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 2zfi_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 IFTQKRHDAE TNITTEKVSK ISLVDLAGSE DATA SEQUENCE RAXXXXXXGT RLKEGANINK SLTTLGKVIS ALAEMDXXXX XXXXXXXXXX DATA SEQUENCE IPYRDSVLTW LLRENLGGNS RTAMVAALSP ADINYDETLS TLRYADRAK 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 0.000 177.560 177.584 -0.039 0.000 1.274 4 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 4 A CB 0.000 19.000 19.000 0.001 0.000 0.831 5 S N -0.662 115.020 115.700 -0.031 0.000 2.368 5 S HA 0.050 4.520 4.470 0.001 0.000 0.225 5 S C 0.598 175.195 174.600 -0.005 0.000 1.030 5 S CA 2.085 60.266 58.200 -0.032 0.000 0.999 5 S CB -0.234 62.958 63.200 -0.014 0.000 0.844 5 S HN 1.373 nan 8.310 nan 0.000 0.459 6 V N 1.586 121.508 119.914 0.013 0.000 2.638 6 V HA 0.526 4.647 4.120 0.001 0.000 0.306 6 V C -0.728 175.398 176.094 0.053 0.000 1.052 6 V CA -0.892 61.431 62.300 0.039 0.000 0.885 6 V CB 2.036 33.880 31.823 0.034 0.000 0.999 6 V HN 0.134 nan 8.190 nan 0.000 0.424 7 K N 2.937 123.386 120.400 0.082 0.000 2.324 7 K HA 0.827 5.148 4.320 0.001 0.000 0.253 7 K C -1.624 175.058 176.600 0.136 0.000 0.932 7 K CA -0.686 55.671 56.287 0.116 0.000 0.799 7 K CB 2.697 35.288 32.500 0.151 0.000 1.154 7 K HN 0.438 nan 8.250 nan 0.000 0.425 8 V N 1.679 121.683 119.914 0.151 0.000 2.588 8 V HA 0.687 4.808 4.120 0.001 0.000 0.304 8 V C -0.751 175.428 176.094 0.142 0.000 1.042 8 V CA -0.794 61.584 62.300 0.130 0.000 0.877 8 V CB 1.638 33.536 31.823 0.126 0.000 0.996 8 V HN 0.935 nan 8.190 nan 0.000 0.425 9 A N 3.826 126.686 122.820 0.066 0.000 2.469 9 A HA 1.004 5.325 4.320 0.001 0.000 0.299 9 A C -0.803 176.698 177.584 -0.139 0.000 1.098 9 A CA -0.592 51.467 52.037 0.036 0.000 0.737 9 A CB 2.258 21.377 19.000 0.198 0.000 1.312 9 A HN 1.569 nan 8.150 nan 0.000 0.414 10 V N -1.154 118.644 119.914 -0.192 0.000 2.914 10 V HA 0.942 5.063 4.120 0.001 0.000 0.314 10 V C -0.500 175.624 176.094 0.049 0.000 1.084 10 V CA -0.909 61.278 62.300 -0.189 0.000 0.963 10 V CB 1.810 33.379 31.823 -0.424 0.000 1.025 10 V HN 1.118 nan 8.190 nan 0.000 0.432 11 R N 1.825 122.369 120.500 0.074 0.000 2.533 11 R HA 0.733 5.074 4.340 0.001 0.000 0.288 11 R C -2.185 174.140 176.300 0.041 0.000 1.039 11 R CA -0.487 55.691 56.100 0.129 0.000 0.909 11 R CB 2.363 32.749 30.300 0.144 0.000 1.195 11 R HN 0.892 nan 8.270 nan 0.000 0.438 12 V N 5.568 125.492 119.914 0.016 0.000 2.427 12 V HA 0.551 4.672 4.120 0.001 0.000 0.286 12 V C -0.220 175.780 176.094 -0.156 0.000 1.034 12 V CA -0.544 61.719 62.300 -0.063 0.000 0.893 12 V CB 1.333 33.119 31.823 -0.062 0.000 0.982 12 V HN 0.883 nan 8.190 nan 0.000 0.452 13 R N 6.194 126.616 120.500 -0.129 0.000 2.606 13 R HA 0.744 5.084 4.340 0.001 0.000 0.249 13 R C -2.691 173.522 176.300 -0.144 0.000 1.127 13 R CA -1.942 54.067 56.100 -0.152 0.000 1.133 13 R CB 0.237 30.457 30.300 -0.133 0.000 1.243 13 R HN 0.407 nan 8.270 nan 0.000 0.558 14 P HA 0.099 nan 4.420 nan 0.000 0.276 14 P C -0.861 176.348 177.300 -0.151 0.000 1.261 14 P CA -0.399 62.509 63.100 -0.320 0.000 0.800 14 P CB 0.265 31.807 31.700 -0.264 0.000 1.066 15 F N 0.931 120.850 119.950 -0.052 0.000 2.563 15 F HA 0.072 4.600 4.527 0.000 0.000 0.363 15 F C 1.537 177.319 175.800 -0.030 0.000 1.123 15 F CA 0.660 58.669 58.000 0.016 0.000 1.307 15 F CB -0.402 38.614 39.000 0.026 0.000 1.115 15 F HN 0.327 nan 8.300 nan 0.000 0.592 16 N N -0.346 118.472 118.700 0.197 0.000 2.604 16 N HA 0.198 4.939 4.740 0.001 0.000 0.297 16 N C 0.791 176.340 175.510 0.066 0.000 1.266 16 N CA -0.320 52.780 53.050 0.083 0.000 0.961 16 N CB 0.203 38.718 38.487 0.047 0.000 1.166 16 N HN 0.412 nan 8.380 nan 0.000 0.601 17 S N -0.813 114.905 115.700 0.029 0.000 2.370 17 S HA -0.207 4.264 4.470 0.001 0.000 0.226 17 S C 1.752 176.355 174.600 0.005 0.000 1.033 17 S CA 1.374 59.581 58.200 0.011 0.000 1.011 17 S CB -0.386 62.816 63.200 0.003 0.000 0.852 17 S HN 0.609 nan 8.310 nan 0.000 0.457 18 R N 0.481 120.990 120.500 0.014 0.000 2.083 18 R HA -0.118 4.223 4.340 0.001 0.000 0.237 18 R C 2.168 178.470 176.300 0.002 0.000 1.137 18 R CA 2.019 58.124 56.100 0.009 0.000 0.951 18 R CB -0.309 30.002 30.300 0.019 0.000 0.851 18 R HN 0.534 nan 8.270 nan 0.000 0.434 19 E N -0.081 120.132 120.200 0.023 0.000 2.106 19 E HA -0.183 4.168 4.350 0.001 0.000 0.192 19 E C 2.101 178.622 176.600 -0.133 0.000 0.984 19 E CA 1.566 57.962 56.400 -0.005 0.000 0.806 19 E CB -0.054 29.727 29.700 0.135 0.000 0.750 19 E HN 0.390 nan 8.360 nan 0.000 0.458 20 M N 0.596 120.132 119.600 -0.107 0.000 2.117 20 M HA -0.165 4.316 4.480 0.001 0.000 0.262 20 M C 2.544 178.779 176.300 -0.108 0.000 1.065 20 M CA 1.651 56.864 55.300 -0.146 0.000 1.114 20 M CB -0.320 32.238 32.600 -0.069 0.000 1.361 20 M HN 0.119 nan 8.290 nan 0.000 0.408 21 S N -0.084 115.578 115.700 -0.063 0.000 2.447 21 S HA -0.049 4.422 4.470 0.001 0.000 0.233 21 S C 1.755 176.326 174.600 -0.048 0.000 1.006 21 S CA 0.673 58.845 58.200 -0.046 0.000 0.957 21 S CB -0.281 62.903 63.200 -0.027 0.000 0.773 21 S HN 0.395 nan 8.310 nan 0.000 0.507 22 R N 0.997 121.462 120.500 -0.058 0.000 2.334 22 R HA 0.166 4.507 4.340 0.001 0.000 0.216 22 R C -0.427 175.829 176.300 -0.073 0.000 0.905 22 R CA 0.356 56.426 56.100 -0.049 0.000 1.064 22 R CB -0.539 29.744 30.300 -0.029 0.000 1.046 22 R HN 0.391 nan 8.270 nan 0.000 0.508 23 D N 1.155 121.486 120.400 -0.116 0.000 2.708 23 D HA -0.130 4.511 4.640 0.001 0.000 0.236 23 D C -0.751 175.451 176.300 -0.162 0.000 1.146 23 D CA 0.860 54.775 54.000 -0.141 0.000 0.662 23 D CB -1.095 39.657 40.800 -0.081 0.000 1.059 23 D HN 0.042 nan 8.370 nan 0.000 0.428 24 S N 0.076 115.641 115.700 -0.224 0.000 2.560 24 S HA 0.141 4.612 4.470 0.001 0.000 0.284 24 S C 0.760 175.274 174.600 -0.143 0.000 1.327 24 S CA -0.016 58.093 58.200 -0.151 0.000 1.055 24 S CB 1.325 64.476 63.200 -0.082 0.000 0.868 24 S HN 0.110 nan 8.310 nan 0.000 0.506 25 K N 1.015 121.454 120.400 0.064 0.000 2.098 25 K HA 0.358 4.679 4.320 0.001 0.000 0.258 25 K C -0.325 176.481 176.600 0.343 0.000 0.973 25 K CA -0.584 55.813 56.287 0.183 0.000 0.898 25 K CB 1.003 33.575 32.500 0.120 0.000 1.057 25 K HN 0.678 nan 8.250 nan 0.000 0.447 26 C N 4.949 124.489 119.300 0.401 0.000 2.415 26 C HA 0.417 4.877 4.460 0.001 0.000 0.369 26 C C 1.335 176.410 174.990 0.143 0.000 1.279 26 C CA -0.624 58.527 59.018 0.221 0.000 1.886 26 C CB -1.605 26.150 27.740 0.026 0.000 2.468 26 C HN 0.874 nan 8.230 nan 0.000 0.553 27 I N 4.386 125.031 120.570 0.124 0.000 3.976 27 I HA 0.437 4.608 4.170 0.001 0.000 0.337 27 I C -0.261 175.938 176.117 0.137 0.000 1.359 27 I CA 0.062 61.444 61.300 0.137 0.000 1.098 27 I CB -0.267 37.839 38.000 0.178 0.000 1.027 27 I HN 0.311 nan 8.210 nan 0.000 0.394 28 I N 2.390 123.027 120.570 0.112 0.000 2.377 28 I HA 0.516 4.687 4.170 0.001 0.000 0.293 28 I C -0.309 175.935 176.117 0.211 0.000 0.987 28 I CA -0.075 61.320 61.300 0.157 0.000 1.185 28 I CB 1.535 39.618 38.000 0.138 0.000 1.341 28 I HN 0.245 nan 8.210 nan 0.000 0.455 29 Q N 6.082 125.970 119.800 0.146 0.000 2.397 29 Q HA 0.678 5.018 4.340 0.001 0.000 0.275 29 Q C -1.093 174.907 176.000 0.000 0.000 1.090 29 Q CA -0.594 55.203 55.803 -0.010 0.000 0.809 29 Q CB 3.554 32.262 28.738 -0.051 0.000 1.362 29 Q HN 0.577 nan 8.270 nan 0.000 0.431 30 M N 0.669 120.171 119.600 -0.162 0.000 2.501 30 M HA 0.541 5.021 4.480 0.001 0.000 0.293 30 M C -0.808 175.413 176.300 -0.132 0.000 1.192 30 M CA -0.736 54.534 55.300 -0.049 0.000 0.886 30 M CB 2.774 35.440 32.600 0.111 0.000 1.710 30 M HN 0.505 nan 8.290 nan 0.000 0.457 31 S N 1.086 116.754 115.700 -0.053 0.000 2.626 31 S HA 0.708 5.179 4.470 0.001 0.000 0.275 31 S C -0.017 174.567 174.600 -0.027 0.000 1.175 31 S CA 0.467 58.630 58.200 -0.061 0.000 0.982 31 S CB 1.061 64.219 63.200 -0.069 0.000 1.093 31 S HN 1.241 nan 8.310 nan 0.000 0.472 32 G N 4.304 113.093 108.800 -0.019 0.000 2.591 32 G HA2 -0.291 3.670 3.960 0.001 0.000 0.298 32 G HA3 -0.291 3.670 3.960 0.001 0.000 0.298 32 G C 0.904 175.794 174.900 -0.016 0.000 1.195 32 G CA 0.600 45.690 45.100 -0.017 0.000 0.989 32 G HN 1.482 nan 8.290 nan 0.000 0.551 33 S N 0.725 116.403 115.700 -0.037 0.000 2.575 33 S HA 0.346 4.817 4.470 0.001 0.000 0.215 33 S C 0.785 175.394 174.600 0.015 0.000 0.966 33 S CA 1.163 59.339 58.200 -0.039 0.000 0.911 33 S CB 0.401 63.547 63.200 -0.091 0.000 0.780 33 S HN 0.825 nan 8.310 nan 0.000 0.514 34 T N 2.832 117.392 114.554 0.010 0.000 2.875 34 T HA 0.463 4.814 4.350 0.001 0.000 0.284 34 T C -0.170 174.592 174.700 0.105 0.000 0.995 34 T CA -0.165 61.952 62.100 0.029 0.000 1.060 34 T CB 1.525 70.382 68.868 -0.019 0.000 0.967 34 T HN -0.035 nan 8.240 nan 0.000 0.476 35 T N 2.738 117.404 114.554 0.187 0.000 2.824 35 T HA 0.637 4.988 4.350 0.001 0.000 0.282 35 T C 0.044 174.894 174.700 0.250 0.000 0.993 35 T CA -0.831 61.418 62.100 0.248 0.000 0.967 35 T CB 1.382 70.475 68.868 0.375 0.000 0.960 35 T HN 0.772 nan 8.240 nan 0.000 0.441 36 T N 0.809 115.475 114.554 0.187 0.000 2.885 36 T HA 0.794 5.144 4.350 0.001 0.000 0.285 36 T C -0.537 174.286 174.700 0.205 0.000 1.019 36 T CA -0.878 61.326 62.100 0.174 0.000 1.010 36 T CB 1.333 70.252 68.868 0.084 0.000 1.022 36 T HN 0.602 nan 8.240 nan 0.000 0.466 37 I N 2.690 123.405 120.570 0.241 0.000 2.466 37 I HA 0.574 4.745 4.170 0.001 0.000 0.289 37 I C -1.173 175.101 176.117 0.263 0.000 1.026 37 I CA -1.199 60.255 61.300 0.257 0.000 1.078 37 I CB 1.621 39.794 38.000 0.288 0.000 1.249 37 I HN 0.555 nan 8.210 nan 0.000 0.429 38 V N 6.941 126.986 119.914 0.218 0.000 2.509 38 V HA 0.249 4.370 4.120 0.001 0.000 0.284 38 V C 0.307 176.467 176.094 0.110 0.000 1.047 38 V CA -0.611 61.777 62.300 0.147 0.000 0.952 38 V CB 1.399 33.274 31.823 0.087 0.000 0.988 38 V HN 0.688 nan 8.190 nan 0.000 0.469 39 N N 7.312 125.970 118.700 -0.071 0.000 2.406 39 N HA 0.212 4.952 4.740 0.001 0.000 0.251 39 N C -1.235 174.083 175.510 -0.319 0.000 1.069 39 N CA -2.004 50.710 53.050 -0.560 0.000 0.947 39 N CB 1.706 39.901 38.487 -0.487 0.000 1.111 39 N HN 0.330 nan 8.380 nan 0.000 0.497 40 P HA -0.140 nan 4.420 nan 0.000 0.220 40 P C 0.310 177.542 177.300 -0.113 0.000 1.144 40 P CA 1.167 64.194 63.100 -0.121 0.000 0.800 40 P CB 0.544 32.205 31.700 -0.064 0.000 0.772 41 K N -0.938 119.361 120.400 -0.168 0.000 2.393 41 K HA 0.099 4.420 4.320 0.001 0.000 0.193 41 K C 1.117 177.665 176.600 -0.085 0.000 1.026 41 K CA 0.645 56.868 56.287 -0.106 0.000 1.064 41 K CB 0.101 32.539 32.500 -0.104 0.000 0.833 41 K HN 0.173 nan 8.250 nan 0.000 0.521 42 Q N 0.152 119.890 119.800 -0.103 0.000 2.805 42 Q HA 0.175 4.516 4.340 0.001 0.000 0.360 42 Q C -2.139 173.833 176.000 -0.048 0.000 0.832 42 Q CA -1.212 54.553 55.803 -0.063 0.000 1.020 42 Q CB 1.218 29.920 28.738 -0.060 0.000 1.444 42 Q HN 0.092 nan 8.270 nan 0.000 0.391 43 P HA -0.123 nan 4.420 nan 0.000 0.225 43 P C 0.439 177.734 177.300 -0.007 0.000 1.148 43 P CA 0.890 63.980 63.100 -0.017 0.000 0.779 43 P CB 0.404 32.097 31.700 -0.011 0.000 0.780 44 K N -0.379 120.016 120.400 -0.009 0.000 2.426 44 K HA 0.084 4.405 4.320 0.001 0.000 0.193 44 K C 0.925 177.523 176.600 -0.004 0.000 1.028 44 K CA 0.174 56.458 56.287 -0.005 0.000 1.047 44 K CB 0.136 32.632 32.500 -0.006 0.000 0.821 44 K HN 0.361 nan 8.250 nan 0.000 0.513 45 E N 0.918 121.115 120.200 -0.005 0.000 2.342 45 E HA 0.102 