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 2bwp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDYNLALDKA IQKLHDEGRY RTFIDIEREK GAFPKAQWNR PDGGKQDITV DATA SEQUENCE WCGNDYLGMG QHPVVLAAMH EALEAVGAGS GGTRNISGTT AYHRRLEAEI DATA SEQUENCE AGLHQKEAAL VFSSAYNAND ATLSTLRVLF PGLIIYSDSL NHASMIEGIK DATA SEQUENCE RNAGPKRIFR HNDVAHLREL IAADDPAAPK LIAFESVYSM DGDFGPIKEI DATA SEQUENCE CDIAEEFGAL TYIDEVHAVG MYGPRGAGVA ERDGLMHRID IFNGTLAKAY DATA SEQUENCE GVFGGYIAAS ARMVDAVRSY APGFIFSTSL PPAIAAGAQA SIAFLKTAEG DATA SEQUENCE QKLRDAQQMH AKVLKMRLKA LGMPIIDHGS HIVPVVIGDP VHTKAVSDML DATA SEQUENCE LSDYGVYVQP INFPTVPRGT ERLRFTPSPV HDLKQIDGLV HAMDLLWA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.136 176.300 -0.274 0.000 1.140 1 M CA 0.000 55.145 55.300 -0.259 0.000 0.988 1 M CB 0.000 32.325 32.600 -0.459 0.000 1.302 2 D N 0.714 120.976 120.400 -0.231 0.000 2.453 2 D HA 0.517 5.103 4.640 -0.090 0.000 0.238 2 D C -0.149 176.068 176.300 -0.139 0.000 1.088 2 D CA -0.241 53.675 54.000 -0.140 0.000 0.854 2 D CB 0.727 41.502 40.800 -0.041 0.000 1.076 2 D HN 0.584 nan 8.370 nan 0.000 0.533 3 Y N 2.056 122.360 120.300 0.007 0.000 2.224 3 Y HA -0.165 4.331 4.550 -0.090 0.000 0.289 3 Y C 2.054 177.960 175.900 0.011 0.000 1.146 3 Y CA 0.839 58.944 58.100 0.009 0.000 1.182 3 Y CB -0.210 38.255 38.460 0.008 0.000 0.983 3 Y HN 0.428 nan 8.280 nan 0.000 0.524 4 N N 0.144 118.938 118.700 0.157 0.000 2.166 4 N HA -0.151 4.535 4.740 -0.090 0.000 0.186 4 N C 1.907 177.451 175.510 0.056 0.000 1.019 4 N CA 1.034 54.141 53.050 0.094 0.000 0.856 4 N CB -0.651 37.881 38.487 0.075 0.000 0.993 4 N HN 0.307 nan 8.380 nan 0.000 0.426 5 L N 1.246 122.488 121.223 0.032 0.000 1.989 5 L HA -0.102 4.184 4.340 -0.090 0.000 0.211 5 L C 2.108 178.989 176.870 0.017 0.000 1.071 5 L CA 1.874 56.722 54.840 0.014 0.000 0.749 5 L CB -0.897 41.157 42.059 -0.009 0.000 0.890 5 L HN 0.132 nan 8.230 nan 0.000 0.431 6 A N -0.663 122.164 122.820 0.012 0.000 1.933 6 A HA -0.157 4.109 4.320 -0.090 0.000 0.218 6 A C 2.258 179.866 177.584 0.041 0.000 1.175 6 A CA 1.932 53.979 52.037 0.017 0.000 0.628 6 A CB -0.884 18.119 19.000 0.005 0.000 0.814 6 A HN 0.540 nan 8.150 nan 0.000 0.444 7 L N -0.594 120.664 121.223 0.058 0.000 1.976 7 L HA -0.213 4.073 4.340 -0.090 0.000 0.209 7 L C 2.286 179.189 176.870 0.054 0.000 1.071 7 L CA 1.618 56.495 54.840 0.061 0.000 0.746 7 L CB -0.821 41.280 42.059 0.070 0.000 0.890 7 L HN 0.295 nan 8.230 nan 0.000 0.432 8 D N 0.315 120.746 120.400 0.051 0.000 2.133 8 D HA -0.226 4.360 4.640 -0.090 0.000 0.192 8 D C 2.178 178.507 176.300 0.049 0.000 1.001 8 D CA 1.422 55.452 54.000 0.050 0.000 0.844 8 D CB -0.142 40.681 40.800 0.037 0.000 0.944 8 D HN 0.256 nan 8.370 nan 0.000 0.447 9 K N 0.298 120.720 120.400 0.037 0.000 2.032 9 K HA -0.097 4.168 4.320 -0.090 0.000 0.209 9 K C 2.174 178.796 176.600 0.036 0.000 1.048 9 K CA 1.218 57.524 56.287 0.032 0.000 0.927 9 K CB -0.174 32.338 32.500 0.020 0.000 0.712 9 K HN 0.061 nan 8.250 nan 0.000 0.441 10 A N 1.596 124.438 122.820 0.037 0.000 1.908 10 A HA -0.166 4.100 4.320 -0.090 0.000 0.218 10 A C 2.062 179.667 177.584 0.035 0.000 1.181 10 A CA 1.338 53.397 52.037 0.035 0.000 0.627 10 A CB -0.509 18.514 19.000 0.038 0.000 0.818 10 A HN 0.157 nan 8.150 nan 0.000 0.445 11 I N -0.836 119.763 120.570 0.047 0.000 2.286 11 I HA -0.196 3.920 4.170 -0.090 0.000 0.245 11 I C 2.678 178.800 176.117 0.009 0.000 1.104 11 I CA 1.753 63.080 61.300 0.045 0.000 1.397 11 I CB -1.080 36.980 38.000 0.100 0.000 1.072 11 I HN 0.404 nan 8.210 nan 0.000 0.417 12 Q N 1.981 121.831 119.800 0.083 0.000 2.096 12 Q HA -0.243 4.043 4.340 -0.090 0.000 0.204 12 Q C 2.160 178.211 176.000 0.084 0.000 0.982 12 Q CA 1.869 57.752 55.803 0.134 0.000 0.850 12 Q CB -0.400 28.391 28.738 0.088 0.000 0.901 12 Q HN 0.336 nan 8.270 nan 0.000 0.422 13 K N -0.484 119.942 120.400 0.044 0.000 2.113 13 K HA -0.170 4.096 4.320 -0.090 0.000 0.208 13 K C 1.909 178.524 176.600 0.026 0.000 1.047 13 K CA 1.460 57.767 56.287 0.032 0.000 0.928 13 K CB -0.181 32.334 32.500 0.025 0.000 0.716 13 K HN 0.319 nan 8.250 nan 0.000 0.446 14 L N -0.122 121.095 121.223 -0.009 0.000 2.056 14 L HA -0.174 4.112 4.340 -0.090 0.000 0.207 14 L C 2.543 179.420 176.870 0.013 0.000 1.078 14 L CA 0.956 55.788 54.840 -0.013 0.000 0.749 14 L CB -0.689 41.353 42.059 -0.028 0.000 0.901 14 L HN 0.269 nan 8.230 nan 0.000 0.433 15 H N 0.075 119.208 119.070 0.105 0.000 2.353 15 H HA -0.149 4.353 4.556 -0.090 0.000 0.300 15 H C 1.792 177.139 175.328 0.031 0.000 1.090 15 H CA 1.507 57.579 56.048 0.040 0.000 1.327 15 H CB -0.296 29.436 29.762 -0.051 0.000 1.383 15 H HN 0.354 nan 8.280 nan 0.000 0.508 16 D N 0.727 121.208 120.400 0.135 0.000 2.178 16 D HA -0.108 4.478 4.640 -0.090 0.000 0.201 16 D C 1.663 177.994 176.300 0.052 0.000 0.980 16 D CA 0.894 54.937 54.000 0.073 0.000 0.842 16 D CB -0.138 40.690 40.800 0.047 0.000 0.948 16 D HN 0.531 nan 8.370 nan 0.000 0.472 17 E N -0.803 119.429 120.200 0.053 0.000 2.474 17 E HA 0.199 4.495 4.350 -0.090 0.000 0.194 17 E C 1.138 177.772 176.600 0.057 0.000 1.041 17 E CA 0.301 56.722 56.400 0.035 0.000 0.874 17 E CB 0.476 30.188 29.700 0.020 0.000 0.914 17 E HN 0.241 nan 8.360 nan 0.000 0.498 18 G N 2.374 111.226 108.800 0.087 0.000 2.148 18 G HA2 -0.362 3.543 3.960 -0.090 0.000 0.254 18 G HA3 -0.362 3.543 3.960 -0.090 0.000 0.254 18 G C 0.819 175.788 174.900 0.116 0.000 0.981 18 G CA 0.656 45.817 45.100 0.102 0.000 0.670 18 G HN 0.406 nan 8.290 nan 0.000 0.528 19 R N -1.003 119.568 120.500 0.118 0.000 2.546 19 R HA 0.394 4.680 4.340 -0.090 0.000 0.320 19 R C 0.550 176.906 176.300 0.093 0.000 1.021 19 R CA -0.621 55.545 56.100 0.110 0.000 1.088 19 R CB 0.186 30.560 30.300 0.124 0.000 1.278 19 R HN 0.363 nan 8.270 nan 0.000 0.557 20 Y N 2.528 122.815 120.300 -0.021 0.000 2.465 20 Y HA 0.166 4.663 4.550 -0.090 0.000 0.331 20 Y C -0.252 175.631 175.900 -0.028 0.000 1.102 20 Y CA -0.261 57.785 58.100 -0.089 0.000 1.358 20 Y CB 0.606 38.958 38.460 -0.180 0.000 1.213 20 Y HN 0.014 nan 8.280 nan 0.000 0.525 21 R N 4.066 124.299 120.500 -0.445 0.000 2.265 21 R HA 0.311 4.597 4.340 -0.090 0.000 0.319 21 R C -0.614 175.476 176.300 -0.349 0.000 1.006 21 R CA -0.514 55.436 56.100 -0.250 0.000 0.880 21 R CB 1.022 31.228 30.300 -0.157 0.000 1.077 21 R HN 0.614 nan 8.270 nan 0.000 0.454 22 T N 4.586 119.115 114.554 -0.042 0.000 2.744 22 T HA 0.331 4.626 4.350 -0.090 0.000 0.291 22 T C -0.338 174.418 174.700 0.093 0.000 0.957 22 T CA -0.339 61.757 62.100 -0.008 0.000 1.002 22 T CB 0.230 69.171 68.868 0.121 0.000 0.919 22 T HN 0.155 nan 8.240 nan 0.000 0.468 23 F N 2.859 122.839 119.950 0.050 0.000 2.382 23 F HA 0.437 4.909 4.527 -0.090 0.000 0.331 23 F C 0.618 176.438 175.800 0.033 0.000 1.121 23 F CA -1.817 56.204 58.000 0.036 0.000 1.183 23 F CB 0.293 39.308 39.000 0.025 0.000 1.207 23 F HN 0.245 nan 8.300 nan 0.000 0.555 24 I N 2.256 122.940 120.570 0.190 0.000 2.354 24 I HA 0.123 4.239 4.170 -0.090 0.000 0.292 24 I C -0.057 176.077 176.117 0.029 0.000 0.989 24 I CA -0.692 60.602 61.300 -0.011 0.000 1.188 24 I CB 1.105 38.824 38.000 -0.468 0.000 1.342 24 I HN 0.461 nan 8.210 nan 0.000 0.457 25 D N 8.129 128.622 120.400 0.156 0.000 2.347 25 D HA 0.407 4.993 4.640 -0.090 0.000 0.235 25 D C -0.438 175.956 176.300 0.157 0.000 1.149 25 D CA -0.148 53.937 54.000 0.140 0.000 0.850 25 D CB 0.903 41.791 40.800 0.148 0.000 1.061 25 D HN 0.507 nan 8.370 nan 0.000 0.487 26 I N -0.294 120.316 120.570 0.067 0.000 3.002 26 I HA 0.597 4.713 4.170 -0.090 0.000 0.310 26 I C -1.039 175.111 176.117 0.055 0.000 1.087 26 I CA -0.874 60.467 61.300 0.068 0.000 1.017 26 I CB 2.492 40.495 38.000 0.004 0.000 1.226 26 I HN 0.048 nan 8.210 nan 0.000 0.443 27 E N 2.975 123.214 120.200 0.065 0.000 2.316 27 E HA 0.383 4.679 4.350 -0.090 0.000 0.254 27 E C -1.356 175.289 176.600 0.075 0.000 0.902 27 E CA -0.733 55.703 56.400 0.060 0.000 0.801 27 E CB 1.833 31.567 29.700 0.058 0.000 1.270 27 E HN 0.474 nan 8.360 nan 0.000 0.414 28 R N 1.852 122.391 120.500 0.065 0.000 2.537 28 R HA 0.057 4.343 4.340 -0.090 0.000 0.280 28 R C 0.190 176.643 176.300 0.255 0.000 1.058 28 R CA 0.109 56.263 56.100 0.090 0.000 1.057 28 R CB 0.722 30.946 30.300 -0.126 0.000 0.973 28 R HN 0.497 nan 8.270 nan 0.000 0.438 29 E N 3.794 124.163 120.200 0.281 0.000 1.996 29 E HA 0.002 4.298 4.350 -0.090 0.000 0.280 29 E C -0.575 176.150 176.600 0.209 0.000 1.092 29 E CA -0.607 55.921 56.400 0.214 0.000 0.862 29 E CB 0.509 30.290 29.700 0.135 0.000 1.066 29 E HN 0.246 nan 8.360 nan 0.000 