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 3jqq_1_F DATA FIRST_RESID 5 DATA SEQUENCE NFINLYTVKN PLKCKIVDKI NLVRPNSPNE VYHLEINHNG LFKYLEGHTC DATA SEQUENCE GIIPYYNEXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXQRCARLYS DATA SEQUENCE ISSSNNMENL SVAIKIHKYE XXXXXXXXXN YGYCSGFIKN LKINDDIYLT DATA SEQUENCE GAHGYFNLPN DAIQKNTNFI FIATGTGISP YISFLKKLFA YDKNNLYNRN DATA SEQUENCE SNYTGYITIY YGVYNEDSIL YLNELEYFQK MYPNNINIHY VFSYKQXXXA DATA SEQUENCE TSFYVQDEIY KRKTEFLNLF NXYKCELYIC GKKSIRYKVM DXXXXXXXXX DATA SEQUENCE XXKKKRVHVE VY 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.175 175.510 -0.559 0.000 1.280 5 N CA 0.000 52.776 53.050 -0.457 0.000 0.885 5 N CB 0.000 38.380 38.487 -0.179 0.000 1.341 6 F N 1.352 121.270 119.950 -0.054 0.000 2.746 6 F HA 0.472 4.947 4.527 -0.086 0.000 0.320 6 F C 0.980 176.620 175.800 -0.266 0.000 1.097 6 F CA -0.171 57.736 58.000 -0.155 0.000 1.195 6 F CB 0.248 39.163 39.000 -0.143 0.000 1.056 6 F HN 0.344 nan 8.300 nan 0.000 0.562 7 I N 2.164 122.658 120.570 -0.126 0.000 2.752 7 I HA -0.117 4.002 4.170 -0.085 0.000 0.289 7 I C 0.463 176.459 176.117 -0.203 0.000 1.197 7 I CA 0.490 61.648 61.300 -0.237 0.000 1.432 7 I CB -0.056 37.828 38.000 -0.193 0.000 1.359 7 I HN 0.234 nan 8.210 nan 0.000 0.571 8 N N 4.701 123.233 118.700 -0.281 0.000 2.725 8 N HA -0.208 4.481 4.740 -0.085 0.000 0.251 8 N C 0.589 175.988 175.510 -0.184 0.000 1.031 8 N CA 0.510 53.434 53.050 -0.212 0.000 0.720 8 N CB -0.757 37.649 38.487 -0.136 0.000 0.930 8 N HN 0.588 nan 8.380 nan 0.000 0.543 9 L N -1.437 119.641 121.223 -0.241 0.000 2.240 9 L HA -0.023 4.266 4.340 -0.085 0.000 0.211 9 L C 0.176 176.697 176.870 -0.582 0.000 1.106 9 L CA 1.132 55.736 54.840 -0.393 0.000 0.793 9 L CB 0.007 41.794 42.059 -0.453 0.000 0.927 9 L HN 0.207 nan 8.230 nan 0.000 0.446 10 Y N -1.396 118.843 120.300 -0.100 0.000 2.391 10 Y HA 0.400 4.899 4.550 -0.086 0.000 0.341 10 Y C 0.159 176.061 175.900 0.003 0.000 0.965 10 Y CA -0.859 57.228 58.100 -0.021 0.000 1.067 10 Y CB 1.862 40.344 38.460 0.037 0.000 1.199 10 Y HN -0.254 nan 8.280 nan 0.000 0.450 11 T N 0.431 115.075 114.554 0.150 0.000 2.858 11 T HA 0.217 4.516 4.350 -0.085 0.000 0.285 11 T C 0.954 175.702 174.700 0.081 0.000 1.052 11 T CA -0.760 61.401 62.100 0.102 0.000 1.009 11 T CB 1.414 70.315 68.868 0.055 0.000 1.241 11 T HN 0.349 nan 8.240 nan 0.000 0.542 12 V N 0.976 120.927 119.914 0.062 0.000 2.594 12 V HA -0.154 3.915 4.120 -0.085 0.000 0.253 12 V C 2.377 178.493 176.094 0.038 0.000 1.069 12 V CA 1.657 63.975 62.300 0.029 0.000 1.082 12 V CB -0.818 31.032 31.823 0.045 0.000 0.680 12 V HN 0.703 nan 8.190 nan 0.000 0.469 13 K N 1.320 121.753 120.400 0.055 0.000 2.001 13 K HA -0.054 4.215 4.320 -0.085 0.000 0.208 13 K C 0.854 177.502 176.600 0.080 0.000 1.048 13 K CA 1.332 57.659 56.287 0.067 0.000 0.932 13 K CB -0.161 32.371 32.500 0.052 0.000 0.715 13 K HN 0.633 nan 8.250 nan 0.000 0.437 14 N N 1.315 120.065 118.700 0.083 0.000 2.800 14 N HA 0.227 4.916 4.740 -0.085 0.000 0.240 14 N C -3.095 172.527 175.510 0.186 0.000 1.096 14 N CA -1.612 51.514 53.050 0.126 0.000 0.877 14 N CB 1.443 40.000 38.487 0.117 0.000 1.138 14 N HN -0.115 nan 8.380 nan 0.000 0.509 15 P HA 0.269 nan 4.420 nan 0.000 0.287 15 P C -0.354 177.015 177.300 0.114 0.000 1.270 15 P CA -0.848 62.295 63.100 0.071 0.000 0.844 15 P CB 1.462 33.038 31.700 -0.207 0.000 1.068 16 L N 2.174 123.347 121.223 -0.084 0.000 2.319 16 L HA 0.308 4.597 4.340 -0.085 0.000 0.280 16 L C 0.508 177.271 176.870 -0.178 0.000 1.099 16 L CA -0.193 54.493 54.840 -0.257 0.000 0.828 16 L CB -0.027 41.603 42.059 -0.715 0.000 1.150 16 L HN 0.295 nan 8.230 nan 0.000 0.442 17 K N 5.343 125.634 120.400 -0.182 0.000 2.316 17 K HA 0.344 4.613 4.320 -0.085 0.000 0.289 17 K C -1.247 175.151 176.600 -0.337 0.000 1.070 17 K CA -0.415 55.578 56.287 -0.489 0.000 0.928 17 K CB 0.130 32.459 32.500 -0.284 0.000 1.039 17 K HN 0.755 nan 8.250 nan 0.000 0.480 18 C N 3.292 122.364 119.300 -0.379 0.000 2.630 18 C HA 0.582 4.991 4.460 -0.085 0.000 0.346 18 C C -0.784 174.085 174.990 -0.202 0.000 1.245 18 C CA -1.074 57.812 59.018 -0.220 0.000 1.804 18 C CB 1.621 29.252 27.740 -0.181 0.000 2.279 18 C HN 0.713 nan 8.230 nan 0.000 0.498 19 K N 1.433 121.750 120.400 -0.139 0.000 2.259 19 K HA 0.535 4.804 4.320 -0.085 0.000 0.252 19 K C -0.782 175.748 176.600 -0.116 0.000 0.936 19 K CA -0.434 55.780 56.287 -0.122 0.000 0.810 19 K CB 1.544 33.987 32.500 -0.095 0.000 1.143 19 K HN 0.470 nan 8.250 nan 0.000 0.427 20 I N 3.501 123.998 120.570 -0.123 0.000 2.471 20 I HA -0.004 4.115 4.170 -0.085 0.000 0.286 20 I C 1.454 177.513 176.117 -0.097 0.000 1.079 20 I CA 0.140 61.364 61.300 -0.126 0.000 1.398 20 I CB 0.866 38.773 38.000 -0.155 0.000 1.403 20 I HN 0.316 nan 8.210 nan 0.000 0.530 21 V N 4.435 124.301 119.914 -0.081 0.000 2.949 21 V HA 0.128 4.197 4.120 -0.085 0.000 0.245 21 V C 0.412 176.481 176.094 -0.042 0.000 1.086 21 V CA 0.999 63.266 62.300 -0.054 0.000 1.097 21 V CB -0.104 31.697 31.823 -0.038 0.000 0.762 21 V HN 0.748 nan 8.190 nan 0.000 0.470 22 D N -0.557 119.818 120.400 -0.041 0.000 2.803 22 D HA 0.356 4.945 4.640 -0.085 0.000 0.218 22 D C -1.221 175.063 176.300 -0.027 0.000 1.245 22 D CA -0.470 53.521 54.000 -0.014 0.000 0.821 22 D CB 2.449 43.275 40.800 0.044 0.000 1.626 22 D HN 0.081 nan 8.370 nan 0.000 0.487 23 K N 3.197 123.581 120.400 -0.027 0.000 2.502 23 K HA 0.620 4.889 4.320 -0.085 0.000 0.254 23 K C -1.175 175.473 176.600 0.081 0.000 0.947 23 K CA -0.519 55.751 56.287 -0.028 0.000 0.834 23 K CB 0.828 33.223 32.500 -0.174 0.000 1.112 23 K HN 0.392 nan 8.250 nan 0.000 0.427 24 I N 3.046 123.731 120.570 0.192 0.000 2.545 24 I HA 0.189 4.308 4.170 -0.085 0.000 0.292 24 I C -0.483 175.733 176.117 0.165 0.000 1.040 24 I CA -1.191 60.209 61.300 0.166 0.000 1.068 24 I CB 1.904 39.968 38.000 0.105 0.000 1.251 24 I HN 0.587 nan 8.210 nan 0.000 0.424 25 N N 6.270 125.003 118.700 0.056 0.000 2.406 25 N HA 0.117 4.807 4.740 -0.085 0.000 0.265 25 N C 0.514 175.920 175.510 -0.175 0.000 1.203 25 N CA 0.329 53.272 53.050 -0.177 0.000 0.945 25 N CB 0.737 39.130 38.487 -0.156 0.000 1.165 25 N HN 0.662 nan 8.380 nan 0.000 0.485 26 L N 2.616 123.703 121.223 -0.227 0.000 2.376 26 L HA 0.009 4.298 4.340 -0.085 0.000 0.219 26 L C 0.423 177.190 176.870 -0.173 0.000 1.133 26 L CA 0.312 55.017 54.840 -0.224 0.000 0.816 26 L CB 0.007 41.893 42.059 -0.288 0.000 0.933 26 L HN 0.467 nan 8.230 nan 0.000 0.449 27 V N -2.761 117.054 119.914 -0.165 0.000 2.713 27 V HA 0.449 4.519 4.120 -0.085 0.000 0.307 27 V C 0.097 176.133 176.094 -0.097 0.000 1.052 27 V CA -1.143 61.091 62.300 -0.111 0.000 0.967 27 V CB 1.639 33.399 31.823 -0.105 0.000 1.019 27 V HN 0.083 nan 8.190 nan 0.000 0.459 28 R N 2.704 123.163 120.500 -0.069 0.000 2.549 28 R HA 0.479 4.768 4.340 -0.085 0.000 0.259 28 R C -1.783 174.481 176.300 -0.060 0.000 1.095 28 R CA -1.424 54.639 56.100 -0.061 0.000 1.148 28 R CB 0.101 30.370 30.300 -0.051 0.000 1.181 28 R HN 0.471 nan 8.270 nan 0.000 0.571 29 P HA -0.107 nan 4.420 nan 0.000 0.215 29 P C -0.020 177.250 177.300 -0.051 0.000 1.157 29 P CA 1.457 64.526 63.100 -0.051 0.000 0.868 29 P CB 0.088 31.761 31.700 -0.044 0.000 0.788 30 N N -1.069 117.602 118.700 -0.048 0.000 2.520 30 N HA -0.054 4.635 4.740 -0.085 0.000 0.185 30 N C 0.508 176.007 175.510 -0.019 0.000 1.068 30 N CA 0.105 53.132 53.050 -0.040 0.000 0.911 30 N CB -0.209 38.247 38.487 -0.051 0.000 0.961 30 N HN 0.060 nan 8.380 nan 0.000 0.446 31 S N 1.102 116.784 115.700 -0.029 0.000 2.531 31 S HA 0.119 4.538 4.470 -0.085 0.000 0.279 31 S C -1.581 172.958 174.600 -0.101 0.000 1.305 31 S CA -1.534 56.647 58.200 -0.031 0.000 1.058 31 S CB 0.761 63.942 63.200 -0.032 0.000 0.899 31 S HN 0.113 nan 8.310 nan 0.000 0.493 32 P HA 0.105 nan 4.420 nan 0.000 0.245 32 P C -0.585 176.615 177.300 -0.167 0.000 1.212 32 P CA 0.200 63.161 63.100 -0.232 0.000 0.774 32 P CB -0.051 31.386 31.700 -0.439 0.000 0.999 33 N N 0.646 119.265 118.700 -0.135 0.000 2.384 33 N HA 0.225 4.915 4.740 -0.085 0.000 0.301 33 N C -0.528 174.911 175.510 -0.120 0.000 1.133 33 N CA -0.413 52.570 53.050 -0.110 0.000 0.853 33 N CB 1.694 40.129 38.487 -0.086 0.000 1.241 33 N HN 0.023 nan 8.380 nan 0.000 0.502 34 E N 0.900 121.026 120.200 -0.124 0.000 2.155 34 E HA 0.441 4.741 4.350 -0.085 0.000 0.264 34 E C -1.665 174.788 176.600 -0.244 0.000 0.886 34 E CA -0.588 55.697 56.400 -0.192 0.000 0.752 34 E CB 1.245 30.892 29.700 -0.088 0.000 1.133 34 E HN 0.254 nan 8.360 nan 0.000 0.414 35 V N 6.162 125.843 119.914 -0.389 0.000 2.623 35 V HA 0.446 4.515 4.120 -0.085 