79 Y CB 1.588 40.102 38.460 0.090 0.000 1.226 79 Y HN 0.910 nan 8.280 nan 0.000 0.445 80 K N 5.638 125.773 120.400 -0.441 0.000 3.264 80 K HA -0.402 3.916 4.320 -0.005 0.000 0.267 80 K C -0.070 176.493 176.600 -0.062 0.000 0.886 80 K CA 1.295 57.422 56.287 -0.266 0.000 0.665 80 K CB -0.999 31.376 32.500 -0.209 0.000 1.447 80 K HN 0.936 nan 8.250 nan 0.000 0.464 81 N N -2.223 116.437 118.700 -0.067 0.000 2.980 81 N HA -0.143 4.594 4.740 -0.005 0.000 0.219 81 N C -0.354 175.151 175.510 -0.008 0.000 0.883 81 N CA 1.589 54.615 53.050 -0.040 0.000 1.018 81 N CB -0.550 37.920 38.487 -0.028 0.000 1.041 81 N HN 0.395 nan 8.380 nan 0.000 0.592 82 K N 0.822 121.262 120.400 0.067 0.000 2.098 82 K HA 0.548 4.865 4.320 -0.005 0.000 0.261 82 K C 0.483 177.047 176.600 -0.060 0.000 0.987 82 K CA -0.336 55.998 56.287 0.078 0.000 0.916 82 K CB 1.235 33.911 32.500 0.293 0.000 1.039 82 K HN 0.064 nan 8.250 nan 0.000 0.455 83 I N 3.683 124.164 120.570 -0.148 0.000 2.301 83 I HA 0.129 4.296 4.170 -0.005 0.000 0.292 83 I C -0.039 175.896 176.117 -0.302 0.000 1.046 83 I CA -0.680 60.442 61.300 -0.296 0.000 1.282 83 I CB 0.480 38.254 38.000 -0.376 0.000 1.409 83 I HN 0.297 nan 8.210 nan 0.000 0.484 84 V N 5.072 124.784 119.914 -0.335 0.000 3.177 84 V HA 0.680 4.798 4.120 -0.005 0.000 0.319 84 V C -0.500 175.395 176.094 -0.332 0.000 1.125 84 V CA -0.772 61.259 62.300 -0.448 0.000 1.029 84 V CB 2.232 33.608 31.823 -0.745 0.000 1.119 84 V HN 0.423 nan 8.190 nan 0.000 0.452 85 V N 1.094 120.811 119.914 -0.329 0.000 2.540 85 V HA 0.897 5.014 4.120 -0.005 0.000 0.302 85 V C 0.153 176.079 176.094 -0.281 0.000 1.035 85 V CA 0.131 62.309 62.300 -0.203 0.000 0.873 85 V CB 1.164 32.934 31.823 -0.087 0.000 0.992 85 V HN 1.683 nan 8.190 nan 0.000 0.428 86 A N 5.962 128.624 122.820 -0.263 0.000 2.288 86 A HA 0.717 5.034 4.320 -0.005 0.000 0.320 86 A C -0.379 177.257 177.584 0.087 0.000 1.217 86 A CA -0.383 51.480 52.037 -0.291 0.000 0.840 86 A CB 0.657 19.198 19.000 -0.765 0.000 1.179 86 A HN 1.001 nan 8.150 nan 0.000 0.504 87 C N 2.512 121.841 119.300 0.050 0.000 2.319 87 C HA 0.439 4.896 4.460 -0.005 0.000 0.323 87 C C 0.597 175.510 174.990 -0.129 0.000 1.277 87 C CA -0.877 58.148 59.018 0.011 0.000 1.517 87 C CB 0.412 28.101 27.740 -0.087 0.000 2.206 87 C HN 0.945 nan 8.230 nan 0.000 0.486 88 K N 2.792 123.017 120.400 -0.291 0.000 2.402 88 K HA -0.054 4.263 4.320 -0.005 0.000 0.279 88 K C 0.400 176.794 176.600 -0.343 0.000 1.082 88 K CA 0.341 56.230 56.287 -0.663 0.000 1.080 88 K CB 0.198 32.392 32.500 -0.511 0.000 0.899 88 K HN 0.737 nan 8.250 nan 0.000 0.469 89 D N 4.755 124.951 120.400 -0.341 0.000 2.520 89 D HA -0.157 4.480 4.640 -0.005 0.000 0.243 89 D C 0.334 176.539 176.300 -0.158 0.000 1.160 89 D CA 0.286 54.134 54.000 -0.253 0.000 0.877 89 D CB 0.285 41.018 40.800 -0.111 0.000 1.150 89 D HN 0.524 nan 8.370 nan 0.000 0.494 90 F N 0.572 120.496 119.950 -0.044 0.000 2.664 90 F HA 0.197 4.720 4.527 -0.006 0.000 0.303 90 F C 1.137 176.969 175.800 0.052 0.000 1.092 90 F CA -0.576 57.410 58.000 -0.022 0.000 1.305 90 F CB -0.006 38.951 39.000 -0.072 0.000 1.054 90 F HN 0.133 nan 8.300 nan 0.000 0.565 91 T N -0.753 113.854 114.554 0.088 0.000 3.278 91 T HA 0.515 4.862 4.350 -0.005 0.000 0.246 91 T C -0.002 174.752 174.700 0.089 0.000 1.281 91 T CA -0.016 62.172 62.100 0.147 0.000 1.281 91 T CB -0.365 68.505 68.868 0.003 0.000 1.064 91 T HN 0.284 nan 8.240 nan 0.000 0.628 92 T N -1.916 112.726 114.554 0.146 0.000 2.654 92 T HA 0.585 4.932 4.350 -0.005 0.000 0.289 92 T C 0.052 174.825 174.700 0.121 0.000 1.062 92 T CA -0.547 61.599 62.100 0.077 0.000 1.041 92 T CB 1.674 70.570 68.868 0.046 0.000 1.417 92 T HN 0.362 nan 8.240 nan 0.000 0.510 93 H N -1.217 117.789 119.070 -0.107 0.000 4.199 93 H HA -0.129 4.424 4.556 -0.005 0.000 0.124 93 H C -0.018 175.112 175.328 -0.329 0.000 0.666 93 H CA 1.390 57.326 56.048 -0.187 0.000 1.223 93 H CB -0.767 28.900 29.762 -0.158 0.000 0.616 93 H HN 0.776 nan 8.280 nan 0.000 0.619 94 Q N 0.641 120.259 119.800 -0.303 0.000 2.310 94 Q HA 0.485 4.822 4.340 -0.005 0.000 0.270 94 Q C -1.224 174.626 176.000 -0.250 0.000 1.025 94 Q CA -0.773 54.909 55.803 -0.202 0.000 0.772 94 Q CB 1.202 29.875 28.738 -0.109 0.000 1.253 94 Q HN 0.316 nan 8.270 nan 0.000 0.450 95 Y N 0.846 121.173 120.300 0.044 0.000 2.545 95 Y HA 0.416 4.963 4.550 -0.006 0.000 0.324 95 Y C 0.077 175.978 175.900 0.001 0.000 1.220 95 Y CA -0.709 57.404 58.100 0.021 0.000 1.290 95 Y CB 1.502 39.995 38.460 0.055 0.000 1.355 95 Y HN 0.612 nan 8.280 nan 0.000 0.516 96 E N 0.853 121.172 120.200 0.198 0.000 2.272 96 E HA 0.454 4.801 4.350 -0.005 0.000 0.269 96 E C -2.184 174.491 176.600 0.125 0.000 0.877 96 E CA -1.043 55.417 56.400 0.101 0.000 0.755 96 E CB 1.738 31.462 29.700 0.041 0.000 1.192 96 E HN 0.482 nan 8.360 nan 0.000 0.422 97 L N 5.041 126.331 121.223 0.111 0.000 2.255 97 L HA 0.389 4.726 4.340 -0.005 0.000 0.289 97 L C -1.494 175.474 176.870 0.164 0.000 1.046 97 L CA -0.530 54.399 54.840 0.150 0.000 0.816 97 L CB 1.254 43.383 42.059 0.116 0.000 1.197 97 L HN 0.519 nan 8.230 nan 0.000 0.427 98 V N 5.003 125.064 119.914 0.246 0.000 2.347 98 V HA 0.355 4.472 4.120 -0.005 0.000 0.280 98 V C -0.264 176.032 176.094 0.336 0.000 1.021 98 V CA -0.876 61.596 62.300 0.288 0.000 0.847 98 V CB 1.109 33.152 31.823 0.367 0.000 0.990 98 V HN 0.831 nan 8.190 nan 0.000 0.444 99 D N 3.081 123.624 120.400 0.237 0.000 2.354 99 D HA 0.080 4.717 4.640 -0.005 0.000 0.247 99 D C 0.901 177.270 176.300 0.116 0.000 1.138 99 D CA -0.766 53.340 54.000 0.176 0.000 0.958 99 D CB 0.933 41.834 40.800 0.168 0.000 1.144 99 D HN 0.276 nan 8.370 nan 0.000 0.458 100 F N 0.440 120.199 119.950 -0.318 0.000 2.126 100 F HA -0.130 4.397 4.527 -0.000 0.000 0.299 100 F C 2.050 177.707 175.800 -0.239 0.000 1.096 100 F CA 1.185 58.895 58.000 -0.483 0.000 1.255 100 F CB -0.347 37.769 39.000 -1.474 0.000 0.997 100 F HN 0.424 nan 8.300 nan 0.000 0.479 101 L N -0.547 120.550 121.223 -0.210 0.000 2.089 101 L HA -0.312 4.026 4.340 -0.005 0.000 0.213 101 L C 2.370 179.109 176.870 -0.219 0.000 1.079 101 L CA 2.064 56.785 54.840 -0.199 0.000 0.758 101 L CB -0.607 41.444 42.059 -0.014 0.000 0.891 101 L HN 0.144 nan 8.230 nan 0.000 0.433 102 S N -0.276 115.355 115.700 -0.115 0.000 2.368 102 S HA -0.147 4.320 4.470 -0.005 0.000 0.224 102 S C 1.803 176.325 174.600 -0.129 0.000 1.029 102 S CA 1.216 59.380 58.200 -0.060 0.000 0.988 102 S CB -0.302 62.930 63.200 0.053 0.000 0.838 102 S HN 0.453 nan 8.310 nan 0.000 0.462 103 L N 1.660 122.758 121.223 -0.208 0.000 1.994 103 L HA -0.132 4.205 4.340 -0.005 0.000 0.208 103 L C 2.461 179.050 176.870 -0.467 0.000 1.071 103 L CA 1.707 56.304 54.840 -0.405 0.000 0.745 103 L CB -0.418 41.353 42.059 -0.480 0.000 0.892 103 L HN 0.283 nan 8.230 nan 0.000 0.431 104 K N -0.213 119.778 120.400 -0.681 0.000 2.280 104 K HA -0.226 4.091 4.320 -0.005 0.000 0.202 104 K C 1.609 178.040 176.600 -0.282 0.000 1.047 104 K CA 1.331 57.283 56.287 -0.559 0.000 0.942 104 K CB -0.026 32.022 32.500 -0.752 0.000 0.739 104 K HN 0.254 nan 8.250 nan 0.000 0.457 105 N N 0.230 118.787 118.700 -0.238 0.000 2.520 105 N HA -0.099 4.638 4.740 -0.005 0.000 0.185 105 N C 1.234 176.681 175.510 -0.106 0.000 1.068 105 N CA 1.513 54.482 53.050 -0.135 0.000 0.911 105 N CB -0.027 38.401 38.487 -0.099 0.000 0.961 105 N HN 0.405 nan 8.380 nan 0.000 0.446 106 T N -2.987 111.488 114.554 -0.132 0.000 3.081 106 T HA 0.084 4.431 4.350 -0.005 0.000 0.255 106 T C 0.876 175.538 174.700 -0.064 0.000 1.113 106 T CA 0.118 62.160 62.100 -0.097 0.000 1.082 106 T CB -0.063 68.733 68.868 -0.121 0.000 0.939 106 T HN -0.103 nan 