4.453 4.350 0.001 0.000 0.257 45 E C -0.432 176.169 176.600 0.003 0.000 1.150 45 E CA -0.284 56.115 56.400 -0.001 0.000 0.926 45 E CB 0.830 30.530 29.700 0.000 0.000 1.074 45 E HN -0.140 nan 8.360 nan 0.000 0.449 46 T N 3.076 117.630 114.554 0.000 0.000 2.794 46 T HA 0.203 4.554 4.350 0.001 0.000 0.296 46 T C -2.179 172.526 174.700 0.009 0.000 0.949 46 T CA -1.267 60.832 62.100 -0.002 0.000 1.101 46 T CB 0.570 69.430 68.868 -0.013 0.000 0.905 46 T HN 0.211 nan 8.240 nan 0.000 0.516 47 P HA 0.128 nan 4.420 nan 0.000 0.268 47 P C -0.209 177.108 177.300 0.030 0.000 1.208 47 P CA -0.305 62.825 63.100 0.050 0.000 0.777 47 P CB 0.465 32.202 31.700 0.062 0.000 0.875 48 K N 1.074 121.513 120.400 0.065 0.000 2.368 48 K HA 0.300 4.620 4.320 0.001 0.000 0.282 48 K C 0.341 176.888 176.600 -0.089 0.000 1.035 48 K CA 0.036 56.303 56.287 -0.033 0.000 0.973 48 K CB 0.487 33.018 32.500 0.051 0.000 0.957 48 K HN 0.316 nan 8.250 nan 0.000 0.474 49 S N 2.841 118.366 115.700 -0.291 0.000 2.501 49 S HA 0.667 5.138 4.470 0.001 0.000 0.301 49 S C -1.289 172.970 174.600 -0.569 0.000 1.096 49 S CA -0.737 57.312 58.200 -0.251 0.000 1.063 49 S CB 0.350 63.451 63.200 -0.164 0.000 1.042 49 S HN 0.378 nan 8.310 nan 0.000 0.494 50 F N 1.501 121.383 119.950 -0.114 0.000 2.578 50 F HA 0.507 5.035 4.527 0.001 0.000 0.311 50 F C 0.240 175.733 175.800 -0.511 0.000 1.094 50 F CA -0.629 57.179 58.000 -0.320 0.000 0.923 50 F CB 2.428 41.280 39.000 -0.247 0.000 1.230 50 F HN 0.392 nan 8.300 nan 0.000 0.450 51 S N 2.525 117.900 115.700 -0.541 0.000 2.482 51 S HA 0.816 5.287 4.470 0.001 0.000 0.303 51 S C -1.238 172.915 174.600 -0.744 0.000 1.091 51 S CA -0.515 57.404 58.200 -0.467 0.000 1.057 51 S CB 1.025 64.076 63.200 -0.250 0.000 1.031 51 S HN 0.377 nan 8.310 nan 0.000 0.485 52 F N 0.317 120.262 119.950 -0.008 0.000 2.706 52 F HA 0.431 4.959 4.527 0.001 0.000 0.328 52 F C 1.300 177.030 175.800 -0.117 0.000 1.123 52 F CA -1.098 56.883 58.000 -0.032 0.000 0.978 52 F CB 0.616 39.613 39.000 -0.005 0.000 1.404 52 F HN 0.392 nan 8.300 nan 0.000 0.497 53 D N -0.493 119.960 120.400 0.089 0.000 2.178 53 D HA -0.109 4.532 4.640 0.001 0.000 0.202 53 D C -0.635 175.299 176.300 -0.610 0.000 0.974 53 D CA 2.027 55.891 54.000 -0.227 0.000 0.841 53 D CB 0.092 40.833 40.800 -0.098 0.000 0.953 53 D HN 0.267 nan 8.370 nan 0.000 0.478 54 Y N -1.047 119.222 120.300 -0.051 0.000 2.513 54 Y HA 0.296 4.847 4.550 0.001 0.000 0.340 54 Y C -0.512 175.209 175.900 -0.299 0.000 1.055 54 Y CA -0.805 57.111 58.100 -0.307 0.000 1.020 54 Y CB 2.248 40.313 38.460 -0.657 0.000 1.301 54 Y HN -0.422 nan 8.280 nan 0.000 0.453 55 S N 2.445 118.057 115.700 -0.146 0.000 2.718 55 S HA 0.418 4.889 4.470 0.001 0.000 0.294 55 S C -1.612 172.972 174.600 -0.026 0.000 1.157 55 S CA -0.627 57.571 58.200 -0.004 0.000 1.121 55 S CB -0.085 63.202 63.200 0.146 0.000 1.015 55 S HN 0.405 nan 8.310 nan 0.000 0.479 56 Y N 2.164 122.560 120.300 0.159 0.000 2.383 56 Y HA 0.223 4.774 4.550 0.002 0.000 0.344 56 Y C 0.103 176.086 175.900 0.138 0.000 0.986 56 Y CA -0.977 57.192 58.100 0.115 0.000 1.175 56 Y CB 0.547 39.020 38.460 0.021 0.000 1.152 56 Y HN 0.685 nan 8.280 nan 0.000 0.511 57 W N 5.083 126.453 121.300 0.116 0.000 2.360 57 W HA 0.281 4.940 4.660 -0.003 0.000 0.344 57 W C -0.757 175.719 176.519 -0.072 0.000 1.025 57 W CA -0.226 57.147 57.345 0.047 0.000 1.480 57 W CB 0.900 30.399 29.460 0.065 0.000 1.350 57 W HN 0.446 nan 8.180 nan 0.000 0.382 58 S N 3.521 118.945 115.700 -0.461 0.000 2.711 58 S HA -0.059 4.412 4.470 0.001 0.000 0.247 58 S C 0.625 174.980 174.600 -0.409 0.000 1.079 58 S CA -0.291 57.520 58.200 -0.650 0.000 1.050 58 S CB -0.245 62.622 63.200 -0.556 0.000 0.885 58 S HN 0.632 nan 8.310 nan 0.000 0.498 59 H N 2.068 120.576 119.070 -0.937 0.000 2.502 59 H HA 0.037 4.595 4.556 0.003 0.000 0.283 59 H C 1.785 176.843 175.328 -0.449 0.000 1.015 59 H CA 1.847 57.386 56.048 -0.848 0.000 1.298 59 H CB 0.206 29.083 29.762 -1.474 0.000 1.411 59 H HN 0.476 nan 8.280 nan 0.000 0.556 60 T N -2.534 111.837 114.554 -0.306 0.000 2.507 60 T HA 0.385 4.736 4.350 0.001 0.000 0.180 60 T C 0.587 175.179 174.700 -0.180 0.000 0.681 60 T CA 0.127 62.119 62.100 -0.181 0.000 1.959 60 T CB -0.042 68.842 68.868 0.028 0.000 2.896 60 T HN 0.301 nan 8.240 nan 0.000 0.391 61 S N 0.059 115.579 115.700 -0.300 0.000 2.615 61 S HA 0.496 4.966 4.470 0.001 0.000 0.269 61 S C -2.800 171.223 174.600 -0.961 0.000 1.161 61 S CA -1.108 56.642 58.200 -0.751 0.000 0.817 61 S CB 1.133 64.110 63.200 -0.373 0.000 1.131 61 S HN 0.211 nan 8.310 nan 0.000 0.467 62 P HA 0.011 nan 4.420 nan 0.000 0.223 62 P C 0.746 177.937 177.300 -0.182 0.000 1.144 62 P CA 1.063 63.880 63.100 -0.471 0.000 0.783 62 P CB 0.029 31.560 31.700 -0.282 0.000 0.771 63 E N -0.844 119.250 120.200 -0.176 0.000 2.274 63 E HA -0.071 4.280 4.350 0.001 0.000 0.194 63 E C 0.765 177.354 176.600 -0.017 0.000 0.996 63 E CA 0.594 56.950 56.400 -0.074 0.000 0.840 63 E CB -0.738 28.920 29.700 -0.070 0.000 0.772 63 E HN 0.266 nan 8.360 nan 0.000 0.491 64 D N -0.444 119.954 120.400 -0.003 0.000 2.345 64 D HA 0.042 4.683 4.640 0.001 0.000 0.247 64 D C 1.231 177.607 176.300 0.128 0.000 1.108 64 D CA -0.046 54.007 54.000 0.088 0.000 0.894 64 D CB 0.870 41.766 40.800 0.160 0.000 1.203 64 D HN -0.020 nan 8.370 nan 0.000 0.430 65 I N 2.131 122.775 120.570 0.123 0.000 2.439 65 I HA -0.206 3.965 4.170 0.001 0.000 0.251 65 I C 0.983 177.202 176.117 0.169 0.000 1.139 65 I CA 0.580 61.953 61.300 0.121 0.000 1.438 65 I CB -0.119 37.936 38.000 0.091 0.000 1.085 65 I HN 0.246 nan 8.210 nan 0.000 0.427 66 N N 0.759 119.587 118.700 0.213 0.000 3.105 66 N HA 0.089 4.830 4.740 0.001 0.000 0.256 66 N C -1.361 174.407 175.510 0.429 0.000 1.174 66 N CA -0.227 52.987 53.050 0.273 0.000 1.030 66 N CB -0.026 38.595 38.487 0.224 0.000 1.305 66 N HN 0.142 nan 8.380 nan 0.000 0.509 67 Y N 1.343 121.768 120.300 0.207 0.000 2.396 67 Y HA 0.579 5.133 4.550 0.007 0.000 0.332 67 Y C -1.102 174.874 175.900 0.126 0.000 1.034 67 Y CA -1.180 57.011 58.100 0.151 0.000 1.057 67 Y CB 1.336 39.831 38.460 0.060 0.000 1.220 67 Y HN 0.355 nan 8.280 nan 0.000 0.440 68 A N 5.008 127.571 122.820 -0.428 0.000 2.410 68 A HA 0.464 4.785 4.320 0.001 0.000 0.292 68 A C 0.198 177.475 177.584 -0.512 0.000 1.232 68 A CA 0.198 52.056 52.037 -0.298 0.000 0.893 68 A CB -0.754 18.172 19.000 -0.124 0.000 1.131 68 A HN 0.846 nan 8.150 nan 0.000 0.530 69 S N 2.623 118.248 115.700 -0.125 0.000 2.624 69 S HA 0.169 4.640 4.470 0.001 0.000 0.263 69 S C 0.920 175.492 174.600 -0.046 0.000 1.287 69 S CA -0.479 57.765 58.200 0.072 0.000 0.990 69 S CB 0.591 63.889 63.200 0.164 0.000 0.950 69 S HN 0.658 nan 8.310 nan 0.000 0.561 70 Q N 0.520 120.337 119.800 0.029 0.000 2.135 70 Q HA -0.141 4.200 4.340 0.001 0.000 0.204 70 Q C 1.942 177.914 176.000 -0.047 0.000 0.981 70 Q CA 1.717 57.492 55.803 -0.047 0.000 0.856 70 Q CB -0.593 28.104 28.738 -0.068 0.000 0.902 70 Q HN 0.799 nan 8.270 nan 0.000 0.425 71 K N 1.259 121.653 120.400 -0.010 0.000 2.057 71 K HA -0.175 4.146 4.320 0.001 0.000 0.207 71 K C 2.001 178.610 176.600 0.015 0.000 1.049 71 K CA 1.567 57.868 56.287 0.023 0.000 0.931 71 K CB -0.232 32.283 32.500 0.024 0.000 0.714 71 K HN 0.204 nan 8.250 nan 0.000 0.440 72 Q N -0.242 119.534 119.800 -0.039 0.000 2.050 72 Q HA -0.127 4.214 4.340 0.001 0.000 0.202 72 Q C 1.819 177.703 176.000 -0.194 0.000 0.980 72 Q CA 1.802 57.562 55.803 -0.072 0.000 0.840 72 Q CB 0.044 28.749 28.738 -0.056 0.000 0.898 72 Q HN 0.179 nan 8.270 nan 0.000 0.424 73 V N 0.416 120.113 119.914 -0.362 0.000 2.295 73 V HA -0.268 3.853 4.120 0.001 0.000 0.246 73 V C 2.068 178.023 176.094 -0.232 0.000 1.049 73 V CA 2.067 64.054 62.300 -0.521 0.000 1.024 73 V CB -0.899 30.587 31.823 -0.563 0.000 0.648 73 V HN 0.502 nan 8.190 nan 0.000 0.447 74 Y N 1.489 121.667 120.300 -0.204 0.000 2.145 74 Y HA -0.222 4.328 4.550 0.000 0.000 0.286 74 Y C 2.692 178.527 175.900 -0.109 0.000 1.145 74 Y CA 1.742 59.758 58.100 -0.140 0.000 1.148 74 Y CB -0.324 38.063 38.460 -0.122 0.000 0.981 74 Y HN 0.087 nan 8.280 nan 0.000 0.507 75 R N 0.056 120.415 120.500 -0.235 0.000 2.152 75 R HA -0.143 4.198 4.340 0.001 0.000 0.232 75 R C 1.524 177.673 176.300 -0.251 0.000 1.117 75 R CA 1.342 57.282 56.100 -0.266 0.000 0.981 75 R CB -0.211 30.050 30.300 -0.064 0.000 0.870 75 R HN 0.450 nan 8.270 nan 0.000 0.451 76 D N 0.159 120.415 120.400 -0.241 0.000 2.149 76 D HA -0.045 4.595 4.640 0.001 0.000 0.206 76 D C 1.769 177.914 176.300 -0.259 0.000 0.967 76 D CA 0.838 54.685 54.000 -0.255 0.000 0.848 76 D CB 0.185 40.684 40.800 -0.502 0.000 0.998 76 D HN 0.162 nan 8.370 nan 0.000 0.474 77 I N 0.015 120.420 120.570 -0.276 0.000 2.899 77 I HA 0.070 4.241 4.170 0.001 0.000 0.257 77 I C 2.099 178.096 176.117 -0.199 0.000 1.115 77 I CA 0.721 61.918 61.300 -0.171 0.000 1.451 77 I CB -0.088 37.855 38.000 -0.094 0.000 1.251 77 I HN -0.070 nan 8.210 nan 0.000 0.456 78 G N 0.441 109.043 108.800 -0.329 0.000 2.421 78 G HA2 -0.301 3.659 3.960 0.001 0.000 0.216 78 G HA3 -0.301 3.659 3.960 0.001 0.000 0.216 78 G C 1.469 176.065 174.900 -0.507 0.000 1.171 78 G CA 0.940 45.819 45.100 -0.369 0.000 0.775 78 G HN 0.487 nan 8.290 nan 0.000 0.543 79 E N 0.584 120.263 120.200 -0.869 0.000 2.058 79 E HA -0.205 4.146 4.350 0.001 0.000 0.194 79 E C 2.490 178.986 176.600 -0.174 0.000 0.997 79 E CA 1.539 57.646 56.400 -0.488 0.000 0.801 79 E CB -0.133 29.307 29.700 -0.432 0.000 0.746 79 E HN 0.783 nan 8.360 nan 0.000 0.450 80 E N -0.328 119.792 120.200 -0.134 0.000 2.150 80 E HA -0.197 4.154 4.350 0.001 0.000 0.193 80 E C 1.964 178.592 176.600 0.047 0.000 0.985 80 E CA 0.897 57.285 56.400 -0.019 0.000 0.814 80 E CB -0.084 29.614 29.700 -0.002 0.000 0.752 80 E HN 0.192 nan 8.360 nan 0.000 0.466 81 M N 0.532 120.145 119.600 0.021 0.000 2.175 81 M HA -0.018 4.462 4.480 0.001 0.000 0.264 81 M C 2.301 178.692 176.300 0.153 0.000 1.063 81 M CA 0.831 56.185 55.300 0.090 0.000 1.119 81 M CB -0.775 31.856 32.600 0.052 0.000 1.377 81 M HN 0.283 nan 8.290 nan 0.000 0.415 82 L N 0.697 121.988 121.223 0.113 0.000 2.046 82 L HA -0.198 4.143 4.340 0.001 0.000 0.208 82 L C 2.481 179.518 176.870 0.279 0.000 1.077 82 L CA 1.924 56.871 54.840 0.178 0.000 0.747 82 L CB -0.921 41.230 42.059 0.153 0.000 0.896 82 L HN 0.282 nan 8.230 nan 0.000 0.432 83 Q N -0.985 118.925 119.800 0.183 0.000 2.096 83 Q HA -0.297 4.043 4.340 0.001 0.000 0.204 83 Q C 2.295 178.456 176.000 0.269 0.000 0.982 83 Q CA 2.191 58.104 55.803 0.183 0.000 0.850 83 Q CB -0.493 28.302 28.738 0.095 0.000 0.901 83 Q HN 0.727 nan 8.270 nan 0.000 0.422 84 H N -0.666 118.506 119.070 0.171 0.000 2.387 84 H HA 0.063 4.620 4.556 0.001 0.000 0.299 84 H C 1.588 177.046 175.328 0.216 0.000 1.090 84 H CA 1.782 57.950 56.048 0.199 0.000 1.332 84 H CB -0.194 29.671 29.762 0.173 0.000 1.386 84 H HN 0.354 nan 8.280 nan 0.000 0.516 85 A N -0.418 122.543 122.820 0.235 0.000 1.930 85 A HA -0.103 4.218 4.320 0.001 0.000 0.217 85 A C 2.040 179.703 177.584 0.131 0.000 1.175 85 A CA 1.228 53.357 52.037 0.154 0.000 0.627 85 A CB -0.979 18.114 19.000 0.154 0.000 0.815 85 A HN 0.456 nan 8.150 nan 0.000 0.443 86 F N 0.271 120.302 119.950 0.136 0.000 2.365 86 F HA -0.053 4.475 4.527 0.002 0.000 0.300 86 F C 2.205 178.010 175.800 0.009 0.000 1.090 86 F CA 1.250 59.348 58.000 0.163 0.000 