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 1vfz_1_A DATA FIRST_RESID 4 DATA SEQUENCE ASVKVAVRVR PFNSREMSRD SKCIIQMSGS TTTIVNPKQP KETPKSFSFD DATA SEQUENCE YSYWSHTSPE DINYASQKQV YRDIGEEMLQ HAFEGYNVCI FAYGQTGAGK DATA SEQUENCE SYTMMGKQEK DQQGIIPQLC EDLFSRINDT TNDNMSYSVE VSYMEIYCER DATA SEQUENCE VRDLLNPKNK GNLRVREHPL LGPYVEDLSK LAVTSYNDIQ DLMDSGNKPR DATA SEQUENCE TVAATNMNET SSRSHAVFNI IFTQKRHDXX TNITTEKVSK ISLVDLAGSE DATA SEQUENCE RADSTGAKGT RLKEGANINK SLTTLGKVIS ALAEMDSGPX XXXXXXXXXF DATA SEQUENCE IPYRDSVLTW LLRENLGGNS RTAMVAALSP ADINYDETLS TLRYADRAKQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.570 177.584 -0.023 0.000 1.274 4 A CA 0.000 52.037 52.037 0.000 0.000 0.836 4 A CB 0.000 19.008 19.000 0.013 0.000 0.831 5 S N -0.445 115.243 115.700 -0.020 0.000 2.486 5 S HA 0.378 4.848 4.470 0.000 0.000 0.220 5 S C 0.352 174.946 174.600 -0.010 0.000 1.011 5 S CA 1.081 59.261 58.200 -0.032 0.000 0.921 5 S CB -0.074 63.114 63.200 -0.021 0.000 0.785 5 S HN 1.478 nan 8.310 nan 0.000 0.517 6 V N 1.216 121.135 119.914 0.007 0.000 2.841 6 V HA 0.688 4.809 4.120 0.000 0.000 0.310 6 V C -1.077 175.046 176.094 0.048 0.000 1.090 6 V CA -0.795 61.523 62.300 0.030 0.000 0.930 6 V CB 2.181 34.016 31.823 0.020 0.000 1.014 6 V HN 0.106 nan 8.190 nan 0.000 0.425 7 K N 2.053 122.499 120.400 0.077 0.000 2.422 7 K HA 0.865 5.185 4.320 0.000 0.000 0.251 7 K C -1.502 175.176 176.600 0.129 0.000 0.933 7 K CA -0.495 55.859 56.287 0.112 0.000 0.798 7 K CB 2.269 34.851 32.500 0.137 0.000 1.238 7 K HN 0.446 nan 8.250 nan 0.000 0.428 8 V N 1.493 121.499 119.914 0.153 0.000 2.686 8 V HA 0.900 5.021 4.120 0.000 0.000 0.306 8 V C -1.014 175.158 176.094 0.130 0.000 1.065 8 V CA -0.948 61.431 62.300 0.132 0.000 0.894 8 V CB 1.753 33.674 31.823 0.163 0.000 1.004 8 V HN 0.855 nan 8.190 nan 0.000 0.424 9 A N 3.570 126.405 122.820 0.026 0.000 2.556 9 A HA 1.008 5.328 4.320 0.000 0.000 0.294 9 A C -0.879 176.584 177.584 -0.201 0.000 1.091 9 A CA -0.572 51.448 52.037 -0.028 0.000 0.704 9 A CB 2.282 21.358 19.000 0.127 0.000 1.300 9 A HN 1.644 nan 8.150 nan 0.000 0.406 10 V N -1.218 118.537 119.914 -0.265 0.000 2.864 10 V HA 0.930 5.050 4.120 0.000 0.000 0.314 10 V C -0.406 175.690 176.094 0.004 0.000 1.073 10 V CA -0.921 61.236 62.300 -0.237 0.000 0.956 10 V CB 1.845 33.385 31.823 -0.472 0.000 1.023 10 V HN 1.067 nan 8.190 nan 0.000 0.435 11 R N 1.796 122.325 120.500 0.049 0.000 2.515 11 R HA 0.689 5.030 4.340 0.000 0.000 0.291 11 R C -2.037 174.286 176.300 0.039 0.000 1.046 11 R CA -0.447 55.723 56.100 0.118 0.000 0.914 11 R CB 2.287 32.681 30.300 0.157 0.000 1.191 11 R HN 0.871 nan 8.270 nan 0.000 0.435 12 V N 5.580 125.508 119.914 0.023 0.000 2.481 12 V HA 0.532 4.652 4.120 0.000 0.000 0.286 12 V C -0.103 175.903 176.094 -0.147 0.000 1.042 12 V CA -0.464 61.802 62.300 -0.057 0.000 0.928 12 V CB 1.266 33.059 31.823 -0.050 0.000 0.986 12 V HN 0.863 nan 8.190 nan 0.000 0.462 13 R N 5.951 126.373 120.500 -0.129 0.000 2.705 13 R HA 0.744 5.084 4.340 0.000 0.000 0.246 13 R C -2.725 173.512 176.300 -0.105 0.000 1.142 13 R CA -2.021 53.995 56.100 -0.139 0.000 1.114 13 R CB 0.397 30.627 30.300 -0.117 0.000 1.256 13 R HN 0.406 nan 8.270 nan 0.000 0.536 14 P HA 0.109 nan 4.420 nan 0.000 0.276 14 P C -0.850 176.391 177.300 -0.099 0.000 1.252 14 P CA -0.389 62.564 63.100 -0.246 0.000 0.802 14 P CB 0.279 31.848 31.700 -0.219 0.000 1.035 15 F N 1.126 121.074 119.950 -0.002 0.000 2.595 15 F HA 0.051 4.578 4.527 -0.001 0.000 0.359 15 F C 1.578 177.370 175.800 -0.014 0.000 1.147 15 F CA 0.843 58.870 58.000 0.044 0.000 1.341 15 F CB -0.240 38.790 39.000 0.050 0.000 1.104 15 F HN 0.360 nan 8.300 nan 0.000 0.603 16 N N -0.641 118.186 118.700 0.212 0.000 2.643 16 N HA 0.219 4.959 4.740 0.000 0.000 0.305 16 N C 0.679 176.234 175.510 0.076 0.000 1.283 16 N CA -0.274 52.831 53.050 0.092 0.000 0.946 16 N CB 0.131 38.652 38.487 0.056 0.000 1.149 16 N HN 0.404 nan 8.380 nan 0.000 0.600 17 S N -0.980 114.741 115.700 0.036 0.000 2.368 17 S HA -0.141 4.329 4.470 0.000 0.000 0.225 17 S C 1.764 176.371 174.600 0.012 0.000 1.030 17 S CA 1.119 59.329 58.200 0.017 0.000 0.999 17 S CB -0.372 62.832 63.200 0.007 0.000 0.844 17 S HN 0.583 nan 8.310 nan 0.000 0.459 18 R N 0.592 121.104 120.500 0.021 0.000 2.083 18 R HA -0.106 4.234 4.340 0.000 0.000 0.237 18 R C 2.093 178.399 176.300 0.010 0.000 1.137 18 R CA 2.035 58.145 56.100 0.016 0.000 0.951 18 R CB -0.288 30.027 30.300 0.024 0.000 0.851 18 R HN 0.525 nan 8.270 nan 0.000 0.434 19 E N -0.265 119.956 120.200 0.034 0.000 2.268 19 E HA -0.174 4.176 4.350 0.000 0.000 0.195 19 E C 2.005 178.526 176.600 -0.131 0.000 0.995 19 E CA 1.190 57.594 56.400 0.006 0.000 0.836 19 E CB 0.003 29.805 29.700 0.170 0.000 0.763 19 E HN 0.424 nan 8.360 nan 0.000 0.491 20 M N 0.418 119.963 119.600 -0.091 0.000 2.098 20 M HA -0.135 4.345 4.480 0.000 0.000 0.262 20 M C 2.566 178.807 176.300 -0.098 0.000 1.072 20 M CA 1.569 56.794 55.300 -0.125 0.000 1.133 20 M CB -0.240 32.327 32.600 -0.055 0.000 1.344 20 M HN 0.126 nan 8.290 nan 0.000 0.414 21 S N 0.172 115.839 115.700 -0.056 0.000 2.419 21 S HA -0.085 4.386 4.470 0.000 0.000 0.233 21 S C 1.761 176.333 174.600 -0.047 0.000 1.016 21 S CA 0.813 58.987 58.200 -0.042 0.000 0.974 21 S CB -0.501 62.684 63.200 -0.024 0.000 0.786 21 S HN 0.421 nan 8.310 nan 0.000 0.492 22 R N 0.914 121.381 120.500 -0.055 0.000 2.317 22 R HA 0.108 4.448 4.340 0.000 0.000 0.208 22 R C -0.434 175.823 176.300 -0.072 0.000 0.914 22 R CA 0.492 56.564 56.100 -0.048 0.000 1.060 22 R CB -0.384 29.900 30.300 -0.028 0.000 1.015 22 R HN 0.326 nan 8.270 nan 0.000 0.498 23 D N 0.779 121.111 120.400 -0.114 0.000 2.870 23 D HA -0.124 4.517 4.640 0.000 0.000 0.228 23 D C -0.709 175.487 176.300 -0.172 0.000 1.147 23 D CA 0.887 54.803 54.000 -0.140 0.000 0.757 23 D CB -1.377 39.375 40.800 -0.080 0.000 1.091 23 D HN 0.042 nan 8.370 nan 0.000 0.429 24 S N 0.267 115.829 115.700 -0.231 0.000 2.558 24 S HA 0.029 4.500 4.470 0.000 0.000 0.291 24 S C 0.945 175.437 174.600 -0.180 0.000 1.306 24 S CA 0.100 58.196 58.200 -0.174 0.000 1.056 24 S CB 1.338 64.473 63.200 -0.107 0.000 0.836 24 S HN 0.104 nan 8.310 nan 0.000 0.504 25 K N 0.612 121.047 120.400 0.057 0.000 2.106 25 K HA 0.373 4.693 4.320 0.000 0.000 0.246 25 K C -0.284 176.548 176.600 0.387 0.000 0.987 25 K CA -0.665 55.731 56.287 0.182 0.000 0.904 25 K CB 1.068 33.642 32.500 0.124 0.000 1.071 25 K HN 0.624 nan 8.250 nan 0.000 0.453 26 C N 2.954 122.513 119.300 0.432 0.000 2.369 26 C HA 0.395 4.855 4.460 0.000 0.000 0.358 26 C C 1.373 176.457 174.990 0.157 0.000 1.274 26 C CA -0.533 58.639 59.018 0.258 0.000 1.935 26 C CB -1.383 26.435 27.740 0.130 0.000 2.431 26 C HN 0.891 nan 8.230 nan 0.000 0.545 27 I N 4.151 124.792 120.570 0.119 0.000 4.154 27 I HA 0.449 4.619 4.170 0.000 0.000 0.334 27 I C -0.331 175.860 176.117 0.124 0.000 1.371 27 I CA 0.035 61.412 61.300 0.128 0.000 1.110 27 I CB -0.204 37.894 38.000 0.163 0.000 1.085 27 I HN 0.299 nan 8.210 nan 0.000 0.398 28 I N 2.152 122.779 120.570 0.096 0.000 2.437 28 I HA 0.505 4.675 4.170 0.000 0.000 0.298 28 I C -0.246 175.974 176.117 0.171 0.000 0.984 28 I CA -0.089 61.291 61.300 0.133 0.000 1.214 28 I CB 1.581 39.650 38.000 0.114 0.000 1.365 28 I HN 0.352 nan 8.210 nan 0.000 0.469 29 Q N 5.225 125.087 119.800 0.104 0.000 2.456 29 Q HA 0.722 5.062 4.340 0.000 0.000 0.284 29 Q C -1.374 174.591 176.000 -0.059 0.000 1.061 29 Q CA -0.800 54.962 55.803 -0.068 0.000 0.799 29 Q CB 3.741 32.438 28.738 -0.068 0.000 1.445 29 Q HN 0.516 nan 8.270 nan 0.000 0.411 30 M N 0.984 120.445 119.600 -0.233 0.000 2.470 30 M HA 0.478 4.958 4.480 0.000 0.000 0.285 30 M C -1.365 174.832 176.300 -0.172 0.000 1.213 30 M CA -0.647 54.587 55.300 -0.110 0.000 0.901 30 M CB 2.807 35.413 32.600 0.009 0.000 1.718 30 M HN 0.537 nan 8.290 nan 0.000 0.469 31 S N 1.195 116.848 115.700 -0.078 0.000 2.626 31 S HA 0.726 5.196 4.470 0.000 0.000 0.275 31 S C -0.098 174.481 174.600 -0.036 0.000 1.175 31 S CA 0.496 58.651 58.200 -0.075 0.000 0.982 31 S CB 1.117 64.271 63.200 -0.076 0.000 1.093 31 S HN 1.333 nan 8.310 nan 0.000 0.472 32 G N 4.142 112.926 108.800 -0.026 0.000 2.561 32 G HA2 -0.301 3.659 3.960 0.000 0.000 0.289 32 G HA3 -0.301 3.659 3.960 0.000 0.000 0.289 32 G C 0.772 175.662 174.900 -0.017 0.000 1.169 32 G CA 0.779 45.867 45.100 -0.020 0.000 0.980 32 G HN 2.004 nan 8.290 nan 0.000 0.550 33 S N -0.479 115.201 115.700 -0.033 0.000 2.572 33 S HA 0.510 4.980 4.470 0.000 0.000 0.228 33 S C 0.490 175.112 174.600 0.037 0.000 0.963 33 S CA 1.020 59.203 58.200 -0.028 0.000 0.939 33 S CB 0.679 63.822 63.200 -0.095 0.000 0.804 33 S HN 0.866 nan 8.310 nan 0.000 0.480 34 T N 2.895 117.467 114.554 0.029 0.000 2.794 34 T HA 0.530 4.880 4.350 0.000 0.000 0.280 34 T C -0.496 174.269 174.700 0.108 0.000 0.987 34 T CA -0.211 61.921 62.100 0.052 0.000 0.993 34 T CB 1.607 70.473 68.868 -0.004 0.000 0.939 34 T HN 0.139 nan 8.240 nan 0.000 0.449 35 T N 2.969 117.644 114.554 0.202 0.000 2.807 35 T HA 0.641 4.992 4.350 0.000 0.000 0.279 35 T C 0.209 175.056 174.700 0.245 0.000 0.993 35 T CA -0.818 61.417 62.100 0.225 0.000 0.970 35 T CB 1.319 70.368 68.868 0.302 0.000 0.950 35 T HN 0.741 nan 8.240 nan 0.000 0.441 36 T N 0.731 115.391 114.554 0.176 0.000 2.885 36 T HA 0.790 5.140 4.350 0.000 0.000 0.285 36 T C -0.505 174.312 174.700 0.195 0.000 1.019 36 T CA -0.887 61.320 62.100 0.178 0.000 1.010 36 T CB 1.269 70.192 68.868 0.091 0.000 1.022 36 T HN 0.605 nan 8.240 nan 0.000 0.466 37 I N 2.630 123.343 120.570 0.237 0.000 2.499 37 I HA 0.590 4.761 4.170 0.000 0.000 0.288 37 I C -1.186 175.089 176.117 0.262 0.000 1.048 37 I CA -1.143 60.304 61.300 0.246 0.000 1.062 37 I CB 1.686 39.843 38.000 0.262 0.000 1.238 37 I HN 0.565 nan 8.210 nan 0.000 0.426 38 V N 6.707 126.751 119.914 0.216 0.000 2.743 38 V HA 0.320 4.440 4.120 0.000 0.000 0.301 38 V C 0.219 176.356 176.094 0.072 0.000 1.057 38 V CA -0.730 61.653 62.300 0.138 0.000 1.006 38 V CB 1.646 33.517 31.823 0.080 0.000 1.024 38 V HN 0.705 nan 8.190 nan 0.000 0.473 39 N N 5.227 123.854 118.700 -0.122 0.000 2.439 39 N HA 0.238 4.978 4.740 0.000 0.000 0.249 39 N C -1.485 173.842 175.510 -0.304 0.000 1.003 39 N CA -1.894 50.832 53.050 -0.541 0.000 0.942 39 N CB 2.015 40.224 38.487 -0.464 0.000 1.115 39 N HN 0.322 nan 8.380 nan 0.000 0.505 40 P HA -0.181 nan 4.420 nan 0.000 0.218 40 P C 0.685 177.923 177.300 -0.103 0.000 1.146 40 P CA 1.238 64.270 63.100 -0.114 0.000 0.813 40 P CB 0.535 32.198 31.700 -0.062 0.000 0.778 41 K N -0.159 120.150 120.400 -0.152 0.000 2.116 41 K HA -0.020 4.300 4.320 0.000 0.000 0.203 41 K C 1.227 177.783 176.600 -0.075 0.000 1.052 41 K CA 0.998 57.228 56.287 -0.095 0.000 0.952 41 K CB -0.285 32.158 32.500 -0.095 0.000 0.729 41 K HN 0.372 nan 8.250 nan 0.000 0.446 42 Q N 1.006 120.749 119.800 -0.094 0.000 2.815 42 Q HA 0.136 4.476 4.340 0.000 0.000 0.329 42 Q C -1.960 174.012 176.000 -0.047 0.000 1.037 42 Q CA -1.341 54.427 55.803 -0.058 0.000 1.002 42 Q CB 1.181 29.888 28.738 -0.052 0.000 1.274 42 Q HN 0.011 nan 8.270 nan 0.000 0.452 43 P HA -0.166 nan 4.420 nan 0.000 0.225 43 P C 0.284 177.581 177.300 -0.005 0.000 1.148 43 P CA 0.872 63.963 63.100 -0.016 0.000 0.779 43 P CB 0.411 32.107 31.700 -0.006 0.000 0.780 44 K N 0.295 120.690 120.400 -0.008 0.000 2.522 44 K HA 0.124 4.445 4.320 0.000 0.000 0.194 44 K C 0.851 177.449 176.600 -0.002 0.000 1.026 44 K CA 0.130 56.415 56.287 -0.003 0.000 1.119 44 K CB 0.133 32.630 32.500 -0.004 0.000 0.856 44 K HN 0.410 nan 8.250 nan 0.000 0.513 45 E N 0.245 120.443 120.200 -0.003 0.000 2.292 45 E HA 0.159 4.509 4.350 0.000 0.000 0.258 45 E C -0.612 175.992 176.600 0.007 0.000 1.115 45 E CA -0.291 56.109 56.400 0.001 0.000 0.929 45 E CB 1.109 30.808 29.700 -0.001 0.000 1.161 45 E HN -0.189 nan 8.360 nan 0.000 0.453 46 T N 3.191 117.750 114.554 0.008 0.000 2.743 46 T HA 0.272 4.622 4.350 0.000 0.000 0.293 46 T C -2.313 172.399 174.700 0.021 0.000 0.945 46 T CA -1.352 60.753 62.100 0.008 0.000 1.030 46 T CB 0.936 69.802 68.868 -0.002 0.000 0.912 46 T HN 0.244 nan 8.240 nan 0.000 0.483 47 P HA 0.106 nan 4.420 nan 0.000 0.267 47 P C -0.327 177.006 177.300 0.055 0.000 1.195 47 P CA -0.380 62.758 63.100 0.063 0.000 0.773 47 P CB 0.475 32.213 31.700 0.064 0.000 0.837 48 K N 1.728 122.188 120.400 0.100 0.000 2.249 48 K HA 0.380 4.700 4.320 0.000 0.000 0.280 48 K C -0.551 176.064 176.600 0.026 0.000 1.033 48 K CA 0.037 56.349 56.287 0.042 0.000 0.946 48 K CB 0.292 32.866 32.500 0.124 0.000 1.005 48 K HN 0.340 nan 8.250 nan 0.000 0.469 49 S N 3.097 118.700 115.700 -0.161 0.000 2.593 49 S HA 0.700 5.170 4.470 0.000 0.000 0.297 49 S C -1.045 173.291 174.600 -0.439 0.000 1.112 49 S CA -0.556 57.560 58.200 -0.141 0.000 1.043 49 S CB 0.411 63.538 63.200 -0.121 0.000 1.054 49 S HN 0.449 nan 8.310 nan 0.000 0.516 50 F N 0.394 120.294 119.950 -0.084 0.000 2.601 50 F HA 0.529 5.056 4.527 0.000 0.000 0.309 50 F C 0.186 175.752 175.800 -0.391 0.000 1.089 50 F CA -0.565 57.285 58.000 -0.251 0.000 0.940 50 F CB 2.231 41.153 39.000 -0.130 0.000 1.273 50 F HN 0.403 nan 8.300 nan 0.000 0.450 51 S N 1.882 117.279 115.700 -0.505 0.000 2.526 51 S HA 0.856 5.326 4.470 0.000 0.000 0.293 51 S C -1.406 172.727 174.600 -0.779 0.000 1.092 51 S CA -0.546 57.394 58.200 -0.434 0.000 0.980 51 S CB 1.397 64.448 63.200 -0.247 0.000 1.048 51 S HN 0.410 nan 8.310 nan 0.000 0.483 52 F N 0.136 120.080 119.950 -0.010 0.000 2.824 52 F HA 0.411 4.938 4.527 0.000 0.000 0.330 52 F C 1.114 176.852 175.800 -0.104 0.000 1.175 52 F CA -0.988 56.995 58.000 -0.029 0.000 0.974 52 F CB 0.567 39.565 39.000 -0.004 0.000 1.430 52 F HN 0.391 nan 8.300 nan 0.000 0.507 53 D N -0.463 120.009 120.400 0.119 0.000 2.144 53 D HA -0.110 4.531 4.640 0.000 0.000 0.200 53 D C -0.602 175.398 176.300 -0.500 0.000 0.978 53 D CA 2.098 55.997 54.000 -0.168 0.000 0.833 53 D CB 0.062 40.844 40.800 -0.029 0.000 0.961 53 D HN 0.254 nan 8.370 nan 0.000 0.470 54 Y N -0.859 119.408 120.300 -0.054 0.000 2.470 54 Y HA 0.299 4.849 4.550 0.000 0.000 0.341 54 Y C -0.472 175.233 175.900 -0.326 0.000 1.021 54 Y CA -0.738 57.182 58.100 -0.299 0.000 1.025 54 Y CB 2.283 40.356 38.460 -0.644 0.000 1.266 54 Y HN -0.409 nan 8.280 nan 0.000 0.448 55 S N 2.818 118.437 115.700 -0.134 0.000 2.601 55 S HA 0.375 4.845 4.470 0.000 0.000 0.312 55 S C -1.438 173.124 174.600 -0.062 0.000 1.107 55 S CA -0.597 57.581 58.200 -0.037 0.000 1.129 55 S CB -0.225 63.042 63.200 0.111 0.000 0.982 55 S HN 0.393 nan 8.310 nan 0.000 0.469 56 Y N 2.555 122.943 120.300 0.147 0.000 2.504 56 Y HA 0.148 4.698 4.550 0.001 0.000 0.351 56 Y C 0.225 176.206 175.900 0.136 0.000 0.988 56 Y CA -1.035 57.130 58.100 0.109 0.000 1.239 56 Y CB 0.343 38.816 38.460 0.022 0.000 1.128 56 Y HN 0.672 nan 8.280 nan 0.000 0.525 57 W N 5.108 126.465 121.300 0.095 0.000 2.433 57 W HA 0.273 4.931 4.660 -0.003 0.000 0.331 57 W C -0.764 175.683 176.519 -0.120 0.000 1.110 57 W CA -0.226 57.130 57.345 0.017 0.000 1.450 57 W CB 0.825 30.309 29.460 0.039 0.000 1.348 57 W HN 0.408 nan 8.180 nan 0.000 0.415 58 S N 3.838 119.265 115.700 -0.454 0.000 2.661 58 S HA -0.052 4.418 4.470 0.000 0.000 0.245 58 S C 0.520 174.810 174.600 -0.518 0.000 1.117 58 S CA -0.304 57.436 58.200 -0.768 0.000 1.091 58 S CB -0.224 62.620 63.200 -0.595 0.000 0.887 58 S HN 0.628 nan 8.310 nan 0.000 0.491 59 H N 1.821 120.296 119.070 -0.992 0.000 2.544 59 H HA 0.065 4.623 4.556 0.002 0.000 0.269 59 H C 1.780 176.817 175.328 -0.485 0.000 0.970 59 H CA 1.753 57.269 56.048 -0.887 0.000 1.219 59 H CB 0.225 29.063 29.762 -1.540 0.000 1.421 59 H HN 0.463 nan 8.280 nan 0.000 0.555 60 T N -2.296 112.035 114.554 -0.372 0.000 3.178 60 T HA 0.373 4.724 4.350 0.000 0.000 0.184 60 T C 0.471 175.126 174.700 -0.075 0.000 0.752 60 T CA 0.184 62.179 62.100 -0.175 0.000 2.066 60 T CB -0.173 68.704 68.868 0.016 0.000 2.261 60 T HN 0.305 nan 8.240 nan 0.000 0.422 61 S N 0.096 115.738 115.700 -0.096 0.000 2.595 61 S HA 0.451 4.921 4.470 0.000 0.000 0.270 61 S C -2.925 171.172 174.600 -0.839 0.000 1.145 61 S CA -1.142 56.726 58.200 -0.554 0.000 0.825 61 S CB 1.090 64.114 63.200 -0.294 0.000 1.107 61 S HN 0.184 nan 8.310 nan 0.000 0.461 62 P HA -0.001 nan 4.420 nan 0.000 0.226 62 P C 0.796 177.974 177.300 -0.205 0.000 1.146 62 P CA 1.040 63.802 63.100 -0.563 0.000 0.773 62 P CB 0.037 31.514 31.700 -0.373 0.000 0.772 63 E N -0.757 119.337 120.200 -0.177 0.000 2.274 63 E HA -0.071 4.279 4.350 0.000 0.000 0.194 63 E C 0.675 177.271 176.600 -0.006 0.000 0.996 63 E CA 0.572 56.930 56.400 -0.070 0.000 0.840 63 E CB -0.769 28.893 29.700 -0.063 0.000 0.772 63 E HN 0.208 nan 8.360 nan 0.000 0.491 64 D N -0.367 120.047 120.400 0.025 0.000 2.351 64 D HA 0.031 4.671 4.640 0.000 0.000 0.251 64 D C 1.217 177.604 176.300 0.144 0.000 1.137 64 D CA 0.007 54.076 54.000 0.114 0.000 0.879 64 D CB 0.742 41.660 40.800 0.196 0.000 1.181 64 D HN 0.002 nan 8.370 nan 0.000 0.448 65 I N 2.618 123.266 120.570 0.131 0.000 2.394 65 I HA -0.265 3.905 4.170 0.000 0.000 0.251 65 I C 0.640 176.861 176.117 0.172 0.000 1.136 65 I CA 0.854 62.230 61.300 0.127 0.000 1.425 65 I CB -0.248 37.809 38.000 0.096 0.000 1.079 65 I HN 0.408 nan 8.210 nan 0.000 0.425 66 N N -0.475 118.357 118.700 0.219 0.000 2.546 66 N HA 0.047 4.788 4.740 0.000 0.000 0.286 66 N C -0.324 175.410 175.510 0.373 0.000 1.259 66 N CA -0.449 52.755 53.050 0.256 0.000 0.939 66 N CB -0.120 38.496 38.487 0.216 0.000 1.243 66 N HN 0.213 nan 8.380 nan 0.000 0.511 67 Y N 1.601 122.014 120.300 0.189 0.000 2.304 67 Y HA 0.549 5.103 4.550 0.007 0.000 0.328 67 Y C -0.290 175.686 175.900 0.127 0.000 1.123 67 Y CA -1.398 56.782 58.100 0.133 0.000 1.218 67 Y CB 0.831 39.316 38.460 0.042 0.000 1.207 67 Y HN 0.245 nan 8.280 nan 0.000 0.495 68 A N 5.483 128.048 122.820 -0.425 0.000 2.279 68 A HA 0.501 4.822 4.320 0.000 0.000 0.306 68 A C -0.147 177.213 177.584 -0.374 0.000 1.300 68 A CA -0.124 51.782 52.037 -0.218 0.000 0.925 68 A CB -0.534 18.439 19.000 -0.045 0.000 1.152 68 A HN 0.836 nan 8.150 nan 0.000 0.544 69 S N 2.417 118.120 115.700 0.005 0.000 2.693 69 S HA 0.264 4.734 4.470 0.000 0.000 0.276 69 S C 0.771 175.373 174.600 0.003 0.000 1.192 69 S CA -0.613 57.693 58.200 0.178 0.000 0.994 69 S CB 0.726 64.069 63.200 0.238 0.000 1.012 69 S HN 0.633 nan 8.310 nan 0.000 0.550 70 Q N 0.367 120.196 119.800 0.049 0.000 2.181 70 Q HA -0.151 4.189 4.340 0.000 0.000 0.205 70 Q C 1.737 177.718 176.000 -0.032 0.000 0.980 70 Q CA 1.624 57.404 55.803 -0.038 0.000 0.862 70 Q CB -0.501 28.195 28.738 -0.070 0.000 0.905 70 Q HN 0.785 nan 8.270 nan 0.000 0.429 71 K N 1.072 121.471 120.400 -0.000 0.000 2.116 71 K HA -0.116 4.204 4.320 0.000 0.000 0.203 71 K C 2.002 178.622 176.600 0.033 0.000 1.052 71 K CA 1.062 57.369 56.287 0.032 0.000 0.952 71 K CB -0.033 32.483 32.500 0.026 0.000 0.729 71 K HN 0.165 nan 8.250 nan 0.000 0.446 72 Q N -0.102 119.684 119.800 -0.025 0.000 1.967 72 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 72 Q C 1.842 177.725 176.000 -0.195 0.000 0.985 72 Q CA 2.131 57.896 55.803 -0.065 0.000 0.839 72 Q CB -0.119 28.589 28.738 -0.049 0.000 0.906 72 Q HN 0.141 nan 8.270 nan 0.000 0.423 73 V N 0.564 120.233 119.914 -0.408 0.000 2.317 73 V HA -0.310 3.810 4.120 0.000 0.000 0.251 73 V C 2.114 178.050 176.094 -0.264 0.000 1.065 73 V CA 2.310 64.254 62.300 -0.593 0.000 1.049 73 V CB -0.875 30.598 31.823 -0.583 0.000 0.651 73 V HN 0.528 nan 8.190 nan 0.000 0.450 74 Y N 0.933 121.107 120.300 -0.210 0.000 2.263 74 Y HA -0.133 4.417 4.550 -0.001 0.000 0.292 74 Y C 2.655 178.494 175.900 -0.101 0.000 1.130 74 Y CA 1.563 59.581 58.100 -0.137 0.000 1.179 74 Y CB -0.211 38.178 38.460 -0.119 0.000 0.998 74 Y HN 0.079 nan 8.280 nan 0.000 0.532 75 R N 0.116 120.482 120.500 -0.223 0.000 2.148 75 R HA -0.116 4.224 4.340 0.000 0.000 0.227 75 R C 1.484 177.642 176.300 -0.236 0.000 1.103 75 R CA 1.287 57.251 56.100 -0.227 0.000 0.983 75 R CB -0.152 30.131 30.300 -0.030 0.000 0.874 75 R HN 0.428 nan 8.270 nan 0.000 0.451 76 D N 0.372 120.631 120.400 -0.236 0.000 2.113 76 D HA -0.074 4.566 4.640 0.000 0.000 0.206 76 D C 1.955 178.111 176.300 -0.241 0.000 0.979 76 D CA 1.002 54.853 54.000 -0.249 0.000 0.862 76 D CB -0.008 40.459 40.800 -0.555 0.000 1.013 76 D HN -0.008 nan 8.370 nan 0.000 0.455 77 I N 0.985 121.390 120.570 -0.275 0.000 2.188 77 I HA -0.008 4.162 4.170 0.000 0.000 0.237 77 I C 2.631 178.614 176.117 -0.222 0.000 1.073 77 I CA 1.113 62.310 61.300 -0.172 0.000 1.359 77 I CB -1.854 36.088 38.000 -0.096 0.000 1.083 77 I HN -0.006 nan 8.210 nan 0.000 0.412 78 G N 0.595 109.170 108.800 -0.375 0.000 2.491 78 G HA2 -0.278 3.682 3.960 0.000 0.000 0.218 78 G HA3 -0.278 3.682 3.960 0.000 0.000 0.218 78 G C 1.622 176.215 174.900 -0.511 0.000 1.180 78 G CA 0.890 45.721 45.100 -0.448 0.000 0.774 78 G HN 0.447 nan 8.290 nan 0.000 0.562 79 E N 0.184 119.858 120.200 -0.876 0.000 2.070 79 E HA -0.154 4.197 4.350 0.000 0.000 0.197 79 E C 2.944 179.463 176.600 -0.135 0.000 1.004 79 E CA 1.515 57.681 56.400 -0.391 0.000 0.805 79 E CB -0.154 29.350 29.700 -0.326 0.000 0.744 79 E HN 0.577 nan 8.360 nan 0.000 0.451 80 E N 0.682 120.809 120.200 -0.122 0.000 2.058 80 E HA -0.230 4.120 4.350 0.000 0.000 0.194 80 E C 1.784 178.419 176.600 0.058 0.000 0.997 80 E CA 1.785 58.181 56.400 -0.008 0.000 0.801 80 E CB -0.612 29.089 29.700 0.002 0.000 0.746 80 E HN 0.098 nan 8.360 nan 0.000 0.450 81 M N -0.347 119.271 119.600 0.031 0.000 2.117 81 M HA 0.018 4.499 4.480 0.000 0.000 0.262 81 M C 2.520 178.916 176.300 0.160 0.000 1.065 81 M CA 1.176 56.532 55.300 0.094 0.000 1.114 81 M CB -0.978 31.652 32.600 0.049 0.000 1.361 81 M HN 0.405 nan 8.290 nan 0.000 0.408 82 L N 0.604 121.903 121.223 0.126 0.000 2.093 82 L HA -0.180 4.160 4.340 0.000 0.000 0.208 82 L C 2.521 179.580 176.870 0.316 0.000 1.085 82 L CA 1.797 56.753 54.840 0.194 0.000 0.755 82 L CB -0.817 41.350 42.059 0.179 0.000 0.904 82 L HN 0.275 nan 8.230 nan 0.000 0.435 83 Q N -0.915 119.021 119.800 0.227 0.000 2.084 83 Q HA -0.293 4.047 4.340 0.000 0.000 0.202 83 Q C 2.270 178.439 176.000 0.282 0.000 0.978 83 Q CA 2.176 58.116 55.803 0.228 0.000 0.844 83 Q CB -0.441 28.368 28.738 0.118 0.000 0.898 83 Q HN 0.722 nan 8.270 nan 0.000 0.426 84 H N -0.630 118.545 119.070 0.176 0.000 2.352 84 H HA -0.024 4.532 4.556 0.000 0.000 0.299 84 H C 1.632 177.078 175.328 0.197 0.000 1.097 84 H CA 1.987 58.149 56.048 0.191 0.000 1.311 84 H CB -0.277 29.585 29.762 0.168 0.000 1.377 84 H HN 0.354 nan 8.280 nan 0.000 0.504 85 A N -0.333 122.637 122.820 0.249 0.000 1.978 85 A HA -0.161 4.160 4.320 0.000 0.000 0.220 85 A C 2.056 179.686 177.584 0.077 0.000 1.170 85 A CA 1.517 53.642 52.037 0.146 0.000 0.636 85 A CB -1.050 18.034 19.000 0.140 0.000 0.810 85 A HN 0.490 nan 8.150 nan 0.000 0.448 86 F N 0.188 120.212 119.950 0.124 0.000 2.407 86 F HA -0.032 4.495 4.527 0.000 0.000 0.299 86 F C 2.221 177.998 175.800 -0.038 0.000 1.097 86 F CA 1.403 59.485 58.000 0.138 0.000 1.422 86 F CB -0.061 39.020 39.000 0.135 0.000 1.067 86 F HN 0.339 nan 8.300 nan 0.000 0.539 87 E N -0.725 119.479 120.200 0.007 0.000 2.358 87 E HA 0.071 4.421 4.350 0.000 0.000 0.195 87 E C 1.777 178.059 176.600 -0.529 0.000 1.010 87 E CA 0.647 56.935 56.400 -0.186 0.000 0.856 87 E CB -0.133 29.465 29.700 -0.169 0.000 0.795 87 E HN 0.422 nan 8.360 nan 0.000 0.504 88 G N 0.200 108.679 108.800 -0.534 0.000 2.168 88 G HA2 -0.205 3.755 3.960 0.000 0.000 0.197 88 G HA3 -0.205 3.755 3.960 0.000 0.000 0.197 88 G C -0.471 173.982 174.900 -0.745 0.000 0.997 88 G CA -0.416 44.295 45.100 -0.649 0.000 0.658 88 G HN 0.103 nan 8.290 nan 0.000 0.513 89 Y N 1.036 121.259 120.300 -0.127 0.000 2.487 89 Y HA 0.618 5.168 4.550 0.000 0.000 0.337 89 Y C 0.640 176.619 175.900 0.132 0.000 1.076 89 Y CA -1.891 56.202 58.100 -0.011 0.000 1.115 89 Y CB 0.800 39.248 38.460 -0.021 0.000 1.235 89 Y HN 0.032 nan 8.280 nan 0.000 0.468 90 N N 1.099 119.989 118.700 0.315 0.000 2.482 90 N HA 0.426 5.166 4.740 0.000 0.000 0.260 90 N C -0.453 175.209 175.510 0.252 0.000 1.236 90 N CA -0.099 53.080 53.050 0.215 0.000 0.938 90 N CB 1.389 39.962 38.487 0.142 0.000 1.128 90 N HN 0.506 nan 8.380 nan 0.000 0.448 91 V N -2.659 117.356 119.914 0.168 0.000 3.182 91 V HA 0.768 4.888 4.120 0.000 0.000 0.308 91 V C -0.818 175.316 176.094 0.067 0.000 1.240 91 V CA -0.725 61.650 62.300 0.126 0.000 1.063 91 V CB 1.933 33.840 31.823 0.139 0.000 1.076 91 V HN 0.699 nan 8.190 nan 0.000 0.446 92 C N 1.613 120.939 119.300 0.045 0.000 2.931 92 C HA 0.706 5.166 4.460 0.000 0.000 0.370 92 C C -0.908 174.052 174.990 -0.050 0.000 1.071 92 C CA -0.294 58.699 59.018 -0.041 0.000 1.266 92 C CB 0.748 28.516 27.740 0.047 0.000 1.691 92 C HN 0.887 nan 8.230 nan 0.000 0.511 93 I N 3.771 124.230 120.570 -0.184 0.000 2.466 93 I HA 0.524 4.694 4.170 0.000 0.000 0.289 93 I C -1.007 174.985 176.117 -0.209 0.000 1.026 93 I CA -0.225 61.032 61.300 -0.072 0.000 1.078 93 I CB 1.411 39.402 38.000 -0.015 0.000 1.249 93 I HN 0.409 nan 8.210 nan 0.000 0.429 94 F N 4.045 124.048 119.950 0.088 0.000 2.495 94 F HA 0.698 5.225 4.527 0.000 0.000 0.327 94 F C 0.361 176.230 175.800 0.115 0.000 1.103 94 F CA -0.661 57.403 58.000 0.107 0.000 0.949 94 F CB 2.048 41.123 39.000 0.125 0.000 1.142 94 F HN 0.406 nan 8.300 nan 0.000 0.457 95 A N 3.386 126.380 122.820 0.289 0.000 2.303 95 A HA 0.648 4.968 4.320 0.000 0.000 0.320 95 A C -1.979 175.750 177.584 0.240 0.000 1.192 95 A CA -0.522 51.642 52.037 0.211 0.000 0.821 95 A CB 0.433 19.511 19.000 0.130 0.000 1.188 95 A HN 0.721 nan 8.150 nan 0.000 0.492 96 Y N 1.594 121.937 120.300 0.072 0.000 2.499 96 Y HA 0.678 5.228 4.550 -0.000 0.000 0.347 96 Y C 0.244 176.117 175.900 -0.045 0.000 0.987 96 Y CA 0.281 58.379 58.100 -0.003 0.000 1.044 96 Y CB 2.110 40.540 38.460 -0.050 0.000 1.245 96 Y HN 1.376 nan 8.280 nan 0.000 0.461 97 G N 3.913 112.399 108.800 -0.523 0.000 2.352 97 G HA2 0.175 4.135 3.960 0.000 0.000 0.302 97 G HA3 0.175 4.135 3.960 0.000 0.000 0.302 97 G C -1.913 172.807 174.900 -0.300 0.000 1.370 97 G CA -0.818 44.116 45.100 -0.276 0.000 0.918 97 G HN 0.868 nan 8.290 nan 0.000 0.610 98 Q N -0.136 119.563 119.800 -0.168 0.000 2.421 98 Q HA 0.466 4.806 4.340 0.000 0.000 0.255 98 Q C 0.048 175.996 176.000 -0.087 0.000 1.013 98 Q CA 0.322 56.049 55.803 -0.127 0.000 0.895 98 Q CB 0.439 29.134 28.738 -0.071 0.000 1.271 98 Q HN 0.440 nan 8.270 nan 0.000 0.460 99 T N 2.080 116.592 114.554 -0.070 0.000 2.866 99 T HA 0.251 4.601 4.350 0.000 0.000 0.293 99 T C 0.956 175.643 174.700 -0.022 0.000 1.005 99 T CA 1.169 63.244 62.100 -0.041 0.000 1.162 99 T CB -0.095 68.755 68.868 -0.030 0.000 0.968 99 T HN 0.980 nan 8.240 nan 0.000 0.530 100 G N 2.212 111.006 108.800 -0.011 0.000 2.159 100 G HA2 -0.223 3.737 3.960 0.000 0.000 0.256 100 G HA3 -0.223 3.737 3.960 0.000 0.000 0.256 100 G C 0.957 175.856 174.900 -0.003 0.000 0.977 100 G CA 0.227 45.327 45.100 -0.001 0.000 0.652 100 G HN 1.030 nan 8.290 nan 0.000 0.531 101 A N -0.482 122.333 122.820 -0.009 0.000 2.072 101 A HA 0.576 4.897 4.320 0.000 0.000 0.216 101 A C 2.279 179.862 177.584 -0.002 0.000 1.156 101 A CA 2.100 54.131 52.037 -0.010 0.000 0.701 101 A CB -0.121 18.868 19.000 -0.019 0.000 0.816 101 A HN 2.383 nan 8.150 nan 0.000 0.458 102 G N -1.013 107.799 108.800 0.020 0.000 2.161 102 G HA2 -0.112 3.849 3.960 0.000 0.000 0.140 102 G HA3 -0.112 3.849 3.960 0.000 0.000 0.140 102 G C 0.680 175.638 174.900 0.097 0.000 1.040 102 G CA 0.331 45.467 45.100 0.060 0.000 0.735 102 G HN 0.344 nan 8.290 nan 0.000 0.496 103 K N 0.485 120.924 120.400 0.066 0.000 2.001 103 K HA 0.024 4.345 4.320 0.000 0.000 0.208 103 K C 2.551 179.199 176.600 0.079 0.000 1.048 103 K CA 1.622 57.950 56.287 0.070 0.000 0.932 103 K CB -0.191 32.337 32.500 0.046 0.000 0.715 103 K HN 0.230 nan 8.250 nan 0.000 0.437 104 S N 0.442 116.191 115.700 0.082 0.000 2.368 104 S HA -0.155 4.315 4.470 0.000 0.000 0.224 104 S C 1.761 176.400 174.600 0.066 0.000 1.029 104 S CA 0.953 59.195 58.200 0.071 0.000 0.988 104 S CB -0.343 62.900 63.200 0.072 0.000 0.838 104 S HN 0.310 nan 8.310 nan 0.000 0.462 105 Y N 2.486 122.785 120.300 -0.001 0.000 2.207 105 Y HA -0.183 4.365 4.550 -0.002 0.000 0.287 105 Y C 2.470 178.361 175.900 -0.016 0.000 1.156 105 Y CA 1.657 59.752 58.100 -0.008 0.000 1.182 105 Y CB -0.624 37.833 38.460 -0.005 0.000 0.979 105 Y HN 0.177 nan 8.280 nan 0.000 0.521 106 T N 0.145 114.734 114.554 0.059 0.000 2.942 106 T HA -0.092 4.258 4.350 0.000 0.000 0.265 106 T C 1.737 176.393 174.700 -0.072 0.000 1.062 106 T CA 1.374 63.468 62.100 -0.010 0.000 1.139 106 T CB -0.043 68.860 68.868 0.058 0.000 0.883 106 T HN 0.215 nan 8.240 nan 0.000 0.468 107 M N -0.296 119.274 119.600 -0.051 0.000 2.276 107 M HA 0.342 4.822 4.480 0.000 0.000 0.262 107 M C 2.045 178.265 176.300 -0.135 0.000 1.098 107 M CA 1.361 56.621 55.300 -0.068 0.000 1.167 107 M CB -0.833 31.755 32.600 -0.020 0.000 1.337 107 M HN 0.213 nan 8.290 nan 0.000 0.446 108 M N -0.921 118.602 119.600 -0.130 0.000 2.691 108 M HA 0.336 4.816 4.480 0.000 0.000 0.261 108 M C 0.988 177.159 176.300 -0.216 0.000 1.227 108 M CA 1.049 56.248 55.300 -0.169 0.000 1.197 108 M CB 0.246 32.783 32.600 -0.106 0.000 1.294 108 M HN 0.454 nan 8.290 nan 0.000 0.508 109 G N 0.728 109.372 108.800 -0.261 0.000 2.542 109 G HA2 -0.222 3.738 3.960 0.000 0.000 0.235 109 G HA3 -0.222 3.738 3.960 0.000 0.000 0.235 109 G C -0.738 174.028 174.900 -0.224 0.000 1.286 109 G CA -0.424 44.403 45.100 -0.454 0.000 0.904 109 G HN 0.375 nan 8.290 nan 0.000 0.577 110 K N -0.214 120.065 120.400 -0.201 0.000 2.270 110 K HA 0.481 4.801 4.320 0.000 0.000 0.255 110 K C 0.793 177.351 176.600 -0.071 0.000 0.936 110 K CA -1.040 55.208 56.287 -0.066 0.000 0.809 110 K CB 1.862 34.378 32.500 0.028 0.000 1.131 110 K HN 0.306 nan 8.250 nan 0.000 0.427 111 Q N 1.396 121.166 119.800 -0.051 0.000 2.297 111 Q HA -0.143 4.197 4.340 0.000 0.000 0.208 111 Q C 0.249 176.227 176.000 -0.038 0.000 0.981 111 Q CA 1.169 56.943 55.803 -0.049 0.000 0.876 111 Q CB -0.209 28.502 28.738 -0.044 0.000 0.921 111 Q HN 0.667 nan 8.270 nan 0.000 0.446 112 E N 0.718 120.902 120.200 -0.027 0.000 2.442 112 E HA -0.026 4.324 4.350 0.000 0.000 0.260 112 E C -0.557 176.029 176.600 -0.023 0.000 1.148 112 E CA -0.136 56.253 56.400 -0.019 0.000 0.976 112 E CB 0.509 30.206 29.700 -0.005 0.000 0.967 112 E HN -0.334 nan 8.360 nan 0.000 0.454 113 K N 2.023 122.411 120.400 -0.020 0.000 2.484 113 K HA 0.013 4.333 4.320 0.000 0.000 0.280 113 K C -0.451 176.136 176.600 -0.021 0.000 1.013 113 K CA 1.208 57.482 56.287 -0.022 0.000 1.029 113 K CB 0.141 32.630 32.500 -0.019 0.000 0.902 113 K HN 0.641 nan 8.250 nan 0.000 0.481 114 D N 1.886 122.270 120.400 -0.028 0.000 2.603 114 D HA -0.185 4.455 4.640 0.000 0.000 0.180 114 D C -0.208 176.080 176.300 -0.019 0.000 0.972 114 D CA 1.374 55.361 54.000 -0.021 0.000 1.022 114 D CB -0.582 40.210 40.800 -0.014 0.000 1.079 114 D HN 0.738 nan 8.370 nan 0.000 0.455 115 Q N 0.019 119.796 119.800 -0.038 0.000 2.165 115 Q HA 0.202 4.542 4.340 0.000 0.000 0.245 115 Q C -0.030 175.840 176.000 -0.216 0.000 0.841 115 Q CA -0.073 55.681 55.803 -0.081 0.000 1.078 115 Q CB 0.907 29.654 28.738 0.016 0.000 1.169 115 Q HN 0.320 nan 8.270 nan 0.000 0.475 116 Q N 0.520 120.220 119.800 -0.167 0.000 2.313 116 Q HA 0.230 4.571 4.340 0.000 0.000 0.266 116 Q C 0.595 176.448 176.000 -0.244 0.000 0.989 116 Q CA -0.178 55.509 55.803 -0.193 0.000 0.890 116 Q CB 1.012 29.663 28.738 -0.146 0.000 1.200 116 Q HN 0.337 nan 8.270 nan 0.000 0.396 117 G N 1.788 110.425 108.800 -0.272 0.000 2.525 117 G HA2 0.070 4.030 3.960 0.000 0.000 0.276 117 G HA3 0.070 4.030 3.960 0.000 0.000 0.276 117 G C 0.805 175.592 174.900 -0.188 0.000 1.388 117 G CA -0.401 44.548 45.100 -0.252 0.000 1.050 117 G HN 0.733 nan 8.290 nan 0.000 0.520 118 I N -0.262 120.236 120.570 -0.120 0.000 2.353 118 I HA -0.097 4.073 4.170 0.000 0.000 0.248 118 I C 2.596 178.655 176.117 -0.098 0.000 1.119 118 I CA 0.751 62.035 61.300 -0.026 0.000 1.417 118 I CB -0.223 37.802 38.000 0.042 0.000 1.078 118 I HN 0.359 nan 8.210 nan 0.000 0.421 119 I N 1.005 121.468 120.570 -0.178 0.000 2.142 119 I HA -0.197 3.973 4.170 0.000 0.000 0.240 119 I C -0.323 175.632 176.117 -0.269 0.000 1.078 119 I CA 1.729 62.860 61.300 -0.282 0.000 1.343 119 I CB -1.853 35.841 38.000 -0.510 0.000 1.046 119 I HN 0.140 nan 8.210 nan 0.000 0.405 120 P HA -0.190 nan 4.420 nan 0.000 0.215 120 P C 1.499 178.682 177.300 -0.195 0.000 1.157 120 P CA 1.534 64.549 63.100 -0.142 0.000 0.868 120 P CB -0.074 31.549 31.700 -0.129 0.000 0.788 121 Q N -0.976 118.611 119.800 -0.354 0.000 2.124 121 Q HA -0.146 4.195 4.340 0.000 0.000 0.202 121 Q C 2.213 177.806 176.000 -0.678 0.000 0.977 121 Q CA 1.021 56.439 55.803 -0.642 0.000 0.850 121 Q CB -0.730 27.385 28.738 -1.038 0.000 0.901 121 Q HN 0.259 nan 8.270 nan 0.000 0.429 122 L N -0.236 120.756 121.223 -0.386 0.000 2.072 122 L HA -0.160 4.180 4.340 0.000 0.000 0.205 122 L C 2.188 179.013 176.870 -0.074 0.000 1.079 122 L CA 0.963 55.763 54.840 -0.067 0.000 0.752 122 L CB -0.139 41.982 42.059 0.104 0.000 0.906 122 L HN 0.310 nan 8.230 nan 0.000 0.436 123 C N 0.044 119.311 119.300 -0.055 0.000 2.432 123 C HA -0.177 4.283 4.460 0.000 0.000 0.277 123 C C 2.656 177.672 174.990 0.043 0.000 1.249 123 C CA 1.226 60.293 59.018 0.081 0.000 1.725 123 C CB -0.842 27.043 27.740 0.241 0.000 2.028 123 C HN 0.676 nan 8.230 nan 0.000 0.477 124 E N 1.091 121.133 120.200 -0.264 0.000 2.058 124 E HA -0.292 4.059 4.350 0.000 0.000 0.194 124 E C 1.745 178.165 176.600 -0.299 0.000 0.997 124 E CA 1.852 57.861 56.400 -0.653 0.000 0.801 124 E CB -0.389 28.753 29.700 -0.930 0.000 0.746 124 E HN 0.497 nan 8.360 nan 0.000 0.450 125 D N 0.155 120.414 120.400 -0.234 0.000 2.149 125 D HA -0.177 4.464 4.640 0.000 0.000 0.198 125 D C 2.087 178.338 176.300 -0.082 0.000 0.990 125 D CA 0.858 54.786 54.000 -0.120 0.000 0.839 125 D CB -0.175 40.617 40.800 -0.013 0.000 0.948 125 D HN 0.290 nan 8.370 nan 0.000 0.460 126 L N -0.394 120.765 121.223 -0.105 0.000 1.994 126 L HA -0.092 4.248 4.340 0.000 0.000 0.208 126 L C 2.221 178.925 176.870 -0.278 0.000 1.071 126 L CA 1.673 56.385 54.840 -0.213 0.000 0.745 126 L CB -1.026 40.779 42.059 -0.423 0.000 0.892 126 L HN -0.045 nan 8.230 nan 0.000 0.431 127 F N -0.865 119.007 119.950 -0.131 0.000 2.234 127 F HA -0.149 4.378 4.527 -0.000 0.000 0.299 127 F C 2.890 178.635 175.800 -0.092 0.000 1.087 127 F CA 1.472 59.416 58.000 -0.093 0.000 1.340 127 F CB -0.751 38.231 39.000 -0.029 0.000 1.031 127 F HN 0.201 nan 8.300 nan 0.000 0.500 128 S N 0.274 115.998 115.700 0.040 0.000 2.368 128 S HA -0.180 4.290 4.470 0.000 0.000 0.225 128 S C 2.241 176.815 174.600 -0.042 0.000 1.030 128 S CA 1.331 59.520 58.200 -0.018 0.000 0.999 128 S CB -0.131 63.024 63.200 -0.074 0.000 0.844 128 S HN 0.312 nan 8.310 nan 0.000 0.459 129 R N 0.133 120.585 120.500 -0.080 0.000 2.090 129 R HA 0.118 4.458 4.340 0.000 0.000 0.228 129 R C 2.341 178.579 176.300 -0.104 0.000 1.110 129 R CA 1.471 57.492 56.100 -0.132 0.000 0.973 129 R CB -0.428 29.709 30.300 -0.271 0.000 0.869 129 R