8.240 nan 0.000 0.506 107 M N 3.132 122.699 119.600 -0.056 0.000 3.709 107 M HA 0.319 4.796 4.480 -0.005 0.000 0.197 107 M C 1.356 177.660 176.300 0.007 0.000 1.511 107 M CA -0.890 54.427 55.300 0.027 0.000 1.688 107 M CB -1.265 31.396 32.600 0.103 0.000 1.109 107 M HN 0.480 nan 8.290 nan 0.000 0.561 108 I N -0.158 120.409 120.570 -0.005 0.000 2.454 108 I HA -0.231 3.936 4.170 -0.005 0.000 0.254 108 I C 1.976 178.080 176.117 -0.021 0.000 1.156 108 I CA 1.266 62.556 61.300 -0.018 0.000 1.433 108 I CB -0.594 37.397 38.000 -0.016 0.000 1.082 108 I HN 0.385 nan 8.210 nan 0.000 0.432 109 E N 2.393 122.588 120.200 -0.008 0.000 2.347 109 E HA -0.136 4.211 4.350 -0.005 0.000 0.196 109 E C 2.022 178.571 176.600 -0.084 0.000 1.008 109 E CA 0.865 57.249 56.400 -0.027 0.000 0.852 109 E CB -0.600 29.104 29.700 0.007 0.000 0.783 109 E HN 0.618 nan 8.360 nan 0.000 0.505 110 L N 1.011 122.164 121.223 -0.117 0.000 2.551 110 L HA -0.022 4.316 4.340 -0.005 0.000 0.228 110 L C 0.501 177.307 176.870 -0.107 0.000 1.153 110 L CA 0.444 55.175 54.840 -0.182 0.000 0.851 110 L CB -0.629 41.315 42.059 -0.192 0.000 0.959 110 L HN 0.055 nan 8.230 nan 0.000 0.451 111 E N 1.288 121.446 120.200 -0.071 0.000 2.068 111 E HA -0.256 4.091 4.350 -0.005 0.000 0.192 111 E C -0.094 176.478 176.600 -0.047 0.000 1.358 111 E CA 0.765 57.135 56.400 -0.050 0.000 0.696 111 E CB -0.891 28.785 29.700 -0.041 0.000 1.065 111 E HN 0.416 nan 8.360 nan 0.000 0.327 112 K N -0.115 120.256 120.400 -0.049 0.000 2.469 112 K HA 0.300 4.617 4.320 -0.005 0.000 0.254 112 K C -0.458 176.122 176.600 -0.034 0.000 0.939 112 K CA -0.589 55.676 56.287 -0.038 0.000 0.812 112 K CB 1.986 34.463 32.500 -0.038 0.000 1.301 112 K HN 0.050 nan 8.250 nan 0.000 0.433 113 S N 0.741 116.426 115.700 -0.025 0.000 2.552 113 S HA 0.043 4.510 4.470 -0.005 0.000 0.289 113 S C 1.353 175.934 174.600 -0.032 0.000 1.304 113 S CA 0.342 58.527 58.200 -0.026 0.000 1.063 113 S CB 0.573 63.763 63.200 -0.016 0.000 0.848 113 S HN 0.761 nan 8.310 nan 0.000 0.499 114 G N 3.873 112.644 108.800 -0.049 0.000 2.462 114 G HA2 -0.206 3.751 3.960 -0.005 0.000 0.220 114 G HA3 -0.206 3.751 3.960 -0.005 0.000 0.220 114 G C 1.314 176.187 174.900 -0.045 0.000 1.121 114 G CA 0.783 45.835 45.100 -0.080 0.000 0.758 114 G HN 0.780 nan 8.290 nan 0.000 0.559 115 K N 0.607 120.997 120.400 -0.017 0.000 2.217 115 K HA -0.062 4.255 4.320 -0.005 0.000 0.202 115 K C 0.310 176.936 176.600 0.043 0.000 1.051 115 K CA 0.294 56.586 56.287 0.009 0.000 0.952 115 K CB -0.131 32.363 32.500 -0.010 0.000 0.736 115 K HN 0.353 nan 8.250 nan 0.000 0.453 116 D N 0.482 120.903 120.400 0.034 0.000 2.425 116 D HA -0.053 4.584 4.640 -0.005 0.000 0.247 116 D C 0.208 176.566 176.300 0.097 0.000 1.147 116 D CA 0.260 54.291 54.000 0.052 0.000 0.879 116 D CB 1.137 41.954 40.800 0.029 0.000 1.179 116 D HN 0.157 nan 8.370 nan 0.000 0.456 117 T N 1.002 115.622 114.554 0.110 0.000 3.258 117 T HA 0.103 4.450 4.350 -0.005 0.000 0.263 117 T C 0.536 175.303 174.700 0.111 0.000 0.983 117 T CA -0.917 61.273 62.100 0.150 0.000 0.907 117 T CB -0.495 68.476 68.868 0.171 0.000 1.096 117 T HN 0.369 nan 8.240 nan 0.000 0.556 118 N N 1.610 120.361 118.700 0.085 0.000 2.411 118 N HA -0.032 4.705 4.740 -0.005 0.000 0.261 118 N C 1.075 176.627 175.510 0.070 0.000 1.248 118 N CA -0.206 52.883 53.050 0.065 0.000 0.885 118 N CB 0.953 39.468 38.487 0.047 0.000 1.062 118 N HN 0.287 nan 8.380 nan 0.000 0.471 119 L N 5.545 126.799 121.223 0.052 0.000 2.046 119 L HA -0.117 4.220 4.340 -0.005 0.000 0.208 119 L C 1.640 178.541 176.870 0.053 0.000 1.077 119 L CA 1.722 56.584 54.840 0.035 0.000 0.747 119 L CB -0.833 41.234 42.059 0.013 0.000 0.896 119 L HN 0.587 nan 8.230 nan 0.000 0.432 120 N N 0.090 118.836 118.700 0.076 0.000 2.188 120 N HA -0.159 4.578 4.740 -0.005 0.000 0.184 120 N C 1.430 177.002 175.510 0.104 0.000 1.018 120 N CA 1.459 54.566 53.050 0.094 0.000 0.858 120 N CB -0.346 38.191 38.487 0.084 0.000 0.989 120 N HN 0.455 nan 8.380 nan 0.000 0.426 121 D N 0.198 120.646 120.400 0.079 0.000 2.144 121 D HA -0.052 4.585 4.640 -0.005 0.000 0.200 121 D C 2.105 178.514 176.300 0.181 0.000 0.978 121 D CA 0.368 54.424 54.000 0.093 0.000 0.833 121 D CB -0.299 40.524 40.800 0.039 0.000 0.961 121 D HN -0.015 nan 8.370 nan 0.000 0.470 122 V N 1.123 121.126 119.914 0.148 0.000 2.255 122 V HA -0.228 3.889 4.120 -0.005 0.000 0.247 122 V C 2.625 178.746 176.094 0.045 0.000 1.051 122 V CA 1.289 63.693 62.300 0.173 0.000 1.018 122 V CB -0.522 31.292 31.823 -0.015 0.000 0.641 122 V HN 0.218 nan 8.190 nan 0.000 0.445 123 L N -1.348 119.843 121.223 -0.052 0.000 2.131 123 L HA -0.223 4.114 4.340 -0.005 0.000 0.210 123 L C 2.438 179.348 176.870 0.066 0.000 1.092 123 L CA 1.942 56.751 54.840 -0.052 0.000 0.759 123 L CB -0.671 41.413 42.059 0.042 0.000 0.903 123 L HN 0.473 nan 8.230 nan 0.000 0.435 124 Y N 0.792 121.100 120.300 0.013 0.000 2.114 124 Y HA -0.275 4.272 4.550 -0.005 0.000 0.284 124 Y C 2.545 178.458 175.900 0.023 0.000 1.143 124 Y CA 1.564 59.676 58.100 0.020 0.000 1.135 124 Y CB -0.244 38.227 38.460 0.019 0.000 0.980 124 Y HN 0.076 nan 8.280 nan 0.000 0.499 125 A N 0.599 123.548 122.820 0.215 0.000 1.933 125 A HA -0.181 4.136 4.320 -0.005 0.000 0.218 125 A C 2.284 179.899 177.584 0.051 0.000 1.175 125 A CA 1.950 54.053 52.037 0.111 0.000 0.628 125 A CB -1.220 17.884 19.000 0.173 0.000 0.814 125 A HN 0.626 nan 8.150 nan 0.000 0.444 126 I N -0.251 120.391 120.570 0.121 0.000 2.335 126 I HA -0.244 3.923 4.170 -0.005 0.000 0.251 126 I C 1.718 177.819 176.117 -0.028 0.000 1.129 126 I CA 1.473 62.823 61.300 0.084 0.000 1.402 126 I CB -0.335 37.650 38.000 -0.025 0.000 1.069 126 I HN 0.260 nan 8.210 nan 0.000 0.424 127 D N 0.562 120.899 120.400 -0.106 0.000 2.137 127 D HA -0.101 4.536 4.640 -0.005 0.000 0.202 127 D C 1.586 177.735 176.300 -0.252 0.000 0.970 127 D CA 1.166 55.071 54.000 -0.158 0.000 0.837 127 D CB -0.288 40.415 40.800 -0.162 0.000 0.981 127 D HN 0.272 nan 8.370 nan 0.000 0.475 128 N N 0.125 118.609 118.700 -0.361 0.000 2.336 128 N HA 0.021 4.758 4.740 -0.005 0.000 0.189 128 N C -0.062 175.299 175.510 -0.248 0.000 1.113 128 N CA -0.004 52.837 53.050 -0.348 0.000 0.858 128 N CB 0.299 38.488 38.487 -0.498 0.000 0.970 128 N HN 0.238 nan 8.380 nan 0.000 0.471 129 Q N -0.466 119.183 119.800 -0.252 0.000 2.249 129 Q HA 0.237 4.574 4.340 -0.005 0.000 0.226 129 Q C -0.136 175.661 176.000 -0.338 0.000 0.983 129 Q CA 0.313 55.968 55.803 -0.248 0.000 0.930 129 Q CB 0.482 29.023 28.738 -0.329 0.000 1.193 129 Q HN 0.259 nan 8.270 nan 0.000 0.508 130 H N -0.086 118.834 119.070 -0.251 0.000 2.885 130 H HA 0.268 4.820 4.556 -0.005 0.000 0.254 130 H C 0.093 175.457 175.328 0.060 0.000 1.185 130 H CA -0.055 55.950 56.048 -0.071 0.000 1.029 130 H CB 0.340 30.086 29.762 -0.027 0.000 1.743 130 H HN 0.654 nan 8.280 nan 0.000 0.632 131 F N 0.581 120.369 119.950 -0.271 0.000 2.219 131 F HA 0.067 4.590 4.527 -0.007 0.000 0.294 131 F C 0.711 176.397 175.800 -0.189 0.000 1.086 131 F CA 0.622 58.339 58.000 -0.473 0.000 1.330 131 F CB 0.715 38.932 39.000 -1.305 0.000 1.047 131 F HN 0.001 nan 8.300 nan 0.000 0.495 132 I N -0.076 120.528 120.570 0.055 0.000 2.865 132 I HA 0.135 4.302 4.170 -0.005 0.000 0.302 132 I C -0.334 175.821 176.117 0.063 0.000 1.140 132 I CA -0.993 60.372 61.300 0.107 0.000 1.021 132 I CB 1.573 39.703 38.000 0.215 0.000 1.233 132 I HN -0.197 nan 8.210 nan 0.000 0.427 133 E N 6.209 126.449 120.200 0.067 0.000 2.614 133 E HA 0.008 4.355 4.350 -0.005 0.000 0.245 133 E C -1.865 174.763 176.600 0.047 0.000 1.039 133 E CA -0.815 55.609 56.400 0.041 0.000 0.948 133 E CB 0.654 30.384 29.700 