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 3hye_1_O DATA FIRST_RESID 4 DATA SEQUENCE MTDRYSISLT SFSPSGTKGQ IDYALTAVKQ GVTSLGIKAT NGVVIATEKK DATA SEQUENCE SSSPLAMSET LSKVSLLTPD IGAVYSGMGP DYRVLVDKSR KVAHTSYKRY DATA SEQUENCE GEYPPTKLLV SEVAKIMQEA TQSGGVRPFG VSLLIAGHDE FNGFLYQVDP DATA SEQUENCE SGSYFPWKAT AIGKGSVAAK TFLEKRWNDE LELEDAIHIA LLTLKESXVE DATA SEQUENCE GEFNGDIELA IIGDGPRFRK LTSQEINDRL EAL 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 0.000 176.310 176.300 0.016 0.000 1.140 4 M CA 0.000 55.309 55.300 0.015 0.000 0.988 4 M CB 0.000 32.608 32.600 0.013 0.000 1.302 5 T N 2.766 117.332 114.554 0.020 0.000 0.593 5 T HA -0.125 4.224 4.350 -0.000 0.000 0.768 5 T C -0.841 173.881 174.700 0.037 0.000 0.991 5 T CA 1.005 63.118 62.100 0.022 0.000 4.047 5 T CB -0.955 67.919 68.868 0.010 0.000 2.286 5 T HN 0.713 nan 8.240 nan 0.000 0.395 6 D N 2.662 123.095 120.400 0.055 0.000 2.455 6 D HA -0.011 4.629 4.640 -0.000 0.000 0.265 6 D C 1.272 177.618 176.300 0.077 0.000 1.284 6 D CA 0.151 54.212 54.000 0.102 0.000 0.944 6 D CB 0.454 41.309 40.800 0.093 0.000 1.121 6 D HN 0.497 nan 8.370 nan 0.000 0.525 7 R N 3.375 123.901 120.500 0.043 0.000 2.359 7 R HA 0.009 4.349 4.340 -0.000 0.000 0.231 7 R C 0.013 176.247 176.300 -0.112 0.000 0.913 7 R CA -0.181 55.883 56.100 -0.060 0.000 1.075 7 R CB 0.264 30.486 30.300 -0.130 0.000 1.087 7 R HN 0.452 nan 8.270 nan 0.000 0.515 8 Y N 2.107 122.403 120.300 -0.006 0.000 2.736 8 Y HA 0.062 4.612 4.550 -0.000 0.000 0.339 8 Y C 0.538 176.434 175.900 -0.008 0.000 1.301 8 Y CA -0.485 57.610 58.100 -0.008 0.000 1.676 8 Y CB 0.170 38.623 38.460 -0.012 0.000 1.725 8 Y HN -0.025 nan 8.280 nan 0.000 0.466 9 S N 1.666 117.417 115.700 0.085 0.000 2.541 9 S HA 0.808 5.278 4.470 -0.000 0.000 0.283 9 S C 0.259 174.890 174.600 0.052 0.000 1.196 9 S CA -0.344 57.891 58.200 0.059 0.000 1.062 9 S CB 1.746 64.963 63.200 0.028 0.000 1.009 9 S HN 0.517 nan 8.310 nan 0.000 0.502 10 I N -0.336 120.051 120.570 -0.305 0.000 1.220 10 I HA -0.057 4.113 4.170 -0.000 0.000 0.308 10 I C -0.691 175.062 176.117 -0.607 0.000 1.435 10 I CA -0.329 60.647 61.300 -0.540 0.000 2.982 10 I CB -0.966 36.499 38.000 -0.891 0.000 1.853 10 I HN 0.676 nan 8.210 nan 0.000 0.571 11 S N 1.022 116.745 115.700 0.038 0.000 2.537 11 S HA 0.668 5.138 4.470 -0.000 0.000 0.270 11 S C -0.081 174.529 174.600 0.016 0.000 1.142 11 S CA -0.533 57.677 58.200 0.017 0.000 0.870 11 S CB 2.609 65.809 63.200 0.000 0.000 1.112 11 S HN 0.404 nan 8.310 nan 0.000 0.466 12 L N 1.082 122.300 121.223 -0.008 0.000 2.664 12 L HA 0.217 4.557 4.340 -0.000 0.000 0.233 12 L C 0.936 177.780 176.870 -0.043 0.000 1.113 12 L CA 0.389 55.221 54.840 -0.013 0.000 0.896 12 L CB 0.227 42.266 42.059 -0.034 0.000 1.163 12 L HN 0.578 nan 8.230 nan 0.000 0.497 13 T N -1.511 113.000 114.554 -0.072 0.000 2.121 13 T HA 0.398 4.748 4.350 -0.000 0.000 0.197 13 T C 0.471 175.072 174.700 -0.165 0.000 0.822 13 T CA 0.522 62.544 62.100 -0.129 0.000 1.195 13 T CB 0.739 69.518 68.868 -0.149 0.000 3.009 13 T HN 0.385 nan 8.240 nan 0.000 0.449 14 S N 0.149 116.035 115.700 0.310 0.000 3.118 14 S HA -0.194 4.276 4.470 -0.000 0.000 0.631 14 S C -0.787 173.903 174.600 0.150 0.000 2.944 14 S CA 0.205 58.503 58.200 0.164 0.000 3.398 14 S CB -1.621 61.681 63.200 0.171 0.000 0.312 14 S HN 0.572 nan 8.310 nan 0.000 1.625 15 F N 1.132 121.076 119.950 -0.011 0.000 2.596 15 F HA 0.634 5.161 4.527 -0.000 0.000 0.311 15 F C 0.501 176.296 175.800 -0.009 0.000 1.116 15 F CA 0.018 58.010 58.000 -0.013 0.000 0.957 15 F CB 2.361 41.358 39.000 -0.006 0.000 1.250 15 F HN 0.967 nan 8.300 nan 0.000 0.444 16 S N 1.529 117.324 115.700 0.159 0.000 2.693 16 S HA 0.518 4.988 4.470 -0.000 0.000 0.276 16 S C -2.182 172.481 174.600 0.106 0.000 1.192 16 S CA -1.284 56.975 58.200 0.098 0.000 0.994 16 S CB 1.723 64.957 63.200 0.056 0.000 1.012 16 S HN 0.375 nan 8.310 nan 0.000 0.550 17 P HA -0.139 nan 4.420 nan 0.000 0.217 17 P C 1.582 178.911 177.300 0.049 0.000 1.148 17 P CA 1.713 64.844 63.100 0.053 0.000 0.834 17 P CB -0.154 31.570 31.700 0.040 0.000 0.783 18 S N -2.645 113.088 115.700 0.056 0.000 2.489 18 S HA 0.161 4.631 4.470 -0.000 0.000 0.228 18 S C 1.819 176.457 174.600 0.064 0.000 0.995 18 S CA 0.968 59.198 58.200 0.050 0.000 0.934 18 S CB -0.892 62.337 63.200 0.048 0.000 0.771 18 S HN 0.319 nan 8.310 nan 0.000 0.522 19 G N 1.579 110.440 108.800 0.103 0.000 2.729 19 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.216 19 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.216 19 G C 0.985 176.017 174.900 0.220 0.000 1.252 19 G CA 0.546 45.743 45.100 0.162 0.000 0.751 19 G HN 1.431 nan 8.290 nan 0.000 0.527 20 T N 0.846 115.360 114.554 -0.068 0.000 3.120 20 T HA -0.145 4.205 4.350 -0.000 0.000 0.275 20 T C 1.521 176.187 174.700 -0.056 0.000 1.237 20 T CA 2.172 64.247 62.100 -0.042 0.000 2.854 20 T CB -0.974 67.884 68.868 -0.015 0.000 0.685 20 T HN 1.029 nan 8.240 nan 0.000 0.481 21 K N 0.167 120.595 120.400 0.046 0.000 3.206 21 K HA -0.372 3.948 4.320 -0.000 0.000 0.193 21 K C 2.389 179.012 176.600 0.038 0.000 0.835 21 K CA 2.224 58.533 56.287 0.037 0.000 0.815 21 K CB -1.893 30.626 32.500 0.031 0.000 1.707 21 K HN 0.612 nan 8.250 nan 0.000 0.581 22 G N 0.878 109.474 108.800 -0.340 0.000 2.869 22 G HA2 -0.439 3.521 3.960 -0.000 0.000 0.240 22 G HA3 -0.439 3.521 3.960 -0.000 0.000 0.240 22 G C 1.239 175.571 174.900 -0.948 0.000 1.143 22 G CA 1.788 46.483 45.100 -0.674 0.000 0.749 22 G HN 0.389 nan 8.290 nan 0.000 0.646 23 Q N -0.251 119.248 119.800 -0.502 0.000 2.181 23 Q HA -0.077 4.263 4.340 -0.000 0.000 0.205 23 Q C 2.806 178.700 176.000 -0.176 0.000 0.980 23 Q CA 0.982 56.621 55.803 -0.274 0.000 0.862 23 Q CB -0.316 28.346 28.738 -0.128 0.000 0.905 23 Q HN 0.550 nan 8.270 nan 0.000 0.429 24 I N 1.384 121.845 120.570 -0.181 0.000 2.202 24 I HA -0.209 3.961 4.170 -0.000 0.000 0.242 24 I C 1.753 177.842 176.117 -0.046 0.000 1.091 24 I CA 1.138 62.392 61.300 -0.076 0.000 1.368 24 I CB -0.984 36.976 38.000 -0.066 0.000 1.058 24 I HN 0.069 nan 8.210 nan 0.000 0.410 25 D N -0.051 120.273 120.400 -0.127 0.000 2.106 25 D HA -0.229 4.411 4.640 -0.000 0.000 0.191 25 D C 2.288 178.662 176.300 0.124 0.000 0.997 25 D CA 1.589 55.567 54.000 -0.036 0.000 0.834 25 D CB -0.491 40.243 40.800 -0.111 0.000 0.956 25 D HN 0.262 nan 8.370 nan 0.000 0.448 26 Y N 1.125 121.436 120.300 0.019 0.000 2.165 26 Y HA -0.049 4.501 4.550 -0.000 0.000 0.286 26 Y C 2.526 178.443 175.900 0.027 0.000 1.155 26 Y CA 0.262 58.373 58.100 0.018 0.000 1.164 26 Y CB -1.352 37.113 38.460 0.007 0.000 0.978 26 Y HN -0.071 nan 8.280 nan 0.000 0.513 27 A N 0.282 123.206 122.820 0.174 0.000 1.883 27 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 27 A C 2.413 180.072 177.584 0.125 0.000 1.186 27 A CA 1.604 53.717 52.037 0.128 0.000 0.624 27 A CB -1.205 17.854 19.000 0.098 0.000 0.822 27 A HN 0.454 nan 8.150 nan 0.000 0.444 28 L N -0.668 120.625 121.223 0.117 0.000 2.127 28 L HA -0.178 4.162 4.340 -0.000 0.000 0.211 28 L C 2.737 179.668 176.870 0.103 0.000 1.089 28 L CA 1.726 56.632 54.840 0.110 0.000 0.757 28 L CB -0.631 41.489 42.059 0.103 0.000 0.899 28 L HN 0.372 nan 8.230 nan 0.000 0.434 29 T N -0.494 114.130 114.554 0.116 0.000 2.821 29 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 29 T C 1.976 176.720 174.700 0.073 0.000 1.046 29 T CA 1.163 63.318 62.100 0.092 0.000 1.139 29 T CB -0.152 68.776 68.868 0.101 0.000 0.871 29 T HN 0.458 nan 8.240 nan 0.000 0.454 30 A N 1.041 123.913 122.820 0.087 0.000 1.933 30 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 30 A C 2.539 180.169 177.584 0.077 0.000 1.175 30 A CA 1.240 53.323 52.037 0.076 0.000 0.628 30 A CB -0.909 18.144 19.000 0.088 0.000 0.814 30 A HN 0.371 nan 8.150 nan 0.000 0.444 31 V N 0.381 120.348 119.914 0.089 0.000 2.407 31 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 31 V C 2.477 178.599 176.094 0.047 0.000 1.055 31 V CA 2.041 64.390 62.300 0.082 0.000 1.049 31 V CB -0.634 31.248 31.823 0.098 0.000 0.662 31 V HN 0.426 nan 8.190 nan 0.000 0.455 32 K N 0.159 120.586 120.400 0.045 0.000 