HN 0.455 nan 8.270 nan 0.000 0.440 130 I N 1.155 121.657 120.570 -0.112 0.000 2.179 130 I HA -0.282 3.888 4.170 0.000 0.000 0.242 130 I C 1.405 177.491 176.117 -0.053 0.000 1.088 130 I CA 1.483 62.645 61.300 -0.229 0.000 1.357 130 I CB -0.330 37.480 38.000 -0.316 0.000 1.051 130 I HN 0.237 nan 8.210 nan 0.000 0.409 131 N N 0.365 119.079 118.700 0.023 0.000 2.520 131 N HA -0.201 4.539 4.740 0.000 0.000 0.185 131 N C 1.422 176.960 175.510 0.047 0.000 1.068 131 N CA 0.760 53.848 53.050 0.063 0.000 0.911 131 N CB -0.002 38.529 38.487 0.072 0.000 0.961 131 N HN 0.432 nan 8.380 nan 0.000 0.446 132 D N 0.054 120.467 120.400 0.022 0.000 2.348 132 D HA -0.059 4.581 4.640 0.000 0.000 0.211 132 D C -0.324 176.004 176.300 0.047 0.000 0.998 132 D CA 0.307 54.319 54.000 0.020 0.000 0.873 132 D CB 0.055 40.848 40.800 -0.011 0.000 0.925 132 D HN -0.068 nan 8.370 nan 0.000 0.524 133 T N 1.327 115.932 114.554 0.085 0.000 2.695 133 T HA -0.006 4.344 4.350 0.000 0.000 0.264 133 T C 1.591 176.363 174.700 0.120 0.000 0.993 133 T CA 0.759 62.949 62.100 0.151 0.000 1.248 133 T CB 0.811 69.873 68.868 0.323 0.000 0.946 133 T HN 0.254 nan 8.240 nan 0.000 0.526 134 T N 0.471 115.077 114.554 0.086 0.000 2.978 134 T HA -0.028 4.322 4.350 0.000 0.000 0.262 134 T C 0.984 175.724 174.700 0.067 0.000 1.063 134 T CA -0.074 62.065 62.100 0.065 0.000 1.140 134 T CB -0.067 68.829 68.868 0.045 0.000 0.886 134 T HN 0.520 nan 8.240 nan 0.000 0.470 135 N N 2.367 121.113 118.700 0.076 0.000 2.414 135 N HA -0.065 4.675 4.740 0.000 0.000 0.268 135 N C -0.207 175.342 175.510 0.065 0.000 1.286 135 N CA 0.171 53.260 53.050 0.065 0.000 0.896 135 N CB 0.714 39.240 38.487 0.065 0.000 1.093 135 N HN 0.147 nan 8.380 nan 0.000 0.480 136 D N 2.427 122.858 120.400 0.051 0.000 2.363 136 D HA 0.003 4.643 4.640 0.000 0.000 0.226 136 D C 0.079 176.398 176.300 0.032 0.000 1.020 136 D CA 0.482 54.506 54.000 0.040 0.000 0.892 136 D CB 0.176 40.995 40.800 0.031 0.000 0.900 136 D HN 0.478 nan 8.370 nan 0.000 0.531 137 N N -0.409 118.322 118.700 0.052 0.000 2.251 137 N HA 0.056 4.796 4.740 0.000 0.000 0.217 137 N C -0.320 175.202 175.510 0.020 0.000 1.124 137 N CA -0.014 53.087 53.050 0.086 0.000 0.843 137 N CB 0.316 38.884 38.487 0.135 0.000 1.024 137 N HN 0.070 nan 8.380 nan 0.000 0.501 138 M N -0.078 119.504 119.600 -0.030 0.000 2.294 138 M HA 0.369 4.850 4.480 0.000 0.000 0.335 138 M C -0.366 175.799 176.300 -0.226 0.000 1.079 138 M CA -0.513 54.688 55.300 -0.165 0.000 0.982 138 M CB 1.457 34.010 32.600 -0.079 0.000 1.651 138 M HN -0.282 nan 8.290 nan 0.000 0.437 139 S N 2.692 118.146 115.700 -0.410 0.000 2.536 139 S HA 0.821 5.291 4.470 0.000 0.000 0.287 139 S C -1.724 172.589 174.600 -0.477 0.000 1.101 139 S CA -0.359 57.676 58.200 -0.276 0.000 0.950 139 S CB 1.201 64.309 63.200 -0.154 0.000 1.056 139 S HN 0.483 nan 8.310 nan 0.000 0.481 140 Y N 0.880 121.196 120.300 0.026 0.000 2.545 140 Y HA 0.629 5.180 4.550 0.001 0.000 0.348 140 Y C 0.179 176.112 175.900 0.055 0.000 1.002 140 Y CA -0.775 57.345 58.100 0.034 0.000 1.039 140 Y CB 2.160 40.724 38.460 0.175 0.000 1.271 140 Y HN 0.608 nan 8.280 nan 0.000 0.467 141 S N 0.619 116.444 115.700 0.209 0.000 2.547 141 S HA 0.857 5.327 4.470 0.000 0.000 0.281 141 S C -1.888 172.824 174.600 0.187 0.000 1.118 141 S CA -0.700 57.590 58.200 0.149 0.000 0.947 141 S CB 1.497 64.730 63.200 0.055 0.000 1.053 141 S HN 0.402 nan 8.310 nan 0.000 0.482 142 V N 2.917 122.921 119.914 0.150 0.000 2.447 142 V HA 0.497 4.617 4.120 0.000 0.000 0.292 142 V C -0.652 175.491 176.094 0.082 0.000 1.021 142 V CA -0.522 61.843 62.300 0.107 0.000 0.850 142 V CB 1.186 33.014 31.823 0.009 0.000 1.005 142 V HN 0.992 nan 8.190 nan 0.000 0.426 143 E N 2.938 123.160 120.200 0.037 0.000 2.207 143 E HA 0.773 5.123 4.350 0.000 0.000 0.270 143 E C -1.058 175.511 176.600 -0.051 0.000 0.927 143 E CA -0.719 55.682 56.400 0.002 0.000 0.799 143 E CB 3.113 32.805 29.700 -0.013 0.000 1.172 143 E HN 0.428 nan 8.360 nan 0.000 0.404 144 V N 0.992 120.855 119.914 -0.085 0.000 3.007 144 V HA 0.710 4.830 4.120 0.000 0.000 0.311 144 V C -1.363 174.604 176.094 -0.213 0.000 1.120 144 V CA -0.242 61.926 62.300 -0.221 0.000 0.980 144 V CB 2.307 33.981 31.823 -0.248 0.000 1.033 144 V HN 0.683 nan 8.190 nan 0.000 0.429 145 S N 3.962 119.470 115.700 -0.319 0.000 2.546 145 S HA 0.763 5.233 4.470 0.000 0.000 0.274 145 S C -2.160 172.338 174.600 -0.170 0.000 1.121 145 S CA -0.349 57.753 58.200 -0.164 0.000 0.887 145 S CB 1.735 64.878 63.200 -0.095 0.000 1.094 145 S HN 0.820 nan 8.310 nan 0.000 0.474 146 Y N 4.102 124.314 120.300 -0.146 0.000 2.361 146 Y HA 0.652 5.202 4.550 0.000 0.000 0.328 146 Y C -0.863 175.044 175.900 0.010 0.000 1.044 146 Y CA -1.424 56.656 58.100 -0.035 0.000 1.085 146 Y CB 1.133 39.642 38.460 0.081 0.000 1.194 146 Y HN 0.847 nan 8.280 nan 0.000 0.438 147 M N 2.786 122.488 119.600 0.170 0.000 2.683 147 M HA 0.717 5.197 4.480 0.000 0.000 0.274 147 M C -1.955 174.355 176.300 0.017 0.000 1.272 147 M CA -0.858 54.456 55.300 0.024 0.000 0.833 147 M CB 3.368 35.997 32.600 0.047 0.000 1.708 147 M HN 0.479 nan 8.290 nan 0.000 0.463 148 E N 1.194 121.396 120.200 0.003 0.000 2.266 148 E HA 0.645 4.996 4.350 0.000 0.000 0.268 148 E C -1.552 175.098 176.600 0.084 0.000 0.879 148 E CA -0.761 55.663 56.400 0.040 0.000 0.762 148 E CB 3.304 33.000 29.700 -0.008 0.000 1.199 148 E HN 0.620 nan 8.360 nan 0.000 0.422 149 I N 3.094 123.742 120.570 0.130 0.000 2.354 149 I HA 0.273 4.444 4.170 0.000 0.000 0.286 149 I C -1.146 175.041 176.117 0.116 0.000 1.007 149 I CA -0.713 60.674 61.300 0.146 0.000 1.167 149 I CB 0.623 38.762 38.000 0.231 0.000 1.320 149 I HN 0.451 nan 8.210 nan 0.000 0.458 150 Y N 5.512 125.806 120.300 -0.010 0.000 2.373 150 Y HA 0.280 4.830 4.550 0.000 0.000 0.336 150 Y C 0.533 176.429 175.900 -0.007 0.000 0.979 150 Y CA -0.852 57.225 58.100 -0.039 0.000 1.080 150 Y CB 1.341 39.775 38.460 -0.043 0.000 1.190 150 Y HN 0.695 nan 8.280 nan 0.000 0.446 151 C N 6.104 125.143 119.300 -0.435 0.000 3.409 151 C HA -0.257 4.203 4.460 0.000 0.000 0.273 151 C C 0.985 175.955 174.990 -0.034 0.000 1.375 151 C CA 1.521 60.388 59.018 -0.252 0.000 2.175 151 C CB -2.517 25.055 27.740 -0.279 0.000 1.410 151 C HN 1.087 nan 8.230 nan 0.000 0.550 152 E N -2.505 117.704 120.200 0.015 0.000 3.547 152 E HA -0.259 4.091 4.350 0.000 0.000 0.300 152 E C 0.367 177.018 176.600 0.084 0.000 0.857 152 E CA 1.430 57.876 56.400 0.077 0.000 1.039 152 E CB -0.527 29.220 29.700 0.080 0.000 1.524 152 E HN 0.849 nan 8.360 nan 0.000 0.457 153 R N 0.377 120.931 120.500 0.089 0.000 2.589 153 R HA 0.568 4.908 4.340 0.000 0.000 0.293 153 R C -0.348 176.005 176.300 0.088 0.000 0.963 153 R CA -0.641 55.512 56.100 0.089 0.000 0.905 153 R CB 2.083 32.449 30.300 0.110 0.000 1.144 153 R HN -0.169 nan 8.270 nan 0.000 0.459 154 V N 2.774 122.719 119.914 0.052 0.000 2.483 154 V HA 0.408 4.528 4.120 0.000 0.000 0.295 154 V C 0.010 176.118 176.094 0.024 0.000 1.035 154 V CA -0.752 61.572 62.300 0.040 0.000 0.896 154 V CB 1.539 33.370 31.823 0.012 0.000 0.986 154 V HN 0.635 nan 8.190 nan 0.000 0.447 155 R N 2.865 123.374 120.500 0.014 0.000 2.343 155 R HA 0.290 4.630 4.340 0.000 0.000 0.320 155 R C -0.741 175.542 176.300 -0.028 0.000 0.956 155 R CA -0.633 55.458 56.100 -0.015 0.000 0.836 155 R CB 1.036 31.314 30.300 -0.037 0.000 1.151 155 R HN 0.766 nan 8.270 nan 0.000 0.450 156 D N 5.223 125.609 120.400 -0.024 0.000 2.346 156 D HA 0.003 4.643 4.640 0.000 0.000 0.260 156 D C 0.976 177.246 176.300 -0.049 0.000 1.252 156 D CA 0.090 54.077 54.000 -0.022 0.000 0.895 156 D CB 0.966 41.761 40.800 -0.008 0.000 1.097 156 D HN 0.637 nan 8.370 nan 0.000 0.489 157 L N 3.639 124.810 121.223 -0.087 0.000 2.478 157 L HA 0.004 4.344 4.340 0.000 0.000 0.223 157 L C 1.825 178.662 176.870 -0.056 0.000 1.140 157 L CA 0.324 55.069 54.840 -0.158 0.000 0.842 157 L CB 0.122 41.905 42.059 -0.460 0.000 0.953 157 L HN 0.432 nan 8.230 nan 0.000 0.452 158 L N -0.828 120.402 121.223 0.013 0.000 2.628 158 L HA 0.130 4.470 4.340 0.000 0.000 0.229 158 L C 0.349 177.231 176.870 0.020 0.000 1.137 158 L CA 0.205 55.075 54.840 0.050 0.000 0.909 158 L CB -0.162 41.943 42.059 0.076 0.000 1.137 158 L HN 0.278 nan 8.230 nan 0.000 0.470 159 N N 0.920 119.620 118.700 0.000 0.000 2.549 159 N HA 0.216 4.957 4.740 0.000 0.000 0.290 159 N C -2.660 172.843 175.510 -0.012 0.000 1.122 159 N CA -1.117 51.931 53.050 -0.002 0.000 0.885 159 N CB 2.435 40.922 38.487 0.001 0.000 1.455 159 N HN -0.231 nan 8.380 nan 0.000 0.521 160 P HA 0.139 nan 4.420 nan 0.000 0.225 160 P C -0.953 176.338 177.300 -0.014 0.000 1.813 160 P CA 0.201 63.291 63.100 -0.017 0.000 1.013 160 P CB -0.538 31.152 31.700 -0.016 0.000 1.961 161 K N 0.761 121.153 120.400 -0.013 0.000 3.109 161 K HA 0.139 4.459 4.320 0.000 0.000 0.115 161 K C -0.795 175.800 176.600 -0.008 0.000 0.976 161 K CA -0.497 55.784 56.287 -0.010 0.000 1.044 161 K CB -0.841 31.655 32.500 -0.007 0.000 0.724 161 K HN -0.031 nan 8.250 nan 0.000 0.350 162 N N 1.364 120.058 118.700 -0.010 0.000 4.007 162 N HA 0.104 4.844 4.740 0.000 0.000 0.141 162 N C -2.262 173.241 175.510 -0.012 0.000 1.418 162 N CA -0.315 52.731 53.050 -0.007 0.000 1.130 162 N CB 0.616 39.102 38.487 -0.001 0.000 1.740 162 N HN 0.413 nan 8.380 nan 0.000 0.731 163 K N -1.046 119.344 120.400 -0.017 0.000 2.482 163 K HA 0.858 5.179 4.320 0.000 0.000 0.257 163 K C 0.837 177.424 176.600 -0.023 0.000 0.969 163 K CA -0.669 55.603 56.287 -0.025 0.000 0.842 163 K CB 1.722 34.198 32.500 -0.040 0.000 1.359 163 K HN 0.142 nan 8.250 nan 0.000 0.441 164 G N 0.988 109.775 108.800 -0.021 0.000 2.234 164 G HA2 -0.338 3.622 3.960 0.000 0.000 0.260 164 G HA3 -0.338 3.622 3.960 0.000 0.000 0.260 164 G C 0.497 175.407 174.900 0.016 0.000 0.987 164 G CA 0.801 45.895 45.100 -0.010 0.000 0.625 164 G HN 0.849 nan 8.290 nan 0.000 0.532 165 N N -0.730 117.978 118.700 0.013 0.000 2.297 165 N HA 0.202 4.942 4.740 0.000 0.000 0.208 165 N C 0.689 176.210 175.510 0.018 0.000 1.176 165 N CA -0.162 52.899 53.050 0.018 0.000 0.882 165 N CB 0.086 38.580 38.487 0.012 0.000 1.134 165 N HN 0.254 nan 8.380 nan 0.000 0.489 166 L N 3.181 124.412 121.223 0.013 0.000 2.543 166 L HA 0.084 4.424 4.340 0.000 0.000 0.285 166 L C 0.983 177.853 176.870 -0.000 0.000 1.236 166 L CA 0.521 55.364 54.840 0.005 0.000 0.871 166 L CB -0.050 42.010 42.059 0.001 0.000 1.121 166 L HN 0.371 nan 8.230 nan 0.000 0.501 167 R N 2.819 123.308 120.500 -0.019 0.000 2.740 167 R HA 0.599 4.939 4.340 0.000 0.000 0.282 167 R C -1.430 174.798 176.300 -0.120 0.000 0.969 167 R CA -0.698 55.383 56.100 -0.032 0.000 0.918 167 R CB 1.052 31.351 30.300 -0.001 0.000 1.175 167 R HN 0.236 nan 8.270 nan 0.000 0.464 168 V N 3.994 123.808 119.914 -0.167 0.000 2.649 168 V HA 0.400 4.520 4.120 0.000 0.000 0.292 168 V C 0.742 176.581 176.094 -0.426 0.000 1.055 168 V CA -0.262 61.796 62.300 -0.404 0.000 1.023 168 V CB 0.946 32.403 31.823 -0.611 0.000 0.992 168 V HN 0.688 nan 8.190 nan 0.000 0.480 169 R N 2.566 122.672 120.500 -0.655 0.000 2.950 169 R HA 0.711 5.051 4.340 0.000 0.000 0.253 169 R C -1.154 174.966 176.300 -0.300 0.000 1.168 169 R CA -1.014 54.827 56.100 -0.431 0.000 1.014 169 R CB 1.960 31.897 30.300 -0.604 0.000 1.228 169 R HN 0.713 nan 8.270 nan 0.000 0.487 170 E N 0.599 120.862 120.200 0.104 0.000 2.255 170 E HA 0.145 4.495 4.350 0.000 0.000 0.256 170 E C -1.509 175.287 176.600 0.327 0.000 0.887 170 E CA -0.519 56.059 56.400 0.296 0.000 0.782 170 E CB 0.659 30.647 29.700 0.480 0.000 1.214 170 E HN 0.499 nan 8.360 nan 0.000 0.417 171 H N 5.921 125.200 119.070 0.348 0.000 2.886 171 H HA 0.140 4.696 4.556 0.000 0.000 0.329 171 H C -1.413 174.016 175.328 