1.408 86 F CB 0.181 39.264 39.000 0.139 0.000 1.060 86 F HN 0.201 nan 8.300 nan 0.000 0.534 87 E N -0.415 119.832 120.200 0.078 0.000 2.481 87 E HA 0.089 4.439 4.350 0.001 0.000 0.195 87 E C 1.859 178.219 176.600 -0.400 0.000 1.047 87 E CA 0.798 57.143 56.400 -0.093 0.000 0.867 87 E CB -0.102 29.574 29.700 -0.039 0.000 0.858 87 E HN 0.401 nan 8.360 nan 0.000 0.513 88 G N 0.431 108.992 108.800 -0.399 0.000 2.163 88 G HA2 -0.245 3.716 3.960 0.001 0.000 0.213 88 G HA3 -0.245 3.716 3.960 0.001 0.000 0.213 88 G C -0.128 174.380 174.900 -0.654 0.000 0.991 88 G CA -0.087 44.689 45.100 -0.540 0.000 0.653 88 G HN 0.232 nan 8.290 nan 0.000 0.518 89 Y N 0.332 120.510 120.300 -0.203 0.000 2.528 89 Y HA 0.544 5.095 4.550 0.001 0.000 0.335 89 Y C 0.921 176.841 175.900 0.033 0.000 1.093 89 Y CA -1.043 56.981 58.100 -0.126 0.000 1.134 89 Y CB 1.090 39.401 38.460 -0.247 0.000 1.253 89 Y HN 0.126 nan 8.280 nan 0.000 0.478 90 N N 0.582 119.456 118.700 0.291 0.000 2.503 90 N HA 0.475 5.216 4.740 0.001 0.000 0.267 90 N C -1.316 174.351 175.510 0.262 0.000 1.214 90 N CA -0.496 52.681 53.050 0.211 0.000 0.959 90 N CB 1.240 39.815 38.487 0.146 0.000 1.142 90 N HN 0.362 nan 8.380 nan 0.000 0.455 91 V N -1.872 118.149 119.914 0.178 0.000 3.114 91 V HA 0.751 4.872 4.120 0.001 0.000 0.308 91 V C -0.907 175.221 176.094 0.057 0.000 1.168 91 V CA -0.870 61.516 62.300 0.143 0.000 1.015 91 V CB 1.393 33.314 31.823 0.163 0.000 1.050 91 V HN 0.844 nan 8.190 nan 0.000 0.433 92 C N 3.555 122.866 119.300 0.018 0.000 2.880 92 C HA 0.824 5.285 4.460 0.001 0.000 0.320 92 C C -1.030 173.878 174.990 -0.137 0.000 1.176 92 C CA -0.269 58.677 59.018 -0.120 0.000 1.390 92 C CB 0.577 28.230 27.740 -0.144 0.000 1.846 92 C HN 0.975 nan 8.230 nan 0.000 0.478 93 I N 4.868 125.282 120.570 -0.260 0.000 2.499 93 I HA 0.493 4.664 4.170 0.001 0.000 0.288 93 I C -1.062 174.913 176.117 -0.237 0.000 1.048 93 I CA -0.165 61.063 61.300 -0.120 0.000 1.062 93 I CB 1.485 39.469 38.000 -0.026 0.000 1.238 93 I HN 0.461 nan 8.210 nan 0.000 0.426 94 F N 4.120 124.129 119.950 0.098 0.000 2.508 94 F HA 0.728 5.256 4.527 0.001 0.000 0.325 94 F C 0.386 176.259 175.800 0.122 0.000 1.090 94 F CA -0.748 57.322 58.000 0.117 0.000 0.945 94 F CB 1.977 41.061 39.000 0.139 0.000 1.156 94 F HN 0.393 nan 8.300 nan 0.000 0.463 95 A N 3.185 126.196 122.820 0.317 0.000 2.287 95 A HA 0.640 4.960 4.320 0.001 0.000 0.317 95 A C -1.929 175.804 177.584 0.249 0.000 1.220 95 A CA -0.525 51.647 52.037 0.225 0.000 0.835 95 A CB 0.368 19.454 19.000 0.142 0.000 1.180 95 A HN 0.731 nan 8.150 nan 0.000 0.500 96 Y N 1.736 122.080 120.300 0.073 0.000 2.499 96 Y HA 0.687 5.237 4.550 0.001 0.000 0.347 96 Y C 0.260 176.129 175.900 -0.052 0.000 0.987 96 Y CA 0.289 58.382 58.100 -0.011 0.000 1.044 96 Y CB 2.089 40.509 38.460 -0.066 0.000 1.245 96 Y HN 1.492 nan 8.280 nan 0.000 0.461 97 G N 3.669 112.072 108.800 -0.661 0.000 2.359 97 G HA2 0.064 4.024 3.960 0.001 0.000 0.314 97 G HA3 0.064 4.024 3.960 0.001 0.000 0.314 97 G C -1.813 172.889 174.900 -0.331 0.000 1.364 97 G CA -0.913 43.969 45.100 -0.363 0.000 0.978 97 G HN 0.839 nan 8.290 nan 0.000 0.615 98 Q N -0.101 119.585 119.800 -0.190 0.000 2.395 98 Q HA 0.385 4.725 4.340 0.001 0.000 0.271 98 Q C 0.365 176.309 176.000 -0.093 0.000 1.026 98 Q CA 0.456 56.180 55.803 -0.132 0.000 0.900 98 Q CB 0.274 28.969 28.738 -0.072 0.000 1.266 98 Q HN 0.552 nan 8.270 nan 0.000 0.430 99 T N 2.826 117.335 114.554 -0.076 0.000 2.908 99 T HA 0.260 4.611 4.350 0.001 0.000 0.301 99 T C 0.922 175.606 174.700 -0.026 0.000 1.019 99 T CA 0.968 63.040 62.100 -0.047 0.000 1.152 99 T CB 0.179 69.025 68.868 -0.038 0.000 0.966 99 T HN 0.947 nan 8.240 nan 0.000 0.540 100 G N 2.122 110.913 108.800 -0.015 0.000 2.175 100 G HA2 -0.239 3.722 3.960 0.001 0.000 0.244 100 G HA3 -0.239 3.722 3.960 0.001 0.000 0.244 100 G C 1.067 175.964 174.900 -0.004 0.000 0.982 100 G CA 0.242 45.339 45.100 -0.004 0.000 0.641 100 G HN 1.012 nan 8.290 nan 0.000 0.527 101 A N -0.260 122.554 122.820 -0.012 0.000 2.016 101 A HA 0.537 4.858 4.320 0.001 0.000 0.217 101 A C 2.404 179.987 177.584 -0.002 0.000 1.162 101 A CA 2.344 54.374 52.037 -0.010 0.000 0.662 101 A CB -0.255 18.732 19.000 -0.021 0.000 0.812 101 A HN 2.433 nan 8.150 nan 0.000 0.450 102 G N -1.277 107.534 108.800 0.018 0.000 2.161 102 G HA2 -0.117 3.844 3.960 0.001 0.000 0.140 102 G HA3 -0.117 3.844 3.960 0.001 0.000 0.140 102 G C 0.689 175.648 174.900 0.098 0.000 1.040 102 G CA 0.372 45.508 45.100 0.060 0.000 0.735 102 G HN 0.363 nan 8.290 nan 0.000 0.496 103 K N 0.563 121.003 120.400 0.066 0.000 2.002 103 K HA -0.004 4.317 4.320 0.001 0.000 0.209 103 K C 2.570 179.217 176.600 0.078 0.000 1.048 103 K CA 1.708 58.037 56.287 0.071 0.000 0.930 103 K CB -0.219 32.311 32.500 0.050 0.000 0.714 103 K HN 0.244 nan 8.250 nan 0.000 0.438 104 S N 0.458 116.205 115.700 0.078 0.000 2.368 104 S HA -0.165 4.306 4.470 0.001 0.000 0.224 104 S C 1.779 176.413 174.600 0.057 0.000 1.029 104 S CA 1.034 59.273 58.200 0.065 0.000 0.988 104 S CB -0.379 62.860 63.200 0.065 0.000 0.838 104 S HN 0.310 nan 8.310 nan 0.000 0.462 105 Y N 2.591 122.888 120.300 -0.005 0.000 2.165 105 Y HA -0.215 4.334 4.550 -0.001 0.000 0.286 105 Y C 2.572 178.459 175.900 -0.023 0.000 1.155 105 Y CA 1.854 59.946 58.100 -0.013 0.000 1.164 105 Y CB -0.819 37.635 38.460 -0.010 0.000 0.978 105 Y HN 0.176 nan 8.280 nan 0.000 0.513 106 T N 0.480 115.079 114.554 0.076 0.000 2.777 106 T HA -0.148 4.203 4.350 0.001 0.000 0.266 106 T C 1.826 176.480 174.700 -0.077 0.000 1.040 106 T CA 1.633 63.730 62.100 -0.006 0.000 1.141 106 T CB -0.132 68.771 68.868 0.058 0.000 0.868 106 T HN 0.237 nan 8.240 nan 0.000 0.444 107 M N -0.012 119.558 119.600 -0.050 0.000 2.160 107 M HA 0.223 4.704 4.480 0.001 0.000 0.264 107 M C 2.053 178.268 176.300 -0.143 0.000 1.073 107 M CA 1.321 56.578 55.300 -0.071 0.000 1.142 107 M CB -0.714 31.874 32.600 -0.021 0.000 1.358 107 M HN 0.204 nan 8.290 nan 0.000 0.422 108 M N -1.056 118.459 119.600 -0.141 0.000 2.691 108 M HA 0.253 4.734 4.480 0.001 0.000 0.261 108 M C 1.274 177.439 176.300 -0.225 0.000 1.227 108 M CA 0.988 56.183 55.300 -0.175 0.000 1.197 108 M CB -0.540 31.998 32.600 -0.104 0.000 1.294 108 M HN 0.412 nan 8.290 nan 0.000 0.508 109 G N 1.800 110.422 108.800 -0.297 0.000 2.539 109 G HA2 -0.267 3.693 3.960 0.001 0.000 0.256 109 G HA3 -0.267 3.693 3.960 0.001 0.000 0.256 109 G C -0.097 174.642 174.900 -0.268 0.000 1.233 109 G CA 0.106 44.893 45.100 -0.521 0.000 0.936 109 G HN 0.387 nan 8.290 nan 0.000 0.571 110 K N -1.294 118.969 120.400 -0.228 0.000 2.126 110 K HA 0.606 4.927 4.320 0.001 0.000 0.245 110 K C 1.156 177.712 176.600 -0.074 0.000 1.068 110 K CA -0.606 55.633 56.287 -0.081 0.000 0.877 110 K CB 1.230 33.737 32.500 0.011 0.000 1.406 110 K HN 0.452 nan 8.250 nan 0.000 0.490 111 Q N 0.869 120.647 119.800 -0.036 0.000 2.514 111 Q HA 0.028 4.368 4.340 0.001 0.000 0.208 111 Q C -0.512 175.476 176.000 -0.021 0.000 0.938 111 Q CA 0.525 56.309 55.803 -0.032 0.000 0.892 111 Q CB 0.176 28.899 28.738 -0.025 0.000 1.050 111 Q HN 0.461 nan 8.270 nan 0.000 0.595 112 E N 1.131 121.326 120.200 -0.009 0.000 2.436 112 E HA 0.292 4.643 4.350 0.001 0.000 0.262 112 E C 0.222 176.820 176.600 -0.004 0.000 1.063 112 E CA 0.565 56.961 56.400 -0.006 0.000 0.944 112 E CB -0.052 29.647 29.700 -0.002 0.000 0.950 112 E HN 0.234 nan 8.360 nan 0.000 0.444 113 K N 1.462 121.858 120.400 -0.007 0.000 2.960 113 K HA -0.305 4.016 4.320 0.001 0.000 0.259 113 K C 0.340 176.935 176.600 -0.008 0.000 1.025 113 K CA 1.480 57.763 56.287 -0.007 0.000 0.756 113 K CB -2.735 29.763 32.500 -0.004 0.000 1.221 113 K HN 0.959 nan 8.250 nan 0.000 0.483 114 D N -0.722 119.667 120.400 -0.018 0.000 2.971 114 D HA -0.190 4.451 4.640 0.001 0.000 0.212 114 D C 0.529 176.806 176.300 -0.038 0.000 1.243 114 D CA 1.702 55.682 54.000 -0.033 0.000 0.781 114 D CB -0.565 40.213 40.800 -0.037 0.000 0.894 114 D HN 0.861 nan 8.370 nan 0.000 0.392 115 Q N 1.112 120.884 119.800 -0.046 0.000 2.211 115 Q HA 0.102 4.443 4.340 0.001 0.000 0.231 115 Q C 0.102 175.976 176.000 -0.209 0.000 0.865 115 Q CA -0.240 55.521 55.803 -0.069 0.000 0.997 115 Q CB 0.554 29.306 28.738 0.025 0.000 1.101 115 Q HN 0.565 nan 8.270 nan 0.000 0.468 116 Q N 0.494 120.195 119.800 -0.165 0.000 2.330 116 Q HA 0.126 4.467 4.340 0.001 0.000 0.279 116 Q C 0.608 176.459 176.000 -0.248 0.000 1.024 116 Q CA 0.184 55.869 55.803 -0.196 0.000 0.900 116 Q CB 0.699 29.348 28.738 -0.149 0.000 1.221 116 Q HN 0.340 nan 8.270 nan 0.000 0.396 117 G N 1.544 110.178 108.800 -0.277 0.000 2.494 117 G HA2 0.186 4.147 3.960 0.001 0.000 0.270 117 G HA3 0.186 4.147 3.960 0.001 0.000 0.270 117 G C 0.893 175.670 174.900 -0.204 0.000 1.423 117 G CA -0.588 44.357 45.100 -0.258 0.000 1.055 117 G HN 0.694 nan 8.290 nan 0.000 0.536 118 I N -0.202 120.288 120.570 -0.134 0.000 2.163 118 I HA -0.198 3.973 4.170 0.001 0.000 0.243 118 I C 2.653 178.693 176.117 -0.127 0.000 1.085 118 I CA 1.152 62.423 61.300 -0.049 0.000 1.347 118 I CB -0.274 37.736 38.000 0.017 0.000 1.044 118 I HN 0.363 nan 8.210 nan 0.000 0.408 119 I N 1.043 121.492 120.570 -0.201 0.000 2.113 119 I HA -0.190 3.981 4.170 0.001 0.000 0.238 119 I C -0.242 175.698 176.117 -0.294 0.000 1.070 119 I CA 1.518 62.633 61.300 -0.309 0.000 1.332 119 I CB -2.022 35.652 38.000 -0.542 0.000 1.044 119 I HN 0.181 nan 8.210 nan 0.000 0.402 120 P HA -0.180 nan 4.420 nan 0.000 0.217 120 P C 1.455 178.641 177.300 -0.190 0.000 1.150 120 P CA 1.581 64.599 63.100 -0.137 0.000 0.832 120 P CB -0.108 31.529 31.700 -0.105 0.000 0.787 121 Q N -0.483 119.097 119.800 -0.367 0.000 2.084 121 Q HA -0.106 4.235 4.340 0.001 0.000 0.202 121 Q C 2.432 177.982 176.000 -0.749 0.000 0.978 121 Q CA 0.921 56.325 55.803 -0.665 0.000 0.844 121 Q CB -0.599 27.532 28.738 -1.012 0.000 0.898 121 Q HN 0.236 nan 8.270 nan 0.000 0.426 122 L N -0.085 120.846 121.223 -0.486 0.000 2.056 122 L HA -0.198 4.142 4.340 0.001 0.000 0.207 122 L C 2.210 179.040 176.870 -0.067 0.000 1.078 122 L CA 1.118 55.897 54.840 -0.101 0.000 0.749 122 L CB -0.178 41.944 42.059 0.105 0.000 0.901 122 L HN 0.315 nan 8.230 nan 0.000 0.433 123 C N -0.096 119.182 119.300 -0.037 0.000 2.429 123 C HA -0.170 4.291 4.460 0.001 0.000 0.277 123 C C 2.645 177.729 174.990 0.157 0.000 1.262 123 C CA 1.203 60.304 59.018 0.138 0.000 1.733 123 C CB -0.807 27.097 27.740 0.274 0.000 2.010 123 C HN 0.629 nan 8.230 nan 0.000 0.483 124 E N 0.736 120.835 120.200 -0.168 0.000 2.077 124 E HA -0.249 4.102 4.350 0.001 0.000 0.193 124 E C 1.712 178.168 176.600 -0.240 0.000 0.989 124 E CA 1.410 57.471 56.400 -0.565 0.000 0.800 124 E CB -0.196 28.936 29.700 -0.945 0.000 0.746 124 E HN 0.495 nan 8.360 nan 0.000 0.452 125 D N 0.206 120.491 120.400 -0.191 0.000 2.117 125 D HA -0.169 4.472 4.640 0.001 0.000 0.197 125 D C 2.093 178.359 176.300 -0.056 0.000 0.987 125 D CA 0.675 54.620 54.000 -0.091 0.000 0.829 125 D CB -0.184 40.627 40.800 0.017 0.000 0.961 125 D HN 0.225 nan 8.370 nan 0.000 0.460 126 L N -0.245 120.939 121.223 -0.063 0.000 1.989 126 L HA -0.149 4.192 4.340 0.001 0.000 0.211 126 L C 2.208 178.941 176.870 -0.227 0.000 1.071 126 L CA 1.730 56.468 54.840 -0.169 0.000 0.749 126 L CB -1.025 40.806 42.059 -0.381 0.000 0.890 126 L HN -0.036 nan 8.230 nan 0.000 0.431 127 F N -0.854 119.052 119.950 -0.074 