0.050 0.000 0.937 133 E HN 0.199 nan 8.360 nan 0.000 0.498 134 P HA -0.279 nan 4.420 nan 0.000 0.218 134 P C 0.844 178.178 177.300 0.055 0.000 1.154 134 P CA 1.862 64.968 63.100 0.010 0.000 0.872 134 P CB 0.092 31.763 31.700 -0.049 0.000 0.790 135 K N -0.200 120.232 120.400 0.053 0.000 2.148 135 K HA -0.087 4.230 4.320 -0.005 0.000 0.204 135 K C 1.712 178.374 176.600 0.104 0.000 1.050 135 K CA 1.279 57.611 56.287 0.075 0.000 0.942 135 K CB -0.490 32.043 32.500 0.056 0.000 0.724 135 K HN -0.029 nan 8.250 nan 0.000 0.446 136 V N 1.986 121.962 119.914 0.103 0.000 2.307 136 V HA -0.219 3.898 4.120 -0.005 0.000 0.245 136 V C 2.427 178.627 176.094 0.176 0.000 1.045 136 V CA 1.355 63.729 62.300 0.123 0.000 1.024 136 V CB -0.347 31.537 31.823 0.102 0.000 0.651 136 V HN 0.363 nan 8.190 nan 0.000 0.449 137 L N -0.274 121.060 121.223 0.185 0.000 2.042 137 L HA -0.248 4.089 4.340 -0.005 0.000 0.210 137 L C 2.629 179.657 176.870 0.264 0.000 1.076 137 L CA 2.022 57.014 54.840 0.252 0.000 0.749 137 L CB -0.315 41.902 42.059 0.264 0.000 0.893 137 L HN 0.319 nan 8.230 nan 0.000 0.432 138 K N -1.069 119.448 120.400 0.194 0.000 2.057 138 K HA -0.190 4.127 4.320 -0.005 0.000 0.207 138 K C 2.181 178.952 176.600 0.284 0.000 1.049 138 K CA 1.693 58.105 56.287 0.208 0.000 0.931 138 K CB -0.110 32.510 32.500 0.199 0.000 0.714 138 K HN 0.405 nan 8.250 nan 0.000 0.440 139 C N 0.154 119.598 119.300 0.241 0.000 2.436 139 C HA -0.139 4.318 4.460 -0.005 0.000 0.277 139 C C 2.368 177.465 174.990 0.179 0.000 1.241 139 C CA 0.777 59.923 59.018 0.213 0.000 1.721 139 C CB -1.004 26.832 27.740 0.160 0.000 2.043 139 C HN 0.607 nan 8.230 nan 0.000 0.472 140 F N 1.080 121.056 119.950 0.044 0.000 2.091 140 F HA -0.240 4.283 4.527 -0.006 0.000 0.299 140 F C 2.013 177.734 175.800 -0.132 0.000 1.103 140 F CA 2.198 60.177 58.000 -0.035 0.000 1.228 140 F CB -0.787 38.191 39.000 -0.035 0.000 0.984 140 F HN 0.285 nan 8.300 nan 0.000 0.477 141 F N -0.482 119.212 119.950 -0.427 0.000 2.171 141 F HA -0.146 4.378 4.527 -0.005 0.000 0.300 141 F C 1.736 177.092 175.800 -0.740 0.000 1.090 141 F CA 1.804 59.282 58.000 -0.869 0.000 1.293 141 F CB -0.819 37.717 39.000 -0.774 0.000 1.013 141 F HN 0.049 nan 8.300 nan 0.000 0.486 142 W N 0.587 121.715 121.300 -0.287 0.000 2.518 142 W HA -0.072 4.586 4.660 -0.002 0.000 0.273 142 W C 2.105 178.477 176.519 -0.245 0.000 1.247 142 W CA 0.600 57.791 57.345 -0.256 0.000 1.288 142 W CB -0.289 29.141 29.460 -0.049 0.000 1.107 142 W HN -0.076 nan 8.180 nan 0.000 0.586 143 D N -0.097 120.251 120.400 -0.086 0.000 2.117 143 D HA -0.241 4.396 4.640 -0.005 0.000 0.197 143 D C 2.008 178.125 176.300 -0.304 0.000 0.987 143 D CA 1.563 55.474 54.000 -0.149 0.000 0.829 143 D CB -0.620 40.086 40.800 -0.155 0.000 0.961 143 D HN 0.109 nan 8.370 nan 0.000 0.460 144 M N -0.851 118.383 119.600 -0.610 0.000 2.175 144 M HA -0.123 4.354 4.480 -0.005 0.000 0.264 144 M C 1.907 177.898 176.300 -0.515 0.000 1.063 144 M CA 1.065 55.955 55.300 -0.683 0.000 1.119 144 M CB -0.069 31.870 32.600 -1.102 0.000 1.377 144 M HN -0.008 nan 8.290 nan 0.000 0.415 145 F N 0.402 119.944 119.950 -0.680 0.000 2.095 145 F HA -0.212 4.312 4.527 -0.006 0.000 0.298 145 F C 1.864 177.554 175.800 -0.184 0.000 1.104 145 F CA 1.931 59.660 58.000 -0.453 0.000 1.232 145 F CB -0.623 38.118 39.000 -0.432 0.000 0.987 145 F HN -0.074 nan 8.300 nan 0.000 0.475 146 V N 0.571 120.468 119.914 -0.029 0.000 2.332 146 V HA -0.359 3.758 4.120 -0.005 0.000 0.248 146 V C 2.721 178.665 176.094 -0.251 0.000 1.055 146 V CA 1.872 64.114 62.300 -0.096 0.000 1.038 146 V CB -1.677 30.151 31.823 0.007 0.000 0.651 146 V HN 0.512 nan 8.190 nan 0.000 0.450 147 A N -0.140 122.525 122.820 -0.259 0.000 1.877 147 A HA -0.261 4.056 4.320 -0.005 0.000 0.216 147 A C 2.028 179.400 177.584 -0.353 0.000 1.186 147 A CA 2.004 53.878 52.037 -0.272 0.000 0.620 147 A CB -0.698 18.150 19.000 -0.253 0.000 0.822 147 A HN 0.539 nan 8.150 nan 0.000 0.443 148 D N -0.505 119.643 120.400 -0.420 0.000 2.221 148 D HA -0.097 4.540 4.640 -0.005 0.000 0.204 148 D C 1.955 177.820 176.300 -0.725 0.000 0.982 148 D CA 1.699 55.424 54.000 -0.459 0.000 0.857 148 D CB -0.508 40.064 40.800 -0.380 0.000 0.934 148 D HN 0.453 nan 8.370 nan 0.000 0.475 149 T N 1.405 115.429 114.554 -0.883 0.000 2.643 149 T HA -0.159 4.188 4.350 -0.005 0.000 0.264 149 T C 1.959 176.225 174.700 -0.724 0.000 1.045 149 T CA 0.567 61.962 62.100 -1.176 0.000 1.155 149 T CB -0.453 67.992 68.868 -0.705 0.000 0.863 149 T HN 0.062 nan 8.240 nan 0.000 0.420 150 L N 0.538 121.497 121.223 -0.441 0.000 2.187 150 L HA 0.032 4.369 4.340 -0.005 0.000 0.213 150 L C 1.905 178.603 176.870 -0.285 0.000 1.100 150 L CA 1.554 56.218 54.840 -0.294 0.000 0.765 150 L CB -0.513 41.420 42.059 -0.210 0.000 0.904 150 L HN 0.269 nan 8.230 nan 0.000 0.437 151 L N -1.290 119.730 121.223 -0.337 0.000 2.357 151 L HA 0.309 4.646 4.340 -0.005 0.000 0.211 151 L C 1.438 178.135 176.870 -0.288 0.000 1.075 151 L CA 0.524 55.203 54.840 -0.268 0.000 0.830 151 L CB -0.362 41.548 42.059 -0.248 0.000 0.996 151 L HN 0.400 nan 8.230 nan 0.000 0.467 152 G N 1.338 109.906 108.800 -0.388 0.000 2.204 152 G HA2 -0.271 3.686 3.960 -0.005 0.000 0.244 152 G HA3 -0.271 3.686 3.960 -0.005 0.000 0.244 152 G C -0.104 174.689 174.900 -0.178 0.000 1.062 152 G CA -0.009 44.902 45.100 -0.316 0.000 0.798 152 G HN 0.319 nan 8.290 nan 0.000 0.496 153 N N 0.434 119.008 118.700 -0.211 0.000 2.431 153 N HA 0.369 5.106 4.740 -0.005 0.000 0.265 153 N C 1.132 176.606 175.510 -0.060 0.000 1.184 153 N CA -0.501 52.398 53.050 -0.252 0.000 0.943 153 N CB -0.087 38.248 38.487 -0.253 0.000 1.080 153 N HN 0.480 nan 8.380 nan 0.000 0.477 154 F N 0.509 120.481 119.950 0.036 0.000 2.664 154 F HA 0.438 4.961 4.527 -0.007 0.000 0.303 154 F C 0.302 176.142 175.800 0.067 0.000 1.092 154 F CA -0.795 57.245 58.000 0.067 0.000 1.305 154 F CB 0.207 39.251 39.000 0.074 0.000 1.054 154 F HN 0.262 nan 8.300 nan 0.000 0.565 155 D N 0.757 121.123 120.400 -0.057 0.000 3.216 155 D HA 0.122 4.759 4.640 -0.005 0.000 0.348 155 D C 0.039 176.315 176.300 -0.040 0.000 1.407 155 D CA -0.134 53.903 54.000 0.061 0.000 0.744 155 D CB 0.100 40.967 40.800 0.112 0.000 1.264 155 D HN 0.052 nan 8.370 nan 0.000 0.543 156 R N 1.047 121.522 120.500 -0.042 0.000 4.860 156 R HA 0.149 4.486 4.340 -0.005 0.000 0.191 156 R C 0.108 176.462 176.300 0.091 0.000 1.936 156 R CA -0.244 55.817 56.100 -0.064 0.000 1.609 156 R CB -0.971 29.272 30.300 -0.095 0.000 1.392 156 R HN 0.376 nan 8.270 nan 0.000 0.844 157 H N -1.863 117.291 119.070 0.140 0.000 2.639 157 H HA 0.197 4.753 4.556 -0.000 0.000 0.373 157 H C 0.570 176.035 175.328 0.229 0.000 1.372 157 H CA -0.467 55.688 56.048 0.178 0.000 1.448 157 H CB 0.633 30.469 29.762 0.123 0.000 1.544 157 H HN 0.045 nan 8.280 nan 0.000 0.615 158 N N 0.190 119.156 118.700 0.442 0.000 2.289 158 N HA -0.063 4.674 4.740 -0.005 0.000 0.184 158 N C 1.855 177.442 175.510 0.128 0.000 1.016 158 N CA 1.294 54.523 53.050 0.298 0.000 0.872 158 N CB -0.537 38.142 38.487 0.319 0.000 0.973 158 N HN 0.875 nan 8.380 nan 0.000 0.433 159 G N -0.371 108.671 108.800 0.403 0.000 2.920 159 G HA2 -0.085 3.872 3.960 -0.005 0.000 0.208 159 G HA3 -0.085 3.872 3.960 -0.005 0.000 0.208 159 G C 0.935 175.916 174.900 0.136 0.000 1.159 159 G CA 0.002 45.289 45.100 0.313 0.000 0.784 159 G HN 0.187 nan 8.290 nan 0.000 0.535 160 N N 0.368 118.952 118.700 -0.194 0.000 2.234 160 N HA 0.195 4.932 4.740 -0.005 0.000 0.227 160 N C -0.524 174.776 175.510 -0.351 0.000 1.151 160 N CA -0.378 52.429 53.050 -0.405 0.000 0.865 160 N CB 0.480 38.589 38.487 -0.631 0.000 1.066 160 N HN 0.665 nan 