2.103 32 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 32 K C 2.175 178.782 176.600 0.011 0.000 1.048 32 K CA 1.236 57.538 56.287 0.024 0.000 0.930 32 K CB -0.289 32.229 32.500 0.030 0.000 0.716 32 K HN 0.523 nan 8.250 nan 0.000 0.444 33 Q N -0.166 119.644 119.800 0.018 0.000 2.369 33 Q HA 0.008 4.348 4.340 -0.000 0.000 0.206 33 Q C 1.122 177.123 176.000 0.001 0.000 0.963 33 Q CA 0.385 56.193 55.803 0.009 0.000 0.894 33 Q CB -0.462 28.285 28.738 0.016 0.000 0.965 33 Q HN 0.178 nan 8.270 nan 0.000 0.475 34 G N 0.884 109.685 108.800 0.000 0.000 2.594 34 G HA2 0.284 4.244 3.960 -0.000 0.000 0.243 34 G HA3 0.284 4.244 3.960 -0.000 0.000 0.243 34 G C 0.020 174.881 174.900 -0.065 0.000 1.229 34 G CA -0.558 44.527 45.100 -0.025 0.000 0.843 34 G HN 0.028 nan 8.290 nan 0.000 0.578 35 V N 0.669 120.525 119.914 -0.097 0.000 2.901 35 V HA 0.039 4.159 4.120 -0.000 0.000 0.307 35 V C 1.234 177.247 176.094 -0.136 0.000 1.084 35 V CA 0.110 62.347 62.300 -0.106 0.000 1.184 35 V CB 0.840 32.592 31.823 -0.119 0.000 0.941 35 V HN 0.801 nan 8.190 nan 0.000 0.493 36 T N 4.231 118.725 114.554 -0.100 0.000 2.919 36 T HA 0.408 4.758 4.350 -0.000 0.000 0.302 36 T C 0.133 174.763 174.700 -0.118 0.000 1.031 36 T CA -0.119 61.922 62.100 -0.098 0.000 1.127 36 T CB 0.655 69.482 68.868 -0.068 0.000 0.952 36 T HN 1.019 nan 8.240 nan 0.000 0.540 37 S N 1.909 117.535 115.700 -0.123 0.000 2.541 37 S HA 0.808 5.278 4.470 -0.000 0.000 0.271 37 S C -1.197 173.346 174.600 -0.094 0.000 1.133 37 S CA -1.132 56.997 58.200 -0.119 0.000 0.876 37 S CB 1.279 64.371 63.200 -0.180 0.000 1.105 37 S HN 0.673 nan 8.310 nan 0.000 0.470 38 L N -1.435 119.747 121.223 -0.068 0.000 2.502 38 L HA 1.101 5.441 4.340 -0.000 0.000 0.253 38 L C -0.250 176.593 176.870 -0.045 0.000 1.070 38 L CA -0.732 54.063 54.840 -0.074 0.000 0.871 38 L CB 1.145 43.167 42.059 -0.060 0.000 1.487 38 L HN 1.091 nan 8.230 nan 0.000 0.408 39 G N 0.335 109.100 108.800 -0.058 0.000 2.731 39 G HA2 0.767 4.727 3.960 -0.000 0.000 0.298 39 G HA3 0.767 4.727 3.960 -0.000 0.000 0.298 39 G C -1.622 173.270 174.900 -0.014 0.000 1.424 39 G CA -0.566 44.526 45.100 -0.014 0.000 1.029 39 G HN 0.658 nan 8.290 nan 0.000 0.518 40 I N 0.966 121.553 120.570 0.029 0.000 2.499 40 I HA 0.393 4.563 4.170 -0.000 0.000 0.288 40 I C -0.256 175.927 176.117 0.110 0.000 1.048 40 I CA -0.869 60.474 61.300 0.073 0.000 1.062 40 I CB 2.668 40.730 38.000 0.103 0.000 1.238 40 I HN 0.358 nan 8.210 nan 0.000 0.426 41 K N 5.190 125.693 120.400 0.172 0.000 2.211 41 K HA 0.772 5.092 4.320 -0.000 0.000 0.275 41 K C -0.569 176.191 176.600 0.266 0.000 1.024 41 K CA -0.215 56.183 56.287 0.186 0.000 0.887 41 K CB 1.406 34.015 32.500 0.182 0.000 1.084 41 K HN 0.775 nan 8.250 nan 0.000 0.463 42 A N 2.026 124.885 122.820 0.065 0.000 2.284 42 A HA 0.287 4.607 4.320 -0.000 0.000 0.317 42 A C 1.049 178.605 177.584 -0.046 0.000 1.120 42 A CA -0.197 51.835 52.037 -0.008 0.000 0.900 42 A CB 0.579 19.519 19.000 -0.099 0.000 1.319 42 A HN 0.882 nan 8.150 nan 0.000 0.494 43 T N -1.606 112.910 114.554 -0.064 0.000 2.951 43 T HA -0.090 4.260 4.350 -0.000 0.000 0.268 43 T C 0.580 175.250 174.700 -0.050 0.000 1.073 43 T CA 1.397 63.487 62.100 -0.016 0.000 1.134 43 T CB -0.369 68.486 68.868 -0.021 0.000 0.884 43 T HN 0.768 nan 8.240 nan 0.000 0.479 44 N N 0.850 119.415 118.700 -0.225 0.000 2.433 44 N HA 0.449 5.189 4.740 -0.000 0.000 0.270 44 N C 0.262 175.232 175.510 -0.899 0.000 1.354 44 N CA -0.063 52.788 53.050 -0.333 0.000 0.889 44 N CB 0.823 39.244 38.487 -0.111 0.000 1.285 44 N HN 0.624 nan 8.380 nan 0.000 0.503 45 G N -0.812 107.155 108.800 -1.388 0.000 2.324 45 G HA2 0.402 4.362 3.960 -0.000 0.000 0.293 45 G HA3 0.402 4.362 3.960 -0.000 0.000 0.293 45 G C -2.316 172.244 174.900 -0.566 0.000 1.297 45 G CA -0.453 43.919 45.100 -1.212 0.000 0.853 45 G HN 0.115 nan 8.290 nan 0.000 0.535 46 V N -0.865 118.918 119.914 -0.219 0.000 2.971 46 V HA 0.816 4.936 4.120 -0.000 0.000 0.309 46 V C -0.734 175.353 176.094 -0.011 0.000 1.130 46 V CA -0.838 61.447 62.300 -0.025 0.000 0.964 46 V CB 1.629 33.522 31.823 0.117 0.000 1.029 46 V HN 1.446 nan 8.190 nan 0.000 0.427 47 V N 5.657 125.575 119.914 0.008 0.000 2.656 47 V HA 0.767 4.887 4.120 -0.000 0.000 0.307 47 V C -0.946 175.159 176.094 0.019 0.000 1.051 47 V CA -0.492 61.806 62.300 -0.003 0.000 0.893 47 V CB 1.771 33.588 31.823 -0.011 0.000 0.999 47 V HN 0.842 nan 8.190 nan 0.000 0.426 48 I N 4.464 125.044 120.570 0.017 0.000 2.545 48 I HA 1.032 5.202 4.170 -0.000 0.000 0.292 48 I C -0.421 175.704 176.117 0.012 0.000 1.040 48 I CA -0.690 60.628 61.300 0.030 0.000 1.068 48 I CB 1.863 39.908 38.000 0.074 0.000 1.251 48 I HN 0.815 nan 8.210 nan 0.000 0.424 49 A N 3.453 126.275 122.820 0.003 0.000 2.594 49 A HA 0.938 5.258 4.320 -0.000 0.000 0.291 49 A C -0.684 176.887 177.584 -0.022 0.000 1.105 49 A CA -0.527 51.507 52.037 -0.004 0.000 0.694 49 A CB 2.181 21.183 19.000 0.004 0.000 1.291 49 A HN 0.872 nan 8.150 nan 0.000 0.410 50 T N -0.779 113.759 114.554 -0.027 0.000 2.718 50 T HA 0.473 4.823 4.350 -0.000 0.000 0.306 50 T C -1.776 172.907 174.700 -0.027 0.000 1.485 50 T CA -0.337 61.730 62.100 -0.055 0.000 0.997 50 T CB 1.483 70.274 68.868 -0.128 0.000 1.504 50 T HN 0.854 nan 8.240 nan 0.000 0.497 51 E N 1.320 121.501 120.200 -0.032 0.000 2.191 51 E HA 0.360 4.710 4.350 -0.000 0.000 0.278 51 E C -0.732 175.857 176.600 -0.019 0.000 0.972 51 E CA -0.605 55.794 56.400 -0.001 0.000 0.804 51 E CB 0.821 30.536 29.700 0.024 0.000 1.110 51 E HN 0.388 nan 8.360 nan 0.000 0.394 52 K N 4.084 124.481 120.400 -0.005 0.000 2.142 52 K HA 0.052 4.372 4.320 -0.000 0.000 0.250 52 K C -0.239 176.366 176.600 0.008 0.000 1.148 52 K CA -0.256 56.032 56.287 0.002 0.000 1.040 52 K CB 0.280 32.784 32.500 0.006 0.000 1.569 52 K HN 0.157 nan 8.250 nan 0.000 0.361 53 K N 2.015 122.418 120.400 0.005 0.000 2.408 53 K HA -0.010 4.310 4.320 -0.000 0.000 0.231 53 K C -0.129 176.482 176.600 0.017 0.000 1.261 53 K CA 0.079 56.371 56.287 0.009 0.000 1.193 53 K CB -0.592 31.908 32.500 0.000 0.000 1.431 53 K HN 0.171 nan 8.250 nan 0.000 0.243 54 S N 1.413 117.124 115.700 0.018 0.000 2.737 54 S HA -0.051 4.419 4.470 -0.000 0.000 0.315 54 S C 0.740 175.352 174.600 0.019 0.000 1.236 54 S CA 0.007 58.219 58.200 0.020 0.000 1.093 54 S CB 0.132 63.343 63.200 0.017 0.000 0.832 54 S HN 0.632 nan 8.310 nan 0.000 0.507 55 S N 3.396 119.110 115.700 0.023 0.000 2.547 55 S HA 0.097 4.567 4.470 -0.000 0.000 0.235 55 S C 0.525 175.135 174.600 0.016 0.000 0.980 55 S CA 0.431 58.643 58.200 0.020 0.000 0.941 55 S CB -0.145 63.070 63.200 0.024 0.000 0.763 55 S HN 0.712 nan 8.310 nan 0.000 0.532 56 S N -0.206 115.503 115.700 0.016 0.000 2.580 56 S HA 0.302 4.772 4.470 -0.000 0.000 0.281 56 S C -2.601 172.006 174.600 0.012 0.000 1.129 56 S CA -0.946 57.262 58.200 0.013 0.000 0.862 56 S CB 1.372 64.580 63.200 0.013 0.000 1.090 56 S HN -0.098 nan 8.310 nan 0.000 0.451 57 P HA 0.084 nan 4.420 nan 0.000 0.229 57 P C 1.277 178.583 177.300 0.009 0.000 1.160 57 P CA 0.541 63.646 63.100 0.009 0.000 0.777 57 P CB 0.052 31.757 31.700 0.008 0.000 0.814 58 L N -1.014 120.215 121.223 0.010 0.000 2.418 58 L HA 0.121 4.461 4.340 -0.000 0.000 0.218 58 L C 1.493 178.369 176.870 0.011 0.000 1.125 58 L CA -0.114 54.731 54.840 0.009 0.000 0.835 58 L CB -0.621 41.443 42.059 0.009 0.000 0.953 58 L HN -0.104 nan 8.230 nan 0.000 0.454 59 A N 0.605 123.433 122.820 0.013 0.000 2.386 59 A HA 0.407 4.727 4.320 -0.000 0.000 0.248 59 A C 0.140 177.734 177.584 0.016 0.000 1.082 59 A CA -0.144 51.903 52.037 0.016 0.000 0.789 59 A CB 0.198 19.210 19.000 0.019 0.000 1.025 59 A HN 0.198 nan 8.150 nan 0.000 0.490 60 M N 3.171 122.782 119.600 0.018 0.000 2.289 60 M HA 0.117 4.597 4.480 -0.000 0.000 0.354 60 M C 1.220 177.533 176.300 0.022 0.000 1.210 60 M CA -0.194 55.116 55.300 0.017 0.000 1.174 60 M CB 0.934 33.544 32.600 0.016 0.000 1.297 60 M HN 0.921 nan 8.290 nan 0.000 0.423 61 S N 0.872 116.584 115.700 0.020 0.000 2.440 61 S HA -0.206 4.264 4.470 -0.000 0.000 0.240 61 S C 1.159 175.777 174.600 0.029 0.000 1.014 61 S CA 1.598 