0.000 2.234 127 F HA -0.131 4.396 4.527 0.001 0.000 0.299 127 F C 2.920 178.694 175.800 -0.043 0.000 1.087 127 F CA 1.506 59.484 58.000 -0.037 0.000 1.340 127 F CB -0.888 38.130 39.000 0.030 0.000 1.031 127 F HN 0.201 nan 8.300 nan 0.000 0.500 128 S N 0.050 115.798 115.700 0.080 0.000 2.382 128 S HA -0.156 4.315 4.470 0.001 0.000 0.228 128 S C 2.254 176.847 174.600 -0.012 0.000 1.027 128 S CA 1.180 59.389 58.200 0.015 0.000 0.991 128 S CB -0.112 63.060 63.200 -0.047 0.000 0.823 128 S HN 0.317 nan 8.310 nan 0.000 0.469 129 R N 0.140 120.608 120.500 -0.053 0.000 2.090 129 R HA 0.110 4.450 4.340 0.001 0.000 0.228 129 R C 2.283 178.555 176.300 -0.046 0.000 1.110 129 R CA 1.454 57.492 56.100 -0.103 0.000 0.973 129 R CB -0.410 29.725 30.300 -0.275 0.000 0.869 129 R HN 0.456 nan 8.270 nan 0.000 0.440 130 I N 1.277 121.815 120.570 -0.052 0.000 2.163 130 I HA -0.272 3.899 4.170 0.001 0.000 0.240 130 I C 1.875 178.030 176.117 0.063 0.000 1.081 130 I CA 1.141 62.371 61.300 -0.117 0.000 1.353 130 I CB -0.358 37.511 38.000 -0.219 0.000 1.054 130 I HN 0.170 nan 8.210 nan 0.000 0.407 131 N N 0.707 119.466 118.700 0.098 0.000 2.223 131 N HA -0.175 4.566 4.740 0.001 0.000 0.185 131 N C 1.150 176.712 175.510 0.088 0.000 1.016 131 N CA 1.266 54.386 53.050 0.117 0.000 0.863 131 N CB -0.335 38.223 38.487 0.119 0.000 0.983 131 N HN 0.336 nan 8.380 nan 0.000 0.429 132 D N 0.418 120.854 120.400 0.060 0.000 2.363 132 D HA -0.014 4.627 4.640 0.001 0.000 0.226 132 D C -0.027 176.312 176.300 0.064 0.000 1.020 132 D CA 0.376 54.403 54.000 0.045 0.000 0.892 132 D CB -0.211 40.598 40.800 0.015 0.000 0.900 132 D HN 0.028 nan 8.370 nan 0.000 0.531 133 T N 0.316 114.933 114.554 0.105 0.000 2.831 133 T HA 0.001 4.351 4.350 0.001 0.000 0.291 133 T C 0.736 175.507 174.700 0.117 0.000 0.981 133 T CA 0.696 62.886 62.100 0.150 0.000 1.174 133 T CB 0.583 69.626 68.868 0.291 0.000 0.929 133 T HN -0.146 nan 8.240 nan 0.000 0.532 134 T N 4.681 119.289 114.554 0.090 0.000 3.327 134 T HA 0.314 4.664 4.350 0.001 0.000 0.244 134 T C -0.370 174.367 174.700 0.061 0.000 1.074 134 T CA -0.725 61.415 62.100 0.067 0.000 1.156 134 T CB -0.629 68.267 68.868 0.048 0.000 1.087 134 T HN 0.558 nan 8.240 nan 0.000 0.575 135 N N 0.833 119.577 118.700 0.072 0.000 2.558 135 N HA 0.223 4.963 4.740 0.001 0.000 0.285 135 N C 0.310 175.850 175.510 0.049 0.000 1.112 135 N CA -0.463 52.622 53.050 0.058 0.000 0.857 135 N CB 1.490 40.015 38.487 0.062 0.000 1.376 135 N HN 0.031 nan 8.380 nan 0.000 0.526 136 D N 1.851 122.274 120.400 0.040 0.000 2.351 136 D HA -0.072 4.569 4.640 0.001 0.000 0.216 136 D C 0.163 176.474 176.300 0.019 0.000 0.968 136 D CA 0.658 54.672 54.000 0.024 0.000 0.899 136 D CB 0.420 41.232 40.800 0.020 0.000 0.907 136 D HN 0.510 nan 8.370 nan 0.000 0.514 137 N N -0.296 118.432 118.700 0.047 0.000 2.422 137 N HA -0.016 4.725 4.740 0.001 0.000 0.181 137 N C 0.211 175.720 175.510 -0.002 0.000 1.080 137 N CA 0.288 53.390 53.050 0.087 0.000 0.893 137 N CB 0.313 38.855 38.487 0.092 0.000 0.973 137 N HN 0.189 nan 8.380 nan 0.000 0.456 138 M N 0.856 120.422 119.600 -0.057 0.000 2.149 138 M HA 0.262 4.743 4.480 0.001 0.000 0.342 138 M C 0.015 176.118 176.300 -0.329 0.000 1.068 138 M CA -0.557 54.616 55.300 -0.211 0.000 0.991 138 M CB 1.136 33.663 32.600 -0.120 0.000 1.596 138 M HN -0.099 nan 8.290 nan 0.000 0.439 139 S N 3.117 118.493 115.700 -0.541 0.000 2.599 139 S HA 0.911 5.382 4.470 0.001 0.000 0.287 139 S C -1.308 172.860 174.600 -0.719 0.000 1.105 139 S CA -0.669 57.278 58.200 -0.423 0.000 0.899 139 S CB 2.108 65.199 63.200 -0.183 0.000 1.100 139 S HN 0.550 nan 8.310 nan 0.000 0.482 140 Y N -0.061 120.239 120.300 -0.001 0.000 2.638 140 Y HA 0.762 5.313 4.550 0.002 0.000 0.339 140 Y C -0.017 175.890 175.900 0.011 0.000 1.084 140 Y CA -0.782 57.304 58.100 -0.024 0.000 1.068 140 Y CB 2.260 40.769 38.460 0.082 0.000 1.294 140 Y HN 1.005 nan 8.280 nan 0.000 0.480 141 S N 0.010 115.818 115.700 0.180 0.000 2.548 141 S HA 0.830 5.301 4.470 0.001 0.000 0.276 141 S C -1.918 172.781 174.600 0.166 0.000 1.129 141 S CA -0.706 57.572 58.200 0.130 0.000 0.931 141 S CB 1.436 64.663 63.200 0.045 0.000 1.068 141 S HN 0.440 nan 8.310 nan 0.000 0.480 142 V N 2.681 122.685 119.914 0.151 0.000 2.443 142 V HA 0.537 4.658 4.120 0.001 0.000 0.293 142 V C -0.577 175.577 176.094 0.100 0.000 1.021 142 V CA -0.463 61.910 62.300 0.121 0.000 0.848 142 V CB 1.325 33.176 31.823 0.046 0.000 0.998 142 V HN 0.990 nan 8.190 nan 0.000 0.424 143 E N 3.220 123.452 120.200 0.053 0.000 2.199 143 E HA 0.752 5.102 4.350 0.001 0.000 0.269 143 E C -1.369 175.208 176.600 -0.038 0.000 0.899 143 E CA -0.647 55.762 56.400 0.015 0.000 0.772 143 E CB 2.868 32.568 29.700 0.000 0.000 1.155 143 E HN 0.442 nan 8.360 nan 0.000 0.408 144 V N 1.701 121.571 119.914 -0.072 0.000 2.735 144 V HA 0.532 4.653 4.120 0.001 0.000 0.310 144 V C -0.476 175.498 176.094 -0.200 0.000 1.061 144 V CA -0.669 61.508 62.300 -0.205 0.000 0.913 144 V CB 2.172 33.850 31.823 -0.242 0.000 1.005 144 V HN 0.623 nan 8.190 nan 0.000 0.428 145 S N 2.522 118.047 115.700 -0.291 0.000 2.541 145 S HA 0.750 5.221 4.470 0.001 0.000 0.280 145 S C -1.866 172.631 174.600 -0.171 0.000 1.112 145 S CA -0.471 57.635 58.200 -0.156 0.000 0.925 145 S CB 1.753 64.901 63.200 -0.087 0.000 1.067 145 S HN 0.628 nan 8.310 nan 0.000 0.479 146 Y N 4.458 124.657 120.300 -0.169 0.000 2.332 146 Y HA 0.640 5.191 4.550 0.001 0.000 0.325 146 Y C -0.818 175.083 175.900 0.002 0.000 1.054 146 Y CA -1.471 56.590 58.100 -0.064 0.000 1.119 146 Y CB 1.037 39.519 38.460 0.037 0.000 1.168 146 Y HN 0.842 nan 8.280 nan 0.000 0.439 147 M N 2.844 122.534 119.600 0.150 0.000 2.664 147 M HA 0.721 5.202 4.480 0.001 0.000 0.279 147 M C -1.921 174.383 176.300 0.007 0.000 1.275 147 M CA -0.841 54.464 55.300 0.009 0.000 0.829 147 M CB 3.301 35.926 32.600 0.042 0.000 1.727 147 M HN 0.487 nan 8.290 nan 0.000 0.459 148 E N 1.293 121.490 120.200 -0.005 0.000 2.222 148 E HA 0.628 4.978 4.350 0.001 0.000 0.267 148 E C -1.483 175.171 176.600 0.091 0.000 0.884 148 E CA -0.714 55.707 56.400 0.034 0.000 0.764 148 E CB 3.174 32.859 29.700 -0.024 0.000 1.169 148 E HN 0.602 nan 8.360 nan 0.000 0.413 149 I N 3.328 123.990 120.570 0.154 0.000 2.354 149 I HA 0.254 4.425 4.170 0.001 0.000 0.286 149 I C -1.209 175.025 176.117 0.195 0.000 1.007 149 I CA -0.774 60.636 61.300 0.184 0.000 1.167 149 I CB 0.622 38.778 38.000 0.260 0.000 1.320 149 I HN 0.470 nan 8.210 nan 0.000 0.458 150 Y N 5.875 126.186 120.300 0.018 0.000 2.329 150 Y HA 0.279 4.830 4.550 0.001 0.000 0.328 150 Y C 0.419 176.323 175.900 0.007 0.000 0.992 150 Y CA -1.073 57.016 58.100 -0.019 0.000 1.151 150 Y CB 1.215 39.655 38.460 -0.033 0.000 1.150 150 Y HN 0.710 nan 8.280 nan 0.000 0.450 151 C N 5.835 124.870 119.300 -0.440 0.000 4.167 151 C HA -0.245 4.215 4.460 0.001 0.000 0.302 151 C C 0.962 175.883 174.990 -0.115 0.000 1.384 151 C CA 1.440 60.247 59.018 -0.352 0.000 2.041 151 C CB -2.533 24.872 27.740 -0.559 0.000 1.303 151 C HN 1.072 nan 8.230 nan 0.000 0.718 152 E N -2.479 117.713 120.200 -0.013 0.000 3.673 152 E HA -0.245 4.106 4.350 0.001 0.000 0.309 152 E C 0.386 177.021 176.600 0.059 0.000 0.819 152 E CA 1.338 57.770 56.400 0.054 0.000 1.111 152 E CB -0.466 29.265 29.700 0.051 0.000 1.561 152 E HN 0.842 nan 8.360 nan 0.000 0.450 153 R N 0.190 120.721 120.500 0.052 0.000 2.711 153 R HA 0.599 4.940 4.340 0.001 0.000 0.284 153 R C -0.543 175.802 176.300 0.074 0.000 0.968 153 R CA -0.702 55.433 56.100 0.058 0.000 0.924 153 R CB 2.201 32.539 30.300 0.064 0.000 1.162 153 R HN -0.160 nan 8.270 nan 0.000 0.465 154 V N 2.569 122.510 119.914 0.046 0.000 2.459 154 V HA 0.435 4.556 4.120 0.001 0.000 0.295 154 V C -0.091 176.019 176.094 0.026 0.000 1.029 154 V CA -0.777 61.547 62.300 0.039 0.000 0.874 154 V CB 1.603 33.431 31.823 0.008 0.000 0.985 154 V HN 0.625 nan 8.190 nan 0.000 0.438 155 R N 2.719 123.231 120.500 0.021 0.000 2.387 155 R HA 0.337 4.678 4.340 0.001 0.000 0.314 155 R C -0.925 175.359 176.300 -0.027 0.000 0.958 155 R CA -0.613 55.483 56.100 -0.006 0.000 0.846 155 R CB 1.194 31.481 30.300 -0.021 0.000 1.147 155 R HN 0.759 nan 8.270 nan 0.000 0.447 156 D N 5.496 125.881 120.400 -0.025 0.000 2.352 156 D HA 0.051 4.692 4.640 0.001 0.000 0.245 156 D C 1.003 177.271 176.300 -0.052 0.000 1.224 156 D CA -0.116 53.868 54.000 -0.027 0.000 0.879 156 D CB 0.939 41.732 40.800 -0.011 0.000 1.057 156 D HN 0.629 nan 8.370 nan 0.000 0.491 157 L N 3.404 124.568 121.223 -0.099 0.000 2.551 157 L HA -0.017 4.324 4.340 0.001 0.000 0.228 157 L C 1.763 178.600 176.870 -0.055 0.000 1.153 157 L CA 0.429 55.176 54.840 -0.154 0.000 0.851 157 L CB 0.048 41.849 42.059 -0.430 0.000 0.959 157 L HN 0.436 nan 8.230 nan 0.000 0.451 158 L N -0.832 120.391 121.223 0.000 0.000 2.640 158 L HA 0.165 4.506 4.340 0.001 0.000 0.230 158 L C 0.297 177.174 176.870 0.011 0.000 1.123 158 L CA -0.008 54.852 54.840 0.033 0.000 0.900 158 L CB -0.031 42.062 42.059 0.056 0.000 1.146 158 L HN 0.186 nan 8.230 nan 0.000 0.484 159 N N 0.290 118.988 118.700 -0.004 0.000 2.577 159 N HA 0.243 4.984 4.740 0.001 0.000 0.275 159 N C -2.195 173.308 175.510 -0.013 0.000 1.091 159 N CA -1.672 51.375 53.050 -0.005 0.000 0.843 159 N CB 1.921 40.407 38.487 -0.003 0.000 1.295 159 N HN -0.254 nan 8.380 nan 0.000 0.530 160 P HA 0.008 nan 4.420 nan 0.000 0.219 160 P C 0.767 178.058 177.300 -0.014 0.000 1.150 160 P CA 1.116 64.206 63.100 -0.017 0.000 0.814 160 P CB 0.664 32.355 31.700 -0.015 0.000 0.787 161 K N 0.033 120.427 120.400 -0.010 0.000 2.002 161 K HA -0.158 4.163 4.320 0.001 0.000 0.209 161 K C 2.178 178.774 176.600 -0.006 0.000 1.048 161 K CA 1.458 57.741 56.287 -0.007 0.000 0.930 161 K CB -0.710 31.787 32.500 -0.004 0.000 0.714 161 K HN 0.146 nan 8.250 nan 0.000 0.438 162 N N 1.471 120.167 118.700 -0.005 0.000 2.002 162 N HA -0.269 4.471 4.740 0.001 0.000 0.199 162 N C -0.221 175.286 175.510 -0.005 0.000 1.060 162 N CA 2.705 55.753 53.050 -0.003 0.000 0.867 162 N CB -0.264 38.222 38.487 -0.003 0.000 1.069 162 N HN 0.133 nan 8.380 nan 0.000 0.430 163 K N -0.881 119.514 120.400 -0.009 0.000 6.900 163 K HA 0.121 4.442 4.320 0.001 0.000 0.714 163 K C 1.017 177.615 176.600 -0.004 0.000 2.527 163 K CA 1.304 57.584 56.287 -0.012 0.000 1.868 163 K CB -2.391 30.102 32.500 -0.011 0.000 2.325 163 K HN 1.371 nan 8.250 nan 0.000 0.231 164 G N 3.186 111.983 108.800 -0.005 0.000 3.024 164 G HA2 -0.393 3.568 3.960 0.001 0.000 0.339 164 G HA3 -0.393 3.568 3.960 0.001 0.000 0.339 164 G C 1.431 176.346 174.900 0.024 0.000 1.200 164 G CA 2.019 47.127 45.100 0.013 0.000 0.968 164 G HN 2.775 nan 8.290 nan 0.000 0.593 165 N N 1.678 120.394 118.700 0.026 0.000 2.415 165 N HA -0.228 4.513 4.740 0.001 0.000 0.207 165 N C 1.151 176.669 175.510 0.015 0.000 0.941 165 N CA 2.177 55.241 53.050 0.023 0.000 0.966 165 N CB -1.287 37.210 38.487 0.016 0.000 1.022 165 N HN 0.983 nan 8.380 nan 0.000 0.563 166 L N -0.018 121.209 121.223 0.006 0.000 2.506 166 L HA 0.059 4.400 4.340 0.001 0.000 0.281 166 L C 1.060 177.916 176.870 -0.023 0.000 1.228 166 L CA 0.196 55.030 54.840 -0.011 0.000 0.850 166 L CB 0.041 42.089 42.059 -0.018 0.000 1.110 166 L HN 0.124 nan 8.230 nan 0.000 0.496 167 R N 1.492 121.962 120.500 -0.051 0.000 2.589 167 R HA 0.566 4.907 4.340 0.001 0.000 0.293 167 R C -1.008 175.184 176.300 -0.181 0.000 0.963 167 R CA -0.991 55.069 56.100 -0.067 0.000 0.905 167 R CB 2.061 32.340 30.300 -0.035 0.000 1.144 167 R HN 0.310 nan 8.270 nan 0.000 0.459 168 V N 3.656 123.437 119.914 -0.222 0.000 2.546 168 V HA 0.331 4.452 4.120 0.001 0.000 0.284 168 V C 0.480 176.219 176.094 -0.592 0.000 1.050 168 V CA -0.140 61.852 62.300 -0.514 0.000 0.981 168 V CB 1.008 32.424 31.823 -0.679 0.000 0.990 168 V HN 0.658 nan 8.190 nan 0.000 0.474 169 R N 2.552 122.591 120.500 -0.768 0.000 2.888 169 R HA 0.640 4.980 4.340 0.001 0.000 0.266 169 R C -1.184 174.940 176.300 -0.293 0.000 1.020 169 R CA -1.014 54.814 56.100 -0.452 0.000 0.963 169 R CB 2.246 32.232 30.300 -0.523 0.000 1.197 169 R HN 0.681 nan 8.270 nan 0.000 0.481 170 E N 1.286 121.603 120.200 0.196 0.000 2.114 170 E HA 0.091 4.442 4.350 0.001 0.000 0.266 170 E C -1.088 175.729 176.600 0.363 0.000 0.896 170 E CA -0.494 56.119 56.400 0.355 0.000 0.750 170 E CB 0.530 30.544 29.700 0.522 0.000 1.121 170 E HN 0.405 nan 8.360 nan 0.000 0.413 171 H N 6.477 125.754 119.070 0.345 0.000 2.848 171 H HA 0.086 4.642 4.556 0.001 0.000 0.341 171 H C -1.545 173.870 175.328 0.146 0.000 1.060 171 H CA -1.432 54.754 56.048 0.229 0.000 1.444 171 H CB 1.421 31.223 29.762 0.067 0.000 1.446 171 H HN 0.512 nan 8.280 nan 0.000 0.583 172 P HA -0.138 nan 4.420 nan 0.000 0.218 172 P C 1.030 178.452 177.300 0.205 0.000 1.146 172 P CA 1.219 64.368 63.100 0.082 0.000 0.813 172 P CB 0.583 32.260 31.700 -0.038 0.000 0.778 173 L N -2.574 118.912 121.223 0.438 0.000 2.806 173 L HA 0.209 4.550 4.340 0.001 0.000 0.242 173 L C 2.132 179.076 176.870 0.123 0.000 1.068 173 L CA 0.100 55.087 54.840 0.245 0.000 0.923 173 L CB -0.086 42.087 42.059 0.190 0.000 1.364 173 L HN -0.237 nan 8.230 nan 0.000 0.511 174 L N 0.332 121.567 121.223 0.021 0.000 2.611 174 L HA 0.391 4.731 4.340 0.001 0.000 0.229 174 L C 0.922 177.776 176.870 -0.027 0.000 1.137 174 L CA 0.208 54.943 54.840 -0.175 0.000 0.901 174 L CB -0.422 41.301 42.059 -0.560 0.000 1.098 174 L HN 0.347 nan 8.230 nan 0.000 0.456 175 G N 0.481 109.348 108.800 0.112 0.000 2.698 175 G HA2 -0.176 3.785 3.960 0.001 0.000 0.225 175 G HA3 -0.176 3.785 3.960 0.001 0.000 0.225 175 G C -2.972 172.044 174.900 0.193 0.000 1.345 175 G CA -1.133 44.046 45.100 0.131 0.000 0.871 175 G HN -0.006 nan 8.290 nan 0.000 0.540 176 P HA 0.586 nan 4.420 nan 0.000 0.275 176 P C -0.763 176.556 177.300 0.033 0.000 1.228 176 P CA 0.168 63.215 63.100 -0.089 0.000 0.786 176 P CB 0.518 31.976 31.700 -0.405 0.000 0.927 177 Y N -1.353 118.803 120.300 -0.240 0.000 2.641 177 Y HA 0.583 5.133 4.550 0.001 0.000 0.333 177 Y C -1.862 173.934 175.900 -0.173 0.000 1.174 177 Y CA -1.574 56.431 58.100 -0.160 0.000 1.057 177 Y CB 0.295 38.708 38.460 -0.078 0.000 1.322 177 Y HN 0.021 nan 8.280 nan 0.000 0.457 178 V N 2.488 122.330 119.914 -0.121 0.000 2.364 178 V HA 0.248 4.369 4.120 0.001 0.000 0.272 178 V C 0.105 176.168 176.094 -0.051 0.000 1.036 178 V CA -0.631 61.562 62.300 -0.179 0.000 0.880 178 V CB 0.995 32.769 31.823 -0.081 0.000 0.991 178 V HN 0.826 nan 8.190 nan 0.000 0.460 179 E N 4.191 124.299 120.200 -0.152 0.000 2.376 179 E HA 0.017 4.367 4.350 0.001 0.000 0.266 179 E C 0.165 176.794 176.600 0.048 0.000 1.009 179 E CA 0.154 56.578 56.400 0.042 0.000 0.902 179 E CB 0.240 29.937 29.700 -0.005 0.000 0.972 179 E HN 0.773 nan 8.360 nan 0.000 0.439 180 D N 1.659 122.109 120.400 0.084 0.000 3.076 180 D HA -0.237 4.404 4.640 0.001 0.000 0.218 180 D C -0.295 176.024 176.300 0.032 0.000 1.156 180 D CA 0.533 54.563 54.000 0.049 0.000 0.921 180 D CB -1.043 39.776 40.800 0.032 0.000 1.113 180 D HN 0.265 nan 8.370 nan 0.000 0.418 181 L N 1.540 122.785 121.223 0.036 0.000 2.367 181 L HA 0.246 4.586 4.340 0.001 0.000 0.275 181 L C 0.741 177.621 176.870 0.017 0.000 1.129 181 L CA -0.211 54.641 54.840 0.020 0.000 0.839 181 L CB 1.123 43.191 42.059 0.016 0.000 1.133 181 L HN 0.090 nan 8.230 nan 0.000 0.453 182 S N 4.284 119.990 115.700 0.009 0.000 2.549 182 S HA 0.272 4.743 4.470 0.001 0.000 0.283 182 S C -0.158 174.439 174.600 -0.005 0.000 1.320 182 S CA -0.548 57.655 58.200 0.005 0.000 1.058 182 S CB 0.463 63.666 63.200 0.005 0.000 0.882 182 S HN 0.702 nan 8.310 nan 0.000 0.498 183 K N 3.289 123.685 120.400 -0.008 0.000 2.616 183 K HA 0.423 4.744 4.320 0.001 0.000 0.241 183 K C -1.453 175.139 176.600 -0.014 0.000 0.961 183 K CA -0.462 55.813 56.287 -0.020 0.000 0.942 183 K CB 0.521 33.010 32.500 -0.018 0.000 1.153 183 K HN 0.766 nan 8.250 nan 0.000 0.452 184 L N 3.192 124.405 121.223 -0.016 0.000 2.295 184 L HA 0.579 4.920 4.340 0.001 0.000 0.285 184 L C 0.251 177.128 176.870 0.012 0.000 1.035 184 L CA -1.053 53.786 54.840 -0.001 0.000 0.806 184 L CB 1.740 43.800 42.059 0.002 0.000 1.214 184 L HN 0.628 nan 8.230 nan 0.000 0.426 185 A N 3.503 126.337 122.820 0.023 0.000 2.409 185 A HA 0.594 4.915 4.320 0.001 0.000 0.262 185 A C -0.187 177.436 177.584 0.066 0.000 1.113 185 A CA -0.397 51.669 52.037 0.048 0.000 0.790 185 A CB 0.524 19.549 19.000 0.041 0.000 1.046 185 A HN 0.575 nan 8.150 nan 0.000 0.496 186 V N 0.760 120.746 119.914 0.120 0.000 2.656 186 V HA 0.762 4.883 4.120 0.001 0.000 0.307 186 V C 0.365 176.599 176.094 0.233 0.000 1.051 186 V CA 0.178 62.560 62.300 0.136 0.000 0.893 186 V CB 1.189 33.105 31.823 0.156 0.000 0.999 186 V HN 1.065 nan 8.190 nan 0.000 0.426 187 T N -0.891 113.738 114.554 0.125 0.000 3.085 187 T HA 0.465 4.816 4.350 0.001 0.000 0.264 187 T C 0.483 175.210 174.700 0.046 0.000 1.019 187 T CA 0.405 62.615 62.100 0.184 0.000 0.910 187 T CB -0.419 68.515 68.868 0.110 0.000 1.059 187 T HN 1.532 nan 8.240 nan 0.000 0.542 188 S N -0.567 114.902 115.700 -0.386 0.000 2.588 188 S HA 0.446 4.917 4.470 0.001 0.000 0.269 188 S C 0.053 173.922 174.600 -1.218 0.000 1.157 188 S CA -0.873 56.897 58.200 -0.718 0.000 0.824 188 S CB 0.946 63.975 63.200 -0.284 0.000 1.126 188 S HN 0.017 nan 8.310 nan 0.000 0.464 189 Y N 2.383 122.032 120.300 -1.085 0.000 2.181 189 Y HA -0.037 4.514 4.550 0.001 0.000 0.288 189 Y C 1.844 177.529 175.900 -0.359 0.000 1.146 189 Y CA 2.285 59.978 58.100 -0.677 0.000 1.164 189 Y CB -0.827 37.464 38.460 -0.282 0.000 0.982 189 Y HN 0.774 nan 8.280 nan 0.000 0.515 190 N N 0.722 119.161 118.700 -0.436 0.000 2.104 190 N HA -0.178 4.563 4.740 0.001 0.000 0.190 190 N C 1.306 176.600 175.510 -0.359 0.000 1.024 190 N CA 1.814 54.627 53.050 -0.395 0.000 0.853 190 N CB -0.462 37.906 38.487 -0.197 0.000 1.008 190 N HN 0.424 nan 8.380 nan 0.000 0.424 191 D N 0.032 120.246 120.400 -0.310 0.000 2.117 191 D HA -0.038 4.603 4.640 0.001 0.000 0.198 191 D C 1.892 178.080 176.300 -0.187 0.000 0.982 191 D CA 0.406 54.281 54.000 -0.209 0.000 0.828 191 D CB -0.154 40.550 40.800 -0.160 0.000 0.967 191 D HN 0.264 nan 8.370 nan 0.000 0.464 192 I N 0.220 120.648 120.570 -0.237 0.000 2.546 192 I HA -0.250 3.921 4.170 0.001 0.000 0.255 192 I C 1.990 178.021 176.117 -0.143 0.000 1.163 192 I CA 0.902 62.155 61.300 -0.079 0.000 1.457 192 I CB 0.214 38.273 38.000 0.099 0.000 1.092 192 I HN -0.096 nan 8.210 nan 0.000 0.434 193 Q N 0.910 120.472 119.800 -0.396 0.000 2.123 193 Q HA -0.217 4.124 4.340 0.001 0.000 0.199 193 Q C 1.639 177.512 176.000 -0.211 0.000 0.966 193 Q CA 1.780 57.337 55.803 -0.410 0.000 0.845 193 Q CB -0.158 28.135 28.738 -0.742 0.000 0.907 193 Q HN 0.431 nan 8.270 nan 0.000 0.439 194 D N -0.325 119.965 120.400 -0.183 0.000 2.144 194 D HA -0.124 4.517 4.640 0.001 0.000 0.199 194 D C 1.789 178.070 176.300 -0.032 0.000 0.984 194 D CA 0.924 54.865 54.000 -0.098 0.000 0.834 194 D CB -0.041 40.705 40.800 -0.091 0.000 0.955 194 D HN 0.309 nan 8.370 nan 0.000 0.465 195 L N -0.023 121.195 121.223 -0.008 0.000 2.056 195 L HA -0.114 4.227 4.340 0.001 0.000 0.207 195 L C 2.612 179.573 176.870 0.152 0.000 1.078 195 L CA 0.729 55.613 54.840 0.073 0.000 0.749 195 L CB -0.281 41.830 42.059 0.086 0.000 0.901 195 L HN 0.036 nan 8.230 nan 0.000 0.433 196 M N -0.453 119.212 119.600 0.110 0.000 2.086 196 M HA -0.228 4.253 4.480 0.001 0.000 0.261 196 M C 1.884 178.250 176.300 0.110 0.000 1.067 196 M CA 1.690 57.048 55.300 0.095 0.000 1.116 196 M CB -0.509 32.029 32.600 -0.103 0.000 1.348 196 M HN 0.209 nan 8.290 nan 0.000 0.407 197 D N -0.139 120.277 120.400 0.027 0.000 2.104 197 D HA -0.162 4.479 4.640 0.001 0.000 0.194 197 D C 2.060 178.389 176.300 0.049 0.000 0.994 197 D CA 1.598 55.609 54.000 0.019 0.000 0.830 197 D CB -0.463 40.324 40.800 -0.022 0.000 0.959 197 D HN 0.242 nan 8.370 nan 0.000 0.452 198 S N -0.276 115.458 115.700 0.056 0.000 2.368 198 S HA -0.100 4.370 4.470 0.001 0.000 0.225 198 S C 2.088 176.732 174.600 0.074 0.000 1.030 198 S CA 1.822 60.053 58.200 0.051 0.000 0.999 198 S CB -0.517 62.709 63.200 0.045 0.000 0.844 198 S HN 0.333 nan 8.310 nan 0.000 0.459 199 G N 1.478 110.382 108.800 0.172 0.000 2.402 199 G HA2 -0.168 3.793 3.960 0.001 0.000 0.216 199 G HA3 -0.168 3.793 3.960 0.001 0.000 0.216 199 G C 1.496 176.435 174.900 0.065 0.000 1.162 199 G CA 0.683 45.871 45.100 0.147 0.000 0.777 199 G HN 0.518 nan 8.290 nan 0.000 0.539 200 N N 0.544 119.366 118.700 0.204 0.000 2.188 200 N HA -0.068 4.673 4.740 0.001 0.000 0.184 200 N C 1.964 177.493 175.510 0.031 0.000 1.018 200 N CA 0.976 54.099 53.050 0.121 0.000 0.858 200 N CB -0.264 38.290 38.487 0.112 0.000 0.989 200 N HN 0.410 nan 8.380 nan 0.000 0.426 201 K N 0.922 121.336 120.400 0.024 0.000 2.026 201 K HA -0.112 4.209 4.320 0.001 0.000 0.208 201 K C -0.348 176.239 176.600 -0.022 0.000 1.048 201 K CA 1.389 57.676 56.287 -0.000 0.000 0.929 201 K CB -0.919 31.581 32.500 0.001 0.000 0.713 201 K HN 0.109 nan 8.250 nan 0.000 0.439 202 P HA -0.122 nan 4.420 nan 0.000 0.218 202 P C 1.109 178.359 177.300 -0.083 0.000 1.148 202 P CA 1.339 64.401 63.100 -0.063 0.000 0.822 202 P CB -0.249 31.402 31.700 -0.082 0.000 0.784 203 R N -0.833 119.613 120.500 -0.089 0.000 2.189 203 R HA -0.043 4.298 4.340 0.001 0.000 0.223 203 R C 1.866 178.128 176.300 -0.065 0.000 1.092 203 R CA 2.074 58.120 56.100 -0.090 0.000 0.989 203 R CB -0.343 29.912 30.300 -0.075 0.000 0.876 203 R HN 0.488 nan 8.270 nan 0.000 0.457 204 T N -2.401 112.125 114.554 -0.046 0.000 3.200 204 T HA 0.192 4.543 4.350 0.001 0.000 0.284 204 T C 0.676 175.354 174.700 -0.036 0.000 1.009 204 T CA -0.489 61.589 62.100 -0.037 0.000 0.907 204 T CB -0.188 68.668 68.868 -0.021 0.000 1.120 204 T HN -0.031 nan 8.240 nan 0.000 0.534 205 V N -0.079 119.810 119.914 -0.041 0.000 3.139 205 V HA 0.643 4.764 4.120 0.001 0.000 0.307 205 V C 2.066 178.138 176.094 -0.038 0.000 1.095 205 V CA -0.031 62.248 62.300 -0.036 0.000 1.160 205 V CB -0.513 31.288 31.823 -0.037 0.000 1.003 205 V HN 0.343 nan 8.190 nan 0.000 0.489 206 A N 2.749 125.551 122.820 -0.031 0.000 1.903 206 A HA -0.153 4.168 4.320 0.001 0.000 0.219 206 A C 2.318 179.880 177.584 -0.037 0.000 1.191 206 A CA 2.938 54.957 52.037 -0.030 0.000 0.638 206 A CB -1.295 17.691 19.000 -0.024 0.000 0.823 206 A HN 1.790 nan 8.150 nan 0.000 0.451 207 A N -0.555 122.241 122.820 -0.039 0.000 2.125 207 A HA -0.042 4.278 4.320 0.001 0.000 0.219 207 A C 2.246 179.792 177.584 -0.064 0.000 1.156 207 A CA 2.219 54.229 52.037 -0.045 0.000 0.671 207 A CB -1.316 17.659 19.000 -0.042 0.000 0.794 207 A HN 0.904 nan 8.150 nan 0.000 0.459 208 T N -2.245 112.265 114.554 -0.073 0.000 3.051 208 T HA -0.076 4.275 4.350 0.001 0.000 0.269 208 T