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 3f3g_1_E DATA FIRST_RESID 1 DATA SEQUENCE MQPFDSGHDD LVHDVVYDFY GRHVATCSSD QHIKVFKLDK DTSNWELSDS DATA SEQUENCE WRAHDSSIVA IDWASPEYGR IIASASYDKT VKLWEEDPDQ EECSGRRWNK DATA SEQUENCE LCTLNDSKGS LYSVKFAPAH LGLKLACLGN DGILRLYDAL EPSDLRSWTL DATA SEQUENCE TSEMKVLSIP XXXXXXSDFC LSWCPSRFSP EKLAVSALEQ AIIYQRGKDG DATA SEQUENCE KLHVAAKLPG HKSLIRSISW APSIGRWYQL IATGCKDGRI RIFKITEKXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXS NLQVELLSEH DATA SEQUENCE DDHNGEVWSV SWNLTGTILS SAGDDGKVRL WKATYSNEFK CMSVITA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.358 176.300 0.096 0.000 1.140 1 M CA 0.000 55.366 55.300 0.109 0.000 0.988 1 M CB 0.000 32.659 32.600 0.099 0.000 1.302 2 Q N 2.317 122.197 119.800 0.133 0.000 2.274 2 Q HA 0.737 5.077 4.340 -0.001 0.000 0.260 2 Q C -1.940 174.140 176.000 0.133 0.000 0.974 2 Q CA -1.590 54.283 55.803 0.116 0.000 0.876 2 Q CB 1.810 30.626 28.738 0.130 0.000 1.297 2 Q HN 0.350 nan 8.270 nan 0.000 0.446 3 P HA 0.276 nan 4.420 nan 0.000 0.296 3 P C -1.179 176.151 177.300 0.051 0.000 1.295 3 P CA -0.267 62.760 63.100 -0.122 0.000 0.754 3 P CB 0.380 31.989 31.700 -0.152 0.000 1.311 4 F N -4.098 115.859 119.950 0.012 0.000 2.708 4 F HA 0.303 4.830 4.527 -0.000 0.000 0.309 4 F C -1.221 174.599 175.800 0.034 0.000 1.120 4 F CA -1.365 56.668 58.000 0.056 0.000 0.978 4 F CB 0.161 39.241 39.000 0.133 0.000 1.283 4 F HN 0.016 nan 8.300 nan 0.000 0.439 5 D N 2.139 122.728 120.400 0.314 0.000 2.472 5 D HA 0.069 4.709 4.640 -0.001 0.000 0.248 5 D C 1.349 177.838 176.300 0.315 0.000 1.174 5 D CA 1.034 55.158 54.000 0.207 0.000 0.883 5 D CB 1.543 42.436 40.800 0.156 0.000 1.149 5 D HN 0.764 nan 8.370 nan 0.000 0.488 6 S N 2.648 118.445 115.700 0.162 0.000 2.402 6 S HA -0.056 4.414 4.470 -0.001 0.000 0.229 6 S C 1.682 176.368 174.600 0.142 0.000 1.021 6 S CA 0.855 59.165 58.200 0.184 0.000 0.974 6 S CB 0.025 63.329 63.200 0.172 0.000 0.800 6 S HN 0.776 nan 8.310 nan 0.000 0.484 7 G N 0.636 109.470 108.800 0.057 0.000 2.176 7 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.253 7 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.253 7 G C -0.031 174.781 174.900 -0.146 0.000 0.979 7 G CA 0.218 45.295 45.100 -0.039 0.000 0.641 7 G HN 0.675 nan 8.290 nan 0.000 0.530 8 H N 1.076 120.155 119.070 0.014 0.000 2.683 8 H HA 0.203 4.759 4.556 -0.001 0.000 0.339 8 H C 0.809 176.097 175.328 -0.067 0.000 1.081 8 H CA 0.363 56.384 56.048 -0.045 0.000 1.432 8 H CB 0.994 30.722 29.762 -0.057 0.000 1.462 8 H HN 0.225 nan 8.280 nan 0.000 0.557 9 D N 0.861 121.272 120.400 0.020 0.000 2.289 9 D HA -0.062 4.578 4.640 -0.001 0.000 0.207 9 D C 0.235 176.523 176.300 -0.019 0.000 0.966 9 D CA 1.181 55.166 54.000 -0.025 0.000 0.868 9 D CB 0.800 41.556 40.800 -0.072 0.000 0.943 9 D HN 0.504 nan 8.370 nan 0.000 0.514 10 D N 0.182 120.574 120.400 -0.012 0.000 2.601 10 D HA 0.180 4.820 4.640 -0.001 0.000 0.230 10 D C -0.303 175.944 176.300 -0.088 0.000 1.106 10 D CA -0.792 53.183 54.000 -0.041 0.000 0.873 10 D CB 2.515 43.298 40.800 -0.028 0.000 1.515 10 D HN -0.228 nan 8.370 nan 0.000 0.468 11 L N 0.163 121.306 121.223 -0.133 0.000 2.693 11 L HA 0.063 4.403 4.340 -0.001 0.000 0.292 11 L C -0.233 176.404 176.870 -0.389 0.000 1.243 11 L CA -0.110 54.586 54.840 -0.240 0.000 0.903 11 L CB -0.817 41.082 42.059 -0.267 0.000 1.160 11 L HN -0.007 nan 8.230 nan 0.000 0.496 12 V N 4.204 123.890 119.914 -0.381 0.000 2.649 12 V HA 0.203 4.323 4.120 -0.001 0.000 0.292 12 V C 1.170 176.978 176.094 -0.477 0.000 1.055 12 V CA -0.186 61.860 62.300 -0.424 0.000 1.023 12 V CB 0.764 32.407 31.823 -0.300 0.000 0.992 12 V HN 0.857 nan 8.190 nan 0.000 0.480 13 H N 1.530 120.480 119.070 -0.200 0.000 2.336 13 H HA 0.270 4.826 4.556 -0.000 0.000 0.307 13 H C -0.182 175.087 175.328 -0.098 0.000 1.056 13 H CA 0.359 56.325 56.048 -0.137 0.000 1.471 13 H CB 0.706 30.381 29.762 -0.145 0.000 1.502 13 H HN 0.622 nan 8.280 nan 0.000 0.630 14 D N 0.038 120.460 120.400 0.037 0.000 2.340 14 D HA 0.430 5.070 4.640 -0.001 0.000 0.240 14 D C -1.125 175.173 176.300 -0.002 0.000 1.001 14 D CA -0.464 53.552 54.000 0.026 0.000 0.888 14 D CB 2.782 43.602 40.800 0.034 0.000 1.310 14 D HN -0.180 nan 8.370 nan 0.000 0.474 15 V N 2.624 122.563 119.914 0.041 0.000 2.524 15 V HA 0.429 4.548 4.120 -0.001 0.000 0.297 15 V C -0.742 175.455 176.094 0.172 0.000 1.035 15 V CA -0.701 61.627 62.300 0.048 0.000 0.867 15 V CB 1.769 33.578 31.823 -0.024 0.000 1.004 15 V HN 0.400 nan 8.190 nan 0.000 0.426 16 V N 4.802 124.872 119.914 0.259 0.000 2.604 16 V HA 0.512 4.632 4.120 -0.001 0.000 0.305 16 V C -0.923 175.519 176.094 0.580 0.000 1.043 16 V CA -0.974 61.597 62.300 0.452 0.000 0.888 16 V CB 2.009 34.128 31.823 0.493 0.000 0.995 16 V HN 0.694 nan 8.190 nan 0.000 0.429 17 Y N 3.627 124.116 120.300 0.315 0.000 2.309 17 Y HA 0.284 4.834 4.550 -0.001 0.000 0.327 17 Y C 1.068 176.886 175.900 -0.137 0.000 1.172 17 Y CA -0.551 57.642 58.100 0.155 0.000 1.280 17 Y CB 0.691 39.221 38.460 0.116 0.000 1.234 17 Y HN 0.838 nan 8.280 nan 0.000 0.512 18 D N 1.430 121.505 120.400 -0.541 0.000 2.325 18 D HA -0.114 4.526 4.640 -0.001 0.000 0.262 18 D C 1.223 177.451 176.300 -0.120 0.000 1.263 18 D CA -0.193 53.185 54.000 -1.037 0.000 1.020 18 D CB 0.047 40.065 40.800 -1.303 0.000 1.117 18 D HN 0.462 nan 8.370 nan 0.000 0.545 19 F N 0.023 119.907 119.950 -0.110 0.000 2.026 19 F HA -0.165 4.362 4.527 -0.000 0.000 0.296 19 F C 1.693 177.434 175.800 -0.097 0.000 1.133 19 F CA 1.214 59.171 58.000 -0.072 0.000 1.188 19 F CB -0.753 38.171 39.000 -0.127 0.000 0.968 19 F HN 0.228 nan 8.300 nan 0.000 0.476 20 Y N 0.981 121.250 120.300 -0.051 0.000 2.473 20 Y HA 0.260 4.809 4.550 -0.001 0.000 0.329 20 Y C 1.779 177.634 175.900 -0.074 0.000 1.207 20 Y CA 0.063 58.073 58.100 -0.151 0.000 1.266 20 Y CB -0.967 37.476 38.460 -0.027 0.000 1.091 20 Y HN 0.293 nan 8.280 nan 0.000 0.501 21 G N 0.517 109.387 108.800 0.117 0.000 2.361 21 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.294 21 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.294 21 G C 1.508 176.571 174.900 0.271 0.000 1.004 21 G CA 0.525 45.825 45.100 0.334 0.000 0.870 21 G HN 0.308 nan 8.290 nan 0.000 0.510 22 R N -0.792 119.730 120.500 0.036 0.000 2.128 22 R HA 0.134 4.474 4.340 -0.001 0.000 0.211 22 R C 0.813 176.933 176.300 -0.299 0.000 1.067 22 R CA 1.092 57.046 56.100 -0.244 0.000 1.010 22 R CB 0.085 30.099 30.300 -0.476 0.000 0.922 22 R HN 0.723 nan 8.270 nan 0.000 0.457 23 H N -1.366 117.782 119.070 0.129 0.000 2.710 23 H HA 0.499 5.055 4.556 -0.001 0.000 0.361 23 H C -0.651 174.763 175.328 0.144 0.000 1.175 23 H CA -1.045 55.152 56.048 0.249 0.000 1.206 23 H CB 2.182 32.067 29.762 0.204 0.000 1.750 23 H HN -0.183 nan 8.280 nan 0.000 0.553 24 V N -1.250 118.910 119.914 0.409 0.000 2.686 24 V HA 0.845 4.965 4.120 -0.001 0.000 0.306 24 V C -0.528 175.813 176.094 0.411 0.000 1.065 24 V CA -1.087 61.309 62.300 0.160 0.000 0.894 24 V CB 1.449 33.055 31.823 -0.362 0.000 1.004 24 V HN 0.964 nan 8.190 nan 0.000 0.424 25 A N 3.182 126.276 122.820 0.457 0.000 2.273 25 A HA 0.779 5.099 4.320 -0.001 0.000 0.320 25 A C 0.393 178.006 177.584 0.048 0.000 1.358 25 A CA -0.372 51.790 52.037 0.209 0.000 0.910 25 A CB 0.293 19.245 19.000 -0.081 0.000 1.159 25 A HN 0.979 nan 8.150 nan 0.000 0.526 26 T N 0.763 115.344 114.554 0.045 0.000 2.788 26 T HA 0.559 4.909 4.350 -0.001 0.000 0.280 26 T C 0.091 174.730 174.700 -0.102 0.000 0.984 26 T CA 0.264 62.366 62.100 0.004 0.000 0.972 26 T CB 0.753 69.734 68.868 0.188 0.000 1.039 26 T HN 1.700 nan 8.240 nan 0.000 0.530 27 C N 0.396 119.560 119.300 -0.227 0.000 3.234 27 C HA 0.692 5.152 4.460 -0.001 0.000 0.439 27 C C -0.303 174.491 174.990 -0.327 0.000 0.946 27 C CA -0.865 57.981 59.018 -0.286 0.000 1.193 27 C CB 0.013 27.634 27.740 -0.199 0.000 1.579 27 C HN 1.099 nan 8.230 nan 0.000 0.614 28 S N 1.992 117.459 115.700 -0.389 0.000 2.900 28 S HA 0.711 5.181 4.470 -0.001 0.000 0.320 28 S C 0.565 175.170 174.600 0.008 0.000 1.130 28 S CA 0.101 58.166 58.200 -0.225 0.000 0.863 28 S CB 1.250 64.158 63.200 -0.486 0.000 1.295 28 S HN 1.099 nan 8.310 nan 0.000 0.596 29 S N 1.471 117.201 115.700 0.049 0.000 2.515 29 S HA -0.028 4.442 4.470 -0.001 0.000 0.231 29 S C 1.119 175.747 174.600 0.046 0.000 0.987 29 S CA 0.929 59.190 58.200 0.101 0.000 0.936 29 S CB -0.646 62.626 63.200 0.120 0.000 0.766 29 S HN 0.819 nan 8.310 nan 0.000 0.528 30 D N 1.251 121.657 120.400 0.010 0.000 2.323 30 D HA -0.083 4.557 4.640 -0.001 0.000 0.239 30 D C 0.042 176.382 176.300 0.067 0.000 1.129 30 D CA 0.133 54.129 54.000 -0.007 0.000 0.865 30 D CB -0.489 40.276 40.800 -0.059 0.000 0.913 30 D HN 0.345 nan 8.370 nan 0.000 0.517 31 Q N -0.916 118.949 119.800 0.109 0.000 2.480 31 Q HA -0.230 4.109 4.340 -0.001 0.000 0.265 31 Q C -0.844 175.283 176.000 0.211 0.000 1.072 31 Q CA 1.024 56.922 55.803 0.159 0.000 1.018 31 Q CB -2.266 26.579 28.738 0.178 0.000 1.433 31 Q HN 0.547 nan 8.270 nan 0.000 0.513 32 H N -0.593 118.402 119.070 -0.125 0.000 2.600 32 H HA 0.600 5.156 4.556 -0.001 0.000 0.357 32 H C -0.315 174.803 175.328 -0.349 0.000 1.106 32 H CA -0.833 55.067 56.048 -0.247 0.000 1.193 32 H CB 1.062 30.767 29.762 -0.095 0.000 1.594 32 H HN 0.108 nan 8.280 nan 0.000 0.526 33 I N 3.043 123.134 120.570 -0.799 0.000 2.336 33 I HA 0.308 4.478 4.170 -0.001 0.000 0.292 33 I C -0.316 175.290 176.117 -0.852 0.000 0.991 33 I CA -0.535 60.191 61.300 -0.958 0.000 1.227 33 I CB 0.915 37.899 38.000 -1.692 0.000 1.366 33 I HN 0.290 nan 8.210 nan 0.000 0.466 34 K N 5.781 126.006 120.400 -0.291 0.000 2.426 34 K HA 0.586 4.906 4.320 -0.001 0.000 0.254 34 K C -1.301 175.407 176.600 0.180 0.000 0.936 34 K CA -0.709 55.561 56.287 -0.028 0.000 0.801 34 K CB 2.881 35.511 32.500 0.217 0.000 1.139 34 K HN 0.264 nan 8.250 nan 0.000 0.424 35 V N 4.215 124.247 119.914 0.197 0.000 2.398 35 V HA 0.435 4.555 4.120 -0.001 0.000 0.286 35 V C -0.676 175.680 176.094 0.438 0.000 1.026 35 V CA -0.694 61.832 62.300 0.377 0.000 0.868 35 V CB 0.441 32.481 31.823 0.361 0.000 0.982 35 V HN 0.523 nan 8.190 nan 0.000 0.443 36 F N 3.236 123.363 119.950 0.296 0.000 2.492 36 F HA 0.606 5.132 4.527 -0.000 0.000 0.327 36 F C 0.249 176.346 175.800 0.496 0.000 1.079 36 F CA -0.924 57.262 58.000 0.309 0.000 0.967 36 F CB 1.758 40.897 39.000 0.231 0.000 1.169 36 F HN 0.313 nan 8.300 nan 0.000 0.472 37 K N 2.358 123.077 120.400 0.531 0.000 