0.000 0.304 35 V C -1.939 173.889 176.094 -0.443 0.000 1.054 35 V CA -0.472 61.652 62.300 -0.293 0.000 0.882 35 V CB 1.200 32.932 31.823 -0.151 0.000 1.002 35 V HN 0.653 nan 8.190 nan 0.000 0.424 36 Y N 5.010 125.264 120.300 -0.075 0.000 2.341 36 Y HA 0.523 5.022 4.550 -0.085 0.000 0.337 36 Y C 0.153 176.012 175.900 -0.067 0.000 1.014 36 Y CA -0.337 57.715 58.100 -0.080 0.000 1.111 36 Y CB 1.522 39.914 38.460 -0.113 0.000 1.194 36 Y HN 0.855 nan 8.280 nan 0.000 0.462 37 H N 3.862 122.942 119.070 0.017 0.000 2.668 37 H HA 0.476 4.981 4.556 -0.085 0.000 0.303 37 H C -1.352 173.984 175.328 0.014 0.000 1.074 37 H CA -0.272 55.772 56.048 -0.007 0.000 1.406 37 H CB 0.408 30.138 29.762 -0.054 0.000 1.442 37 H HN 0.598 nan 8.280 nan 0.000 0.482 38 L N 4.914 125.895 121.223 -0.403 0.000 2.307 38 L HA 0.320 4.609 4.340 -0.085 0.000 0.284 38 L C 0.129 176.729 176.870 -0.450 0.000 1.023 38 L CA -0.610 54.031 54.840 -0.332 0.000 0.810 38 L CB 1.640 43.535 42.059 -0.272 0.000 1.231 38 L HN 0.681 nan 8.230 nan 0.000 0.423 39 E N 4.002 124.060 120.200 -0.237 0.000 2.146 39 E HA 0.471 4.770 4.350 -0.085 0.000 0.282 39 E C -1.170 175.361 176.600 -0.114 0.000 0.989 39 E CA -0.523 55.797 56.400 -0.134 0.000 0.799 39 E CB 1.260 30.967 29.700 0.012 0.000 1.088 39 E HN 0.463 nan 8.360 nan 0.000 0.397 40 I N 4.279 124.788 120.570 -0.101 0.000 2.389 40 I HA 0.166 4.285 4.170 -0.085 0.000 0.288 40 I C -0.246 175.859 176.117 -0.020 0.000 0.999 40 I CA -0.914 60.332 61.300 -0.090 0.000 1.129 40 I CB 1.486 39.399 38.000 -0.145 0.000 1.288 40 I HN 0.404 nan 8.210 nan 0.000 0.444 41 N N 5.066 123.731 118.700 -0.058 0.000 2.408 41 N HA 0.100 4.789 4.740 -0.085 0.000 0.257 41 N C 0.189 175.660 175.510 -0.066 0.000 1.064 41 N CA -0.112 52.883 53.050 -0.093 0.000 0.952 41 N CB 0.419 38.849 38.487 -0.095 0.000 1.093 41 N HN 0.583 nan 8.380 nan 0.000 0.490 42 H N 1.323 120.359 119.070 -0.056 0.000 2.674 42 H HA 0.438 4.944 4.556 -0.084 0.000 0.274 42 H C -0.084 175.235 175.328 -0.016 0.000 1.121 42 H CA -0.592 55.426 56.048 -0.051 0.000 1.132 42 H CB -0.060 29.691 29.762 -0.018 0.000 1.606 42 H HN 0.410 nan 8.280 nan 0.000 0.558 43 N N 0.700 119.292 118.700 -0.180 0.000 2.741 43 N HA -0.172 4.517 4.740 -0.085 0.000 0.251 43 N C 1.331 176.794 175.510 -0.078 0.000 1.112 43 N CA 1.363 54.350 53.050 -0.105 0.000 0.750 43 N CB -1.443 37.029 38.487 -0.025 0.000 1.119 43 N HN 0.963 nan 8.380 nan 0.000 0.561 44 G N -1.522 107.151 108.800 -0.211 0.000 2.168 44 G HA2 -0.356 3.553 3.960 -0.085 0.000 0.263 44 G HA3 -0.356 3.553 3.960 -0.085 0.000 0.263 44 G C 0.866 175.909 174.900 0.239 0.000 0.977 44 G CA 0.690 45.792 45.100 0.004 0.000 0.659 44 G HN 0.343 nan 8.290 nan 0.000 0.533 45 L N -0.901 120.527 121.223 0.340 0.000 2.209 45 L HA 0.430 4.719 4.340 -0.085 0.000 0.207 45 L C 1.394 178.439 176.870 0.292 0.000 1.094 45 L CA 0.618 55.621 54.840 0.272 0.000 0.790 45 L CB -0.452 41.731 42.059 0.207 0.000 0.932 45 L HN 0.338 nan 8.230 nan 0.000 0.447 46 F N 2.361 122.393 119.950 0.137 0.000 2.462 46 F HA 0.174 4.649 4.527 -0.086 0.000 0.360 46 F C 0.638 176.368 175.800 -0.116 0.000 1.134 46 F CA -0.451 57.469 58.000 -0.134 0.000 1.148 46 F CB -0.122 38.563 39.000 -0.524 0.000 1.147 46 F HN -0.181 nan 8.300 nan 0.000 0.550 47 K N 7.534 127.697 120.400 -0.395 0.000 2.201 47 K HA 0.268 4.537 4.320 -0.085 0.000 0.278 47 K C -1.097 175.094 176.600 -0.681 0.000 1.027 47 K CA -0.358 55.531 56.287 -0.664 0.000 0.909 47 K CB 1.515 33.517 32.500 -0.830 0.000 1.062 47 K HN 0.746 nan 8.250 nan 0.000 0.465 48 Y N -0.715 119.205 120.300 -0.634 0.000 2.656 48 Y HA 0.567 5.066 4.550 -0.084 0.000 0.334 48 Y C -1.482 174.552 175.900 0.223 0.000 1.179 48 Y CA -1.352 56.717 58.100 -0.052 0.000 1.050 48 Y CB 1.065 39.647 38.460 0.203 0.000 1.308 48 Y HN 0.310 nan 8.280 nan 0.000 0.456 49 L N 2.194 123.913 121.223 0.826 0.000 2.334 49 L HA 0.482 4.771 4.340 -0.085 0.000 0.273 49 L C -0.458 176.632 176.870 0.366 0.000 1.013 49 L CA -1.158 53.937 54.840 0.424 0.000 0.816 49 L CB 1.799 43.999 42.059 0.236 0.000 1.278 49 L HN 0.690 nan 8.230 nan 0.000 0.431 50 E N 1.022 121.373 120.200 0.252 0.000 2.502 50 E HA 0.230 4.530 4.350 -0.085 0.000 0.261 50 E C 0.893 177.633 176.600 0.234 0.000 0.974 50 E CA 1.482 58.034 56.400 0.252 0.000 0.936 50 E CB 0.287 30.132 29.700 0.242 0.000 0.926 50 E HN 0.764 nan 8.360 nan 0.000 0.459 51 G N 1.979 110.825 108.800 0.075 0.000 2.217 51 G HA2 -0.313 3.596 3.960 -0.085 0.000 0.246 51 G HA3 -0.313 3.596 3.960 -0.085 0.000 0.246 51 G C 0.070 175.068 174.900 0.164 0.000 0.990 51 G CA 0.200 45.327 45.100 0.045 0.000 0.627 51 G HN 0.693 nan 8.290 nan 0.000 0.522 52 H N 1.310 120.488 119.070 0.180 0.000 2.671 52 H HA 0.505 5.009 4.556 -0.086 0.000 0.372 52 H C 1.109 176.482 175.328 0.076 0.000 1.227 52 H CA 0.784 56.928 56.048 0.160 0.000 1.426 52 H CB 0.831 30.726 29.762 0.223 0.000 1.480 52 H HN 0.392 nan 8.280 nan 0.000 0.611 53 T N -0.645 114.066 114.554 0.263 0.000 2.940 53 T HA 0.515 4.814 4.350 -0.085 0.000 0.288 53 T C 0.018 174.838 174.700 0.201 0.000 1.033 53 T CA -1.002 61.174 62.100 0.127 0.000 1.033 53 T CB 0.754 69.651 68.868 0.049 0.000 1.079 53 T HN 0.767 nan 8.240 nan 0.000 0.496 54 C N -0.044 119.315 119.300 0.099 0.000 2.595 54 C HA 1.018 5.427 4.460 -0.085 0.000 0.338 54 C C 0.623 175.651 174.990 0.063 0.000 1.219 54 C CA -0.592 58.522 59.018 0.159 0.000 1.811 54 C CB 0.641 28.238 27.740 -0.238 0.000 2.313 54 C HN 1.289 nan 8.230 nan 0.000 0.499 55 G N 1.079 109.936 108.800 0.095 0.000 2.417 55 G HA2 0.661 4.570 3.960 -0.085 0.000 0.320 55 G HA3 0.661 4.570 3.960 -0.085 0.000 0.320 55 G C -1.054 173.866 174.900 0.034 0.000 1.204 55 G CA -0.592 44.492 45.100 -0.027 0.000 0.923 55 G HN 0.879 nan 8.290 nan 0.000 0.466 56 I N 2.409 123.027 120.570 0.081 0.000 2.336 56 I HA 0.311 4.430 4.170 -0.085 0.000 0.292 56 I C -0.177 175.955 176.117 0.026 0.000 0.991 56 I CA -0.619 60.717 61.300 0.060 0.000 1.227 56 I CB 1.879 39.933 38.000 0.090 0.000 1.366 56 I HN 0.248 nan 8.210 nan 0.000 0.466 57 I N 8.354 128.909 120.570 -0.026 0.000 2.291 57 I HA 0.275 4.394 4.170 -0.085 0.000 0.290 57 I C -2.266 173.709 176.117 -0.237 0.000 1.050 57 I CA -1.931 59.335 61.300 -0.057 0.000 1.245 57 I CB 0.530 38.491 38.000 -0.066 0.000 1.405 57 I HN 0.207 nan 8.210 nan 0.000 0.478 58 P HA 0.037 nan 4.420 nan 0.000 0.267 58 P C -0.760 176.043 177.300 -0.829 0.000 1.209 58 P CA 0.297 62.707 63.100 -1.150 0.000 0.763 58 P CB 0.066 31.227 31.700 -0.900 0.000 0.816 59 Y N -0.653 118.905 120.300 -1.237 0.000 4.490 59 Y HA -0.266 4.232 4.550 -0.086 0.000 0.233 59 Y C 0.290 176.110 175.900 -0.134 0.000 1.101 59 Y CA 0.338 58.214 58.100 -0.373 0.000 2.010 59 Y CB -3.147 35.200 38.460 -0.188 0.000 1.622 59 Y HN 0.371 nan 8.280 nan 0.000 0.675 60 Y N 2.595 122.792 120.300 -0.173 0.000 2.425 60 Y HA 0.400 4.899 4.550 -0.085 0.000 0.331 60 Y C 0.336 176.091 175.900 -0.242 0.000 1.157 60 Y CA -0.170 57.781 58.100 -0.248 0.000 1.372 60 Y CB 0.479 38.661 38.460 -0.463 0.000 1.253 60 Y HN 0.120 nan 8.280 nan 0.000 0.536 61 N N 5.119 123.440 118.700 -0.632 0.000 2.258 61 N HA 0.244 4.933 4.740 -0.085 0.000 0.299 61 N C -1.003 174.202 175.510 -0.507 0.000 1.047 61 N CA -0.780 52.058 53.050 -0.353 0.000 0.814 61 N CB 1.709 40.098 38.487 -0.163 0.000 1.413 61 N HN 0.715 nan 8.380 nan 0.000 0.478 98 R N 1.761 122.301 120.500 0.066 0.000 2.402 98 R HA 0.461 4.750 4.340 -0.085 0.000 0.290 98 R C -1.165 175.179 176.300 0.075 0.000 1.321 98 R CA -0.259 55.907 56.100 0.109 0.000 1.283 98 R CB 0.589 30.959 30.300 0.117 0.000 1.111 98 R HN 0.471 nan 8.270 nan 0.000 0.578 99 C N 2.586 121.945 119.300 0.099 0.000 2.521 99 C HA 0.525 4.934 4.460 -0.085 0.000 0.291 99 C C 0.838 175.888 174.990 0.100 0.000 1.074 99 C CA -0.974 58.085 59.018 0.068 0.000 1.495 99 C CB 0.204 27.943 27.740 -0.001 0.000 1.862 99 C HN 0.786 nan 8.230 nan 0.000 0.418 100 A N 3.255 126.101 122.820 0.042 0.000 2.332 100 A HA 0.857 5.126 4.320 -0.085 0.000 0.258 100 A C -0.033 177.540 177.584 -0.018 0.000 1.087 100 A CA -0.129 51.918 52.037 0.016 0.000 0.802 100 A CB 0.553 19.543 19.000 -0.016 0.000 1.042 100 A HN 0.798 nan 8.150 nan 0.000 0.489 101 R N -0.396 120.085 120.500 -0.032 0.000 2.686 101 R HA 0.593 4.882 4.340 -0.085 0.000 0.283 101 R C -1.146 174.935 176.300 -0.366 0.000 0.978 101 R CA -0.392 55.608 56.100 -0.166 0.000 0.897 101 R CB 1.539 31.812 30.300 -0.044 0.000 1.192 101 R HN 0.675 nan 8.270 nan 0.000 0.457 102 L N 3.304 124.167 121.223 -0.601 0.000 2.350 102 L HA 0.510 4.799 4.340 -0.085 0.000 0.275 102 L C -0.821 175.467 176.870 -0.971 0.000 1.099 102 L CA -0.383 54.093 54.840 -0.608 0.000 0.808 102 L CB 0.587 42.354 42.059 -0.485 0.000 1.149 102 L HN 0.560 nan 8.230 nan 0.000 0.442 103 Y N -0.161 120.019 120.300 -0.200 0.000 2.479 103 Y HA 0.224 4.725 4.550 -0.082 0.000 0.338 103 Y C 0.013 175.816 175.900 -0.162 0.000 1.055 103 Y CA -0.808 57.181 58.100 -0.186 0.000 1.023 103 Y CB 2.108 40.481 38.460 -0.145 0.000 1.287 103 Y HN 0.411 nan 8.280 nan 0.000 0.447 104 S N 3.611 119.304 115.700 -0.013 0.000 2.510 104 S HA 0.337 4.756 4.470 -0.085 0.000 0.279 104 S C 0.039 174.593 174.600 -0.078 0.000 1.284 104 S CA -0.489 57.680 58.200 -0.052 0.000 1.059 104 S CB -0.084 63.071 63.200 -0.076 0.000 0.901 104 S HN 0.394 nan 8.310 nan 0.000 0.491 105 I N 3.398 123.888 120.570 -0.133 0.000 2.517 105 I HA 0.004 4.123 4.170 -0.085 0.000 0.285 105 I C 1.204 177.204 176.117 -0.195 0.000 1.106 105 I CA -0.031 61.126 61.300 -0.239 0.000 1.402 105 I CB 0.650 38.377 38.000 -0.455 0.000 1.399 105 I HN 0.712 nan 8.210 nan 0.000 0.535 106 S N 2.492 118.092 115.700 -0.168 0.000 2.557 106 S HA 0.112 4.532 4.470 -0.085 0.000 0.223 106 S C 0.525 175.027 174.600 -0.163 0.000 0.969 106 S CA -0.594 57.482 58.200 -0.207 0.000 0.927 106 S CB -0.177 62.894 63.200 -0.216 0.000 0.806 106 S HN 0.675 nan 8.310 nan 0.000 0.489 107 S N 0.742 116.401 115.700 -0.068 0.000 2.651 107 S HA 0.684 5.104 4.470 -0.085 0.000 0.291 107 S C -0.094 174.607 174.600 0.168 0.000 1.141 107 S CA -0.628 57.607 58.200 0.058 0.000 1.027 107 S CB 1.545 64.814 63.200 0.115 0.000 1.043 107 S HN 0.169 nan 8.310 nan 0.000 0.530 108 S N 0.409 116.212 115.700 0.173 0.000 2.617 108 S HA 0.222 4.641 4.470 -0.085 0.000 0.269 108 S C 1.271 175.981 174.600 0.182 0.000 1.292 108 S CA -0.660 57.642 58.200 0.170 0.000 1.010 108 S CB 0.382 63.663 63.200 0.135 0.000 0.944 108 S HN 0.784 nan 8.310 nan 0.000 0.536 109 N N 2.546 121.278 118.700 0.054 0.000 2.166 109 N HA -0.117 4.572 4.740 -0.085 0.000 0.186 109 N C 1.290 176.747 175.510 -0.087 0.000 1.019 109 N CA 1.476 54.421 53.050 -0.175 0.000 0.856 109 N CB -0.493 37.889 38.487 -0.175 0.000 0.993 109 N HN 0.789 nan 8.380 nan 0.000 0.426 110 N N -0.277 118.423 118.700 0.000 0.000 2.515 110 N HA -0.073 4.616 4.740 -0.085 0.000 0.185 110 N C 0.275 175.811 175.510 0.043 0.000 1.109 110 N CA 0.122 53.182 53.050 0.016 0.000 0.903 110 N CB -0.103 38.402 38.487 0.030 0.000 0.969 110 N HN 0.284 nan 8.380 nan 0.000 0.450 111 M N 0.960 120.610 119.600 0.083 0.000 2.250 111 M HA 0.110 4.539 4.480 -0.085 0.000 0.344 111 M C 1.256 177.609 176.300 0.089 0.000 1.150 111 M CA -0.116 55.242 55.300 0.098 0.000 1.147 111 M CB 1.331 34.015 32.600 0.141 0.000 1.498 111 M HN -0.018 nan 8.290 nan 0.000 0.461 112 E N 1.059 121.284 120.200 0.041 0.000 2.072 112 E HA -0.083 4.216 4.350 -0.085 0.000 0.191 112 E C -0.066 176.493 176.600 -0.068 0.000 0.985 112 E CA 0.866 57.252 56.400 -0.023 0.000 0.801 112 E CB 0.188 29.863 29.700 -0.042 0.000 0.750 112 E HN 0.561 nan 8.360 nan 0.000 0.452 113 N N 0.913 119.620 118.700 0.012 0.000 2.456 113 N HA 0.225 4.915 4.740 -0.085 0.000 0.296 113 N C -0.410 175.211 175.510 0.186 0.000 1.102 113 N CA -0.477 52.596 53.050 0.038 0.000 0.924 113 N CB 1.518 40.012 38.487 0.011 0.000 1.186 113 N HN -0.045 nan 8.380 nan 0.000 0.492 114 L N -0.567 120.814 121.223 0.264 0.000 2.439 114 L HA 0.771 5.060 4.340 -0.085 0.000 0.259 114 L C 0.503 177.345 176.870 -0.048 0.000 1.129 114 L CA -0.419 54.480 54.840 0.100 0.000 0.803 114 L CB 0.878 42.859 42.059 -0.130 0.000 1.161 114 L HN 0.581 nan 8.230 nan 0.000 0.462 115 S N 0.297 115.927 115.700 -0.117 0.000 2.661 115 S HA 0.955 5.374 4.470 -0.085 0.000 0.285 115 S C -0.882 173.592 174.600 -0.210 0.000 1.138 115 S CA -0.604 57.480 58.200 -0.194 0.000 0.855 115 S CB 1.782 64.920 63.200 -0.103 0.000 1.136 115 S HN 0.789 nan 8.310 nan 0.000 0.484 116 V N -0.067 119.703 119.914 -0.241 0.000 3.178 116 V HA 0.848 4.917 4.120 -0.085 0.000 0.302 116 V C -0.930 175.130 176.094 -0.057 0.000 1.262 116 V CA -0.371 61.848 62.300 -0.135 0.000 1.030 116 V CB 2.208 33.915 31.823 -0.194 0.000 1.074 116 V HN 1.458 nan 8.190 nan 0.000 0.438 117 A N 4.048 126.906 122.820 0.064 0.000 2.319 117 A HA 0.904 5.173 4.320 -0.085 0.000 0.310 117 A C -1.051 176.563 177.584 0.050 0.000 1.152 117 A CA -0.359 51.736 52.037 0.096 0.000 0.783 117 A CB 0.665 19.806 19.000 0.236 0.000 1.184 117 A HN 0.683 nan 8.150 nan 0.000 0.474 118 I N 2.576 123.141 120.570 -0.008 0.000 2.411 118 I HA 0.279 4.398 4.170 -0.085 0.000 0.284 118 I C 0.099 176.237 176.117 0.035 0.000 1.012 118 I CA -0.538 60.749 61.300 -0.022 0.000 1.119 118 I CB 1.883 39.739 38.000 -0.239 0.000 1.261 118 I HN 0.715 nan 8.210 nan 0.000 0.448 119 K N 6.677 127.115 120.400 0.063 0.000 2.298 119 K HA 0.382 4.651 4.320 -0.085 0.000 0.280 119 K C -0.643 175.916 176.600 -0.069 0.000 1.032 119 K CA -0.358 55.906 56.287 -0.037 0.000 0.958 119 K CB 1.039 33.492 32.500 -0.079 0.000 0.978 119 K HN 0.516 nan 8.250 nan 0.000 0.472 120 I N 5.853 126.388 120.570 -0.059 0.000 2.312 120 I HA 0.119 4.238 4.170 -0.085 0.000 0.290 120 I C -0.172 175.946 176.117 0.002 0.000 1.008 120 I CA -0.541 60.799 61.300 0.067 0.000 1.226 120 I CB 0.795 38.911 38.000 0.192 0.000 1.371 120 I HN 0.695 nan 8.210 nan 0.000 0.468 121 H N 7.144 126.351 119.070 0.228 0.000 2.527 121 H HA 0.400 4.905 4.556 -0.085 0.000 0.321 121 H C -0.502 174.948 175.328 0.203 0.000 1.087 121 H CA -0.387 55.780 56.048 0.199 0.000 1.337 121 H CB 1.389 31.278 29.762 0.211 0.000 1.440 121 H HN 0.399 nan 8.280 nan 0.000 0.490 122 K N 2.426 122.937 120.400 0.185 0.000 2.385 122 K HA 0.236 4.505 4.320 -0.085 0.000 0.248 122 K C -0.548 176.089 176.600 0.061 0.000 0.955 122 K CA -0.878 55.375 56.287 -0.056 0.000 0.816 122 K CB 2.115 34.455 32.500 -0.266 0.000 1.250 122 K HN 0.624 nan 8.250 nan 0.000 0.434 123 Y N -1.056 119.207 120.300 -0.060 0.000 2.767 123 Y HA 0.290 4.790 4.550 -0.082 0.000 0.254 123 Y C -0.680 175.199 175.900 -0.035 0.000 1.133 123 Y CA -0.930 57.158 58.100 -0.021 0.000 1.225 123 Y CB -0.249 38.219 38.460 0.013 0.000 1.312 123 Y HN 0.767 nan 8.280 nan 0.000 0.560 135 Y N -0.046 120.129 120.300 -0.209 0.000 2.630 135 Y HA 0.733 5.232 4.550 -0.086 0.000 0.337 135 Y C 1.247 177.340 175.900 0.322 0.000 1.051 135 Y CA -0.735 57.398 58.100 0.054 0.000 1.121 135 Y CB 1.134 39.649 38.460 0.092 0.000 1.299 135 Y HN 0.534 nan 8.280 nan 0.000 0.498 136 G N -0.450 108.678 108.800 0.547 0.000 2.699 136 G HA2 -0.054 3.855 3.960 -0.085 0.000 0.246 136 G HA3 -0.054 3.855 3.960 -0.085 0.000 0.246 136 G C 0.152 175.315 174.900 0.438 0.000 1.219 136 G CA 0.014 45.393 45.100 0.464 0.000 0.866 136 G HN 0.771 nan 8.290 nan 0.000 0.572 137 Y N -0.073 120.383 120.300 0.260 0.000 2.070 137 Y HA -0.193 4.305 4.550 -0.086 0.000 0.279 137 Y C 2.817 178.884 175.900 0.278 0.000 1.134 137 Y CA 2.004 60.259 58.100 0.259 0.000 1.113 137 Y CB -0.714 37.854 38.460 0.181 0.000 0.981 137 Y HN 0.445 nan 8.280 nan 0.000 0.487 138 C N -0.399 119.008 119.300 0.179 0.000 2.440 138 C HA -0.092 4.317 4.460 -0.085 0.000 0.278 138 C C 2.909 177.970 174.990 0.117 0.000 1.295 138 C CA 1.625 60.687 59.018 0.074 0.000 1.738 138 C CB -1.545 26.332 27.740 0.229 0.000 1.987 138 C HN 0.696 nan 8.230 nan 0.000 0.492 139 S N 0.472 116.295 115.700 0.205 0.000 2.370 139 S HA -0.069 4.351 4.470 -0.085 0.000 0.226 139 S C 1.978 176.594 174.600 0.026 0.000 1.033 139 S CA 1.608 59.914 58.200 0.178 0.000 1.011 139 S CB -0.741 62.662 63.200 0.339 0.000 0.852 139 S HN 0.839 nan 8.310 nan 0.000 0.457 140 G N 0.367 109.208 108.800 0.068 0.000 2.422 140 G HA2 -0.180 3.729 3.960 -0.085 0.000 0.218 140 G HA3 -0.180 3.729 3.960 -0.085 0.000 0.218 140 G C 1.215 176.053 174.900 -0.104 0.000 1.140 140 G CA 0.516 45.562 45.100 -0.090 0.000 0.775 140 G HN 0.502 nan 8.290 nan 0.000 0.545 141 F N 1.280 121.059 119.950 -0.285 0.000 2.113 141 F HA 0.084 4.560 4.527 -0.086 0.000 0.297 141 F C 2.356 177.912 175.800 -0.407 0.000 1.103 141 F CA 1.019 58.681 58.000 -0.564 0.000 1.248 141 F CB -0.150 38.260 39.000 -0.984 0.000 0.999 141 F HN 0.091 nan 8.300 nan 0.000 0.475 142 I N 0.125 120.460 120.570 -0.391 0.000 2.439 142 I HA -0.223 3.896 4.170 -0.085 0.000 0.251 142 I C 2.459 178.274 176.117 -0.503 0.000 1.139 142 I CA 0.858 61.872 61.300 -0.477 0.000 1.438 142 I CB -0.508 37.322 38.000 -0.283 0.000 1.085 142 I HN 0.024 nan 8.210 nan 0.000 0.427 143 K N 1.064 121.212 120.400 -0.419 0.000 2.097 143 K HA -0.131 4.139 4.320 -0.085 0.000 0.206 143 K C 1.238 177.577 176.600 -0.434 0.000 1.049 143 K CA 1.343 57.362 56.287 -0.447 0.000 0.933 