C 1.297 175.938 174.700 -0.099 0.000 1.127 208 T CA 1.150 63.188 62.100 -0.103 0.000 1.107 208 T CB -0.517 68.289 68.868 -0.102 0.000 0.898 208 T HN 0.475 nan 8.240 nan 0.000 0.517 209 N N 0.762 119.421 118.700 -0.069 0.000 2.515 209 N HA 0.161 4.902 4.740 0.001 0.000 0.185 209 N C 1.622 177.100 175.510 -0.052 0.000 1.109 209 N CA 0.503 53.520 53.050 -0.056 0.000 0.903 209 N CB -0.193 38.271 38.487 -0.039 0.000 0.969 209 N HN 0.516 nan 8.380 nan 0.000 0.450 210 M N 0.370 119.936 119.600 -0.058 0.000 2.099 210 M HA -0.072 4.409 4.480 0.001 0.000 0.262 210 M C 0.751 177.024 176.300 -0.045 0.000 1.067 210 M CA 1.331 56.605 55.300 -0.044 0.000 1.124 210 M CB -0.003 32.572 32.600 -0.041 0.000 1.353 210 M HN -0.005 nan 8.290 nan 0.000 0.410 211 N N 0.025 118.671 118.700 -0.089 0.000 2.204 211 N HA 0.086 4.827 4.740 0.001 0.000 0.219 211 N C -0.772 174.656 175.510 -0.138 0.000 1.151 211 N CA 0.178 53.171 53.050 -0.095 0.000 0.867 211 N CB 0.443 38.832 38.487 -0.163 0.000 1.043 211 N HN 0.278 nan 8.380 nan 0.000 0.516 212 E N 0.024 120.152 120.200 -0.120 0.000 2.228 212 E HA -0.199 4.151 4.350 0.001 0.000 0.213 212 E C 0.436 176.944 176.600 -0.154 0.000 1.282 212 E CA 0.670 57.008 56.400 -0.104 0.000 0.707 212 E CB -1.306 28.363 29.700 -0.051 0.000 1.150 212 E HN 0.473 nan 8.360 nan 0.000 0.362 213 T N -3.789 110.614 114.554 -0.253 0.000 3.072 213 T HA -0.136 4.215 4.350 0.001 0.000 0.266 213 T C 1.816 176.421 174.700 -0.160 0.000 1.127 213 T CA 0.908 62.819 62.100 -0.316 0.000 1.107 213 T CB 0.002 68.604 68.868 -0.444 0.000 0.910 213 T HN 0.326 nan 8.240 nan 0.000 0.513 214 S N 2.080 117.714 115.700 -0.111 0.000 2.423 214 S HA -0.072 4.399 4.470 0.001 0.000 0.231 214 S C 2.104 176.679 174.600 -0.043 0.000 1.014 214 S CA 0.922 59.083 58.200 -0.064 0.000 0.965 214 S CB -0.594 62.578 63.200 -0.047 0.000 0.785 214 S HN 0.735 nan 8.310 nan 0.000 0.495 215 S N 0.394 116.065 115.700 -0.049 0.000 2.559 215 S HA 0.342 4.813 4.470 0.001 0.000 0.226 215 S C 1.378 175.955 174.600 -0.040 0.000 1.030 215 S CA -0.751 57.427 58.200 -0.037 0.000 0.956 215 S CB -0.061 63.120 63.200 -0.032 0.000 0.900 215 S HN 0.489 nan 8.310 nan 0.000 0.510 216 R N 1.806 122.287 120.500 -0.031 0.000 2.397 216 R HA 0.323 4.663 4.340 0.001 0.000 0.241 216 R C 0.136 176.461 176.300 0.042 0.000 0.914 216 R CA 0.366 56.479 56.100 0.022 0.000 1.071 216 R CB 0.759 31.135 30.300 0.126 0.000 1.116 216 R HN 0.526 nan 8.270 nan 0.000 0.524 217 S N -0.255 115.426 115.700 -0.031 0.000 2.638 217 S HA 0.393 4.864 4.470 0.001 0.000 0.302 217 S C -0.592 173.925 174.600 -0.138 0.000 1.096 217 S CA -0.955 57.215 58.200 -0.051 0.000 0.953 217 S CB 1.671 64.894 63.200 0.037 0.000 1.107 217 S HN 0.085 nan 8.310 nan 0.000 0.503 218 H N 0.848 119.994 119.070 0.126 0.000 2.552 218 H HA 0.626 5.183 4.556 0.001 0.000 0.311 218 H C -0.046 175.358 175.328 0.126 0.000 1.071 218 H CA -0.241 55.885 56.048 0.129 0.000 1.307 218 H CB 1.204 31.058 29.762 0.153 0.000 1.416 218 H HN 0.877 nan 8.280 nan 0.000 0.464 219 A N 4.002 126.970 122.820 0.246 0.000 2.260 219 A HA 0.474 4.795 4.320 0.001 0.000 0.308 219 A C -0.197 177.567 177.584 0.300 0.000 1.254 219 A CA -0.613 51.561 52.037 0.229 0.000 0.874 219 A CB 0.451 19.580 19.000 0.215 0.000 1.153 219 A HN 0.449 nan 8.150 nan 0.000 0.527 220 V N 3.268 123.365 119.914 0.304 0.000 2.378 220 V HA 0.341 4.462 4.120 0.001 0.000 0.288 220 V C -0.877 175.431 176.094 0.358 0.000 1.016 220 V CA -0.254 62.207 62.300 0.267 0.000 0.840 220 V CB 0.989 32.913 31.823 0.169 0.000 0.994 220 V HN 0.779 nan 8.190 nan 0.000 0.431 221 F N 5.356 125.366 119.950 0.101 0.000 2.361 221 F HA 0.508 5.036 4.527 0.003 0.000 0.364 221 F C 0.339 176.111 175.800 -0.046 0.000 1.117 221 F CA -0.177 57.789 58.000 -0.057 0.000 1.071 221 F CB 0.697 39.501 39.000 -0.328 0.000 1.188 221 F HN 0.513 nan 8.300 nan 0.000 0.464 222 N N 6.774 125.297 118.700 -0.295 0.000 2.399 222 N HA 0.577 5.318 4.740 0.001 0.000 0.295 222 N C -1.258 174.085 175.510 -0.278 0.000 1.048 222 N CA -0.721 52.217 53.050 -0.186 0.000 0.886 222 N CB 1.961 40.386 38.487 -0.103 0.000 1.185 222 N HN 0.435 nan 8.380 nan 0.000 0.487 223 I N 2.917 123.418 120.570 -0.115 0.000 2.465 223 I HA 0.364 4.535 4.170 0.001 0.000 0.291 223 I C -0.691 175.415 176.117 -0.020 0.000 1.014 223 I CA -0.747 60.507 61.300 -0.077 0.000 1.093 223 I CB 1.804 39.798 38.000 -0.009 0.000 1.267 223 I HN 0.331 nan 8.210 nan 0.000 0.431 224 I N 6.484 127.049 120.570 -0.007 0.000 2.328 224 I HA 0.233 4.403 4.170 0.001 0.000 0.287 224 I C -0.669 175.502 176.117 0.089 0.000 1.012 224 I CA -0.381 60.931 61.300 0.021 0.000 1.195 224 I CB 0.910 38.905 38.000 -0.009 0.000 1.350 224 I HN 0.354 nan 8.210 nan 0.000 0.464 225 F N 6.478 126.360 119.950 -0.113 0.000 2.361 225 F HA 0.471 4.999 4.527 0.002 0.000 0.364 225 F C 0.043 175.766 175.800 -0.129 0.000 1.120 225 F CA -0.604 57.304 58.000 -0.154 0.000 1.102 225 F CB 1.065 39.920 39.000 -0.241 0.000 1.183 225 F HN 0.291 nan 8.300 nan 0.000 0.476 226 T N 6.404 120.787 114.554 -0.285 0.000 2.771 226 T HA 0.357 4.708 4.350 0.001 0.000 0.281 226 T C -0.581 173.815 174.700 -0.506 0.000 0.982 226 T CA -0.562 61.322 62.100 -0.360 0.000 0.978 226 T CB 1.096 69.863 68.868 -0.168 0.000 0.930 226 T HN 0.509 nan 8.240 nan 0.000 0.447 227 Q N 2.524 122.003 119.800 -0.536 0.000 2.348 227 Q HA 0.370 4.710 4.340 0.001 0.000 0.265 227 Q C -0.646 175.141 176.000 -0.356 0.000 0.998 227 Q CA -0.624 54.900 55.803 -0.466 0.000 0.831 227 Q CB 1.932 30.424 28.738 -0.410 0.000 1.251 227 Q HN 0.416 nan 8.270 nan 0.000 0.456 228 K N 2.533 122.699 120.400 -0.390 0.000 2.293 228 K HA 0.339 4.660 4.320 0.001 0.000 0.267 228 K C -0.580 175.879 176.600 -0.236 0.000 1.010 228 K CA -0.490 55.641 56.287 -0.259 0.000 0.875 228 K CB 1.682 34.056 32.500 -0.209 0.000 1.106 228 K HN 0.269 nan 8.250 nan 0.000 0.450 229 R N 3.398 123.807 120.500 -0.151 0.000 2.255 229 R HA 0.136 4.477 4.340 0.001 0.000 0.326 229 R C -0.718 175.568 176.300 -0.023 0.000 0.986 229 R CA -0.445 55.598 56.100 -0.095 0.000 0.847 229 R CB 0.626 30.873 30.300 -0.088 0.000 1.111 229 R HN 0.681 nan 8.270 nan 0.000 0.452 230 H N 2.352 121.364 119.070 -0.097 0.000 2.482 230 H HA 0.147 4.704 4.556 0.001 0.000 0.344 230 H C -1.218 174.078 175.328 -0.053 0.000 1.151 230 H CA -0.382 55.623 56.048 -0.072 0.000 1.300 230 H CB 1.786 31.509 29.762 -0.065 0.000 1.494 230 H HN 0.543 nan 8.280 nan 0.000 0.542 231 D N 2.034 121.960 120.400 -0.791 0.000 2.425 231 D HA 0.289 4.930 4.640 0.001 0.000 0.240 231 D C 0.691 176.572 176.300 -0.698 0.000 1.080 231 D CA -0.033 53.648 54.000 -0.533 0.000 0.836 231 D CB 1.564 42.186 40.800 -0.296 0.000 1.125 231 D HN 0.693 nan 8.370 nan 0.000 0.525 232 A N 3.998 126.605 122.820 -0.356 0.000 1.903 232 A HA -0.186 4.135 4.320 0.001 0.000 0.219 232 A C 0.902 178.412 177.584 -0.124 0.000 1.191 232 A CA 1.427 53.369 52.037 -0.158 0.000 0.638 232 A CB -0.467 18.500 19.000 -0.055 0.000 0.823 232 A HN 0.639 nan 8.150 nan 0.000 0.451 233 E N -2.211 117.915 120.200 -0.123 0.000 2.385 233 E HA 0.384 4.735 4.350 0.001 0.000 0.254 233 E C 1.232 177.771 176.600 -0.102 0.000 1.228 233 E CA 0.589 56.942 56.400 -0.080 0.000 0.956 233 E CB 0.141 29.804 29.700 -0.062 0.000 1.116 233 E HN 0.607 nan 8.360 nan 0.000 0.507 234 T N -1.316 113.201 114.554 -0.062 0.000 9.945 234 T HA -0.479 3.872 4.350 0.001 0.000 0.410 234 T C 0.603 175.275 174.700 -0.046 0.000 1.507 234 T CA 1.857 63.925 62.100 -0.054 0.000 2.480 234 T CB -2.025 66.804 68.868 -0.064 0.000 2.922 234 T HN 0.807 nan 8.240 nan 0.000 1.162 235 N N 0.844 119.496 118.700 -0.080 0.000 2.708 235 N HA -0.157 4.584 4.740 0.001 0.000 0.249 235 N C 0.033 175.569 175.510 0.044 0.000 1.097 235 N CA 0.929 53.995 53.050 0.026 0.000 0.710 235 N CB -1.284 37.276 38.487 0.122 0.000 1.032 235 N HN 1.058 nan 8.380 nan 0.000 0.551 236 I N -1.124 119.413 120.570 -0.055 0.000 2.488 236 I HA 0.395 4.566 4.170 0.001 0.000 0.299 236 I C -0.244 175.867 176.117 -0.010 0.000 0.984 236 I CA -0.233 61.058 61.300 -0.016 0.000 1.250 236 I CB 1.394 39.371 38.000 -0.037 0.000 1.389 236 I HN -0.133 nan 8.210 nan 0.000 0.488 237 T N 4.649 119.213 114.554 0.016 0.000 2.786 237 T HA 0.368 4.719 4.350 0.001 0.000 0.283 237 T C -0.326 174.351 174.700 -0.038 0.000 0.992 237 T CA -0.488 61.615 62.100 0.005 0.000 0.954 237 T CB 1.041 69.921 68.868 0.019 0.000 0.934 237 T HN 0.752 nan 8.240 nan 0.000 0.440 238 T N 1.616 116.135 114.554 -0.058 0.000 2.799 238 T HA 0.565 4.916 4.350 0.001 0.000 0.286 238 T C -0.203 174.440 174.700 -0.095 0.000 0.973 238 T CA -0.985 61.072 62.100 -0.071 0.000 1.035 238 T CB 1.360 70.186 68.868 -0.070 0.000 0.932 238 T HN 0.460 nan 8.240 nan 0.000 0.469 239 E N 1.457 121.597 120.200 -0.100 0.000 2.248 239 E HA 0.461 4.812 4.350 0.001 0.000 0.272 239 E C -0.589 175.924 176.600 -0.145 0.000 1.008 239 E CA -0.954 55.368 56.400 -0.130 0.000 0.856 239 E CB 1.665 31.294 29.700 -0.118 0.000 1.120 239 E HN 0.550 nan 8.360 nan 0.000 0.397 240 K N 1.604 121.889 120.400 -0.191 0.000 2.613 240 K HA 0.316 4.637 4.320 0.001 0.000 0.248 240 K C -1.736 174.712 176.600 -0.253 0.000 0.959 240 K CA -0.403 55.756 56.287 -0.214 0.000 0.855 240 K CB 1.460 33.819 32.500 -0.235 0.000 1.143 240 K HN 0.200 nan 8.250 nan 0.000 0.437 241 V N 2.560 122.357 119.914 -0.195 0.000 2.417 241 V HA 0.459 4.580 4.120 0.001 0.000 0.291 241 V C -0.486 175.531 176.094 -0.128 0.000 1.024 241 V CA -0.686 61.512 62.300 -0.170 0.000 0.861 241 V CB 1.736 33.491 31.823 -0.114 0.000 0.985 241 V HN 0.730 nan 8.190 nan 0.000 0.436 242 S N 4.376 120.020 115.700 -0.094 0.000 2.500 242 S HA 0.554 5.025 4.470 0.001 0.000 0.301 242 S C -0.660 173.965 174.600 0.041 0.000 1.092 242 S CA -0.954 57.239 58.200 -0.011 0.000 1.030 242 S CB 1.448 64.663 63.200 0.025 0.000 1.031 242 S HN 0.639 nan 8.310 nan 0.000 0.483 243 K N 2.664 123.092 120.400 0.046 0.000 2.265 243 K HA 0.504 4.824 4.320 0.001 0.000 0.267 243 K C -0.990 175.642 176.600 0.052 0.000 0.994 243 K CA -0.320 55.990 56.287 0.039 0.000 0.860 243 K CB 1.424 33.938 32.500 0.023 0.000 1.099 243 K HN 0.525 nan 8.250 nan 0.000 0.448 244 I N 1.917 122.511 120.570 0.040 0.000 2.355 244 I HA 0.145 4.316 4.170 0.001 0.000 0.288 244 I C -0.294 175.838 176.117 0.025 0.000 0.999 244 I CA -0.456 60.870 61.300 0.042 0.000 1.163 244 I CB 1.751 39.778 38.000 0.045 0.000 1.316 244 I HN 0.393 nan 8.210 nan 0.000 0.454 245 S N 7.543 123.241 115.700 -0.003 0.000 2.530 245 S HA 0.599 5.070 4.470 0.001 0.000 0.322 245 S C -0.384 174.165 174.600 -0.086 0.000 1.085 245 S CA -0.581 57.598 58.200 -0.035 0.000 1.096 245 S CB 0.947 64.104 63.200 -0.071 0.000 0.988 245 S HN 0.369 nan 8.310 nan 0.000 0.466 246 L N 3.768 124.992 121.223 0.003 0.000 2.294 246 L HA 0.617 4.958 4.340 0.001 0.000 0.283 246 L C -0.827 176.045 176.870 0.003 0.000 1.015 246 L CA -0.805 54.022 54.840 -0.023 0.000 0.831 246 L CB 1.216 43.291 42.059 0.027 0.000 1.217 246 L HN 0.296 nan 8.230 nan 0.000 0.420 247 V N 1.364 121.229 119.914 -0.082 0.000 2.495 247 V HA 0.336 4.457 4.120 0.001 0.000 0.298 247 V C -0.584 175.600 176.094 0.150 0.000 1.031 247 V CA -0.511 61.817 62.300 0.047 0.000 0.871 247 V CB 2.237 34.062 31.823 0.003 0.000 0.988 247 V HN 0.606 nan 8.190 nan 0.000 0.432 248 D N 4.548 125.064 120.400 0.194 0.000 2.472 248 D