2.207 37 K HA 0.587 4.907 4.320 -0.001 0.000 0.255 37 K C -1.615 175.030 176.600 0.076 0.000 0.941 37 K CA -0.908 55.647 56.287 0.446 0.000 0.825 37 K CB 1.662 34.370 32.500 0.347 0.000 1.119 37 K HN 0.589 nan 8.250 nan 0.000 0.430 38 L N 4.127 125.158 121.223 -0.320 0.000 2.259 38 L HA 0.225 4.564 4.340 -0.001 0.000 0.288 38 L C -0.808 175.811 176.870 -0.418 0.000 1.051 38 L CA -0.060 54.311 54.840 -0.782 0.000 0.824 38 L CB 0.581 41.939 42.059 -1.167 0.000 1.206 38 L HN 0.604 nan 8.230 nan 0.000 0.429 39 D N 3.379 123.589 120.400 -0.317 0.000 2.434 39 D HA -0.000 4.639 4.640 -0.001 0.000 0.252 39 D C 0.996 177.187 176.300 -0.181 0.000 1.185 39 D CA 0.459 54.348 54.000 -0.185 0.000 0.886 39 D CB 0.945 41.667 40.800 -0.130 0.000 1.148 39 D HN 0.570 nan 8.370 nan 0.000 0.483 40 K N 2.622 122.941 120.400 -0.135 0.000 1.991 40 K HA -0.171 4.149 4.320 -0.001 0.000 0.212 40 K C 1.133 177.681 176.600 -0.086 0.000 1.049 40 K CA 1.669 57.889 56.287 -0.111 0.000 0.932 40 K CB -0.086 32.364 32.500 -0.083 0.000 0.717 40 K HN 0.489 nan 8.250 nan 0.000 0.441 41 D N 0.447 120.806 120.400 -0.068 0.000 2.157 41 D HA -0.122 4.517 4.640 -0.001 0.000 0.197 41 D C 0.824 177.094 176.300 -0.050 0.000 0.995 41 D CA 1.672 55.643 54.000 -0.049 0.000 0.860 41 D CB -0.504 40.273 40.800 -0.039 0.000 1.016 41 D HN 0.327 nan 8.370 nan 0.000 0.452 42 T N -1.821 112.701 114.554 -0.053 0.000 2.856 42 T HA 0.368 4.717 4.350 -0.001 0.000 0.292 42 T C 0.376 175.032 174.700 -0.073 0.000 0.980 42 T CA -0.795 61.279 62.100 -0.044 0.000 1.091 42 T CB 1.562 70.414 68.868 -0.028 0.000 0.936 42 T HN -0.176 nan 8.240 nan 0.000 0.503 43 S N 3.370 119.039 115.700 -0.051 0.000 3.305 43 S HA 0.135 4.605 4.470 -0.001 0.000 0.248 43 S C -0.052 174.511 174.600 -0.062 0.000 1.288 43 S CA -0.462 57.695 58.200 -0.072 0.000 1.249 43 S CB -1.153 62.039 63.200 -0.012 0.000 1.116 43 S HN 0.677 nan 8.310 nan 0.000 0.465 44 N N 0.219 118.859 118.700 -0.101 0.000 2.319 44 N HA 0.534 5.274 4.740 -0.001 0.000 0.305 44 N C -1.184 174.231 175.510 -0.160 0.000 1.103 44 N CA -0.605 52.424 53.050 -0.035 0.000 0.815 44 N CB 0.791 39.293 38.487 0.025 0.000 1.288 44 N HN 0.267 nan 8.380 nan 0.000 0.493 45 W N 0.615 121.837 121.300 -0.130 0.000 2.438 45 W HA 0.498 5.157 4.660 -0.001 0.000 0.324 45 W C 0.043 176.404 176.519 -0.263 0.000 1.119 45 W CA -0.308 56.895 57.345 -0.237 0.000 1.221 45 W CB 0.910 30.033 29.460 -0.562 0.000 1.253 45 W HN 0.197 nan 8.180 nan 0.000 0.555 46 E N 1.934 122.176 120.200 0.070 0.000 2.321 46 E HA 0.181 4.531 4.350 -0.001 0.000 0.278 46 E C -1.411 175.059 176.600 -0.216 0.000 0.902 46 E CA -1.420 54.938 56.400 -0.069 0.000 0.758 46 E CB 2.374 32.042 29.700 -0.054 0.000 1.213 46 E HN 0.259 nan 8.360 nan 0.000 0.426 47 L N 2.731 123.624 121.223 -0.549 0.000 2.667 47 L HA -0.060 4.279 4.340 -0.001 0.000 0.278 47 L C 1.008 177.702 176.870 -0.294 0.000 1.217 47 L CA 1.130 55.507 54.840 -0.773 0.000 0.935 47 L CB 0.671 42.328 42.059 -0.670 0.000 1.193 47 L HN 0.600 nan 8.230 nan 0.000 0.493 48 S N 2.695 118.297 115.700 -0.164 0.000 2.421 48 S HA 0.088 4.557 4.470 -0.001 0.000 0.224 48 S C 0.081 174.737 174.600 0.094 0.000 1.035 48 S CA 0.741 58.965 58.200 0.038 0.000 0.953 48 S CB -0.048 63.255 63.200 0.172 0.000 0.810 48 S HN 0.896 nan 8.310 nan 0.000 0.497 49 D N -0.711 119.757 120.400 0.112 0.000 2.706 49 D HA 0.337 4.976 4.640 -0.001 0.000 0.229 49 D C -1.655 174.793 176.300 0.247 0.000 1.145 49 D CA -0.170 53.961 54.000 0.218 0.000 0.746 49 D CB 1.379 42.411 40.800 0.387 0.000 2.093 49 D HN 0.089 nan 8.370 nan 0.000 0.473 50 S N 2.637 118.459 115.700 0.204 0.000 2.536 50 S HA 0.920 5.390 4.470 -0.001 0.000 0.298 50 S C -1.769 172.962 174.600 0.218 0.000 1.083 50 S CA -0.556 57.702 58.200 0.098 0.000 0.995 50 S CB 0.681 63.899 63.200 0.030 0.000 1.058 50 S HN 0.583 nan 8.310 nan 0.000 0.488 51 W N 3.715 124.864 121.300 -0.251 0.000 4.071 51 W HA 0.423 5.083 4.660 -0.000 0.000 0.274 51 W C -1.273 174.837 176.519 -0.683 0.000 1.278 51 W CA -0.848 56.266 57.345 -0.385 0.000 1.258 51 W CB 0.340 29.638 29.460 -0.270 0.000 1.236 51 W HN 0.783 nan 8.180 nan 0.000 0.530 52 R N 2.855 122.877 120.500 -0.796 0.000 2.486 52 R HA 0.287 4.626 4.340 -0.001 0.000 0.303 52 R C 0.587 176.682 176.300 -0.341 0.000 0.958 52 R CA 1.408 57.058 56.100 -0.751 0.000 1.077 52 R CB 0.852 30.983 30.300 -0.281 0.000 0.921 52 R HN 0.870 nan 8.270 nan 0.000 0.406 53 A N 5.108 127.650 122.820 -0.462 0.000 1.970 53 A HA 0.157 4.477 4.320 -0.001 0.000 0.204 53 A C 0.223 177.711 177.584 -0.161 0.000 1.325 53 A CA 0.377 52.190 52.037 -0.374 0.000 0.767 53 A CB 0.178 18.652 19.000 -0.876 0.000 0.949 53 A HN 0.739 nan 8.150 nan 0.000 0.481 54 H N -1.039 118.086 119.070 0.091 0.000 2.812 54 H HA 0.333 4.889 4.556 -0.001 0.000 0.355 54 H C -0.348 175.024 175.328 0.073 0.000 1.207 54 H CA -0.572 55.537 56.048 0.101 0.000 1.217 54 H CB 1.257 31.050 29.762 0.051 0.000 1.874 54 H HN 0.206 nan 8.280 nan 0.000 0.581 55 D N -0.341 120.188 120.400 0.215 0.000 2.271 55 D HA -0.026 4.614 4.640 -0.001 0.000 0.206 55 D C 1.075 177.443 176.300 0.112 0.000 0.967 55 D CA 0.704 54.784 54.000 0.134 0.000 0.867 55 D CB 0.797 41.659 40.800 0.103 0.000 0.960 55 D HN 0.197 nan 8.370 nan 0.000 0.509 56 S N -0.663 115.103 115.700 0.110 0.000 2.618 56 S HA 0.328 4.798 4.470 -0.001 0.000 0.284 56 S C -0.105 174.553 174.600 0.095 0.000 1.102 56 S CA -0.529 57.728 58.200 0.094 0.000 0.984 56 S CB 0.924 64.180 63.200 0.093 0.000 1.280 56 S HN -0.092 nan 8.310 nan 0.000 0.525 57 S N 1.162 116.930 115.700 0.115 0.000 2.505 57 S HA 0.413 4.883 4.470 -0.001 0.000 0.276 57 S C -0.278 174.232 174.600 -0.149 0.000 1.274 57 S CA -0.331 57.907 58.200 0.063 0.000 1.053 57 S CB -0.127 63.195 63.200 0.204 0.000 0.919 57 S HN 0.463 nan 8.310 nan 0.000 0.490 58 I N 3.259 123.756 120.570 -0.122 0.000 2.365 58 I HA 0.205 4.375 4.170 -0.001 0.000 0.291 58 I C 0.548 176.450 176.117 -0.358 0.000 1.004 58 I CA -0.303 60.884 61.300 -0.187 0.000 1.311 58 I CB 1.228 39.216 38.000 -0.020 0.000 1.401 58 I HN 0.431 nan 8.210 nan 0.000 0.491 59 V N 4.805 124.427 119.914 -0.486 0.000 3.539 59 V HA 0.366 4.486 4.120 -0.001 0.000 0.262 59 V C 0.540 176.490 176.094 -0.241 0.000 1.381 59 V CA 0.204 62.176 62.300 -0.546 0.000 1.060 59 V CB 0.648 31.971 31.823 -0.833 0.000 0.842 59 V HN 0.805 nan 8.190 nan 0.000 0.445 60 A N 0.410 123.119 122.820 -0.184 0.000 2.469 60 A HA 0.933 5.253 4.320 -0.001 0.000 0.299 60 A C -1.156 176.392 177.584 -0.060 0.000 1.098 60 A CA -0.477 51.509 52.037 -0.084 0.000 0.737 60 A CB 2.041 21.000 19.000 -0.069 0.000 1.312 60 A HN 0.183 nan 8.150 nan 0.000 0.414 61 I N -0.174 120.386 120.570 -0.017 0.000 3.093 61 I HA 0.640 4.809 4.170 -0.001 0.000 0.308 61 I C -1.662 174.486 176.117 0.053 0.000 1.303 61 I CA -0.589 60.695 61.300 -0.027 0.000 0.975 61 I CB 2.864 40.819 38.000 -0.076 0.000 1.286 61 I HN 0.669 nan 8.210 nan 0.000 0.459 62 D N 1.435 121.869 120.400 0.057 0.000 2.721 62 D HA 0.347 4.987 4.640 -0.001 0.000 0.221 62 D C -1.725 174.794 176.300 0.364 0.000 1.208 62 D CA -0.269 53.887 54.000 0.260 0.000 0.755 62 D CB 1.235 42.197 40.800 0.270 0.000 1.732 62 D HN 0.283 nan 8.370 nan 0.000 0.490 63 W N 2.193 123.736 121.300 0.405 0.000 2.030 63 W HA 0.736 5.396 4.660 -0.001 0.000 0.371 63 W C 0.437 177.158 176.519 0.336 0.000 1.456 63 W CA -0.424 57.157 57.345 0.395 0.000 1.570 63 W CB 0.575 30.238 29.460 0.339 0.000 1.249 63 W HN 0.437 nan 8.180 nan 0.000 0.677 64 A N 0.418 123.436 122.820 0.329 0.000 2.371 64 A HA 0.587 4.907 4.320 -0.001 0.000 0.311 64 A C -0.506 177.129 177.584 0.084 0.000 1.068 64 A CA -0.790 51.157 52.037 -0.150 0.000 0.744 64 A CB 0.696 19.253 19.000 -0.739 0.000 1.239 64 A HN 0.438 nan 8.150 nan 0.000 0.435 65 S N 3.305 119.027 115.700 0.037 0.000 3.116 65 S HA 0.006 4.476 4.470 -0.001 0.000 0.367 65 S C -1.553 173.004 174.600 -0.072 0.000 1.202 65 S CA 0.264 58.411 58.200 -0.087 0.000 1.018 65 S CB 0.161 63.267 63.200 -0.156 0.000 0.726 65 S HN 0.553 nan 8.310 nan 0.000 0.506 66 P HA -0.168 nan 4.420 nan 0.000 0.224 66 P C 1.124 178.380 177.300 -0.074 0.000 1.142 66 P CA 0.936 64.048 63.100 0.020 0.000 0.778 66 P CB -0.033 31.747 31.700 0.133 0.000 0.764 67 E N -2.218 117.832 120.200 -0.249 0.000 2.511 67 E HA -0.135 4.215 4.350 -0.001 0.000 0.196 67 E C 0.371 176.698 176.600 -0.454 0.000 1.066 67 E CA 0.681 56.864 56.400 -0.362 0.000 0.871 67 E CB -0.447 28.951 29.700 -0.504 0.000 0.863 67 E HN 0.306 nan 8.360 nan 0.000 0.520 68 Y N 0.314 120.579 120.300 -0.058 0.000 2.588 68 Y HA 0.380 4.929 4.550 -0.001 0.000 0.247 68 Y C 1.033 176.927 175.900 -0.010 0.000 1.157 68 Y CA 0.108 58.175 58.100 -0.054 0.000 1.215 68 Y CB 1.477 39.882 38.460 -0.092 0.000 1.245 68 Y HN 0.253 nan 8.280 nan 0.000 0.534 69 G N 0.717 109.588 108.800 0.119 0.000 2.447 69 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.220 69 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.220 69 G C -0.795 174.213 174.900 0.180 0.000 1.261 69 G CA -1.151 44.021 45.100 0.120 0.000 1.000 69 G HN -0.033 nan 8.290 nan 0.000 0.515 70 R N 0.384 121.000 120.500 0.193 0.000 2.666 70 R HA 0.422 4.761 4.340 -0.001 0.000 0.275 70 R C -0.252 176.301 176.300 0.422 0.000 1.266 70 R CA -0.260 56.035 56.100 0.326 0.000 1.401 70 R CB -0.226 30.201 30.300 0.211 0.000 1.145 70 R HN 0.454 nan 8.270 nan 0.000 0.581 71 I N 3.874 124.698 120.570 0.425 0.000 2.359 71 I HA 0.377 4.547 4.170 -0.001 0.000 0.284 71 I C 0.344 176.719 176.117 0.429 0.000 1.018 71 I CA -0.518 61.037 61.300 0.425 0.000 1.173 71 I CB 1.423 39.602 38.000 0.297 0.000 1.326 71 I HN 0.180 nan 8.210 nan 0.000 0.462 72 I N 5.466 126.268 120.570 0.387 0.000 2.353 72 I HA 0.531 4.701 4.170 -0.001 0.000 0.293 72 I C 0.444 176.749 176.117 0.313 0.000 0.992 72 I CA -0.244 61.091 61.300 0.058 0.000 1.268 72 I CB 1.611 39.323 38.000 -0.480 0.000 1.387 72 I HN 0.601 nan 8.210 nan 0.000 0.478 73 A N 4.986 127.961 122.820 0.257 0.000 2.340 73 A HA 0.850 5.170 4.320 -0.001 0.000 0.331 73 A C -0.452 177.186 177.584 0.091 0.000 1.140 73 A CA -0.435 51.700 52.037 0.163 0.000 0.801 73 A CB 1.408 20.311 19.000 -0.162 0.000 1.234 73 A HN 0.710 nan 8.150 nan 0.000 0.469 74 S N -0.045 115.760 115.700 0.174 0.000 2.540 74 S HA 0.847 5.317 4.470 -0.001 0.000 0.275 74 S C -0.594 174.097 174.600 0.151 0.000 1.123 74 S CA -0.087 58.227 58.200 0.190 0.000 0.907 74 S CB 1.589 64.992 63.200 0.339 0.000 1.081 