143 K CB -0.179 31.999 32.500 -0.536 0.000 0.717 143 K HN 0.302 nan 8.250 nan 0.000 0.442 144 N N 0.627 119.083 118.700 -0.407 0.000 2.322 144 N HA 0.041 4.730 4.740 -0.085 0.000 0.194 144 N C 0.239 175.523 175.510 -0.376 0.000 1.126 144 N CA 0.016 52.873 53.050 -0.321 0.000 0.845 144 N CB 0.276 38.638 38.487 -0.209 0.000 0.976 144 N HN 0.133 nan 8.380 nan 0.000 0.475 145 L N 1.091 122.009 121.223 -0.507 0.000 2.456 145 L HA 0.073 4.363 4.340 -0.085 0.000 0.272 145 L C 0.469 177.125 176.870 -0.357 0.000 1.189 145 L CA 0.571 55.103 54.840 -0.513 0.000 0.846 145 L CB 0.533 42.236 42.059 -0.594 0.000 1.111 145 L HN -0.110 nan 8.230 nan 0.000 0.475 146 K N 2.776 123.007 120.400 -0.281 0.000 2.395 146 K HA 0.440 4.709 4.320 -0.085 0.000 0.247 146 K C -1.035 175.463 176.600 -0.169 0.000 0.973 146 K CA -1.215 54.952 56.287 -0.200 0.000 0.828 146 K CB 2.221 34.631 32.500 -0.150 0.000 1.272 146 K HN 0.194 nan 8.250 nan 0.000 0.439 147 I N 2.897 123.388 120.570 -0.132 0.000 2.741 147 I HA -0.156 3.963 4.170 -0.085 0.000 0.288 147 I C 1.180 177.241 176.117 -0.093 0.000 1.192 147 I CA 1.139 62.376 61.300 -0.106 0.000 1.426 147 I CB -0.662 37.291 38.000 -0.079 0.000 1.367 147 I HN 0.748 nan 8.210 nan 0.000 0.563 148 N N 2.550 121.196 118.700 -0.091 0.000 2.829 148 N HA -0.186 4.503 4.740 -0.085 0.000 0.250 148 N C -0.503 174.960 175.510 -0.080 0.000 1.090 148 N CA 0.204 53.207 53.050 -0.078 0.000 0.781 148 N CB -0.488 37.963 38.487 -0.060 0.000 1.124 148 N HN 0.615 nan 8.380 nan 0.000 0.559 149 D N 1.065 121.404 120.400 -0.102 0.000 2.313 149 D HA 0.167 4.757 4.640 -0.085 0.000 0.247 149 D C -0.044 176.204 176.300 -0.087 0.000 1.094 149 D CA 0.178 54.123 54.000 -0.092 0.000 0.925 149 D CB 0.637 41.354 40.800 -0.139 0.000 1.188 149 D HN 0.079 nan 8.370 nan 0.000 0.430 150 D N 0.942 121.316 120.400 -0.044 0.000 2.382 150 D HA 0.262 4.851 4.640 -0.085 0.000 0.245 150 D C 0.029 176.300 176.300 -0.048 0.000 1.120 150 D CA 0.223 54.171 54.000 -0.088 0.000 0.890 150 D CB 1.283 42.064 40.800 -0.032 0.000 1.201 150 D HN 0.252 nan 8.370 nan 0.000 0.433 151 I N 1.485 121.943 120.570 -0.188 0.000 2.619 151 I HA 0.231 4.350 4.170 -0.085 0.000 0.292 151 I C -1.597 174.360 176.117 -0.266 0.000 1.100 151 I CA -0.874 60.389 61.300 -0.061 0.000 1.043 151 I CB 1.452 39.421 38.000 -0.051 0.000 1.239 151 I HN 0.161 nan 8.210 nan 0.000 0.420 152 Y N 7.068 127.346 120.300 -0.036 0.000 2.331 152 Y HA 0.487 4.986 4.550 -0.086 0.000 0.338 152 Y C -0.380 175.430 175.900 -0.150 0.000 0.976 152 Y CA -0.674 57.348 58.100 -0.129 0.000 1.137 152 Y CB 1.219 39.529 38.460 -0.249 0.000 1.172 152 Y HN 0.215 nan 8.280 nan 0.000 0.478 153 L N 3.006 124.194 121.223 -0.057 0.000 2.352 153 L HA 0.598 4.888 4.340 -0.085 0.000 0.269 153 L C 0.199 177.124 176.870 0.092 0.000 1.034 153 L CA -0.594 54.208 54.840 -0.062 0.000 0.806 153 L CB 1.975 43.867 42.059 -0.278 0.000 1.244 153 L HN 0.679 nan 8.230 nan 0.000 0.447 154 T N -1.803 112.886 114.554 0.225 0.000 2.841 154 T HA 0.647 4.946 4.350 -0.085 0.000 0.285 154 T C 0.437 175.448 174.700 0.517 0.000 0.991 154 T CA 0.017 62.335 62.100 0.363 0.000 0.966 154 T CB 1.912 70.968 68.868 0.314 0.000 0.962 154 T HN 1.026 nan 8.240 nan 0.000 0.438 155 G N 2.455 111.454 108.800 0.332 0.000 2.602 155 G HA2 0.217 4.126 3.960 -0.085 0.000 0.306 155 G HA3 0.217 4.126 3.960 -0.085 0.000 0.306 155 G C 0.090 174.851 174.900 -0.232 0.000 1.301 155 G CA 0.259 45.324 45.100 -0.058 0.000 0.974 155 G HN 2.137 nan 8.290 nan 0.000 0.547 156 A N -0.878 121.678 122.820 -0.441 0.000 2.476 156 A HA 0.680 4.949 4.320 -0.085 0.000 0.280 156 A C -0.670 176.564 177.584 -0.583 0.000 1.081 156 A CA -0.296 51.472 52.037 -0.448 0.000 0.753 156 A CB 1.001 19.660 19.000 -0.568 0.000 1.248 156 A HN 0.883 nan 8.150 nan 0.000 0.424 157 H N 1.330 120.298 119.070 -0.170 0.000 2.459 157 H HA 0.672 5.178 4.556 -0.084 0.000 0.332 157 H C 0.759 176.083 175.328 -0.007 0.000 1.094 157 H CA 0.687 56.684 56.048 -0.085 0.000 1.224 157 H CB 1.845 31.593 29.762 -0.023 0.000 1.449 157 H HN 1.617 nan 8.280 nan 0.000 0.484 158 G N 1.541 110.343 108.800 0.004 0.000 2.549 158 G HA2 -0.212 3.697 3.960 -0.085 0.000 0.404 158 G HA3 -0.212 3.697 3.960 -0.085 0.000 0.404 158 G C -1.176 173.560 174.900 -0.273 0.000 1.292 158 G CA -0.476 44.667 45.100 0.070 0.000 0.935 158 G HN 0.606 nan 8.290 nan 0.000 0.512 159 Y N -1.836 118.675 120.300 0.352 0.000 2.926 159 Y HA 0.329 4.827 4.550 -0.087 0.000 0.258 159 Y C 0.711 176.813 175.900 0.337 0.000 1.110 159 Y CA -0.578 57.697 58.100 0.293 0.000 1.224 159 Y CB 0.412 39.014 38.460 0.237 0.000 1.276 159 Y HN 0.500 nan 8.280 nan 0.000 0.595 160 F N 2.825 122.950 119.950 0.292 0.000 2.668 160 F HA 0.288 4.768 4.527 -0.078 0.000 0.365 160 F C 0.189 176.181 175.800 0.320 0.000 1.165 160 F CA -0.295 57.905 58.000 0.333 0.000 1.344 160 F CB -0.625 38.545 39.000 0.284 0.000 1.658 160 F HN 0.051 nan 8.300 nan 0.000 0.620 161 N N 1.184 119.969 118.700 0.142 0.000 2.502 161 N HA 0.417 5.106 4.740 -0.085 0.000 0.280 161 N C -0.534 174.898 175.510 -0.131 0.000 1.223 161 N CA -0.571 52.489 53.050 0.016 0.000 0.966 161 N CB 1.328 39.797 38.487 -0.031 0.000 1.203 161 N HN 0.172 nan 8.380 nan 0.000 0.565 162 L N 1.235 122.320 121.223 -0.230 0.000 2.399 162 L HA 0.364 4.653 4.340 -0.085 0.000 0.266 162 L C -1.866 174.960 176.870 -0.074 0.000 1.114 162 L CA -1.580 53.075 54.840 -0.308 0.000 0.804 162 L CB 0.385 42.174 42.059 -0.450 0.000 1.146 162 L HN 0.268 nan 8.230 nan 0.000 0.451 163 P HA 0.012 nan 4.420 nan 0.000 0.264 163 P C -0.027 177.289 177.300 0.027 0.000 1.193 163 P CA -0.160 62.974 63.100 0.057 0.000 0.763 163 P CB 0.277 32.031 31.700 0.088 0.000 0.810 164 N N 2.124 120.838 118.700 0.022 0.000 2.184 164 N HA -0.182 4.507 4.740 -0.085 0.000 0.190 164 N C 0.135 175.650 175.510 0.009 0.000 1.011 164 N CA 1.566 54.622 53.050 0.011 0.000 0.867 164 N CB -0.423 38.072 38.487 0.013 0.000 0.993 164 N HN 0.432 nan 8.380 nan 0.000 0.433 165 D N -0.498 119.911 120.400 0.016 0.000 2.788 165 D HA 0.356 4.945 4.640 -0.085 0.000 0.289 165 D C 0.730 177.050 176.300 0.034 0.000 1.340 165 D CA -0.195 53.816 54.000 0.017 0.000 0.831 165 D CB 0.595 41.403 40.800 0.012 0.000 1.103 165 D HN 0.220 nan 8.370 nan 0.000 0.476 166 A N 0.520 123.370 122.820 0.050 0.000 1.972 166 A HA -0.135 4.134 4.320 -0.085 0.000 0.219 166 A C 2.123 179.786 177.584 0.132 0.000 1.169 166 A CA 0.801 52.908 52.037 0.116 0.000 0.635 166 A CB -0.536 18.596 19.000 0.220 0.000 0.810 166 A HN 0.462 nan 8.150 nan 0.000 0.446 167 I N -3.203 117.401 120.570 0.056 0.000 2.439 167 I HA -0.195 3.924 4.170 -0.085 0.000 0.251 167 I C 2.131 178.301 176.117 0.088 0.000 1.139 167 I CA 1.648 62.990 61.300 0.070 0.000 1.438 167 I CB -0.523 37.477 38.000 0.000 0.000 1.085 167 I HN 0.251 nan 8.210 nan 0.000 0.427 168 Q N 0.792 120.625 119.800 0.055 0.000 2.297 168 Q HA 0.084 4.373 4.340 -0.085 0.000 0.203 168 Q C 1.822 177.839 176.000 0.029 0.000 0.931 168 Q CA 0.478 56.303 55.803 0.036 0.000 0.885 168 Q CB 0.278 29.028 28.738 0.021 0.000 0.991 168 Q HN 0.317 nan 8.270 nan 0.000 0.498 169 K N 0.489 120.910 120.400 0.035 0.000 2.393 169 K HA 0.075 4.344 4.320 -0.085 0.000 0.193 169 K C -0.176 176.430 176.600 0.010 0.000 1.026 169 K CA 0.107 56.402 56.287 0.012 0.000 1.064 169 K CB 0.416 32.916 32.500 -0.000 0.000 0.833 169 K HN 0.179 nan 8.250 nan 0.000 0.521 170 N N 2.020 120.755 118.700 0.058 0.000 2.714 170 N HA -0.127 4.562 4.740 -0.085 0.000 0.253 170 N C -0.878 174.644 175.510 0.019 0.000 1.024 170 N CA 0.930 53.986 53.050 0.010 0.000 0.726 170 N CB -1.729 36.673 38.487 -0.143 0.000 0.908 170 N HN 0.112 nan 8.380 nan 0.000 0.542 171 T N 1.274 115.886 114.554 0.096 0.000 2.928 171 T HA 0.070 4.370 4.350 -0.085 0.000 0.305 171 T C 0.911 175.481 174.700 -0.216 0.000 1.035 171 T CA -0.245 61.767 62.100 -0.146 0.000 1.145 171 T CB 0.671 69.327 68.868 -0.354 0.000 0.963 171 T HN 0.150 nan 8.240 nan 0.000 0.545 172 N N 1.828 120.365 118.700 -0.271 0.000 2.529 172 N HA 0.410 5.099 4.740 -0.085 0.000 0.278 172 N C -0.844 174.382 175.510 -0.473 0.000 1.146 172 N CA 0.013 52.956 53.050 -0.178 0.000 0.980 172 N CB 0.523 38.984 38.487 -0.044 0.000 1.124 172 N HN 0.433 nan 8.380 nan 0.000 0.458 173 F N 0.541 120.402 119.950 -0.148 0.000 2.563 173 F HA 0.494 4.970 4.527 -0.086 0.000 0.316 173 F C 0.014 175.528 175.800 -0.477 0.000 1.076 173 F CA -1.091 56.685 58.000 -0.373 0.000 0.921 173 F CB 1.615 40.138 39.000 -0.794 0.000 1.209 173 F HN 0.197 nan 8.300 nan 0.000 0.462 174 I N 3.290 123.755 120.570 -0.175 0.000 2.448 174 I HA 0.452 4.572 4.170 -0.085 0.000 0.281 174 I C -1.793 174.338 176.117 0.024 0.000 1.027 174 I CA -0.744 60.508 61.300 -0.079 0.000 1.111 174 I CB 0.177 38.248 38.000 0.119 0.000 1.236 174 I HN 0.378 nan 8.210 nan 0.000 0.452 175 F N 7.671 127.647 119.950 0.044 0.000 2.404 175 F HA 0.564 5.039 4.527 -0.087 0.000 0.354 175 F C 0.110 175.926 175.800 0.027 0.000 1.122 175 F CA -0.810 57.008 58.000 -0.303 0.000 1.080 175 F CB 1.034 39.389 39.000 -1.076 0.000 1.131 175 F HN 0.197 nan 8.300 nan 0.000 0.471 176 I N 3.266 124.111 120.570 0.458 0.000 2.441 176 I HA 0.800 4.919 4.170 -0.085 0.000 0.295 176 I C -0.324 176.153 176.117 0.601 0.000 0.994 176 I CA -0.644 60.956 61.300 0.500 0.000 1.144 176 I CB 1.875 40.122 38.000 0.411 0.000 1.314 176 I HN 0.697 nan 8.210 nan 0.000 0.445 177 A N 3.310 126.434 122.820 0.507 0.000 2.604 177 A HA 0.847 5.116 4.320 -0.085 0.000 0.295 177 A C -0.716 177.135 177.584 0.446 0.000 1.067 177 A CA -0.596 51.713 52.037 0.452 0.000 0.683 177 A CB 1.896 21.164 19.000 0.446 0.000 1.281 177 A HN 0.670 nan 8.150 nan 0.000 0.407 178 T N -0.887 113.847 114.554 0.300 0.000 2.893 178 T HA 0.735 5.034 4.350 -0.085 0.000 0.291 178 T C 0.965 175.831 174.700 0.277 0.000 1.028 178 T CA 0.413 62.672 62.100 0.264 0.000 0.995 178 T CB 1.178 70.091 68.868 0.075 0.000 1.051 178 T HN 2.644 nan 8.240 nan 0.000 0.470 179 G N 2.700 111.680 108.800 0.300 0.000 2.690 179 G HA2 -0.413 3.496 3.960 -0.085 0.000 0.334 179 G HA3 -0.413 3.496 3.960 -0.085 0.000 0.334 179 G C 1.195 176.301 174.900 0.344 0.000 1.250 179 G CA 1.700 46.960 45.100 0.267 0.000 0.994 179 G HN 1.961 nan 8.290 nan 0.000 0.549 180 T N -0.260 114.443 114.554 0.249 0.000 3.163 180 T HA 0.313 4.612 4.350 -0.085 0.000 0.260 180 T C 2.243 177.065 174.700 0.202 0.000 1.156 180 T CA 1.303 63.558 62.100 0.259 0.000 1.072 180 T CB -0.262 68.794 68.868 0.314 0.000 0.937 180 T HN 1.570 nan 8.240 nan 0.000 0.528 181 G N 2.560 111.443 108.800 0.137 0.000 2.479 181 G HA2 -0.078 3.832 3.960 -0.085 0.000 0.220 181 G HA3 -0.078 3.832 3.960 -0.085 0.000 0.220 181 G C 1.270 176.063 174.900 -0.178 0.000 1.115 181 G CA 0.968 46.062 45.100 -0.011 0.000 0.757 181 G HN 0.728 nan 8.290 nan 0.000 0.560 182 I N -0.759 119.739 120.570 -0.120 0.000 2.928 182 I HA 0.141 4.261 4.170 -0.085 0.000 0.266 182 I C 2.411 178.374 176.117 -0.258 0.000 1.234 182 I CA 0.413 61.577 61.300 -0.226 0.000 1.483 182 I CB -0.594 37.194 38.000 -0.354 0.000 1.097 182 I HN -0.098 nan 8.210 nan 0.000 0.455 183 S N 1.938 117.544 115.700 -0.156 0.000 2.368 183 S HA -0.128 4.291 4.470 -0.085 0.000 0.226 183 S C -0.139 174.231 174.600 -0.384 0.000 1.044 183 S CA 2.357 60.453 58.200 -0.172 0.000 1.062 183 S CB -1.341 61.840 63.200 -0.031 0.000 0.931 183 S HN 0.425 nan 8.310 nan 0.000 0.440 184 P HA -0.040 nan 4.420 nan 0.000 0.217 184 P C 0.810 177.353 177.300 -1.261 0.000 1.151 184 P CA 1.108 63.743 63.100 -0.775 0.000 0.828 184 P CB -0.149 31.191 31.700 -0.600 0.000 0.788 185 Y N -1.267 118.478 120.300 -0.924 0.000 2.314 185 Y HA -0.098 4.400 4.550 -0.087 0.000 0.293 185 Y C 2.291 177.801 175.900 -0.651 0.000 1.129 185 Y CA -0.264 57.225 58.100 -1.019 0.000 1.201 185 Y CB -0.565 37.426 38.460 -0.780 0.000 0.999 185 Y HN -0.139 nan 8.280 nan 0.000 0.541 186 I N 0.231 120.581 120.570 -0.367 0.000 2.226 186 I HA -0.300 3.820 4.170 -0.085 0.000 0.245 186 I C 2.647 178.588 176.117 -0.293 0.000 1.100 186 I CA 1.893 63.004 61.300 -0.315 0.000 1.374 186 I CB -1.334 36.360 38.000 -0.510 0.000 1.057 186 I HN 0.257 nan 8.210 nan 0.000 0.413 187 S N 0.657 116.144 115.700 -0.355 0.000 2.368 187 S HA -0.160 4.259 4.470 -0.085 0.000 0.225 187 S C 2.242 176.778 174.600 -0.107 0.000 1.030 187 S CA 0.904 58.978 58.200 -0.211 0.000 0.999 187 S CB -1.189 61.893 63.200 -0.197 0.000 0.844 187 S HN 0.419 nan 8.310 nan 0.000 0.459 188 F N 1.812 121.572 119.950 -0.315 0.000 2.065 188 F HA -0.093 4.383 4.527 -0.086 0.000 0.298 188 F C 2.467 178.014 175.800 -0.422 0.000 1.112 188 F CA 1.074 58.812 58.000 -0.436 0.000 1.212 188 F CB -0.454 38.138 39.000 -0.680 0.000 0.975 188 F HN 0.182 nan 8.300 nan 0.000 0.476 189 L N 0.062 121.176 121.223 -0.182 0.000 2.079 189 L HA -0.240 4.050 4.340 -0.085 0.000 0.210 189 L C 2.208 178.958 176.870 -0.199 0.000 1.081 189 L CA 1.451 56.114 54.840 -0.297 0.000 0.752 189 L CB -0.639 41.157 42.059 -0.438 0.000 0.896 189 L HN 0.130 nan 8.230 nan 0.000 0.433 190 K N -0.040 120.341 120.400 -0.032 0.000 2.217 190 K HA -0.174 4.095 4.320 -0.085 0.000 0.202 190 K C 2.126 178.800 176.600 0.123 0.000 1.051 190 K CA 0.893 57.283 56.287 0.172 0.000 0.952 190 K CB 0.026 32.602 32.500 0.127 0.000 0.736 190 K HN 0.227 nan 8.250 nan 0.000 0.453 191 K N 1.246 121.639 120.400 -0.013 0.000 2.067 191 K HA -0.025 4.244 4.320 -0.085 0.000 0.203 191 K C 1.980 178.490 176.600 -0.152 0.000 1.048 191 K CA 0.577 56.834 56.287 -0.050 0.000 0.954 191 K CB 0.099 32.556 32.500 -0.071 0.000 0.737 191 K HN -0.017 nan 8.250 nan 0.000 0.444 192 L N -0.016 120.987 121.223 -0.367 0.000 2.056 192 L HA -0.090 4.200 4.340 -0.085 0.000 0.207 192 L C 1.536 178.081 176.870 -0.542 0.000 1.078 192 L CA 1.083 55.522 54.840 -0.669 0.000 0.749 192 L CB -0.256 41.010 42.059 -1.323 0.000 0.901 192 L HN 0.088 nan 8.230 nan 0.000 0.433 193 F N 0.042 119.886 119.950 -0.178 0.000 2.645 193 F HA 0.410 4.886 4.527 -0.086 0.000 0.300 193 F C 1.371 177.278 175.800 0.179 0.000 1.115 193 F CA -0.273 57.688 58.000 -0.064 0.000 1.355 193 F CB -0.775 38.147 39.000 -0.130 0.000 1.026 193 F HN 0.034 nan 8.300 nan 0.000 0.536 194 A N 0.034 122.997 122.820 0.239 0.000 2.511 194 A HA -0.340 3.929 4.320 -0.085 0.000 0.297 194 A C 0.201 177.977 177.584 0.320 0.000 1.476 194 A CA 0.267 52.441 52.037 0.228 0.000 0.757 194 A CB -2.866 16.236 19.000 0.170 0.000 1.072 194 A HN 0.486 nan 8.150 nan 0.000 0.413 195 Y N 0.598 121.074 120.300 0.294 0.000 2.526 195 Y HA 0.403 4.903 4.550 -0.083 0.000 0.330 195 Y C 0.386 176.358 175.900 0.119 0.000 1.156 195 Y CA 0.788 59.066 58.100 0.298 0.000 1.419 195 Y CB 0.554 39.264 38.460 0.416 0.000 1.250 195 Y HN 0.511 nan 8.280 nan 0.000 0.540 196 D N 5.866 125.962 120.400 -0.506 0.000 2.575 196 D HA 0.128 4.717 4.640 -0.085 0.000 0.250 196 D C 0.406 176.262 176.300 -0.740 0.000 1.279 196 D CA -0.529 53.200 54.000 -0.452 0.000 0.925 196 D CB 1.430 42.097 40.800 -0.223 0.000 1.261 196 D HN 0.720 nan 8.370 nan 0.000 0.567 197 K N 2.633 122.657 120.400 -0.625 0.000 2.103 197 K HA -0.098 4.172 4.320 -0.085 0.000 0.207 197 K C 0.605 177.004 176.600 -0.335 0.000 1.048 197 K CA 1.029 57.032 56.287 -0.472 0.000 0.930 197 K CB 0.206 32.624 32.500 -0.137 0.000 0.716 197 K HN 0.309 nan 8.250 nan 0.000 0.444 198 N N 0.846 119.395 118.700 -0.252 0.000 2.314 198 N HA 0.001 4.690 4.740 -0.085 0.000 0.200 198 N C -0.394 174.962 175.510 -0.256 0.000 1.135 198 N CA 0.310 53.257 53.050 -0.172 0.000 0.835 198 N CB 0.559 38.994 38.487 -0.086 0.000 0.989 198 N HN 0.178 nan 8.380 nan 0.000 0.478 199 N N 0.474 118.903 118.700 -0.451 0.000 2.620 199 N HA 0.174 4.863 4.740 -0.085 0.000 0.277 199 N C 0.750 175.785 175.510 -0.792 0.000 1.726 199 N CA 0.012 52.619 53.050 -0.739 0.000 0.840 199 N CB 0.631 38.888 38.487 -0.384 0.000 1.379 199 N HN 0.058 nan 8.380 nan 0.000 0.506 200 L N -0.099 120.672 121.223 -0.754 0.000 2.291 200 L HA -0.081 4.208 4.340 -0.085 0.000 0.214 200 L C 1.845 178.632 176.870 -0.137 0.000 1.120 200 L CA 1.140 55.739 54.840 -0.400 0.000 0.799 200 L CB -0.414 41.423 42.059 -0.370 0.000 0.925 200 L HN 0.337 nan 8.230 nan 0.000 0.446 201 Y N -1.233 119.088 120.300 0.035 0.000 2.373 201 Y HA 0.051 4.550 4.550 -0.084 0.000 0.293 201 Y C 1.142 177.072 175.900 0.049 0.000 1.129 201 Y CA -0.642 57.484 58.100 0.042 0.000 1.226 201 Y CB -1.137 37.333 38.460 0.017 0.000 1.000 201 Y HN 0.119 nan 8.280 nan 0.000 0.549 202 N N 1.759 120.452 118.700 -0.012 0.000 2.483 202 N HA 0.182 4.871 4.740 -0.085 0.000 0.269 202 N C 0.536 176.099 175.510 0.089 0.000 1.209 202 N CA -0.191 52.895 53.050 0.061 0.000 0.969 202 N CB 1.141 39.636 38.487 0.012 0.000 1.173 202 N HN 0.332 nan 8.380 nan 0.000 0.475 203 R N 0.598 121.179 120.500 0.134 0.000 2.102 203 R HA 0.152 4.441 4.340 -0.085 0.000 0.208 203 R C -0.023 176.430 176.300 0.256 0.000 1.131 203 R CA -0.194 56.039 56.100 0.221 0.000 1.054 203 R CB -0.042 30.384 30.300 0.210 0.000 0.954 203 R HN 0.461 nan 8.270 nan 0.000 0.465 204 N N 0.312 119.120 118.700 0.181 0.000 2.717 204 N HA -0.179 4.511 4.740 -0.085 0.000 0.248 204 N C -0.439 175.174 175.510 0.171 0.000 1.099 204 N CA 1.302 54.443 53.050 0.151 0.000 0.843 204 N CB -1.204 37.356 38.487 0.121 