0.396 30 K N 3.105 123.564 120.400 0.099 0.000 2.484 30 K HA 0.058 4.324 4.320 -0.090 0.000 0.280 30 K C 0.767 177.218 176.600 -0.247 0.000 1.013 30 K CA 1.051 57.211 56.287 -0.213 0.000 1.029 30 K CB 0.541 32.950 32.500 -0.152 0.000 0.902 30 K HN 0.548 nan 8.250 nan 0.000 0.481 31 G N 1.876 110.413 108.800 -0.438 0.000 2.195 31 G HA2 -0.231 3.675 3.960 -0.090 0.000 0.246 31 G HA3 -0.231 3.675 3.960 -0.090 0.000 0.246 31 G C 0.508 175.307 174.900 -0.168 0.000 0.984 31 G CA 0.225 45.165 45.100 -0.267 0.000 0.633 31 G HN 1.332 nan 8.290 nan 0.000 0.525 32 A N -0.423 122.333 122.820 -0.108 0.000 2.630 32 A HA 0.692 4.958 4.320 -0.090 0.000 0.287 32 A C 0.415 178.083 177.584 0.141 0.000 1.040 32 A CA -0.340 51.705 52.037 0.013 0.000 0.971 32 A CB 0.270 19.290 19.000 0.033 0.000 1.241 32 A HN 0.515 nan 8.150 nan 0.000 0.558 33 F N 1.022 120.939 119.950 -0.056 0.000 2.642 33 F HA 0.130 4.602 4.527 -0.090 0.000 0.371 33 F C -1.299 174.405 175.800 -0.160 0.000 1.120 33 F CA -0.663 57.283 58.000 -0.091 0.000 1.331 33 F CB 0.187 39.140 39.000 -0.078 0.000 1.044 33 F HN 0.163 nan 8.300 nan 0.000 0.594 34 P HA 0.021 nan 4.420 nan 0.000 0.258 34 P C -0.018 177.239 177.300 -0.071 0.000 1.416 34 P CA -0.094 62.894 63.100 -0.187 0.000 0.927 34 P CB 0.084 31.449 31.700 -0.558 0.000 1.444 35 K N 1.200 121.621 120.400 0.035 0.000 2.436 35 K HA 0.424 4.690 4.320 -0.090 0.000 0.275 35 K C -0.374 176.283 176.600 0.095 0.000 0.999 35 K CA -0.096 56.235 56.287 0.074 0.000 0.980 35 K CB 0.221 32.772 32.500 0.086 0.000 0.919 35 K HN 0.057 nan 8.250 nan 0.000 0.484 36 A N 3.320 126.199 122.820 0.098 0.000 2.587 36 A HA 0.264 4.530 4.320 -0.090 0.000 0.293 36 A C -1.615 176.044 177.584 0.125 0.000 1.087 36 A CA -0.777 51.321 52.037 0.102 0.000 0.692 36 A CB 1.545 20.591 19.000 0.077 0.000 1.291 36 A HN 0.746 nan 8.150 nan 0.000 0.407 37 Q N 0.759 120.628 119.800 0.116 0.000 2.274 37 Q HA 0.364 4.650 4.340 -0.090 0.000 0.256 37 Q C -1.334 174.772 176.000 0.176 0.000 0.927 37 Q CA -0.429 55.447 55.803 0.122 0.000 0.939 37 Q CB 0.853 29.637 28.738 0.076 0.000 1.201 37 Q HN 0.705 nan 8.270 nan 0.000 0.426 38 W N 6.072 127.366 121.300 -0.011 0.000 2.335 38 W HA 0.323 4.929 4.660 -0.090 0.000 0.307 38 W C -1.128 175.374 176.519 -0.028 0.000 1.117 38 W CA -1.083 56.236 57.345 -0.043 0.000 1.228 38 W CB 0.710 30.137 29.460 -0.055 0.000 1.240 38 W HN 0.543 nan 8.180 nan 0.000 0.468 39 N N 7.041 125.732 118.700 -0.015 0.000 2.555 39 N HA 0.140 4.826 4.740 -0.090 0.000 0.244 39 N C 0.100 175.369 175.510 -0.401 0.000 1.114 39 N CA -0.103 52.829 53.050 -0.195 0.000 0.963 39 N CB 0.382 38.850 38.487 -0.032 0.000 1.276 39 N HN 0.348 nan 8.380 nan 0.000 0.510 40 R N 1.679 121.682 120.500 -0.828 0.000 2.694 40 R HA 0.067 4.353 4.340 -0.090 0.000 0.268 40 R C -1.213 174.925 176.300 -0.271 0.000 1.061 40 R CA -1.123 54.469 56.100 -0.847 0.000 1.133 40 R CB 0.241 29.923 30.300 -1.031 0.000 1.020 40 R HN 0.258 nan 8.270 nan 0.000 0.475 41 P HA -0.153 nan 4.420 nan 0.000 0.223 41 P C 0.267 177.540 177.300 -0.046 0.000 1.144 41 P CA 1.178 64.276 63.100 -0.004 0.000 0.783 41 P CB 0.081 31.822 31.700 0.067 0.000 0.771 42 D N -2.112 118.231 120.400 -0.096 0.000 2.339 42 D HA 0.099 4.684 4.640 -0.090 0.000 0.217 42 D C 1.449 177.692 176.300 -0.095 0.000 1.050 42 D CA 0.611 54.560 54.000 -0.084 0.000 0.856 42 D CB -0.679 40.069 40.800 -0.088 0.000 0.922 42 D HN 0.215 nan 8.370 nan 0.000 0.518 43 G N -0.783 107.944 108.800 -0.122 0.000 2.176 43 G HA2 -0.131 3.775 3.960 -0.090 0.000 0.232 43 G HA3 -0.131 3.775 3.960 -0.090 0.000 0.232 43 G C 0.623 175.443 174.900 -0.133 0.000 0.986 43 G CA -0.030 45.006 45.100 -0.107 0.000 0.643 43 G HN 0.775 nan 8.290 nan 0.000 0.522 44 G N -0.332 108.355 108.800 -0.189 0.000 2.528 44 G HA2 0.590 4.496 3.960 -0.090 0.000 0.289 44 G HA3 0.590 4.496 3.960 -0.090 0.000 0.289 44 G C -0.308 174.442 174.900 -0.250 0.000 1.192 44 G CA -0.389 44.594 45.100 -0.195 0.000 0.921 44 G HN 0.377 nan 8.290 nan 0.000 0.512 45 K N -0.135 120.155 120.400 -0.184 0.000 2.324 45 K HA 0.445 4.711 4.320 -0.090 0.000 0.253 45 K C -0.756 175.778 176.600 -0.110 0.000 0.932 45 K CA -0.496 55.700 56.287 -0.151 0.000 0.799 45 K CB 2.333 34.788 32.500 -0.074 0.000 1.154 45 K HN 0.562 nan 8.250 nan 0.000 0.425 46 Q N 2.300 122.062 119.800 -0.063 0.000 2.289 46 Q HA 0.205 4.491 4.340 -0.090 0.000 0.270 46 Q C -1.632 174.458 176.000 0.148 0.000 1.038 46 Q CA -0.745 55.085 55.803 0.044 0.000 0.812 46 Q CB 1.712 30.485 28.738 0.058 0.000 1.300 46 Q HN 0.520 nan 8.270 nan 0.000 0.427 47 D N 3.611 124.090 120.400 0.132 0.000 2.390 47 D HA 0.314 4.900 4.640 -0.090 0.000 0.249 47 D C -0.185 176.233 176.300 0.197 0.000 1.144 47 D CA 0.478 54.566 54.000 0.147 0.000 0.880 47 D CB 0.560 41.427 40.800 0.112 0.000 1.182 47 D HN 0.463 nan 8.370 nan 0.000 0.451 48 I N -2.013 118.680 120.570 0.205 0.000 3.145 48 I HA 0.604 4.720 4.170 -0.090 0.000 0.313 48 I C -0.727 175.507 176.117 0.194 0.000 1.122 48 I CA -0.911 60.524 61.300 0.225 0.000 0.987 48 I CB 2.400 40.539 38.000 0.232 0.000 1.236 48 I HN 0.008 nan 8.210 nan 0.000 0.453 49 T N 2.558 117.253 114.554 0.236 0.000 2.770 49 T HA 0.440 4.736 4.350 -0.090 0.000 0.283 49 T C -0.254 174.569 174.700 0.204 0.000 0.988 49 T CA -0.410 61.796 62.100 0.175 0.000 0.957 49 T CB 1.466 70.466 68.868 0.219 0.000 0.930 49 T HN 0.396 nan 8.240 nan 0.000 0.443 50 V N 3.988 123.955 119.914 0.088 0.000 2.470 50 V HA 0.132 4.198 4.120 -0.090 0.000 0.276 50 V C -0.101 176.012 176.094 0.031 0.000 1.040 50 V CA 0.122 62.492 62.300 0.117 0.000 1.008 50 V CB 0.523 32.370 31.823 0.040 0.000 0.990 50 V HN 1.023 nan 8.190 nan 0.000 0.477 51 W N 3.027 124.370 121.300 0.073 0.000 2.702 51 W HA 0.267 4.872 4.660 -0.091 0.000 0.369 51 W C 1.368 177.831 176.519 -0.094 0.000 0.987 51 W CA -0.301 57.083 57.345 0.064 0.000 1.702 51 W CB 0.816 30.402 29.460 0.210 0.000 1.138 51 W HN 0.819 nan 8.180 nan 0.000 0.552 52 C N -2.731 116.539 119.300 -0.049 0.000 3.785 52 C HA 0.625 5.031 4.460 -0.090 0.000 0.312 52 C C 1.417 176.317 174.990 -0.150 0.000 1.566 52 C CA -0.084 58.829 59.018 -0.174 0.000 1.837 52 C CB -1.044 26.444 27.740 -0.419 0.000 2.826 52 C HN 0.073 nan 8.230 nan 0.000 0.667 53 G N 1.251 109.979 108.800 -0.120 0.000 2.636 53 G HA2 0.326 4.231 3.960 -0.090 0.000 0.246 53 G HA3 0.326 4.231 3.960 -0.090 0.000 0.246 53 G C 0.337 175.094 174.900 -0.240 0.000 1.216 53 G CA -0.044 44.967 45.100 -0.149 0.000 0.854 53 G HN 0.379 nan 8.290 nan 0.000 0.572 54 N N -0.825 117.675 118.700 -0.332 0.000 2.203 54 N HA 0.039 4.725 4.740 -0.090 0.000 0.207 54 N C 0.181 175.321 175.510 -0.618 0.000 1.130 54 N CA -0.161 52.469 53.050 -0.700 0.000 0.861 54 N CB 0.718 38.939 38.487 -0.444 0.000 1.005 54 N HN 0.546 nan 8.380 nan 0.000 0.507 55 D N -0.012 120.216 120.400 -0.286 0.000 2.801 55 D HA -0.016 4.570 4.640 -0.090 0.000 0.232 55 D C 0.643 176.943 176.300 -0.001 0.000 1.128 55 D CA -0.236 53.706 54.000 -0.096 0.000 1.003 55 D CB -0.350 40.421 40.800 -0.048 0.000 1.110 55 D HN 0.083 nan 8.370 nan 0.000 0.477 56 Y N 0.514 120.851 120.300 0.061 0.000 2.298 56 Y HA -0.129 4.367 4.550 -0.090 0.000 0.287 56 Y C 1.763 177.696 175.900 0.055 0.000 1.164 56 Y CA 1.056 59.199 58.100 0.071 0.000 1.229 56 Y CB -0.072 38.403 38.460 0.024 0.000 0.977 56 Y HN 0.356 nan 8.280 nan 0.000 0.538 57 L N -1.758 119.587 121.223 0.204 0.000 2.906 57 L HA 0.327 4.612 4.340 -0.090 0.000 0.255 57 L C 1.432 178.405 176.870 0.171 0.000 1.166 57 L CA 0.397 55.324 54.840 0.145 0.000 0.977 57 L CB 0.224 42.340 42.059 0.095 0.000 1.313 57 L HN 0.275 nan 8.230 nan 0.000 0.549 58 G N 0.198 109.120 108.800 0.203 0.000 2.153 58 G HA2 -0.318 3.588 3.960 -0.090 0.000 0.252 58 G HA3 -0.318 3.588 3.960 -0.090 0.000 0.252 58 G C 0.920 175.973 174.900 0.256 0.000 0.994 58 G CA 0.410 45.677 45.100 0.279 0.000 0.698 58 G HN 0.151 nan 8.290 nan 0.000 0.521 59 M N 0.313 120.048 119.600 0.224 0.000 2.374 59 M HA 0.027 4.453 4.480 -0.090 0.000 0.264 59 M C 2.567 178.980 176.300 0.189 0.000 1.067 59 M CA 1.542 56.960 55.300 0.196 0.000 1.103 59 M CB -1.203 31.501 32.600 0.173 0.000 1.402 59 M HN 0.411 nan 8.290 nan 0.000 0.444 60 G N 0.955 109.915 108.800 0.266 0.000 2.535 60 G HA2 -0.208 3.698 3.960 -0.090 0.000 0.218 60 G HA3 -0.208 3.698 3.960 -0.090 0.000 0.218 60 G C 1.280 176.276 174.900 0.160 0.000 1.122 60 G CA 0.784 46.059 45.100 0.291 0.000 0.769 60 G HN 0.731 nan 8.290 nan 0.000 0.549 61 Q N -1.324 118.448 119.800 -0.047 0.000 2.164 61 Q HA 0.164 4.449 4.340 -0.090 0.000 0.226 