0.167 0.000 1.044 171 H CA -1.247 54.963 56.048 0.269 0.000 1.456 171 H CB 1.256 31.122 29.762 0.174 0.000 1.464 171 H HN 0.477 nan 8.280 nan 0.000 0.573 172 P HA -0.183 nan 4.420 nan 0.000 0.220 172 P C 0.575 177.874 177.300 -0.002 0.000 1.144 172 P CA 1.441 64.479 63.100 -0.104 0.000 0.800 172 P CB 0.581 32.180 31.700 -0.168 0.000 0.772 173 L N -3.292 117.985 121.223 0.092 0.000 2.885 173 L HA 0.156 4.496 4.340 0.000 0.000 0.251 173 L C 2.093 179.130 176.870 0.279 0.000 1.071 173 L CA -0.063 54.903 54.840 0.210 0.000 0.956 173 L CB -0.299 41.867 42.059 0.178 0.000 1.483 173 L HN -0.191 nan 8.230 nan 0.000 0.525 174 L N 0.121 121.626 121.223 0.471 0.000 2.341 174 L HA 0.341 4.681 4.340 0.000 0.000 0.214 174 L C 1.022 177.968 176.870 0.126 0.000 1.115 174 L CA 1.033 55.949 54.840 0.127 0.000 0.820 174 L CB -0.108 41.809 42.059 -0.238 0.000 0.944 174 L HN 0.312 nan 8.230 nan 0.000 0.452 175 G N -1.382 107.554 108.800 0.226 0.000 2.384 175 G HA2 -0.062 3.898 3.960 0.000 0.000 0.668 175 G HA3 -0.062 3.898 3.960 0.000 0.000 0.668 175 G C -2.955 172.088 174.900 0.239 0.000 1.280 175 G CA -0.680 44.532 45.100 0.187 0.000 0.992 175 G HN -0.120 nan 8.290 nan 0.000 0.512 176 P HA 0.541 nan 4.420 nan 0.000 0.274 176 P C -1.135 176.165 177.300 -0.000 0.000 1.237 176 P CA 0.227 63.286 63.100 -0.069 0.000 0.793 176 P CB 0.798 32.230 31.700 -0.446 0.000 0.977 177 Y N -1.753 118.415 120.300 -0.219 0.000 2.620 177 Y HA 0.476 5.026 4.550 0.000 0.000 0.331 177 Y C -1.745 174.060 175.900 -0.158 0.000 1.173 177 Y CA -1.433 56.572 58.100 -0.157 0.000 1.076 177 Y CB 0.197 38.607 38.460 -0.084 0.000 1.336 177 Y HN 0.069 nan 8.280 nan 0.000 0.459 178 V N 2.733 122.612 119.914 -0.058 0.000 2.432 178 V HA 0.206 4.327 4.120 0.000 0.000 0.275 178 V C 0.258 176.392 176.094 0.067 0.000 1.043 178 V CA -0.566 61.671 62.300 -0.105 0.000 0.925 178 V CB 1.128 32.923 31.823 -0.047 0.000 0.985 178 V HN 0.830 nan 8.190 nan 0.000 0.466 179 E N 3.353 123.542 120.200 -0.018 0.000 2.384 179 E HA 0.044 4.395 4.350 0.000 0.000 0.266 179 E C -0.176 176.483 176.600 0.099 0.000 1.012 179 E CA -0.099 56.391 56.400 0.149 0.000 0.901 179 E CB 0.282 30.030 29.700 0.080 0.000 0.967 179 E HN 0.766 nan 8.360 nan 0.000 0.435 180 D N 1.724 122.190 120.400 0.110 0.000 2.723 180 D HA -0.215 4.425 4.640 0.000 0.000 0.236 180 D C -0.957 175.367 176.300 0.040 0.000 1.138 180 D CA 0.561 54.596 54.000 0.059 0.000 0.676 180 D CB -0.994 39.832 40.800 0.044 0.000 1.069 180 D HN 0.207 nan 8.370 nan 0.000 0.430 181 L N 0.115 121.365 121.223 0.045 0.000 2.307 181 L HA 0.457 4.797 4.340 0.000 0.000 0.282 181 L C 0.064 176.943 176.870 0.014 0.000 1.051 181 L CA -0.263 54.593 54.840 0.025 0.000 0.804 181 L CB 1.645 43.720 42.059 0.026 0.000 1.197 181 L HN -0.064 nan 8.230 nan 0.000 0.431 182 S N 4.208 119.913 115.700 0.008 0.000 2.533 182 S HA 0.258 4.728 4.470 0.000 0.000 0.282 182 S C -0.195 174.401 174.600 -0.008 0.000 1.304 182 S CA -0.201 58.000 58.200 0.003 0.000 1.063 182 S CB 0.128 63.332 63.200 0.007 0.000 0.881 182 S HN 0.509 nan 8.310 nan 0.000 0.493 183 K N 3.934 124.325 120.400 -0.014 0.000 2.604 183 K HA 0.412 4.732 4.320 0.000 0.000 0.247 183 K C -1.432 175.156 176.600 -0.019 0.000 0.956 183 K CA -0.327 55.943 56.287 -0.028 0.000 0.896 183 K CB 0.381 32.861 32.500 -0.033 0.000 1.131 183 K HN 0.532 nan 8.250 nan 0.000 0.440 184 L N 3.344 124.557 121.223 -0.017 0.000 2.295 184 L HA 0.591 4.931 4.340 0.000 0.000 0.285 184 L C 0.152 177.030 176.870 0.014 0.000 1.035 184 L CA -1.170 53.670 54.840 0.000 0.000 0.806 184 L CB 1.795 43.858 42.059 0.008 0.000 1.214 184 L HN 0.660 nan 8.230 nan 0.000 0.426 185 A N 3.835 126.669 122.820 0.024 0.000 2.404 185 A HA 0.543 4.863 4.320 0.000 0.000 0.273 185 A C -0.071 177.554 177.584 0.069 0.000 1.144 185 A CA -0.402 51.664 52.037 0.048 0.000 0.806 185 A CB 0.279 19.303 19.000 0.040 0.000 1.080 185 A HN 0.562 nan 8.150 nan 0.000 0.509 186 V N 1.153 121.139 119.914 0.119 0.000 2.628 186 V HA 0.784 4.904 4.120 0.000 0.000 0.306 186 V C 0.549 176.773 176.094 0.218 0.000 1.045 186 V CA 0.178 62.559 62.300 0.136 0.000 0.905 186 V CB 1.232 33.154 31.823 0.164 0.000 0.997 186 V HN 1.006 nan 8.190 nan 0.000 0.436 187 T N -0.980 113.645 114.554 0.119 0.000 3.044 187 T HA 0.392 4.743 4.350 0.000 0.000 0.260 187 T C 0.605 175.323 174.700 0.030 0.000 1.019 187 T CA 0.480 62.678 62.100 0.163 0.000 0.921 187 T CB -0.260 68.663 68.868 0.091 0.000 1.053 187 T HN 1.399 nan 8.240 nan 0.000 0.533 188 S N -0.604 114.888 115.700 -0.345 0.000 2.638 188 S HA 0.525 4.996 4.470 0.000 0.000 0.274 188 S C 0.111 173.986 174.600 -1.208 0.000 1.157 188 S CA -0.843 56.937 58.200 -0.700 0.000 0.826 188 S CB 1.121 64.145 63.200 -0.292 0.000 1.139 188 S HN 0.011 nan 8.310 nan 0.000 0.474 189 Y N 1.890 121.545 120.300 -1.075 0.000 2.184 189 Y HA 0.082 4.632 4.550 -0.001 0.000 0.290 189 Y C 1.817 177.511 175.900 -0.342 0.000 1.129 189 Y CA 2.026 59.717 58.100 -0.682 0.000 1.144 189 Y CB -1.115 37.155 38.460 -0.316 0.000 0.995 189 Y HN 0.835 nan 8.280 nan 0.000 0.513 190 N N 0.211 118.649 118.700 -0.436 0.000 2.137 190 N HA -0.206 4.534 4.740 0.000 0.000 0.190 190 N C 1.191 176.494 175.510 -0.345 0.000 1.017 190 N CA 1.486 54.287 53.050 -0.414 0.000 0.859 190 N CB -0.164 38.193 38.487 -0.217 0.000 1.002 190 N HN 0.357 nan 8.380 nan 0.000 0.428 191 D N 0.747 120.971 120.400 -0.293 0.000 2.077 191 D HA -0.068 4.572 4.640 0.000 0.000 0.196 191 D C 1.832 178.038 176.300 -0.158 0.000 0.986 191 D CA 0.588 54.472 54.000 -0.192 0.000 0.829 191 D CB -0.251 40.455 40.800 -0.157 0.000 0.983 191 D HN 0.190 nan 8.370 nan 0.000 0.453 192 I N 0.449 120.920 120.570 -0.166 0.000 2.454 192 I HA -0.296 3.875 4.170 0.000 0.000 0.254 192 I C 2.056 178.126 176.117 -0.077 0.000 1.156 192 I CA 1.018 62.313 61.300 -0.009 0.000 1.433 192 I CB 0.105 38.222 38.000 0.195 0.000 1.082 192 I HN -0.038 nan 8.210 nan 0.000 0.432 193 Q N 0.847 120.466 119.800 -0.302 0.000 2.224 193 Q HA -0.234 4.106 4.340 0.000 0.000 0.203 193 Q C 1.501 177.386 176.000 -0.193 0.000 0.970 193 Q CA 1.820 57.409 55.803 -0.356 0.000 0.865 193 Q CB -0.043 28.279 28.738 -0.692 0.000 0.922 193 Q HN 0.464 nan 8.270 nan 0.000 0.445 194 D N -0.426 119.884 120.400 -0.149 0.000 2.137 194 D HA -0.071 4.569 4.640 0.000 0.000 0.202 194 D C 1.785 178.078 176.300 -0.012 0.000 0.970 194 D CA 0.869 54.822 54.000 -0.080 0.000 0.837 194 D CB -0.145 40.610 40.800 -0.074 0.000 0.981 194 D HN 0.286 nan 8.370 nan 0.000 0.475 195 L N 0.719 121.954 121.223 0.021 0.000 2.012 195 L HA -0.179 4.162 4.340 0.000 0.000 0.210 195 L C 2.583 179.564 176.870 0.184 0.000 1.073 195 L CA 1.336 56.236 54.840 0.101 0.000 0.748 195 L CB -0.530 41.600 42.059 0.119 0.000 0.891 195 L HN 0.127 nan 8.230 nan 0.000 0.431 196 M N -2.510 117.177 119.600 0.146 0.000 2.419 196 M HA -0.022 4.458 4.480 0.000 0.000 0.264 196 M C 1.219 177.601 176.300 0.137 0.000 1.082 196 M CA 1.387 56.786 55.300 0.164 0.000 1.119 196 M CB -0.561 31.941 32.600 -0.163 0.000 1.398 196 M HN -0.036 nan 8.290 nan 0.000 0.453 197 D N 1.032 121.457 120.400 0.041 0.000 2.117 197 D HA -0.124 4.517 4.640 0.000 0.000 0.197 197 D C 2.220 178.552 176.300 0.053 0.000 0.987 197 D CA 1.593 55.605 54.000 0.021 0.000 0.829 197 D CB -0.003 40.782 40.800 -0.026 0.000 0.961 197 D HN 0.403 nan 8.370 nan 0.000 0.460 198 S N -0.974 114.766 115.700 0.067 0.000 2.387 198 S HA -0.043 4.427 4.470 0.000 0.000 0.226 198 S C 2.054 176.704 174.600 0.084 0.000 1.026 198 S CA 1.413 59.648 58.200 0.059 0.000 0.972 198 S CB -0.458 62.773 63.200 0.052 0.000 0.814 198 S HN 0.339 nan 8.310 nan 0.000 0.477 199 G N 1.524 110.441 108.800 0.194 0.000 2.408 199 G HA2 -0.165 3.795 3.960 0.000 0.000 0.217 199 G HA3 -0.165 3.795 3.960 0.000 0.000 0.217 199 G C 1.456 176.382 174.900 0.043 0.000 1.150 199 G CA 0.601 45.792 45.100 0.151 0.000 0.776 199 G HN 0.486 nan 8.290 nan 0.000 0.542 200 N N 1.102 119.928 118.700 0.210 0.000 2.166 200 N HA -0.094 4.646 4.740 0.000 0.000 0.186 200 N C 2.123 177.650 175.510 0.029 0.000 1.019 200 N CA 1.524 54.646 53.050 0.119 0.000 0.856 200 N CB -0.231 38.324 38.487 0.113 0.000 0.993 200 N HN 0.631 nan 8.380 nan 0.000 0.426 201 K N 0.486 120.897 120.400 0.018 0.000 2.103 201 K HA 0.066 4.386 4.320 0.000 0.000 0.204 201 K C -0.135 176.450 176.600 -0.025 0.000 1.052 201 K CA 1.093 57.378 56.287 -0.003 0.000 0.945 201 K CB -1.350 31.148 32.500 -0.003 0.000 0.722 201 K HN 0.073 nan 8.250 nan 0.000 0.443 202 P HA -0.113 nan 4.420 nan 0.000 0.218 202 P C 1.295 178.546 177.300 -0.082 0.000 1.148 202 P CA 1.207 64.268 63.100 -0.065 0.000 0.822 202 P CB -0.281 31.367 31.700 -0.087 0.000 0.784 203 R N -0.674 119.774 120.500 -0.087 0.000 2.115 203 R HA -0.061 4.280 4.340 0.000 0.000 0.230 203 R C 1.921 178.191 176.300 -0.051 0.000 1.111 203 R CA 2.259 58.311 56.100 -0.080 0.000 0.976 203 R CB -0.816 29.448 30.300 -0.060 0.000 0.870 203 R HN 0.517 nan 8.270 nan 0.000 0.445 204 T N -2.167 112.365 114.554 -0.036 0.000 3.252 204 T HA 0.204 4.554 4.350 0.000 0.000 0.286 204 T C 0.647 175.330 174.700 -0.028 0.000 1.013 204 T CA -0.470 61.614 62.100 -0.027 0.000 0.914 204 T CB -0.246 68.614 68.868 -0.012 0.000 1.131 204 T HN -0.050 nan 8.240 nan 0.000 0.529 205 V N -0.210 119.682 119.914 -0.035 0.000 2.963 205 V HA 0.675 4.795 4.120 0.000 0.000 0.306 205 V C 2.049 178.122 176.094 -0.034 0.000 1.077 205 V CA -0.067 62.214 62.300 -0.033 0.000 1.124 205 V CB -0.358 31.443 31.823 -0.036 0.000 0.987 205 V HN 0.358 nan 8.190 nan 0.000 0.487 206 A N 2.903 125.706 122.820 -0.029 0.000 1.940 206 A HA -0.192 4.128 4.320 0.000 0.000 0.221 206 A C 2.308 179.871 177.584 -0.036 0.000 1.190 206 A CA 2.977 54.997 52.037 -0.028 0.000 0.647 206 A CB -1.208 17.779 19.000 -0.023 0.000 0.821 206 A HN 1.784 nan 8.150 nan 0.000 0.457 207 A N -0.636 122.159 122.820 -0.042 0.000 2.067 207 A HA -0.028 4.292 4.320 0.000 0.000 0.219 207 A C 2.262 179.805 177.584 -0.068 0.000 1.158 207 A CA 2.184 54.191 52.037 -0.051 0.000 0.661 207 A CB -1.282 17.686 19.000 -0.053 0.000 0.801 207 A HN 0.919 nan 8.150 nan 0.000 0.452 208 T N -2.239 112.273 114.554 -0.070 0.000 3.051 208 T HA -0.066 4.284 4.350 0.000 0.000 0.269 208 T C 1.221 175.875 174.700 -0.077 0.000 1.127 208 T CA 1.153 63.200 62.100 -0.089 0.000 1.107 208 T CB -0.506 68.315 68.868 -0.078 0.000 0.898 208 T HN 0.463 nan 8.240 nan 0.000 0.517 209 N N 0.646 119.313 118.700 -0.054 0.000 2.461 209 N HA 0.197 4.937 4.740 0.000 0.000 0.188 209 N C 1.543 177.030 175.510 -0.039 0.000 1.134 209 N CA 0.333 53.359 53.050 -0.040 0.000 0.878 209 N CB -0.142 38.329 38.487 -0.028 0.000 0.972 209 N HN 0.523 nan 8.380 nan 0.000 0.456 210 M N 0.436 120.004 119.600 -0.054 0.000 2.064 210 M HA -0.113 4.367 4.480 0.000 0.000 0.260 210 M C 0.876 177.151 176.300 -0.043 0.000 1.073 210 M CA 1.673 56.945 55.300 -0.047 0.000 1.124 210 M CB -0.260 32.305 32.600 -0.060 0.000 1.326 210 M HN 0.093 nan 8.290 nan 0.000 0.410 211 N N -0.408 118.245 118.700 -0.079 0.000 2.203 211 N HA 0.089 4.829 4.740 0.000 0.000 0.207 211 N C -0.836 174.659 175.510 -0.025 0.000 1.130 211 N CA -0.152 52.867 53.050 -0.051 0.000 0.861 211 N CB 0.427 38.813 38.487 -0.168 0.000 1.005 211 N HN 0.224 nan 8.380 nan 0.000 0.507 212 E N 0.021 120.195 120.200 -0.043 0.000 2.269 212 E HA -0.226 4.124 4.350 0.000 0.000 0.223 212 E C 0.626 177.219 176.600 -0.013 0.000 1.244 212 E CA 0.656 57.043 56.400 -0.022 0.000 0.713 212 E CB -1.508 28.194 29.700 0.004 0.000 1.178 212 E HN 0.537 nan 8.360 nan 0.000 0.370 213 T N -4.017 110.487 114.554 -0.082 0.000 3.052 213 T HA -0.172 4.178 4.350 0.000 0.000 0.270 213 T C 1.646 176.337 174.700 -0.015 0.000 1.147 213 T CA 1.225 63.283 