8.380 nan 0.000 0.515 161 W N -1.392 119.802 121.300 -0.178 0.000 3.005 161 W HA 0.717 5.377 4.660 0.000 0.000 0.343 161 W C -0.307 176.275 176.519 0.105 0.000 1.243 161 W CA -0.958 56.349 57.345 -0.064 0.000 1.186 161 W CB 0.312 29.741 29.460 -0.051 0.000 1.453 161 W HN -0.077 nan 8.180 nan 0.000 0.575 162 G N 0.159 109.031 108.800 0.119 0.000 2.356 162 G HA2 0.566 4.523 3.960 -0.005 0.000 0.281 162 G HA3 0.566 4.523 3.960 -0.005 0.000 0.281 162 G C -2.604 171.978 174.900 -0.529 0.000 1.246 162 G CA -1.023 43.885 45.100 -0.319 0.000 0.889 162 G HN 0.461 nan 8.290 nan 0.000 0.486 163 F N -0.479 119.569 119.950 0.163 0.000 2.563 163 F HA 0.756 5.278 4.527 -0.008 0.000 0.316 163 F C -0.468 175.404 175.800 0.120 0.000 1.076 163 F CA -1.127 56.953 58.000 0.132 0.000 0.921 163 F CB 2.069 41.194 39.000 0.208 0.000 1.209 163 F HN 0.174 nan 8.300 nan 0.000 0.462 164 L N 2.640 123.972 121.223 0.182 0.000 2.282 164 L HA 0.485 4.822 4.340 -0.005 0.000 0.288 164 L C -0.111 176.755 176.870 -0.007 0.000 1.033 164 L CA -0.634 54.217 54.840 0.019 0.000 0.807 164 L CB 1.228 43.103 42.059 -0.307 0.000 1.209 164 L HN 0.638 nan 8.230 nan 0.000 0.423 165 R N 2.657 123.120 120.500 -0.061 0.000 2.387 165 R HA 0.758 5.095 4.340 -0.005 0.000 0.314 165 R C -0.687 175.609 176.300 -0.005 0.000 0.958 165 R CA -0.591 55.308 56.100 -0.336 0.000 0.846 165 R CB 1.454 31.313 30.300 -0.734 0.000 1.147 165 R HN 0.748 nan 8.270 nan 0.000 0.447 166 A N 3.277 126.141 122.820 0.075 0.000 2.401 166 A HA 0.187 4.504 4.320 -0.005 0.000 0.259 166 A C 0.068 177.623 177.584 -0.049 0.000 1.103 166 A CA -0.137 51.975 52.037 0.124 0.000 0.789 166 A CB 0.958 20.030 19.000 0.120 0.000 1.035 166 A HN 0.742 nan 8.150 nan 0.000 0.491 167 S N 1.154 116.816 115.700 -0.064 0.000 2.562 167 S HA 0.307 4.774 4.470 -0.005 0.000 0.281 167 S C 1.216 175.771 174.600 -0.076 0.000 1.333 167 S CA 0.849 59.003 58.200 -0.076 0.000 1.052 167 S CB -0.247 62.913 63.200 -0.068 0.000 0.884 167 S HN 1.885 nan 8.310 nan 0.000 0.506 168 N N 1.732 120.389 118.700 -0.071 0.000 2.928 168 N HA -0.187 4.550 4.740 -0.005 0.000 0.186 168 N C -0.393 175.078 175.510 -0.065 0.000 1.280 168 N CA 1.507 54.521 53.050 -0.060 0.000 1.285 168 N CB -1.501 36.954 38.487 -0.054 0.000 0.961 168 N HN 0.435 nan 8.380 nan 0.000 0.549 169 S N -0.072 115.577 115.700 -0.085 0.000 2.475 169 S HA 0.521 4.988 4.470 -0.005 0.000 0.298 169 S C 0.628 175.127 174.600 -0.169 0.000 1.119 169 S CA -0.195 57.946 58.200 -0.098 0.000 1.085 169 S CB 1.143 64.296 63.200 -0.079 0.000 1.028 169 S HN 0.458 nan 8.310 nan 0.000 0.489 170 K N 1.945 122.263 120.400 -0.136 0.000 2.437 170 K HA 0.296 4.613 4.320 -0.005 0.000 0.198 170 K C 0.039 176.520 176.600 -0.198 0.000 1.024 170 K CA -0.167 56.022 56.287 -0.163 0.000 1.148 170 K CB 0.194 32.666 32.500 -0.046 0.000 0.860 170 K HN 0.329 nan 8.250 nan 0.000 0.515 171 E N 1.074 121.148 120.200 -0.209 0.000 2.179 171 E HA 0.249 4.596 4.350 -0.005 0.000 0.275 171 E C -1.525 174.940 176.600 -0.224 0.000 0.945 171 E CA -0.842 55.491 56.400 -0.112 0.000 0.792 171 E CB 0.603 30.298 29.700 -0.009 0.000 1.125 171 E HN 0.195 nan 8.360 nan 0.000 0.397 172 Y N 2.116 122.358 120.300 -0.097 0.000 2.457 172 Y HA 0.356 4.903 4.550 -0.005 0.000 0.333 172 Y C 0.608 176.503 175.900 -0.008 0.000 1.119 172 Y CA -0.641 57.407 58.100 -0.088 0.000 1.143 172 Y CB 1.546 39.887 38.460 -0.199 0.000 1.230 172 Y HN 0.483 nan 8.280 nan 0.000 0.469 173 Q N 1.000 120.890 119.800 0.149 0.000 2.552 173 Q HA 0.641 4.979 4.340 -0.005 0.000 0.289 173 Q C -1.453 174.615 176.000 0.113 0.000 1.097 173 Q CA -1.069 54.785 55.803 0.085 0.000 0.812 173 Q CB 2.259 30.969 28.738 -0.046 0.000 1.460 173 Q HN 0.667 nan 8.270 nan 0.000 0.452 174 I N 1.541 122.099 120.570 -0.021 0.000 2.428 174 I HA 0.328 4.495 4.170 -0.005 0.000 0.289 174 I C 0.314 176.263 176.117 -0.280 0.000 1.019 174 I CA -0.410 60.776 61.300 -0.190 0.000 1.351 174 I CB 1.471 39.166 38.000 -0.509 0.000 1.412 174 I HN 0.761 nan 8.210 nan 0.000 0.513 175 A N 7.814 130.461 122.820 -0.290 0.000 2.483 175 A HA 0.355 4.672 4.320 -0.005 0.000 0.238 175 A C -2.299 175.051 177.584 -0.390 0.000 1.070 175 A CA -0.924 50.879 52.037 -0.389 0.000 0.770 175 A CB -0.626 18.256 19.000 -0.197 0.000 1.008 175 A HN 0.437 nan 8.150 nan 0.000 0.497 176 P HA 0.117 nan 4.420 nan 0.000 0.269 176 P C -0.179 177.116 177.300 -0.009 0.000 1.209 176 P CA 0.066 62.978 63.100 -0.313 0.000 0.776 176 P CB 0.262 31.718 31.700 -0.405 0.000 0.876 177 I N 2.995 123.631 120.570 0.110 0.000 2.815 177 I HA -0.024 4.143 4.170 -0.005 0.000 0.291 177 I C 0.759 177.038 176.117 0.270 0.000 1.209 177 I CA 0.952 62.348 61.300 0.159 0.000 1.431 177 I CB -0.433 37.587 38.000 0.034 0.000 1.351 177 I HN 0.409 nan 8.210 nan 0.000 0.585 178 F N 2.524 122.534 119.950 0.100 0.000 3.168 178 F HA 0.419 4.941 4.527 -0.007 0.000 0.330 178 F C 0.107 175.939 175.800 0.053 0.000 1.220 178 F CA -1.455 56.617 58.000 0.120 0.000 0.960 178 F CB -0.156 39.002 39.000 0.263 0.000 1.501 178 F HN 0.357 nan 8.300 nan 0.000 0.521 179 D N 0.219 120.719 120.400 0.167 0.000 2.859 179 D HA -0.211 4.427 4.640 -0.005 0.000 0.215 179 D C 0.352 176.573 176.300 -0.133 0.000 1.253 179 D CA 0.500 54.498 54.000 -0.003 0.000 0.673 179 D CB -0.988 39.779 40.800 -0.055 0.000 0.941 179 D HN 0.720 nan 8.370 nan 0.000 0.394 180 C N 0.344 119.595 119.300 -0.081 0.000 2.614 180 C HA 0.362 4.819 4.460 -0.005 0.000 0.299 180 C C 2.398 177.328 174.990 -0.100 0.000 1.293 180 C CA -0.028 58.916 59.018 -0.124 0.000 1.713 180 C CB -0.655 27.024 27.740 -0.102 0.000 1.890 180 C HN 0.666 nan 8.230 nan 0.000 0.602 181 G N 0.453 109.216 108.800 -0.061 0.000 2.470 181 G HA2 -0.142 3.815 3.960 -0.005 0.000 0.220 181 G HA3 -0.142 3.815 3.960 -0.005 0.000 0.220 181 G C 1.463 176.319 174.900 -0.072 0.000 1.121 181 G CA 0.767 45.855 45.100 -0.019 0.000 0.766 181 G HN 0.550 nan 8.290 nan 0.000 0.553 182 S N -0.355 115.195 115.700 -0.250 0.000 2.679 182 S HA 0.219 4.686 4.470 -0.005 0.000 0.233 182 S C 0.624 174.750 174.600 -0.789 0.000 0.951 182 S CA -0.595 57.224 58.200 -0.635 0.000 0.973 182 S CB -0.260 62.355 63.200 -0.976 0.000 0.778 182 S HN 0.379 nan 8.310 nan 0.000 0.477 183 C N 0.474 119.586 119.300 -0.312 0.000 2.328 183 C HA 0.482 4.939 4.460 -0.005 0.000 0.378 183 C C 1.010 175.988 174.990 -0.020 0.000 1.249 183 C CA -1.033 57.860 59.018 -0.208 0.000 2.204 183 C CB -0.035 27.604 27.740 -0.168 0.000 2.218 183 C HN 0.638 nan 8.230 nan 0.000 0.564 184 L N 0.547 121.752 121.223 -0.030 0.000 3.762 184 L HA -0.224 4.113 4.340 -0.005 0.000 0.460 184 L C -0.585 176.552 176.870 0.445 0.000 1.255 184 L CA 0.104 55.041 54.840 0.161 0.000 0.783 184 L CB -2.212 39.933 42.059 0.144 0.000 1.600 184 L HN 0.935 nan 8.230 nan 0.000 0.862 185 Y N -3.253 117.244 120.300 0.328 0.000 2.976 185 Y HA -0.209 4.339 4.550 -0.004 0.000 0.184 185 Y C -1.089 175.021 175.900 0.351 0.000 1.493 185 Y CA -0.017 58.311 58.100 0.380 0.000 0.851 185 Y CB -1.192 37.518 38.460 0.418 0.000 1.355 185 Y HN 0.304 nan 8.280 nan 0.000 0.382 186 P HA -0.169 nan 4.420 nan 0.000 0.233 186 P C 1.341 178.804 177.300 0.272 0.000 1.167 186 P CA 1.359 64.672 63.100 0.355 0.000 0.770 186 P CB 0.282 32.191 31.700 0.349 0.000 0.837 187 Q N -0.487 119.466 119.800 0.257 0.000 2.425 187 Q HA 0.131 4.468 4.340 -0.005 0.000 0.204 187 Q C 0.667 176.733 176.000 0.110 0.000 0.933 187 Q CA 0.130 56.028 55.803 0.159 0.000 0.939 187 Q CB -0.737 28.070 28.738 0.114 0.000 1.044 187 Q HN 0.025 nan 8.270 nan 0.000 0.513 188 A N 2.106 125.002 122.820 0.127 0.000 2.565 188 A HA 0.057 4.374 4.320 -0.005 0.000 0.237 188 A C -0.311 177.225 