74 S HN 2.094 nan 8.310 nan 0.000 0.476 75 A N 1.139 123.933 122.820 -0.043 0.000 2.374 75 A HA 0.957 5.277 4.320 -0.001 0.000 0.317 75 A C -0.129 177.210 177.584 -0.409 0.000 1.094 75 A CA -0.700 51.197 52.037 -0.234 0.000 0.765 75 A CB 1.814 20.697 19.000 -0.196 0.000 1.268 75 A HN 1.355 nan 8.150 nan 0.000 0.438 76 S N -0.686 114.680 115.700 -0.557 0.000 2.720 76 S HA 0.560 5.030 4.470 -0.001 0.000 0.287 76 S C -0.531 173.824 174.600 -0.408 0.000 1.168 76 S CA -0.302 57.570 58.200 -0.547 0.000 0.832 76 S CB 0.505 63.333 63.200 -0.621 0.000 1.166 76 S HN 0.552 nan 8.310 nan 0.000 0.493 77 Y N 1.482 121.616 120.300 -0.276 0.000 2.578 77 Y HA 0.103 4.652 4.550 -0.001 0.000 0.297 77 Y C 1.307 177.117 175.900 -0.151 0.000 1.176 77 Y CA 0.570 58.535 58.100 -0.226 0.000 1.315 77 Y CB -0.462 37.878 38.460 -0.200 0.000 1.031 77 Y HN 0.698 nan 8.280 nan 0.000 0.524 78 D N -1.119 119.268 120.400 -0.022 0.000 2.344 78 D HA -0.006 4.634 4.640 -0.001 0.000 0.242 78 D C 0.393 176.670 176.300 -0.038 0.000 1.159 78 D CA 0.039 54.030 54.000 -0.015 0.000 0.859 78 D CB -0.500 40.298 40.800 -0.004 0.000 0.925 78 D HN 0.121 nan 8.370 nan 0.000 0.510 79 K N -1.252 119.122 120.400 -0.043 0.000 3.193 79 K HA -0.209 4.111 4.320 -0.001 0.000 0.294 79 K C -0.263 176.298 176.600 -0.064 0.000 1.185 79 K CA 1.328 57.589 56.287 -0.043 0.000 0.866 79 K CB -2.578 29.913 32.500 -0.015 0.000 1.227 79 K HN 0.623 nan 8.250 nan 0.000 0.467 80 T N -3.529 110.958 114.554 -0.111 0.000 2.923 80 T HA 0.601 4.950 4.350 -0.001 0.000 0.311 80 T C -0.316 174.286 174.700 -0.162 0.000 1.183 80 T CA -0.941 61.097 62.100 -0.103 0.000 1.020 80 T CB 2.375 71.207 68.868 -0.059 0.000 1.165 80 T HN -0.080 nan 8.240 nan 0.000 0.482 81 V N 2.225 122.072 119.914 -0.112 0.000 2.612 81 V HA 0.663 4.783 4.120 -0.001 0.000 0.301 81 V C -0.069 175.996 176.094 -0.049 0.000 1.046 81 V CA -0.741 61.503 62.300 -0.094 0.000 0.946 81 V CB 1.810 33.571 31.823 -0.104 0.000 1.003 81 V HN 0.923 nan 8.190 nan 0.000 0.459 82 K N 3.531 123.976 120.400 0.075 0.000 2.426 82 K HA 0.712 5.031 4.320 -0.001 0.000 0.251 82 K C -1.585 174.847 176.600 -0.280 0.000 0.941 82 K CA -0.691 55.509 56.287 -0.146 0.000 0.808 82 K CB 2.481 34.899 32.500 -0.137 0.000 1.265 82 K HN 0.421 nan 8.250 nan 0.000 0.432 83 L N 1.365 122.275 121.223 -0.521 0.000 2.330 83 L HA 0.586 4.926 4.340 -0.001 0.000 0.271 83 L C -1.421 175.165 176.870 -0.472 0.000 1.013 83 L CA -0.769 53.901 54.840 -0.283 0.000 0.816 83 L CB 1.151 43.127 42.059 -0.138 0.000 1.287 83 L HN 0.581 nan 8.230 nan 0.000 0.435 84 W N 1.163 122.582 121.300 0.199 0.000 2.802 84 W HA 0.386 5.045 4.660 -0.000 0.000 0.331 84 W C -0.478 176.299 176.519 0.429 0.000 1.021 84 W CA -0.505 57.007 57.345 0.277 0.000 1.259 84 W CB 0.946 30.587 29.460 0.302 0.000 1.323 84 W HN 0.333 nan 8.180 nan 0.000 0.432 85 E N 2.965 123.415 120.200 0.416 0.000 2.194 85 E HA 0.138 4.487 4.350 -0.001 0.000 0.284 85 E C 0.010 176.602 176.600 -0.015 0.000 1.035 85 E CA -0.392 56.153 56.400 0.241 0.000 0.836 85 E CB 0.989 30.763 29.700 0.123 0.000 1.070 85 E HN 0.510 nan 8.360 nan 0.000 0.401 86 E N 3.857 123.803 120.200 -0.423 0.000 2.413 86 E HA -0.096 4.253 4.350 -0.001 0.000 0.263 86 E C -0.730 175.511 176.600 -0.599 0.000 1.015 86 E CA -0.053 55.611 56.400 -1.227 0.000 0.916 86 E CB 0.673 29.432 29.700 -1.569 0.000 0.947 86 E HN 0.476 nan 8.360 nan 0.000 0.440 87 D N 6.078 126.127 120.400 -0.585 0.000 2.443 87 D HA 0.122 4.761 4.640 -0.001 0.000 0.221 87 D C -1.586 174.543 176.300 -0.286 0.000 1.097 87 D CA -2.089 51.718 54.000 -0.322 0.000 0.865 87 D CB 1.354 42.004 40.800 -0.250 0.000 1.034 87 D HN 0.346 nan 8.370 nan 0.000 0.511 88 P HA -0.101 nan 4.420 nan 0.000 0.218 88 P C 0.005 177.236 177.300 -0.116 0.000 1.148 88 P CA 0.821 63.828 63.100 -0.155 0.000 0.822 88 P CB 0.434 32.068 31.700 -0.110 0.000 0.784 89 D N 0.377 120.714 120.400 -0.106 0.000 3.060 89 D HA 0.133 4.773 4.640 -0.001 0.000 0.245 89 D C 0.901 177.153 176.300 -0.081 0.000 1.274 89 D CA 0.258 54.211 54.000 -0.079 0.000 0.864 89 D CB 0.385 41.146 40.800 -0.065 0.000 1.073 89 D HN 0.271 nan 8.370 nan 0.000 0.473 90 Q N -0.054 119.690 119.800 -0.094 0.000 3.156 90 Q HA 0.348 4.687 4.340 -0.001 0.000 0.301 90 Q C 0.231 176.193 176.000 -0.064 0.000 1.026 90 Q CA -0.578 55.174 55.803 -0.085 0.000 0.827 90 Q CB 1.665 30.331 28.738 -0.120 0.000 1.490 90 Q HN 0.045 nan 8.270 nan 0.000 0.492 91 E N 1.015 121.184 120.200 -0.052 0.000 2.284 91 E HA 0.399 4.748 4.350 -0.001 0.000 0.255 91 E C -0.819 175.769 176.600 -0.020 0.000 1.052 91 E CA -0.324 56.058 56.400 -0.030 0.000 0.904 91 E CB 1.005 30.694 29.700 -0.019 0.000 1.217 91 E HN 0.351 nan 8.360 nan 0.000 0.438 92 E N -0.530 119.667 120.200 -0.004 0.000 2.238 92 E HA 0.312 4.661 4.350 -0.001 0.000 0.267 92 E C -0.438 176.171 176.600 0.015 0.000 0.887 92 E CA -0.616 55.792 56.400 0.014 0.000 0.769 92 E CB 1.565 31.271 29.700 0.009 0.000 1.187 92 E HN 0.576 nan 8.360 nan 0.000 0.416 93 C N 1.306 120.626 119.300 0.033 0.000 4.933 93 C HA -0.250 4.210 4.460 -0.001 0.000 0.249 93 C C 2.303 177.318 174.990 0.041 0.000 1.406 93 C CA 1.044 60.078 59.018 0.026 0.000 1.505 93 C CB -2.678 25.061 27.740 -0.001 0.000 1.870 93 C HN 0.965 nan 8.230 nan 0.000 0.651 94 S N 0.698 116.422 115.700 0.040 0.000 2.396 94 S HA 0.362 4.832 4.470 -0.001 0.000 0.204 94 S C 1.681 176.315 174.600 0.058 0.000 1.060 94 S CA 2.125 60.345 58.200 0.034 0.000 1.098 94 S CB -0.397 62.809 63.200 0.011 0.000 1.022 94 S HN 2.175 nan 8.310 nan 0.000 0.413 95 G N -0.011 108.823 108.800 0.057 0.000 2.935 95 G HA2 -0.033 3.926 3.960 -0.001 0.000 0.213 95 G HA3 -0.033 3.926 3.960 -0.001 0.000 0.213 95 G C 0.532 175.423 174.900 -0.014 0.000 0.984 95 G CA -0.218 44.929 45.100 0.080 0.000 0.790 95 G HN 0.448 nan 8.290 nan 0.000 0.538 96 R N 0.274 120.754 120.500 -0.032 0.000 2.893 96 R HA 0.388 4.727 4.340 -0.001 0.000 0.317 96 R C 1.568 177.797 176.300 -0.119 0.000 1.239 96 R CA -0.374 55.685 56.100 -0.068 0.000 1.128 96 R CB 0.285 30.560 30.300 -0.041 0.000 1.377 96 R HN 0.206 nan 8.270 nan 0.000 0.583 97 R N -0.323 120.084 120.500 -0.155 0.000 2.308 97 R HA 0.093 4.433 4.340 -0.001 0.000 0.202 97 R C -0.751 175.210 176.300 -0.566 0.000 0.898 97 R CA 0.396 56.330 56.100 -0.276 0.000 1.046 97 R CB 0.565 30.771 30.300 -0.157 0.000 1.026 97 R HN 0.061 nan 8.270 nan 0.000 0.512 98 W N 0.182 121.169 121.300 -0.523 0.000 2.998 98 W HA 0.455 5.115 4.660 -0.000 0.000 0.335 98 W C -0.965 175.421 176.519 -0.221 0.000 1.110 98 W CA -0.829 56.227 57.345 -0.483 0.000 1.230 98 W CB 1.123 29.955 29.460 -1.047 0.000 1.405 98 W HN -0.178 nan 8.180 nan 0.000 0.493 99 N N 1.707 120.524 118.700 0.195 0.000 2.384 99 N HA 0.328 5.068 4.740 -0.001 0.000 0.301 99 N C -0.845 174.712 175.510 0.077 0.000 1.133 99 N CA -0.970 52.165 53.050 0.142 0.000 0.853 99 N CB 1.834 40.338 38.487 0.028 0.000 1.241 99 N HN 0.307 nan 8.380 nan 0.000 0.502 100 K N 1.949 122.250 120.400 -0.165 0.000 2.110 100 K HA 0.167 4.487 4.320 -0.001 0.000 0.260 100 K C 1.231 177.674 176.600 -0.261 0.000 1.126 100 K CA -0.053 55.918 56.287 -0.526 0.000 1.005 100 K CB 0.030 32.234 32.500 -0.493 0.000 1.336 100 K HN 0.385 nan 8.250 nan 0.000 0.369 101 L N 0.704 121.821 121.223 -0.175 0.000 2.263 101 L HA -0.234 4.105 4.340 -0.001 0.000 0.216 101 L C 1.267 178.127 176.870 -0.017 0.000 1.111 101 L CA 0.723 55.552 54.840 -0.019 0.000 0.773 101 L CB -0.281 41.848 42.059 0.117 0.000 0.906 101 L HN 0.713 nan 8.230 nan 0.000 0.439 102 C N -2.658 116.561 119.300 -0.136 0.000 3.180 102 C HA 0.432 4.892 4.460 -0.001 0.000 0.334 102 C C -1.289 173.564 174.990 -0.228 0.000 1.399 102 C CA -0.671 58.277 59.018 -0.117 0.000 1.185 102 C CB 1.392 29.140 27.740 0.013 0.000 1.498 102 C HN 0.155 nan 8.230 nan 0.000 0.426 103 T N 2.363 116.798 114.554 -0.198 0.000 3.172 103 T HA 0.481 4.831 4.350 -0.001 0.000 0.320 103 T C -1.261 173.309 174.700 -0.217 0.000 1.085 103 T CA -0.295 61.685 62.100 -0.199 0.000 1.052 103 T CB 1.034 69.822 68.868 -0.134 0.000 1.107 103 T HN 0.606 nan 8.240 nan 0.000 0.458 104 L N 4.524 125.595 121.223 -0.253 0.000 2.353 104 L HA 0.350 4.690 4.340 -0.001 0.000 0.269 104 L C 1.598 178.389 176.870 -0.132 0.000 1.085 104 L CA -0.831 53.827 54.840 -0.303 0.000 0.938 104 L CB 0.071 41.839 42.059 -0.484 0.000 1.312 104 L HN 0.663 nan 8.230 nan 0.000 0.429 105 N N 0.295 118.937 118.700 -0.096 0.000 2.512 105 N HA -0.165 4.574 4.740 -0.001 0.000 0.183 105 N C 0.651 176.153 175.510 -0.013 0.000 1.073 105 N CA 0.528 53.551 53.050 -0.045 0.000 0.911 105 N CB 0.080 38.544 38.487 -0.038 0.000 0.964 105 N HN 0.489 nan 8.380 nan 0.000 0.447 106 D N 1.022 121.430 120.400 0.013 0.000 2.149 106 D HA -0.136 4.504 4.640 -0.001 0.000 0.194 106 D C 0.367 176.688 176.300 0.036 0.000 1.001 106 D CA 1.058 55.089 54.000 0.051 0.000 0.849 106 D CB -0.245 40.636 40.800 0.135 0.000 0.939 106 D HN 0.154 nan 8.370 nan 0.000 0.449 107 S N 0.427 116.148 115.700 0.034 0.000 2.506 107 S HA -0.035 4.435 4.470 -0.001 0.000 0.291 107 S C 0.846 175.439 174.600 -0.011 0.000 1.230 107 S CA -0.354 57.844 58.200 -0.002 0.000 1.107 107 S CB 0.125 63.313 63.200 -0.020 0.000 0.942 107 S HN 0.209 nan 8.310 nan 0.000 0.502 108 K N 3.609 124.001 120.400 -0.013 0.000 2.589 108 K HA 0.280 4.599 4.320 -0.001 0.000 0.204 108 K C 0.609 177.203 176.600 -0.010 0.000 1.029 108 K CA -0.237 56.044 56.287 -0.010 0.000 1.177 108 K CB -0.207 32.288 32.500 -0.009 0.000 0.902 108 K HN 0.490 nan 8.250 nan 0.000 0.501 109 G N 0.396 109.188 108.800 -0.013 0.000 2.673 109 G HA2 0.215 4.175 3.960 -0.001 0.000 0.292 109 G HA3 0.215 4.175 3.960 -0.001 0.000 0.292 109 G C -1.216 173.690 174.900 0.010 0.000 1.450 109 G CA -0.984 44.116 45.100 -0.001 0.000 0.837 109 G HN 0.167 nan 8.290 nan 0.000 0.505 110 S N 0.143 115.878 115.700 0.058 0.000 2.544 110 S HA 0.307 4.777 4.470 -0.001 0.000 0.290 110 S C 0.507 175.163 174.600 0.093 0.000 1.276 110 S CA -0.302 57.964 58.200 0.109 0.000 1.075 110 S CB 0.376 63.719 63.200 0.239 0.000 0.849 110 S HN 0.554 nan 8.310 nan 0.000 0.494 111 L N 2.602 123.800 121.223 -0.040 0.000 2.439 111 L HA 0.310 4.650 4.340 -0.001 0.000 0.261 111 L C 0.588 177.358 176.870 -0.166 0.000 1.153 111 L CA -0.423 54.363 54.840 -0.091 0.000 0.808 111 L CB 0.314 42.279 42.059 -0.156 0.000 1.126 111 L HN 0.768 nan 8.230 nan 0.000 0.460 112 Y N -0.906 119.249 120.300 -0.243 0.000 2.652 112 Y HA 0.213 4.763 4.550 -0.001 0.000 0.275 112 Y C 0.802 176.617 175.900 -0.141 0.000 1.133 112 Y CA -0.083 57.907 58.100 -0.184 0.000 1.246 112 Y CB 1.057 39.498 38.460 -0.032 0.000 1.334 112 Y HN 0.545 nan 8.280 nan 0.000 0.493 113 S N -0.235 115.484 115.700 0.031 0.000 2.543 113 S HA 0.637 5.107 4.470 -0.001 0.000 0.271 113 S C -2.147 172.439 174.600 -0.023 0.000 1.148 113 S CA -0.573 57.634 58.200 0.013 0.000 0.914 113 S CB 1.365 64.614 63.200 0.082 0.000 1.096 113 S HN -0.086 nan 8.310 nan 0.000 0.471 114 V N 5.467 125.361 119.914 -0.033 0.000 2.623 114 V HA 0.785 4.905 4.120 -0.001 0.000 0.304 114 V C -1.794 174.284 176.094 -0.027 0.000 1.054 114 V CA -0.460 61.804 62.300 -0.060 0.000 0.882 114 V CB 1.690 33.435 31.823 -0.130 0.000 1.002 114 V HN 0.835 nan 8.190 nan 0.000 0.424 115 K N 5.682 126.114 120.400 0.054 0.000 2.427 115 K HA 0.513 4.832 4.320 -0.001 0.000 0.252 115 K C -1.096 175.647 176.600 0.239 0.000 0.931 115 K CA -0.425 55.968 56.287 0.178 0.000 0.793 115 K CB 2.106 34.806 32.500 0.332 0.000 1.211 115 K HN 0.571 nan 8.250 nan 0.000 0.426 116 F N 1.512 121.572 119.950 0.185 0.000 2.495 116 F HA 0.212 4.738 4.527 -0.001 0.000 0.365 116 F C 1.326 176.891 175.800 -0.392 0.000 1.090 116 F CA -0.012 57.989 58.000 0.001 0.000 1.235 116 F CB 0.581 39.608 39.000 0.046 0.000 1.119 116 F HN 0.575 nan 8.300 nan 0.000 0.562 117 A N 5.616 127.970 122.820 -0.777 0.000 2.386 117 A HA 0.391 4.710 4.320 -0.001 0.000 0.246 117 A C -2.276 174.875 177.584 -0.723 0.000 1.089 117 A CA -1.240 49.643 52.037 -1.922 0.000 0.790 117 A CB -0.552 17.037 19.000 -2.350 0.000 1.042 117 A HN 0.517 nan 8.150 nan 0.000 0.497 118 P HA 0.150 nan 4.420 nan 0.000 0.268 118 P C 0.666 177.864 177.300 -0.171 0.000 1.208 118 P CA 0.767 63.761 63.100 -0.178 0.000 0.777 118 P CB 0.601 32.305 31.700 0.005 0.000 0.875 119 A N 2.965 125.779 122.820 -0.011 0.000 1.972 119 A HA -0.219 4.101 4.320 -0.001 0.000 0.219 119 A C 1.788 179.396 177.584 0.040 0.000 1.169 119 A CA 1.548 53.620 52.037 0.059 0.000 0.635 119 A CB -1.513 17.487 19.000 0.001 0.000 0.810 119 A HN 0.788 nan 8.150 nan 0.000 0.446 120 H N -0.611 118.420 119.070 -0.065 0.000 2.545 120 H HA 0.083 4.638 4.556 -0.001 0.000 0.282 120 H C 1.410 176.719 175.328 -0.032 0.000 1.020 120 H CA 1.258 57.273 56.048 -0.054 0.000 1.243 120 H CB -0.465 29.241 29.762 -0.092 0.000 1.377 120 H HN 0.479 nan 8.280 nan 0.000 0.581 121 L N -0.310 120.603 121.223 -0.517 0.000 2.463 121 L HA 0.307 4.647 4.340 -0.001 0.000 0.219 121 L C 1.306 178.068 176.870 -0.180 0.000 1.088 121 L CA 0.433 55.044 54.840 -0.381 0.000 0.849 121 L CB 0.372 42.148 42.059 -0.472 0.000 1.012 121 L HN 0.613 nan 8.230 nan 0.000 0.468 122 G N 0.190 108.917 108.800 -0.122 0.000 2.250 122 G HA2 -0.080 3.880 3.960 -0.001 0.000 0.252 122 G HA3 -0.080 3.880 3.960 -0.001 0.000 0.252 122 G C -1.743 172.979 174.900 -0.297 0.000 1.325 122 G CA -0.682 44.364 45.100 -0.090 0.000 1.091 122 G HN -0.147 nan 8.290 nan 0.000 0.476 123 L N 1.309 122.220 121.223 -0.519 0.000 2.417 123 L HA 0.733 5.073 4.340 -0.001 0.000 0.258 123 L C 0.288 177.129 176.870 -0.049 0.000 1.088 123 L CA -0.253 54.229 54.840 -0.598 0.000 0.975 123 L CB 0.174 41.667 42.059 -0.943 0.000 1.341 123 L HN 0.625 nan 8.230 nan 0.000 0.431 124 K N 2.875 123.306 120.400 0.051 0.000 2.306 124 K HA 0.881 5.200 4.320 -0.001 0.000 0.236 124 K C -1.651 175.128 176.600 0.298 0.000 1.013 124 K CA -0.942 55.459 56.287 0.190 0.000 0.857 124 K CB 1.851 34.319 32.500 -0.052 0.000 1.214 124 K HN 0.389 nan 8.250 nan 0.000 0.449 125 L N -1.715 119.673 121.223 0.275 0.000 2.612 125 L HA 0.767 5.107 4.340 -0.001 0.000 0.256 125 L C -1.714 175.305 176.870 0.249 0.000 0.949 125 L CA -0.713 54.236 54.840 0.180 0.000 0.867 125 L CB 1.444 43.358 42.059 -0.241 0.000 1.417 125 L HN 0.575 nan 8.230 nan 0.000 0.414 126 A N 1.038 124.048 122.820 0.317 0.000 2.354 126 A HA 1.009 5.329 4.320 -0.001 0.000 0.321 126 A C -0.398 177.162 177.584 -0.041 0.000 1.125 126 A CA -0.022 52.067 52.037 0.087 0.000 0.799 126 A CB 1.487 20.472 19.000 -0.025 0.000 1.293 126 A HN 2.133 nan 8.150 nan 0.000 0.452 127 C N 0.452 119.675 119.300 -0.128 0.000 2.931 127 C HA 0.723 5.182 4.460 -0.001 0.000 0.370 127 C C -1.465 173.440 174.990 -0.141 0.000 1.071 127 C CA -0.787 58.160 59.018 -0.117 0.000 1.266 127 C CB 0.015 27.691 27.740 -0.107 0.000 1.691 127 C HN 1.081 nan 8.230 nan 0.000 0.511 128 L N 3.716 124.865 121.223 -0.123 0.000 2.313 128 L HA 0.907 5.247 4.340 -0.001 0.000 0.283 128 L C 0.458 177.165 176.870 -0.270 0.000 1.013 128 L CA 0.493 55.227 54.840 -0.178 0.000 0.816 128 L CB 1.505 43.495 42.059 -0.115 0.000 1.236 128 L HN 1.211 nan 8.230 nan 0.000 0.419 129 G N 2.363 110.965 108.800 -0.330 0.000 2.642 129 G HA2 0.130 4.090 3.960 -0.001 0.000 0.291 129 G HA3 0.130 4.090 3.960 -0.001 0.000 0.291 129 G C 0.335 174.841 174.900 -0.656 0.000 1.345 129 G CA -0.339 44.565 45.100 -0.327 0.000 1.043 129 G HN 0.669 nan 8.290 nan 0.000 0.528 130 N N -0.033 118.464 118.700 -0.339 0.000 2.409 130 N HA -0.104 4.636 4.740 -0.001 0.000 0.179 130 N C 1.245 176.680 175.510 -0.125 0.000 1.032 130 N CA 1.259 54.139 53.050 -0.284 0.000 0.898 130 N CB 0.043 38.584 38.487 0.090 0.000 0.971 130 N HN 0.546 nan 8.380 nan 0.000 0.441 131 D N -0.271 120.061 120.400 -0.114 0.000 2.378 131 D HA 0.004 4.644 4.640 -0.001 0.000 0.227 131 D C 1.048 177.320 176.300 -0.046 0.000 1.012 131 D CA 0.683 54.651 54.000 -0.052 0.000 0.905 131 D CB -0.883 39.889 40.800 -0.046 0.000 0.895 131 D HN 0.206 nan 8.370 nan 0.000 0.532 132 G N 0.604 109.352 108.800 -0.086 0.000 2.273 132 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.280 132 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.280 132 G C -0.028 174.849 174.900 -0.038 0.000 1.047 132 G CA 0.294 45.392 45.100 -0.004 0.000 0.869 132 G HN 0.494 nan 8.290 nan 0.000 0.502 133 I N -0.279 120.234 120.570 -0.095 0.000 2.418 133 I HA 0.444 4.614 4.170 -0.001 0.000 0.287 133 I C 0.168 176.201 176.117 -0.141 0.000 1.008 133 I CA -1.204 60.036 61.300 -0.100 0.000 1.104 133 I CB 1.635 39.582 38.000 -0.089 0.000 1.264 133 I HN 0.053 nan 8.210 nan 0.000 0.438 134 L N 7.519 128.646 121.223 -0.160 0.000 2.395 134 L HA 0.483 4.823 4.340 -0.001 0.000 0.269 134 L C -0.339 176.384 176.870 -0.244 0.000 1.133 134 L CA 0.345 55.059 54.840 -0.208 0.000 0.812 134 L CB 0.425 42.325 42.059 -0.265 0.000 1.125 134 L HN 0.539 nan 8.230 nan 0.000 0.452 135 R N 5.533 125.855 120.500 -0.297 0.000 2.533 135 R HA 0.542 4.882 4.340 -0.001 0.000 0.288 135 R C -1.606 174.381 176.300 -0.522 0.000 1.039 135 R CA -0.727 55.118 56.100 -0.424 0.000 0.909 135 R CB 1.410 31.407 30.300 -0.504 0.000 1.195 135 R HN 0.538 nan 8.270 nan 0.000 0.438 136 L N 4.226 125.193 121.223 -0.426 0.000 2.294 136 L HA 0.498 4.838 4.340 -0.001 0.000 0.283 136 L C -1.016 175.745 176.870 -0.181 0.000 1.015 136 L CA -0.847 53.856 54.840 -0.228 0.000 0.831 136 L CB 0.532 42.571 42.059 -0.032 0.000 1.217 136 L HN 0.456 nan 8.230 nan 0.000 0.420 137 Y N 1.792 122.164 120.300 0.119 0.000 2.457 137 Y HA 0.578 5.128 4.550 -0.001 0.000 0.333 137 Y C -0.031 176.107 175.900 0.397 0.000 1.119 137 Y CA -1.611 56.609 58.100 0.201 0.000 1.143 137 Y CB 1.551 40.071 38.460 0.100 0.000 1.230 137 Y HN 0.512 nan 8.280 nan 0.000 0.469 138 D N -0.189 120.617 120.400 0.677 0.000 2.726 138 D HA 0.306 4.946 4.640 -0.001 0.000 0.203 138 D C -1.298 174.975 176.300 -0.045 0.000 1.297 138 D CA -0.695 53.563 54.000 0.430 0.000 0.863 138 D CB 0.955 41.858 40.800 0.172 0.000 1.669 138 D HN 0.642 nan 8.370 nan 0.000 0.561 139 A N 2.687 125.020 122.820 -0.811 0.000 2.639 139 A HA 0.159 4.479 4.320 -0.001 0.000 0.295 139 A C 1.522 178.833 177.584 -0.456 0.000 1.443 139 A CA -0.435 51.069 52.037 -0.888 0.000 1.117 139 A CB -0.384 17.779 19.000 -1.396 0.000 1.098 139 A HN 0.604 nan 8.150 nan 0.000 0.552 140 L N 1.588 122.664 121.223 -0.246 0.000 2.123 140 L HA -0.186 4.153 4.340 -0.001 0.000 0.217 140 L C 1.271 178.043 176.870 -0.163 0.000 1.081 140 L CA 2.227 56.975 54.840 -0.153 0.000 0.772 140 L CB -0.059 41.947 42.059 -0.089 0.000 0.890 140 L HN 0.770 nan 8.230 nan 0.000 0.437 141 E N -1.234 118.851 120.200 -0.193 0.000 2.102 141 E HA 0.181 4.530 4.350 -0.001 0.000 0.263 141 E C -1.820 174.666 176.600 -0.190 0.000 0.894 141 E CA -1.941 54.367 56.400 -0.153 0.000 0.746 141 E CB 1.350 30.980 29.700 -0.116 0.000 1.129 141 E HN 0.048 nan 8.360 nan 0.000 0.416 142 P HA -0.210 nan 4.420 nan 0.000 0.220 142 P C 0.992 178.243 177.300 -0.082 0.000 1.144 142 P CA 1.254 64.282 63.100 -0.121 0.000 0.800 142 P CB 0.256 31.961 31.700 0.009 0.000 0.772 143 S N -1.978 113.677 115.700 -0.074 0.000 2.371 143 S HA -0.105 4.365 4.470 -0.001 0.000 0.224 143 S C 1.136 175.695 174.600 -0.068 0.000 1.029 143 S CA 0.760 58.927 58.200 -0.055 0.000 0.978 143 S CB -0.727 62.446 63.200 -0.045 0.000 0.833 143 S HN 0.129 nan 8.310 nan 0.000 0.466 144 D N 1.403 121.741 120.400 -0.102 0.000 2.485 144 D HA 0.249 4.889 4.640 -0.001 0.000 0.221 144 D C -0.750 175.457 176.300 -0.155 0.000 1.112 144 D CA -0.474 53.464 54.000 -0.103 0.000 0.911 144 D CB 0.492 41.234 40.800 -0.097 0.000 1.019 144 D HN 0.132 nan 8.370 nan 0.000 0.516 145 L N 4.328 125.489 121.223 -0.104 0.000 2.821 145 L HA 0.244 4.584 4.340 -0.001 0.000 0.239 145 L C 1.827 178.706 176.870 0.014 0.000 1.391 145 L CA 0.161 54.944 54.840 -0.094 0.000 1.231 145 L CB -0.300 41.767 42.059 0.014 0.000 1.598 145 L HN 0.242 nan 8.230 nan 0.000 0.428 146 R N -1.354 119.116 120.500 -0.049 0.000 2.635 146 R HA 0.197 4.536 4.340 -0.001 0.000 0.241 146 R C 0.209 176.553 176.300 0.074 0.000 0.941 146 R CA 0.246 56.384 56.100 0.064 0.000 1.014 146 R CB 0.777 31.088 30.300 0.019 0.000 1.517 146 R HN 0.406 nan 8.270 nan 0.000 0.594 147 S N 0.248 115.895 115.700 -0.089 0.000 2.461 147 S HA 0.446 4.916 4.470 -0.001 0.000 0.322 147 S C -0.962 173.535 174.600 -0.172 0.000 1.063 147 S CA -0.779 57.387 58.200 -0.057 0.000 1.120 147 S CB 0.389 63.546 63.200 -0.072 0.000 0.968 147 S HN 0.116 nan 8.310 nan 0.000 0.467 148 W N 1.931 123.187 121.300 -0.073 0.000 2.520 148 W HA 0.565 5.224 4.660 -0.000 0.000 0.323 148 W C 0.228 176.726 176.519 -0.035 0.000 1.062 148 W CA -0.474 56.841 57.345 -0.051 0.000 1.215 148 W CB 1.622 31.028 29.460 -0.089 0.000 1.340 148 W HN 0.523 nan 8.180 nan 0.000 0.516 149 T N 2.638 117.324 114.554 0.220 0.000 2.952 149 T HA 0.473 4.823 4.350 -0.001 0.000 0.286 149 T C -0.549 174.326 