61 Q C 0.222 176.105 176.000 -0.194 0.000 0.813 61 Q CA -0.617 54.975 55.803 -0.352 0.000 0.978 61 Q CB -0.048 28.091 28.738 -0.998 0.000 1.149 61 Q HN 0.366 nan 8.270 nan 0.000 0.489 62 H N 2.706 121.683 119.070 -0.155 0.000 2.964 62 H HA 0.069 4.571 4.556 -0.090 0.000 0.328 62 H C -1.768 173.456 175.328 -0.173 0.000 1.030 62 H CA -0.982 54.958 56.048 -0.180 0.000 1.445 62 H CB 1.515 31.154 29.762 -0.205 0.000 1.449 62 H HN 0.069 nan 8.280 nan 0.000 0.581 63 P HA -0.183 nan 4.420 nan 0.000 0.217 63 P C 1.706 179.024 177.300 0.030 0.000 1.150 63 P CA 1.570 64.612 63.100 -0.097 0.000 0.832 63 P CB 0.095 31.686 31.700 -0.181 0.000 0.787 64 V N -2.989 117.023 119.914 0.164 0.000 2.515 64 V HA -0.152 3.914 4.120 -0.090 0.000 0.250 64 V C 1.972 178.068 176.094 0.003 0.000 1.058 64 V CA 1.670 63.993 62.300 0.039 0.000 1.064 64 V CB -1.554 30.230 31.823 -0.065 0.000 0.675 64 V HN -0.061 nan 8.190 nan 0.000 0.461 65 V N 0.595 120.513 119.914 0.007 0.000 2.307 65 V HA -0.156 3.909 4.120 -0.090 0.000 0.245 65 V C 2.636 178.724 176.094 -0.011 0.000 1.045 65 V CA 2.379 64.672 62.300 -0.011 0.000 1.024 65 V CB -0.634 31.192 31.823 0.003 0.000 0.651 65 V HN 0.497 nan 8.190 nan 0.000 0.449 66 L N 0.292 121.513 121.223 -0.004 0.000 2.093 66 L HA -0.105 4.181 4.340 -0.090 0.000 0.208 66 L C 2.771 179.658 176.870 0.029 0.000 1.085 66 L CA 1.437 56.255 54.840 -0.036 0.000 0.755 66 L CB -0.937 41.116 42.059 -0.010 0.000 0.904 66 L HN 0.334 nan 8.230 nan 0.000 0.435 67 A N 0.466 123.334 122.820 0.081 0.000 1.883 67 A HA -0.233 4.033 4.320 -0.090 0.000 0.217 67 A C 2.560 180.190 177.584 0.077 0.000 1.186 67 A CA 2.049 54.149 52.037 0.105 0.000 0.624 67 A CB -0.824 18.210 19.000 0.056 0.000 0.822 67 A HN 0.402 nan 8.150 nan 0.000 0.444 68 A N -0.778 122.064 122.820 0.036 0.000 1.933 68 A HA -0.091 4.175 4.320 -0.090 0.000 0.218 68 A C 2.255 179.842 177.584 0.005 0.000 1.175 68 A CA 1.805 53.863 52.037 0.035 0.000 0.628 68 A CB -0.528 18.490 19.000 0.030 0.000 0.814 68 A HN 0.566 nan 8.150 nan 0.000 0.444 69 M N -1.580 117.989 119.600 -0.051 0.000 2.099 69 M HA -0.098 4.327 4.480 -0.090 0.000 0.262 69 M C 2.185 178.412 176.300 -0.121 0.000 1.067 69 M CA 1.276 56.501 55.300 -0.124 0.000 1.124 69 M CB -0.663 31.827 32.600 -0.183 0.000 1.353 69 M HN 0.440 nan 8.290 nan 0.000 0.410 70 H N 0.067 119.121 119.070 -0.028 0.000 2.352 70 H HA -0.142 4.360 4.556 -0.090 0.000 0.299 70 H C 2.047 177.362 175.328 -0.022 0.000 1.097 70 H CA 1.713 57.745 56.048 -0.026 0.000 1.311 70 H CB -0.333 29.417 29.762 -0.020 0.000 1.377 70 H HN 0.354 nan 8.280 nan 0.000 0.504 71 E N 0.532 120.802 120.200 0.117 0.000 2.038 71 E HA -0.122 4.174 4.350 -0.090 0.000 0.195 71 E C 2.409 179.038 176.600 0.048 0.000 1.000 71 E CA 1.353 57.800 56.400 0.079 0.000 0.803 71 E CB -0.224 29.527 29.700 0.085 0.000 0.750 71 E HN 0.427 nan 8.360 nan 0.000 0.448 72 A N 0.111 122.927 122.820 -0.007 0.000 1.930 72 A HA -0.137 4.129 4.320 -0.090 0.000 0.217 72 A C 2.236 179.736 177.584 -0.140 0.000 1.175 72 A CA 1.141 53.091 52.037 -0.146 0.000 0.627 72 A CB -0.662 18.098 19.000 -0.401 0.000 0.815 72 A HN 0.267 nan 8.150 nan 0.000 0.443 73 L N -0.623 120.547 121.223 -0.088 0.000 2.012 73 L HA -0.195 4.091 4.340 -0.090 0.000 0.210 73 L C 2.654 179.512 176.870 -0.019 0.000 1.073 73 L CA 1.409 56.215 54.840 -0.056 0.000 0.748 73 L CB -0.478 41.567 42.059 -0.023 0.000 0.891 73 L HN 0.318 nan 8.230 nan 0.000 0.431 74 E N -0.112 120.095 120.200 0.010 0.000 2.150 74 E HA -0.138 4.157 4.350 -0.090 0.000 0.193 74 E C 2.198 178.812 176.600 0.024 0.000 0.985 74 E CA 1.272 57.684 56.400 0.020 0.000 0.814 74 E CB -0.124 29.594 29.700 0.029 0.000 0.752 74 E HN 0.467 nan 8.360 nan 0.000 0.466 75 A N 0.576 123.417 122.820 0.035 0.000 1.898 75 A HA -0.068 4.198 4.320 -0.090 0.000 0.214 75 A C 2.194 179.812 177.584 0.057 0.000 1.183 75 A CA 1.824 53.900 52.037 0.065 0.000 0.622 75 A CB -0.007 19.074 19.000 0.134 0.000 0.824 75 A HN 0.186 nan 8.150 nan 0.000 0.444 76 V N -5.305 114.620 119.914 0.018 0.000 3.451 76 V HA 0.606 4.671 4.120 -0.090 0.000 0.288 76 V C 0.909 176.992 176.094 -0.017 0.000 1.502 76 V CA 0.513 62.822 62.300 0.015 0.000 1.026 76 V CB -0.695 31.149 31.823 0.034 0.000 0.840 76 V HN 1.767 nan 8.190 nan 0.000 0.437 77 G N 0.538 109.316 108.800 -0.036 0.000 2.582 77 G HA2 0.220 4.126 3.960 -0.090 0.000 0.222 77 G HA3 0.220 4.126 3.960 -0.090 0.000 0.222 77 G C 0.666 175.534 174.900 -0.053 0.000 1.311 77 G CA -0.110 44.971 45.100 -0.032 0.000 0.915 77 G HN 1.305 nan 8.290 nan 0.000 0.528 78 A N -0.851 121.947 122.820 -0.038 0.000 1.930 78 A HA 0.626 4.892 4.320 -0.090 0.000 0.215 78 A C 1.654 179.211 177.584 -0.044 0.000 1.176 78 A CA 2.411 54.422 52.037 -0.043 0.000 0.632 78 A CB -0.468 18.514 19.000 -0.031 0.000 0.819 78 A HN 2.446 nan 8.150 nan 0.000 0.445 79 G N -2.294 106.490 108.800 -0.028 0.000 2.798 79 G HA2 0.419 4.325 3.960 -0.090 0.000 0.286 79 G HA3 0.419 4.325 3.960 -0.090 0.000 0.286 79 G C 0.700 175.606 174.900 0.009 0.000 1.389 79 G CA 0.670 45.764 45.100 -0.010 0.000 0.894 79 G HN 0.479 nan 8.290 nan 0.000 0.488 80 S N -1.864 113.860 115.700 0.040 0.000 2.425 80 S HA 0.308 4.724 4.470 -0.090 0.000 0.225 80 S C 1.932 176.546 174.600 0.024 0.000 1.024 80 S CA 1.365 59.601 58.200 0.060 0.000 0.951 80 S CB -0.094 63.159 63.200 0.089 0.000 0.796 80 S HN 2.584 nan 8.310 nan 0.000 0.498 81 G N 0.078 108.884 108.800 0.010 0.000 2.157 81 G HA2 0.158 4.064 3.960 -0.090 0.000 0.248 81 G HA3 0.158 4.064 3.960 -0.090 0.000 0.248 81 G C 0.383 175.277 174.900 -0.009 0.000 0.979 81 G CA -0.088 45.013 45.100 0.001 0.000 0.650 81 G HN 1.520 nan 8.290 nan 0.000 0.529 82 G N -1.710 107.077 108.800 -0.023 0.000 2.559 82 G HA2 0.805 4.711 3.960 -0.090 0.000 0.291 82 G HA3 0.805 4.711 3.960 -0.090 0.000 0.291 82 G C -0.147 174.703 174.900 -0.083 0.000 1.424 82 G CA 0.701 45.775 45.100 -0.044 0.000 0.786 82 G HN 1.437 nan 8.290 nan 0.000 0.485 83 T N -1.174 113.318 114.554 -0.103 0.000 2.788 83 T HA 0.317 4.613 4.350 -0.090 0.000 0.287 83 T C 1.469 176.040 174.700 -0.215 0.000 1.007 83 T CA -0.364 61.630 62.100 -0.177 0.000 1.005 83 T CB 1.254 70.014 68.868 -0.179 0.000 1.012 83 T HN 0.383 nan 8.240 nan 0.000 0.530 84 R N 0.861 121.170 120.500 -0.318 0.000 2.117 84 R HA -0.140 4.146 4.340 -0.090 0.000 0.243 84 R C 2.245 178.456 176.300 -0.148 0.000 1.143 84 R CA 1.843 57.783 56.100 -0.267 0.000 0.968 84 R CB -1.368 28.750 30.300 -0.303 0.000 0.863 84 R HN 0.900 nan 8.270 nan 0.000 0.444 85 N N 0.247 118.861 118.700 -0.143 0.000 2.173 85 N HA -0.051 4.634 4.740 -0.090 0.000 0.184 85 N C 0.173 175.635 175.510 -0.081 0.000 1.025 85 N CA 0.462 53.454 53.050 -0.097 0.000 0.852 85 N CB 0.196 38.612 38.487 -0.118 0.000 0.998 85 N HN 0.059 nan 8.380 nan 0.000 0.427 86 I N 1.750 122.268 120.570 -0.087 0.000 2.325 86 I HA 0.074 4.190 4.170 -0.090 0.000 0.285 86 I C 0.479 176.565 176.117 -0.051 0.000 1.128 86 I CA -0.227 61.038 61.300 -0.058 0.000 1.261 86 I CB 0.574 38.547 38.000 -0.045 0.000 1.529 86 I HN 0.239 nan 8.210 nan 0.000 0.557 87 S N 1.869 117.541 115.700 -0.046 0.000 2.929 87 S HA -0.196 4.220 4.470 -0.090 0.000 0.271 87 S C 1.231 175.807 174.600 -0.040 0.000 1.295 87 S CA 0.831 59.012 58.200 -0.032 0.000 1.277 87 S CB -2.024 61.166 63.200 -0.017 0.000 1.557 87 S HN 0.770 nan 8.310 nan 0.000 0.666 88 G N 0.348 109.099 108.800 -0.082 0.000 3.042 88 G HA2 0.382 4.288 3.960 -0.090 0.000 0.212 88 G HA3 0.382 4.288 3.960 -0.090 0.000 0.212 88 G C 0.237 174.997 174.900 -0.233 0.000 1.166 88 G CA 0.603 45.629 45.100 -0.124 0.000 0.767 88 G HN 0.673 nan 8.290 nan 0.000 0.546 89 T N 1.699 116.155 114.554 -0.163 0.000 2.729 89 T HA 0.474 4.770 4.350 -0.090 0.000 0.296 89 T C 0.387 175.091 174.700 0.007 0.000 0.928 89 T CA -0.012 61.999 62.100 -0.149 0.000 1.045 89 T CB 1.171 69.993 68.868 -0.078 0.000 0.902 89 T HN 0.301 nan 8.240 nan 0.000 0.500 90 T N -0.290 114.362 114.554 0.164 0.000 2.916 90 T HA 0.697 4.993 4.350 -0.090 0.000 0.292 90 T C 1.589 176.425 174.700 0.226 0.000 1.064 90 T CA -0.448 61.806 62.100 0.257 0.000 1.011 90 T CB 1.480 70.599 68.868 0.419 0.000 1.152 90 T HN 0.324 nan 8.240 nan 0.000 0.510 91 A N 0.250 123.121 122.820 0.085 0.000 1.948 91 A HA -0.048 4.218 4.320 -0.090 0.000 0.220 91 A C 1.901 179.429 177.584 -0.094 0.000 1.177 91 A CA 1.665 53.662 52.037 -0.066 0.000 0.636 91 A CB -1.584 17.290 19.000 -0.209 0.000 0.815 91 A HN 0.913 nan 8.150 nan 0.000 0.449 92 Y N -0.661 119.647 120.300 0.013 0.000 2.256 92 Y HA -0.262 4.233 4.550 -0.091 