62.100 -0.070 0.000 1.089 213 T CB 0.199 68.928 68.868 -0.232 0.000 0.875 213 T HN 0.205 nan 8.240 nan 0.000 0.541 214 S N 1.672 117.359 115.700 -0.022 0.000 2.383 214 S HA -0.078 4.392 4.470 0.000 0.000 0.227 214 S C 2.142 176.745 174.600 0.005 0.000 1.026 214 S CA 1.384 59.578 58.200 -0.010 0.000 0.981 214 S CB -0.414 62.779 63.200 -0.012 0.000 0.818 214 S HN 0.845 nan 8.310 nan 0.000 0.472 215 S N -0.487 115.217 115.700 0.007 0.000 2.540 215 S HA 0.345 4.815 4.470 0.000 0.000 0.222 215 S C 0.962 175.557 174.600 -0.009 0.000 1.008 215 S CA -0.661 57.538 58.200 -0.000 0.000 0.939 215 S CB 0.069 63.266 63.200 -0.005 0.000 0.865 215 S HN 0.437 nan 8.310 nan 0.000 0.499 216 R N 1.911 122.423 120.500 0.021 0.000 2.613 216 R HA 0.350 4.690 4.340 0.000 0.000 0.361 216 R C -0.195 176.096 176.300 -0.015 0.000 1.072 216 R CA 0.155 56.260 56.100 0.008 0.000 1.089 216 R CB 0.803 31.152 30.300 0.083 0.000 1.343 216 R HN 0.492 nan 8.270 nan 0.000 0.571 217 S N -0.668 115.012 115.700 -0.033 0.000 2.627 217 S HA 0.422 4.893 4.470 0.000 0.000 0.283 217 S C -0.900 173.604 174.600 -0.160 0.000 1.127 217 S CA -0.952 57.201 58.200 -0.078 0.000 0.863 217 S CB 1.464 64.739 63.200 0.124 0.000 1.121 217 S HN 0.253 nan 8.310 nan 0.000 0.479 218 H N 0.409 119.539 119.070 0.101 0.000 2.488 218 H HA 0.679 5.235 4.556 0.000 0.000 0.322 218 H C 0.032 175.426 175.328 0.110 0.000 1.078 218 H CA -0.375 55.737 56.048 0.107 0.000 1.260 218 H CB 1.506 31.344 29.762 0.127 0.000 1.425 218 H HN 0.916 nan 8.280 nan 0.000 0.471 219 A N 3.713 126.673 122.820 0.234 0.000 2.260 219 A HA 0.486 4.807 4.320 0.000 0.000 0.314 219 A C -0.608 177.139 177.584 0.271 0.000 1.257 219 A CA -0.608 51.560 52.037 0.217 0.000 0.871 219 A CB 0.316 19.441 19.000 0.210 0.000 1.166 219 A HN 0.519 nan 8.150 nan 0.000 0.522 220 V N 3.385 123.466 119.914 0.280 0.000 2.378 220 V HA 0.321 4.441 4.120 0.000 0.000 0.288 220 V C -0.926 175.359 176.094 0.319 0.000 1.016 220 V CA -0.257 62.182 62.300 0.232 0.000 0.840 220 V CB 1.048 32.954 31.823 0.139 0.000 0.994 220 V HN 0.783 nan 8.190 nan 0.000 0.431 221 F N 5.780 125.774 119.950 0.074 0.000 2.334 221 F HA 0.557 5.085 4.527 0.002 0.000 0.367 221 F C 0.270 176.034 175.800 -0.060 0.000 1.115 221 F CA -0.356 57.602 58.000 -0.070 0.000 1.116 221 F CB 0.574 39.383 39.000 -0.318 0.000 1.230 221 F HN 0.439 nan 8.300 nan 0.000 0.484 222 N N 6.766 125.255 118.700 -0.353 0.000 2.430 222 N HA 0.458 5.199 4.740 0.000 0.000 0.292 222 N C -1.167 174.134 175.510 -0.348 0.000 1.051 222 N CA -0.403 52.499 53.050 -0.246 0.000 0.917 222 N CB 2.461 40.868 38.487 -0.132 0.000 1.164 222 N HN 0.749 nan 8.380 nan 0.000 0.484 223 I N 1.778 122.245 120.570 -0.172 0.000 2.500 223 I HA 0.442 4.612 4.170 0.000 0.000 0.286 223 I C -1.271 174.824 176.117 -0.037 0.000 1.063 223 I CA -0.678 60.550 61.300 -0.120 0.000 1.062 223 I CB 0.849 38.814 38.000 -0.059 0.000 1.223 223 I HN 0.393 nan 8.210 nan 0.000 0.435 224 I N 7.938 128.493 120.570 -0.025 0.000 2.297 224 I HA 0.224 4.394 4.170 0.000 0.000 0.291 224 I C -0.879 175.284 176.117 0.077 0.000 1.033 224 I CA -0.436 60.869 61.300 0.008 0.000 1.253 224 I CB 0.871 38.858 38.000 -0.022 0.000 1.396 224 I HN 0.498 nan 8.210 nan 0.000 0.476 225 F N 6.856 126.734 119.950 -0.121 0.000 2.334 225 F HA 0.415 4.943 4.527 0.001 0.000 0.367 225 F C -0.016 175.705 175.800 -0.131 0.000 1.115 225 F CA -0.701 57.207 58.000 -0.153 0.000 1.116 225 F CB 0.799 39.655 39.000 -0.240 0.000 1.230 225 F HN 0.270 nan 8.300 nan 0.000 0.484 226 T N 6.288 120.681 114.554 -0.269 0.000 2.767 226 T HA 0.369 4.720 4.350 0.000 0.000 0.284 226 T C -0.458 173.934 174.700 -0.512 0.000 0.973 226 T CA -0.552 61.327 62.100 -0.368 0.000 0.996 226 T CB 1.102 69.864 68.868 -0.176 0.000 0.927 226 T HN 0.528 nan 8.240 nan 0.000 0.456 227 Q N 2.269 121.736 119.800 -0.554 0.000 2.322 227 Q HA 0.471 4.812 4.340 0.000 0.000 0.265 227 Q C -0.775 175.007 176.000 -0.363 0.000 0.985 227 Q CA -0.735 54.764 55.803 -0.506 0.000 0.849 227 Q CB 2.126 30.586 28.738 -0.462 0.000 1.274 227 Q HN 0.433 nan 8.270 nan 0.000 0.449 228 K N 2.167 122.341 120.400 -0.377 0.000 2.502 228 K HA 0.385 4.705 4.320 0.000 0.000 0.254 228 K C -0.984 175.483 176.600 -0.223 0.000 0.947 228 K CA -0.518 55.623 56.287 -0.243 0.000 0.834 228 K CB 2.158 34.548 32.500 -0.183 0.000 1.112 228 K HN 0.343 nan 8.250 nan 0.000 0.427 229 R N 1.942 122.354 120.500 -0.147 0.000 2.474 229 R HA 0.282 4.622 4.340 0.000 0.000 0.295 229 R C -1.184 175.106 176.300 -0.016 0.000 0.980 229 R CA -0.629 55.415 56.100 -0.092 0.000 0.934 229 R CB 0.784 31.032 30.300 -0.087 0.000 1.101 229 R HN 0.615 nan 8.270 nan 0.000 0.469 230 H N 1.746 120.766 119.070 -0.084 0.000 2.481 230 H HA 0.311 4.867 4.556 0.000 0.000 0.333 230 H C -1.274 174.028 175.328 -0.043 0.000 1.066 230 H CA -0.538 55.474 56.048 -0.060 0.000 1.209 230 H CB 1.241 30.971 29.762 -0.054 0.000 1.445 230 H HN 0.710 nan 8.280 nan 0.000 0.488 235 N N 0.941 119.584 118.700 -0.095 0.000 2.496 235 N HA 0.217 4.957 4.740 0.000 0.000 0.262 235 N C 0.102 175.569 175.510 -0.071 0.000 0.981 235 N CA 0.527 53.530 53.050 -0.077 0.000 0.903 235 N CB 0.004 38.476 38.487 -0.026 0.000 1.737 235 N HN 0.499 nan 8.380 nan 0.000 0.715 236 I N 1.873 122.411 120.570 -0.052 0.000 3.017 236 I HA 0.066 4.236 4.170 0.000 0.000 0.310 236 I C 0.912 177.001 176.117 -0.047 0.000 1.220 236 I CA 0.090 61.368 61.300 -0.037 0.000 1.450 236 I CB -0.669 37.308 38.000 -0.038 0.000 1.317 236 I HN 0.175 nan 8.210 nan 0.000 0.570 237 T N 4.218 118.767 114.554 -0.009 0.000 2.837 237 T HA 0.523 4.873 4.350 0.000 0.000 0.285 237 T C -0.029 174.650 174.700 -0.036 0.000 0.984 237 T CA -0.408 61.693 62.100 0.002 0.000 1.049 237 T CB 0.430 69.323 68.868 0.041 0.000 0.947 237 T HN 0.794 nan 8.240 nan 0.000 0.472 238 T N 4.065 118.586 114.554 -0.056 0.000 2.902 238 T HA 0.485 4.835 4.350 0.000 0.000 0.283 238 T C -0.838 173.803 174.700 -0.098 0.000 1.009 238 T CA -0.528 61.529 62.100 -0.072 0.000 1.051 238 T CB 1.260 70.085 68.868 -0.073 0.000 0.999 238 T HN 0.757 nan 8.240 nan 0.000 0.474 239 E N 1.990 122.127 120.200 -0.105 0.000 2.218 239 E HA 0.390 4.741 4.350 0.000 0.000 0.263 239 E C -1.141 175.366 176.600 -0.155 0.000 0.879 239 E CA -0.640 55.679 56.400 -0.134 0.000 0.762 239 E CB 0.772 30.406 29.700 -0.109 0.000 1.166 239 E HN 0.316 nan 8.360 nan 0.000 0.415 240 K N 3.102 123.375 120.400 -0.212 0.000 2.394 240 K HA 0.448 4.768 4.320 0.000 0.000 0.260 240 K C -1.391 175.036 176.600 -0.288 0.000 0.967 240 K CA -0.788 55.355 56.287 -0.240 0.000 0.855 240 K CB 1.915 34.252 32.500 -0.270 0.000 1.101 240 K HN 0.244 nan 8.250 nan 0.000 0.433 241 V N 2.755 122.536 119.914 -0.222 0.000 2.409 241 V HA 0.323 4.443 4.120 0.000 0.000 0.291 241 V C -0.376 175.628 176.094 -0.149 0.000 1.020 241 V CA -0.698 61.483 62.300 -0.198 0.000 0.848 241 V CB 1.509 33.253 31.823 -0.132 0.000 0.990 241 V HN 0.879 nan 8.190 nan 0.000 0.430 242 S N 4.353 119.975 115.700 -0.130 0.000 2.536 242 S HA 0.735 5.205 4.470 0.000 0.000 0.298 242 S C -0.920 173.692 174.600 0.019 0.000 1.083 242 S CA -1.095 57.081 58.200 -0.041 0.000 0.995 242 S CB 2.105 65.285 63.200 -0.033 0.000 1.058 242 S HN 0.595 nan 8.310 nan 0.000 0.488 243 K N 1.625 122.047 120.400 0.037 0.000 2.182 243 K HA 0.595 4.916 4.320 0.000 0.000 0.262 243 K C -1.079 175.549 176.600 0.047 0.000 0.957 243 K CA -0.534 55.771 56.287 0.031 0.000 0.842 243 K CB 1.542 34.052 32.500 0.016 0.000 1.099 243 K HN 0.612 nan 8.250 nan 0.000 0.438 244 I N 1.688 122.275 120.570 0.028 0.000 2.447 244 I HA 0.184 4.354 4.170 0.000 0.000 0.287 244 I C -0.686 175.435 176.117 0.007 0.000 1.023 244 I CA -0.544 60.775 61.300 0.031 0.000 1.083 244 I CB 2.077 40.099 38.000 0.036 0.000 1.245 244 I HN 0.459 nan 8.210 nan 0.000 0.434 245 S N 7.310 123.000 115.700 -0.017 0.000 2.552 245 S HA 0.650 5.120 4.470 0.000 0.000 0.314 245 S C -0.515 174.016 174.600 -0.115 0.000 1.099 245 S CA -0.585 57.580 58.200 -0.058 0.000 1.070 245 S CB 1.385 64.532 63.200 -0.087 0.000 0.998 245 S HN 0.356 nan 8.310 nan 0.000 0.474 246 L N 3.361 124.560 121.223 -0.040 0.000 2.333 246 L HA 0.763 5.103 4.340 0.000 0.000 0.280 246 L C -0.910 175.925 176.870 -0.059 0.000 1.004 246 L CA -0.852 53.952 54.840 -0.060 0.000 0.820 246 L CB 1.625 43.701 42.059 0.027 0.000 1.247 246 L HN 0.313 nan 8.230 nan 0.000 0.416 247 V N 1.051 120.880 119.914 -0.142 0.000 2.789 247 V HA 0.346 4.466 4.120 0.000 0.000 0.311 247 V C -1.107 175.039 176.094 0.087 0.000 1.073 247 V CA -0.543 61.738 62.300 -0.032 0.000 0.921 247 V CB 2.495 34.227 31.823 -0.151 0.000 1.009 247 V HN 0.663 nan 8.190 nan 0.000 0.426 248 D N 3.738 124.229 120.400 0.151 0.000 2.462 248 D HA 0.425 5.066 4.640 0.000 0.000 0.249 248 D C -0.169 176.251 176.300 0.200 0.000 1.117 248 D CA -0.245 53.847 54.000 0.154 0.000 0.900 248 D CB 0.566 41.446 40.800 0.133 0.000 1.039 248 D HN 0.407 nan 8.370 nan 0.000 0.516 249 L N 1.649 123.010 121.223 0.231 0.000 2.483 249 L HA 0.316 4.656 4.340 0.000 0.000 0.275 249 L C 1.348 178.343 176.870 0.209 0.000 1.220 249 L CA -0.573 54.458 54.840 0.318 0.000 0.833 249 L CB 0.380 42.577 42.059 0.229 0.000 1.102 249 L HN 0.363 nan 8.230 nan 0.000 0.490 250 A N 1.599 124.586 122.820 0.277 0.000 2.429 250 A HA 0.403 4.723 4.320 0.000 0.000 0.242 250 A C 0.653 178.201 177.584 -0.061 0.000 1.088 250 A CA 0.135 52.166 52.037 -0.011 0.000 0.784 250 A CB -0.122 18.750 19.000 -0.214 0.000 1.038 250 A HN 0.821 nan 8.150 nan 0.000 0.501 251 G N -0.185 108.558 108.800 -0.094 0.000 2.365 251 G HA2 0.350 4.311 3.960 0.000 0.000 0.249 251 G HA3 0.350 4.311 3.960 0.000 0.000 0.249 251 G C 1.120 175.896 174.900 -0.206 0.000 1.288 251 G CA 0.423 45.433 45.100 -0.150 0.000 0.887 251 G HN 1.439 nan 8.290 nan 0.000 0.524 252 S N 1.180 116.669 115.700 -0.351 0.000 2.399 252 S HA -0.161 4.309 4.470 0.000 0.000 0.231 252 S C 1.828 176.333 174.600 -0.158 0.000 1.022 252 S CA 1.452 59.430 58.200 -0.371 0.000 0.983 252 S CB -0.074 62.758 63.200 -0.613 0.000 0.803 252 S HN 0.750 nan 8.310 nan 0.000 0.480 253 E N 1.487 121.616 120.200 -0.118 0.000 2.418 253 E HA -0.054 4.296 4.350 0.000 0.000 0.197 253 E C 1.651 178.225 176.600 -0.043 0.000 1.026 253 E CA 0.569 56.934 56.400 -0.059 0.000 0.862 253 E CB -0.328 29.346 29.700 -0.044 0.000 0.799 253 E HN 0.443 nan 8.360 nan 0.000 0.518 254 R N 0.335 120.801 120.500 -0.057 0.000 2.310 254 R HA 0.262 4.602 4.340 0.000 0.000 0.202 254 R C 1.866 178.145 176.300 -0.034 0.000 0.933 254 R CA 0.803 56.878 56.100 -0.042 0.000 1.054 254 R CB -0.283 29.987 30.300 -0.050 0.000 0.985 254 R HN 0.248 nan 8.270 nan 0.000 0.489 255 A N 0.186 122.989 122.820 -0.029 0.000 2.248 255 A HA -0.080 4.240 4.320 0.000 0.000 0.210 255 A C 0.311 177.898 177.584 0.005 0.000 1.174 255 A CA 0.444 52.479 52.037 -0.004 0.000 0.750 255 A CB -0.309 18.698 19.000 0.012 0.000 0.780 255 A HN 0.139 nan 8.150 nan 0.000 0.478 256 D N 0.464 120.863 120.400 -0.002 0.000 2.348 256 D HA 0.225 4.866 4.640 0.000 0.000 0.253 256 D C 0.612 176.912 176.300 -0.000 0.000 1.161 256 D CA 0.640 54.643 54.000 0.004 0.000 0.876 256 D CB 0.896 41.698 40.800 0.004 0.000 1.160 256 D HN 0.212 nan 8.370 nan 0.000 0.459 257 S N 0.854 116.556 115.700 0.004 0.000 2.526 257 S HA 0.092 4.562 4.470 0.000 0.000 0.245 257 S C 0.846 175.448 174.600 0.003 0.000 1.103 257 S CA -0.303 57.897 58.200 0.001 0.000 1.095 257 S CB -0.113 63.089 63.200 0.003 0.000 0.826 257 S HN 0.427 nan 8.310 nan 0.000 0.468 258 T N -4.169 110.388 114.554 0.005 0.000 3.043 258 T HA 0.560 4.910 4.350 0.000 0.000 0.272 258 T C 1.368 176.072 174.700 0.006 0.000 0.990 258 T CA 0.462 62.566 62.100 0.006 0.000 0.897 258 T CB 0.284 