59.813 58.200 0.024 0.000 0.980 61 S CB -0.396 62.814 63.200 0.017 0.000 0.775 61 S HN 0.710 nan 8.310 nan 0.000 0.499 62 E N 2.026 122.240 120.200 0.025 0.000 2.152 62 E HA -0.037 4.313 4.350 -0.000 0.000 0.192 62 E C 2.133 178.755 176.600 0.036 0.000 0.983 62 E CA 1.257 57.674 56.400 0.028 0.000 0.818 62 E CB -1.129 28.584 29.700 0.021 0.000 0.758 62 E HN 0.836 nan 8.360 nan 0.000 0.467 63 T N -1.075 113.499 114.554 0.033 0.000 3.227 63 T HA 0.035 4.385 4.350 -0.000 0.000 0.257 63 T C 0.475 175.202 174.700 0.046 0.000 1.162 63 T CA 0.217 62.338 62.100 0.035 0.000 1.051 63 T CB -0.221 68.664 68.868 0.028 0.000 0.953 63 T HN 0.027 nan 8.240 nan 0.000 0.535 64 L N 1.243 122.499 121.223 0.056 0.000 2.457 64 L HA 0.468 4.808 4.340 -0.000 0.000 0.266 64 L C -0.969 175.958 176.870 0.095 0.000 0.979 64 L CA -0.509 54.377 54.840 0.076 0.000 0.857 64 L CB 1.949 44.053 42.059 0.074 0.000 1.213 64 L HN 0.056 nan 8.230 nan 0.000 0.418 65 S N 3.008 118.780 115.700 0.120 0.000 2.429 65 S HA 0.338 4.808 4.470 -0.000 0.000 0.302 65 S C 0.659 175.397 174.600 0.231 0.000 1.115 65 S CA -0.660 57.629 58.200 0.148 0.000 1.095 65 S CB 1.675 64.959 63.200 0.140 0.000 0.987 65 S HN 0.566 nan 8.310 nan 0.000 0.474 66 K N 1.377 121.903 120.400 0.211 0.000 2.356 66 K HA 0.157 4.477 4.320 -0.000 0.000 0.195 66 K C -0.158 176.601 176.600 0.264 0.000 1.037 66 K CA 0.438 56.879 56.287 0.256 0.000 1.014 66 K CB 0.369 32.927 32.500 0.097 0.000 0.815 66 K HN 0.328 nan 8.250 nan 0.000 0.507 67 V N 1.879 121.941 119.914 0.247 0.000 2.347 67 V HA 0.199 4.319 4.120 -0.000 0.000 0.280 67 V C -0.443 175.849 176.094 0.330 0.000 1.021 67 V CA -0.529 61.942 62.300 0.286 0.000 0.847 67 V CB 1.468 33.425 31.823 0.222 0.000 0.990 67 V HN 0.029 nan 8.190 nan 0.000 0.444 68 S N 4.865 120.761 115.700 0.327 0.000 2.536 68 S HA 0.642 5.112 4.470 -0.000 0.000 0.298 68 S C -0.560 173.976 174.600 -0.108 0.000 1.083 68 S CA -0.570 57.708 58.200 0.129 0.000 0.995 68 S CB 2.009 65.239 63.200 0.049 0.000 1.058 68 S HN 0.699 nan 8.310 nan 0.000 0.488 69 L N 3.963 124.925 121.223 -0.435 0.000 2.319 69 L HA 0.392 4.732 4.340 -0.000 0.000 0.280 69 L C 0.097 176.713 176.870 -0.423 0.000 1.099 69 L CA -0.315 53.980 54.840 -0.908 0.000 0.828 69 L CB 0.125 41.567 42.059 -1.029 0.000 1.150 69 L HN 0.760 nan 8.230 nan 0.000 0.442 70 L N 3.472 124.496 121.223 -0.332 0.000 2.269 70 L HA 0.196 4.536 4.340 -0.000 0.000 0.200 70 L C 0.894 177.660 176.870 -0.173 0.000 1.069 70 L CA 0.702 55.431 54.840 -0.185 0.000 0.804 70 L CB -0.076 41.914 42.059 -0.115 0.000 0.987 70 L HN 0.774 nan 8.230 nan 0.000 0.468 71 T N -4.972 109.436 114.554 -0.243 0.000 2.841 71 T HA 0.353 4.703 4.350 -0.000 0.000 0.296 71 T C -2.420 172.045 174.700 -0.391 0.000 1.166 71 T CA -1.603 60.282 62.100 -0.359 0.000 1.007 71 T CB 1.761 70.421 68.868 -0.348 0.000 1.253 71 T HN -0.251 nan 8.240 nan 0.000 0.511 72 P HA 0.122 nan 4.420 nan 0.000 0.231 72 P C -0.050 177.212 177.300 -0.064 0.000 1.158 72 P CA 0.855 63.804 63.100 -0.251 0.000 0.763 72 P CB 0.044 31.591 31.700 -0.254 0.000 0.805 73 D N -0.884 119.472 120.400 -0.074 0.000 2.527 73 D HA 0.278 4.918 4.640 -0.000 0.000 0.224 73 D C 0.458 176.833 176.300 0.126 0.000 1.217 73 D CA 0.053 54.101 54.000 0.080 0.000 0.819 73 D CB 0.993 41.846 40.800 0.089 0.000 1.061 73 D HN 0.249 nan 8.370 nan 0.000 0.515 74 I N 0.224 120.830 120.570 0.060 0.000 2.619 74 I HA 0.567 4.737 4.170 -0.000 0.000 0.292 74 I C 0.164 176.322 176.117 0.067 0.000 1.100 74 I CA -0.843 60.513 61.300 0.093 0.000 1.043 74 I CB 2.673 40.680 38.000 0.011 0.000 1.239 74 I HN -0.176 nan 8.210 nan 0.000 0.420 75 G N 3.264 112.204 108.800 0.234 0.000 2.658 75 G HA2 0.916 4.876 3.960 -0.000 0.000 0.292 75 G HA3 0.916 4.876 3.960 -0.000 0.000 0.292 75 G C -1.853 173.191 174.900 0.240 0.000 1.320 75 G CA -0.716 44.547 45.100 0.271 0.000 0.933 75 G HN 0.817 nan 8.290 nan 0.000 0.476 76 A N -0.955 122.017 122.820 0.254 0.000 2.572 76 A HA 0.889 5.209 4.320 -0.000 0.000 0.295 76 A C -1.426 176.364 177.584 0.343 0.000 1.072 76 A CA -0.676 51.525 52.037 0.273 0.000 0.691 76 A CB 2.002 21.153 19.000 0.251 0.000 1.291 76 A HN 1.885 nan 8.150 nan 0.000 0.404 77 V N 0.950 121.022 119.914 0.265 0.000 3.188 77 V HA 0.896 5.016 4.120 -0.000 0.000 0.305 77 V C -1.674 174.453 176.094 0.056 0.000 1.232 77 V CA -0.392 61.984 62.300 0.127 0.000 1.043 77 V CB 2.417 34.273 31.823 0.054 0.000 1.068 77 V HN 1.757 nan 8.190 nan 0.000 0.439 78 Y N 0.781 120.867 120.300 -0.357 0.000 2.829 78 Y HA 0.898 5.448 4.550 -0.000 0.000 0.322 78 Y C -0.937 174.847 175.900 -0.193 0.000 1.357 78 Y CA -1.239 56.695 58.100 -0.276 0.000 1.081 78 Y CB 1.438 39.626 38.460 -0.452 0.000 1.339 78 Y HN 0.469 nan 8.280 nan 0.000 0.469 79 S N 0.100 115.605 115.700 -0.326 0.000 2.566 79 S HA 0.746 5.216 4.470 -0.000 0.000 0.273 79 S C -0.235 174.402 174.600 0.062 0.000 1.157 79 S CA -0.118 57.895 58.200 -0.312 0.000 0.938 79 S CB 1.171 64.275 63.200 -0.159 0.000 1.087 79 S HN 1.791 nan 8.310 nan 0.000 0.474 80 G N 2.672 111.531 108.800 0.099 0.000 2.250 80 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.189 80 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.189 80 G C -1.219 173.864 174.900 0.305 0.000 1.298 80 G CA -0.905 44.319 45.100 0.206 0.000 1.246 80 G HN 0.617 nan 8.290 nan 0.000 0.513 81 M N 2.685 122.438 119.600 0.256 0.000 2.264 81 M HA 0.379 4.859 4.480 -0.000 0.000 0.340 81 M C 1.758 178.143 176.300 0.142 0.000 1.420 81 M CA 0.564 55.979 55.300 0.191 0.000 1.254 81 M CB 0.924 33.603 32.600 0.132 0.000 1.575 81 M HN 0.855 nan 8.290 nan 0.000 0.452 82 G N 3.962 112.869 108.800 0.177 0.000 2.513 82 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.219 82 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.219 82 G C -1.046 173.850 174.900 -0.007 0.000 1.160 82 G CA 0.852 45.970 45.100 0.032 0.000 0.767 82 G HN 0.512 nan 8.290 nan 0.000 0.571 83 P HA -0.014 nan 4.420 nan 0.000 0.215 83 P C 1.124 178.447 177.300 0.039 0.000 1.153 83 P CA 1.375 64.495 63.100 0.033 0.000 0.853 83 P CB 0.030 31.753 31.700 0.037 0.000 0.788 84 D N -2.001 118.447 120.400 0.080 0.000 2.117 84 D HA -0.198 4.442 4.640 -0.000 0.000 0.197 84 D C 1.818 178.182 176.300 0.106 0.000 0.987 84 D CA 1.092 55.204 54.000 0.187 0.000 0.829 84 D CB -1.020 39.948 40.800 0.280 0.000 0.961 84 D HN 0.184 nan 8.370 nan 0.000 0.460 85 Y N 1.589 121.768 120.300 -0.203 0.000 2.145 85 Y HA -0.191 4.359 4.550 -0.000 0.000 0.286 85 Y C 2.392 178.145 175.900 -0.244 0.000 1.145 85 Y CA 1.787 59.666 58.100 -0.369 0.000 1.148 85 Y CB -0.231 37.643 38.460 -0.976 0.000 0.981 85 Y HN -0.195 nan 8.280 nan 0.000 0.507 86 R N 0.143 120.494 120.500 -0.248 0.000 2.096 86 R HA -0.182 4.158 4.340 -0.000 0.000 0.240 86 R C 2.271 178.430 176.300 -0.235 0.000 1.139 86 R CA 2.650 58.588 56.100 -0.271 0.000 0.952 86 R CB -0.723 29.524 30.300 -0.089 0.000 0.854 86 R HN 0.471 nan 8.270 nan 0.000 0.436 87 V N -1.390 118.453 119.914 -0.117 0.000 2.548 87 V HA -0.117 4.003 4.120 -0.000 0.000 0.249 87 V C 2.168 178.185 176.094 -0.129 0.000 1.055 87 V CA 1.402 63.659 62.300 -0.071 0.000 1.065 87 V CB -0.580 31.266 31.823 0.039 0.000 0.681 87 V HN 0.267 nan 8.190 nan 0.000 0.462 88 L N -0.147 120.948 121.223 -0.213 0.000 2.131 88 L HA -0.100 4.240 4.340 -0.000 0.000 0.210 88 L C 2.662 179.347 176.870 -0.308 0.000 1.092 88 L CA 1.415 56.059 54.840 -0.326 0.000 0.759 88 L CB -0.337 41.468 42.059 -0.424 0.000 0.903 88 L HN 0.273 nan 8.230 nan 0.000 0.435 89 V N -0.550 119.124 119.914 -0.401 0.000 2.427 89 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 89 V C 2.052 178.008 176.094 -0.230 0.000 1.051 89 V CA 1.654 63.731 62.300 -0.370 0.000 1.048 89 V CB -0.452 31.053 31.823 -0.531 0.000 0.666 89 V HN 0.435 nan 8.190 nan 0.000 0.456 90 D N 0.315 120.598 120.400 -0.195 0.000 2.097 90 D HA -0.158 4.482 4.640 -0.000 0.000 0.195 90 D C 2.233 178.468 176.300 -0.109 0.000 0.989 90 D CA 1.285 55.206 54.000 -0.132 0.000 0.827 90 D CB -0.176 40.563 40.800 -0.102 0.000 0.966 90 D HN 0.420 nan 8.370 nan 0.000 0.456 91 K N 0.579 120.915 120.400 -0.108 0.000 2.097 91 K HA -0.036 4.284 4.320 -0.000 0.000 0.206 91 K C 2.358 178.907 176.600 -0.084 0.000 1.049 91 K CA 0.858 57.096 56.287 -0.082 0.000 0.933 91 K CB 0.006 32.459 32.500 -0.078 0.000 0.717 91 K HN -0.059 nan 8.250 nan 0.000 0.442 92 S N 0.933 116.563 115.700 -0.117 0.000 2.345 92 S HA -0.094 4.376 4.470 -0.000 0.000 0.220 92 S C 1.862 176.430 174.600 -0.053 0.000 1.031 92 S CA 1.078 59.219 58.200 -0.099 0.000 0.996 92 S CB -0.144 62.977 63.200 -0.131 0.000 0.882 92 S HN 0.268 nan 8.310 nan 0.000 0.445 93 R N 1.206 121.667 120.500 -0.066 0.000 2.091 93 R HA -0.088 4.252 4.340 -0.000 0.000 0.238 93 R C 2.436 178.751 176.300 0.024 0.000 1.136 93 R CA 1.452 57.539 56.100 -0.021 0.000 0.959 93 R CB -0.204 30.052 30.300 -0.075 0.000 0.856 93 R HN 0.330 nan 8.270 nan 0.000 0.437 94 K N 0.533 120.915 120.400 -0.030 0.000 2.062 94 K HA -0.072 4.248 4.320 -0.000 0.000 0.205 94 K C 1.981 178.615 176.600 0.056 0.000 1.051 94 K CA 0.957 57.229 56.287 -0.025 0.000 0.941 94 K CB -0.066 32.405 32.500 -0.048 0.000 0.719 94 K HN 0.032 nan 8.250 nan 0.000 0.440 95 V N 1.249 121.184 119.914 0.035 0.000 2.594 95 V HA -0.179 3.941 4.120 -0.000 0.000 0.253 95 V C 2.122 178.272 176.094 0.094 0.000 1.069 95 V CA 1.909 64.237 62.300 0.047 0.000 1.082 95 V CB -0.351 31.476 31.823 0.006 0.000 0.680 95 V HN 0.481 nan 8.190 nan 0.000 0.469 96 A N -1.415 121.476 122.820 0.119 0.000 2.019 96 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 96 A C 1.876 179.565 177.584 0.176 0.000 1.164 96 A CA 2.156 54.278 52.037 0.142 0.000 0.644 96 A CB -0.639 18.462 19.000 0.169 0.000 0.805 96 A HN 0.747 nan 8.150 nan 0.000 0.449 97 H N -0.541 118.571 119.070 0.069 0.000 2.300 97 H HA -0.020 4.536 4.556 -0.000 0.000 0.312 97 H C 2.714 178.056 175.328 0.023 0.000 1.057 97 H CA 2.250 58.323 56.048 0.041 0.000 1.380 97 H CB -0.654 29.122 29.762 0.023 0.000 1.424 97 H HN 0.570 nan 8.280 nan 0.000 0.534 98 T N -2.041 112.606 114.554 0.155 0.000 2.759 98 T HA -0.118 4.232 4.350 -0.000 0.000 0.269 98 T C 1.885 176.606 174.700 0.036 0.000 1.042 98 T CA 1.680 63.819 62.100 0.065 0.000 1.140 98 T CB -0.444 68.449 68.868 0.042 0.000 0.864 98 T HN 0.095 nan 8.240 nan 0.000 0.455 99 S N -0.662 115.082 115.700 0.074 0.000 2.577 99 S HA 0.388 4.858 4.470 -0.000 0.000 0.219 99 S C 0.284 174.982 174.600 0.164 0.000 0.962 99 S CA -0.554 57.694 58.200 0.080 0.000 0.921 99 S CB -0.032 63.224 63.200 0.093 0.000 0.789 99 S HN 0.668 nan 8.310 nan 0.000 0.497 100 Y N 0.383 120.681 120.300 -0.005 0.000 3.315 100 Y HA 0.304 4.854 4.550 0.000 0.000 0.189 100 Y C 1.644 177.534 175.900 -0.017 0.000 0.984 100 Y CA 0.076 58.211 58.100 0.058 0.000 1.679 100 Y CB -0.093 38.420 38.460 0.088 0.000 1.450 100 Y HN -0.092 nan 8.280 nan 0.000 0.351 101 K N 0.998 121.464 120.400 0.110 0.000 2.097 101 K HA -0.098 4.222 4.320 -0.000 0.000 0.206 101 K C 0.883 177.387 176.600 -0.160 0.000 1.049 101 K CA 1.356 57.564 56.287 -0.131 0.000 0.933 101 K CB -0.081 32.121 32.500 -0.497 0.000 0.717 101 K HN 0.226 nan 8.250 nan 0.000 0.442 102 R N 0.576 121.003 120.500 -0.123 0.000 2.535 102 R HA -0.022 4.318 4.340 -0.000 0.000 0.233 102 R C 0.258 176.444 176.300 -0.189 0.000 1.202 102 R CA -0.115 55.914 56.100 -0.119 0.000 1.205 102 R CB -0.309 29.956 30.300 -0.059 0.000 1.153 102 R HN 0.268 nan 8.270 nan 0.000 0.512 103 Y N 0.665 120.794 120.300 -0.284 0.000 2.551 103 Y HA -0.283 4.267 4.550 -0.000 0.000 0.253 103 Y C 1.946 177.747 175.900 -0.165 0.000 1.206 103 Y CA 1.309 59.252 58.100 -0.263 0.000 1.646 103 Y CB -1.040 37.159 38.460 -0.436 0.000 0.964 103 Y HN 0.484 nan 8.280 nan 0.000 0.652 104 G N 0.045 108.814 108.800 -0.051 0.000 2.179 104 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.257 104 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.257 104 G C -0.052 174.808 174.900 -0.065 0.000 1.010 104 G CA 0.546 45.605 45.100 -0.068 0.000 0.736 104 G HN 0.615 nan 8.290 nan 0.000 0.513 105 E N -1.469 118.715 120.200 -0.025 0.000 2.412 105 E HA 0.591 4.941 4.350 -0.000 0.000 0.279 105 E C -0.961 175.656 176.600 0.029 0.000 0.984 105 E CA -1.435 54.959 56.400 -0.010 0.000 0.788 105 E CB 0.976 30.749 29.700 0.122 0.000 1.277 105 E HN 0.097 nan 8.360 nan 0.000 0.455 106 Y N 1.160 121.515 120.300 0.091 0.000 2.397 106 Y HA 0.211 4.761 4.550 -0.000 0.000 0.335 106 Y C -1.688 174.103 175.900 -0.181 0.000 1.213 106 Y CA -1.429 56.663 58.100 -0.013 0.000 1.391 106 Y CB 0.279 38.707 38.460 -0.053 0.000 1.293 106 Y HN 0.333 nan 8.280 nan 0.000 0.557 107 P HA 0.083 nan 4.420 nan 0.000 0.272 107 P C -2.657 174.355 177.300 -0.481 0.000 1.223 107 P CA -1.422 61.008 63.100 -1.117 0.000 0.784 107 P CB 0.581 31.689 31.700 -0.987 0.000 0.923 108 P HA 0.049 nan 4.420 nan 0.000 0.274 108 P C 0.896 178.084 177.300 -0.186 0.000 1.231 108 P CA 0.005 62.983 63.100 -0.204 0.000 0.790 108 P CB 0.295 31.906 31.700 -0.147 0.000 0.951 109 T N 2.089 116.586 114.554 -0.096 0.000 2.620 109 T HA -0.249 4.101 4.350 -0.000 0.000 0.267 109 T C 1.665 176.235 174.700 -0.216 0.000 1.044 109 T CA 2.457 64.517 62.100 -0.067 0.000 1.161 109 T CB -0.658 68.272 68.868 0.104 0.000 0.862 109 T HN 0.614 nan 8.240 nan 0.000 0.438 110 K N 1.513 121.775 120.400 -0.230 0.000 2.103 110 K HA -0.047 4.273 4.320 -0.000 0.000 0.207 110 K C 2.319 178.670 176.600 -0.415 0.000 1.048 110 K CA 1.365 57.368 56.287 -0.472 0.000 0.930 110 K CB -0.662 31.726 32.500 -0.188 0.000 0.716 110 K HN 0.301 nan 8.250 nan 0.000 0.444 111 L N 0.557 121.618 121.223 -0.271 0.000 2.072 111 L HA -0.110 4.230 4.340 -0.000 0.000 0.205 111 L C 2.598 179.317 176.870 -0.251 0.000 1.079 111 L CA 0.427 55.131 54.840 -0.226 0.000 0.752 111 L CB -0.450 41.505 42.059 -0.174 0.000 0.906 111 L HN 0.178 nan 8.230 nan 0.000 0.436 112 L N -0.394 120.669 121.223 -0.267 0.000 2.093 112 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 112 L C 2.350 179.060 176.870 -0.267 0.000 1.085 112 L CA 1.546 56.255 54.840 -0.219 0.000 0.755 112 L CB -0.415 41.537 42.059 -0.178 0.000 0.904 112 L HN -0.100 nan 8.230 nan 0.000 0.435 113 V N -1.113 118.572 119.914 -0.381 0.000 2.407 113 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 113 V C 2.770 178.469 176.094 -0.658 0.000 1.055 113 V CA 1.833 63.823 62.300 -0.517 0.000 1.049 113 V CB -0.588 30.769 31.823 -0.776 0.000 0.662 113 V HN 0.623 nan 8.190 nan 0.000 0.455 114 S N -1.008 114.294 115.700 -0.662 0.000 2.382 114 S HA -0.188 4.282 4.470 -0.000 0.000 0.228 114 S C 1.993 176.440 174.600 -0.255 0.000 1.027 114 S CA 1.367 59.253 58.200 -0.523 0.000 0.991 114 S CB -0.189 62.837 63.200 -0.290 0.000 0.823 114 S HN 0.622 nan 8.310 nan 0.000 0.469 115 E N 0.732 120.808 120.200 -0.207 0.000 2.047 115 E HA -0.054 4.296 4.350 -0.000 0.000 0.191 115 E C 2.320 178.845 176.600 -0.126 0.000 0.987 115 E CA 1.067 57.395 56.400 -0.119 0.000 0.799 115 E CB -0.786 28.860 29.700 -0.090 0.000 0.752 115 E HN 0.418 nan 8.360 nan 0.000 0.449 116 V N 2.007 121.819 119.914 -0.170 0.000 2.287 116 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 116 V C 2.526 178.530 176.094 -0.149 0.000 1.053 116 V CA 1.986 64.185 62.300 -0.169 0.000 1.027 116 V CB -1.045 30.671 31.823 -0.179 0.000 0.646 116 V HN 0.253 nan 8.190 nan 0.000 0.447 117 A N -0.320 122.405 122.820 -0.158 0.000 1.948 117 A HA -0.316 4.004 4.320 -0.000 0.000 0.220 117 A C 2.368 179.947 177.584 -0.009 0.000 1.177 117 A CA 2.409 54.410 52.037 -0.061 0.000 0.636 117 A CB -0.544 18.447 19.000 -0.015 0.000 0.815 117 A HN 0.560 nan 8.150 nan 0.000 0.449 118 K N -0.537 119.849 120.400 -0.025 0.000 2.025 118 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 118 K C 1.808 178.419 176.600 0.018 0.000 1.049 118 K CA 1.421 57.713 56.287 0.008 0.000 0.933 118 K CB -0.245 32.255 32.500 -0.000 0.000 0.714 118 K HN 0.356 nan 8.250 nan 0.000 0.438 119 I N 1.489 122.052 120.570 -0.011 0.000 2.208 119 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 119 I C 2.346 178.522 176.117 0.098 0.000 1.097 119 I CA 1.601 62.911 61.300 0.016 0.000 1.363 119 I CB -0.890 37.067 38.000 -0.071 0.000 1.051 119 I HN 0.355 nan 8.210 nan 0.000 