177.584 -0.080 0.000 1.053 188 A CA 0.109 52.133 52.037 -0.021 0.000 0.755 188 A CB 0.077 19.007 19.000 -0.117 0.000 0.980 188 A HN 0.250 nan 8.150 nan 0.000 0.506 189 D N 1.004 121.338 120.400 -0.110 0.000 2.294 189 D HA 0.183 4.820 4.640 -0.005 0.000 0.250 189 D C 0.414 176.628 176.300 -0.143 0.000 1.058 189 D CA -0.426 53.509 54.000 -0.107 0.000 0.950 189 D CB 1.220 41.980 40.800 -0.066 0.000 1.158 189 D HN 0.531 nan 8.370 nan 0.000 0.453 190 D N 0.223 120.551 120.400 -0.121 0.000 2.178 190 D HA -0.108 4.529 4.640 -0.005 0.000 0.201 190 D C 1.980 178.235 176.300 -0.075 0.000 0.980 190 D CA 0.616 54.560 54.000 -0.094 0.000 0.842 190 D CB 0.241 40.996 40.800 -0.076 0.000 0.948 190 D HN 0.077 nan 8.370 nan 0.000 0.472 191 V N 0.242 120.116 119.914 -0.067 0.000 2.223 191 V HA -0.227 3.890 4.120 -0.005 0.000 0.244 191 V C 2.641 178.693 176.094 -0.070 0.000 1.045 191 V CA 1.196 63.465 62.300 -0.051 0.000 1.000 191 V CB -0.579 31.223 31.823 -0.036 0.000 0.635 191 V HN 0.058 nan 8.190 nan 0.000 0.445 192 V N -1.061 118.797 119.914 -0.093 0.000 2.453 192 V HA -0.333 3.785 4.120 -0.005 0.000 0.252 192 V C 2.536 178.502 176.094 -0.212 0.000 1.068 192 V CA 2.117 64.343 62.300 -0.122 0.000 1.070 192 V CB -0.917 30.835 31.823 -0.119 0.000 0.664 192 V HN 0.670 nan 8.190 nan 0.000 0.461 193 C N -0.715 118.417 119.300 -0.280 0.000 2.413 193 C HA -0.241 4.216 4.460 -0.005 0.000 0.276 193 C C 2.892 177.822 174.990 -0.100 0.000 1.236 193 C CA 1.897 60.714 59.018 -0.336 0.000 1.735 193 C CB -0.826 26.796 27.740 -0.196 0.000 2.031 193 C HN 0.665 nan 8.230 nan 0.000 0.474 194 Q N 0.335 120.101 119.800 -0.057 0.000 2.245 194 Q HA -0.087 4.250 4.340 -0.005 0.000 0.201 194 Q C 2.180 178.172 176.000 -0.013 0.000 0.955 194 Q CA 1.078 56.873 55.803 -0.013 0.000 0.870 194 Q CB -0.168 28.565 28.738 -0.009 0.000 0.945 194 Q HN 0.555 nan 8.270 nan 0.000 0.461 195 K N -0.354 120.026 120.400 -0.033 0.000 2.504 195 K HA -0.046 4.271 4.320 -0.005 0.000 0.195 195 K C 1.452 178.048 176.600 -0.007 0.000 1.036 195 K CA 0.490 56.767 56.287 -0.018 0.000 0.984 195 K CB 0.273 32.760 32.500 -0.023 0.000 0.788 195 K HN 0.163 nan 8.250 nan 0.000 0.488 196 V N 0.556 120.464 119.914 -0.011 0.000 2.685 196 V HA -0.043 4.074 4.120 -0.005 0.000 0.244 196 V C 1.685 177.802 176.094 0.038 0.000 1.054 196 V CA 0.759 63.071 62.300 0.019 0.000 1.076 196 V CB 0.112 31.959 31.823 0.041 0.000 0.725 196 V HN 0.234 nan 8.190 nan 0.000 0.467 197 L N -0.229 121.020 121.223 0.044 0.000 2.418 197 L HA 0.029 4.366 4.340 -0.005 0.000 0.218 197 L C 2.265 179.152 176.870 0.027 0.000 1.125 197 L CA 0.975 55.840 54.840 0.042 0.000 0.835 197 L CB -0.308 41.782 42.059 0.052 0.000 0.953 197 L HN 0.235 nan 8.230 nan 0.000 0.454 198 S N 0.170 115.883 115.700 0.022 0.000 2.470 198 S HA 0.062 4.529 4.470 -0.005 0.000 0.225 198 S C 0.444 175.056 174.600 0.019 0.000 1.006 198 S CA 0.225 58.435 58.200 0.018 0.000 0.934 198 S CB -0.184 63.024 63.200 0.013 0.000 0.778 198 S HN 0.547 nan 8.310 nan 0.000 0.517 199 N N 0.509 119.223 118.700 0.022 0.000 2.533 199 N HA 0.245 4.982 4.740 -0.005 0.000 0.289 199 N C -0.210 175.318 175.510 0.030 0.000 1.103 199 N CA -0.537 52.528 53.050 0.025 0.000 0.877 199 N CB 0.951 39.454 38.487 0.026 0.000 1.419 199 N HN -0.130 nan 8.380 nan 0.000 0.517 200 I N 1.460 122.048 120.570 0.029 0.000 2.657 200 I HA -0.212 3.955 4.170 -0.005 0.000 0.261 200 I C 1.072 177.216 176.117 0.044 0.000 1.212 200 I CA 1.171 62.491 61.300 0.034 0.000 1.453 200 I CB -0.222 37.798 38.000 0.033 0.000 1.092 200 I HN 0.454 nan 8.210 nan 0.000 0.452 201 D N 0.065 120.491 120.400 0.044 0.000 2.117 201 D HA -0.207 4.430 4.640 -0.005 0.000 0.197 201 D C 2.076 178.415 176.300 0.066 0.000 0.987 201 D CA 1.007 55.040 54.000 0.054 0.000 0.829 201 D CB -0.054 40.773 40.800 0.047 0.000 0.961 201 D HN 0.333 nan 8.370 nan 0.000 0.460 202 E N 0.310 120.545 120.200 0.059 0.000 2.031 202 E HA -0.119 4.228 4.350 -0.005 0.000 0.193 202 E C 2.041 178.663 176.600 0.037 0.000 0.994 202 E CA 0.349 56.788 56.400 0.064 0.000 0.800 202 E CB -0.367 29.364 29.700 0.052 0.000 0.752 202 E HN 0.096 nan 8.360 nan 0.000 0.447 203 L N 0.940 122.176 121.223 0.023 0.000 1.989 203 L HA -0.239 4.098 4.340 -0.005 0.000 0.211 203 L C 1.731 178.593 176.870 -0.015 0.000 1.071 203 L CA 1.740 56.575 54.840 -0.009 0.000 0.749 203 L CB -0.534 41.523 42.059 -0.002 0.000 0.890 203 L HN 0.156 nan 8.230 nan 0.000 0.431 204 N N -0.194 118.535 118.700 0.049 0.000 2.149 204 N HA -0.180 4.557 4.740 -0.005 0.000 0.188 204 N C 1.797 177.379 175.510 0.121 0.000 1.019 204 N CA 1.464 54.595 53.050 0.134 0.000 0.857 204 N CB -0.511 38.115 38.487 0.232 0.000 0.997 204 N HN 0.530 nan 8.380 nan 0.000 0.426 205 A N 1.812 124.679 122.820 0.079 0.000 1.883 205 A HA -0.130 4.187 4.320 -0.005 0.000 0.217 205 A C 2.036 179.489 177.584 -0.218 0.000 1.186 205 A CA 1.165 53.240 52.037 0.064 0.000 0.624 205 A CB -0.298 18.806 19.000 0.174 0.000 0.822 205 A HN 0.189 nan 8.150 nan 0.000 0.444 206 R N -0.478 119.843 120.500 -0.299 0.000 2.293 206 R HA -0.007 4.330 4.340 -0.005 0.000 0.219 206 R C 1.441 177.654 176.300 -0.144 0.000 1.091 206 R CA 0.819 56.697 56.100 -0.368 0.000 1.004 206 R CB -0.463 29.722 30.300 -0.191 0.000 0.865 206 R HN 0.520 nan 8.270 nan 0.000 0.469 207 I N -1.234 119.240 120.570 -0.159 0.000 2.900 207 I HA -0.057 4.110 4.170 -0.005 0.000 0.251 207 I C 1.671 177.654 176.117 -0.222 0.000 1.102 207 I CA 0.880 62.035 61.300 -0.241 0.000 1.457 207 I CB -0.803 36.916 38.000 -0.469 0.000 1.285 207 I HN -0.035 nan 8.210 nan 0.000 0.459 208 Y N 1.320 121.629 120.300 0.015 0.000 2.389 208 Y HA 0.083 4.630 4.550 -0.005 0.000 0.292 208 Y C 2.255 178.204 175.900 0.082 0.000 1.117 208 Y CA 0.915 59.025 58.100 0.017 0.000 1.195 208 Y CB -0.537 37.867 38.460 -0.095 0.000 1.076 208 Y HN 0.228 nan 8.280 nan 0.000 0.548 209 N N -0.893 117.949 118.700 0.238 0.000 2.368 209 N HA 0.111 4.848 4.740 -0.005 0.000 0.178 209 N C -0.488 175.252 175.510 0.383 0.000 1.021 209 N CA 0.677 53.902 53.050 0.292 0.000 0.875 209 N CB 0.299 38.995 38.487 0.349 0.000 1.020 209 N HN 0.230 nan 8.380 nan 0.000 0.433 210 F N -1.647 118.397 119.950 0.156 0.000 2.741 210 F HA 0.584 5.108 4.527 -0.005 0.000 0.313 210 F C -3.146 172.764 175.800 0.184 0.000 1.153 210 F CA -2.566 55.523 58.000 0.147 0.000 0.931 210 F CB 0.749 39.809 39.000 0.101 0.000 1.335 210 F HN -0.264 nan 8.300 nan 0.000 0.460 211 P HA 0.136 nan 4.420 nan 0.000 0.270 211 P C -1.578 175.923 177.300 0.336 0.000 1.223 211 P CA 0.099 63.409 63.100 0.349 0.000 0.785 211 P CB 1.041 32.898 31.700 0.263 0.000 0.923 212 Q N -0.087 119.865 119.800 0.253 0.000 2.359 212 Q HA 0.454 4.791 4.340 -0.005 0.000 0.275 212 Q C -0.049 175.893 176.000 -0.096 0.000 1.082 212 Q CA -0.954 54.877 55.803 0.047 0.000 0.849 212 Q CB 1.462 30.237 28.738 0.060 0.000 1.377 212 Q HN 0.359 nan 8.270 nan 0.000 0.452 213 S N 0.138 115.557 115.700 -0.470 0.000 2.585 213 S HA 0.101 4.568 4.470 -0.005 0.000 0.273 213 S C 0.760 175.324 174.600 -0.060 0.000 1.339 213 S CA -0.320 57.681 58.200 -0.332 0.000 1.028 213 S CB 0.367 63.305 63.200 -0.437 0.000 0.906 213 S HN 0.619 nan 8.310 nan 0.000 0.528 214 I N 4.048 124.639 120.570 0.034 0.000 2.928 214 I HA 0.180 4.347 4.170 -0.005 0.000 0.266 214 I C 0.329 176.489 176.117 0.072 0.000 1.234 214 I CA 0.519 61.871 61.300 0.087 0.000 1.483 214 I CB -0.042 38.047 38.000 0.149 0.000 1.097 214 I HN 0.572 nan 8.210 nan 0.000 0.455 215 L N 1.615 122.865 121.223 0.045 0.000 2.456 215 L HA 0.132 4.469 4.340 -0.005 0.000 0.272 215 L C 0.152 177.024 176.870 0.004 0.000 1.189 215 L CA 0.362 55.223 54.840 0.036 