0.000 0.288 92 Y C 2.453 178.286 175.900 -0.111 0.000 1.155 92 Y CA 1.982 60.036 58.100 -0.077 0.000 1.203 92 Y CB -0.655 37.714 38.460 -0.152 0.000 0.980 92 Y HN 0.533 nan 8.280 nan 0.000 0.530 93 H N -0.743 118.417 119.070 0.151 0.000 2.403 93 H HA -0.031 4.471 4.556 -0.091 0.000 0.298 93 H C 2.190 177.544 175.328 0.044 0.000 1.059 93 H CA 1.582 57.684 56.048 0.089 0.000 1.363 93 H CB 0.025 29.832 29.762 0.075 0.000 1.410 93 H HN 0.315 nan 8.280 nan 0.000 0.528 94 R N 0.451 121.043 120.500 0.153 0.000 2.127 94 R HA 0.093 4.379 4.340 -0.090 0.000 0.217 94 R C 2.005 178.315 176.300 0.017 0.000 1.074 94 R CA 0.634 56.775 56.100 0.068 0.000 0.991 94 R CB -0.096 30.231 30.300 0.045 0.000 0.895 94 R HN 0.097 nan 8.270 nan 0.000 0.450 95 R N 0.656 121.150 120.500 -0.009 0.000 2.091 95 R HA -0.124 4.162 4.340 -0.090 0.000 0.238 95 R C 2.179 178.455 176.300 -0.039 0.000 1.136 95 R CA 1.585 57.660 56.100 -0.042 0.000 0.959 95 R CB -0.462 29.790 30.300 -0.080 0.000 0.856 95 R HN 0.204 nan 8.270 nan 0.000 0.437 96 L N 1.513 122.724 121.223 -0.020 0.000 2.046 96 L HA -0.152 4.134 4.340 -0.090 0.000 0.208 96 L C 1.608 178.443 176.870 -0.058 0.000 1.077 96 L CA 1.853 56.668 54.840 -0.042 0.000 0.747 96 L CB -0.358 41.688 42.059 -0.021 0.000 0.896 96 L HN 0.112 nan 8.230 nan 0.000 0.432 97 E N -0.634 119.558 120.200 -0.013 0.000 2.150 97 E HA -0.152 4.144 4.350 -0.090 0.000 0.193 97 E C 2.160 178.728 176.600 -0.054 0.000 0.985 97 E CA 1.005 57.391 56.400 -0.024 0.000 0.814 97 E CB -0.239 29.476 29.700 0.025 0.000 0.752 97 E HN 0.656 nan 8.360 nan 0.000 0.466 98 A N 1.062 123.854 122.820 -0.047 0.000 1.929 98 A HA -0.199 4.067 4.320 -0.090 0.000 0.216 98 A C 2.038 179.573 177.584 -0.082 0.000 1.176 98 A CA 1.449 53.455 52.037 -0.052 0.000 0.628 98 A CB -0.292 18.683 19.000 -0.041 0.000 0.816 98 A HN 0.118 nan 8.150 nan 0.000 0.444 99 E N 0.475 120.613 120.200 -0.104 0.000 2.058 99 E HA -0.165 4.131 4.350 -0.090 0.000 0.194 99 E C 1.674 178.158 176.600 -0.193 0.000 0.997 99 E CA 1.650 57.967 56.400 -0.139 0.000 0.801 99 E CB -0.388 29.221 29.700 -0.151 0.000 0.746 99 E HN 0.649 nan 8.360 nan 0.000 0.450 100 I N 0.172 120.598 120.570 -0.239 0.000 2.252 100 I HA -0.246 3.870 4.170 -0.090 0.000 0.245 100 I C 2.379 178.379 176.117 -0.195 0.000 1.102 100 I CA 0.936 62.030 61.300 -0.343 0.000 1.385 100 I CB -0.433 37.236 38.000 -0.551 0.000 1.064 100 I HN 0.184 nan 8.210 nan 0.000 0.414 101 A N 1.174 123.927 122.820 -0.112 0.000 1.865 101 A HA -0.160 4.106 4.320 -0.090 0.000 0.217 101 A C 2.476 180.034 177.584 -0.042 0.000 1.191 101 A CA 2.052 54.069 52.037 -0.034 0.000 0.623 101 A CB -1.576 17.413 19.000 -0.017 0.000 0.826 101 A HN 0.447 nan 8.150 nan 0.000 0.444 102 G N -0.131 108.624 108.800 -0.075 0.000 2.476 102 G HA2 -0.247 3.659 3.960 -0.090 0.000 0.218 102 G HA3 -0.247 3.659 3.960 -0.090 0.000 0.218 102 G C 1.504 176.330 174.900 -0.124 0.000 1.164 102 G CA 1.371 46.422 45.100 -0.082 0.000 0.768 102 G HN 0.502 nan 8.290 nan 0.000 0.560 103 L N 0.253 121.354 121.223 -0.203 0.000 1.978 103 L HA -0.163 4.123 4.340 -0.090 0.000 0.218 103 L C 2.364 178.995 176.870 -0.397 0.000 1.075 103 L CA 2.074 56.717 54.840 -0.328 0.000 0.767 103 L CB -0.594 41.181 42.059 -0.473 0.000 0.890 103 L HN 0.358 nan 8.230 nan 0.000 0.434 104 H N 0.005 118.953 119.070 -0.203 0.000 2.533 104 H HA 0.157 4.659 4.556 -0.090 0.000 0.271 104 H C 0.228 175.483 175.328 -0.121 0.000 1.000 104 H CA 0.453 56.318 56.048 -0.306 0.000 1.149 104 H CB -0.118 29.349 29.762 -0.493 0.000 1.375 104 H HN 0.538 nan 8.280 nan 0.000 0.582 105 Q N 0.743 120.547 119.800 0.006 0.000 2.451 105 Q HA -0.170 4.116 4.340 -0.090 0.000 0.305 105 Q C -0.409 175.644 176.000 0.088 0.000 1.345 105 Q CA 0.626 56.453 55.803 0.039 0.000 0.854 105 Q CB -0.676 28.088 28.738 0.043 0.000 1.162 105 Q HN 0.175 nan 8.270 nan 0.000 0.440 106 K N 0.058 120.511 120.400 0.090 0.000 2.238 106 K HA 0.295 4.560 4.320 -0.090 0.000 0.239 106 K C 0.890 177.529 176.600 0.065 0.000 0.987 106 K CA -0.628 55.723 56.287 0.107 0.000 0.857 106 K CB 0.834 33.422 32.500 0.147 0.000 1.154 106 K HN 0.135 nan 8.250 nan 0.000 0.439 107 E N 0.393 120.630 120.200 0.063 0.000 2.150 107 E HA -0.040 4.256 4.350 -0.090 0.000 0.193 107 E C 0.129 176.749 176.600 0.033 0.000 0.985 107 E CA 0.747 57.172 56.400 0.042 0.000 0.814 107 E CB 0.238 29.963 29.700 0.042 0.000 0.752 107 E HN 0.535 nan 8.360 nan 0.000 0.466 108 A N 0.119 122.966 122.820 0.045 0.000 2.609 108 A HA 0.780 5.046 4.320 -0.090 0.000 0.291 108 A C -1.585 176.029 177.584 0.050 0.000 1.096 108 A CA -0.211 51.847 52.037 0.035 0.000 0.684 108 A CB 1.825 20.842 19.000 0.028 0.000 1.282 108 A HN 0.091 nan 8.150 nan 0.000 0.412 109 A N -0.360 122.483 122.820 0.038 0.000 2.556 109 A HA 0.812 5.078 4.320 -0.090 0.000 0.294 109 A C -1.979 175.649 177.584 0.073 0.000 1.091 109 A CA -0.419 51.657 52.037 0.065 0.000 0.704 109 A CB 1.574 20.572 19.000 -0.004 0.000 1.300 109 A HN 1.903 nan 8.150 nan 0.000 0.406 110 L N 1.471 122.784 121.223 0.151 0.000 2.438 110 L HA 0.655 4.941 4.340 -0.090 0.000 0.270 110 L C -1.152 175.861 176.870 0.239 0.000 0.972 110 L CA -0.362 54.541 54.840 0.106 0.000 0.831 110 L CB 1.962 44.026 42.059 0.008 0.000 1.273 110 L HN 0.504 nan 8.230 nan 0.000 0.405 111 V N 5.498 125.518 119.914 0.177 0.000 2.439 111 V HA 0.487 4.552 4.120 -0.090 0.000 0.282 111 V C -0.269 175.887 176.094 0.104 0.000 1.039 111 V CA -0.086 62.366 62.300 0.253 0.000 0.913 111 V CB 1.222 33.183 31.823 0.230 0.000 0.983 111 V HN 0.561 nan 8.190 nan 0.000 0.460 112 F N 1.346 121.438 119.950 0.236 0.000 2.618 112 F HA 0.362 4.835 4.527 -0.090 0.000 0.332 112 F C 1.622 177.482 175.800 0.101 0.000 1.061 112 F CA -0.413 57.697 58.000 0.183 0.000 0.974 112 F CB 1.810 40.914 39.000 0.174 0.000 1.310 112 F HN 0.381 nan 8.300 nan 0.000 0.491 113 S N -0.226 115.645 115.700 0.285 0.000 2.440 113 S HA -0.057 4.358 4.470 -0.090 0.000 0.238 113 S C 0.213 174.781 174.600 -0.053 0.000 1.010 113 S CA 1.212 59.514 58.200 0.170 0.000 0.972 113 S CB -0.411 62.910 63.200 0.201 0.000 0.774 113 S HN 0.626 nan 8.310 nan 0.000 0.501 114 S N -1.713 113.990 115.700 0.006 0.000 2.595 114 S HA 0.703 5.119 4.470 -0.090 0.000 0.270 114 S C 0.307 174.895 174.600 -0.020 0.000 1.145 114 S CA -0.351 57.762 58.200 -0.145 0.000 0.825 114 S CB 1.151 64.297 63.200 -0.089 0.000 1.107 114 S HN 0.071 nan 8.310 nan 0.000 0.461 115 A N 0.536 123.307 122.820 -0.082 0.000 1.969 115 A HA 0.071 4.337 4.320 -0.090 0.000 0.218 115 A C 1.706 179.249 177.584 -0.069 0.000 1.169 115 A CA 1.550 53.516 52.037 -0.117 0.000 0.635 115 A CB -1.250 17.636 19.000 -0.190 0.000 0.810 115 A HN 1.056 nan 8.150 nan 0.000 0.445 116 Y N 1.502 121.746 120.300 -0.092 0.000 2.081 116 Y HA -0.313 4.184 4.550 -0.088 0.000 0.280 116 Y C 2.122 177.985 175.900 -0.062 0.000 1.163 116 Y CA 2.359 60.446 58.100 -0.021 0.000 1.135 116 Y CB -0.685 37.794 38.460 0.032 0.000 0.970 116 Y HN 0.496 nan 8.280 nan 0.000 0.498 117 N N -0.139 118.697 118.700 0.225 0.000 2.104 117 N HA -0.223 4.463 4.740 -0.090 0.000 0.190 117 N C 2.029 177.351 175.510 -0.313 0.000 1.024 117 N CA 1.042 54.153 53.050 0.102 0.000 0.853 117 N CB -0.430 38.198 38.487 0.234 0.000 1.008 117 N HN 0.466 nan 8.380 nan 0.000 0.424 118 A N 1.669 124.146 122.820 -0.571 0.000 1.892 118 A HA -0.225 4.041 4.320 -0.090 0.000 0.218 118 A C 1.994 179.238 177.584 -0.567 0.000 1.188 118 A CA 1.654 53.018 52.037 -1.123 0.000 0.631 118 A CB -0.524 18.144 19.000 -0.554 0.000 0.822 118 A HN 0.248 nan 8.150 nan 0.000 0.447 119 N N -0.157 118.365 118.700 -0.296 0.000 2.135 119 N HA -0.121 4.564 4.740 -0.090 0.000 0.186 119 N C 1.563 176.943 175.510 -0.216 0.000 1.027 119 N CA 1.399 54.350 53.050 -0.164 0.000 0.849 119 N CB -0.512 37.877 38.487 -0.164 0.000 1.002 119 N HN 0.521 nan 8.380 nan 0.000 0.425 120 D N 0.893 121.146 120.400 -0.246 0.000 2.092 120 D HA -0.064 4.522 4.640 -0.090 0.000 0.193 120 D C 1.685 177.932 176.300 -0.089 0.000 0.994 120 D CA 1.350 55.248 54.000 -0.171 0.000 0.828 120 D CB -0.092 40.645 40.800 -0.106 0.000 0.963 120 D HN 0.193 nan 8.370 nan 0.000 0.450 121 A N -0.365 122.407 122.820 -0.081 0.000 1.902 121 A HA -0.131 4.134 4.320 -0.090 0.000 0.217 121 A C 2.409 180.009 177.584 0.026 0.000 1.181 121 A CA 2.406 54.463 52.037 0.032 0.000 0.623 121 A CB -0.876 18.218 19.000 0.157 0.000 0.818 121 A HN 0.350 nan 8.150 nan 0.000 0.443 122 T N 0.399 114.919 114.554 -0.056 0.000 2.732 122 T HA -0.028 4.268 4.350 -0.090 0.000 0.261 122 T C 1.858 176.558 174.700 -0.000 