0.413 120 M N -0.568 119.049 119.600 0.029 0.000 2.200 120 M HA -0.187 4.293 4.480 -0.000 0.000 0.265 120 M C 2.240 178.640 176.300 0.167 0.000 1.066 120 M CA 1.354 56.743 55.300 0.148 0.000 1.127 120 M CB -0.509 32.110 32.600 0.032 0.000 1.379 120 M HN 0.206 nan 8.290 nan 0.000 0.420 121 Q N 1.319 121.175 119.800 0.095 0.000 2.124 121 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 121 Q C 1.428 177.470 176.000 0.070 0.000 0.977 121 Q CA 1.765 57.612 55.803 0.074 0.000 0.850 121 Q CB -0.123 28.650 28.738 0.058 0.000 0.901 121 Q HN 0.595 nan 8.270 nan 0.000 0.429 122 E N -0.216 120.033 120.200 0.081 0.000 2.153 122 E HA -0.103 4.247 4.350 -0.000 0.000 0.194 122 E C 1.515 178.150 176.600 0.058 0.000 0.988 122 E CA 0.846 57.286 56.400 0.066 0.000 0.811 122 E CB -0.057 29.683 29.700 0.067 0.000 0.746 122 E HN 0.398 nan 8.360 nan 0.000 0.466 123 A N 0.382 123.259 122.820 0.095 0.000 2.235 123 A HA -0.008 4.312 4.320 -0.000 0.000 0.208 123 A C 1.846 179.422 177.584 -0.014 0.000 1.172 123 A CA 0.741 52.787 52.037 0.015 0.000 0.786 123 A CB -0.044 18.941 19.000 -0.025 0.000 0.804 123 A HN 0.061 nan 8.150 nan 0.000 0.479 124 T N -1.698 112.862 114.554 0.011 0.000 3.001 124 T HA 0.124 4.474 4.350 -0.000 0.000 0.251 124 T C 1.592 176.266 174.700 -0.044 0.000 1.040 124 T CA 0.977 63.064 62.100 -0.022 0.000 0.985 124 T CB 0.207 69.073 68.868 -0.003 0.000 1.011 124 T HN 0.657 nan 8.240 nan 0.000 0.509 125 Q N -0.412 119.378 119.800 -0.017 0.000 2.360 125 Q HA 0.299 4.639 4.340 -0.000 0.000 0.261 125 Q C 0.236 176.236 176.000 0.000 0.000 0.802 125 Q CA -0.016 55.780 55.803 -0.012 0.000 0.983 125 Q CB 0.744 29.487 28.738 0.008 0.000 1.211 125 Q HN 0.180 nan 8.270 nan 0.000 0.523 126 S N 0.685 116.387 115.700 0.005 0.000 2.569 126 S HA 0.297 4.767 4.470 -0.000 0.000 0.274 126 S C 0.343 174.946 174.600 0.005 0.000 1.353 126 S CA 0.209 58.415 58.200 0.009 0.000 1.023 126 S CB 0.771 63.977 63.200 0.009 0.000 0.876 126 S HN 0.436 nan 8.310 nan 0.000 0.540 127 G N -0.274 108.537 108.800 0.019 0.000 2.483 127 G HA2 0.446 4.406 3.960 -0.000 0.000 0.248 127 G HA3 0.446 4.406 3.960 -0.000 0.000 0.248 127 G C 1.012 175.931 174.900 0.031 0.000 1.248 127 G CA -0.100 45.021 45.100 0.035 0.000 0.838 127 G HN 1.453 nan 8.290 nan 0.000 0.566 128 G N -0.806 108.023 108.800 0.048 0.000 2.168 128 G HA2 0.030 3.990 3.960 -0.000 0.000 0.257 128 G HA3 0.030 3.990 3.960 -0.000 0.000 0.257 128 G C 0.350 175.181 174.900 -0.115 0.000 0.997 128 G CA 1.101 46.194 45.100 -0.012 0.000 0.708 128 G HN 2.045 nan 8.290 nan 0.000 0.520 129 V N -3.472 116.383 119.914 -0.098 0.000 3.141 129 V HA 1.001 5.121 4.120 -0.000 0.000 0.312 129 V C -0.059 175.954 176.094 -0.136 0.000 1.157 129 V CA -0.915 61.303 62.300 -0.138 0.000 1.041 129 V CB 1.799 33.537 31.823 -0.141 0.000 1.071 129 V HN 0.952 nan 8.190 nan 0.000 0.441 130 R N 0.619 121.017 120.500 -0.170 0.000 2.778 130 R HA 0.823 5.163 4.340 -0.000 0.000 0.277 130 R C -2.966 173.222 176.300 -0.187 0.000 0.977 130 R CA -1.869 54.146 56.100 -0.142 0.000 0.950 130 R CB 1.399 31.628 30.300 -0.120 0.000 1.165 130 R HN 0.500 nan 8.270 nan 0.000 0.474 131 P HA 0.030 nan 4.420 nan 0.000 0.271 131 P C -0.976 176.269 177.300 -0.092 0.000 1.233 131 P CA -0.143 62.918 63.100 -0.065 0.000 0.789 131 P CB 0.294 31.998 31.700 0.008 0.000 0.951 132 F N -0.016 119.944 119.950 0.017 0.000 2.484 132 F HA 0.289 4.816 4.527 -0.000 0.000 0.360 132 F C 1.792 177.621 175.800 0.049 0.000 1.101 132 F CA 0.457 58.474 58.000 0.028 0.000 1.251 132 F CB 0.093 39.111 39.000 0.030 0.000 1.132 132 F HN 0.274 nan 8.300 nan 0.000 0.570 133 G N 3.010 111.939 108.800 0.214 0.000 3.581 133 G HA2 0.436 4.396 3.960 -0.000 0.000 0.255 133 G HA3 0.436 4.396 3.960 -0.000 0.000 0.255 133 G C -0.673 174.348 174.900 0.201 0.000 1.121 133 G CA 0.024 45.227 45.100 0.171 0.000 1.739 133 G HN 0.595 nan 8.290 nan 0.000 0.646 134 V N -3.699 116.351 119.914 0.227 0.000 3.188 134 V HA 0.891 5.011 4.120 -0.000 0.000 0.305 134 V C -0.669 175.543 176.094 0.196 0.000 1.232 134 V CA -1.050 61.388 62.300 0.230 0.000 1.043 134 V CB 1.964 33.939 31.823 0.253 0.000 1.068 134 V HN -0.004 nan 8.190 nan 0.000 0.439 135 S N 2.044 117.861 115.700 0.196 0.000 2.557 135 S HA 0.838 5.308 4.470 -0.000 0.000 0.291 135 S C -0.711 173.997 174.600 0.181 0.000 1.116 135 S CA -0.612 57.690 58.200 0.170 0.000 0.992 135 S CB 1.235 64.524 63.200 0.148 0.000 1.028 135 S HN 0.757 nan 8.310 nan 0.000 0.484 136 L N 2.996 124.325 121.223 0.177 0.000 2.322 136 L HA 0.681 5.021 4.340 -0.000 0.000 0.269 136 L C -0.912 176.064 176.870 0.175 0.000 1.012 136 L CA -0.926 54.029 54.840 0.192 0.000 0.815 136 L CB 1.021 43.194 42.059 0.190 0.000 1.295 136 L HN 0.349 nan 8.230 nan 0.000 0.438 137 L N 3.076 124.399 121.223 0.166 0.000 2.372 137 L HA 0.561 4.901 4.340 -0.000 0.000 0.274 137 L C -0.897 176.086 176.870 0.187 0.000 0.988 137 L CA -0.275 54.662 54.840 0.162 0.000 0.833 137 L CB 2.121 44.233 42.059 0.088 0.000 1.236 137 L HN 0.476 nan 8.230 nan 0.000 0.410 138 I N 2.981 123.684 120.570 0.221 0.000 2.406 138 I HA 0.614 4.784 4.170 -0.000 0.000 0.290 138 I C -0.020 176.246 176.117 0.248 0.000 0.999 138 I CA -0.414 61.013 61.300 0.212 0.000 1.124 138 I CB 2.069 40.164 38.000 0.160 0.000 1.289 138 I HN 0.601 nan 8.210 nan 0.000 0.441 139 A N 4.600 127.558 122.820 0.230 0.000 2.342 139 A HA 0.973 5.293 4.320 -0.000 0.000 0.323 139 A C -0.181 177.558 177.584 0.258 0.000 1.125 139 A CA -0.413 51.770 52.037 0.243 0.000 0.785 139 A CB 1.556 20.683 19.000 0.212 0.000 1.221 139 A HN 0.867 nan 8.150 nan 0.000 0.463 140 G N 0.320 109.286 108.800 0.276 0.000 2.606 140 G HA2 0.585 4.545 3.960 -0.000 0.000 0.300 140 G HA3 0.585 4.545 3.960 -0.000 0.000 0.300 140 G C -1.742 173.322 174.900 0.273 0.000 1.360 140 G CA -0.390 44.862 45.100 0.253 0.000 0.783 140 G HN 1.085 nan 8.290 nan 0.000 0.484 141 H N -0.022 119.079 119.070 0.051 0.000 2.974 141 H HA 0.606 5.162 4.556 -0.000 0.000 0.366 141 H C -1.815 173.452 175.328 -0.101 0.000 1.155 141 H CA -0.242 55.723 56.048 -0.139 0.000 1.186 141 H CB 2.672 32.204 29.762 -0.384 0.000 1.799 141 H HN 0.778 nan 8.280 nan 0.000 0.541 142 D N 1.569 121.478 120.400 -0.817 0.000 2.736 142 D HA 0.087 4.727 4.640 -0.000 0.000 0.223 142 D C 0.687 176.659 176.300 -0.546 0.000 1.231 142 D CA -0.759 52.985 54.000 -0.426 0.000 0.818 142 D CB 1.502 42.210 40.800 -0.152 0.000 1.587 142 D HN 0.524 nan 8.370 nan 0.000 0.463 143 E N 0.307 120.399 120.200 -0.181 0.000 2.086 143 E HA -0.233 4.117 4.350 -0.000 0.000 0.200 143 E C 0.560 177.029 176.600 -0.218 0.000 1.012 143 E CA 1.502 57.815 56.400 -0.146 0.000 0.812 143 E CB -0.074 29.608 29.700 -0.030 0.000 0.743 143 E HN 0.560 nan 8.360 nan 0.000 0.453 144 F N -0.237 119.635 119.950 -0.129 0.000 2.765 144 F HA 0.163 4.690 4.527 -0.000 0.000 0.302 144 F C 1.522 177.269 175.800 -0.088 0.000 1.111 144 F CA 0.230 58.179 58.000 -0.085 0.000 1.359 144 F CB 0.340 39.307 39.000 -0.055 0.000 1.097 144 F HN 0.023 nan 8.300 nan 0.000 0.577 145 N N -0.875 117.822 118.700 -0.005 0.000 2.145 145 N HA 0.206 4.946 4.740 -0.000 0.000 0.219 145 N C 1.303 176.763 175.510 -0.085 0.000 1.266 145 N CA 0.839 53.881 53.050 -0.013 0.000 0.902 145 N CB 1.138 39.636 38.487 0.018 0.000 1.078 145 N HN 0.279 nan 8.380 nan 0.000 0.513 146 G N 1.724 110.360 108.800 -0.273 0.000 2.547 146 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.271 146 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.271 146 G C -0.352 174.360 174.900 -0.313 0.000 1.209 146 G CA -0.170 44.745 45.100 -0.309 0.000 0.959 146 G HN 0.152 nan 8.290 nan 0.000 0.563 147 F N -0.399 119.662 119.950 0.185 0.000 2.362 147 F HA 0.801 5.328 4.527 0.000 0.000 0.311 147 F C 0.653 176.525 175.800 0.120 0.000 1.161 147 F CA -0.068 58.046 58.000 0.191 0.000 1.085 147 F CB 1.426 40.540 39.000 0.190 0.000 1.311 147 F HN 0.606 nan 8.300 nan 0.000 0.524 148 L N 1.196 122.405 121.223 -0.025 0.000 2.666 148 L HA 0.458 4.798 4.340 -0.000 0.000 0.259 148 L C -2.188 174.644 176.870 -0.063 0.000 0.919 148 L CA -0.576 54.305 54.840 0.067 0.000 0.927 