174.700 0.293 0.000 1.024 149 T CA -0.881 61.324 62.100 0.176 0.000 1.029 149 T CB 1.034 69.955 68.868 0.089 0.000 1.094 149 T HN 0.220 nan 8.240 nan 0.000 0.515 150 L N 2.444 123.808 121.223 0.235 0.000 2.328 150 L HA 0.190 4.529 4.340 -0.001 0.000 0.280 150 L C 1.388 178.319 176.870 0.102 0.000 1.111 150 L CA -0.154 54.828 54.840 0.236 0.000 0.909 150 L CB 0.179 42.352 42.059 0.189 0.000 1.277 150 L HN 0.837 nan 8.230 nan 0.000 0.433 151 T N 0.947 115.551 114.554 0.084 0.000 2.564 151 T HA -0.061 4.288 4.350 -0.001 0.000 0.259 151 T C 0.701 175.390 174.700 -0.018 0.000 1.087 151 T CA 1.017 63.137 62.100 0.034 0.000 1.184 151 T CB 0.165 69.061 68.868 0.046 0.000 0.864 151 T HN 0.521 nan 8.240 nan 0.000 0.403 152 S N 0.189 115.851 115.700 -0.064 0.000 2.600 152 S HA 0.574 5.044 4.470 -0.001 0.000 0.300 152 S C -0.722 173.788 174.600 -0.151 0.000 1.087 152 S CA -0.779 57.355 58.200 -0.110 0.000 0.965 152 S CB 2.425 65.541 63.200 -0.140 0.000 1.089 152 S HN 0.458 nan 8.310 nan 0.000 0.496 153 E N 1.844 121.954 120.200 -0.150 0.000 2.768 153 E HA 0.227 4.577 4.350 -0.001 0.000 0.290 153 E C -1.298 175.210 176.600 -0.154 0.000 1.100 153 E CA -0.310 55.998 56.400 -0.153 0.000 0.768 153 E CB 0.350 29.989 29.700 -0.101 0.000 1.501 153 E HN 0.444 nan 8.360 nan 0.000 0.384 154 M N 1.970 121.444 119.600 -0.210 0.000 2.409 154 M HA 0.413 4.893 4.480 -0.001 0.000 0.329 154 M C -0.185 176.026 176.300 -0.149 0.000 1.180 154 M CA -0.475 54.700 55.300 -0.209 0.000 1.053 154 M CB 1.495 33.870 32.600 -0.375 0.000 1.586 154 M HN 0.211 nan 8.290 nan 0.000 0.461 155 K N 1.250 121.599 120.400 -0.084 0.000 2.244 155 K HA 0.448 4.767 4.320 -0.001 0.000 0.260 155 K C 0.084 176.690 176.600 0.010 0.000 0.951 155 K CA -0.406 55.857 56.287 -0.041 0.000 0.826 155 K CB 1.980 34.465 32.500 -0.026 0.000 1.108 155 K HN 0.472 nan 8.250 nan 0.000 0.433 156 V N 4.484 124.419 119.914 0.036 0.000 2.261 156 V HA 0.036 4.156 4.120 -0.001 0.000 0.235 156 V C 1.052 177.178 176.094 0.055 0.000 1.044 156 V CA 0.979 63.330 62.300 0.085 0.000 1.007 156 V CB -0.250 31.635 31.823 0.104 0.000 0.647 156 V HN 0.721 nan 8.190 nan 0.000 0.462 157 L N -2.268 118.983 121.223 0.046 0.000 2.852 157 L HA 0.336 4.676 4.340 -0.001 0.000 0.268 157 L C -0.090 176.798 176.870 0.029 0.000 1.033 157 L CA -0.398 54.458 54.840 0.027 0.000 1.029 157 L CB 1.824 43.889 42.059 0.009 0.000 1.598 157 L HN 0.313 nan 8.230 nan 0.000 0.358 158 S N -0.164 115.545 115.700 0.015 0.000 2.606 158 S HA 0.411 4.881 4.470 -0.001 0.000 0.257 158 S C -0.306 174.311 174.600 0.029 0.000 1.327 158 S CA -0.140 58.070 58.200 0.015 0.000 0.984 158 S CB 0.556 63.757 63.200 0.002 0.000 0.941 158 S HN 0.322 nan 8.310 nan 0.000 0.576 159 I N 1.518 122.104 120.570 0.027 0.000 2.953 159 I HA 0.310 4.480 4.170 -0.001 0.000 0.325 159 I C -1.651 174.478 176.117 0.021 0.000 1.421 159 I CA -1.190 60.135 61.300 0.042 0.000 0.845 159 I CB -0.071 37.962 38.000 0.055 0.000 2.186 159 I HN 0.614 nan 8.210 nan 0.000 0.604 168 D N 0.626 120.689 120.400 -0.561 0.000 2.753 168 D HA 0.787 5.427 4.640 -0.001 0.000 0.224 168 D C -1.502 174.350 176.300 -0.746 0.000 1.213 168 D CA -0.162 53.593 54.000 -0.408 0.000 0.833 168 D CB 1.825 42.518 40.800 -0.177 0.000 1.607 168 D HN 0.381 nan 8.370 nan 0.000 0.463 169 F N 0.364 120.189 119.950 -0.209 0.000 2.726 169 F HA 0.691 5.218 4.527 -0.000 0.000 0.324 169 F C 0.057 175.843 175.800 -0.023 0.000 1.140 169 F CA -0.515 57.400 58.000 -0.141 0.000 0.964 169 F CB 1.466 40.356 39.000 -0.184 0.000 1.399 169 F HN 0.635 nan 8.300 nan 0.000 0.491 170 C N 0.127 119.547 119.300 0.199 0.000 2.854 170 C HA 0.749 5.209 4.460 -0.001 0.000 0.317 170 C C -1.870 173.164 174.990 0.073 0.000 1.273 170 C CA -1.760 57.331 59.018 0.122 0.000 1.203 170 C CB 0.420 28.220 27.740 0.099 0.000 1.308 170 C HN 1.265 nan 8.230 nan 0.000 0.468 171 L N -1.365 119.898 121.223 0.067 0.000 2.892 171 L HA 0.978 5.318 4.340 -0.001 0.000 0.269 171 L C -0.699 176.224 176.870 0.088 0.000 1.058 171 L CA -0.327 54.536 54.840 0.038 0.000 0.923 171 L CB 1.309 43.347 42.059 -0.034 0.000 1.518 171 L HN 1.335 nan 8.230 nan 0.000 0.402 172 S N -0.729 115.024 115.700 0.089 0.000 2.584 172 S HA 0.567 5.037 4.470 -0.001 0.000 0.280 172 S C -1.448 173.265 174.600 0.189 0.000 1.162 172 S CA -0.585 57.742 58.200 0.212 0.000 0.951 172 S CB 0.720 64.099 63.200 0.299 0.000 1.108 172 S HN 0.594 nan 8.310 nan 0.000 0.464 173 W N 2.440 123.786 121.300 0.075 0.000 1.716 173 W HA 0.459 5.119 4.660 -0.001 0.000 0.389 173 W C 0.909 177.195 176.519 -0.388 0.000 1.745 173 W CA -0.366 56.917 57.345 -0.104 0.000 1.911 173 W CB 0.132 29.543 29.460 -0.082 0.000 1.416 173 W HN 0.665 nan 8.180 nan 0.000 0.750 174 C N 3.359 122.386 119.300 -0.455 0.000 2.250 174 C HA 0.343 4.803 4.460 -0.001 0.000 0.319 174 C C -0.994 173.738 174.990 -0.431 0.000 1.124 174 C CA -2.250 56.055 59.018 -1.188 0.000 1.527 174 C CB -0.889 25.894 27.740 -1.595 0.000 2.001 174 C HN 0.357 nan 8.230 nan 0.000 0.435 175 P HA -0.154 nan 4.420 nan 0.000 0.217 175 P C 0.735 177.945 177.300 -0.149 0.000 1.162 175 P CA 1.272 64.321 63.100 -0.085 0.000 0.901 175 P CB -0.014 31.668 31.700 -0.030 0.000 0.793 176 S N -0.314 115.258 115.700 -0.214 0.000 3.298 176 S HA -0.184 4.286 4.470 -0.001 0.000 0.389 176 S C 1.438 175.730 174.600 -0.513 0.000 1.186 176 S CA -0.015 58.007 58.200 -0.296 0.000 1.034 176 S CB -0.348 62.718 63.200 -0.223 0.000 0.735 176 S HN 0.060 nan 8.310 nan 0.000 0.510 177 R N 3.484 123.493 120.500 -0.818 0.000 2.276 177 R HA 0.023 4.363 4.340 -0.001 0.000 0.203 177 R C 0.041 175.826 176.300 -0.858 0.000 1.017 177 R CA 0.937 56.245 56.100 -1.320 0.000 1.010 177 R CB -0.077 29.524 30.300 -1.166 0.000 0.900 177 R HN 0.722 nan 8.270 nan 0.000 0.469 178 F N -0.571 119.246 119.950 -0.223 0.000 2.647 178 F HA 0.346 4.873 4.527 -0.001 0.000 0.300 178 F C 0.236 176.018 175.800 -0.030 0.000 1.106 178 F CA -0.408 57.561 58.000 -0.052 0.000 1.313 178 F CB 0.451 39.482 39.000 0.052 0.000 1.007 178 F HN -0.203 nan 8.300 nan 0.000 0.536 179 S N 1.476 117.162 115.700 -0.023 0.000 2.526 179 S HA 0.559 5.029 4.470 -0.001 0.000 0.293 179 S C -2.712 171.886 174.600 -0.004 0.000 1.092 179 S CA -1.664 56.460 58.200 -0.127 0.000 0.980 179 S CB 1.229 64.226 63.200 -0.337 0.000 1.048 179 S HN -0.105 nan 8.310 nan 0.000 0.483 180 P HA -0.008 nan 4.420 nan 0.000 0.261 180 P C -0.226 177.110 177.300 0.060 0.000 1.183 180 P CA 0.106 63.257 63.100 0.084 0.000 0.761 180 P CB 0.080 31.840 31.700 0.101 0.000 0.785 181 E N 4.286 124.541 120.200 0.091 0.000 2.829 181 E HA -0.114 4.236 4.350 -0.001 0.000 0.264 181 E C -0.305 176.329 176.600 0.057 0.000 0.922 181 E CA 0.577 57.028 56.400 0.085 0.000 0.960 181 E CB 0.176 29.934 29.700 0.097 0.000 0.918 181 E HN 0.450 nan 8.360 nan 0.000 0.497 182 K N 3.077 123.476 120.400 -0.001 0.000 2.587 182 K HA 0.531 4.850 4.320 -0.001 0.000 0.276 182 K C -1.771 174.711 176.600 -0.196 0.000 0.956 182 K CA -1.059 55.191 56.287 -0.062 0.000 0.857 182 K CB 1.041 33.512 32.500 -0.048 0.000 1.431 182 K HN 0.316 nan 8.250 nan 0.000 0.420 183 L N 0.501 121.637 121.223 -0.145 0.000 2.431 183 L HA 0.758 5.098 4.340 -0.001 0.000 0.266 183 L C -1.676 175.219 176.870 0.041 0.000 0.978 183 L CA -0.335 54.349 54.840 -0.259 0.000 0.822 183 L CB 2.170 43.793 42.059 -0.727 0.000 1.310 183 L HN 0.927 nan 8.230 nan 0.000 0.409 184 A N 4.911 127.827 122.820 0.160 0.000 2.258 184 A HA 0.781 5.101 4.320 -0.001 0.000 0.316 184 A C -1.108 176.497 177.584 0.035 0.000 1.279 184 A CA -0.473 51.659 52.037 0.159 0.000 0.876 184 A CB 0.857 20.017 19.000 0.266 0.000 1.170 184 A HN 0.622 nan 8.150 nan 0.000 0.520 185 V N 2.112 122.024 119.914 -0.004 0.000 2.628 185 V HA 0.764 4.884 4.120 -0.001 0.000 0.306 185 V C 0.273 176.335 176.094 -0.053 0.000 1.045 185 V CA -0.402 61.900 62.300 0.003 0.000 0.905 185 V CB 1.881 33.758 31.823 0.090 0.000 0.997 185 V HN 1.059 nan 8.190 nan 0.000 0.436 186 S N 2.268 117.938 115.700 -0.050 0.000 2.605 186 S HA 0.847 5.316 4.470 -0.001 0.000 0.308 186 S C -0.583 173.945 174.600 -0.121 0.000 1.113 186 S CA -0.293 57.828 58.200 -0.131 0.000 1.049 186 S CB 1.656 64.742 63.200 -0.190 0.000 1.001 186 S HN 1.445 nan 8.310 nan 0.000 0.480 187 A N 4.928 127.646 122.820 -0.170 0.000 2.285 187 A HA 0.764 5.083 4.320 -0.001 0.000 0.310 187 A C 0.632 177.981 177.584 -0.391 0.000 1.266 187 A CA -0.793 51.066 52.037 -0.297 0.000 0.832 187 A CB -0.391 18.550 19.000 -0.099 0.000 1.163 187 A HN 1.413 nan 8.150 nan 0.000 0.499 188 L N 0.430 121.335 121.223 -0.530 0.000 5.895 188 L HA -0.347 3.993 4.340 -0.001 0.000 0.053 188 L C 1.356 178.057 176.870 -0.282 0.000 2.741 188 L CA 1.766 56.367 54.840 -0.399 0.000 1.500 188 L CB -0.893 40.956 42.059 -0.350 0.000 2.928 188 L HN 0.770 nan 8.230 nan 0.000 1.023 189 E N 0.531 120.604 120.200 -0.212 0.000 2.437 189 E HA 0.095 4.445 4.350 -0.001 0.000 0.189 189 E C 0.087 176.594 176.600 -0.155 0.000 1.054 189 E CA -0.056 56.252 56.400 -0.152 0.000 0.874 189 E CB 0.348 29.992 29.700 -0.094 0.000 1.011 189 E HN 0.211 nan 8.360 nan 0.000 0.474 190 Q N 0.151 119.827 119.800 -0.207 0.000 2.297 190 Q HA 0.680 5.019 4.340 -0.001 0.000 0.269 190 Q C -0.923 174.912 176.000 -0.276 0.000 1.051 190 Q CA -0.738 54.949 55.803 -0.193 0.000 0.869 190 Q CB 2.400 31.051 28.738 -0.145 0.000 1.346 190 Q HN 0.079 nan 8.270 nan 0.000 0.457 191 A N 2.181 124.847 122.820 -0.257 0.000 2.497 191 A HA 0.597 4.917 4.320 -0.001 0.000 0.280 191 A C -1.109 176.320 177.584 -0.259 0.000 1.065 191 A CA -0.472 51.388 52.037 -0.296 0.000 0.781 191 A CB 0.552 19.300 19.000 -0.420 0.000 1.289 191 A HN 0.579 nan 8.150 nan 0.000 0.415 192 I N 2.824 123.238 120.570 -0.261 0.000 2.569 192 I HA 0.490 4.660 4.170 -0.001 0.000 0.296 192 I C -0.517 175.353 176.117 -0.412 0.000 1.028 192 I CA -0.710 60.377 61.300 -0.355 0.000 1.082 192 I CB 2.149 39.878 38.000 -0.453 0.000 1.264 192 I HN 0.512 nan 8.210 nan 0.000 0.429 193 I N 5.081 125.423 120.570 -0.381 0.000 2.392 193 I HA 0.332 4.501 4.170 -0.001 0.000 0.295 193 I C -1.139 174.789 176.117 -0.315 0.000 0.985 193 I CA -0.571 60.599 61.300 -0.216 0.000 1.221 193 I CB 1.316 39.286 38.000 -0.051 0.000 1.366 193 I HN 0.379 nan 8.210 nan 0.000 0.467 194 Y N 4.281 124.591 120.300 0.017 0.000 2.429 194 Y HA 0.514 5.064 4.550 -0.000 0.000 0.342 194 Y C -0.016 175.890 175.900 0.010 0.000 1.004 194 Y CA -0.618 57.478 58.100 -0.007 0.000 1.075 194 Y