0.000 1.040 122 T CA 1.377 63.501 62.100 0.041 0.000 1.145 122 T CB -0.413 68.525 68.868 0.117 0.000 0.866 122 T HN 0.315 nan 8.240 nan 0.000 0.427 123 L N 1.717 122.867 121.223 -0.122 0.000 2.079 123 L HA -0.140 4.146 4.340 -0.090 0.000 0.210 123 L C 2.958 179.772 176.870 -0.093 0.000 1.081 123 L CA 1.533 56.250 54.840 -0.205 0.000 0.752 123 L CB -0.707 41.142 42.059 -0.351 0.000 0.896 123 L HN 0.396 nan 8.230 nan 0.000 0.433 124 S N -1.976 113.690 115.700 -0.057 0.000 2.371 124 S HA -0.150 4.266 4.470 -0.090 0.000 0.224 124 S C 1.936 176.540 174.600 0.008 0.000 1.029 124 S CA 1.422 59.611 58.200 -0.019 0.000 0.978 124 S CB -0.689 62.512 63.200 0.001 0.000 0.833 124 S HN 0.327 nan 8.310 nan 0.000 0.466 125 T N 2.876 117.447 114.554 0.029 0.000 2.867 125 T HA 0.180 4.476 4.350 -0.090 0.000 0.268 125 T C 1.645 176.328 174.700 -0.029 0.000 1.057 125 T CA 1.094 63.213 62.100 0.032 0.000 1.136 125 T CB -0.503 68.418 68.868 0.088 0.000 0.874 125 T HN 0.300 nan 8.240 nan 0.000 0.466 126 L N 0.483 121.709 121.223 0.004 0.000 2.131 126 L HA -0.088 4.198 4.340 -0.090 0.000 0.210 126 L C 2.850 179.753 176.870 0.054 0.000 1.092 126 L CA 1.255 56.121 54.840 0.044 0.000 0.759 126 L CB -0.453 41.706 42.059 0.166 0.000 0.903 126 L HN 0.168 nan 8.230 nan 0.000 0.435 127 R N -0.719 119.798 120.500 0.028 0.000 2.096 127 R HA -0.122 4.164 4.340 -0.090 0.000 0.235 127 R C 2.211 178.503 176.300 -0.014 0.000 1.127 127 R CA 1.151 57.267 56.100 0.026 0.000 0.968 127 R CB -0.387 29.917 30.300 0.006 0.000 0.861 127 R HN 0.227 nan 8.270 nan 0.000 0.440 128 V N 1.329 121.206 119.914 -0.061 0.000 2.379 128 V HA -0.173 3.893 4.120 -0.090 0.000 0.245 128 V C 2.221 178.172 176.094 -0.239 0.000 1.044 128 V CA 1.456 63.692 62.300 -0.106 0.000 1.036 128 V CB -0.272 31.509 31.823 -0.069 0.000 0.664 128 V HN 0.262 nan 8.190 nan 0.000 0.453 129 L N -1.460 119.530 121.223 -0.388 0.000 2.156 129 L HA -0.000 4.286 4.340 -0.090 0.000 0.208 129 L C 0.591 177.046 176.870 -0.692 0.000 1.095 129 L CA 1.147 55.572 54.840 -0.691 0.000 0.770 129 L CB -0.192 41.279 42.059 -0.979 0.000 0.914 129 L HN 0.280 nan 8.230 nan 0.000 0.439 130 F N -0.029 119.883 119.950 -0.064 0.000 2.449 130 F HA 0.379 4.860 4.527 -0.077 0.000 0.344 130 F C -2.204 173.579 175.800 -0.029 0.000 1.180 130 F CA -3.356 54.622 58.000 -0.037 0.000 1.209 130 F CB -0.319 38.669 39.000 -0.020 0.000 1.440 130 F HN -0.280 nan 8.300 nan 0.000 0.526 131 P HA 0.068 nan 4.420 nan 0.000 0.259 131 P C 0.994 178.332 177.300 0.064 0.000 1.163 131 P CA 1.247 64.378 63.100 0.052 0.000 0.760 131 P CB 0.531 32.248 31.700 0.029 0.000 0.762 132 G N 1.815 110.640 108.800 0.042 0.000 2.148 132 G HA2 -0.281 3.625 3.960 -0.090 0.000 0.254 132 G HA3 -0.281 3.625 3.960 -0.090 0.000 0.254 132 G C -0.023 174.895 174.900 0.030 0.000 0.981 132 G CA -0.206 44.911 45.100 0.029 0.000 0.670 132 G HN 0.618 nan 8.290 nan 0.000 0.528 133 L N 1.156 122.411 121.223 0.053 0.000 2.540 133 L HA 0.466 4.752 4.340 -0.090 0.000 0.276 133 L C 0.647 177.509 176.870 -0.013 0.000 1.212 133 L CA 0.326 55.194 54.840 0.046 0.000 0.893 133 L CB 0.288 42.406 42.059 0.099 0.000 1.138 133 L HN 0.215 nan 8.230 nan 0.000 0.491 134 I N 6.758 127.308 120.570 -0.032 0.000 2.321 134 I HA 0.308 4.424 4.170 -0.090 0.000 0.291 134 I C -0.251 175.738 176.117 -0.214 0.000 0.998 134 I CA -0.392 60.805 61.300 -0.171 0.000 1.227 134 I CB 1.036 38.903 38.000 -0.223 0.000 1.368 134 I HN 0.498 nan 8.210 nan 0.000 0.466 135 I N 6.606 127.015 120.570 -0.268 0.000 2.336 135 I HA 0.254 4.370 4.170 -0.090 0.000 0.292 135 I C -0.942 175.014 176.117 -0.269 0.000 0.991 135 I CA -0.574 60.634 61.300 -0.153 0.000 1.227 135 I CB 0.873 38.817 38.000 -0.093 0.000 1.366 135 I HN 0.384 nan 8.210 nan 0.000 0.466 136 Y N 4.463 124.803 120.300 0.066 0.000 2.331 136 Y HA 0.419 4.933 4.550 -0.059 0.000 0.338 136 Y C 0.439 176.531 175.900 0.320 0.000 0.976 136 Y CA -0.436 57.765 58.100 0.168 0.000 1.137 136 Y CB 1.721 40.230 38.460 0.081 0.000 1.172 136 Y HN 0.413 nan 8.280 nan 0.000 0.478 137 S N 3.001 118.903 115.700 0.337 0.000 2.561 137 S HA 0.176 4.592 4.470 -0.090 0.000 0.303 137 S C -1.042 173.309 174.600 -0.416 0.000 1.110 137 S CA -0.915 57.334 58.200 0.083 0.000 1.034 137 S CB 0.619 63.817 63.200 -0.003 0.000 1.010 137 S HN 0.766 nan 8.310 nan 0.000 0.482 138 D N 3.027 123.037 120.400 -0.650 0.000 2.458 138 D HA 0.008 4.594 4.640 -0.090 0.000 0.243 138 D C 1.498 177.570 176.300 -0.379 0.000 1.146 138 D CA 0.371 53.775 54.000 -0.994 0.000 0.877 138 D CB 1.252 41.869 40.800 -0.305 0.000 1.176 138 D HN 0.661 nan 8.370 nan 0.000 0.461 139 S N 3.621 119.120 115.700 -0.334 0.000 2.419 139 S HA -0.173 4.243 4.470 -0.090 0.000 0.235 139 S C 1.735 176.290 174.600 -0.075 0.000 1.019 139 S CA 0.716 58.835 58.200 -0.135 0.000 0.982 139 S CB -0.138 63.019 63.200 -0.072 0.000 0.789 139 S HN 0.631 nan 8.310 nan 0.000 0.490 140 L N 1.257 122.447 121.223 -0.055 0.000 2.741 140 L HA 0.297 4.583 4.340 -0.090 0.000 0.237 140 L C 0.077 177.041 176.870 0.156 0.000 1.178 140 L CA -0.521 54.299 54.840 -0.033 0.000 0.973 140 L CB -0.535 41.360 42.059 -0.273 0.000 1.255 140 L HN 0.165 nan 8.230 nan 0.000 0.498 141 N N 0.809 119.599 118.700 0.151 0.000 2.353 141 N HA -0.104 4.582 4.740 -0.090 0.000 0.248 141 N C 0.295 175.866 175.510 0.102 0.000 1.240 141 N CA 0.431 53.578 53.050 0.161 0.000 0.862 141 N CB 0.275 38.805 38.487 0.072 0.000 1.086 141 N HN 0.199 nan 8.380 nan 0.000 0.453 142 H N 1.187 120.259 119.070 0.003 0.000 2.948 142 H HA -0.050 4.452 4.556 -0.091 0.000 0.351 142 H C 0.998 176.284 175.328 -0.069 0.000 1.079 142 H CA 0.419 56.451 56.048 -0.026 0.000 1.407 142 H CB 0.790 30.529 29.762 -0.037 0.000 1.373 142 H HN 0.653 nan 8.280 nan 0.000 0.605 143 A N 3.596 126.043 122.820 -0.622 0.000 1.903 143 A HA -0.294 3.972 4.320 -0.090 0.000 0.219 143 A C 2.606 179.960 177.584 -0.383 0.000 1.191 143 A CA 2.551 54.337 52.037 -0.419 0.000 0.638 143 A CB -1.164 17.630 19.000 -0.343 0.000 0.823 143 A HN 0.875 nan 8.150 nan 0.000 0.451 144 S N -0.469 114.921 115.700 -0.518 0.000 2.387 144 S HA -0.261 4.155 4.470 -0.090 0.000 0.230 144 S C 1.994 176.342 174.600 -0.419 0.000 1.035 144 S CA 2.028 59.745 58.200 -0.805 0.000 1.014 144 S CB -0.624 62.180 63.200 -0.659 0.000 0.836 144 S HN 0.555 nan 8.310 nan 0.000 0.466 145 M N 0.761 120.241 119.600 -0.201 0.000 2.160 145 M HA 0.108 4.534 4.480 -0.090 0.000 0.264 145 M C 2.325 178.527 176.300 -0.164 0.000 1.073 145 M CA 1.251 56.451 55.300 -0.167 0.000 1.142 145 M CB -0.526 32.025 32.600 -0.082 0.000 1.358 145 M HN 0.290 nan 8.290 nan 0.000 0.422 146 I N 0.281 120.769 120.570 -0.137 0.000 2.118 146 I HA -0.315 3.801 4.170 -0.090 0.000 0.241 146 I C 2.420 178.470 176.117 -0.112 0.000 1.070 146 I CA 1.492 62.726 61.300 -0.111 0.000 1.327 146 I CB -0.959 36.984 38.000 -0.096 0.000 1.034 146 I HN 0.342 nan 8.210 nan 0.000 0.405 147 E N 1.028 121.149 120.200 -0.132 0.000 2.070 147 E HA -0.214 4.082 4.350 -0.090 0.000 0.197 147 E C 2.221 178.760 176.600 -0.101 0.000 1.004 147 E CA 1.690 58.031 56.400 -0.099 0.000 0.805 147 E CB -0.701 28.944 29.700 -0.092 0.000 0.744 147 E HN 0.614 nan 8.360 nan 0.000 0.451 148 G N 1.086 109.793 108.800 -0.154 0.000 2.418 148 G HA2 -0.222 3.683 3.960 -0.090 0.000 0.217 148 G HA3 -0.222 3.683 3.960 -0.090 0.000 0.217 148 G C 1.780 176.613 174.900 -0.113 0.000 1.158 148 G CA 0.785 45.804 45.100 -0.136 0.000 0.771 148 G HN 0.217 nan 8.290 nan 0.000 0.545 149 I N 1.097 121.591 120.570 -0.126 0.000 2.315 149 I HA -0.131 3.985 4.170 -0.090 0.000 0.248 149 I C 2.738 178.811 176.117 -0.075 0.000 1.117 149 I CA 1.697 62.933 61.300 -0.107 0.000 1.404 149 I CB -0.008 37.926 38.000 -0.111 0.000 1.071 149 I HN 0.317 nan 8.210 nan 0.000 0.419 150 K N -0.158 120.204 120.400 -0.063 0.000 2.356 150 K HA 0.059 4.325 4.320 -0.090 0.000 0.195 150 K C 2.185 178.768 176.600 -0.028 0.000 1.037 150 K CA -0.234 56.028 56.287 -0.043 0.000 1.014 150 K CB -0.093 32.386 32.500 -0.036 0.000 0.815 150 K HN -0.016 nan 8.250 nan 0.000 0.507 151 R N 1.856 122.341 120.500 -0.027 0.000 2.136 151 R HA -0.058 4.228 4.340 -0.090 0.000 0.242 151 R C -0.067 176.232 176.300 -0.001 0.000 1.131 151 R CA 1.651 57.747 56.100 -0.008 0.000 0.937 151 R CB -0.654 29.642 30.300 -0.006 0.000 0.863 151 R HN 0.294 nan 8.270 nan 0.000 0.435 152 N N 0.050 118.747 118.700 -0.005 0.000 2.479 152 N HA 0.208 4.894 4.740 -0.090 0.000 0.285 152 N C -0.873 174.631 175.510 -0.009 0.000 1.075 152 N CA 0.152 53.202 53.050 -0.000 0.000 0.967 152 N CB 1.567 