148 L CB 1.160 43.279 42.059 0.101 0.000 1.423 148 L HN 0.505 nan 8.230 nan 0.000 0.426 149 Y N 2.303 122.751 120.300 0.247 0.000 2.545 149 Y HA 0.671 5.221 4.550 -0.000 0.000 0.348 149 Y C -0.452 175.649 175.900 0.335 0.000 1.002 149 Y CA -0.428 57.851 58.100 0.299 0.000 1.039 149 Y CB 2.247 40.812 38.460 0.173 0.000 1.271 149 Y HN 0.622 nan 8.280 nan 0.000 0.467 150 Q N 1.797 121.978 119.800 0.635 0.000 2.337 150 Q HA 0.763 5.103 4.340 -0.000 0.000 0.266 150 Q C -2.038 174.152 176.000 0.316 0.000 1.023 150 Q CA -0.853 55.256 55.803 0.510 0.000 0.829 150 Q CB 1.889 31.104 28.738 0.795 0.000 1.306 150 Q HN 0.597 nan 8.270 nan 0.000 0.449 151 V N 3.411 123.449 119.914 0.208 0.000 2.483 151 V HA 0.365 4.485 4.120 -0.000 0.000 0.297 151 V C -0.772 175.393 176.094 0.119 0.000 1.027 151 V CA -0.889 61.470 62.300 0.099 0.000 0.855 151 V CB 1.733 33.587 31.823 0.051 0.000 0.995 151 V HN 0.799 nan 8.190 nan 0.000 0.424 152 D N 4.935 125.393 120.400 0.095 0.000 2.385 152 D HA 0.431 5.071 4.640 -0.000 0.000 0.254 152 D C -1.677 174.694 176.300 0.118 0.000 1.053 152 D CA -1.954 52.133 54.000 0.145 0.000 0.992 152 D CB 1.714 42.638 40.800 0.206 0.000 1.145 152 D HN 0.166 nan 8.370 nan 0.000 0.523 153 P HA -0.171 nan 4.420 nan 0.000 0.218 153 P C 1.124 178.491 177.300 0.112 0.000 1.146 153 P CA 1.568 64.752 63.100 0.140 0.000 0.820 153 P CB 0.165 31.943 31.700 0.131 0.000 0.778 154 S N -2.386 113.366 115.700 0.087 0.000 2.453 154 S HA 0.116 4.586 4.470 -0.000 0.000 0.231 154 S C 1.762 176.398 174.600 0.060 0.000 1.005 154 S CA 1.018 59.254 58.200 0.061 0.000 0.949 154 S CB -1.004 62.230 63.200 0.057 0.000 0.774 154 S HN 0.289 nan 8.310 nan 0.000 0.510 155 G N 0.127 108.964 108.800 0.062 0.000 2.201 155 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.212 155 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.212 155 G C 0.113 175.048 174.900 0.059 0.000 0.994 155 G CA -0.029 45.109 45.100 0.062 0.000 0.644 155 G HN 0.606 nan 8.290 nan 0.000 0.508 156 S N 0.445 116.132 115.700 -0.022 0.000 2.576 156 S HA 0.631 5.101 4.470 -0.000 0.000 0.276 156 S C -0.246 174.107 174.600 -0.412 0.000 1.339 156 S CA 0.518 58.593 58.200 -0.209 0.000 1.039 156 S CB 0.486 63.590 63.200 -0.160 0.000 0.902 156 S HN 1.080 nan 8.310 nan 0.000 0.516 157 Y N -0.179 119.704 120.300 -0.696 0.000 2.562 157 Y HA 0.825 5.375 4.550 -0.000 0.000 0.345 157 Y C -1.459 173.983 175.900 -0.763 0.000 1.045 157 Y CA -1.900 55.749 58.100 -0.752 0.000 1.028 157 Y CB 0.849 39.149 38.460 -0.267 0.000 1.297 157 Y HN 0.468 nan 8.280 nan 0.000 0.463 158 F N 0.674 120.803 119.950 0.298 0.000 2.608 158 F HA 0.729 5.256 4.527 -0.000 0.000 0.309 158 F C -3.077 172.721 175.800 -0.003 0.000 1.103 158 F CA -3.096 54.928 58.000 0.041 0.000 0.954 158 F CB 1.747 40.596 39.000 -0.253 0.000 1.267 158 F HN 0.282 nan 8.300 nan 0.000 0.444 159 P HA 0.245 nan 4.420 nan 0.000 0.279 159 P C -1.530 175.516 177.300 -0.423 0.000 1.239 159 P CA -0.016 62.829 63.100 -0.425 0.000 0.789 159 P CB 1.171 32.617 31.700 -0.422 0.000 0.933 160 W N 1.513 122.689 121.300 -0.206 0.000 2.962 160 W HA 0.424 5.084 4.660 -0.000 0.000 0.341 160 W C 1.367 177.735 176.519 -0.252 0.000 1.155 160 W CA -0.518 56.715 57.345 -0.186 0.000 1.165 160 W CB 1.898 31.283 29.460 -0.124 0.000 1.435 160 W HN 0.265 nan 8.180 nan 0.000 0.546 161 K N 1.284 121.628 120.400 -0.093 0.000 2.202 161 K HA 0.497 4.817 4.320 -0.000 0.000 0.201 161 K C 0.199 176.561 176.600 -0.396 0.000 1.051 161 K CA 0.673 56.702 56.287 -0.429 0.000 0.977 161 K CB 0.527 32.294 32.500 -1.221 0.000 0.792 161 K HN 0.328 nan 8.250 nan 0.000 0.469 162 A N 0.284 122.923 122.820 -0.301 0.000 2.582 162 A HA 0.548 4.868 4.320 -0.000 0.000 0.297 162 A C -0.945 176.470 177.584 -0.282 0.000 1.059 162 A CA -0.536 51.362 52.037 -0.232 0.000 0.705 162 A CB 1.824 20.663 19.000 -0.269 0.000 1.279 162 A HN -0.053 nan 8.150 nan 0.000 0.404 163 T N -0.746 113.586 114.554 -0.370 0.000 2.700 163 T HA 0.828 5.178 4.350 -0.000 0.000 0.307 163 T C -1.532 172.924 174.700 -0.406 0.000 1.580 163 T CA 0.472 62.195 62.100 -0.629 0.000 0.992 163 T CB 1.322 69.286 68.868 -1.507 0.000 1.577 163 T HN 2.490 nan 8.240 nan 0.000 0.496 164 A N 1.349 123.934 122.820 -0.392 0.000 2.539 164 A HA 0.924 5.244 4.320 -0.000 0.000 0.296 164 A C -1.174 176.284 177.584 -0.210 0.000 1.073 164 A CA -0.782 51.117 52.037 -0.229 0.000 0.700 164 A CB 1.090 20.003 19.000 -0.146 0.000 1.296 164 A HN 1.204 nan 8.150 nan 0.000 0.405 165 I N -1.694 118.793 120.570 -0.138 0.000 2.969 165 I HA 0.939 5.109 4.170 -0.000 0.000 0.307 165 I C 0.372 176.442 176.117 -0.077 0.000 1.149 165 I CA -0.360 60.885 61.300 -0.091 0.000 1.008 165 I CB 1.995 39.963 38.000 -0.054 0.000 1.232 165 I HN 2.008 nan 8.210 nan 0.000 0.435 166 G N 2.580 111.351 108.800 -0.049 0.000 2.587 166 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.212 166 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.212 166 G C 0.188 175.063 174.900 -0.041 0.000 1.327 166 G CA 0.182 45.253 45.100 -0.048 0.000 0.898 166 G HN 1.056 nan 8.290 nan 0.000 0.551 167 K N -0.366 120.009 120.400 -0.041 0.000 1.987 167 K HA -0.222 4.098 4.320 -0.000 0.000 0.232 167 K C 2.140 178.718 176.600 -0.036 0.000 1.034 167 K CA 2.588 58.854 56.287 -0.035 0.000 1.013 167 K CB -0.825 31.652 32.500 -0.040 0.000 0.736 167 K HN 1.143 nan 8.250 nan 0.000 0.446 168 G N -0.334 108.439 108.800 -0.045 0.000 3.782 168 G HA2 0.090 4.050 3.960 -0.000 0.000 0.288 168 G HA3 0.090 4.050 3.960 -0.000 0.000 0.288 168 G C 0.868 175.740 174.900 -0.047 0.000 1.300 168 G CA 0.326 45.399 45.100 -0.045 0.000 1.261 168 G HN 0.410 nan 8.290 nan 0.000 0.591 169 S N -0.464 115.205 115.700 -0.050 0.000 2.368 169 S HA -0.160 4.310 4.470 -0.000 0.000 0.225 169 S C 2.283 176.848 174.600 -0.058 0.000 1.030 169 S CA 1.327 59.488 58.200 -0.065 0.000 0.999 169 S CB -0.383 62.775 63.200 -0.072 0.000 0.844 169 S HN 0.116 nan 8.310 nan 0.000 0.459 170 V N 3.001 122.891 119.914 -0.039 0.000 2.255 170 V HA -0.166 3.954 4.120 -0.000 0.000 0.247 170 V C 3.193 179.277 176.094 -0.017 0.000 1.051 170 V CA 1.848 64.132 62.300 -0.027 0.000 1.018 170 V CB -1.736 30.077 31.823 -0.016 0.000 0.641 170 V HN 0.682 nan 8.190 nan 0.000 0.445 171 A N 0.124 122.935 122.820 -0.016 0.000 1.858 171 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 171 A C 2.453 180.052 177.584 0.025 0.000 1.190 171 A CA 2.184 54.218 52.037 -0.004 0.000 0.617 171 A CB -0.984 18.000 19.000 -0.028 0.000 0.827 171 A HN 0.599 nan 8.150 nan 0.000 0.443 172 A N -0.254 122.571 122.820 0.008 0.000 1.908 172 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 172 A C 2.127 179.733 177.584 0.036 0.000 1.181 172 A CA 1.883 53.945 52.037 0.042 0.000 0.627 172 A CB -0.457 18.539 19.000 -0.006 0.000 0.818 172 A HN 0.532 nan 8.150 nan 0.000 0.445 173 K N -1.081 119.302 120.400 -0.029 0.000 2.057 173 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 173 K C 2.128 178.720 176.600 -0.013 0.000 1.049 173 K CA 1.698 57.944 56.287 -0.069 0.000 0.931 173 K CB -0.449 31.985 32.500 -0.110 0.000 0.714 173 K HN 0.478 nan 8.250 nan 0.000 0.440 174 T N 1.160 115.729 114.554 0.026 0.000 2.746 174 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 174 T C 1.442 176.204 174.700 0.103 0.000 1.039 174 T CA 1.164 63.297 62.100 0.053 0.000 1.142 174 T CB -0.305 68.597 68.868 0.056 0.000 0.866 174 T HN 0.167 nan 8.240 nan 0.000 0.444 175 F N 1.529 121.464 119.950 -0.025 0.000 2.216 175 F HA 0.073 4.600 4.527 -0.000 0.000 0.300 175 F C 1.826 177.628 175.800 0.004 0.000 1.085 175 F CA 0.727 58.717 58.000 -0.017 0.000 1.326 175 F CB -0.533 38.446 39.000 -0.035 0.000 1.027 175 F HN 0.084 nan 8.300 nan 0.000 0.497 176 L N -0.188 120.966 121.223 -0.115 0.000 2.093 176 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 176 L C 2.284 179.104 176.870 -0.083 0.000 1.085 176 L CA 1.343 56.082 54.840 -0.168 0.000 0.755 176 L CB -0.687 41.321 42.059 -0.085 0.000 0.904 176 L HN 0.129 nan 8.230 nan 0.000 0.435 177 E N 0.208 120.385 120.200 -0.038 0.000 2.204 177 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 