HA 0.397 5.038 4.640 0.001 0.000 0.234 248 D C -0.188 176.249 176.300 0.227 0.000 1.088 248 D CA -0.249 53.859 54.000 0.181 0.000 0.882 248 D CB 0.766 41.656 40.800 0.150 0.000 1.037 248 D HN 0.388 nan 8.370 nan 0.000 0.520 249 L N 1.663 123.040 121.223 0.256 0.000 2.473 249 L HA 0.376 4.717 4.340 0.001 0.000 0.268 249 L C 1.254 178.247 176.870 0.204 0.000 1.215 249 L CA -0.742 54.301 54.840 0.338 0.000 0.823 249 L CB 0.498 42.715 42.059 0.263 0.000 1.099 249 L HN 0.364 nan 8.230 nan 0.000 0.483 250 A N 1.218 124.174 122.820 0.228 0.000 2.466 250 A HA 0.398 4.719 4.320 0.001 0.000 0.238 250 A C 0.669 178.208 177.584 -0.076 0.000 1.074 250 A CA 0.095 52.103 52.037 -0.048 0.000 0.774 250 A CB -0.079 18.762 19.000 -0.266 0.000 1.015 250 A HN 0.823 nan 8.150 nan 0.000 0.498 251 G N 0.468 109.209 108.800 -0.098 0.000 2.265 251 G HA2 0.303 4.263 3.960 0.001 0.000 0.240 251 G HA3 0.303 4.263 3.960 0.001 0.000 0.240 251 G C 1.076 175.857 174.900 -0.198 0.000 1.270 251 G CA 0.377 45.389 45.100 -0.147 0.000 0.901 251 G HN 1.454 nan 8.290 nan 0.000 0.507 252 S N 1.037 116.534 115.700 -0.340 0.000 2.481 252 S HA -0.114 4.357 4.470 0.001 0.000 0.231 252 S C 1.789 176.291 174.600 -0.163 0.000 0.996 252 S CA 1.135 59.117 58.200 -0.362 0.000 0.942 252 S CB 0.041 62.826 63.200 -0.693 0.000 0.768 252 S HN 0.783 nan 8.310 nan 0.000 0.520 253 E N 1.813 121.941 120.200 -0.120 0.000 2.285 253 E HA -0.070 4.281 4.350 0.001 0.000 0.194 253 E C 1.262 177.839 176.600 -0.039 0.000 0.997 253 E CA 0.387 56.752 56.400 -0.060 0.000 0.845 253 E CB -0.333 29.340 29.700 -0.045 0.000 0.782 253 E HN 0.350 nan 8.360 nan 0.000 0.491 254 R N 1.124 121.595 120.500 -0.048 0.000 2.319 254 R HA 0.318 4.659 4.340 0.001 0.000 0.204 254 R C 0.771 177.061 176.300 -0.016 0.000 0.954 254 R CA 0.504 56.588 56.100 -0.026 0.000 1.066 254 R CB -0.403 29.881 30.300 -0.027 0.000 0.991 254 R HN 0.224 nan 8.270 nan 0.000 0.486 263 T N 2.323 116.884 114.554 0.011 0.000 2.780 263 T HA 0.462 4.813 4.350 0.001 0.000 0.294 263 T C 0.564 175.271 174.700 0.012 0.000 0.949 263 T CA -0.292 61.815 62.100 0.013 0.000 1.074 263 T CB 1.583 70.456 68.868 0.008 0.000 0.910 263 T HN 0.204 nan 8.240 nan 0.000 0.501 264 R N 2.098 122.608 120.500 0.017 0.000 2.640 264 R HA 0.114 4.454 4.340 0.001 0.000 0.270 264 R C 1.538 177.837 176.300 -0.002 0.000 1.024 264 R CA -0.276 55.830 56.100 0.010 0.000 1.085 264 R CB 0.252 30.561 30.300 0.015 0.000 0.963 264 R HN 0.634 nan 8.270 nan 0.000 0.426 265 L N 2.329 123.549 121.223 -0.004 0.000 2.042 265 L HA -0.255 4.086 4.340 0.001 0.000 0.210 265 L C 2.288 179.147 176.870 -0.017 0.000 1.076 265 L CA 1.407 56.243 54.840 -0.007 0.000 0.749 265 L CB -0.421 41.635 42.059 -0.004 0.000 0.893 265 L HN 0.543 nan 8.230 nan 0.000 0.432 266 K N 0.500 120.883 120.400 -0.028 0.000 2.103 266 K HA -0.139 4.182 4.320 0.001 0.000 0.204 266 K C 1.867 178.419 176.600 -0.078 0.000 1.052 266 K CA 1.304 57.562 56.287 -0.049 0.000 0.945 266 K CB -0.024 32.441 32.500 -0.057 0.000 0.722 266 K HN 0.294 nan 8.250 nan 0.000 0.443 267 E N -0.921 119.228 120.200 -0.083 0.000 2.031 267 E HA -0.123 4.227 4.350 0.001 0.000 0.193 267 E C 2.008 178.573 176.600 -0.058 0.000 0.994 267 E CA 1.242 57.577 56.400 -0.108 0.000 0.800 267 E CB -0.377 29.299 29.700 -0.039 0.000 0.752 267 E HN 0.508 nan 8.360 nan 0.000 0.447 268 G N 1.186 109.970 108.800 -0.026 0.000 2.440 268 G HA2 -0.281 3.680 3.960 0.001 0.000 0.218 268 G HA3 -0.281 3.680 3.960 0.001 0.000 0.218 268 G C 1.697 176.595 174.900 -0.003 0.000 1.154 268 G CA 1.043 46.137 45.100 -0.010 0.000 0.767 268 G HN 0.348 nan 8.290 nan 0.000 0.552 269 A N 1.309 124.124 122.820 -0.009 0.000 1.883 269 A HA -0.128 4.193 4.320 0.001 0.000 0.217 269 A C 2.313 179.902 177.584 0.008 0.000 1.186 269 A CA 1.920 53.957 52.037 0.000 0.000 0.624 269 A CB -0.509 18.487 19.000 -0.007 0.000 0.822 269 A HN 0.359 nan 8.150 nan 0.000 0.444 270 N N -0.020 118.675 118.700 -0.009 0.000 2.142 270 N HA -0.075 4.666 4.740 0.001 0.000 0.186 270 N C 1.716 177.263 175.510 0.060 0.000 1.023 270 N CA 1.531 54.587 53.050 0.011 0.000 0.852 270 N CB -0.393 38.071 38.487 -0.037 0.000 0.998 270 N HN 0.575 nan 8.380 nan 0.000 0.424 271 I N 1.166 121.759 120.570 0.038 0.000 2.252 271 I HA -0.218 3.953 4.170 0.001 0.000 0.245 271 I C 2.317 178.494 176.117 0.100 0.000 1.102 271 I CA 0.718 62.067 61.300 0.082 0.000 1.385 271 I CB -0.295 37.712 38.000 0.012 0.000 1.064 271 I HN 0.118 nan 8.210 nan 0.000 0.414 272 N N 1.815 120.552 118.700 0.062 0.000 2.058 272 N HA -0.260 4.481 4.740 0.001 0.000 0.191 272 N C 1.849 177.407 175.510 0.081 0.000 1.037 272 N CA 1.791 54.881 53.050 0.066 0.000 0.848 272 N CB -0.147 38.367 38.487 0.045 0.000 1.021 272 N HN 0.260 nan 8.380 nan 0.000 0.422 273 K N 0.221 120.662 120.400 0.068 0.000 2.044 273 K HA -0.072 4.249 4.320 0.001 0.000 0.210 273 K C 2.106 178.756 176.600 0.084 0.000 1.049 273 K CA 1.617 57.943 56.287 0.065 0.000 0.927 273 K CB -0.079 32.451 32.500 0.050 0.000 0.713 273 K HN 0.089 nan 8.250 nan 0.000 0.443 274 S N 1.210 116.978 115.700 0.114 0.000 2.343 274 S HA -0.117 4.354 4.470 0.001 0.000 0.219 274 S C 1.893 176.548 174.600 0.092 0.000 1.033 274 S CA 1.408 59.677 58.200 0.115 0.000 1.014 274 S CB -0.296 63.034 63.200 0.217 0.000 0.915 274 S HN 0.268 nan 8.310 nan 0.000 0.435 275 L N 0.996 122.302 121.223 0.138 0.000 2.083 275 L HA -0.114 4.227 4.340 0.001 0.000 0.209 275 L C 2.634 179.652 176.870 0.247 0.000 1.083 275 L CA 1.143 56.092 54.840 0.182 0.000 0.752 275 L CB -1.148 41.019 42.059 0.180 0.000 0.899 275 L HN 0.334 nan 8.230 nan 0.000 0.433 276 T N -1.248 113.413 114.554 0.178 0.000 2.777 276 T HA -0.148 4.202 4.350 0.001 0.000 0.266 276 T C 1.926 176.669 174.700 0.072 0.000 1.040 276 T CA 1.846 64.034 62.100 0.146 0.000 1.141 276 T CB -0.205 68.719 68.868 0.094 0.000 0.868 276 T HN 0.332 nan 8.240 nan 0.000 0.444 277 T N 2.487 117.072 114.554 0.053 0.000 2.777 277 T HA -0.015 4.336 4.350 0.001 0.000 0.266 277 T C 1.889 176.584 174.700 -0.009 0.000 1.040 277 T CA 0.720 62.828 62.100 0.013 0.000 1.141 277 T CB -0.453 68.433 68.868 0.029 0.000 0.868 277 T HN 0.107 nan 8.240 nan 0.000 0.444 278 L N 1.634 122.861 121.223 0.007 0.000 2.042 278 L HA 0.065 4.406 4.340 0.001 0.000 0.210 278 L C 2.512 179.321 176.870 -0.101 0.000 1.076 278 L CA 1.992 56.796 54.840 -0.060 0.000 0.749 278 L CB -1.192 40.796 42.059 -0.119 0.000 0.893 278 L HN 0.285 nan 8.230 nan 0.000 0.432 279 G N -0.857 107.902 108.800 -0.069 0.000 2.418 279 G HA2 -0.260 3.700 3.960 0.001 0.000 0.217 279 G HA3 -0.260 3.700 3.960 0.001 0.000 0.217 279 G C 1.676 176.439 174.900 -0.229 0.000 1.158 279 G CA 0.841 45.759 45.100 -0.302 0.000 0.771 279 G HN 0.433 nan 8.290 nan 0.000 0.545 280 K N -0.044 120.272 120.400 -0.140 0.000 2.057 280 K HA 0.009 4.330 4.320 0.001 0.000 0.206 280 K C 2.573 179.095 176.600 -0.130 0.000 1.050 280 K CA 0.948 57.160 56.287 -0.125 0.000 0.935 280 K CB -0.263 32.179 32.500 -0.097 0.000 0.715 280 K HN 0.208 nan 8.250 nan 0.000 0.439 281 V N 1.912 121.751 119.914 -0.125 0.000 2.261 281 V HA -0.251 3.869 4.120 0.001 0.000 0.246 281 V C 2.196 178.248 176.094 -0.069 0.000 1.047 281 V CA 1.706 63.936 62.300 -0.116 0.000 1.015 281 V CB -0.382 31.413 31.823 -0.048 0.000 0.642 281 V HN 0.273 nan 8.190 nan 0.000 0.446 282 I N 1.040 121.560 120.570 -0.084 0.000 2.286 282 I HA -0.228 3.943 4.170 0.001 0.000 0.248 282 I C 2.686 178.757 176.117 -0.077 0.000 1.115 282 I CA 1.761 63.021 61.300 -0.067 0.000 1.392 282 I CB -0.514 37.418 38.000 -0.114 0.000 1.065 282 I HN 0.498 nan 8.210 nan 0.000 0.418 283 S N 1.386 117.016 115.700 -0.117 0.000 2.382 283 S HA -0.141 4.330 4.470 0.001 0.000 0.228 283 S C 2.252 176.810 174.600 -0.070 0.000 1.027 283 S CA 0.868 59.006 58.200 -0.102 0.000 0.991 283 S CB -0.562 62.563 63.200 -0.126 0.000 0.823 283 S HN 0.400 nan 8.310 nan 0.000 0.469 284 A N 2.097 124.874 122.820 -0.072 0.000 1.902 284 A HA 0.162 4.483 4.320 0.001 0.000 0.217 284 A C 2.346 179.913 177.584 -0.030 0.000 1.181 284 A CA 1.390 53.392 52.037 -0.058 0.000 0.623 284 A CB -0.890 18.061 19.000 -0.082 0.000 0.818 284 A HN 0.541 nan 8.150 nan 0.000 0.443 285 L N -0.873 120.341 121.223 -0.014 0.000 2.083 285 L HA -0.185 4.156 4.340 0.001 0.000 0.209 285 L C 3.013 179.884 176.870 0.002 0.000 1.083 285 L CA 1.011 55.860 54.840 0.014 0.000 0.752 285 L CB -0.459 41.626 42.059 0.044 0.000 0.899 285 L HN 0.449 nan 8.230 nan 0.000 0.433 286 A N -0.879 121.934 122.820 -0.011 0.000 1.968 286 A HA -0.134 4.187 4.320 0.001 0.000 0.217 286 A C 2.225 179.799 177.584 -0.016 0.000 1.169 286 A CA 1.014 53.043 52.037 -0.012 0.000 0.638 286 A CB -0.211 18.777 19.000 -0.019 0.000 0.812 286 A HN 0.286 nan 8.150 nan 0.000 0.446 287 E N -0.416 119.770 120.200 -0.022 0.000 2.107 287 E HA -0.088 4.263 4.350 0.001 0.000 0.191 287 E C 1.889 178.480 176.600 -0.015 0.000 0.982 287 E CA 1.005 57.392 56.400 -0.022 0.000 0.809 287 E CB -0.237 29.445 29.700 -0.029 0.000 0.756 287 E HN 0.697 nan 8.360 nan 0.000 0.459 288 M N 0.295 119.889 119.600 -0.010 0.000 2.394 288 M HA -0.055 4.426 4.480 0.001 0.000 0.264 288 M C 1.112 177.409 176.300 -0.005 0.000 1.073 288 M CA 0.830 56.127 55.300 -0.005 0.000 1.111 288 M CB 0.264 32.866 32.600 0.004 0.000 1.401 288 M HN -0.082 nan 8.290 nan 0.000 0.448 305 P HA 0.156 nan 4.420 nan 0.000 0.230 305 P C 0.310 177.543 177.300 -0.112 0.000 1.791 305 P CA -0.018 62.989 63.100 -0.155 0.000 1.020 305 P CB -0.156 31.483 31.700 -0.102 0.000 1.977 306 Y N 1.101 121.416 120.300 0.024 0.000 2.165 306 Y HA -0.134 4.416 4.550 0.001 0.000 0.286 306 Y C 2.410 178.341 175.900 0.052 0.000 1.155 306 Y CA 1.337 59.477 58.100 0.068 0.000 1.164 306 Y CB -0.603 37.928 38.460 0.118 0.000 0.978 306 Y HN 0.132 nan 8.280 nan 0.000 0.513 307 R N 0.414 120.969 120.500 0.092 0.000 2.328 307 R HA -0.078 4.263 4.340 0.001 0.000 0.200 307 R C 0.642 176.884 176.300 -0.097 0.000 0.983 307 R CA 0.406 56.419 56.100 -0.145 0.000 1.062 307 R CB -0.193 29.859 30.300 -0.414 0.000 0.956 307 R HN 0.321 nan 8.270 nan 0.000 0.479 308 D N 0.121 120.513 120.400 -0.013 0.000 2.312 308 D HA -0.052 4.589 4.640 0.001 0.000 0.211 308 D C 0.361 176.680 176.300 0.031 0.000 0.964 308 D CA 0.863 54.857 54.000 -0.010 0.000 0.877 308 D CB 0.292 41.087 40.800 -0.008 0.000 0.924 308 D HN 0.177 nan 8.370 nan 0.000 0.515 309 S N -2.092 113.660 115.700 0.087 0.000 2.537 309 S HA 0.296 4.767 4.470 0.001 0.000 0.270 309 S C 0.707 175.455 174.600 0.246 0.000 1.142 309 S CA -0.839 57.442 58.200 0.136 0.000 0.870 309 S CB 1.649 64.921 63.200 0.120 0.000 1.112 309 S HN -0.206 nan 8.310 nan 0.000 0.466 310 V N 2.005 122.083 119.914 0.272 0.000 2.343 310 V HA -0.119 4.002 4.120 0.001 0.000 0.247 310 V C 2.380 178.638 176.094 0.272 0.000 1.051 310 V CA 2.171 64.691 62.300 0.367 0.000 1.036 310 V CB -0.975 31.007 31.823 0.264 0.000 0.654 310 V HN 0.839 nan 8.190 nan 0.000 0.451 311 L N 1.100 122.442 121.223 0.198 0.000 1.989 311 L HA -0.201 4.139 4.340 0.001 0.000 0.211 311 L C 2.717 179.701 176.870 0.190 0.000 1.071 311 L CA 2.993 57.918 54.840 0.141 0.000 0.749 311 L CB -1.102 40.953 42.059 -0.006 0.000 0.890 311 L HN 0.579 nan 8.230 nan 0.000 0.431 312 T N -4.144 110.541 114.554 0.218 0.000 2.995 312 T HA -0.211 4.139 4.350 0.001 0.000 0.269 312 T C 1.607 176.531 174.700 0.373 0.000 