0.000 1.155 204 N HN 0.132 nan 8.380 nan 0.000 0.580 205 S N 0.303 116.141 115.700 0.229 0.000 2.505 205 S HA 0.262 4.682 4.470 -0.085 0.000 0.276 205 S C 1.033 175.713 174.600 0.134 0.000 1.274 205 S CA -0.463 57.855 58.200 0.198 0.000 1.053 205 S CB 0.368 63.716 63.200 0.248 0.000 0.919 205 S HN 0.163 nan 8.310 nan 0.000 0.490 206 N N 3.201 121.959 118.700 0.096 0.000 2.230 206 N HA 0.049 4.738 4.740 -0.085 0.000 0.202 206 N C -0.925 174.635 175.510 0.085 0.000 1.119 206 N CA 0.104 53.200 53.050 0.076 0.000 0.851 206 N CB 0.329 38.852 38.487 0.059 0.000 0.990 206 N HN 0.704 nan 8.380 nan 0.000 0.497 207 Y N 1.460 121.703 120.300 -0.095 0.000 2.341 207 Y HA 0.255 4.754 4.550 -0.085 0.000 0.337 207 Y C 1.220 177.066 175.900 -0.091 0.000 1.014 207 Y CA -0.346 57.665 58.100 -0.149 0.000 1.111 207 Y CB 1.175 39.430 38.460 -0.343 0.000 1.194 207 Y HN -0.064 nan 8.280 nan 0.000 0.462 208 T N 0.931 115.149 114.554 -0.561 0.000 3.043 208 T HA 0.360 4.659 4.350 -0.085 0.000 0.272 208 T C 0.869 175.245 174.700 -0.540 0.000 0.990 208 T CA 0.200 62.061 62.100 -0.398 0.000 0.897 208 T CB -0.360 68.408 68.868 -0.167 0.000 1.111 208 T HN 0.788 nan 8.240 nan 0.000 0.529 209 G N 0.598 108.738 108.800 -1.101 0.000 2.647 209 G HA2 0.387 4.296 3.960 -0.085 0.000 0.271 209 G HA3 0.387 4.296 3.960 -0.085 0.000 0.271 209 G C -1.231 173.527 174.900 -0.237 0.000 1.300 209 G CA -0.566 44.172 45.100 -0.603 0.000 0.997 209 G HN 0.436 nan 8.290 nan 0.000 0.533 210 Y N -0.763 119.466 120.300 -0.119 0.000 2.364 210 Y HA 0.628 5.127 4.550 -0.085 0.000 0.340 210 Y C -0.177 175.730 175.900 0.011 0.000 0.975 210 Y CA -0.941 57.124 58.100 -0.057 0.000 1.089 210 Y CB 1.392 39.749 38.460 -0.171 0.000 1.192 210 Y HN 0.296 nan 8.280 nan 0.000 0.454 211 I N 5.215 125.517 120.570 -0.446 0.000 2.465 211 I HA 0.375 4.494 4.170 -0.085 0.000 0.291 211 I C -0.790 175.018 176.117 -0.515 0.000 1.014 211 I CA -0.593 60.511 61.300 -0.327 0.000 1.093 211 I CB 2.157 40.088 38.000 -0.116 0.000 1.267 211 I HN 0.564 nan 8.210 nan 0.000 0.431 212 T N 6.846 121.197 114.554 -0.338 0.000 2.786 212 T HA 0.607 4.906 4.350 -0.085 0.000 0.283 212 T C -0.277 174.262 174.700 -0.269 0.000 0.992 212 T CA -0.347 61.584 62.100 -0.281 0.000 0.954 212 T CB 1.179 69.995 68.868 -0.086 0.000 0.934 212 T HN 0.256 nan 8.240 nan 0.000 0.440 213 I N 3.365 123.745 120.570 -0.317 0.000 2.406 213 I HA 0.402 4.521 4.170 -0.085 0.000 0.290 213 I C -1.074 174.875 176.117 -0.279 0.000 0.999 213 I CA -1.016 60.179 61.300 -0.176 0.000 1.124 213 I CB 1.365 39.310 38.000 -0.093 0.000 1.289 213 I HN 0.606 nan 8.210 nan 0.000 0.441 214 Y N 5.943 126.325 120.300 0.136 0.000 2.331 214 Y HA 0.437 4.937 4.550 -0.082 0.000 0.338 214 Y C -0.662 175.377 175.900 0.232 0.000 0.976 214 Y CA -0.624 57.577 58.100 0.168 0.000 1.137 214 Y CB 1.292 39.865 38.460 0.188 0.000 1.172 214 Y HN 0.373 nan 8.280 nan 0.000 0.478 215 Y N 2.330 122.704 120.300 0.122 0.000 2.329 215 Y HA 0.629 5.126 4.550 -0.088 0.000 0.328 215 Y C -0.268 175.725 175.900 0.154 0.000 0.992 215 Y CA -2.067 56.111 58.100 0.129 0.000 1.151 215 Y CB 1.682 40.171 38.460 0.050 0.000 1.150 215 Y HN 0.692 nan 8.280 nan 0.000 0.450 216 G N 5.540 114.452 108.800 0.186 0.000 2.356 216 G HA2 0.553 4.462 3.960 -0.085 0.000 0.312 216 G HA3 0.553 4.462 3.960 -0.085 0.000 0.312 216 G C -1.053 173.784 174.900 -0.104 0.000 1.096 216 G CA -0.260 44.865 45.100 0.042 0.000 0.950 216 G HN 0.724 nan 8.290 nan 0.000 0.428 217 V N 0.847 120.700 119.914 -0.101 0.000 3.167 217 V HA 0.540 4.609 4.120 -0.085 0.000 0.310 217 V C 0.833 177.103 176.094 0.293 0.000 1.207 217 V CA -1.116 61.197 62.300 0.022 0.000 1.059 217 V CB 1.161 32.917 31.823 -0.111 0.000 1.079 217 V HN 0.546 nan 8.190 nan 0.000 0.446 218 Y N 2.000 122.414 120.300 0.191 0.000 2.130 218 Y HA 0.143 4.640 4.550 -0.088 0.000 0.287 218 Y C 0.995 177.028 175.900 0.221 0.000 1.124 218 Y CA 2.168 60.395 58.100 0.210 0.000 1.118 218 Y CB 0.175 38.711 38.460 0.128 0.000 0.994 218 Y HN 1.038 nan 8.280 nan 0.000 0.497 219 N N -1.774 117.017 118.700 0.152 0.000 2.972 219 N HA 0.137 4.826 4.740 -0.085 0.000 0.262 219 N C 0.105 175.340 175.510 -0.458 0.000 1.478 219 N CA -0.318 52.539 53.050 -0.322 0.000 0.841 219 N CB 0.488 38.828 38.487 -0.245 0.000 1.512 219 N HN 0.027 nan 8.380 nan 0.000 0.548 220 E N -0.790 118.896 120.200 -0.857 0.000 2.160 220 E HA -0.147 4.152 4.350 -0.085 0.000 0.195 220 E C -0.055 176.434 176.600 -0.185 0.000 0.991 220 E CA 1.497 57.559 56.400 -0.563 0.000 0.810 220 E CB -0.108 29.302 29.700 -0.484 0.000 0.742 220 E HN 0.519 nan 8.360 nan 0.000 0.466 221 D N -0.915 119.401 120.400 -0.139 0.000 2.363 221 D HA 0.020 4.609 4.640 -0.085 0.000 0.226 221 D C 1.095 177.390 176.300 -0.009 0.000 1.020 221 D CA 0.404 54.367 54.000 -0.061 0.000 0.892 221 D CB 0.224 40.989 40.800 -0.059 0.000 0.900 221 D HN -0.038 nan 8.370 nan 0.000 0.531 222 S N -0.362 115.361 115.700 0.039 0.000 2.492 222 S HA 0.181 4.600 4.470 -0.085 0.000 0.218 222 S C 0.950 175.617 174.600 0.111 0.000 1.016 222 S CA -0.388 57.859 58.200 0.077 0.000 0.916 222 S CB 0.636 63.923 63.200 0.145 0.000 0.791 222 S HN 0.204 nan 8.310 nan 0.000 0.513 223 I N 3.293 123.949 120.570 0.142 0.000 3.015 223 I HA -0.105 4.014 4.170 -0.085 0.000 0.309 223 I C -0.234 176.042 176.117 0.266 0.000 1.229 223 I CA 0.470 61.935 61.300 0.275 0.000 1.430 223 I CB -0.018 38.131 38.000 0.248 0.000 1.347 223 I HN 0.121 nan 8.210 nan 0.000 0.544 224 L N 7.892 129.351 121.223 0.393 0.000 2.312 224 L HA 0.247 4.536 4.340 -0.085 0.000 0.281 224 L C -0.193 176.826 176.870 0.248 0.000 1.070 224 L CA -0.782 54.169 54.840 0.186 0.000 0.805 224 L CB 0.319 42.492 42.059 0.191 0.000 1.174 224 L HN 0.550 nan 8.230 nan 0.000 0.434 225 Y N 1.067 121.424 120.300 0.096 0.000 3.389 225 Y HA -0.272 4.226 4.550 -0.087 0.000 0.213 225 Y C 1.246 177.200 175.900 0.090 0.000 1.272 225 Y CA 0.292 58.420 58.100 0.047 0.000 1.444 225 Y CB -1.546 36.930 38.460 0.026 0.000 1.445 225 Y HN 0.530 nan 8.280 nan 0.000 0.583 226 L N -0.257 121.076 121.223 0.183 0.000 2.042 226 L HA -0.292 3.997 4.340 -0.085 0.000 0.210 226 L C 1.930 178.885 176.870 0.142 0.000 1.076 226 L CA 2.138 57.087 54.840 0.181 0.000 0.749 226 L CB -0.138 41.987 42.059 0.109 0.000 0.893 226 L HN 0.492 nan 8.230 nan 0.000 0.432 227 N N 0.352 119.105 118.700 0.088 0.000 2.036 227 N HA -0.254 4.435 4.740 -0.085 0.000 0.195 227 N C 1.667 177.209 175.510 0.054 0.000 1.037 227 N CA 1.733 54.818 53.050 0.059 0.000 0.855 227 N CB -0.342 38.155 38.487 0.017 0.000 1.033 227 N HN 0.355 nan 8.380 nan 0.000 0.423 228 E N 0.754 120.968 120.200 0.023 0.000 2.051 228 E HA -0.052 4.247 4.350 -0.085 0.000 0.192 228 E C 2.226 178.839 176.600 0.021 0.000 0.991 228 E CA 0.561 56.882 56.400 -0.132 0.000 0.799 228 E CB -0.332 29.272 29.700 -0.160 0.000 0.748 228 E HN 0.299 nan 8.360 nan 0.000 0.449 229 L N 0.621 121.964 121.223 0.199 0.000 2.017 229 L HA -0.222 4.067 4.340 -0.085 0.000 0.208 229 L C 2.323 179.334 176.870 0.234 0.000 1.073 229 L CA 1.453 56.465 54.840 0.287 0.000 0.745 229 L CB -0.390 41.871 42.059 0.337 0.000 0.894 229 L HN 0.181 nan 8.230 nan 0.000 0.432 230 E N -0.835 119.477 120.200 0.187 0.000 2.051 230 E HA -0.289 4.011 4.350 -0.085 0.000 0.192 230 E C 2.033 178.691 176.600 0.097 0.000 0.991 230 E CA 1.672 58.157 56.400 0.141 0.000 0.799 230 E CB -0.277 29.493 29.700 0.116 0.000 0.748 230 E HN 0.438 nan 8.360 nan 0.000 0.449 231 Y N 0.513 120.778 120.300 -0.058 0.000 2.128 231 Y HA -0.255 4.244 4.550 -0.085 0.000 0.284 231 Y C 1.826 177.653 175.900 -0.121 0.000 1.154 231 Y CA 1.670 59.689 58.100 -0.135 0.000 1.149 231 Y CB -0.421 37.904 38.460 -0.225 0.000 0.976 231 Y HN -0.021 nan 8.280 nan 0.000 0.505 232 F N 0.120 120.080 119.950 0.017 0.000 2.234 232 F HA -0.216 4.259 4.527 -0.085 0.000 0.299 232 F C 2.681 178.376 175.800 -0.175 0.000 1.087 232 F CA 1.289 59.210 58.000 -0.131 0.000 1.340 232 F CB -0.373 38.599 39.000 -0.045 0.000 1.031 232 F HN 0.109 nan 8.300 nan 0.000 0.500 233 Q N 0.552 120.403 119.800 0.084 0.000 2.124 233 Q HA -0.233 4.056 4.340 -0.085 0.000 0.202 233 Q C 2.158 178.129 176.000 -0.047 0.000 0.977 233 Q CA 1.471 57.292 55.803 0.031 0.000 0.850 233 Q CB -0.024 28.760 28.738 0.075 0.000 0.901 233 Q HN 0.283 nan 8.270 nan 0.000 0.429 234 K N -0.880 119.453 120.400 -0.113 0.000 2.243 234 K HA -0.003 4.266 4.320 -0.085 0.000 0.201 234 K C 1.749 178.177 176.600 -0.287 0.000 1.051 234 K CA 0.447 56.641 56.287 -0.155 0.000 0.970 234 K CB 0.285 32.710 32.500 -0.124 0.000 0.755 234 K HN 0.179 nan 8.250 nan 0.000 0.465 235 M N -0.069 119.233 