69.158 68.868 0.009 0.000 1.111 258 T HN 1.266 nan 8.240 nan 0.000 0.529 259 G N 0.824 109.627 108.800 0.004 0.000 2.192 259 G HA2 0.187 4.147 3.960 0.000 0.000 0.193 259 G HA3 0.187 4.147 3.960 0.000 0.000 0.193 259 G C 0.119 175.023 174.900 0.006 0.000 0.999 259 G CA -0.291 44.812 45.100 0.005 0.000 0.659 259 G HN 1.188 nan 8.290 nan 0.000 0.503 260 A N 0.065 122.889 122.820 0.006 0.000 2.330 260 A HA 0.806 5.126 4.320 0.000 0.000 0.327 260 A C -0.126 177.461 177.584 0.004 0.000 1.155 260 A CA -0.606 51.435 52.037 0.007 0.000 0.803 260 A CB 1.428 20.434 19.000 0.009 0.000 1.208 260 A HN 0.107 nan 8.150 nan 0.000 0.477 261 K N 1.399 121.801 120.400 0.004 0.000 2.530 261 K HA 0.489 4.809 4.320 0.000 0.000 0.230 261 K C 0.585 177.189 176.600 0.006 0.000 1.002 261 K CA 0.388 56.678 56.287 0.006 0.000 1.014 261 K CB 0.595 33.099 32.500 0.008 0.000 1.286 261 K HN 1.715 nan 8.250 nan 0.000 0.480 262 G N 1.611 110.415 108.800 0.007 0.000 2.179 262 G HA2 -0.256 3.704 3.960 0.000 0.000 0.220 262 G HA3 -0.256 3.704 3.960 0.000 0.000 0.220 262 G C 0.256 175.162 174.900 0.010 0.000 0.990 262 G CA 0.365 45.471 45.100 0.009 0.000 0.646 262 G HN 0.581 nan 8.290 nan 0.000 0.517 263 T N 0.754 115.312 114.554 0.007 0.000 2.882 263 T HA 0.644 4.995 4.350 0.000 0.000 0.287 263 T C 0.917 175.619 174.700 0.003 0.000 0.992 263 T CA -0.249 61.854 62.100 0.005 0.000 1.076 263 T CB 0.758 69.623 68.868 -0.004 0.000 0.961 263 T HN 0.531 nan 8.240 nan 0.000 0.490 264 R N 3.078 123.580 120.500 0.004 0.000 2.577 264 R HA 0.306 4.646 4.340 0.000 0.000 0.269 264 R C 0.925 177.219 176.300 -0.011 0.000 1.084 264 R CA -1.004 55.098 56.100 0.002 0.000 1.163 264 R CB 0.206 30.514 30.300 0.013 0.000 1.100 264 R HN 0.411 nan 8.270 nan 0.000 0.547 265 L N 1.647 122.866 121.223 -0.007 0.000 1.994 265 L HA -0.155 4.185 4.340 0.000 0.000 0.208 265 L C 2.398 179.254 176.870 -0.022 0.000 1.071 265 L CA 1.899 56.733 54.840 -0.010 0.000 0.745 265 L CB -1.247 40.810 42.059 -0.003 0.000 0.892 265 L HN 0.679 nan 8.230 nan 0.000 0.431 266 K N -0.169 120.215 120.400 -0.026 0.000 2.280 266 K HA -0.188 4.132 4.320 0.000 0.000 0.202 266 K C 1.983 178.528 176.600 -0.091 0.000 1.047 266 K CA 1.254 57.516 56.287 -0.043 0.000 0.942 266 K CB 0.045 32.525 32.500 -0.033 0.000 0.739 266 K HN 0.371 nan 8.250 nan 0.000 0.457 267 E N -0.718 119.421 120.200 -0.102 0.000 2.021 267 E HA -0.067 4.283 4.350 0.000 0.000 0.189 267 E C 1.937 178.464 176.600 -0.121 0.000 0.980 267 E CA 1.133 57.432 56.400 -0.167 0.000 0.803 267 E CB -0.267 29.364 29.700 -0.114 0.000 0.766 267 E HN 0.476 nan 8.360 nan 0.000 0.449 268 G N 0.501 109.262 108.800 -0.066 0.000 2.408 268 G HA2 -0.203 3.757 3.960 0.000 0.000 0.217 268 G HA3 -0.203 3.757 3.960 0.000 0.000 0.217 268 G C 1.610 176.496 174.900 -0.024 0.000 1.150 268 G CA 0.795 45.871 45.100 -0.040 0.000 0.776 268 G HN 0.392 nan 8.290 nan 0.000 0.542 269 A N 1.418 124.224 122.820 -0.023 0.000 1.892 269 A HA -0.162 4.159 4.320 0.000 0.000 0.218 269 A C 2.162 179.746 177.584 -0.001 0.000 1.188 269 A CA 2.006 54.039 52.037 -0.007 0.000 0.631 269 A CB -0.720 18.274 19.000 -0.010 0.000 0.822 269 A HN 0.479 nan 8.150 nan 0.000 0.447 270 N N -0.606 118.081 118.700 -0.023 0.000 2.188 270 N HA -0.044 4.696 4.740 0.000 0.000 0.184 270 N C 1.608 177.139 175.510 0.035 0.000 1.018 270 N CA 1.381 54.427 53.050 -0.006 0.000 0.858 270 N CB -0.236 38.213 38.487 -0.063 0.000 0.989 270 N HN 0.536 nan 8.380 nan 0.000 0.426 271 I N 0.317 120.890 120.570 0.005 0.000 2.353 271 I HA -0.196 3.975 4.170 0.000 0.000 0.248 271 I C 2.118 178.283 176.117 0.081 0.000 1.119 271 I CA 0.795 62.128 61.300 0.055 0.000 1.417 271 I CB -0.290 37.698 38.000 -0.020 0.000 1.078 271 I HN 0.250 nan 8.210 nan 0.000 0.421 272 N N 1.347 120.076 118.700 0.048 0.000 2.058 272 N HA -0.283 4.457 4.740 0.000 0.000 0.191 272 N C 2.014 177.569 175.510 0.075 0.000 1.037 272 N CA 1.359 54.444 53.050 0.058 0.000 0.848 272 N CB 0.012 38.523 38.487 0.040 0.000 1.021 272 N HN 0.142 nan 8.380 nan 0.000 0.422 273 K N 0.320 120.758 120.400 0.063 0.000 2.063 273 K HA -0.104 4.216 4.320 0.000 0.000 0.208 273 K C 1.896 178.544 176.600 0.081 0.000 1.048 273 K CA 1.774 58.099 56.287 0.063 0.000 0.928 273 K CB -0.059 32.472 32.500 0.053 0.000 0.713 273 K HN 0.086 nan 8.250 nan 0.000 0.442 274 S N 0.961 116.726 115.700 0.109 0.000 2.355 274 S HA -0.041 4.429 4.470 0.000 0.000 0.222 274 S C 1.823 176.473 174.600 0.083 0.000 1.031 274 S CA 1.266 59.532 58.200 0.110 0.000 0.993 274 S CB -0.216 63.109 63.200 0.208 0.000 0.859 274 S HN 0.272 nan 8.310 nan 0.000 0.453 275 L N 0.981 122.281 121.223 0.128 0.000 2.156 275 L HA -0.070 4.270 4.340 0.000 0.000 0.208 275 L C 2.592 179.611 176.870 0.250 0.000 1.095 275 L CA 1.043 55.997 54.840 0.189 0.000 0.770 275 L CB -1.230 40.946 42.059 0.194 0.000 0.914 275 L HN 0.308 nan 8.230 nan 0.000 0.439 276 T N -0.856 113.801 114.554 0.171 0.000 2.701 276 T HA -0.158 4.192 4.350 0.000 0.000 0.263 276 T C 1.956 176.687 174.700 0.053 0.000 1.040 276 T CA 1.973 64.149 62.100 0.128 0.000 1.147 276 T CB -0.275 68.641 68.868 0.080 0.000 0.865 276 T HN 0.311 nan 8.240 nan 0.000 0.426 277 T N 2.595 117.171 114.554 0.036 0.000 2.720 277 T HA -0.078 4.273 4.350 0.000 0.000 0.268 277 T C 1.903 176.579 174.700 -0.041 0.000 1.037 277 T CA 1.001 63.095 62.100 -0.009 0.000 1.144 277 T CB -0.539 68.338 68.868 0.014 0.000 0.864 277 T HN 0.112 nan 8.240 nan 0.000 0.444 278 L N 1.410 122.621 121.223 -0.020 0.000 2.079 278 L HA 0.070 4.411 4.340 0.000 0.000 0.210 278 L C 2.495 179.287 176.870 -0.130 0.000 1.081 278 L CA 1.907 56.691 54.840 -0.093 0.000 0.752 278 L CB -1.073 40.901 42.059 -0.140 0.000 0.896 278 L HN 0.290 nan 8.230 nan 0.000 0.433 279 G N -0.930 107.817 108.800 -0.087 0.000 2.408 279 G HA2 -0.234 3.726 3.960 0.000 0.000 0.217 279 G HA3 -0.234 3.726 3.960 0.000 0.000 0.217 279 G C 1.676 176.432 174.900 -0.239 0.000 1.150 279 G CA 0.767 45.695 45.100 -0.287 0.000 0.776 279 G HN 0.414 nan 8.290 nan 0.000 0.542 280 K N -0.020 120.282 120.400 -0.163 0.000 2.057 280 K HA 0.030 4.350 4.320 0.000 0.000 0.206 280 K C 2.592 179.082 176.600 -0.184 0.000 1.050 280 K CA 0.925 57.116 56.287 -0.159 0.000 0.935 280 K CB -0.295 32.124 32.500 -0.136 0.000 0.715 280 K HN 0.186 nan 8.250 nan 0.000 0.439 281 V N 2.025 121.824 119.914 -0.192 0.000 2.287 281 V HA -0.270 3.850 4.120 0.000 0.000 0.248 281 V C 2.227 178.245 176.094 -0.128 0.000 1.053 281 V CA 1.747 63.930 62.300 -0.196 0.000 1.027 281 V CB -0.414 31.337 31.823 -0.119 0.000 0.646 281 V HN 0.278 nan 8.190 nan 0.000 0.447 282 I N 0.933 121.423 120.570 -0.133 0.000 2.252 282 I HA -0.215 3.955 4.170 0.000 0.000 0.245 282 I C 2.687 178.739 176.117 -0.107 0.000 1.102 282 I CA 1.809 63.043 61.300 -0.110 0.000 1.385 282 I CB -0.447 37.462 38.000 -0.151 0.000 1.064 282 I HN 0.501 nan 8.210 nan 0.000 0.414 283 S N 1.241 116.855 115.700 -0.142 0.000 2.402 283 S HA -0.093 4.377 4.470 0.000 0.000 0.229 283 S C 2.217 176.761 174.600 -0.095 0.000 1.021 283 S CA 0.775 58.904 58.200 -0.120 0.000 0.974 283 S CB -0.462 62.654 63.200 -0.141 0.000 0.800 283 S HN 0.384 nan 8.310 nan 0.000 0.484 284 A N 1.594 124.347 122.820 -0.111 0.000 1.933 284 A HA 0.126 4.446 4.320 0.000 0.000 0.218 284 A C 2.153 179.693 177.584 -0.073 0.000 1.175 284 A CA 1.337 53.311 52.037 -0.106 0.000 0.628 284 A CB -0.743 18.157 19.000 -0.167 0.000 0.814 284 A HN 0.474 nan 8.150 nan 0.000 0.444 285 L N -0.790 120.397 121.223 -0.059 0.000 2.217 285 L HA 0.013 4.354 4.340 0.000 0.000 0.211 285 L C 2.782 179.639 176.870 -0.023 0.000 1.107 285 L CA 1.506 56.331 54.840 -0.025 0.000 0.783 285 L CB -0.926 41.134 42.059 0.001 0.000 0.919 285 L HN 0.405 nan 8.230 nan 0.000 0.442 286 A N -1.101 121.699 122.820 -0.034 0.000 1.874 286 A HA -0.080 4.240 4.320 0.000 0.000 0.214 286 A C 2.105 179.673 177.584 -0.027 0.000 1.189 286 A CA 0.822 52.842 52.037 -0.027 0.000 0.615 286 A CB -0.255 18.725 19.000 -0.034 0.000 0.830 286 A HN 0.328 nan 8.150 nan 0.000 0.443 287 E N -0.200 119.980 120.200 -0.033 0.000 2.160 287 E HA -0.200 4.150 4.350 0.000 0.000 0.195 287 E C 1.967 178.557 176.600 -0.017 0.000 0.991 287 E CA 1.078 57.462 56.400 -0.027 0.000 0.810 287 E CB -0.452 29.231 29.700 -0.029 0.000 0.742 287 E HN 0.671 nan 8.360 nan 0.000 0.466 288 M N 0.307 119.897 119.600 -0.017 0.000 2.086 288 M HA -0.186 4.295 4.480 0.000 0.000 0.261 288 M C 1.651 177.947 176.300 -0.006 0.000 1.067 288 M CA 1.527 56.822 55.300 -0.008 0.000 1.116 288 M CB -0.126 32.470 32.600 -0.007 0.000 1.348 288 M HN -0.086 nan 8.290 nan 0.000 0.407 289 D N -0.898 119.497 120.400 -0.010 0.000 2.355 289 D HA -0.062 4.578 4.640 0.000 0.000 0.218 289 D C 1.898 178.193 176.300 -0.009 0.000 1.004 289 D CA 0.531 54.525 54.000 -0.009 0.000 0.880 289 D CB 0.258 41.053 40.800 -0.010 0.000 0.911 289 D HN 0.126 nan 8.370 nan 0.000 0.528 290 S N -1.450 114.243 115.700 -0.011 0.000 2.414 290 S HA 0.009 4.479 4.470 0.000 0.000 0.227 290 S C 2.096 176.691 174.600 -0.009 0.000 1.022 290 S CA 1.200 59.392 58.200 -0.012 0.000 0.958 290 S CB -0.373 62.818 63.200 -0.016 0.000 0.797 290 S HN 0.357 nan 8.310 nan 0.000 0.493 291 G N 1.735 110.531 108.800 -0.007 0.000 2.443 291 G HA2 0.082 4.042 3.960 0.000 0.000 0.219 291 G HA3 0.082 4.042 3.960 0.000 0.000 0.219 291 G C -1.279 173.619 174.900 -0.003 0.000 1.131 291 G CA 0.091 45.188 45.100 -0.004 0.000 0.775 291 G HN 0.491 nan 8.290 nan 0.000 0.547 304 I N 3.440 123.460 120.570 -0.917 0.000 3.095 304 I HA 0.540 4.710 4.170 0.000 0.000 0.310 304 I C -2.264 173.403 176.117 -0.750 0.000 1.196 304 I CA -2.160 58.450 61.300 -1.151 0.000 0.985 304 I CB 3.363 40.635 38.000 -1.213 0.000 1.250 304 I HN 0.494 nan 8.210 nan 0.000 0.446 305 P HA 0.100 nan 4.420 nan 0.000 0.230 305 P C -0.107 177.079 177.300 -0.189 0.000 1.791 305 P CA 0.199 63.165 63.100 -0.223 0.000 1.020 305 P CB -0.452 31.167 31.700 -0.134 0.000 1.977 306 Y N 0.573 120.869 120.300 -0.007 0.000 2.439 306 Y HA -0.043 4.507 4.550 0.000 0.000 0.292 306 Y C 2.380 178.325 175.900 0.075 0.000 1.130 306 Y CA 0.397 58.532 58.100 0.059 0.000 1.254 306 Y CB -0.225 38.302 38.460 0.112 0.000 1.000 306 Y HN 0.052 nan 8.280 nan 0.000 0.554 307 R N 0.317 120.883 120.500 0.110 0.000 2.235 307 R HA -0.086 4.254 4.340 0.000 0.000 0.213 307 R C 0.756 177.020 176.300 -0.060 0.000 1.059 307 R CA 0.741 56.774 56.100 -0.111 0.000 0.997 307 R CB -0.575 29.595 30.300 -0.217 0.000 0.884 307 R HN 0.399 nan 8.270 nan 0.000 0.462 308 D N 0.500 120.903 120.400 0.004 0.000 2.351 308 D HA -0.063 4.577 4.640 0.000 0.000 0.216 308 D C 0.327 176.659 176.300 0.054 0.000 0.968 308 D CA 0.781 54.787 54.000 0.010 0.000 0.899 308 D CB 0.142 40.943 40.800 0.002 0.000 0.907 308 D HN 0.200 nan 8.370 nan 0.000 0.514 309 S N -2.072 113.698 115.700 0.117 0.000 2.537 309 S HA 0.287 4.757 4.470 0.000 0.000 0.270 309 S C 0.650 175.423 174.600 0.289 0.000 1.142 309 S CA -0.874 57.425 58.200 0.166 0.000 0.870 309 S CB 1.644 64.926 63.200 0.138 0.000 1.112 309 S HN -0.200 nan 8.310 nan 0.000 0.466 310 V N 2.272 122.367 119.914 0.302 0.000 2.469 310 V HA -0.127 3.993 4.120 0.000 0.000 0.251 310 V C 2.295 178.540 176.094 0.252 0.000 1.064 310 V CA 2.171 64.696 62.300 0.375 0.000 1.066 310 V CB -0.977 31.001 31.823 0.260 0.000 0.667 310 V HN 0.832 nan 8.190 nan 0.000 0.461 311 L N 1.023 122.368 121.223 0.204 0.000 2.005 311 L HA -0.141 4.200 4.340 0.000 0.000 0.207 311 L C 2.738 179.718 176.870 0.183 0.000 1.072 311 L CA 2.801 57.730 54.840 0.148 0.000 0.744 311 L CB -0.975 41.102 42.059 0.030 0.000 0.895 311 L HN 0.543 nan 8.230 nan 0.000 0.433 312 T N -3.964 110.719 114.554 0.214 0.000 2.962 312 T HA -0.220 4.130 4.350 