0.000 0.846 215 L CB 0.160 42.219 42.059 0.000 0.000 1.111 215 L HN 0.017 nan 8.230 nan 0.000 0.475 216 K N 1.157 121.571 120.400 0.024 0.000 2.318 216 K HA 0.334 4.651 4.320 -0.005 0.000 0.249 216 K C -0.910 175.712 176.600 0.036 0.000 0.942 216 K CA -0.956 55.348 56.287 0.029 0.000 0.808 216 K CB 1.827 34.352 32.500 0.042 0.000 1.189 216 K HN 0.584 nan 8.250 nan 0.000 0.428 217 D N -0.226 120.204 120.400 0.050 0.000 2.398 217 D HA 0.009 4.646 4.640 -0.005 0.000 0.264 217 D C 0.058 176.394 176.300 0.061 0.000 1.263 217 D CA -0.230 53.813 54.000 0.073 0.000 1.037 217 D CB 0.436 41.295 40.800 0.098 0.000 1.101 217 D HN 0.304 nan 8.370 nan 0.000 0.551 218 D N -1.998 118.440 120.400 0.063 0.000 2.336 218 D HA 0.043 4.680 4.640 -0.005 0.000 0.229 218 D C 0.128 176.451 176.300 0.038 0.000 1.061 218 D CA 0.338 54.366 54.000 0.047 0.000 0.875 218 D CB -0.487 40.340 40.800 0.046 0.000 0.904 218 D HN 0.395 nan 8.370 nan 0.000 0.525 219 N N 0.021 118.747 118.700 0.043 0.000 2.203 219 N HA 0.002 4.739 4.740 -0.005 0.000 0.207 219 N C -0.233 175.297 175.510 0.033 0.000 1.130 219 N CA -0.054 53.018 53.050 0.036 0.000 0.861 219 N CB 0.782 39.292 38.487 0.039 0.000 1.005 219 N HN -0.173 nan 8.380 nan 0.000 0.507 220 D N 0.831 121.252 120.400 0.035 0.000 3.090 220 D HA -0.156 4.481 4.640 -0.005 0.000 0.215 220 D C -0.634 175.688 176.300 0.035 0.000 1.140 220 D CA 0.993 55.013 54.000 0.033 0.000 0.937 220 D CB -0.729 40.086 40.800 0.026 0.000 1.108 220 D HN 0.488 nan 8.370 nan 0.000 0.420 221 K N 0.424 120.849 120.400 0.041 0.000 2.130 221 K HA 0.470 4.787 4.320 -0.005 0.000 0.268 221 K C 0.071 176.698 176.600 0.045 0.000 0.983 221 K CA -0.905 55.408 56.287 0.043 0.000 0.893 221 K CB 1.544 34.073 32.500 0.048 0.000 1.066 221 K HN -0.082 nan 8.250 nan 0.000 0.450 222 K N 2.161 122.585 120.400 0.040 0.000 2.489 222 K HA 0.025 4.342 4.320 -0.005 0.000 0.278 222 K C 0.105 176.719 176.600 0.025 0.000 1.000 222 K CA 0.054 56.358 56.287 0.028 0.000 1.012 222 K CB 0.251 32.769 32.500 0.030 0.000 0.903 222 K HN 0.494 nan 8.250 nan 0.000 0.485 223 I N 3.242 123.803 120.570 -0.014 0.000 2.587 223 I HA -0.105 4.062 4.170 -0.005 0.000 0.284 223 I C 0.977 177.073 176.117 -0.034 0.000 1.134 223 I CA 0.145 61.435 61.300 -0.017 0.000 1.410 223 I CB 0.077 37.993 38.000 -0.141 0.000 1.392 223 I HN 0.532 nan 8.210 nan 0.000 0.545 224 N N 5.915 124.677 118.700 0.102 0.000 2.430 224 N HA 0.004 4.741 4.740 -0.005 0.000 0.265 224 N C 0.622 176.283 175.510 0.252 0.000 1.100 224 N CA -0.092 53.049 53.050 0.152 0.000 0.961 224 N CB 0.745 39.364 38.487 0.221 0.000 1.075 224 N HN 0.399 nan 8.380 nan 0.000 0.478 225 Y N 3.696 124.142 120.300 0.244 0.000 2.053 225 Y HA -0.297 4.251 4.550 -0.004 0.000 0.277 225 Y C 2.084 178.150 175.900 0.275 0.000 1.159 225 Y CA 1.778 60.009 58.100 0.220 0.000 1.125 225 Y CB -0.975 37.520 38.460 0.060 0.000 0.969 225 Y HN 0.691 nan 8.280 nan 0.000 0.492 226 Y N 1.083 121.582 120.300 0.331 0.000 2.097 226 Y HA -0.310 4.237 4.550 -0.005 0.000 0.282 226 Y C 2.226 178.275 175.900 0.248 0.000 1.152 226 Y CA 2.050 60.308 58.100 0.262 0.000 1.136 226 Y CB -0.429 38.216 38.460 0.309 0.000 0.975 226 Y HN 0.127 nan 8.280 nan 0.000 0.498 227 D N -0.234 120.491 120.400 0.542 0.000 2.123 227 D HA -0.219 4.418 4.640 -0.005 0.000 0.196 227 D C 1.956 178.393 176.300 0.229 0.000 0.992 227 D CA 1.509 55.739 54.000 0.384 0.000 0.833 227 D CB -0.784 40.208 40.800 0.320 0.000 0.954 227 D HN 0.410 nan 8.370 nan 0.000 0.455 228 F N 1.805 121.860 119.950 0.175 0.000 2.031 228 F HA -0.180 4.345 4.527 -0.003 0.000 0.295 228 F C 1.859 177.713 175.800 0.091 0.000 1.133 228 F CA 1.173 59.263 58.000 0.149 0.000 1.188 228 F CB -0.252 38.894 39.000 0.243 0.000 0.974 228 F HN -0.078 nan 8.300 nan 0.000 0.473 229 L N -0.522 120.818 121.223 0.195 0.000 2.554 229 L HA 0.185 4.523 4.340 -0.005 0.000 0.226 229 L C 1.764 178.542 176.870 -0.153 0.000 1.137 229 L CA 1.365 56.207 54.840 0.004 0.000 0.863 229 L CB -2.522 39.686 42.059 0.248 0.000 0.985 229 L HN 0.316 nan 8.230 nan 0.000 0.451 230 T N -4.413 110.018 114.554 -0.206 0.000 3.107 230 T HA 0.140 4.488 4.350 -0.005 0.000 0.249 230 T C 1.377 175.971 174.700 -0.177 0.000 1.096 230 T CA 0.491 62.438 62.100 -0.255 0.000 1.012 230 T CB -0.062 68.528 68.868 -0.463 0.000 0.977 230 T HN 0.535 nan 8.240 nan 0.000 0.527 231 Q N 0.240 119.926 119.800 -0.191 0.000 2.143 231 Q HA 0.238 4.575 4.340 -0.005 0.000 0.242 231 Q C 0.557 176.401 176.000 -0.259 0.000 0.790 231 Q CA -0.135 55.568 55.803 -0.167 0.000 0.954 231 Q CB 1.100 29.790 28.738 -0.080 0.000 1.155 231 Q HN 0.408 nan 8.270 nan 0.000 0.474 232 T N 0.597 114.884 114.554 -0.444 0.000 2.926 232 T HA 0.070 4.417 4.350 -0.005 0.000 0.307 232 T C 0.622 175.118 174.700 -0.341 0.000 1.059 232 T CA 0.172 61.937 62.100 -0.558 0.000 1.122 232 T CB 0.372 68.633 68.868 -1.011 0.000 0.972 232 T HN 0.103 nan 8.240 nan 0.000 0.545 233 N N 2.969 121.510 118.700 -0.264 0.000 2.187 233 N HA 0.075 4.812 4.740 -0.005 0.000 0.212 233 N C -0.067 175.333 175.510 -0.184 0.000 1.152 233 N CA -0.226 52.710 53.050 -0.190 0.000 0.872 233 N CB -0.024 38.387 38.487 -0.126 0.000 1.025 233 N HN 0.569 nan 8.380 nan 0.000 0.514 234 N N 2.193 120.751 118.700 -0.238 0.000 2.429 234 N HA -0.046 4.691 4.740 -0.005 0.000 0.271 234 N C 1.066 176.411 175.510 -0.274 0.000 1.272 234 N CA 0.334 53.247 53.050 -0.229 0.000 0.921 234 N CB 0.761 39.078 38.487 -0.282 0.000 1.128 234 N HN -0.004 nan 8.380 nan 0.000 0.481 235 K N 2.873 123.164 120.400 -0.183 0.000 2.097 235 K HA -0.117 4.200 4.320 -0.005 0.000 0.205 235 K C 0.403 176.885 176.600 -0.196 0.000 1.050 235 K CA 1.161 57.351 56.287 -0.161 0.000 0.938 235 K CB 0.210 32.654 32.500 -0.093 0.000 0.718 235 K HN 0.602 nan 8.250 nan 0.000 0.442 236 D N 0.334 120.605 120.400 -0.215 0.000 2.144 236 D HA -0.175 4.462 4.640 -0.005 0.000 0.199 236 D C 2.025 178.031 176.300 -0.490 0.000 0.984 236 D CA 0.754 54.626 54.000 -0.214 0.000 0.834 236 D CB -0.696 40.081 40.800 -0.039 0.000 0.955 236 D HN 0.214 nan 8.370 nan 0.000 0.465 237 C N 0.503 119.221 119.300 -0.971 0.000 2.440 237 C HA -0.002 4.455 4.460 -0.005 0.000 0.278 237 C C 2.775 177.514 174.990 -0.418 0.000 1.295 237 C CA 0.189 58.528 59.018 -1.131 0.000 1.738 237 C CB -1.250 25.554 27.740 -1.560 0.000 1.987 237 C HN 0.255 nan 8.230 nan 0.000 0.492 238 L N 0.574 121.599 121.223 -0.330 0.000 2.093 238 L HA -0.074 4.263 4.340 -0.005 0.000 0.208 238 L C 2.403 179.213 176.870 -0.100 0.000 1.085 238 L CA 1.668 56.399 54.840 -0.182 0.000 0.755 238 L CB -0.743 41.209 42.059 -0.178 0.000 0.904 238 L HN 0.296 nan 8.230 nan 0.000 0.435 239 D N 0.298 120.637 120.400 -0.100 0.000 2.149 239 D HA -0.187 4.451 4.640 -0.005 0.000 0.198 239 D C 2.180 178.482 176.300 0.002 0.000 0.990 239 D CA 1.515 55.493 54.000 -0.036 0.000 0.839 239 D CB 0.020 40.804 40.800 -0.026 0.000 0.948 239 D HN 0.343 nan 8.370 nan 0.000 0.460 240 A N 0.690 123.510 122.820 0.001 0.000 1.898 240 A HA -0.063 4.254 4.320 -0.005 0.000 0.216 240 A C 2.280 179.897 177.584 0.055 0.000 1.181 240 A CA 0.551 52.622 52.037 0.056 0.000 0.620 240 A CB -0.737 18.346 19.000 0.139 0.000 0.819 240 A HN 0.242 nan 8.150 nan 0.000 0.442 241 L N -0.533 120.718 121.223 0.047 0.000 2.131 241 L HA -0.151 4.186 4.340 -0.005 0.000 0.210 241 L C 2.328 179.257 176.870 0.099 0.000 1.092 241 L CA 1.077 55.956 54.840 0.065 0.000 0.759 241 L CB -0.205 41.882 42.059 0.045 0.000 0.903 241 L HN 0.435 nan 8.230 nan 0.000 0.435 242 L N -1.246 120.037 121.223 0.100 0.000 2.068 242 L HA -0.147 4.190 4.340 -0.005 0.000 0.204 242 L C 2.729 179.659 176.870 0.101 0.000 1.076 242 L CA 0.781 