40.057 38.487 0.004 0.000 1.137 152 N HN 0.263 nan 8.380 nan 0.000 0.472 153 A N 0.873 123.690 122.820 -0.005 0.000 2.531 153 A HA 0.536 4.802 4.320 -0.090 0.000 0.236 153 A C 0.814 178.389 177.584 -0.015 0.000 1.062 153 A CA 0.661 52.691 52.037 -0.010 0.000 0.760 153 A CB -0.307 18.690 19.000 -0.005 0.000 0.995 153 A HN 0.783 nan 8.150 nan 0.000 0.501 154 G N 1.667 110.452 108.800 -0.025 0.000 2.352 154 G HA2 0.432 4.338 3.960 -0.090 0.000 0.303 154 G HA3 0.432 4.338 3.960 -0.090 0.000 0.303 154 G C -3.458 171.410 174.900 -0.053 0.000 1.593 154 G CA -0.733 44.348 45.100 -0.032 0.000 0.963 154 G HN 0.663 nan 8.290 nan 0.000 0.685 155 P HA 0.315 nan 4.420 nan 0.000 0.267 155 P C -0.495 176.713 177.300 -0.153 0.000 1.205 155 P CA 0.121 63.160 63.100 -0.102 0.000 0.765 155 P CB 0.737 32.373 31.700 -0.106 0.000 0.828 156 K N 2.294 122.599 120.400 -0.158 0.000 2.426 156 K HA 0.655 4.921 4.320 -0.090 0.000 0.251 156 K C -0.773 175.709 176.600 -0.196 0.000 0.941 156 K CA -1.116 55.060 56.287 -0.186 0.000 0.808 156 K CB 2.232 34.664 32.500 -0.112 0.000 1.265 156 K HN 0.196 nan 8.250 nan 0.000 0.432 157 R N 3.032 123.391 120.500 -0.235 0.000 2.502 157 R HA 0.408 4.694 4.340 -0.090 0.000 0.300 157 R C -0.829 175.487 176.300 0.026 0.000 0.984 157 R CA -0.727 55.298 56.100 -0.125 0.000 0.882 157 R CB 1.302 31.490 30.300 -0.187 0.000 1.180 157 R HN 0.682 nan 8.270 nan 0.000 0.444 158 I N 4.632 125.229 120.570 0.045 0.000 2.304 158 I HA 0.257 4.373 4.170 -0.090 0.000 0.291 158 I C 0.069 176.274 176.117 0.146 0.000 1.018 158 I CA -0.660 60.671 61.300 0.052 0.000 1.260 158 I CB 0.447 38.451 38.000 0.007 0.000 1.390 158 I HN 0.403 nan 8.210 nan 0.000 0.475 159 F N 4.714 124.702 119.950 0.065 0.000 2.399 159 F HA 0.644 5.133 4.527 -0.065 0.000 0.334 159 F C 0.446 176.363 175.800 0.194 0.000 1.097 159 F CA -1.222 56.843 58.000 0.109 0.000 1.076 159 F CB 0.456 39.445 39.000 -0.018 0.000 1.162 159 F HN 0.270 nan 8.300 nan 0.000 0.495 160 R N 1.655 122.431 120.500 0.460 0.000 2.583 160 R HA -0.081 4.205 4.340 -0.090 0.000 0.274 160 R C -0.237 176.138 176.300 0.125 0.000 0.998 160 R CA -0.014 56.199 56.100 0.190 0.000 1.081 160 R CB -0.215 30.153 30.300 0.113 0.000 0.940 160 R HN 0.801 nan 8.270 nan 0.000 0.413 161 H N 3.800 122.820 119.070 -0.083 0.000 3.195 161 H HA -0.159 4.346 4.556 -0.086 0.000 0.302 161 H C 0.289 175.575 175.328 -0.070 0.000 0.950 161 H CA 1.134 57.080 56.048 -0.171 0.000 1.398 161 H CB 0.117 29.735 29.762 -0.240 0.000 1.377 161 H HN 0.589 nan 8.280 nan 0.000 0.572 162 N N 2.067 120.428 118.700 -0.565 0.000 2.713 162 N HA -0.253 4.432 4.740 -0.090 0.000 0.251 162 N C -0.894 174.569 175.510 -0.079 0.000 1.117 162 N CA 1.461 54.284 53.050 -0.378 0.000 0.770 162 N CB -0.955 37.153 38.487 -0.632 0.000 1.137 162 N HN 0.732 nan 8.380 nan 0.000 0.566 163 D N 0.683 121.138 120.400 0.091 0.000 2.500 163 D HA 0.291 4.877 4.640 -0.090 0.000 0.219 163 D C 1.221 177.565 176.300 0.074 0.000 1.137 163 D CA -0.345 53.715 54.000 0.100 0.000 0.946 163 D CB 0.391 41.278 40.800 0.145 0.000 1.022 163 D HN -0.072 nan 8.370 nan 0.000 0.518 164 V N 3.364 123.252 119.914 -0.045 0.000 2.469 164 V HA -0.238 3.828 4.120 -0.090 0.000 0.251 164 V C 2.446 178.458 176.094 -0.136 0.000 1.064 164 V CA 2.025 64.229 62.300 -0.159 0.000 1.066 164 V CB -0.558 31.174 31.823 -0.153 0.000 0.667 164 V HN 0.605 nan 8.190 nan 0.000 0.461 165 A N -1.185 121.606 122.820 -0.048 0.000 1.898 165 A HA -0.249 4.017 4.320 -0.090 0.000 0.216 165 A C 2.214 179.806 177.584 0.015 0.000 1.181 165 A CA 1.768 53.790 52.037 -0.024 0.000 0.620 165 A CB -0.861 18.141 19.000 0.003 0.000 0.819 165 A HN 0.690 nan 8.150 nan 0.000 0.442 166 H N -0.967 118.071 119.070 -0.053 0.000 2.353 166 H HA -0.135 4.368 4.556 -0.088 0.000 0.300 166 H C 2.063 177.341 175.328 -0.084 0.000 1.090 166 H CA 1.517 57.552 56.048 -0.022 0.000 1.327 166 H CB 0.028 29.827 29.762 0.062 0.000 1.383 166 H HN 0.377 nan 8.280 nan 0.000 0.508 167 L N 1.499 122.569 121.223 -0.254 0.000 2.012 167 L HA -0.191 4.095 4.340 -0.090 0.000 0.210 167 L C 2.650 179.221 176.870 -0.498 0.000 1.073 167 L CA 1.769 56.267 54.840 -0.570 0.000 0.748 167 L CB -0.765 40.699 42.059 -0.991 0.000 0.891 167 L HN 0.130 nan 8.230 nan 0.000 0.431 168 R N -0.628 119.653 120.500 -0.364 0.000 2.081 168 R HA -0.203 4.083 4.340 -0.090 0.000 0.235 168 R C 2.382 178.495 176.300 -0.311 0.000 1.131 168 R CA 1.684 57.576 56.100 -0.346 0.000 0.960 168 R CB -0.323 29.883 30.300 -0.157 0.000 0.856 168 R HN 0.616 nan 8.270 nan 0.000 0.436 169 E N 0.310 120.401 120.200 -0.182 0.000 2.110 169 E HA -0.210 4.086 4.350 -0.090 0.000 0.193 169 E C 1.960 178.469 176.600 -0.151 0.000 0.988 169 E CA 1.230 57.566 56.400 -0.106 0.000 0.804 169 E CB 0.002 29.709 29.700 0.012 0.000 0.745 169 E HN 0.368 nan 8.360 nan 0.000 0.458 170 L N 0.458 121.546 121.223 -0.226 0.000 2.044 170 L HA -0.129 4.157 4.340 -0.090 0.000 0.205 170 L C 2.683 179.476 176.870 -0.129 0.000 1.075 170 L CA 0.851 55.605 54.840 -0.144 0.000 0.747 170 L CB -0.311 41.683 42.059 -0.108 0.000 0.903 170 L HN 0.211 nan 8.230 nan 0.000 0.435 171 I N -0.186 120.131 120.570 -0.422 0.000 2.286 171 I HA -0.269 3.847 4.170 -0.090 0.000 0.248 171 I C 2.527 178.300 176.117 -0.573 0.000 1.115 171 I CA 1.237 62.127 61.300 -0.685 0.000 1.392 171 I CB 0.009 37.251 38.000 -1.264 0.000 1.065 171 I HN 0.203 nan 8.210 nan 0.000 0.418 172 A N 0.198 122.685 122.820 -0.554 0.000 2.066 172 A HA 0.026 4.292 4.320 -0.090 0.000 0.218 172 A C 2.307 179.854 177.584 -0.062 0.000 1.157 172 A CA 1.288 53.190 52.037 -0.225 0.000 0.670 172 A CB -0.666 18.293 19.000 -0.068 0.000 0.804 172 A HN 0.523 nan 8.150 nan 0.000 0.453 173 A N -0.572 122.204 122.820 -0.073 0.000 2.072 173 A HA 0.126 4.392 4.320 -0.090 0.000 0.216 173 A C 0.548 178.135 177.584 0.005 0.000 1.156 173 A CA 0.347 52.374 52.037 -0.016 0.000 0.701 173 A CB -0.084 18.910 19.000 -0.011 0.000 0.816 173 A HN 0.402 nan 8.150 nan 0.000 0.458 174 D N 0.377 120.783 120.400 0.010 0.000 2.329 174 D HA 0.232 4.818 4.640 -0.090 0.000 0.246 174 D C -0.573 175.753 176.300 0.043 0.000 1.111 174 D CA -0.304 53.720 54.000 0.040 0.000 0.941 174 D CB 0.511 41.371 40.800 0.101 0.000 1.169 174 D HN 0.210 nan 8.370 nan 0.000 0.441 175 D N 0.589 121.013 120.400 0.041 0.000 2.479 175 D HA -0.010 4.576 4.640 -0.090 0.000 0.257 175 D C -1.557 174.775 176.300 0.053 0.000 1.230 175 D CA -0.792 53.232 54.000 0.040 0.000 0.912 175 D CB 0.835 41.653 40.800 0.030 0.000 1.130 175 D HN -0.015 nan 8.370 nan 0.000 0.515 176 P HA -0.057 nan 4.420 nan 0.000 0.228 176 P C 0.505 177.836 177.300 0.052 0.000 1.151 176 P CA 0.589 63.732 63.100 0.072 0.000 0.770 176 P CB 0.259 32.000 31.700 0.068 0.000 0.786 177 A N -0.551 122.292 122.820 0.038 0.000 2.132 177 A HA 0.388 4.654 4.320 -0.090 0.000 0.213 177 A C 1.337 178.938 177.584 0.029 0.000 1.154 177 A CA 0.331 52.385 52.037 0.029 0.000 0.753 177 A CB -0.859 18.156 19.000 0.024 0.000 0.826 177 A HN 0.230 nan 8.150 nan 0.000 0.469 178 A N 1.650 124.492 122.820 0.037 0.000 2.440 178 A HA 0.521 4.787 4.320 -0.090 0.000 0.251 178 A C -2.314 175.291 177.584 0.034 0.000 1.089 178 A CA -1.260 50.799 52.037 0.037 0.000 0.779 178 A CB -0.242 18.782 19.000 0.039 0.000 1.022 178 A HN 0.276 nan 8.150 nan 0.000 0.492 179 P HA 0.261 nan 4.420 nan 0.000 0.271 179 P C -0.859 176.447 177.300 0.010 0.000 1.216 179 P CA 0.160 63.246 63.100 -0.023 0.000 0.776 179 P CB 0.641 32.313 31.700 -0.045 0.000 0.881 180 K N 1.996 122.401 120.400 0.007 0.000 2.426 180 K HA 0.726 4.991 4.320 -0.090 0.000 0.251 180 K C -0.901 175.738 176.600 0.065 0.000 0.941 180 K CA -0.944 55.412 56.287 0.115 0.000 0.808 180 K CB 2.434 35.047 32.500 0.188 0.000 1.265 180 K HN 0.375 nan 8.250 nan 0.000 0.432 181 L N 2.830 124.146 121.223 0.155 0.000 2.455 181 L HA 0.578 4.864 4.340 -0.090 0.000 0.264 181 L C -1.751 175.261 176.870 0.236 0.000 0.968 181 L CA -0.702 54.215 54.840 0.128 0.000 0.827 181 L CB 1.454 43.556 42.059 0.073 0.000 1.317 181 L HN 0.623 nan 8.230 nan 0.000 0.407 182 I N 4.584 125.285 120.570 0.219 0.000 2.378 182 I HA 0.650 4.765 4.170 -0.090 0.000 0.291 182 I C -0.075 176.296 176.117 0.423 0.000 0.992 182 I CA -0.454 61.029 61.300 0.305 0.000 1.154 182 I CB 1.886 39.971 38.000 0.143 0.000 1.315 182 I HN 0.692 nan 8.210 nan 0.000 0.448 183 A N 7.384 130.464 122.820 0.433 0.000 2.318 183 A HA 0.902 5.168 4.320 -0.090 0.000 0.317 183 A C -0.838 177.044 177.584 0.496 0.000 1.159 183 A CA -0.324 51.922 52.037 0.348 0.000 0.799 183 A CB 0.570 19.599 19.000 