1.091 312 T CA 0.880 63.152 62.100 0.286 0.000 1.128 312 T CB -0.935 68.090 68.868 0.262 0.000 0.891 312 T HN 0.615 nan 8.240 nan 0.000 0.492 313 W N 1.851 123.232 121.300 0.134 0.000 2.408 313 W HA 0.196 4.857 4.660 0.001 0.000 0.311 313 W C 1.845 178.397 176.519 0.055 0.000 1.190 313 W CA -0.012 57.393 57.345 0.100 0.000 1.321 313 W CB -1.076 28.432 29.460 0.080 0.000 1.143 313 W HN 0.246 nan 8.180 nan 0.000 0.501 314 L N 0.916 122.162 121.223 0.038 0.000 2.083 314 L HA -0.073 4.268 4.340 0.001 0.000 0.209 314 L C 1.951 178.807 176.870 -0.023 0.000 1.083 314 L CA 1.924 56.679 54.840 -0.142 0.000 0.752 314 L CB -0.783 41.213 42.059 -0.106 0.000 0.899 314 L HN 0.043 nan 8.230 nan 0.000 0.433 315 L N -0.870 120.397 121.223 0.074 0.000 2.653 315 L HA 0.111 4.451 4.340 0.001 0.000 0.231 315 L C 2.266 179.168 176.870 0.053 0.000 1.153 315 L CA -0.067 54.826 54.840 0.089 0.000 0.933 315 L CB -0.485 41.683 42.059 0.182 0.000 1.175 315 L HN 0.271 nan 8.230 nan 0.000 0.473 316 R N 1.460 121.943 120.500 -0.028 0.000 2.113 316 R HA -0.230 4.111 4.340 0.001 0.000 0.244 316 R C 1.563 177.705 176.300 -0.264 0.000 1.142 316 R CA 2.090 57.989 56.100 -0.335 0.000 0.953 316 R CB -0.059 29.987 30.300 -0.423 0.000 0.860 316 R HN 0.478 nan 8.270 nan 0.000 0.438 317 E N -0.487 119.644 120.200 -0.115 0.000 2.409 317 E HA -0.136 4.215 4.350 0.001 0.000 0.198 317 E C 1.089 177.695 176.600 0.010 0.000 1.024 317 E CA 0.847 57.217 56.400 -0.051 0.000 0.861 317 E CB -0.114 29.573 29.700 -0.021 0.000 0.788 317 E HN 0.497 nan 8.360 nan 0.000 0.521 318 N N -0.105 118.614 118.700 0.031 0.000 2.280 318 N HA 0.099 4.840 4.740 0.001 0.000 0.192 318 N C 0.270 175.853 175.510 0.121 0.000 1.109 318 N CA 0.110 53.206 53.050 0.078 0.000 0.855 318 N CB 0.520 39.048 38.487 0.069 0.000 0.974 318 N HN -0.009 nan 8.380 nan 0.000 0.482 319 L N -0.155 121.139 121.223 0.119 0.000 3.168 319 L HA 0.473 4.814 4.340 0.001 0.000 0.277 319 L C 0.601 177.594 176.870 0.205 0.000 1.308 319 L CA -0.683 54.280 54.840 0.205 0.000 0.976 319 L CB 0.821 43.076 42.059 0.327 0.000 1.383 319 L HN -0.020 nan 8.230 nan 0.000 0.572 320 G N -1.151 107.723 108.800 0.123 0.000 2.601 320 G HA2 0.432 4.393 3.960 0.001 0.000 0.317 320 G HA3 0.432 4.393 3.960 0.001 0.000 0.317 320 G C 0.927 175.887 174.900 0.101 0.000 1.246 320 G CA 0.088 45.260 45.100 0.121 0.000 1.012 320 G HN 0.150 nan 8.290 nan 0.000 0.494 321 G N -0.360 108.490 108.800 0.082 0.000 2.475 321 G HA2 -0.263 3.698 3.960 0.001 0.000 0.220 321 G HA3 -0.263 3.698 3.960 0.001 0.000 0.220 321 G C 1.379 176.283 174.900 0.006 0.000 1.125 321 G CA 1.359 46.486 45.100 0.044 0.000 0.755 321 G HN 0.788 nan 8.290 nan 0.000 0.565 322 N N -0.505 118.198 118.700 0.005 0.000 2.376 322 N HA 0.050 4.791 4.740 0.001 0.000 0.177 322 N C 0.884 176.400 175.510 0.010 0.000 1.024 322 N CA 0.285 53.296 53.050 -0.066 0.000 0.893 322 N CB 0.010 38.479 38.487 -0.030 0.000 0.980 322 N HN 0.151 nan 8.380 nan 0.000 0.439 323 S N 0.339 116.093 115.700 0.089 0.000 2.600 323 S HA 0.219 4.690 4.470 0.001 0.000 0.265 323 S C 0.089 174.720 174.600 0.051 0.000 1.325 323 S CA -0.429 57.857 58.200 0.143 0.000 1.002 323 S CB 0.784 64.064 63.200 0.132 0.000 0.921 323 S HN 0.232 nan 8.310 nan 0.000 0.554 324 R N 1.482 121.992 120.500 0.017 0.000 2.534 324 R HA 0.547 4.888 4.340 0.001 0.000 0.301 324 R C -0.468 175.844 176.300 0.019 0.000 0.961 324 R CA -0.492 55.545 56.100 -0.104 0.000 0.871 324 R CB 1.662 31.730 30.300 -0.387 0.000 1.170 324 R HN 0.880 nan 8.270 nan 0.000 0.446 325 T N -1.415 113.171 114.554 0.053 0.000 2.906 325 T HA 0.870 5.221 4.350 0.001 0.000 0.295 325 T C -0.706 174.072 174.700 0.129 0.000 1.061 325 T CA -0.877 61.301 62.100 0.129 0.000 1.000 325 T CB 2.373 71.375 68.868 0.224 0.000 1.103 325 T HN 0.582 nan 8.240 nan 0.000 0.486 326 A N 2.683 125.605 122.820 0.169 0.000 2.515 326 A HA 0.837 5.158 4.320 0.001 0.000 0.298 326 A C -0.897 176.830 177.584 0.239 0.000 1.059 326 A CA -1.020 51.114 52.037 0.162 0.000 0.698 326 A CB 1.992 21.058 19.000 0.110 0.000 1.289 326 A HN 1.123 nan 8.150 nan 0.000 0.404 327 M N 2.266 121.989 119.600 0.205 0.000 2.393 327 M HA 0.647 5.128 4.480 0.001 0.000 0.299 327 M C -2.038 174.354 176.300 0.154 0.000 1.103 327 M CA -0.599 54.836 55.300 0.225 0.000 0.910 327 M CB 2.003 34.712 32.600 0.180 0.000 1.659 327 M HN 0.414 nan 8.290 nan 0.000 0.445 328 V N 4.019 124.030 119.914 0.163 0.000 2.350 328 V HA 0.677 4.798 4.120 0.001 0.000 0.285 328 V C -0.167 175.998 176.094 0.119 0.000 1.014 328 V CA -0.765 61.609 62.300 0.125 0.000 0.831 328 V CB 1.177 33.076 31.823 0.127 0.000 1.000 328 V HN 0.909 nan 8.190 nan 0.000 0.433 329 A N 4.335 127.183 122.820 0.048 0.000 2.252 329 A HA 0.827 5.148 4.320 0.001 0.000 0.309 329 A C 0.513 178.118 177.584 0.036 0.000 1.285 329 A CA -0.162 51.919 52.037 0.072 0.000 0.900 329 A CB 0.566 19.554 19.000 -0.020 0.000 1.157 329 A HN 1.220 nan 8.150 nan 0.000 0.536 330 A N 3.080 125.937 122.820 0.062 0.000 2.388 330 A HA 0.649 4.970 4.320 0.001 0.000 0.257 330 A C -0.247 177.341 177.584 0.008 0.000 1.095 330 A CA -0.092 51.964 52.037 0.032 0.000 0.791 330 A CB 0.021 19.040 19.000 0.031 0.000 1.029 330 A HN 0.876 nan 8.150 nan 0.000 0.489 331 L N 1.866 123.087 121.223 -0.003 0.000 2.385 331 L HA 0.474 4.815 4.340 0.001 0.000 0.273 331 L C 0.412 177.274 176.870 -0.013 0.000 0.990 331 L CA -0.602 54.232 54.840 -0.009 0.000 0.821 331 L CB 2.053 44.108 42.059 -0.006 0.000 1.279 331 L HN 0.709 nan 8.230 nan 0.000 0.412 332 S N 3.198 118.897 115.700 -0.001 0.000 2.565 332 S HA 0.379 4.850 4.470 0.001 0.000 0.276 332 S C -1.532 173.072 174.600 0.007 0.000 1.326 332 S CA -1.039 57.169 58.200 0.013 0.000 1.045 332 S CB 1.022 64.247 63.200 0.042 0.000 0.918 332 S HN 0.570 nan 8.310 nan 0.000 0.505 333 P HA 0.203 nan 4.420 nan 0.000 0.245 333 P C 0.138 177.464 177.300 0.045 0.000 1.203 333 P CA 0.116 63.147 63.100 -0.116 0.000 0.792 333 P CB -0.074 31.346 31.700 -0.466 0.000 0.997 334 A N 1.644 124.569 122.820 0.175 0.000 2.388 334 A HA 0.175 4.495 4.320 0.001 0.000 0.257 334 A C 1.186 178.887 177.584 0.196 0.000 1.095 334 A CA -0.092 52.104 52.037 0.266 0.000 0.791 334 A CB 0.155 19.322 19.000 0.278 0.000 1.029 334 A HN 0.033 nan 8.150 nan 0.000 0.489 335 D N 1.991 122.504 120.400 0.188 0.000 2.123 335 D HA -0.285 4.355 4.640 0.001 0.000 0.196 335 D C 1.464 177.853 176.300 0.148 0.000 0.992 335 D CA 1.939 56.031 54.000 0.154 0.000 0.833 335 D CB -0.821 40.041 40.800 0.104 0.000 0.954 335 D HN 0.699 nan 8.370 nan 0.000 0.455 336 I N -2.586 118.056 120.570 0.119 0.000 2.700 336 I HA -0.065 4.106 4.170 0.001 0.000 0.261 336 I C 0.674 176.859 176.117 0.113 0.000 1.219 336 I CA 1.080 62.440 61.300 0.100 0.000 1.463 336 I CB -0.386 37.656 38.000 0.069 0.000 1.092 336 I HN -0.173 nan 8.210 nan 0.000 0.452 337 N N 0.022 118.799 118.700 0.128 0.000 2.234 337 N HA 0.031 4.772 4.740 0.001 0.000 0.227 337 N C 1.086 176.666 175.510 0.117 0.000 1.151 337 N CA -0.131 52.980 53.050 0.102 0.000 0.865 337 N CB 0.043 38.573 38.487 0.071 0.000 1.066 337 N HN 0.492 nan 8.380 nan 0.000 0.515 338 Y N 2.441 122.775 120.300 0.056 0.000 2.062 338 Y HA -0.334 4.216 4.550 0.001 0.000 0.276 338 Y C 1.613 177.550 175.900 0.060 0.000 1.189 338 Y CA 2.023 60.160 58.100 0.062 0.000 1.130 338 Y CB 0.025 38.523 38.460 0.063 0.000 0.959 338 Y HN 0.028 nan 8.280 nan 0.000 0.499 339 D N -0.066 120.344 120.400 0.016 0.000 2.104 339 D HA -0.181 4.459 4.640 0.001 0.000 0.194 339 D C 2.021 178.259 176.300 -0.104 0.000 0.994 339 D CA 1.643 55.596 54.000 -0.077 0.000 0.830 339 D CB -0.253 40.592 40.800 0.075 0.000 0.959 339 D HN 0.507 nan 8.370 nan 0.000 0.452 340 E N 0.233 120.407 120.200 -0.044 0.000 2.107 340 E HA -0.069 4.282 4.350 0.001 0.000 0.191 340 E C 2.200 178.765 176.600 -0.059 0.000 0.982 340 E CA 0.717 57.094 56.400 -0.038 0.000 0.809 340 E CB -0.418 29.271 29.700 -0.018 0.000 0.756 340 E HN 0.255 nan 8.360 nan 0.000 0.459 341 T N 1.981 116.488 114.554 -0.077 0.000 2.821 341 T HA -0.131 4.220 4.350 0.001 0.000 0.267 341 T C 1.889 176.506 174.700 -0.138 0.000 1.046 341 T CA 0.820 62.873 62.100 -0.078 0.000 1.139 341 T CB -0.229 68.614 68.868 -0.042 0.000 0.871 341 T HN 0.033 nan 8.240 nan 0.000 0.454 342 L N 1.209 122.285 121.223 -0.246 0.000 2.046 342 L HA 0.027 4.368 4.340 0.001 0.000 0.208 342 L C 2.582 179.370 176.870 -0.137 0.000 1.077 342 L CA 1.742 56.434 54.840 -0.246 0.000 0.747 342 L CB -1.086 40.720 42.059 -0.422 0.000 0.896 342 L HN 0.179 nan 8.230 nan 0.000 0.432 343 S N -1.608 114.041 115.700 -0.086 0.000 2.370 343 S HA -0.213 4.258 4.470 0.001 0.000 0.226 343 S C 1.925 176.551 174.600 0.044 0.000 1.033 343 S CA 1.956 60.157 58.200 0.001 0.000 1.011 343 S CB -0.463 62.750 63.200 0.022 0.000 0.852 343 S HN 0.664 nan 8.310 nan 0.000 0.457 344 T N 2.597 117.171 114.554 0.033 0.000 2.746 344 T HA 0.028 4.379 4.350 0.001 0.000 0.267 344 T C 1.733 176.418 174.700 -0.025 0.000 1.039 344 T CA 1.419 63.582 62.100 0.106 0.000 1.142 344 T CB -0.386 68.537 68.868 0.091 0.000 0.866 344 T HN 0.313 nan 8.240 nan 0.000 0.444 345 L N 0.291 121.403 121.223 -0.185 0.000 2.046 345 L HA -0.089 4.252 4.340 0.001 0.000 0.208 345 L C 2.873 179.522 176.870 -0.368 0.000 1.077 345 L CA 1.414 56.008 54.840 -0.411 0.000 0.747 345 L CB -0.403 41.138 42.059 -0.864 0.000 0.896 345 L HN 0.148 nan 8.230 nan 0.000 0.432 346 R N -1.421 118.944 120.500 -0.224 0.000 2.092 346 R HA -0.198 4.142 4.340 0.001 0.000 0.231 346 R C 2.264 178.587 176.300 0.038 0.000 1.119 346 R CA 1.524 57.624 56.100 -0.000 0.000 0.970 346 R CB -0.432 29.915 30.300 0.079 0.000 0.864 346 R HN 0.294 nan 8.270 nan 0.000 0.440 347 Y N 0.998 121.231 120.300 -0.111 0.000 2.145 347 Y HA -0.206 4.345 4.550 0.001 0.000 0.286 347 Y C 2.285 178.054 175.900 -0.218 0.000 1.145 347 Y CA 1.510 59.493 58.100 -0.194 0.000 1.148 347 Y CB -0.187 38.062 38.460 -0.351 0.000 0.981 347 Y HN 0.047 nan 8.280 nan 0.000 0.507 348 A N -0.382 122.439 122.820 0.001 0.000 1.930 348 A HA -0.202 4.118 4.320 0.001 0.000 0.217 348 A C 1.870 179.548 177.584 0.156 0.000 1.175 348 A CA 1.948 53.969 52.037 -0.026 0.000 0.627 348 A CB -0.944 17.923 19.000 -0.223 0.000 0.815 348 A HN 0.591 nan 8.150 nan 0.000 0.443 349 D N -0.673 119.877 120.400 0.250 0.000 2.117 349 D HA -0.116 4.525 4.640 0.001 0.000 0.198 349 D C 2.179 178.521 176.300 0.070 0.000 0.982 349 D CA 1.149 55.302 54.000 0.255 0.000 0.828 349 D CB -0.120 40.849 40.800 0.282 0.000 0.967 349 D HN 0.393 nan 8.370 nan 0.000 0.464 350 R N -0.131 120.349 120.500 -0.033 0.000 2.115 350 R HA 0.055 4.396 4.340 0.001 0.000 0.230 350 R C 2.004 178.211 176.300 -0.154 0.000 1.111 350 R CA 0.974 57.007 56.100 -0.112 0.000 0.976 350 R CB -0.240 29.944 30.300 -0.192 0.000 0.870 350 R HN 0.119 nan 8.270 nan 0.000 0.445 351 A N 1.353 124.050 122.820 -0.205 0.000 2.264 351 A HA -0.050 4.270 4.320 0.001 0.000 0.207 351 A C 0.270 177.815 177.584 -0.065 0.000 1.196 351 A CA 0.755 52.681 52.037 -0.184 0.000 0.778 351 A CB -0.171 18.699 19.000 -0.216 0.000 0.779 351 A HN 0.169 nan 8.150 nan 0.000 0.483 352 K N 0.000 120.383 120.400 -0.029 0.000 2.780 352 K HA 0.000 4.321 4.320 0.001 0.000 0.191 352 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 352 K CB 0.000 32.519 32.500 0.032 0.000 1.064 352 K HN 0.000 nan 8.250 nan 0.000 0.543