55.707 54.840 0.143 0.000 0.753 242 L CB -0.472 41.648 42.059 0.103 0.000 0.910 242 L HN 0.158 nan 8.230 nan 0.000 0.439 243 R N 0.240 120.777 120.500 0.062 0.000 2.115 243 R HA -0.203 4.135 4.340 -0.005 0.000 0.239 243 R C 2.138 178.452 176.300 0.024 0.000 1.133 243 R CA 1.550 57.674 56.100 0.040 0.000 0.935 243 R CB -0.404 29.916 30.300 0.032 0.000 0.853 243 R HN 0.244 nan 8.270 nan 0.000 0.433 244 I N -0.503 120.080 120.570 0.021 0.000 2.500 244 I HA -0.203 3.964 4.170 -0.005 0.000 0.252 244 I C 2.200 178.301 176.117 -0.028 0.000 1.142 244 I CA 0.913 62.206 61.300 -0.012 0.000 1.451 244 I CB -1.272 36.717 38.000 -0.020 0.000 1.093 244 I HN 0.169 nan 8.210 nan 0.000 0.430 245 Y N 3.359 123.569 120.300 -0.151 0.000 2.151 245 Y HA -0.175 4.372 4.550 -0.005 0.000 0.284 245 Y C -0.482 175.288 175.900 -0.215 0.000 1.166 245 Y CA 1.957 59.904 58.100 -0.256 0.000 1.163 245 Y CB -1.751 36.377 38.460 -0.553 0.000 0.974 245 Y HN 0.151 nan 8.280 nan 0.000 0.511 246 P HA -0.114 nan 4.420 nan 0.000 0.218 246 P C 0.886 178.046 177.300 -0.233 0.000 1.149 246 P CA 1.858 64.795 63.100 -0.270 0.000 0.817 246 P CB -0.072 31.572 31.700 -0.093 0.000 0.785 247 R N -0.639 119.760 120.500 -0.168 0.000 2.323 247 R HA 0.133 4.470 4.340 -0.005 0.000 0.198 247 R C 0.476 176.688 176.300 -0.146 0.000 0.988 247 R CA 0.113 56.137 56.100 -0.127 0.000 1.041 247 R CB -0.464 29.785 30.300 -0.084 0.000 0.926 247 R HN 0.272 nan 8.270 nan 0.000 0.476 248 I N 2.105 122.545 120.570 -0.216 0.000 2.278 248 I HA 0.002 4.169 4.170 -0.005 0.000 0.296 248 I C -0.060 175.955 176.117 -0.170 0.000 1.121 248 I CA -0.168 61.018 61.300 -0.191 0.000 1.267 248 I CB 0.399 38.262 38.000 -0.228 0.000 1.447 248 I HN -0.155 nan 8.210 nan 0.000 0.509 249 D N 7.728 128.064 120.400 -0.107 0.000 2.479 249 D HA 0.149 4.786 4.640 -0.005 0.000 0.218 249 D C 1.040 177.322 176.300 -0.030 0.000 1.131 249 D CA -0.403 53.552 54.000 -0.074 0.000 0.916 249 D CB 0.934 41.702 40.800 -0.054 0.000 1.022 249 D HN 0.341 nan 8.370 nan 0.000 0.515 250 M N 2.010 121.599 119.600 -0.019 0.000 2.539 250 M HA -0.122 4.355 4.480 -0.005 0.000 0.261 250 M C 1.161 177.548 176.300 0.145 0.000 1.069 250 M CA 0.632 55.975 55.300 0.071 0.000 1.081 250 M CB -0.603 32.032 32.600 0.058 0.000 1.412 250 M HN 0.293 nan 8.290 nan 0.000 0.482 251 N N 0.661 119.387 118.700 0.043 0.000 2.132 251 N HA -0.069 4.668 4.740 -0.005 0.000 0.187 251 N C 1.633 177.184 175.510 0.068 0.000 1.038 251 N CA 1.020 54.090 53.050 0.034 0.000 0.846 251 N CB -0.260 38.218 38.487 -0.014 0.000 1.012 251 N HN 0.275 nan 8.380 nan 0.000 0.429 252 K N 0.725 121.144 120.400 0.032 0.000 2.127 252 K HA -0.068 4.249 4.320 -0.005 0.000 0.208 252 K C 1.970 178.591 176.600 0.035 0.000 1.047 252 K CA 1.049 57.350 56.287 0.024 0.000 0.927 252 K CB -0.142 32.358 32.500 -0.001 0.000 0.716 252 K HN 0.150 nan 8.250 nan 0.000 0.450 253 I N -0.665 119.929 120.570 0.040 0.000 2.202 253 I HA -0.249 3.918 4.170 -0.005 0.000 0.242 253 I C 1.870 177.992 176.117 0.009 0.000 1.091 253 I CA 1.294 62.594 61.300 -0.000 0.000 1.368 253 I CB -0.251 37.724 38.000 -0.042 0.000 1.058 253 I HN 0.227 nan 8.210 nan 0.000 0.410 254 H N 0.131 119.233 119.070 0.053 0.000 2.421 254 H HA -0.096 4.457 4.556 -0.005 0.000 0.298 254 H C 2.493 177.937 175.328 0.194 0.000 1.087 254 H CA 1.643 57.807 56.048 0.193 0.000 1.330 254 H CB -0.047 29.817 29.762 0.170 0.000 1.388 254 H HN 0.205 nan 8.280 nan 0.000 0.526 255 S N 0.178 115.994 115.700 0.193 0.000 2.345 255 S HA -0.114 4.353 4.470 -0.005 0.000 0.220 255 S C 2.253 176.892 174.600 0.065 0.000 1.031 255 S CA 1.084 59.352 58.200 0.113 0.000 0.996 255 S CB -0.196 63.043 63.200 0.065 0.000 0.882 255 S HN 0.314 nan 8.310 nan 0.000 0.445 256 I N 1.723 122.311 120.570 0.029 0.000 2.181 256 I HA -0.271 3.896 4.170 -0.005 0.000 0.247 256 I C 2.162 178.275 176.117 -0.006 0.000 1.081 256 I CA 1.548 62.840 61.300 -0.014 0.000 1.340 256 I CB -0.634 37.341 38.000 -0.042 0.000 1.036 256 I HN 0.284 nan 8.210 nan 0.000 0.417 257 I N 0.349 120.888 120.570 -0.051 0.000 2.179 257 I HA -0.301 3.866 4.170 -0.005 0.000 0.242 257 I C 2.237 178.318 176.117 -0.060 0.000 1.088 257 I CA 1.387 62.605 61.300 -0.137 0.000 1.357 257 I CB -0.554 37.165 38.000 -0.467 0.000 1.051 257 I HN 0.226 nan 8.210 nan 0.000 0.409 258 D N 1.115 121.543 120.400 0.046 0.000 2.116 258 D HA -0.165 4.472 4.640 -0.005 0.000 0.193 258 D C 1.267 177.580 176.300 0.023 0.000 0.998 258 D CA 1.256 55.308 54.000 0.087 0.000 0.836 258 D CB -0.417 40.459 40.800 0.126 0.000 0.951 258 D HN 0.256 nan 8.370 nan 0.000 0.449 259 N N 0.472 119.183 118.700 0.018 0.000 2.509 259 N HA 0.004 4.741 4.740 -0.005 0.000 0.239 259 N C -0.662 174.828 175.510 -0.033 0.000 1.215 259 N CA 0.248 53.292 53.050 -0.009 0.000 0.882 259 N CB 0.281 38.771 38.487 0.005 0.000 1.189 259 N HN -0.012 nan 8.380 nan 0.000 0.490 260 T N 2.179 116.705 114.554 -0.047 0.000 2.781 260 T HA 0.284 4.631 4.350 -0.005 0.000 0.305 260 T C -2.341 172.236 174.700 -0.204 0.000 1.001 260 T CA -1.400 60.637 62.100 -0.105 0.000 0.950 260 T CB 1.590 70.469 68.868 0.019 0.000 0.955 260 T HN 0.012 nan 8.240 nan 0.000 0.471 261 P HA 0.065 nan 4.420 nan 0.000 0.266 261 P C 0.408 177.482 177.300 -0.376 0.000 1.186 261 P CA 0.106 62.783 63.100 -0.705 0.000 0.767 261 P CB 0.069 31.037 31.700 -1.219 0.000 0.820 262 F N -3.330 116.651 119.950 0.051 0.000 2.658 262 F HA -0.286 4.238 4.527 -0.005 0.000 0.528 262 F C 0.932 176.715 175.800 -0.029 0.000 0.527 262 F CA 0.738 58.797 58.000 0.099 0.000 0.927 262 F CB -2.033 37.121 39.000 0.256 0.000 1.675 262 F HN 0.318 nan 8.300 nan 0.000 0.263 263 M N 2.584 122.140 119.600 -0.074 0.000 2.219 263 M HA 0.298 4.775 4.480 -0.005 0.000 0.353 263 M C 1.063 177.263 176.300 -0.166 0.000 1.304 263 M CA 0.494 55.544 55.300 -0.417 0.000 1.115 263 M CB 0.851 33.186 32.600 -0.442 0.000 1.664 263 M HN 0.365 nan 8.290 nan 0.000 0.459 264 S N 4.156 119.764 115.700 -0.152 0.000 2.687 264 S HA -0.008 4.459 4.470 -0.005 0.000 0.248 264 S C 0.747 175.346 174.600 -0.002 0.000 1.390 264 S CA -0.044 58.125 58.200 -0.051 0.000 0.963 264 S CB 0.550 63.721 63.200 -0.049 0.000 0.957 264 S HN 0.817 nan 8.310 nan 0.000 0.584 265 E N 0.047 120.257 120.200 0.017 0.000 2.065 265 E HA 0.089 4.436 4.350 -0.005 0.000 0.191 265 E C 1.931 178.568 176.600 0.061 0.000 0.960 265 E CA 0.729 57.150 56.400 0.035 0.000 0.824 265 E CB -0.535 29.182 29.700 0.028 0.000 0.793 265 E HN 0.744 nan 8.360 nan 0.000 0.459 266 I N 1.249 121.854 120.570 0.059 0.000 2.399 266 I HA -0.354 3.813 4.170 -0.005 0.000 0.254 266 I C 2.380 178.575 176.117 0.129 0.000 1.146 266 I CA 1.513 62.859 61.300 0.076 0.000 1.412 266 I CB -0.006 38.022 38.000 0.046 0.000 1.076 266 I HN 0.129 nan 8.210 nan 0.000 0.432 267 H N 1.207 120.277 119.070 0.000 0.000 2.307 267 H HA -0.111 4.442 4.556 -0.005 0.000 0.303 267 H C 2.185 177.546 175.328 0.055 0.000 1.073 267 H CA 1.908 57.968 56.048 0.020 0.000 1.338 267 H CB 0.003 29.713 29.762 -0.086 0.000 1.389 267 H HN 0.197 nan 8.280 nan 0.000 0.503 268 K N 0.267 120.638 120.400 -0.048 0.000 2.032 268 K HA -0.216 4.101 4.320 -0.005 0.000 0.209 268 K C 2.210 178.757 176.600 -0.088 0.000 1.048 268 K CA 1.631 57.821 56.287 -0.163 0.000 0.927 268 K CB -0.119 32.341 32.500 -0.066 0.000 0.712 268 K HN 0.434 nan 8.250 nan 0.000 0.441 269 E N 0.461 120.719 120.200 0.096 0.000 2.035 269 E HA -0.278 4.069 4.350 -0.005 0.000 0.204 269 E C 1.889 178.550 176.600 0.101 0.000 1.025 269 E CA 1.811 58.307 56.400 0.161 0.000 0.835 269 E CB -0.229 29.544 29.700 0.123 0.000 0.764 269 E HN 0.281 nan 8.360 nan 0.000 0.457 270 F N 1.274 121.181 119.950 -0.073 