0.000 0.000 0.270 312 T C 1.601 176.524 174.700 0.372 0.000 1.088 312 T CA 0.939 63.206 62.100 0.279 0.000 1.127 312 T CB -0.891 68.129 68.868 0.253 0.000 0.883 312 T HN 0.621 nan 8.240 nan 0.000 0.493 313 W N 1.528 122.910 121.300 0.137 0.000 2.443 313 W HA 0.291 4.951 4.660 0.000 0.000 0.296 313 W C 1.747 178.298 176.519 0.054 0.000 1.202 313 W CA -0.286 57.122 57.345 0.105 0.000 1.312 313 W CB -0.887 28.625 29.460 0.087 0.000 1.120 313 W HN 0.259 nan 8.180 nan 0.000 0.536 314 L N 0.865 122.037 121.223 -0.085 0.000 2.093 314 L HA 0.010 4.350 4.340 0.000 0.000 0.208 314 L C 1.862 178.685 176.870 -0.078 0.000 1.085 314 L CA 1.825 56.522 54.840 -0.239 0.000 0.755 314 L CB -0.668 41.284 42.059 -0.177 0.000 0.904 314 L HN -0.015 nan 8.230 nan 0.000 0.435 315 L N -0.857 120.385 121.223 0.030 0.000 2.629 315 L HA 0.121 4.462 4.340 0.000 0.000 0.230 315 L C 2.192 179.068 176.870 0.010 0.000 1.151 315 L CA -0.058 54.815 54.840 0.055 0.000 0.924 315 L CB -0.569 41.586 42.059 0.159 0.000 1.137 315 L HN 0.263 nan 8.230 nan 0.000 0.457 316 R N 1.534 121.987 120.500 -0.080 0.000 2.133 316 R HA -0.240 4.100 4.340 0.000 0.000 0.245 316 R C 1.783 177.900 176.300 -0.304 0.000 1.137 316 R CA 2.216 58.080 56.100 -0.394 0.000 0.947 316 R CB -0.057 30.025 30.300 -0.365 0.000 0.865 316 R HN 0.460 nan 8.270 nan 0.000 0.437 317 E N -0.567 119.555 120.200 -0.130 0.000 2.338 317 E HA -0.140 4.210 4.350 0.000 0.000 0.197 317 E C 1.115 177.713 176.600 -0.002 0.000 1.007 317 E CA 0.989 57.355 56.400 -0.058 0.000 0.849 317 E CB -0.056 29.633 29.700 -0.019 0.000 0.774 317 E HN 0.507 nan 8.360 nan 0.000 0.506 318 N N -0.044 118.666 118.700 0.017 0.000 2.373 318 N HA 0.076 4.816 4.740 0.000 0.000 0.181 318 N C 0.501 176.076 175.510 0.108 0.000 1.082 318 N CA 0.343 53.436 53.050 0.071 0.000 0.885 318 N CB 0.493 39.025 38.487 0.074 0.000 0.977 318 N HN 0.037 nan 8.380 nan 0.000 0.462 319 L N -0.271 121.009 121.223 0.095 0.000 3.154 319 L HA 0.450 4.791 4.340 0.000 0.000 0.266 319 L C 1.151 178.105 176.870 0.139 0.000 1.300 319 L CA -0.642 54.297 54.840 0.165 0.000 1.028 319 L CB 0.339 42.571 42.059 0.289 0.000 1.412 319 L HN 0.040 nan 8.230 nan 0.000 0.564 320 G N -0.218 108.623 108.800 0.069 0.000 2.580 320 G HA2 0.297 4.258 3.960 0.000 0.000 0.225 320 G HA3 0.297 4.258 3.960 0.000 0.000 0.225 320 G C 0.980 175.924 174.900 0.073 0.000 1.521 320 G CA 0.429 45.565 45.100 0.060 0.000 1.068 320 G HN 0.246 nan 8.290 nan 0.000 0.564 321 G N -1.251 107.580 108.800 0.051 0.000 2.486 321 G HA2 -0.081 3.879 3.960 0.000 0.000 0.210 321 G HA3 -0.081 3.879 3.960 0.000 0.000 0.210 321 G C 1.295 176.193 174.900 -0.003 0.000 1.168 321 G CA 0.381 45.499 45.100 0.030 0.000 0.820 321 G HN 0.538 nan 8.290 nan 0.000 0.544 322 N N 0.529 119.215 118.700 -0.023 0.000 2.314 322 N HA 0.095 4.835 4.740 0.000 0.000 0.200 322 N C 0.685 176.197 175.510 0.003 0.000 1.135 322 N CA -0.184 52.806 53.050 -0.099 0.000 0.835 322 N CB 0.179 38.494 38.487 -0.285 0.000 0.989 322 N HN 0.327 nan 8.380 nan 0.000 0.478 323 S N 0.147 115.878 115.700 0.052 0.000 2.601 323 S HA 0.330 4.800 4.470 0.000 0.000 0.271 323 S C -0.084 174.512 174.600 -0.008 0.000 1.305 323 S CA -0.506 57.750 58.200 0.094 0.000 1.022 323 S CB 1.455 64.711 63.200 0.094 0.000 0.940 323 S HN 0.112 nan 8.310 nan 0.000 0.525 324 R N 1.329 121.787 120.500 -0.070 0.000 2.599 324 R HA 0.602 4.942 4.340 0.000 0.000 0.295 324 R C -0.903 175.389 176.300 -0.014 0.000 0.963 324 R CA -0.600 55.406 56.100 -0.156 0.000 0.883 324 R CB 2.125 32.150 30.300 -0.458 0.000 1.171 324 R HN 0.754 nan 8.270 nan 0.000 0.450 325 T N 0.617 115.189 114.554 0.030 0.000 2.903 325 T HA 0.738 5.088 4.350 0.000 0.000 0.299 325 T C -1.197 173.572 174.700 0.114 0.000 1.093 325 T CA -0.677 61.491 62.100 0.114 0.000 1.002 325 T CB 2.156 71.136 68.868 0.186 0.000 1.127 325 T HN 0.693 nan 8.240 nan 0.000 0.488 326 A N 2.367 125.284 122.820 0.162 0.000 2.549 326 A HA 0.886 5.206 4.320 0.000 0.000 0.297 326 A C -1.216 176.497 177.584 0.216 0.000 1.061 326 A CA -0.727 51.400 52.037 0.150 0.000 0.690 326 A CB 1.884 20.948 19.000 0.106 0.000 1.287 326 A HN 0.784 nan 8.150 nan 0.000 0.402 327 M N 1.819 121.531 119.600 0.186 0.000 2.572 327 M HA 0.674 5.154 4.480 0.000 0.000 0.299 327 M C -2.003 174.387 176.300 0.150 0.000 1.205 327 M CA -0.709 54.719 55.300 0.213 0.000 0.876 327 M CB 2.199 34.899 32.600 0.166 0.000 1.728 327 M HN 0.481 nan 8.290 nan 0.000 0.458 328 V N 2.819 122.828 119.914 0.158 0.000 2.525 328 V HA 0.649 4.769 4.120 0.000 0.000 0.299 328 V C -0.416 175.746 176.094 0.114 0.000 1.034 328 V CA -0.828 61.543 62.300 0.119 0.000 0.863 328 V CB 1.466 33.365 31.823 0.128 0.000 0.999 328 V HN 0.913 nan 8.190 nan 0.000 0.423 329 A N 3.992 126.834 122.820 0.037 0.000 2.260 329 A HA 0.861 5.181 4.320 0.000 0.000 0.314 329 A C 0.378 177.980 177.584 0.031 0.000 1.257 329 A CA -0.179 51.896 52.037 0.063 0.000 0.871 329 A CB 0.801 19.781 19.000 -0.033 0.000 1.166 329 A HN 1.300 nan 8.150 nan 0.000 0.522 330 A N 3.188 126.044 122.820 0.060 0.000 2.366 330 A HA 0.656 4.976 4.320 0.000 0.000 0.272 330 A C -0.317 177.271 177.584 0.005 0.000 1.135 330 A CA -0.165 51.891 52.037 0.032 0.000 0.804 330 A CB -0.015 19.006 19.000 0.035 0.000 1.064 330 A HN 0.851 nan 8.150 nan 0.000 0.499 331 L N 2.152 123.370 121.223 -0.009 0.000 2.386 331 L HA 0.501 4.841 4.340 0.000 0.000 0.271 331 L C 0.513 177.366 176.870 -0.028 0.000 0.993 331 L CA -0.616 54.212 54.840 -0.021 0.000 0.819 331 L CB 2.066 44.110 42.059 -0.025 0.000 1.294 331 L HN 0.722 nan 8.230 nan 0.000 0.414 332 S N 3.136 118.825 115.700 -0.018 0.000 2.601 332 S HA 0.428 4.898 4.470 0.000 0.000 0.271 332 S C -1.719 172.863 174.600 -0.031 0.000 1.305 332 S CA -0.999 57.194 58.200 -0.011 0.000 1.022 332 S CB 1.086 64.301 63.200 0.025 0.000 0.940 332 S HN 0.588 nan 8.310 nan 0.000 0.525 333 P HA 0.266 nan 4.420 nan 0.000 0.267 333 P C 0.007 177.310 177.300 0.005 0.000 1.289 333 P CA -0.020 62.970 63.100 -0.183 0.000 0.866 333 P CB 0.012 31.323 31.700 -0.648 0.000 1.309 334 A N 1.672 124.583 122.820 0.151 0.000 2.388 334 A HA 0.187 4.508 4.320 0.000 0.000 0.257 334 A C 1.197 178.897 177.584 0.193 0.000 1.095 334 A CA -0.095 52.104 52.037 0.270 0.000 0.791 334 A CB 0.187 19.349 19.000 0.271 0.000 1.029 334 A HN 0.024 nan 8.150 nan 0.000 0.489 335 D N 2.003 122.517 120.400 0.189 0.000 2.149 335 D HA -0.269 4.371 4.640 0.000 0.000 0.198 335 D C 1.395 177.785 176.300 0.149 0.000 0.990 335 D CA 1.843 55.935 54.000 0.154 0.000 0.839 335 D CB -0.801 40.062 40.800 0.105 0.000 0.948 335 D HN 0.705 nan 8.370 nan 0.000 0.460 336 I N -2.884 117.758 120.570 0.120 0.000 3.241 336 I HA 0.003 4.173 4.170 0.000 0.000 0.280 336 I C 0.522 176.704 176.117 0.109 0.000 1.320 336 I CA 0.817 62.176 61.300 0.100 0.000 1.413 336 I CB -0.336 37.707 38.000 0.070 0.000 1.060 336 I HN -0.187 nan 8.210 nan 0.000 0.500 337 N N -0.246 118.530 118.700 0.127 0.000 2.238 337 N HA 0.051 4.791 4.740 0.000 0.000 0.235 337 N C 0.924 176.497 175.510 0.106 0.000 1.209 337 N CA -0.197 52.911 53.050 0.097 0.000 0.879 337 N CB 0.119 38.646 38.487 0.067 0.000 1.136 337 N HN 0.472 nan 8.380 nan 0.000 0.517 338 Y N 2.430 122.759 120.300 0.048 0.000 2.040 338 Y HA -0.331 4.219 4.550 -0.000 0.000 0.275 338 Y C 1.539 177.468 175.900 0.049 0.000 1.171 338 Y CA 2.077 60.208 58.100 0.052 0.000 1.123 338 Y CB 0.036 38.529 38.460 0.055 0.000 0.963 338 Y HN -0.019 nan 8.280 nan 0.000 0.493 339 D N 0.101 120.506 120.400 0.010 0.000 2.137 339 D HA -0.255 4.385 4.640 0.000 0.000 0.189 339 D C 2.030 178.260 176.300 -0.117 0.000 0.998 339 D CA 2.049 56.007 54.000 -0.070 0.000 0.839 339 D CB -0.628 40.209 40.800 0.062 0.000 0.962 339 D HN 0.471 nan 8.370 nan 0.000 0.446 340 E N -0.210 119.960 120.200 -0.050 0.000 2.274 340 E HA -0.067 4.284 4.350 0.000 0.000 0.194 340 E C 1.802 178.365 176.600 -0.062 0.000 0.996 340 E CA 0.971 57.346 56.400 -0.042 0.000 0.840 340 E CB -0.098 29.590 29.700 -0.020 0.000 0.772 340 E HN 0.137 nan 8.360 nan 0.000 0.491 341 T N 0.735 115.234 114.554 -0.091 0.000 2.896 341 T HA -0.011 4.339 4.350 0.000 0.000 0.263 341 T C 1.713 176.318 174.700 -0.159 0.000 1.050 341 T CA 0.705 62.749 62.100 -0.093 0.000 1.140 341 T CB -0.182 68.649 68.868 -0.062 0.000 0.877 341 T HN 0.173 nan 8.240 nan 0.000 0.457 342 L N 0.975 122.037 121.223 -0.269 0.000 2.017 342 L HA -0.115 4.225 4.340 0.000 0.000 0.208 342 L C 2.689 179.466 176.870 -0.156 0.000 1.073 342 L CA 1.547 56.220 54.840 -0.279 0.000 0.745 342 L CB -0.590 41.202 42.059 -0.444 0.000 0.894 342 L HN 0.296 nan 8.230 nan 0.000 0.432 343 S N -1.181 114.459 115.700 -0.100 0.000 2.420 343 S HA -0.204 4.266 4.470 0.000 0.000 0.237 343 S C 1.738 176.364 174.600 0.042 0.000 1.023 343 S CA 2.095 60.291 58.200 -0.007 0.000 0.991 343 S CB -0.232 62.975 63.200 0.011 0.000 0.792 343 S HN 0.586 nan 8.310 nan 0.000 0.488 344 T N 1.892 116.453 114.554 0.011 0.000 2.978 344 T HA 0.219 4.569 4.350 0.000 0.000 0.262 344 T C 1.669 176.349 174.700 -0.033 0.000 1.063 344 T CA 0.807 62.952 62.100 0.076 0.000 1.140 344 T CB -0.163 68.752 68.868 0.079 0.000 0.886 344 T HN 0.299 nan 8.240 nan 0.000 0.470 345 L N 0.534 121.644 121.223 -0.188 0.000 2.027 345 L HA -0.055 4.286 4.340 0.000 0.000 0.206 345 L C 2.893 179.607 176.870 -0.261 0.000 1.074 345 L CA 1.392 55.996 54.840 -0.393 0.000 0.745 345 L CB -0.428 41.066 42.059 -0.942 0.000 0.898 345 L HN 0.132 nan 8.230 nan 0.000 0.433 346 R N -0.981 119.428 120.500 -0.152 0.000 2.083 346 R HA -0.244 4.096 4.340 0.000 0.000 0.237 346 R C 2.338 178.684 176.300 0.076 0.000 1.137 346 R CA 2.059 58.208 56.100 0.082 0.000 0.951 346 R CB -0.700 29.667 30.300 0.111 0.000 0.851 346 R HN 0.281 nan 8.270 nan 0.000 0.434 347 Y N 0.950 121.202 120.300 -0.080 0.000 2.207 347 Y HA -0.270 4.280 4.550 0.000 0.000 0.287 347 Y C 2.226 178.009 175.900 -0.195 0.000 1.156 347 Y CA 1.641 59.638 58.100 -0.172 0.000 1.182 347 Y CB -0.121 38.149 38.460 -0.317 0.000 0.979 347 Y HN 0.094 nan 8.280 nan 0.000 0.521 348 A N -0.751 122.094 122.820 0.041 0.000 1.970 348 A HA -0.111 4.209 4.320 0.000 0.000 0.216 348 A C 1.857 179.583 177.584 0.238 0.000 1.170 348 A CA 1.507 53.564 52.037 0.034 0.000 0.645 348 A CB -0.700 18.216 19.000 -0.140 0.000 0.816 348 A HN 0.541 nan 8.150 nan 0.000 0.447 349 D N -0.091 120.496 120.400 0.311 0.000 2.097 349 D HA -0.127 4.513 4.640 0.000 0.000 0.197 349 D C 2.188 178.533 176.300 0.074 0.000 0.984 349 D CA 1.218 55.379 54.000 0.269 0.000 0.826 349 D CB -0.156 40.837 40.800 0.321 0.000 0.973 349 D HN 0.396 nan 8.370 nan 0.000 0.460 350 R N 0.090 120.578 120.500 -0.019 0.000 2.096 350 R HA 0.013 4.353 4.340 0.000 0.000 0.235 350 R C 2.354 178.566 176.300 -0.146 0.000 1.127 350 R CA 1.015 57.055 56.100 -0.100 0.000 0.968 350 R CB -0.384 29.816 30.300 -0.167 0.000 0.861 350 R HN 0.137 nan 8.270 nan 0.000 0.440 351 A N 1.758 124.452 122.820 -0.211 0.000 2.084 351 A HA -0.281 4.039 4.320 0.000 0.000 0.221 351 A C 1.719 179.248 177.584 -0.092 0.000 1.161 351 A CA 2.173 54.087 52.037 -0.205 0.000 0.653 351 A CB -0.140 18.729 19.000 -0.218 0.000 0.802 351 A HN 0.446 nan 8.150 nan 0.000 0.457 352 K N -3.216 117.162 120.400 -0.037 0.000 2.641 352 K HA 0.560 4.880 4.320 0.000 0.000 0.222 352 K C 1.063 177.649 176.600 -0.024 0.000 1.474 352 K CA 0.645 56.925 56.287 -0.013 0.000 0.873 352 K CB -0.862 31.660 32.500 0.037 0.000 1.817 352 K HN 0.676 nan 8.250 nan 0.000 0.419 353 Q N 0.000 119.788 119.800 -0.021 0.000 2.315 353 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 353 Q CA 0.000 55.777 55.803 -0.043 0.000 1.022 353 Q CB 0.000 28.712 28.738 -0.042 0.000 1.108 353 Q HN 0.000 nan 8.270 nan 0.000 0.481