0.048 0.000 1.194 183 A HN 0.661 nan 8.150 nan 0.000 0.479 184 F N -0.227 119.851 119.950 0.212 0.000 2.789 184 F HA 0.786 5.266 4.527 -0.079 0.000 0.319 184 F C -0.734 175.103 175.800 0.061 0.000 1.168 184 F CA -1.134 56.993 58.000 0.211 0.000 0.934 184 F CB 0.847 40.044 39.000 0.328 0.000 1.375 184 F HN 0.466 nan 8.300 nan 0.000 0.480 185 E N 0.073 120.231 120.200 -0.071 0.000 2.227 185 E HA 0.400 4.696 4.350 -0.090 0.000 0.268 185 E C -0.149 176.308 176.600 -0.238 0.000 0.907 185 E CA -0.350 55.767 56.400 -0.472 0.000 0.786 185 E CB 2.169 31.248 29.700 -1.035 0.000 1.191 185 E HN 0.746 nan 8.360 nan 0.000 0.411 186 S N 0.650 116.252 115.700 -0.164 0.000 2.362 186 S HA 0.004 4.420 4.470 -0.090 0.000 0.221 186 S C 0.814 175.421 174.600 0.011 0.000 1.032 186 S CA 0.177 58.407 58.200 0.050 0.000 0.973 186 S CB 0.195 63.440 63.200 0.075 0.000 0.849 186 S HN 0.226 nan 8.310 nan 0.000 0.465 187 V N 2.036 121.853 119.914 -0.161 0.000 2.483 187 V HA 0.419 4.485 4.120 -0.090 0.000 0.297 187 V C -1.485 174.446 176.094 -0.272 0.000 1.027 187 V CA -0.972 61.182 62.300 -0.243 0.000 0.855 187 V CB 0.920 32.593 31.823 -0.250 0.000 0.995 187 V HN 0.372 nan 8.190 nan 0.000 0.424 188 Y N 2.917 123.139 120.300 -0.129 0.000 2.393 188 Y HA 0.133 4.626 4.550 -0.095 0.000 0.338 188 Y C 1.939 177.700 175.900 -0.231 0.000 1.029 188 Y CA 0.334 58.367 58.100 -0.111 0.000 1.239 188 Y CB 1.388 39.812 38.460 -0.061 0.000 1.170 188 Y HN 0.822 nan 8.280 nan 0.000 0.515 189 S N 2.024 117.589 115.700 -0.226 0.000 2.400 189 S HA -0.210 4.206 4.470 -0.090 0.000 0.232 189 S C 1.484 175.927 174.600 -0.262 0.000 1.025 189 S CA 1.349 59.242 58.200 -0.511 0.000 0.993 189 S CB -0.077 62.751 63.200 -0.620 0.000 0.808 189 S HN 0.688 nan 8.310 nan 0.000 0.478 190 M N 0.830 120.357 119.600 -0.120 0.000 2.657 190 M HA 0.227 4.653 4.480 -0.090 0.000 0.262 190 M C 0.978 177.245 176.300 -0.054 0.000 1.213 190 M CA 0.720 55.972 55.300 -0.079 0.000 1.182 190 M CB -0.939 31.630 32.600 -0.052 0.000 1.303 190 M HN 0.180 nan 8.290 nan 0.000 0.501 191 D N 0.568 120.939 120.400 -0.049 0.000 2.249 191 D HA 0.116 4.701 4.640 -0.090 0.000 0.205 191 D C 1.393 177.720 176.300 0.046 0.000 0.962 191 D CA 1.308 55.308 54.000 0.000 0.000 0.860 191 D CB 0.071 40.824 40.800 -0.078 0.000 0.955 191 D HN 0.521 nan 8.370 nan 0.000 0.505 192 G N 1.748 110.514 108.800 -0.057 0.000 2.147 192 G HA2 -0.234 3.672 3.960 -0.090 0.000 0.244 192 G HA3 -0.234 3.672 3.960 -0.090 0.000 0.244 192 G C -0.142 174.654 174.900 -0.174 0.000 1.005 192 G CA 0.537 45.556 45.100 -0.136 0.000 0.713 192 G HN 0.448 nan 8.290 nan 0.000 0.515 193 D N -0.412 119.896 120.400 -0.153 0.000 2.387 193 D HA 0.663 5.249 4.640 -0.090 0.000 0.255 193 D C -0.145 176.067 176.300 -0.147 0.000 1.081 193 D CA -1.118 52.765 54.000 -0.195 0.000 0.994 193 D CB 0.731 41.249 40.800 -0.471 0.000 1.127 193 D HN 0.005 nan 8.370 nan 0.000 0.513 194 F N -0.591 119.422 119.950 0.104 0.000 2.421 194 F HA 0.499 4.970 4.527 -0.092 0.000 0.337 194 F C 1.366 177.284 175.800 0.196 0.000 1.105 194 F CA -0.615 57.466 58.000 0.134 0.000 1.049 194 F CB 1.857 40.886 39.000 0.048 0.000 1.139 194 F HN 0.397 nan 8.300 nan 0.000 0.479 195 G N 2.273 111.378 108.800 0.509 0.000 2.467 195 G HA2 0.409 4.315 3.960 -0.090 0.000 0.257 195 G HA3 0.409 4.315 3.960 -0.090 0.000 0.257 195 G C -2.564 172.495 174.900 0.265 0.000 1.227 195 G CA -1.389 43.990 45.100 0.464 0.000 0.835 195 G HN 0.394 nan 8.290 nan 0.000 0.556 196 P HA 0.155 nan 4.420 nan 0.000 0.244 196 P C 1.275 178.547 177.300 -0.047 0.000 1.769 196 P CA -0.317 62.791 63.100 0.013 0.000 1.102 196 P CB 0.145 31.817 31.700 -0.047 0.000 1.937 197 I N 1.191 121.798 120.570 0.062 0.000 2.091 197 I HA -0.340 3.775 4.170 -0.090 0.000 0.239 197 I C 2.545 178.649 176.117 -0.022 0.000 1.061 197 I CA 1.794 63.146 61.300 0.087 0.000 1.317 197 I CB -0.556 37.568 38.000 0.205 0.000 1.031 197 I HN 0.210 nan 8.210 nan 0.000 0.401 198 K N 1.101 121.494 120.400 -0.012 0.000 2.020 198 K HA -0.261 4.005 4.320 -0.090 0.000 0.212 198 K C 2.020 178.577 176.600 -0.072 0.000 1.050 198 K CA 2.053 58.321 56.287 -0.032 0.000 0.929 198 K CB -0.025 32.465 32.500 -0.018 0.000 0.714 198 K HN 0.175 nan 8.250 nan 0.000 0.443 199 E N 0.656 120.802 120.200 -0.091 0.000 2.077 199 E HA -0.154 4.142 4.350 -0.090 0.000 0.193 199 E C 1.903 178.400 176.600 -0.171 0.000 0.989 199 E CA 1.468 57.799 56.400 -0.115 0.000 0.800 199 E CB -0.092 29.542 29.700 -0.110 0.000 0.746 199 E HN 0.383 nan 8.360 nan 0.000 0.452 200 I N 0.046 120.462 120.570 -0.258 0.000 2.202 200 I HA -0.320 3.796 4.170 -0.090 0.000 0.242 200 I C 2.056 178.037 176.117 -0.226 0.000 1.091 200 I CA 0.742 61.824 61.300 -0.365 0.000 1.368 200 I CB -0.341 37.222 38.000 -0.729 0.000 1.058 200 I HN 0.231 nan 8.210 nan 0.000 0.410 201 C N 0.745 119.955 119.300 -0.149 0.000 2.413 201 C HA -0.188 4.218 4.460 -0.090 0.000 0.276 201 C C 2.467 177.412 174.990 -0.075 0.000 1.248 201 C CA 0.772 59.742 59.018 -0.080 0.000 1.742 201 C CB -1.074 26.632 27.740 -0.056 0.000 2.017 201 C HN 0.529 nan 8.230 nan 0.000 0.481 202 D N 0.802 121.156 120.400 -0.078 0.000 2.104 202 D HA -0.100 4.486 4.640 -0.090 0.000 0.194 202 D C 1.930 178.199 176.300 -0.052 0.000 0.994 202 D CA 1.239 55.202 54.000 -0.062 0.000 0.830 202 D CB -0.416 40.348 40.800 -0.059 0.000 0.959 202 D HN 0.465 nan 8.370 nan 0.000 0.452 203 I N 1.099 121.634 120.570 -0.059 0.000 2.226 203 I HA -0.264 3.852 4.170 -0.090 0.000 0.245 203 I C 2.477 178.626 176.117 0.052 0.000 1.100 203 I CA 1.016 62.322 61.300 0.011 0.000 1.374 203 I CB -0.186 37.760 38.000 -0.090 0.000 1.057 203 I HN -0.075 nan 8.210 nan 0.000 0.413 204 A N -0.028 122.765 122.820 -0.045 0.000 1.940 204 A HA -0.272 3.994 4.320 -0.090 0.000 0.219 204 A C 2.338 179.916 177.584 -0.010 0.000 1.176 204 A CA 1.897 53.917 52.037 -0.029 0.000 0.631 204 A CB -0.596 18.381 19.000 -0.040 0.000 0.814 204 A HN 0.481 nan 8.150 nan 0.000 0.446 205 E N -0.575 119.606 120.200 -0.032 0.000 2.072 205 E HA -0.208 4.088 4.350 -0.090 0.000 0.190 205 E C 2.041 178.592 176.600 -0.081 0.000 0.982 205 E CA 1.158 57.529 56.400 -0.047 0.000 0.803 205 E CB -0.121 29.549 29.700 -0.050 0.000 0.755 205 E HN 0.780 nan 8.360 nan 0.000 0.453 206 E N -0.765 119.367 120.200 -0.113 0.000 2.110 206 E HA -0.164 4.131 4.350 -0.090 0.000 0.193 206 E C 1.071 177.402 176.600 -0.450 0.000 0.988 206 E CA 1.015 57.237 56.400 -0.296 0.000 0.804 206 E CB 0.012 29.480 29.700 -0.387 0.000 0.745 206 E HN 0.226 nan 8.360 nan 0.000 0.458 207 F N -0.791 119.091 119.950 -0.112 0.000 2.653 207 F HA 0.331 4.800 4.527 -0.096 0.000 0.304 207 F C 1.132 176.874 175.800 -0.097 0.000 1.092 207 F CA 0.337 58.269 58.000 -0.114 0.000 1.279 207 F CB 1.317 40.220 39.000 -0.162 0.000 1.044 207 F HN 0.104 nan 8.300 nan 0.000 0.564 208 G N 1.375 110.193 108.800 0.030 0.000 2.272 208 G HA2 -0.063 3.842 3.960 -0.090 0.000 0.280 208 G HA3 -0.063 3.842 3.960 -0.090 0.000 0.280 208 G C 0.046 174.940 174.900 -0.010 0.000 1.067 208 G CA 0.059 45.156 45.100 -0.004 0.000 0.902 208 G HN 0.655 nan 8.290 nan 0.000 0.500 209 A N -0.504 122.312 122.820 -0.006 0.000 2.320 209 A HA 0.878 5.144 4.320 -0.090 0.000 0.334 209 A C 0.486 178.053 177.584 -0.029 0.000 1.147 209 A CA -0.737 51.286 52.037 -0.023 0.000 0.820 209 A CB 1.028 20.008 19.000 -0.033 0.000 1.218 209 A HN 0.738 nan 8.150 nan 0.000 0.482 210 L N 1.110 122.313 121.223 -0.034 0.000 2.395 210 L HA 0.428 4.714 4.340 -0.090 0.000 0.269 210 L C 0.713 177.615 176.870 0.053 0.000 1.133 210 L CA -0.342 54.488 54.840 -0.017 0.000 0.812 210 L CB 1.362 43.391 42.059 -0.050 0.000 1.125 210 L HN 0.880 nan 8.230 nan 0.000 0.452 211 T N -0.953 113.636 114.554 0.058 0.000 2.797 211 T HA 0.413 4.709 4.350 -0.090 0.000 0.279 211 T C -0.943 173.802 174.700 0.076 0.000 0.991 211 T CA -0.593 61.586 62.100 0.132 0.000 0.979 211 T CB 1.227 70.165 68.868 0.118 0.000 0.943 211 T HN 0.395 nan 8.240 nan 0.000 0.444 212 Y N 3.614 123.886 120.300 -0.046 0.000 2.332 212 Y HA 0.632 5.124 4.550 -0.096 0.000 0.326 212 Y C -1.185 174.445 175.900 -0.450 0.000 0.978 212 Y CA -1.664 56.318 58.100 -0.196 0.000 1.205 212 Y CB 0.993 39.399 38.460 -0.089 0.000 1.131 212 Y HN 0.897 nan 8.280 nan 0.000 0.462 213 I N 6.242 126.392 120.570 -0.701 0.000 2.404 213 I HA 0.253 4.369 4.170 -0.090 0.000 0.293 213 I C -0.989 174.797 176.117 -0.551 0.000 0.992 213 I CA -0.614 60.168 61.300 -0.863 0.000 1.149 213 I CB 0.840 38.317 38.000 -0.871 0.000 1.315 213 I HN 0.614 nan 8.210 nan 0.000 0.446 214 D N 7.638 