119.600 -0.498 0.000 2.435 235 M HA 0.010 4.440 4.480 -0.085 0.000 0.265 235 M C -0.099 175.635 176.300 -0.944 0.000 1.104 235 M CA 1.070 55.870 55.300 -0.834 0.000 1.140 235 M CB 0.307 32.141 32.600 -1.277 0.000 1.372 235 M HN -0.007 nan 8.290 nan 0.000 0.456 236 Y N -0.275 119.909 120.300 -0.193 0.000 2.490 236 Y HA 0.297 4.796 4.550 -0.085 0.000 0.346 236 Y C -1.743 174.104 175.900 -0.088 0.000 1.023 236 Y CA -2.103 55.915 58.100 -0.135 0.000 1.142 236 Y CB -0.093 38.221 38.460 -0.244 0.000 1.126 236 Y HN 0.075 nan 8.280 nan 0.000 0.647 237 P HA -0.079 nan 4.420 nan 0.000 0.230 237 P C -0.147 177.200 177.300 0.079 0.000 1.158 237 P CA 1.211 64.330 63.100 0.032 0.000 0.769 237 P CB 0.284 31.992 31.700 0.012 0.000 0.807 238 N N -1.446 117.326 118.700 0.119 0.000 2.235 238 N HA 0.100 4.790 4.740 -0.085 0.000 0.231 238 N C 0.668 176.320 175.510 0.237 0.000 1.177 238 N CA -0.296 52.862 53.050 0.181 0.000 0.874 238 N CB -0.261 38.309 38.487 0.137 0.000 1.097 238 N HN -0.118 nan 8.380 nan 0.000 0.518 239 N N 0.174 118.963 118.700 0.149 0.000 2.193 239 N HA 0.291 4.980 4.740 -0.085 0.000 0.210 239 N C -0.782 174.625 175.510 -0.171 0.000 1.215 239 N CA 0.038 53.148 53.050 0.100 0.000 0.901 239 N CB 1.765 40.401 38.487 0.248 0.000 1.060 239 N HN 0.289 nan 8.380 nan 0.000 0.508 240 I N 0.317 120.753 120.570 -0.224 0.000 2.692 240 I HA 0.361 4.480 4.170 -0.085 0.000 0.293 240 I C -1.719 174.223 176.117 -0.292 0.000 1.200 240 I CA -0.681 60.430 61.300 -0.314 0.000 1.036 240 I CB 2.195 40.131 38.000 -0.107 0.000 1.258 240 I HN -0.208 nan 8.210 nan 0.000 0.421 241 N N 7.309 125.786 118.700 -0.372 0.000 2.371 241 N HA 0.578 5.267 4.740 -0.085 0.000 0.291 241 N C -1.844 173.410 175.510 -0.426 0.000 1.053 241 N CA -0.376 52.496 53.050 -0.297 0.000 0.870 241 N CB 1.830 40.207 38.487 -0.184 0.000 1.503 241 N HN 0.469 nan 8.380 nan 0.000 0.485 242 I N 2.835 123.152 120.570 -0.423 0.000 2.433 242 I HA 0.324 4.443 4.170 -0.085 0.000 0.292 242 I C -0.565 175.213 176.117 -0.566 0.000 1.001 242 I CA -0.804 60.215 61.300 -0.468 0.000 1.119 242 I CB 1.501 39.312 38.000 -0.314 0.000 1.289 242 I HN 0.385 nan 8.210 nan 0.000 0.438 243 H N 5.849 124.740 119.070 -0.298 0.000 2.539 243 H HA 0.373 4.878 4.556 -0.086 0.000 0.332 243 H C -1.297 173.926 175.328 -0.175 0.000 1.031 243 H CA -0.583 55.383 56.048 -0.136 0.000 1.206 243 H CB 1.225 30.977 29.762 -0.017 0.000 1.446 243 H HN 0.409 nan 8.280 nan 0.000 0.496 244 Y N 1.428 121.773 120.300 0.075 0.000 2.320 244 Y HA 0.288 4.786 4.550 -0.086 0.000 0.334 244 Y C 0.395 176.088 175.900 -0.346 0.000 1.055 244 Y CA -0.696 57.267 58.100 -0.229 0.000 1.143 244 Y CB 1.445 39.581 38.460 -0.541 0.000 1.193 244 Y HN 0.248 nan 8.280 nan 0.000 0.477 245 V N 5.200 125.015 119.914 -0.165 0.000 2.357 245 V HA 0.307 4.377 4.120 -0.085 0.000 0.284 245 V C -0.733 175.252 176.094 -0.182 0.000 1.018 245 V CA -0.993 61.262 62.300 -0.075 0.000 0.841 245 V CB 0.180 32.078 31.823 0.124 0.000 0.991 245 V HN 0.446 nan 8.190 nan 0.000 0.437 246 F N 2.625 122.671 119.950 0.160 0.000 2.408 246 F HA 0.369 4.845 4.527 -0.085 0.000 0.344 246 F C 1.606 177.436 175.800 0.050 0.000 1.112 246 F CA -0.481 57.560 58.000 0.068 0.000 1.096 246 F CB 1.978 40.978 39.000 0.001 0.000 1.129 246 F HN 0.567 nan 8.300 nan 0.000 0.486 247 S N 2.452 118.283 115.700 0.219 0.000 2.414 247 S HA -0.084 4.335 4.470 -0.085 0.000 0.227 247 S C 0.385 175.001 174.600 0.026 0.000 1.022 247 S CA 0.459 58.753 58.200 0.157 0.000 0.958 247 S CB -0.536 62.882 63.200 0.363 0.000 0.797 247 S HN 0.605 nan 8.310 nan 0.000 0.493 248 Y N 3.544 123.680 120.300 -0.272 0.000 2.595 248 Y HA 0.497 4.997 4.550 -0.084 0.000 0.336 248 Y C -0.419 175.368 175.900 -0.188 0.000 0.996 248 Y CA -0.893 57.042 58.100 -0.274 0.000 1.260 248 Y CB 0.101 38.253 38.460 -0.513 0.000 1.108 248 Y HN 0.338 nan 8.280 nan 0.000 0.509 249 K N 4.636 125.123 120.400 0.144 0.000 2.592 249 K HA 0.327 4.596 4.320 -0.085 0.000 0.259 249 K C -2.050 174.504 176.600 -0.077 0.000 0.937 249 K CA -0.888 55.342 56.287 -0.095 0.000 0.874 249 K CB 1.428 33.628 32.500 -0.500 0.000 1.339 249 K HN 0.498 nan 8.250 nan 0.000 0.425 255 T N -0.121 114.411 114.554 -0.036 0.000 2.754 255 T HA 0.646 4.945 4.350 -0.085 0.000 0.286 255 T C 0.601 175.267 174.700 -0.056 0.000 0.997 255 T CA -0.167 61.916 62.100 -0.029 0.000 0.982 255 T CB 0.826 69.693 68.868 -0.001 0.000 1.027 255 T HN 0.703 nan 8.240 nan 0.000 0.529 256 S N 0.461 116.116 115.700 -0.076 0.000 2.525 256 S HA 0.526 4.946 4.470 -0.085 0.000 0.278 256 S C -1.097 173.378 174.600 -0.208 0.000 1.234 256 S CA -0.597 57.474 58.200 -0.215 0.000 1.058 256 S CB -0.059 63.017 63.200 -0.207 0.000 0.983 256 S HN 0.571 nan 8.310 nan 0.000 0.495 257 F N 3.743 123.387 119.950 -0.510 0.000 2.445 257 F HA 0.565 5.046 4.527 -0.077 0.000 0.348 257 F C -1.148 174.386 175.800 -0.444 0.000 1.125 257 F CA -0.594 57.197 58.000 -0.349 0.000 0.983 257 F CB 0.566 39.459 39.000 -0.178 0.000 1.198 257 F HN 0.515 nan 8.300 nan 0.000 0.436 258 Y N 3.034 123.144 120.300 -0.317 0.000 2.753 258 Y HA 0.342 4.849 4.550 -0.072 0.000 0.324 258 Y C 0.842 176.575 175.900 -0.278 0.000 1.147 258 Y CA -0.791 57.202 58.100 -0.179 0.000 1.173 258 Y CB 0.489 38.882 38.460 -0.111 0.000 1.361 258 Y HN 0.228 nan 8.280 nan 0.000 0.545 259 V N 0.633 120.600 119.914 0.089 0.000 2.490 259 V HA -0.247 3.822 4.120 -0.085 0.000 0.250 259 V C 1.938 177.972 176.094 -0.099 0.000 1.061 259 V CA 2.500 64.812 62.300 0.020 0.000 1.064 259 V CB -0.310 31.582 31.823 0.115 0.000 0.670 259 V HN 0.901 nan 8.190 nan 0.000 0.461 260 Q N 0.576 120.324 119.800 -0.087 0.000 1.975 260 Q HA -0.226 4.063 4.340 -0.085 0.000 0.205 260 Q C 1.440 177.320 176.000 -0.200 0.000 0.990 260 Q CA 2.241 57.969 55.803 -0.124 0.000 0.845 260 Q CB -0.364 28.333 28.738 -0.068 0.000 0.913 260 Q HN 0.915 nan 8.270 nan 0.000 0.420 261 D N -0.700 119.530 120.400 -0.283 0.000 2.352 261 D HA -0.067 4.522 4.640 -0.085 0.000 0.236 261 D C 1.021 177.039 176.300 -0.470 0.000 1.148 261 D CA 0.178 53.993 54.000 -0.308 0.000 0.844 261 D CB 0.272 40.873 40.800 -0.331 0.000 0.933 261 D HN 0.292 nan 8.370 nan 0.000 0.507 262 E N 0.859 120.803 120.200 -0.426 0.000 2.290 262 E HA 0.046 4.345 4.350 -0.085 0.000 0.197 262 E C 2.135 178.670 176.600 -0.109 0.000 0.948 262 E CA -0.117 56.202 56.400 -0.136 0.000 0.895 262 E CB 0.288 29.988 29.700 -0.000 0.000 0.865 262 E HN 0.300 nan 8.360 nan 0.000 0.486 263 I N 0.730 121.116 120.570 -0.307 0.000 2.361 263 I HA -0.266 3.853 4.170 -0.085 0.000 0.251 263 I C 2.277 178.198 176.117 -0.327 0.000 1.133 263 I CA 1.061 62.028 61.300 -0.555 0.000 1.413 263 I CB -0.322 37.178 38.000 -0.833 0.000 1.073 263 I HN 0.138 nan 8.210 nan 0.000 0.424 264 Y N 2.487 122.626 120.300 -0.268 0.000 2.220 264 Y HA -0.241 4.260 4.550 -0.081 0.000 0.291 264 Y C 2.339 178.207 175.900 -0.053 0.000 1.129 264 Y CA 1.566 59.575 58.100 -0.151 0.000 1.161 264 Y CB -0.016 38.372 38.460 -0.120 0.000 0.997 264 Y HN 0.109 nan 8.280 nan 0.000 0.522 265 K N 1.138 121.623 120.400 0.142 0.000 2.616 265 K HA -0.065 4.204 4.320 -0.085 0.000 0.192 265 K C -0.050 176.573 176.600 0.039 0.000 1.031 265 K CA 0.902 57.272 56.287 0.137 0.000 1.004 265 K CB -0.338 32.316 32.500 0.256 0.000 0.810 265 K HN 0.429 nan 8.250 nan 0.000 0.497 266 R N 0.218 120.704 120.500 -0.024 0.000 2.522 266 R HA 0.166 4.455 4.340 -0.085 0.000 0.314 266 R C 0.218 176.511 176.300 -0.012 0.000 1.178 266 R CA -0.617 55.482 56.100 -0.002 0.000 1.294 266 R CB -0.107 30.227 30.300 0.056 0.000 1.345 266 R HN 0.174 nan 8.270 nan 0.000 0.710 267 K N -0.273 120.049 120.400 -0.130 0.000 2.280 267 K HA -0.043 4.226 4.320 -0.085 0.000 0.202 267 K C 0.557 177.192 176.600 0.059 0.000 1.047 267 K CA 1.656 57.877 56.287 -0.108 0.000 0.942 267 K CB -0.019 32.270 32.500 -0.353 0.000 0.739 267 K HN 0.091 nan 8.250 nan 0.000 0.457 268 T N 2.362 116.936 114.554 0.033 0.000 2.698 268 T HA -0.156 4.144 4.350 -0.085 0.000 0.260 268 T C 1.713 176.484 174.700 0.119 0.000 1.044 268 T CA 1.761 63.897 62.100 0.061 0.000 1.149 268 T CB -0.252 68.634 68.868 0.031 0.000 0.864 268 T HN 0.638 nan 8.240 nan 0.000 0.419 269 E N 0.818 121.102 120.200 0.139 0.000 2.160 269 E HA -0.157 4.142 4.350 -0.085 0.000 0.195 269 E C 1.940 178.680 176.600 0.233 0.000 0.991 269 E CA 1.005 57.507 56.400 0.170 0.000 0.810 269 E CB -0.657 29.148 29.700 0.174 0.000 0.742 269 E HN 0.473 nan 8.360 nan 0.000 0.466 270 F N 1.657 121.679 119.950 0.121 0.000 2.134 270 F HA -0.054 4.424 4.527 -0.082 0.000 0.299 270 F C 1.946 177.839 175.800 0.156 0.000 1.097 270 F CA 1.292 