177 E C 2.060 178.673 176.600 0.020 0.000 0.990 177 E CA 0.969 57.381 56.400 0.019 0.000 0.821 177 E CB 0.045 29.758 29.700 0.022 0.000 0.750 177 E HN 0.472 nan 8.360 nan 0.000 0.477 178 K N 0.258 120.626 120.400 -0.052 0.000 2.076 178 K HA 0.007 4.327 4.320 -0.000 0.000 0.204 178 K C 2.007 178.547 176.600 -0.100 0.000 1.051 178 K CA 0.649 56.901 56.287 -0.058 0.000 0.949 178 K CB 0.192 32.665 32.500 -0.045 0.000 0.726 178 K HN -0.047 nan 8.250 nan 0.000 0.443 179 R N -0.520 119.846 120.500 -0.223 0.000 2.246 179 R HA 0.013 4.353 4.340 -0.000 0.000 0.199 179 R C 0.375 176.631 176.300 -0.074 0.000 0.984 179 R CA 0.141 56.120 56.100 -0.200 0.000 1.015 179 R CB -0.330 29.732 30.300 -0.398 0.000 0.930 179 R HN 0.172 nan 8.270 nan 0.000 0.475 180 W N 3.542 124.755 121.300 -0.145 0.000 2.261 180 W HA 0.141 4.801 4.660 -0.000 0.000 0.323 180 W C -0.116 176.372 176.519 -0.053 0.000 1.243 180 W CA 0.059 57.353 57.345 -0.086 0.000 1.210 180 W CB 0.597 30.017 29.460 -0.067 0.000 1.149 180 W HN 0.165 nan 8.180 nan 0.000 0.562 181 N N 1.479 119.502 118.700 -1.129 0.000 2.708 181 N HA 0.199 4.939 4.740 -0.000 0.000 0.257 181 N C -0.711 173.816 175.510 -1.638 0.000 1.373 181 N CA -0.732 51.714 53.050 -1.007 0.000 0.843 181 N CB 1.191 39.401 38.487 -0.462 0.000 1.503 181 N HN 0.305 nan 8.380 nan 0.000 0.504 182 D N -1.137 118.691 120.400 -0.954 0.000 2.323 182 D HA 0.012 4.652 4.640 -0.000 0.000 0.239 182 D C -0.227 175.882 176.300 -0.318 0.000 1.129 182 D CA 0.352 54.016 54.000 -0.560 0.000 0.865 182 D CB -0.146 40.582 40.800 -0.119 0.000 0.913 182 D HN 0.754 nan 8.370 nan 0.000 0.517 183 E N -0.213 119.771 120.200 -0.360 0.000 2.714 183 E HA 0.197 4.547 4.350 -0.000 0.000 0.219 183 E C 0.067 176.540 176.600 -0.211 0.000 0.979 183 E CA -0.379 55.893 56.400 -0.213 0.000 1.092 183 E CB 0.817 30.420 29.700 -0.162 0.000 1.049 183 E HN 0.267 nan 8.360 nan 0.000 0.487 184 L N 2.052 123.099 121.223 -0.293 0.000 2.453 184 L HA 0.084 4.424 4.340 -0.000 0.000 0.272 184 L C 0.820 177.606 176.870 -0.140 0.000 1.182 184 L CA 0.399 55.105 54.840 -0.223 0.000 0.858 184 L CB 0.347 42.240 42.059 -0.277 0.000 1.120 184 L HN 0.109 nan 8.230 nan 0.000 0.474 185 E N 1.854 121.990 120.200 -0.107 0.000 2.250 185 E HA 0.062 4.412 4.350 -0.000 0.000 0.269 185 E C 0.564 177.112 176.600 -0.086 0.000 1.018 185 E CA -0.644 55.701 56.400 -0.090 0.000 0.873 185 E CB 1.673 31.329 29.700 -0.074 0.000 1.134 185 E HN 0.455 nan 8.360 nan 0.000 0.403 186 L N 3.093 124.256 121.223 -0.101 0.000 2.013 186 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 186 L C 1.909 178.746 176.870 -0.055 0.000 1.073 186 L CA 1.957 56.737 54.840 -0.100 0.000 0.753 186 L CB -0.431 41.552 42.059 -0.127 0.000 0.890 186 L HN 0.550 nan 8.230 nan 0.000 0.432 187 E N -0.139 120.033 120.200 -0.046 0.000 2.118 187 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 187 E C 1.912 178.520 176.600 0.012 0.000 0.992 187 E CA 1.406 57.794 56.400 -0.021 0.000 0.804 187 E CB -0.364 29.317 29.700 -0.032 0.000 0.741 187 E HN 0.614 nan 8.360 nan 0.000 0.458 188 D N 0.440 120.837 120.400 -0.005 0.000 2.097 188 D HA -0.112 4.528 4.640 -0.000 0.000 0.195 188 D C 1.863 178.199 176.300 0.059 0.000 0.989 188 D CA 1.490 55.505 54.000 0.025 0.000 0.827 188 D CB -0.337 40.444 40.800 -0.032 0.000 0.966 188 D HN 0.161 nan 8.370 nan 0.000 0.456 189 A N 0.852 123.682 122.820 0.017 0.000 1.902 189 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 189 A C 2.397 180.006 177.584 0.043 0.000 1.181 189 A CA 0.978 53.034 52.037 0.032 0.000 0.623 189 A CB -0.756 18.256 19.000 0.020 0.000 0.818 189 A HN 0.202 nan 8.150 nan 0.000 0.443 190 I N -1.342 119.251 120.570 0.038 0.000 2.179 190 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 190 I C 2.545 178.709 176.117 0.080 0.000 1.088 190 I CA 1.916 63.240 61.300 0.040 0.000 1.357 190 I CB -0.577 37.437 38.000 0.024 0.000 1.051 190 I HN 0.578 nan 8.210 nan 0.000 0.409 191 H N 1.652 120.732 119.070 0.017 0.000 2.290 191 H HA -0.155 4.401 4.556 -0.000 0.000 0.298 191 H C 2.159 177.529 175.328 0.070 0.000 1.087 191 H CA 1.978 58.049 56.048 0.039 0.000 1.291 191 H CB -0.147 29.628 29.762 0.021 0.000 1.369 191 H HN 0.173 nan 8.280 nan 0.000 0.492 192 I N 0.390 120.939 120.570 -0.035 0.000 2.264 192 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 192 I C 2.677 178.792 176.117 -0.003 0.000 1.111 192 I CA 1.149 62.408 61.300 -0.069 0.000 1.382 192 I CB -1.055 36.928 38.000 -0.028 0.000 1.060 192 I HN 0.451 nan 8.210 nan 0.000 0.418 193 A N 1.366 124.198 122.820 0.021 0.000 1.902 193 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 193 A C 2.357 179.987 177.584 0.077 0.000 1.181 193 A CA 1.340 53.405 52.037 0.047 0.000 0.623 193 A CB -0.807 18.215 19.000 0.036 0.000 0.818 193 A HN 0.378 nan 8.150 nan 0.000 0.443 194 L N -0.688 120.577 121.223 0.070 0.000 2.083 194 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 194 L C 2.584 179.550 176.870 0.160 0.000 1.083 194 L CA 0.969 55.908 54.840 0.165 0.000 0.752 194 L CB -0.488 41.649 42.059 0.130 0.000 0.899 194 L HN 0.390 nan 8.230 nan 0.000 0.433 195 L N -0.920 120.314 121.223 0.018 0.000 2.027 195 L HA -0.192 4.148 4.340 -0.000 0.000 0.206 195 L C 2.632 179.506 176.870 0.007 0.000 1.074 195 L CA 1.607 56.444 54.840 -0.005 0.000 0.745 195 L CB -0.905 41.192 42.059 0.062 0.000 0.898 195 L HN 0.264 nan 8.230 nan 0.000 0.433 196 T N 0.196 114.863 114.554 0.188 0.000 2.759 196 T HA -0.204 4.146 4.350 -0.000 0.000 0.269 196 T C 1.808 176.512 174.700 0.007 0.000 1.042 196 T CA 1.198 63.410 62.100 0.186 0.000 1.140 196 T CB -0.247 68.763 68.868 0.236 0.000 0.864 196 T HN 0.068 nan 8.240 nan 0.000 0.455 197 L N 1.052 122.295 121.223 0.034 0.000 2.217 197 L HA 0.154 4.494 4.340 -0.000 0.000 0.211 197 L C 2.306 179.061 176.870 -0.191 0.000 1.107 197 L CA 1.512 56.374 54.840 0.037 0.000 0.783 197 L CB -0.483 41.713 42.059 0.228 0.000 0.919 197 L HN 0.097 nan 8.230 nan 0.000 0.442 198 K N -0.707 119.399 120.400 -0.490 0.000 2.097 198 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 198 K C 1.705 177.980 176.600 -0.542 0.000 1.049 198 K CA 1.190 56.869 56.287 -1.013 0.000 0.933 198 K CB 0.124 32.086 32.500 -0.896 0.000 0.717 198 K HN 0.254 nan 8.250 nan 0.000 0.442 199 E N 0.758 120.739 120.200 -0.365 0.000 2.204 199 E HA -0.047 4.303 4.350 -0.000 0.000 0.195 199 E C 0.750 177.228 176.600 -0.202 0.000 0.990 199 E CA 0.472 56.705 56.400 -0.279 0.000 0.821 199 E CB -0.014 29.519 29.700 -0.278 0.000 0.750 199 E HN 0.175 nan 8.360 nan 0.000 0.477 203 E N 2.477 122.655 120.200 -0.036 0.000 2.021 203 E HA 0.181 4.531 4.350 -0.000 0.000 0.189 203 E C 1.578 178.168 176.600 -0.016 0.000 0.980 203 E CA 1.478 57.857 56.400 -0.035 0.000 0.803 203 E CB -0.024 29.662 29.700 -0.024 0.000 0.766 203 E HN 0.856 nan 8.360 nan 0.000 0.449 204 G N 0.537 109.343 108.800 0.010 0.000 2.928 204 G HA2 0.062 4.022 3.960 -0.000 0.000 0.163 204 G HA3 0.062 4.022 3.960 -0.000 0.000 0.163 204 G C -0.158 174.778 174.900 0.059 0.000 1.573 204 G CA -0.539 44.576 45.100 0.025 0.000 1.084 204 G HN -0.052 nan 8.290 nan 0.000 0.569 205 E N -0.273 119.965 120.200 0.064 0.000 2.481 205 E HA 0.067 4.417 4.350 -0.000 0.000 0.263 205 E C -1.417 175.286 176.600 0.172 0.000 0.992 205 E CA 0.337 56.790 56.400 0.089 0.000 0.938 205 E CB 1.030 30.759 29.700 0.048 0.000 0.933 205 E HN 0.169 nan 8.360 nan 0.000 0.453 206 F N 4.671 124.611 119.950 -0.017 0.000 2.676 206 F HA 0.216 4.743 4.527 -0.000 0.000 0.371 206 F C -0.629 175.163 175.800 -0.013 0.000 1.141 206 F CA -0.660 57.329 58.000 -0.018 0.000 1.133 206 F CB 0.219 39.205 39.000 -0.024 0.000 1.376 206 F HN 0.424 nan 8.300 nan 0.000 0.491 207 N N 0.837 119.355 118.700 -0.304 0.000 3.243 207 N HA 0.413 5.153 4.740 -0.000 0.000 0.280 207 N C 0.619 175.964 175.510 -0.275 0.000 1.545 207 N CA -0.562 52.324 53.050 -0.275 0.000 0.854 207 N CB 0.443 38.864 38.487 -0.109 0.000 1.612 207 N HN 0.199 nan 8.380 nan 0.000 0.577 208 G N -1.582 107.107 108.800 -0.184 0.000 2.653 208 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.212 208 