CB 1.774 40.186 38.460 -0.079 0.000 1.214 194 Y HN 0.455 nan 8.280 nan 0.000 0.455 195 Q N 1.615 121.547 119.800 0.221 0.000 2.423 195 Q HA 0.566 4.906 4.340 -0.001 0.000 0.278 195 Q C -1.149 174.940 176.000 0.148 0.000 1.097 195 Q CA -1.349 54.545 55.803 0.153 0.000 0.809 195 Q CB 2.034 30.858 28.738 0.143 0.000 1.391 195 Q HN 0.661 nan 8.270 nan 0.000 0.428 196 R N 0.380 120.950 120.500 0.117 0.000 2.490 196 R HA 0.474 4.813 4.340 -0.001 0.000 0.280 196 R C -0.214 176.175 176.300 0.149 0.000 1.077 196 R CA 0.614 56.777 56.100 0.105 0.000 1.065 196 R CB 0.856 31.209 30.300 0.089 0.000 1.003 196 R HN 0.694 nan 8.270 nan 0.000 0.470 197 G N 1.601 110.505 108.800 0.174 0.000 2.511 197 G HA2 0.175 4.134 3.960 -0.001 0.000 0.316 197 G HA3 0.175 4.134 3.960 -0.001 0.000 0.316 197 G C -0.149 174.838 174.900 0.144 0.000 1.210 197 G CA -0.590 44.657 45.100 0.245 0.000 0.969 197 G HN 0.536 nan 8.290 nan 0.000 0.492 198 K N 0.441 120.916 120.400 0.125 0.000 2.147 198 K HA -0.083 4.237 4.320 -0.001 0.000 0.205 198 K C 1.605 178.254 176.600 0.082 0.000 1.049 198 K CA 1.347 57.686 56.287 0.087 0.000 0.936 198 K CB -0.056 32.485 32.500 0.068 0.000 0.722 198 K HN 0.735 nan 8.250 nan 0.000 0.446 199 D N -0.296 120.166 120.400 0.103 0.000 2.336 199 D HA 0.008 4.648 4.640 -0.001 0.000 0.229 199 D C 0.991 177.324 176.300 0.055 0.000 1.061 199 D CA 0.697 54.745 54.000 0.081 0.000 0.875 199 D CB -0.100 40.762 40.800 0.104 0.000 0.904 199 D HN 0.225 nan 8.370 nan 0.000 0.525 200 G N 0.812 109.646 108.800 0.056 0.000 2.153 200 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.252 200 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.252 200 G C 0.043 174.940 174.900 -0.005 0.000 0.994 200 G CA 0.450 45.569 45.100 0.031 0.000 0.698 200 G HN 0.470 nan 8.290 nan 0.000 0.521 201 K N -0.489 119.888 120.400 -0.038 0.000 2.267 201 K HA 0.721 5.041 4.320 -0.001 0.000 0.246 201 K C 0.674 177.119 176.600 -0.258 0.000 0.954 201 K CA -1.046 55.154 56.287 -0.147 0.000 0.824 201 K CB 1.792 34.183 32.500 -0.181 0.000 1.167 201 K HN 0.095 nan 8.250 nan 0.000 0.431 202 L N 2.453 123.507 121.223 -0.282 0.000 2.464 202 L HA 0.230 4.569 4.340 -0.001 0.000 0.264 202 L C 0.134 176.763 176.870 -0.402 0.000 1.199 202 L CA 0.052 54.742 54.840 -0.249 0.000 0.818 202 L CB 0.236 42.135 42.059 -0.266 0.000 1.102 202 L HN 0.528 nan 8.230 nan 0.000 0.473 203 H N -0.073 119.061 119.070 0.107 0.000 3.037 203 H HA 0.272 4.827 4.556 -0.001 0.000 0.355 203 H C -1.151 174.343 175.328 0.276 0.000 1.263 203 H CA -0.604 55.536 56.048 0.152 0.000 1.129 203 H CB 2.182 31.999 29.762 0.092 0.000 1.861 203 H HN 0.152 nan 8.280 nan 0.000 0.546 204 V N 2.081 122.202 119.914 0.345 0.000 2.372 204 V HA 0.172 4.292 4.120 -0.001 0.000 0.261 204 V C 1.215 177.339 176.094 0.050 0.000 1.055 204 V CA 0.273 62.639 62.300 0.111 0.000 0.930 204 V CB 0.426 32.267 31.823 0.029 0.000 1.031 204 V HN 0.939 nan 8.190 nan 0.000 0.479 205 A N 4.104 126.936 122.820 0.021 0.000 2.030 205 A HA 0.716 5.035 4.320 -0.001 0.000 0.215 205 A C 1.042 178.619 177.584 -0.012 0.000 1.164 205 A CA 1.007 53.061 52.037 0.029 0.000 0.697 205 A CB 0.132 19.173 19.000 0.069 0.000 0.827 205 A HN 1.366 nan 8.150 nan 0.000 0.457 206 A N -1.491 121.288 122.820 -0.069 0.000 2.489 206 A HA 0.582 4.902 4.320 -0.001 0.000 0.293 206 A C -1.404 176.093 177.584 -0.145 0.000 1.004 206 A CA -0.785 51.204 52.037 -0.081 0.000 0.626 206 A CB 0.445 19.415 19.000 -0.049 0.000 1.345 206 A HN 0.121 nan 8.150 nan 0.000 0.447 207 K N 0.075 120.394 120.400 -0.134 0.000 2.385 207 K HA 0.700 5.019 4.320 -0.001 0.000 0.248 207 K C -1.364 175.122 176.600 -0.190 0.000 0.955 207 K CA -0.648 55.536 56.287 -0.172 0.000 0.816 207 K CB 2.259 34.680 32.500 -0.130 0.000 1.250 207 K HN 0.506 nan 8.250 nan 0.000 0.434 208 L N 4.095 125.150 121.223 -0.281 0.000 2.272 208 L HA 0.334 4.673 4.340 -0.001 0.000 0.284 208 L C -2.016 174.787 176.870 -0.113 0.000 1.045 208 L CA -1.868 52.704 54.840 -0.447 0.000 0.842 208 L CB 0.579 42.045 42.059 -0.989 0.000 1.224 208 L HN 0.324 nan 8.230 nan 0.000 0.430 209 P HA 0.265 nan 4.420 nan 0.000 0.277 209 P C 0.605 177.952 177.300 0.078 0.000 1.240 209 P CA 0.156 63.301 63.100 0.074 0.000 0.798 209 P CB 1.985 33.713 31.700 0.047 0.000 0.979 210 G N 0.593 109.389 108.800 -0.007 0.000 2.229 210 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.189 210 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.189 210 G C -0.256 174.505 174.900 -0.233 0.000 1.000 210 G CA -0.401 44.622 45.100 -0.129 0.000 0.663 210 G HN 0.677 nan 8.290 nan 0.000 0.493 211 H N 0.755 119.821 119.070 -0.007 0.000 2.610 211 H HA 0.586 5.142 4.556 -0.000 0.000 0.336 211 H C 1.199 176.495 175.328 -0.053 0.000 1.087 211 H CA 0.486 56.512 56.048 -0.037 0.000 1.405 211 H CB 1.315 31.040 29.762 -0.062 0.000 1.460 211 H HN 0.222 nan 8.280 nan 0.000 0.538 212 K N 1.116 121.534 120.400 0.029 0.000 2.354 212 K HA 0.218 4.538 4.320 -0.001 0.000 0.194 212 K C 0.145 176.733 176.600 -0.020 0.000 1.045 212 K CA 0.232 56.514 56.287 -0.008 0.000 1.026 212 K CB 0.847 33.331 32.500 -0.028 0.000 0.866 212 K HN 0.320 nan 8.250 nan 0.000 0.530 213 S N -0.011 115.676 115.700 -0.021 0.000 2.900 213 S HA 0.441 4.911 4.470 -0.001 0.000 0.320 213 S C -0.999 173.545 174.600 -0.094 0.000 1.130 213 S CA -0.774 57.389 58.200 -0.062 0.000 0.863 213 S CB 0.771 63.924 63.200 -0.078 0.000 1.295 213 S HN -0.084 nan 8.310 nan 0.000 0.596 214 L N 1.492 122.629 121.223 -0.143 0.000 2.467 214 L HA 0.353 4.693 4.340 -0.001 0.000 0.270 214 L C -0.207 176.534 176.870 -0.215 0.000 1.205 214 L CA 0.688 55.409 54.840 -0.199 0.000 0.828 214 L CB -0.319 41.609 42.059 -0.219 0.000 1.101 214 L HN 0.451 nan 8.230 nan 0.000 0.479 215 I N 3.045 123.466 120.570 -0.249 0.000 2.310 215 I HA 0.226 4.396 4.170 -0.001 0.000 0.287 215 I C 0.952 176.944 176.117 -0.209 0.000 1.073 215 I CA -0.648 60.509 61.300 -0.237 0.000 1.216 215 I CB 0.722 38.529 38.000 -0.321 0.000 1.415 215 I HN 0.587 nan 8.210 nan 0.000 0.480 216 R N 2.223 122.578 120.500 -0.241 0.000 2.094 216 R HA -0.051 4.288 4.340 -0.001 0.000 0.239 216 R C 0.800 177.065 176.300 -0.058 0.000 1.137 216 R CA 0.891 56.863 56.100 -0.213 0.000 0.943 216 R CB -0.340 29.717 30.300 -0.406 0.000 0.850 216 R HN 0.545 nan 8.270 nan 0.000 0.433 217 S N -0.935 114.737 115.700 -0.047 0.000 2.541 217 S HA 0.660 5.130 4.470 -0.001 0.000 0.271 217 S C -1.367 173.240 174.600 0.011 0.000 1.133 217 S CA -0.779 57.432 58.200 0.017 0.000 0.876 217 S CB 1.268 64.505 63.200 0.062 0.000 1.105 217 S HN 0.208 nan 8.310 nan 0.000 0.470 218 I N 3.249 123.846 120.570 0.045 0.000 2.644 218 I HA 0.677 4.846 4.170 -0.001 0.000 0.291 218 I C -1.386 174.816 176.117 0.142 0.000 1.180 218 I CA -0.131 61.205 61.300 0.059 0.000 1.040 218 I CB 1.910 39.908 38.000 -0.003 0.000 1.255 218 I HN 0.795 nan 8.210 nan 0.000 0.422 219 S N 6.327 122.158 115.700 0.219 0.000 2.540 219 S HA 0.481 4.951 4.470 -0.001 0.000 0.275 219 S C -1.285 173.578 174.600 0.438 0.000 1.123 219 S CA -0.716 57.693 58.200 0.348 0.000 0.907 219 S CB 1.803 65.243 63.200 0.399 0.000 1.081 219 S HN 0.722 nan 8.310 nan 0.000 0.476 220 W N 2.246 123.655 121.300 0.181 0.000 2.303 220 W HA 0.673 5.333 4.660 -0.000 0.000 0.334 220 W C -0.071 176.347 176.519 -0.169 0.000 1.197 220 W CA -0.444 56.921 57.345 0.033 0.000 1.262 220 W CB 1.666 31.142 29.460 0.027 0.000 1.153 220 W HN 1.017 nan 8.180 nan 0.000 0.596 221 A N 5.629 128.347 122.820 -0.171 0.000 2.325 221 A HA 0.607 4.926 4.320 -0.001 0.000 0.333 221 A C -2.462 174.980 177.584 -0.237 0.000 1.155 221 A CA -1.667 49.950 52.037 -0.700 0.000 0.814 221 A CB 0.937 18.867 19.000 -1.782 0.000 1.206 221 A HN 0.315 nan 8.150 nan 0.000 0.482 222 P HA 0.063 nan 4.420 nan 0.000 0.263 222 P C 0.098 177.314 177.300 -0.140 0.000 1.247 222 P CA 0.290 63.325 63.100 -0.107 0.000 0.876 222 P CB 0.231 31.900 31.700 -0.051 0.000 0.928 223 S N 3.607 119.231 115.700 -0.126 0.000 4.085 223 S HA 0.167 4.637 4.470 -0.001 0.000 0.189 223 S C 0.407 174.967 174.600 -0.067 0.000 1.392 223 S CA -0.465 57.644 58.200 -0.151 0.000 0.972 223 S CB -1.127 61.975 63.200 -0.164 0.000 1.482 223 S HN 0.308 nan 8.310 nan 0.000 0.446 224 I N 2.387 122.932 120.570 -0.041 0.000 2.308 224 I HA 0.412 4.582 4.170 -0.001 0.000 0.293 224 I C 1.367 177.517 176.117 0.054 0.000 1.078 224 I CA 0.195 61.507 61.300 0.020 0.000 1.292 224 I CB 0.078 38.090 38.000 0.020 0.000 1.423 224 I HN 0.735 nan 8.210 nan 0.000 0.493 225 G N 5.422 114.281 108.800 0.098 0.000 2.213 225 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.226 225 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.226 225 G C 0.232 175.219 174.900 0.146 0.000 0.992 225 G CA -0.452 44.717 45.100 0.115 0.000 0.632 225 G HN 0.566 nan 8.290 nan 0.000 0.511 226 R N -0.724 119.855 120.500 0.131 0.000 2.912 226 R HA 0.636 4.976 4.340 -0.001 0.000 0.262 226 R C 0.447 176.883 176.300 0.226 0.000 1.057 226 R CA -0.804 55.413 56.100 0.196 0.000 0.981 226 R CB 0.852 31.221 30.300 0.114 0.000 1.201 226 R HN 0.287 nan 8.270 nan 0.000 0.484 227 W N 1.484 122.871 121.300 0.144 0.000 2.699 227 W HA 0.060 4.720 4.660 -0.001 0.000 0.267 227 W C -0.223 176.374 176.519 0.129 0.000 1.182 227 W CA 0.284 57.707 57.345 0.130 0.000 1.453 227 W CB 0.262 29.809 29.460 0.145 0.000 1.054 227 W HN 0.570 nan 8.180 nan 0.000 0.595 228 Y N 3.092 123.503 120.300 0.185 0.000 2.610 228 Y HA 0.253 4.802 4.550 -0.001 0.000 0.332 228 Y C 0.288 176.196 175.900 0.014 0.000 1.201 228 Y CA -0.485 57.664 58.100 0.082 0.000 1.465 228 Y CB -0.186 38.341 38.460 0.111 0.000 1.283 228 Y HN -0.108 nan 8.280 nan 0.000 0.563 229 Q N 3.565 123.306 119.800 -0.097 0.000 2.199 229 Q HA 0.620 4.960 4.340 -0.001 0.000 0.232 229 Q C -1.014 174.857 176.000 -0.214 0.000 0.969 229 Q CA -0.788 54.923 55.803 -0.152 0.000 0.925 229 Q CB 2.144 30.931 28.738 0.082 0.000 1.198 229 Q HN 0.934 nan 8.270 nan 0.000 0.494 230 L N 1.919 122.938 121.223 -0.340 0.000 2.464 230 L HA 0.572 4.912 4.340 -0.001 0.000 0.266 230 L C -0.754 175.862 176.870 -0.423 0.000 0.965 230 L CA -0.590 54.088 54.840 -0.269 0.000 0.833 230 L CB 1.810 43.748 42.059 -0.201 0.000 1.296 230 L HN 0.552 nan 8.230 nan 0.000 0.405 231 I N 0.570 120.990 120.570 -0.250 0.000 2.534 231 I HA 0.854 5.024 4.170 -0.001 0.000 0.288 231 I C -0.512 175.692 176.117 0.145 0.000 1.077 231 I CA -0.652 60.546 61.300 -0.170 0.000 1.051 231 I CB 1.990 39.658 38.000 -0.553 0.000 1.234 231 I HN 0.544 nan 8.210 nan 0.000 0.425 232 A N 4.066 127.066 122.820 0.300 0.000 2.293 232 A HA 0.859 5.179 4.320 -0.001 0.000 0.302 232 A C -0.104 177.553 177.584 0.121 0.000 1.119 232 A CA -0.456 51.685 52.037 0.173 0.000 0.823 232 A CB 1.263 20.267 19.000 0.006 0.000 1.097 232 A HN 0.765 nan 8.150 nan 0.000 0.491 233 T N 0.727 115.351 114.554 0.116 0.000 2.841 233 T HA 0.585 4.935 4.350 -0.001 0.000 0.285 233 T C 0.027 174.758 174.700 0.051 0.000 0.991 233 T CA 0.006 62.181 62.100 0.124 0.000 0.966 233 T CB 1.508 70.599 68.868 0.371 0.000 0.962 233 T HN 1.032 nan 8.240 nan 0.000 0.438 234 G N 1.378 110.181 108.800 0.005 0.000 2.415 234 G HA2 0.509 4.468 3.960 -0.001 0.000 0.317 234 G HA3 0.509 4.468 3.960 -0.001 0.000 0.317 234 G C -0.208 174.649 174.900 -0.071 0.000 1.152 234 G CA -0.307 44.771 45.100 -0.036 0.000 0.956 234 G HN 0.876 nan 8.290 nan 0.000 0.458 235 C N 3.269 122.537 119.300 -0.053 0.000 2.399 235 C HA 0.563 5.023 4.460 -0.001 0.000 0.348 235 C C 1.826 176.712 174.990 -0.173 0.000 1.183 235 C CA -0.773 58.201 59.018 -0.073 0.000 2.023 235 C CB 1.781 29.553 27.740 0.054 0.000 2.361 235 C HN 0.813 nan 8.230 nan 0.000 0.521 236 K N 1.243 121.519 120.400 -0.208 0.000 2.211 236 K HA -0.107 4.213 4.320 -0.001 0.000 0.203 236 K C 1.247 177.762 176.600 -0.142 0.000 1.050 236 K CA 2.312 58.447 56.287 -0.253 0.000 0.945 236 K CB -0.252 32.106 32.500 -0.237 0.000 0.732 236 K HN 0.926 nan 8.250 nan 0.000 0.451 237 D N -1.207 119.139 120.400 -0.089 0.000 2.350 237 D HA -0.045 4.595 4.640 -0.001 0.000 0.216 237 D C 0.932 177.210 176.300 -0.035 0.000 0.968 237 D CA 0.987 54.956 54.000 -0.053 0.000 0.894 237 D CB -0.159 40.616 40.800 -0.041 0.000 0.909 237 D HN 0.271 nan 8.370 nan 0.000 0.520 238 G N -0.264 108.511 108.800 -0.042 0.000 2.164 238 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.212 238 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.212 238 G C -0.231 174.685 174.900 0.028 0.000 1.031 238 G CA -0.351 44.751 45.100 0.004 0.000 0.730 238 G HN 0.443 nan 8.290 nan 0.000 0.501 239 R N -0.739 119.758 120.500 -0.005 0.000 2.564 239 R HA 0.579 4.919 4.340 -0.001 0.000 0.284 239 R C 0.130 176.403 176.300 -0.045 0.000 1.031 239 R CA -0.900 55.187 56.100 -0.023 0.000 0.904 239 R CB 1.645 31.904 30.300 -0.068 0.000 1.199 239 R HN 0.238 nan 8.270 nan 0.000 0.443 240 I N 2.723 123.250 120.570 -0.072 0.000 2.532 240 I HA 0.398 4.568 4.170 -0.001 0.000 0.292 240 I C 0.098 176.086 176.117 -0.214 0.000 1.014 240 I CA -0.473 60.745 61.300 -0.137 0.000 1.340 240 I CB 1.008 38.861 38.000 -0.244 0.000 1.422 240 I HN 0.369 nan 8.210 nan 0.000 0.528 241 R N 6.042 126.439 120.500 -0.172 0.000 2.574 241 R HA 0.687 5.027 4.340 -0.001 0.000 0.288 241 R C -1.337 174.809 176.300 -0.256 0.000 1.004 241 R CA -0.623 55.310 56.100 -0.279 0.000 0.895 241 R CB 2.314 32.519 30.300 -0.159 0.000 1.191 241 R HN 0.513 nan 8.270 nan 0.000 0.444 242 I N 3.547 123.825 120.570 -0.485 0.000 2.418 242 I HA 0.392 4.562 4.170 -0.001 0.000 0.287 242 I C -0.956 174.928 176.117 -0.388 0.000 1.008 242 I CA -0.663 60.441 61.300 -0.327 0.000 1.104 242 I CB 1.092 38.761 38.000 -0.551 0.000 1.264 242 I HN 0.367 nan 8.210 nan 0.000 0.438 243 F N 4.830 124.704 119.950 -0.126 0.000 2.458 243 F HA 0.452 4.979 4.527 -0.000 0.000 0.330 243 F C 0.419 176.180 175.800 -0.066 0.000 1.082 243 F CA -0.901 57.039 58.000 -0.101 0.000 0.995 243 F CB 1.342 40.266 39.000 -0.127 0.000 1.170 243 F HN 0.269 nan 8.300 nan 0.000 0.478 244 K N 4.359 124.850 120.400 0.151 0.000 2.473 244 K HA 0.501 4.820 4.320 -0.001 0.000 0.246 244 K C -1.321 175.361 176.600 0.137 0.000 1.011 244 K CA -0.227 56.164 56.287 0.173 0.000 0.984 244 K CB 0.214 32.828 32.500 0.190 0.000 1.250 244 K HN 0.666 nan 8.250 nan 0.000 0.454 245 I N 3.903 124.517 120.570 0.073 0.000 2.301 245 I HA 0.126 4.296 4.170 -0.001 0.000 0.292 245 I C -0.027 176.155 176.117 0.108 0.000 1.046 245 I CA -0.371 60.958 61.300 0.049 0.000 1.282 245 I CB 1.386 39.355 38.000 -0.051 0.000 1.409 245 I HN 0.412 nan 8.210 nan 0.000 0.484 246 T N 5.153 119.792 114.554 0.142 0.000 2.867 246 T HA 0.380 4.730 4.350 -0.001 0.000 0.282 246 T C -0.220 174.593 174.700 0.188 0.000 1.000 246 T CA -0.773 61.448 62.100 0.202 0.000 1.042 246 T CB 1.269 70.264 68.868 0.211 0.000 0.973 246 T HN 0.673 nan 8.240 nan 0.000 0.465 247 E N 1.699 122.056 120.200 0.261 0.000 2.186 247 E HA 0.458 4.808 4.350 -0.001 0.000 0.255 247 E C -0.323 176.492 176.600 0.358 0.000 0.881 247 E CA -0.990 55.568 56.400 0.263 0.000 0.752 247 E CB 1.277 31.096 29.700 0.198 0.000 1.176 247 E HN 0.371 nan 8.360 nan 0.000 0.421 291 N N 1.533 120.262 118.700 0.048 0.000 2.073 291 N HA 0.118 4.858 4.740 -0.001 0.000 0.227 291 N C -0.872 174.689 175.510 0.085 0.000 1.367 291 N CA -0.213 52.878 53.050 0.068 0.000 0.775 291 N CB 0.202 38.738 38.487 0.082 0.000 1.234 291 N HN 0.470 nan 8.380 nan 0.000 0.512 292 L N 1.326 122.591 121.223 0.070 0.000 2.309 292 L HA 0.442 4.782 4.340 -0.001 0.000 0.282 292 L C -0.171 176.735 176.870 0.060 0.000 1.036 292 L CA -0.496 54.389 54.840 0.075 0.000 0.806 292 L CB 1.968 44.065 42.059 0.064 0.000 1.220 292 L HN -0.057 nan 8.230 nan 0.000 0.429 293 Q N 2.236 122.079 119.800 0.071 0.000 2.316 293 Q HA 0.530 4.870 4.340 -0.001 0.000 0.264 293 Q C -1.271 174.765 176.000 0.060 0.000 0.987 293 Q CA -0.658 55.182 55.803 0.062 0.000 0.852 293 Q CB 3.053 31.834 28.738 0.072 0.000 1.287 293 Q HN 0.345 nan 8.270 nan 0.000 0.448 294 V N 2.689 122.635 119.914 0.054 0.000 2.378 294 V HA 0.317 4.437 4.120 -0.001 0.000 0.288 294 V C -0.335 175.818 176.094 0.097 0.000 1.016 294 V CA -0.638 61.707 62.300 0.075 0.000 0.840 294 V CB 1.543 33.398 31.823 0.052 0.000 0.994 294 V HN 0.722 nan 8.190 nan 0.000 0.431 295 E N 2.898 123.161 120.200 0.105 0.000 2.202 295 E HA 0.503 4.852 4.350 -0.001 0.000 0.272 295 E C -1.283 175.316 176.600 -0.002 0.000 0.951 295 E CA -1.048 55.382 56.400 0.050 0.000 0.813 295 E CB 2.757 32.475 29.700 0.030 0.000 1.151 295 E HN 0.469 nan 8.360 nan 0.000 0.398 296 L N 4.610 125.760 121.223 -0.122 0.000 2.262 296 L HA 0.223 4.562 4.340 -0.001 0.000 0.288 296 L C -0.003 176.703 176.870 -0.273 0.000 1.035 296 L CA 0.309 54.924 54.840 -0.376 0.000 0.820 296 L CB 0.336 42.169 42.059 -0.377 0.000 1.204 296 L HN 0.699 nan 8.230 nan 0.000 0.424 297 L N 1.885 122.943 121.223 -0.276 0.000 2.056 297 L HA 0.150 4.490 4.340 -0.001 0.000 0.202 297 L C 0.880 177.656 176.870 -0.157 0.000 1.086 297 L CA 0.615 55.377 54.840 -0.131 0.000 0.758 297 L CB -0.146 41.907 42.059 -0.011 0.000 0.912 297 L HN 0.614 nan 8.230 nan 0.000 0.446 298 S N -1.817 113.732 115.700 -0.252 0.000 2.798 298 S HA 0.510 4.979 4.470 -0.001 0.000 0.312 298 S C -0.950 173.363 174.600 -0.477 0.000 1.122 298 S CA -0.550 57.467 58.200 -0.304 0.000 0.949 298 S CB 2.478 65.577 63.200 -0.168 0.000 1.235 298 S HN 0.205 nan 8.310 nan 0.000 0.552 299 E N 0.421 120.215 120.200 -0.677 0.000 2.481 299 E HA 0.260 4.609 4.350 -0.001 0.000 0.301 299 E C -2.205 173.900 176.600 -0.826 0.000 0.948 299 E CA -0.432 55.619 56.400 -0.582 0.000 0.804 299 E CB 0.728 30.186 29.700 -0.403 0.000 1.265 299 E HN 0.707 nan 8.360 nan 0.000 0.406 300 H N 3.369 122.295 119.070 -0.241 0.000 2.782 300 H HA 0.144 4.700 4.556 -0.001 0.000 0.347 300 H C -0.526 174.764 175.328 -0.063 0.000 1.038 300 H CA -0.518 55.436 56.048 -0.156 0.000 1.255 300 H CB 1.756 31.343 29.762 -0.293 0.000 1.623 300 H HN 0.669 nan 8.280 nan 0.000 0.525 301 D N 1.160 121.619 120.400 0.098 0.000 2.360 301 D HA -0.076 4.563 4.640 -0.001 0.000 0.210 301 D C 0.148 176.517 176.300 0.116 0.000 1.047 301 D CA -0.056 53.994 54.000 0.083 0.000 0.854 301 D CB 0.241 41.067 40.800 0.043 0.000 0.936 301 D HN 0.338 nan 8.370 nan 0.000 0.514 302 D N 0.986 121.468 120.400 0.136 0.000 2.432 302 D HA -0.232 4.408 4.640 -0.001 0.000 0.200 302 D C 1.520 177.809 176.300 -0.019 0.000 1.021 302 D CA 1.237 55.273 54.000 0.061 0.000 0.936 302 D CB -0.235 40.619 40.800 0.090 0.000 0.881 302 D HN 0.440 nan 8.370 nan 0.000 0.459 303 H N -0.305 118.845 119.070 0.132 0.000 2.535 303 H HA 0.086 4.642 4.556 -0.000 0.000 0.273 303 H C 0.879 176.254 175.328 0.078 0.000 0.983 303 H CA 0.729 56.840 56.048 0.106 0.000 1.238 303 H CB 0.256 30.087 29.762 0.116 0.000 1.412 303 H HN 0.142 nan 8.280 nan 0.000 0.562 304 N N -0.374 118.426 118.700 0.167 0.000 2.690 304 N HA -0.176 4.564 4.740 -0.001 0.000 0.249 304 N C 1.069 176.641 175.510 0.104 0.000 1.125 304 N CA 1.030 54.145 53.050 0.109 0.000 0.794 304 N CB -1.139 37.400 38.487 0.087 0.000 1.152 304 N HN 0.573 nan 8.380 nan 0.000 0.571 305 G N -0.574 108.300 108.800 0.124 0.000 3.009 305 G HA2 0.410 4.370 3.960 -0.001 0.000 0.183 305 G HA3 0.410 4.370 3.960 -0.001 0.000 0.183 305 G C -0.990 173.950 174.900 0.067 0.000 1.613 305 G CA -0.149 45.012 45.100 0.102 0.000 0.910 305 G HN 0.173 nan 8.290 nan 0.000 0.785 306 E N -0.255 119.983 120.200 0.063 0.000 2.290 306 E HA 0.470 4.819 4.350 -0.001 0.000 0.274 306 E C -1.421 175.103 176.600 -0.125 0.000 0.889 306 E CA -0.598 55.750 56.400 -0.086 0.000 0.760 306 E CB 3.245 32.820 29.700 -0.207 0.000 1.206 306 E HN 0.121 nan 8.360 nan 0.000 0.419 307 V N 3.516 123.322 119.914 -0.180 0.000 2.405 307 V HA 0.041 4.161 4.120 -0.001 0.000 0.264 307 V C -0.027 175.939 176.094 -0.214 0.000 1.048 307 V CA 0.135 62.349 62.300 -0.143 0.000 0.966 307 V CB -0.064 31.718 31.823 -0.069 0.000 1.015 307 V HN 0.807 nan 8.190 nan 0.000 0.477 308 W N 2.500 123.750 121.300 -0.083 0.000 2.580 308 W HA 0.165 4.824 4.660 -0.001 0.000 0.287 308 W C 1.418 177.922 176.519 -0.025 0.000 1.175 308 W CA 0.559 57.878 57.345 -0.043 0.000 1.409 308 W CB 0.286 29.719 29.460 -0.044 0.000 1.101 308 W HN 0.518 nan 8.180 nan 0.000 0.558 309 S N 0.449 116.265 115.700 0.194 0.000 2.605 309 S HA 0.541 5.011 4.470 -0.001 0.000 0.308 309 S C -1.428 173.210 174.600 0.064 0.000 1.113 309 S CA -0.720 57.554 58.200 0.123 0.000 1.049 309 S CB 1.135 64.407 63.200 0.121 0.000 1.001 309 S HN -0.151 nan 8.310 nan 0.000 0.480 310 V N 4.754 124.692 119.914 0.040 0.000 2.444 310 V HA 0.830 4.949 4.120 -0.001 0.000 0.294 310 V C -0.454 175.624 176.094 -0.026 0.000 1.022 310 V CA -0.055 62.235 62.300 -0.017 0.000 0.850 310 V CB 1.530 33.321 31.823 -0.052 0.000 0.992 310 V HN 0.901 nan 8.190 nan 0.000 0.426 311 S N 5.688 121.344 115.700 -0.072 0.000 2.570 311 S HA 0.747 5.217 4.470 -0.001 0.000 0.286 311 S C -1.376 173.147 174.600 -0.129 0.000 1.099 311 S CA -0.575 57.611 58.200 -0.023 0.000 0.913 311 S CB 1.332 64.566 63.200 0.057 0.000 1.085 311 S HN 0.733 nan 8.310 nan 0.000 0.480 312 W N 2.443 123.810 121.300 0.112 0.000 2.497 312 W HA 0.477 5.137 4.660 0.000 0.000 0.359 312 W C 0.976 177.546 176.519 0.084 0.000 1.131 312 W CA -0.571 56.843 57.345 0.114 0.000 1.280 312 W CB 0.722 30.257 29.460 0.124 0.000 1.319 312 W HN 0.710 nan 8.180 nan 0.000 0.626 313 N N 0.783 119.755 118.700 0.454 0.000 2.294 313 N HA 0.018 4.757 4.740 -0.001 0.000 0.248 313 N C 0.847 176.481 175.510 0.205 0.000 1.300 313 N CA -0.217 52.986 53.050 0.255 0.000 0.925 313 N CB 0.768 39.409 38.487 0.258 0.000 1.188 313 N HN 0.575 nan 8.380 nan 0.000 0.512 314 L N -1.194 120.091 121.223 0.103 0.000 2.554 314 L HA 0.221 4.561 4.340 -0.001 0.000 0.226 314 L C 1.446 178.345 176.870 0.048 0.000 1.137 314 L CA 0.903 55.776 54.840 0.054 0.000 0.863 314 L CB -0.351 41.695 42.059 -0.023 0.000 0.985 314 L HN 0.600 nan 8.230 nan 0.000 0.451 315 T N -4.662 109.936 114.554 0.072 0.000 3.091 315 T HA 0.463 4.813 4.350 -0.001 0.000 0.277 315 T C 1.149 175.886 174.700 0.061 0.000 0.996 315 T CA 0.076 62.208 62.100 0.053 0.000 0.897 315 T CB 0.058 68.959 68.868 0.055 0.000 1.109 315 T HN 0.573 nan 8.240 nan 0.000 0.534 316 G N 1.102 109.966 108.800 0.107 0.000 2.350 316 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.298 316 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.298 316 G C 0.424 175.462 174.900 0.229 0.000 1.037 316 G CA 0.566 45.716 45.100 0.083 0.000 1.074 316 G HN 0.544 nan 8.290 nan 0.000 0.511 317 T N -0.780 113.963 114.554 0.315 0.000 2.999 317 T HA 0.388 4.738 4.350 -0.001 0.000 0.247 317 T C 1.095 175.997 174.700 0.336 0.000 1.012 317 T CA 0.829 63.089 62.100 0.267 0.000 1.048 317 T CB 0.550 69.516 68.868 0.163 0.000 1.020 317 T HN 0.449 nan 8.240 nan 0.000 0.478 318 I N 1.390 122.184 120.570 0.374 0.000 2.689 318 I HA 0.604 4.773 4.170 -0.001 0.000 0.299 318 I C -1.580 174.672 176.117 0.224 0.000 1.059 318 I CA -1.326 60.146 61.300 0.287 0.000 1.055 318 I CB 2.614 40.712 38.000 0.164 0.000 1.243 318 I HN -0.012 nan 8.210 nan 0.000 0.425 319 L N 4.326 125.591 121.223 0.069 0.000 2.386 319 L HA 0.617 4.956 4.340 -0.001 0.000 0.271 319 L C -0.382 176.512 176.870 0.039 0.000 0.993 319 L CA -0.001 54.661 54.840 -0.296 0.000 0.819 319 L CB 2.072 43.738 42.059 -0.655 0.000 1.294 319 L HN 0.709 nan 8.230 nan 0.000 0.414 320 S N 1.929 117.610 115.700 -0.033 0.000 2.501 320 S HA 0.920 5.390 4.470 -0.001 0.000 0.301 320 S C -0.678 174.002 174.600 0.134 0.000 1.096 320 S CA -0.190 58.069 58.200 0.098 0.000 1.063 320 S CB 1.543 64.770 63.200 0.045 0.000 1.042 320 S HN 0.893 nan 8.310 nan 0.000 0.494 321 S N 1.017 116.884 115.700 0.278 0.000 2.672 321 S HA 0.816 5.286 4.470 -0.001 0.000 0.291 321 S C -0.604 174.127 174.600 0.219 0.000 1.145 321 S CA -0.820 57.553 58.200 0.287 0.000 1.013 321 S CB 1.055 64.571 63.200 0.527 0.000 1.017 321 S HN 1.465 nan 8.310 nan 0.000 0.487 322 A N 2.385 125.207 122.820 0.004 0.000 2.365 322 A HA 1.040 5.360 4.320 -0.001 0.000 0.318 322 A C 0.307 177.785 177.584 -0.177 0.000 1.091 322 A CA -0.395 51.589 52.037 -0.089 0.000 0.763 322 A CB 1.440 20.449 19.000 0.015 0.000 1.248 322 A HN 1.620 nan 8.150 nan 0.000 0.442 323 G N -0.420 108.240 108.800 -0.234 0.000 2.731 323 G HA2 0.461 4.421 3.960 -0.001 0.000 0.309 323 G HA3 0.461 4.421 3.960 -0.001 0.000 0.309 323 G C -0.354 174.604 174.900 0.097 0.000 1.273 323 G CA -0.083 45.020 45.100 0.004 0.000 0.798 323 G HN 0.398 nan 8.290 nan 0.000 0.509 324 D N 0.851 121.369 120.400 0.197 0.000 2.133 324 D HA -0.134 4.506 4.640 -0.001 0.000 0.195 324 D C 1.781 178.132 176.300 0.085 0.000 0.997 324 D CA 1.671 55.755 54.000 0.141 0.000 0.840 324 D CB -0.081 40.821 40.800 0.170 0.000 0.947 324 D HN 0.571 nan 8.370 nan 0.000 0.452 325 D N 0.316 120.785 120.400 0.115 0.000 2.368 325 D HA -0.034 4.606 4.640 -0.001 0.000 0.250 325 D C 1.359 177.714 176.300 0.091 0.000 1.142 325 D CA 0.833 54.904 54.000 0.119 0.000 0.925 325 D CB -0.927 39.985 40.800 0.186 0.000 0.896 325 D HN 0.215 nan 8.370 nan 0.000 0.525 326 G N 0.425 109.256 108.800 0.052 0.000 2.309 326 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.286 326 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.286 326 G C 0.097 175.021 174.900 0.041 0.000 1.002 326 G CA 0.797 45.910 45.100 0.020 0.000 0.786 326 G HN 0.519 nan 8.290 nan 0.000 0.511 327 K N -1.159 119.301 120.400 0.100 0.000 2.267 327 K HA 0.690 5.010 4.320 -0.001 0.000 0.246 327 K C -0.635 176.079 176.600 0.190 0.000 0.954 327 K CA -1.002 55.360 56.287 0.125 0.000 0.824 327 K CB 2.901 35.484 32.500 0.138 0.000 1.167 327 K HN -0.026 nan 8.250 nan 0.000 0.431 328 V N 2.867 122.858 119.914 0.129 0.000 2.376 328 V HA 0.348 4.467 4.120 -0.001 0.000 0.287 328 V C -0.599 175.544 176.094 0.081 0.000 1.015 328 V CA -0.807 61.574 62.300 0.135 0.000 0.834 328 V CB 1.292 33.151 31.823 0.060 0.000 1.001 328 V HN 0.646 nan 8.190 nan 0.000 0.428 329 R N 4.805 125.380 120.500 0.126 0.000 2.474 329 R HA 0.767 5.107 4.340 -0.001 0.000 0.295 329 R C -1.086 175.097 176.300 -0.195 0.000 0.980 329 R CA -0.579 55.428 56.100 -0.155 0.000 0.934 329 R CB 1.635 31.744 30.300 -0.319 0.000 1.101 329 R HN 0.553 nan 8.270 nan 0.000 0.469 330 L N 2.242 123.220 121.223 -0.408 0.000 2.329 330 L HA 0.547 4.886 4.340 -0.001 0.000 0.279 330 L C -1.068 175.528 176.870 -0.457 0.000 1.014 330 L CA -0.768 53.927 54.840 -0.242 0.000 0.814 330 L CB 1.181 43.172 42.059 -0.113 0.000 1.257 330 L HN 0.471 nan 8.230 nan 0.000 0.424 331 W N 2.172 123.476 121.300 0.007 0.000 2.761 331 W HA 0.690 5.350 4.660 -0.001 0.000 0.340 331 W C -0.146 176.454 176.519 0.135 0.000 1.072 331 W CA -0.669 56.723 57.345 0.078 0.000 1.215 331 W CB 1.620 31.172 29.460 0.155 0.000 1.420 331 W HN 0.253 nan 8.180 nan 0.000 0.519 332 K N 1.256 121.820 120.400 0.273 0.000 2.350 332 K HA 0.879 5.199 4.320 -0.001 0.000 0.241 332 K C -0.651 175.847 176.600 -0.171 0.000 0.994 332 K CA -0.713 55.631 56.287 0.095 0.000 0.839 332 K CB 1.766 34.291 32.500 0.042 0.000 1.244 332 K HN 0.538 nan 8.250 nan 0.000 0.443 333 A N 1.181 123.778 122.820 -0.371 0.000 2.295 333 A HA 0.526 4.846 4.320 -0.001 0.000 0.318 333 A C -0.497 176.943 177.584 -0.239 0.000 1.134 333 A CA -0.442 51.189 52.037 -0.677 0.000 0.827 333 A CB 0.875 19.470 19.000 -0.675 0.000 1.136 333 A HN 0.713 nan 8.150 nan 0.000 0.493 334 T N 0.173 114.623 114.554 -0.172 0.000 2.881 334 T HA 0.254 4.604 4.350 -0.001 0.000 0.278 334 T C 0.806 175.536 174.700 0.051 0.000 0.982 334 T CA 0.134 62.230 62.100 -0.007 0.000 0.989 334 T CB 0.402 69.290 68.868 0.034 0.000 1.058 334 T HN 0.540 nan 8.240 nan 0.000 0.529 335 Y N 1.499 121.784 120.300 -0.025 0.000 2.333 335 Y HA -0.119 4.430 4.550 -0.001 0.000 0.290 335 Y C 2.571 178.463 175.900 -0.014 0.000 1.144 335 Y CA 1.689 59.781 58.100 -0.013 0.000 1.228 335 Y CB -0.226 38.231 38.460 -0.006 0.000 0.985 335 Y HN 0.635 nan 8.280 nan 0.000 0.542 336 S N -1.321 114.429 115.700 0.083 0.000 2.558 336 S HA 0.027 4.496 4.470 -0.001 0.000 0.217 336 S C 0.863 175.456 174.600 -0.011 0.000 0.975 336 S CA 0.565 58.778 58.200 0.023 0.000 0.912 336 S CB -0.320 62.916 63.200 0.059 0.000 0.776 336 S HN 0.573 nan 8.310 nan 0.000 0.526 337 N N 0.817 119.507 118.700 -0.016 0.000 2.818 337 N HA -0.163 4.577 4.740 -0.001 0.000 0.250 337 N C -0.546 175.030 175.510 0.109 0.000 1.108 337 N CA 1.086 54.136 53.050 0.000 0.000 0.745 337 N CB -1.407 37.076 38.487 -0.007 0.000 1.104 337 N HN 0.857 nan 8.380 nan 0.000 0.557 338 E N -0.416 119.844 120.200 0.100 0.000 2.250 338 E HA 0.569 4.919 4.350 -0.001 0.000 0.269 338 E C -0.878 175.875 176.600 0.254 0.000 1.018 338 E CA -0.396 56.133 56.400 0.215 0.000 0.873 338 E CB 0.443 30.231 29.700 0.147 0.000 1.134 338 E HN 0.113 nan 8.360 nan 0.000 0.403 339 F N 2.093 122.153 119.950 0.183 0.000 2.420 339 F HA 0.442 4.969 4.527 -0.001 0.000 0.342 339 F C 0.334 176.316 175.800 0.302 0.000 1.113 339 F CA -0.545 57.597 58.000 0.237 0.000 1.059 339 F CB 1.582 40.694 39.000 0.186 0.000 1.128 339 F HN 0.306 nan 8.300 nan 0.000 0.475 340 K N 2.902 123.530 120.400 0.379 0.000 2.345 340 K HA 0.452 4.771 4.320 -0.001 0.000 0.255 340 K C -1.065 175.641 176.600 0.176 0.000 0.934 340 K CA -0.687 55.754 56.287 0.257 0.000 0.801 340 K CB 1.591 34.157 32.500 0.110 0.000 1.137 340 K HN 0.813 nan 8.250 nan 0.000 0.424 341 C N 6.268 125.479 119.300 -0.147 0.000 2.632 341 C HA 0.196 4.656 4.460 -0.001 0.000 0.415 341 C C 1.556 176.321 174.990 -0.376 0.000 1.332 341 C CA -0.353 58.215 59.018 -0.751 0.000 1.874 341 C CB -0.840 26.102 27.740 -1.331 0.000 2.596 341 C HN 1.020 nan 8.230 nan 0.000 0.590 342 M N 4.613 124.017 119.600 -0.326 0.000 2.567 342 M HA 0.275 4.755 4.480 -0.001 0.000 0.261 342 M C 0.482 176.669 176.300 -0.188 0.000 1.180 342 M CA 0.246 55.435 55.300 -0.185 0.000 1.143 342 M CB -0.273 32.265 32.600 -0.104 0.000 1.319 342 M HN 0.642 nan 8.290 nan 0.000 0.490 343 S N -0.528 115.023 115.700 -0.249 0.000 2.615 343 S HA 0.786 5.255 4.470 -0.001 0.000 0.269 343 S C -0.864 173.601 174.600 -0.226 0.000 1.161 343 S CA -0.928 57.157 58.200 -0.192 0.000 0.817 343 S CB 2.534 65.663 63.200 -0.119 0.000 1.131 343 S HN 0.052 nan 8.310 nan 0.000 0.467 344 V N 1.424 121.245 119.914 -0.156 0.000 2.668 344 V HA 0.512 4.632 4.120 -0.001 0.000 0.304 344 V C -0.891 175.162 176.094 -0.068 0.000 1.071 344 V CA -0.533 61.689 62.300 -0.130 0.000 0.894 344 V CB 1.476 33.215 31.823 -0.141 0.000 1.008 344 V HN 0.911 nan 8.190 nan 0.000 0.425 345 I N 2.943 123.490 120.570 -0.039 0.000 2.707 345 I HA 0.757 4.927 4.170 -0.001 0.000 0.309 345 I C 0.445 176.561 176.117 -0.002 0.000 1.001 345 I CA -0.218 61.071 61.300 -0.018 0.000 1.129 345 I CB 2.239 40.233 38.000 -0.011 0.000 1.308 345 I HN 0.704 nan 8.210 nan 0.000 0.466 346 T N 1.713 116.265 114.554 -0.003 0.000 2.564 346 T HA 0.911 5.261 4.350 -0.001 0.000 0.265 346 T C -1.478 173.220 174.700 -0.005 0.000 0.908 346 T CA -0.048 62.054 62.100 0.003 0.000 1.166 346 T CB 1.673 70.542 68.868 0.001 0.000 1.497 346 T HN 0.913 nan 8.240 nan 0.000 0.484 347 A N 0.000 122.817 122.820 -0.005 0.000 2.254 347 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 347 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 347 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 347 A HN 0.000 nan 8.150 nan 0.000 0.486