0.000 2.091 270 F HA -0.235 4.289 4.527 -0.005 0.000 0.299 270 F C 1.947 177.641 175.800 -0.177 0.000 1.103 270 F CA 1.673 59.600 58.000 -0.122 0.000 1.228 270 F CB -0.330 38.593 39.000 -0.127 0.000 0.984 270 F HN 0.046 nan 8.300 nan 0.000 0.477 271 L N -0.709 120.232 121.223 -0.470 0.000 2.141 271 L HA -0.217 4.120 4.340 -0.005 0.000 0.209 271 L C 2.676 179.260 176.870 -0.478 0.000 1.094 271 L CA 1.033 55.516 54.840 -0.595 0.000 0.763 271 L CB -1.099 40.682 42.059 -0.464 0.000 0.908 271 L HN 0.240 nan 8.230 nan 0.000 0.437 272 H N -0.176 118.719 119.070 -0.291 0.000 2.290 272 H HA -0.144 4.410 4.556 -0.005 0.000 0.298 272 H C 2.285 177.522 175.328 -0.152 0.000 1.087 272 H CA 1.988 57.891 56.048 -0.241 0.000 1.291 272 H CB -0.420 29.358 29.762 0.027 0.000 1.369 272 H HN 0.275 nan 8.280 nan 0.000 0.492 273 T N 1.972 116.509 114.554 -0.028 0.000 2.545 273 T HA -0.175 4.172 4.350 -0.005 0.000 0.261 273 T C 2.265 176.854 174.700 -0.185 0.000 1.097 273 T CA 1.617 63.669 62.100 -0.080 0.000 1.189 273 T CB -0.288 68.514 68.868 -0.110 0.000 0.863 273 T HN 0.155 nan 8.240 nan 0.000 0.405 274 M N 0.879 120.241 119.600 -0.396 0.000 2.192 274 M HA -0.092 4.385 4.480 -0.005 0.000 0.256 274 M C 2.241 178.406 176.300 -0.226 0.000 1.076 274 M CA 1.422 56.489 55.300 -0.388 0.000 1.075 274 M CB -1.580 30.618 32.600 -0.671 0.000 1.368 274 M HN 0.270 nan 8.290 nan 0.000 0.406 275 L N -0.880 120.207 121.223 -0.225 0.000 2.131 275 L HA -0.175 4.162 4.340 -0.005 0.000 0.206 275 L C 2.120 178.945 176.870 -0.074 0.000 1.087 275 L CA 0.721 55.461 54.840 -0.167 0.000 0.767 275 L CB -0.674 41.240 42.059 -0.243 0.000 0.917 275 L HN 0.234 nan 8.230 nan 0.000 0.441 276 D N 0.217 120.609 120.400 -0.013 0.000 2.087 276 D HA -0.186 4.452 4.640 -0.005 0.000 0.192 276 D C 2.098 178.390 176.300 -0.013 0.000 0.993 276 D CA 1.156 55.176 54.000 0.034 0.000 0.828 276 D CB -0.098 40.742 40.800 0.068 0.000 0.968 276 D HN 0.217 nan 8.370 nan 0.000 0.448 277 E N 0.752 120.923 120.200 -0.047 0.000 2.118 277 E HA -0.161 4.186 4.350 -0.005 0.000 0.195 277 E C 2.230 178.782 176.600 -0.079 0.000 0.992 277 E CA 0.745 57.108 56.400 -0.062 0.000 0.804 277 E CB -0.162 29.483 29.700 -0.092 0.000 0.741 277 E HN 0.369 nan 8.360 nan 0.000 0.458 278 R N 0.535 120.979 120.500 -0.092 0.000 2.073 278 R HA -0.085 4.252 4.340 -0.005 0.000 0.229 278 R C 2.345 178.604 176.300 -0.068 0.000 1.120 278 R CA 1.216 57.255 56.100 -0.100 0.000 0.967 278 R CB -0.198 30.028 30.300 -0.122 0.000 0.862 278 R HN -0.055 nan 8.270 nan 0.000 0.436 279 K N 1.518 121.892 120.400 -0.044 0.000 2.009 279 K HA -0.134 4.183 4.320 -0.005 0.000 0.210 279 K C 2.055 178.673 176.600 0.031 0.000 1.049 279 K CA 2.464 58.750 56.287 -0.002 0.000 0.929 279 K CB -0.441 32.067 32.500 0.013 0.000 0.714 279 K HN 0.149 nan 8.250 nan 0.000 0.440 280 S N 0.209 115.927 115.700 0.030 0.000 2.345 280 S HA -0.063 4.404 4.470 -0.005 0.000 0.219 280 S C 1.939 176.577 174.600 0.064 0.000 1.031 280 S CA 0.987 59.218 58.200 0.052 0.000 0.984 280 S CB -0.382 62.846 63.200 0.047 0.000 0.874 280 S HN 0.344 nan 8.310 nan 0.000 0.451 281 K N 0.544 120.975 120.400 0.052 0.000 2.228 281 K HA 0.257 4.574 4.320 -0.005 0.000 0.202 281 K C 1.831 178.537 176.600 0.177 0.000 1.051 281 K CA 1.013 57.369 56.287 0.115 0.000 0.960 281 K CB -0.119 32.393 32.500 0.019 0.000 0.743 281 K HN 0.476 nan 8.250 nan 0.000 0.458 282 I N -0.238 120.369 120.570 0.061 0.000 3.366 282 I HA -0.074 4.093 4.170 -0.005 0.000 0.267 282 I C 1.948 178.044 176.117 -0.036 0.000 1.149 282 I CA 0.096 61.419 61.300 0.037 0.000 1.436 282 I CB 0.021 38.029 38.000 0.014 0.000 1.379 282 I HN -0.057 nan 8.210 nan 0.000 0.460 283 I N 1.322 121.878 120.570 -0.025 0.000 2.163 283 I HA -0.229 3.938 4.170 -0.005 0.000 0.240 283 I C 2.169 178.275 176.117 -0.018 0.000 1.081 283 I CA 1.696 62.987 61.300 -0.015 0.000 1.353 283 I CB -1.109 36.904 38.000 0.021 0.000 1.054 283 I HN 0.227 nan 8.210 nan 0.000 0.407 284 D N 1.101 121.518 120.400 0.028 0.000 2.126 284 D HA -0.160 4.477 4.640 -0.005 0.000 0.190 284 D C 2.376 178.655 176.300 -0.035 0.000 1.001 284 D CA 1.295 55.307 54.000 0.020 0.000 0.841 284 D CB -0.324 40.521 40.800 0.076 0.000 0.949 284 D HN 0.098 nan 8.370 nan 0.000 0.446 285 V N 1.364 121.268 119.914 -0.017 0.000 2.233 285 V HA -0.278 3.840 4.120 -0.005 0.000 0.247 285 V C 2.534 178.563 176.094 -0.109 0.000 1.050 285 V CA 2.188 64.465 62.300 -0.038 0.000 1.010 285 V CB -0.976 30.846 31.823 -0.002 0.000 0.637 285 V HN 0.231 nan 8.190 nan 0.000 0.444 286 A N -0.737 121.999 122.820 -0.140 0.000 2.015 286 A HA -0.263 4.054 4.320 -0.005 0.000 0.219 286 A C 2.094 179.592 177.584 -0.143 0.000 1.163 286 A CA 2.130 54.074 52.037 -0.155 0.000 0.646 286 A CB -0.783 18.131 19.000 -0.144 0.000 0.806 286 A HN 0.809 nan 8.150 nan 0.000 0.448 287 H N -0.229 118.684 119.070 -0.262 0.000 2.363 287 H HA -0.047 4.506 4.556 -0.005 0.000 0.301 287 H C 2.061 177.209 175.328 -0.299 0.000 1.074 287 H CA 2.231 58.061 56.048 -0.363 0.000 1.354 287 H CB -0.463 28.844 29.762 -0.760 0.000 1.397 287 H HN 0.319 nan 8.280 nan 0.000 0.516 288 T N 0.803 115.114 114.554 -0.406 0.000 2.665 288 T HA -0.258 4.089 4.350 -0.005 0.000 0.268 288 T C 2.027 176.553 174.700 -0.290 0.000 1.035 288 T CA 1.862 63.757 62.100 -0.342 0.000 1.151 288 T CB -0.314 68.459 68.868 -0.158 0.000 0.862 288 T HN 0.412 nan 8.240 nan 0.000 0.438 289 R N 1.150 121.519 120.500 -0.219 0.000 2.105 289 R HA -0.035 4.302 4.340 -0.005 0.000 0.239 289 R C 2.488 178.670 176.300 -0.197 0.000 1.135 289 R CA 1.457 57.452 56.100 -0.176 0.000 0.967 289 R CB -0.454 29.759 30.300 -0.147 0.000 0.861 289 R HN 0.375 nan 8.270 nan 0.000 0.442 290 A N 1.248 123.922 122.820 -0.243 0.000 2.015 290 A HA -0.074 4.243 4.320 -0.005 0.000 0.219 290 A C 1.993 179.446 177.584 -0.218 0.000 1.163 290 A CA 0.954 52.864 52.037 -0.212 0.000 0.646 290 A CB -0.296 18.597 19.000 -0.178 0.000 0.806 290 A HN 0.287 nan 8.150 nan 0.000 0.448 291 I N 0.111 120.499 120.570 -0.304 0.000 2.094 291 I HA -0.219 3.948 4.170 -0.005 0.000 0.234 291 I C 2.266 178.294 176.117 -0.149 0.000 1.063 291 I CA 1.664 62.828 61.300 -0.227 0.000 1.328 291 I CB -1.858 35.987 38.000 -0.258 0.000 1.058 291 I HN 0.439 nan 8.210 nan 0.000 0.400 292 E N 0.869 120.982 120.200 -0.146 0.000 2.236 292 E HA -0.245 4.103 4.350 -0.005 0.000 0.205 292 E C 2.186 178.732 176.600 -0.090 0.000 1.028 292 E CA 1.200 57.538 56.400 -0.104 0.000 0.827 292 E CB -0.260 29.381 29.700 -0.099 0.000 0.735 292 E HN 0.471 nan 8.360 nan 0.000 0.470 293 L N 0.872 122.035 121.223 -0.101 0.000 2.478 293 L HA -0.078 4.259 4.340 -0.005 0.000 0.223 293 L C 2.523 179.348 176.870 -0.074 0.000 1.140 293 L CA 0.732 55.520 54.840 -0.087 0.000 0.842 293 L CB -0.587 41.413 42.059 -0.099 0.000 0.953 293 L HN 0.219 nan 8.230 nan 0.000 0.452 294 S N 1.382 117.037 115.700 -0.075 0.000 2.325 294 S HA -0.100 4.367 4.470 -0.005 0.000 0.213 294 S C 1.040 175.611 174.600 -0.047 0.000 1.031 294 S CA -0.042 58.123 58.200 -0.058 0.000 0.984 294 S CB -1.243 61.924 63.200 -0.056 0.000 0.939 294 S HN 0.314 nan 8.310 nan 0.000 0.438 295 L N 2.283 123.478 121.223 -0.047 0.000 2.737 295 L HA 0.145 4.482 4.340 -0.005 0.000 0.275 295 L C 0.544 177.392 176.870 -0.036 0.000 1.179 295 L CA -0.496 54.321 54.840 -0.038 0.000 0.970 295 L CB -0.956 41.080 42.059 -0.038 0.000 1.268 295 L HN 0.201 nan 8.230 nan 0.000 0.485 296 Q N 0.000 119.782 119.800 -0.030 0.000 2.315 296 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 296 Q CA 0.000 55.786 55.803 -0.028 0.000 1.022 296 Q CB 0.000 28.724 28.738 -0.023 0.000 1.108 296 Q HN 0.000 nan 8.270 nan 0.000 0.481