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.212 208 G C -0.252 174.589 174.900 -0.098 0.000 1.138 208 G CA 0.539 45.554 45.100 -0.141 0.000 0.782 208 G HN 0.640 nan 8.290 nan 0.000 0.535 209 D N 1.006 121.354 120.400 -0.086 0.000 2.491 209 D HA 0.142 4.782 4.640 -0.000 0.000 0.228 209 D C 0.763 177.036 176.300 -0.045 0.000 1.183 209 D CA -0.555 53.415 54.000 -0.050 0.000 0.827 209 D CB 0.644 41.424 40.800 -0.033 0.000 0.989 209 D HN -0.009 nan 8.370 nan 0.000 0.494 210 I N 1.723 122.223 120.570 -0.116 0.000 2.757 210 I HA -0.311 3.859 4.170 -0.000 0.000 0.143 210 I C 0.802 176.872 176.117 -0.078 0.000 0.887 210 I CA 1.191 62.418 61.300 -0.122 0.000 2.757 210 I CB -0.315 37.520 38.000 -0.275 0.000 0.579 210 I HN 0.237 nan 8.210 nan 0.000 0.352 211 E N 6.182 126.356 120.200 -0.044 0.000 2.191 211 E HA 0.709 5.059 4.350 -0.000 0.000 0.263 211 E C -1.314 175.274 176.600 -0.019 0.000 0.881 211 E CA -0.701 55.687 56.400 -0.020 0.000 0.757 211 E CB 1.630 31.336 29.700 0.010 0.000 1.147 211 E HN 0.517 nan 8.360 nan 0.000 0.414 212 L N 3.457 124.663 121.223 -0.029 0.000 2.455 212 L HA 0.884 5.224 4.340 -0.000 0.000 0.264 212 L C -1.740 175.088 176.870 -0.070 0.000 0.968 212 L CA -0.443 54.375 54.840 -0.038 0.000 0.827 212 L CB 1.795 43.826 42.059 -0.046 0.000 1.317 212 L HN 0.709 nan 8.230 nan 0.000 0.407 213 A N 4.780 127.542 122.820 -0.096 0.000 2.515 213 A HA 0.881 5.201 4.320 -0.000 0.000 0.296 213 A C -1.352 176.100 177.584 -0.220 0.000 1.094 213 A CA -0.573 51.320 52.037 -0.241 0.000 0.718 213 A CB 1.921 20.693 19.000 -0.380 0.000 1.307 213 A HN 0.670 nan 8.150 nan 0.000 0.408 214 I N -1.373 119.015 120.570 -0.304 0.000 3.042 214 I HA 0.667 4.837 4.170 -0.000 0.000 0.310 214 I C -1.548 174.469 176.117 -0.167 0.000 1.117 214 I CA -1.206 59.989 61.300 -0.176 0.000 1.003 214 I CB 1.749 39.673 38.000 -0.125 0.000 1.228 214 I HN 0.384 nan 8.210 nan 0.000 0.443 215 I N 3.067 123.632 120.570 -0.009 0.000 2.420 215 I HA 0.665 4.835 4.170 -0.000 0.000 0.282 215 I C 0.509 176.724 176.117 0.163 0.000 1.019 215 I CA 0.033 61.423 61.300 0.149 0.000 1.130 215 I CB 0.455 38.646 38.000 0.319 0.000 1.262 215 I HN 0.992 nan 8.210 nan 0.000 0.454 216 G N 5.644 114.524 108.800 0.133 0.000 3.310 216 G HA2 0.299 4.259 3.960 -0.000 0.000 0.174 216 G HA3 0.299 4.259 3.960 -0.000 0.000 0.174 216 G C -0.681 174.301 174.900 0.137 0.000 1.097 216 G CA -0.222 44.935 45.100 0.096 0.000 0.795 216 G HN 0.363 nan 8.290 nan 0.000 0.670 217 D N 0.836 121.269 120.400 0.055 0.000 2.362 217 D HA 0.462 5.102 4.640 -0.000 0.000 0.242 217 D C 1.069 177.379 176.300 0.016 0.000 1.132 217 D CA 1.360 55.377 54.000 0.029 0.000 0.907 217 D CB 0.679 41.488 40.800 0.015 0.000 1.195 217 D HN 0.951 nan 8.370 nan 0.000 0.429 218 G N 1.584 110.412 108.800 0.046 0.000 2.953 218 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.421 218 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.421 218 G C -2.508 172.420 174.900 0.048 0.000 1.531 218 G CA -0.908 44.219 45.100 0.046 0.000 0.971 218 G HN 0.461 nan 8.290 nan 0.000 0.558 219 P HA 0.277 nan 4.420 nan 0.000 0.275 219 P C 0.384 177.734 177.300 0.083 0.000 1.228 219 P CA -0.302 62.836 63.100 0.064 0.000 0.786 219 P CB 1.081 32.828 31.700 0.079 0.000 0.927 220 R N 0.936 121.497 120.500 0.102 0.000 2.280 220 R HA 0.169 4.509 4.340 -0.000 0.000 0.195 220 R C 0.727 177.115 176.300 0.147 0.000 0.935 220 R CA -0.012 56.149 56.100 0.102 0.000 1.033 220 R CB -0.099 30.253 30.300 0.086 0.000 0.964 220 R HN 0.452 nan 8.270 nan 0.000 0.489 221 F N 1.755 121.725 119.950 0.033 0.000 2.412 221 F HA 0.298 4.825 4.527 -0.000 0.000 0.348 221 F C -0.027 175.788 175.800 0.025 0.000 1.102 221 F CA -0.197 57.825 58.000 0.036 0.000 1.196 221 F CB 0.601 39.613 39.000 0.020 0.000 1.144 221 F HN -0.278 nan 8.300 nan 0.000 0.541 222 R N 5.734 125.837 120.500 -0.662 0.000 2.536 222 R HA 0.219 4.559 4.340 -0.000 0.000 0.269 222 R C -1.609 174.356 176.300 -0.558 0.000 1.113 222 R CA -0.911 54.956 56.100 -0.389 0.000 0.948 222 R CB 1.503 31.715 30.300 -0.147 0.000 1.237 222 R HN 0.758 nan 8.270 nan 0.000 0.441 223 K N 4.987 125.205 120.400 -0.303 0.000 2.234 223 K HA 0.314 4.634 4.320 -0.000 0.000 0.282 223 K C -0.289 176.250 176.600 -0.103 0.000 1.039 223 K CA -0.433 55.746 56.287 -0.180 0.000 0.928 223 K CB 0.763 33.279 32.500 0.026 0.000 1.039 223 K HN 0.497 nan 8.250 nan 0.000 0.470 224 L N 3.149 124.313 121.223 -0.098 0.000 2.436 224 L HA 0.144 4.484 4.340 -0.000 0.000 0.265 224 L C 0.985 177.829 176.870 -0.042 0.000 1.168 224 L CA -0.369 54.431 54.840 -0.068 0.000 0.815 224 L CB 1.007 43.025 42.059 -0.069 0.000 1.109 224 L HN 0.803 nan 8.230 nan 0.000 0.462 225 T N -1.920 112.614 114.554 -0.034 0.000 2.899 225 T HA 0.068 4.418 4.350 -0.000 0.000 0.284 225 T C 1.159 175.839 174.700 -0.034 0.000 1.004 225 T CA -0.265 61.821 62.100 -0.024 0.000 1.043 225 T CB 1.663 70.521 68.868 -0.017 0.000 1.013 225 T HN 0.618 nan 8.240 nan 0.000 0.518 226 S N 0.459 116.140 115.700 -0.031 0.000 2.372 226 S HA -0.257 4.213 4.470 -0.000 0.000 0.227 226 S C 2.049 176.623 174.600 -0.045 0.000 1.044 226 S CA 2.093 60.268 58.200 -0.043 0.000 1.050 226 S CB -0.753 62.427 63.200 -0.033 0.000 0.901 226 S HN 0.855 nan 8.310 nan 0.000 0.447 227 Q N 1.040 120.820 119.800 -0.032 0.000 2.050 227 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 227 Q C 1.900 177.882 176.000 -0.031 0.000 0.980 227 Q CA 2.239 58.025 55.803 -0.028 0.000 0.840 227 Q CB -0.545 28.181 28.738 -0.020 0.000 0.898 227 Q HN 0.728 nan 8.270 nan 0.000 0.424 228 E N -0.248 119.933 120.200 -0.031 0.000 2.160 228 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 228 E C 1.948 178.525 176.600 -0.038 0.000 0.991 228 E CA 1.277 57.657 56.400 -0.032 0.000 0.810 228 E CB -0.179 29.501 29.700 -0.034 0.000 0.742 228 E HN 0.468 nan 8.360 nan 0.000 0.466 229 I N 1.443 121.981 120.570 -0.053 0.000 2.163 229 I HA -0.225 3.945 4.170 -0.000 0.000 0.240 229 I C 1.964 178.040 176.117 -0.069 0.000 1.081 229 I CA 0.845 62.101 61.300 -0.072 0.000 1.353 229 I CB -0.659 37.275 38.000 -0.111 0.000 1.054 229 I HN 0.105 nan 8.210 nan 0.000 0.407 230 N N 1.370 120.030 118.700 -0.067 0.000 2.104 230 N HA -0.190 4.550 4.740 -0.000 0.000 0.190 230 N C 1.394 176.889 175.510 -0.025 0.000 1.024 230 N CA 1.484 54.503 53.050 -0.052 0.000 0.853 230 N CB -0.494 37.967 38.487 -0.044 0.000 1.008 230 N HN 0.372 nan 8.380 nan 0.000 0.424 231 D N 0.823 121.210 120.400 -0.021 0.000 2.158 231 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 231 D C 1.839 178.139 176.300 -0.000 0.000 0.995 231 D CA 0.947 54.941 54.000 -0.011 0.000 0.846 231 D CB -0.134 40.658 40.800 -0.013 0.000 0.941 231 D HN 0.359 nan 8.370 nan 0.000 0.456 232 R N -0.095 120.406 120.500 0.002 0.000 2.200 232 R HA 0.141 4.481 4.340 -0.000 0.000 0.208 232 R C 2.376 178.711 176.300 0.058 0.000 1.033 232 R CA 0.042 56.159 56.100 0.028 0.000 1.000 232 R CB 0.031 30.349 30.300 0.030 0.000 0.906 232 R HN 0.206 nan 8.270 nan 0.000 0.462 233 L N 0.537 121.780 121.223 0.033 0.000 2.291 233 L HA -0.097 4.243 4.340 -0.000 0.000 0.214 233 L C 1.701 178.613 176.870 0.070 0.000 1.120 233 L CA 1.170 56.045 54.840 0.059 0.000 0.799 233 L CB -0.128 41.937 42.059 0.009 0.000 0.925 233 L HN 0.199 nan 8.230 nan 0.000 0.446 234 E N 0.277 120.502 120.200 0.043 0.000 2.208 234 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 234 E C 1.643 178.268 176.600 0.043 0.000 0.988 234 E CA 0.887 57.309 56.400 0.037 0.000 0.828 234 E CB -0.008 29.703 29.700 0.019 0.000 0.763 234 E HN 0.412 nan 8.360 nan 0.000 0.478 235 A N 1.328 124.177 122.820 0.048 0.000 2.476 235 A HA 0.103 4.423 4.320 -0.000 0.000 0.263 235 A C 0.579 178.225 177.584 0.103 0.000 1.342 235 A CA -0.236 51.824 52.037 0.038 0.000 0.926 235 A CB -0.090 18.908 19.000 -0.002 0.000 1.019 235 A HN 0.094 nan 8.150 nan 0.000 0.515 236 L N 0.000 121.309 121.223 0.143 0.000 2.949 236 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 236 L CA 0.000 54.969 54.840 0.215 0.000 0.813 236 L CB 0.000 42.155 42.059 0.160 0.000 0.961 236 L HN 0.000 nan 8.230 nan 0.000 0.502