59.379 58.000 0.144 0.000 1.264 270 F CB -0.049 38.983 39.000 0.053 0.000 1.001 270 F HN -0.065 nan 8.300 nan 0.000 0.479 271 L N 0.032 121.389 121.223 0.224 0.000 2.017 271 L HA -0.272 4.017 4.340 -0.085 0.000 0.208 271 L C 2.356 179.294 176.870 0.113 0.000 1.073 271 L CA 1.417 56.352 54.840 0.159 0.000 0.745 271 L CB -0.863 41.280 42.059 0.140 0.000 0.894 271 L HN 0.156 nan 8.230 nan 0.000 0.432 272 N N -0.029 118.735 118.700 0.106 0.000 2.223 272 N HA -0.146 4.544 4.740 -0.085 0.000 0.185 272 N C 1.915 177.526 175.510 0.169 0.000 1.016 272 N CA 1.173 54.282 53.050 0.099 0.000 0.863 272 N CB -0.081 38.471 38.487 0.109 0.000 0.983 272 N HN 0.300 nan 8.380 nan 0.000 0.429 273 L N -0.457 120.855 121.223 0.149 0.000 1.988 273 L HA -0.155 4.134 4.340 -0.085 0.000 0.207 273 L C 2.281 179.216 176.870 0.109 0.000 1.071 273 L CA 1.114 56.041 54.840 0.145 0.000 0.744 273 L CB -0.571 41.493 42.059 0.009 0.000 0.893 273 L HN 0.063 nan 8.230 nan 0.000 0.433 274 F N 0.724 120.569 119.950 -0.174 0.000 2.102 274 F HA -0.127 4.352 4.527 -0.079 0.000 0.298 274 F C 1.433 177.187 175.800 -0.078 0.000 1.105 274 F CA 0.998 58.897 58.000 -0.169 0.000 1.239 274 F CB -0.183 38.664 39.000 -0.255 0.000 0.991 274 F HN 0.093 nan 8.300 nan 0.000 0.474 278 K N -0.651 119.637 120.400 -0.187 0.000 3.129 278 K HA -0.234 4.035 4.320 -0.085 0.000 0.273 278 K C 0.177 176.659 176.600 -0.197 0.000 1.123 278 K CA 0.958 57.098 56.287 -0.246 0.000 0.800 278 K CB -3.182 nan 32.500 nan 0.000 1.238 278 K HN 0.457 nan 8.250 nan 0.000 0.492 279 C N 2.329 121.544 119.300 -0.142 0.000 2.596 279 C HA 0.234 4.644 4.460 -0.085 0.000 0.414 279 C C 0.810 175.817 174.990 0.028 0.000 1.396 279 C CA -0.429 58.559 59.018 -0.050 0.000 1.698 279 C CB -0.026 27.739 27.740 0.042 0.000 2.572 279 C HN 0.625 nan 8.230 nan 0.000 0.604 280 E N 2.865 123.007 120.200 -0.097 0.000 2.129 280 E HA 0.178 4.477 4.350 -0.085 0.000 0.283 280 E C -0.251 176.477 176.600 0.214 0.000 1.080 280 E CA -0.312 56.117 56.400 0.048 0.000 0.867 280 E CB 1.026 30.715 29.700 -0.018 0.000 1.056 280 E HN 0.462 nan 8.360 nan 0.000 0.404 281 L N 4.906 126.227 121.223 0.163 0.000 2.349 281 L HA 0.258 4.547 4.340 -0.085 0.000 0.275 281 L C -1.297 175.682 176.870 0.182 0.000 1.115 281 L CA -0.265 54.690 54.840 0.191 0.000 0.820 281 L CB 0.128 42.226 42.059 0.065 0.000 1.135 281 L HN 0.308 nan 8.230 nan 0.000 0.445 282 Y N 4.902 125.475 120.300 0.455 0.000 2.492 282 Y HA 0.643 5.141 4.550 -0.087 0.000 0.346 282 Y C -0.431 175.874 175.900 0.676 0.000 0.997 282 Y CA -0.579 57.904 58.100 0.638 0.000 1.025 282 Y CB 1.941 40.876 38.460 0.790 0.000 1.263 282 Y HN 0.401 nan 8.280 nan 0.000 0.454 283 I N 2.940 124.035 120.570 0.875 0.000 2.512 283 I HA 0.389 4.508 4.170 -0.085 0.000 0.287 283 I C -1.401 175.013 176.117 0.496 0.000 1.069 283 I CA -0.543 61.128 61.300 0.618 0.000 1.056 283 I CB 1.747 39.966 38.000 0.365 0.000 1.229 283 I HN 0.583 nan 8.210 nan 0.000 0.429 284 C N 5.823 125.339 119.300 0.360 0.000 2.442 284 C HA 0.921 5.330 4.460 -0.085 0.000 0.335 284 C C 0.446 175.387 174.990 -0.081 0.000 1.134 284 C CA 0.632 59.635 59.018 -0.026 0.000 1.344 284 C CB -0.275 27.308 27.740 -0.261 0.000 1.956 284 C HN 1.113 nan 8.230 nan 0.000 0.438 285 G N 5.338 113.991 108.800 -0.245 0.000 2.350 285 G HA2 0.103 4.012 3.960 -0.085 0.000 0.085 285 G HA3 0.103 4.012 3.960 -0.085 0.000 0.085 285 G C -1.392 173.320 174.900 -0.314 0.000 1.159 285 G CA -0.733 44.133 45.100 -0.391 0.000 1.146 285 G HN 0.618 nan 8.290 nan 0.000 0.449 286 K N 1.789 122.078 120.400 -0.185 0.000 2.451 286 K HA 0.136 4.405 4.320 -0.085 0.000 0.280 286 K C 1.632 178.184 176.600 -0.079 0.000 1.020 286 K CA 0.522 56.725 56.287 -0.140 0.000 1.008 286 K CB 1.516 33.929 32.500 -0.144 0.000 0.917 286 K HN 0.820 nan 8.250 nan 0.000 0.478 287 K N 0.828 121.192 120.400 -0.060 0.000 2.097 287 K HA -0.096 4.173 4.320 -0.085 0.000 0.206 287 K C 1.349 177.956 176.600 0.013 0.000 1.049 287 K CA 1.481 57.764 56.287 -0.007 0.000 0.933 287 K CB -0.098 32.401 32.500 -0.001 0.000 0.717 287 K HN 0.278 nan 8.250 nan 0.000 0.442 288 S N 1.037 116.714 115.700 -0.038 0.000 2.465 288 S HA -0.099 4.320 4.470 -0.085 0.000 0.241 288 S C 1.718 176.327 174.600 0.014 0.000 1.000 288 S CA 1.078 59.247 58.200 -0.050 0.000 0.964 288 S CB -0.373 62.767 63.200 -0.099 0.000 0.763 288 S HN 0.187 nan 8.310 nan 0.000 0.512 289 I N 1.531 122.115 120.570 0.023 0.000 2.361 289 I HA -0.087 4.032 4.170 -0.085 0.000 0.251 289 I C 2.210 178.383 176.117 0.093 0.000 1.133 289 I CA 1.106 62.432 61.300 0.043 0.000 1.413 289 I CB -0.275 37.753 38.000 0.048 0.000 1.073 289 I HN 0.119 nan 8.210 nan 0.000 0.424 290 R N -0.937 119.653 120.500 0.150 0.000 2.366 290 R HA -0.110 4.179 4.340 -0.085 0.000 0.201 290 R C 0.550 176.942 176.300 0.154 0.000 1.057 290 R CA 0.568 56.760 56.100 0.154 0.000 1.086 290 R CB -0.061 30.335 30.300 0.162 0.000 0.914 290 R HN 0.368 nan 8.270 nan 0.000 0.476 291 Y N -1.826 118.464 120.300 -0.017 0.000 2.471 291 Y HA 0.179 4.719 4.550 -0.016 0.000 0.249 291 Y C 1.417 177.302 175.900 -0.026 0.000 1.116 291 Y CA -0.155 57.932 58.100 -0.021 0.000 1.240 291 Y CB 0.834 39.278 38.460 -0.028 0.000 1.251 291 Y HN -0.187 nan 8.280 nan 0.000 0.527 292 K N -0.966 119.482 120.400 0.081 0.000 2.325 292 K HA 0.195 4.464 4.320 -0.085 0.000 0.203 292 K C 1.833 178.444 176.600 0.019 0.000 1.128 292 K CA 0.773 57.085 56.287 0.042 0.000 0.931 292 K CB -0.477 32.020 32.500 -0.004 0.000 1.125 292 K HN 0.015 nan 8.250 nan 0.000 0.487 293 V N 1.789 121.682 119.914 -0.036 0.000 2.343 293 V HA -0.082 3.987 4.120 -0.085 0.000 0.247 293 V C 1.398 177.501 176.094 0.015 0.000 1.051 293 V CA 1.219 63.478 62.300 -0.069 0.000 1.036 293 V CB -0.349 31.452 31.823 -0.037 0.000 0.654 293 V HN 0.229 nan 8.190 nan 0.000 0.451 294 M N 0.697 120.291 119.600 -0.010 0.000 2.084 294 M HA 0.359 4.789 4.480 -0.085 0.000 0.351 294 M C -1.042 175.229 176.300 -0.048 0.000 1.240 294 M CA 0.182 55.455 55.300 -0.045 0.000 1.083 294 M CB 0.775 33.327 32.600 -0.081 0.000 1.593 294 M HN 0.247 nan 8.290 nan 0.000 0.463 308 K N 1.355 121.747 120.400 -0.014 0.000 2.505 308 K HA 0.035 4.304 4.320 -0.085 0.000 0.192 308 K C 0.961 177.498 176.600 -0.105 0.000 1.025 308 K CA 0.270 56.516 56.287 -0.069 0.000 1.086 308 K CB 0.315 32.776 32.500 -0.066 0.000 0.840 308 K HN 0.265 nan 8.250 nan 0.000 0.514 309 K N 0.725 121.083 120.400 -0.069 0.000 2.155 309 K HA -0.074 4.195 4.320 -0.085 0.000 0.203 309 K C 1.585 178.083 176.600 -0.170 0.000 1.052 309 K CA 1.052 57.282 56.287 -0.095 0.000 0.948 309 K CB -0.002 32.477 32.500 -0.035 0.000 0.728 309 K HN 0.179 nan 8.250 nan 0.000 0.448 310 R N 0.927 121.374 120.500 -0.089 0.000 2.317 310 R HA 0.127 4.416 4.340 -0.085 0.000 0.208 310 R C -0.005 176.184 176.300 -0.185 0.000 0.914 310 R CA -0.028 56.047 56.100 -0.042 0.000 1.060 310 R CB 0.401 30.793 30.300 0.154 0.000 1.015 310 R HN -0.132 nan 8.270 nan 0.000 0.498 311 V N 2.449 122.160 119.914 -0.337 0.000 2.370 311 V HA 0.207 4.276 4.120 -0.085 0.000 0.279 311 V C -0.119 175.695 176.094 -0.467 0.000 1.029 311 V CA -0.638 61.488 62.300 -0.291 0.000 0.870 311 V CB 1.278 32.997 31.823 -0.172 0.000 0.984 311 V HN 0.233 nan 8.190 nan 0.000 0.451 312 H N 3.401 122.400 119.070 -0.117 0.000 2.529 312 H HA 0.714 5.218 4.556 -0.086 0.000 0.348 312 H C -1.001 174.568 175.328 0.401 0.000 1.079 312 H CA -0.551 55.527 56.048 0.050 0.000 1.198 312 H CB 2.681 32.297 29.762 -0.243 0.000 1.521 312 H HN 0.480 nan 8.280 nan 0.000 0.514 313 V N 2.663 122.899 119.914 0.536 0.000 2.760 313 V HA 0.318 4.387 4.120 -0.085 0.000 0.309 313 V C -1.084 175.167 176.094 0.261 0.000 1.077 313 V CA -0.490 62.070 62.300 0.433 0.000 0.910 313 V CB 2.432 34.398 31.823 0.238 0.000 1.008 313 V HN 0.927 nan 8.190 nan 0.000 0.424 314 E N 4.754 124.944 120.200 -0.017 0.000 2.302 314 E HA 0.587 4.886 4.350 -0.085 0.000 0.263 314 E C -1.550 174.996 176.600 -0.089 0.000 0.897 314 E CA -0.534 55.767 56.400 -0.165 0.000 0.809 314 E CB 2.036 31.356 29.700 -0.633 0.000 1.270 314 E HN 0.775 nan 8.360 nan 0.000 0.410 315 V N 1.990 121.918 119.914 0.022 0.000 2.628 315 V HA 0.846 4.915 4.120 -0.085 0.000 0.306 315 V C -0.831 175.335 176.094 0.119 0.000 1.045 315 V CA -0.482 61.821 62.300 0.005 0.000 0.905 315 V CB 0.671 32.501 31.823 0.013 0.000 0.997 315 V HN 0.679 nan 8.190 nan 0.000 0.436 316 Y N 0.000 120.278 120.300 -0.037 0.000 2.660 316 Y HA 0.000 4.500 4.550 -0.084 0.000 0.201 316 Y CA 0.000 58.080 58.100 -0.033 0.000 1.940 316 Y CB 0.000 38.427 38.460 -0.054 0.000 1.050 316 Y HN 0.000 nan 8.280 nan 0.000 0.758