127.804 120.400 -0.389 0.000 2.347 214 D HA 0.125 4.711 4.640 -0.090 0.000 0.235 214 D C -0.163 176.016 176.300 -0.202 0.000 1.149 214 D CA 0.065 53.915 54.000 -0.250 0.000 0.850 214 D CB 1.104 41.807 40.800 -0.162 0.000 1.061 214 D HN 0.510 nan 8.370 nan 0.000 0.487 215 E N 3.190 123.323 120.200 -0.111 0.000 2.496 215 E HA 0.061 4.357 4.350 -0.090 0.000 0.202 215 E C 1.522 178.110 176.600 -0.019 0.000 1.021 215 E CA -0.159 56.239 56.400 -0.003 0.000 1.015 215 E CB 1.031 30.827 29.700 0.160 0.000 1.102 215 E HN 0.361 nan 8.360 nan 0.000 0.452 216 V N 0.728 120.574 119.914 -0.113 0.000 2.392 216 V HA -0.232 3.834 4.120 -0.090 0.000 0.249 216 V C 1.481 177.436 176.094 -0.233 0.000 1.059 216 V CA 1.522 63.703 62.300 -0.199 0.000 1.051 216 V CB -0.470 31.175 31.823 -0.296 0.000 0.658 216 V HN 0.477 nan 8.190 nan 0.000 0.455 217 H N -1.396 117.677 119.070 0.006 0.000 2.568 217 H HA 0.542 5.043 4.556 -0.091 0.000 0.302 217 H C 1.177 176.565 175.328 0.101 0.000 1.065 217 H CA 0.747 56.848 56.048 0.088 0.000 1.140 217 H CB 0.563 30.361 29.762 0.059 0.000 1.474 217 H HN 0.463 nan 8.280 nan 0.000 0.545 218 A N 0.454 123.361 122.820 0.146 0.000 1.895 218 A HA 0.096 4.362 4.320 -0.090 0.000 0.198 218 A C 0.912 178.600 177.584 0.174 0.000 1.709 218 A CA 0.206 52.397 52.037 0.255 0.000 1.194 218 A CB -0.109 19.001 19.000 0.183 0.000 1.260 218 A HN 0.100 nan 8.150 nan 0.000 0.441 219 V N -0.916 119.042 119.914 0.074 0.000 2.694 219 V HA 0.483 4.549 4.120 -0.090 0.000 0.306 219 V C 1.319 177.216 176.094 -0.328 0.000 1.054 219 V CA 0.625 62.929 62.300 0.006 0.000 1.161 219 V CB -0.036 31.906 31.823 0.199 0.000 0.916 219 V HN 2.001 nan 8.190 nan 0.000 0.490 220 G N 3.111 111.717 108.800 -0.324 0.000 2.284 220 G HA2 -0.321 3.585 3.960 -0.090 0.000 0.247 220 G HA3 -0.321 3.585 3.960 -0.090 0.000 0.247 220 G C 0.521 175.273 174.900 -0.246 0.000 1.012 220 G CA 0.765 45.616 45.100 -0.415 0.000 0.618 220 G HN 0.786 nan 8.290 nan 0.000 0.521 221 M N -1.203 118.248 119.600 -0.248 0.000 2.379 221 M HA 0.434 4.860 4.480 -0.090 0.000 0.265 221 M C 0.018 175.940 176.300 -0.630 0.000 1.095 221 M CA 0.370 55.399 55.300 -0.452 0.000 1.075 221 M CB 0.845 33.048 32.600 -0.661 0.000 1.443 221 M HN 0.176 nan 8.290 nan 0.000 0.519 222 Y N 0.150 120.418 120.300 -0.053 0.000 2.545 222 Y HA 0.670 5.168 4.550 -0.087 0.000 0.348 222 Y C 0.536 176.439 175.900 0.006 0.000 1.002 222 Y CA -0.992 57.114 58.100 0.010 0.000 1.039 222 Y CB 1.810 40.321 38.460 0.086 0.000 1.271 222 Y HN 0.216 nan 8.280 nan 0.000 0.467 223 G N 2.218 111.117 108.800 0.165 0.000 2.705 223 G HA2 -0.139 3.767 3.960 -0.090 0.000 0.686 223 G HA3 -0.139 3.767 3.960 -0.090 0.000 0.686 223 G C -2.269 172.643 174.900 0.020 0.000 1.285 223 G CA -0.770 44.381 45.100 0.085 0.000 0.800 223 G HN 0.456 nan 8.290 nan 0.000 0.611 224 P HA -0.091 nan 4.420 nan 0.000 0.225 224 P C 1.085 178.360 177.300 -0.043 0.000 1.148 224 P CA 1.245 64.332 63.100 -0.021 0.000 0.779 224 P CB 0.070 31.760 31.700 -0.016 0.000 0.780 225 R N -1.604 118.871 120.500 -0.041 0.000 2.543 225 R HA 0.389 4.675 4.340 -0.090 0.000 0.323 225 R C 1.166 177.440 176.300 -0.044 0.000 1.002 225 R CA 0.415 56.480 56.100 -0.058 0.000 1.106 225 R CB -0.065 30.194 30.300 -0.068 0.000 1.280 225 R HN 0.068 nan 8.270 nan 0.000 0.549 226 G N 1.408 110.189 108.800 -0.031 0.000 2.153 226 G HA2 -0.372 3.534 3.960 -0.090 0.000 0.252 226 G HA3 -0.372 3.534 3.960 -0.090 0.000 0.252 226 G C 0.870 175.777 174.900 0.011 0.000 0.994 226 G CA 0.345 45.438 45.100 -0.013 0.000 0.698 226 G HN 0.465 nan 8.290 nan 0.000 0.521 227 A N -0.667 122.129 122.820 -0.041 0.000 2.209 227 A HA 0.590 4.856 4.320 -0.090 0.000 0.212 227 A C 2.121 179.709 177.584 0.007 0.000 1.158 227 A CA 1.940 53.887 52.037 -0.150 0.000 0.742 227 A CB -0.231 18.618 19.000 -0.252 0.000 0.790 227 A HN 2.661 nan 8.150 nan 0.000 0.472 228 G N -2.559 106.310 108.800 0.115 0.000 2.373 228 G HA2 0.001 3.907 3.960 -0.090 0.000 0.634 228 G HA3 0.001 3.907 3.960 -0.090 0.000 0.634 228 G C 0.464 175.503 174.900 0.233 0.000 1.267 228 G CA -0.369 44.861 45.100 0.216 0.000 1.008 228 G HN 0.528 nan 8.290 nan 0.000 0.497 229 V N 0.894 120.933 119.914 0.209 0.000 2.343 229 V HA 0.010 4.076 4.120 -0.090 0.000 0.247 229 V C 3.407 179.601 176.094 0.167 0.000 1.051 229 V CA 3.394 65.785 62.300 0.152 0.000 1.036 229 V CB -1.301 30.592 31.823 0.118 0.000 0.654 229 V HN 1.761 nan 8.190 nan 0.000 0.451 230 A N -0.331 122.629 122.820 0.233 0.000 1.940 230 A HA -0.286 3.980 4.320 -0.090 0.000 0.219 230 A C 2.312 180.017 177.584 0.201 0.000 1.176 230 A CA 2.064 54.251 52.037 0.250 0.000 0.631 230 A CB -0.481 18.760 19.000 0.403 0.000 0.814 230 A HN 0.640 nan 8.150 nan 0.000 0.446 231 E N -0.420 119.882 120.200 0.171 0.000 2.072 231 E HA -0.207 4.088 4.350 -0.090 0.000 0.191 231 E C 2.298 178.959 176.600 0.102 0.000 0.985 231 E CA 0.900 57.368 56.400 0.114 0.000 0.801 231 E CB -0.175 29.560 29.700 0.060 0.000 0.750 231 E HN 0.590 nan 8.360 nan 0.000 0.452 232 R N 0.468 121.037 120.500 0.115 0.000 2.083 232 R HA -0.157 4.129 4.340 -0.090 0.000 0.237 232 R C 0.954 177.295 176.300 0.068 0.000 1.137 232 R CA 2.010 58.168 56.100 0.097 0.000 0.951 232 R CB -0.101 30.275 30.300 0.126 0.000 0.851 232 R HN 0.181 nan 8.270 nan 0.000 0.434 233 D N -0.957 119.485 120.400 0.070 0.000 2.328 233 D HA 0.085 4.671 4.640 -0.090 0.000 0.226 233 D C 0.639 176.986 176.300 0.079 0.000 1.066 233 D CA 0.934 54.967 54.000 0.055 0.000 0.861 233 D CB 0.365 41.188 40.800 0.038 0.000 0.912 233 D HN 0.533 nan 8.370 nan 0.000 0.521 234 G N 1.340 110.200 108.800 0.101 0.000 2.272 234 G HA2 -0.276 3.630 3.960 -0.090 0.000 0.280 234 G HA3 -0.276 3.630 3.960 -0.090 0.000 0.280 234 G C 0.583 175.600 174.900 0.195 0.000 1.067 234 G CA 0.058 45.238 45.100 0.132 0.000 0.902 234 G HN 0.438 nan 8.290 nan 0.000 0.500 235 L N -1.170 120.159 121.223 0.177 0.000 3.016 235 L HA 0.342 4.628 4.340 -0.090 0.000 0.267 235 L C 2.584 179.524 176.870 0.118 0.000 1.182 235 L CA -0.282 54.621 54.840 0.105 0.000 0.997 235 L CB -0.064 42.043 42.059 0.080 0.000 1.354 235 L HN 0.332 nan 8.230 nan 0.000 0.569 236 M N 0.259 120.021 119.600 0.269 0.000 2.213 236 M HA -0.169 4.257 4.480 -0.090 0.000 0.263 236 M C 2.297 178.784 176.300 0.310 0.000 1.062 236 M CA 1.542 57.084 55.300 0.402 0.000 1.105 236 M CB -0.536 32.265 32.600 0.335 0.000 1.385 236 M HN 0.468 nan 8.290 nan 0.000 0.417 237 H N -0.754 118.418 119.070 0.170 0.000 2.546 237 H HA 0.011 4.516 4.556 -0.084 0.000 0.277 237 H C 1.423 176.806 175.328 0.091 0.000 1.004 237 H CA 0.797 56.918 56.048 0.122 0.000 1.231 237 H CB -0.433 29.378 29.762 0.082 0.000 1.382 237 H HN 0.351 nan 8.280 nan 0.000 0.580 238 R N 0.141 120.397 120.500 -0.406 0.000 2.300 238 R HA 0.215 4.501 4.340 -0.090 0.000 0.199 238 R C -0.034 176.190 176.300 -0.127 0.000 0.920 238 R CA -0.144 55.782 56.100 -0.289 0.000 1.046 238 R CB 0.582 30.677 30.300 -0.342 0.000 0.984 238 R HN 0.136 nan 8.270 nan 0.000 0.493 239 I N 1.290 121.791 120.570 -0.115 0.000 2.315 239 I HA 0.033 4.149 4.170 -0.090 0.000 0.291 239 I C 0.673 176.668 176.117 -0.203 0.000 1.006 239 I CA -0.089 61.066 61.300 -0.242 0.000 1.265 239 I CB 1.398 39.020 38.000 -0.629 0.000 1.387 239 I HN 0.056 nan 8.210 nan 0.000 0.475 240 D N 5.834 126.139 120.400 -0.157 0.000 2.103 240 D HA 0.047 4.633 4.640 -0.090 0.000 0.199 240 D C 0.480 176.715 176.300 -0.109 0.000 0.978 240 D CA 1.631 55.584 54.000 -0.079 0.000 0.829 240 D CB 0.703 41.487 40.800 -0.026 0.000 0.981 240 D HN 0.367 nan 8.370 nan 0.000 0.464 241 I N 0.283 120.704 120.570 -0.248 0.000 2.499 241 I HA 0.217 4.333 4.170 -0.090 0.000 0.288 241 I C -0.953 174.779 176.117 -0.641 0.000 1.048 241 I CA -0.723 60.392 61.300 -0.307 0.000 1.062 241 I CB 2.058 39.913 38.000 -0.240 0.000 1.238 241 I HN -0.285 nan 8.210 nan 0.000 0.426 242 F N 4.600 124.324 119.950 -0.376 0.000 2.399 242 F HA 0.397 4.874 4.527 -0.083 0.000 0.334 242 F C 0.537 176.048 175.800 -0.481 0.000 1.097 242 F CA -0.377 57.334 58.000 -0.481 0.000 1.076 242 F CB 1.218 39.823 39.000 -0.659 0.000 1.162 242 F HN 0.421 nan 8.300 nan 0.000 0.495 243 N N 1.279 119.757 118.700 -0.370 0.000 2.314 243 N HA 0.656 5.342 4.740 -0.090 0.000 0.294 243 N C -0.927 174.315 175.510 -0.447 0.000 1.029 243 N CA -0.177 52.632 53.050 -0.402 0.000 0.845 243 N CB 1.942 40.211 38.487 -0.364 0.000 1.321 243 N HN 0.820 nan 8.380 nan 0.000 0.481 244 G N 0.265 108.510 108.800 -0.925 0.000 2.694 244 G HA2 0.458 4.364 3.960 -0.090 0.000 0.290 244 G HA3 0.458 4.364 3.960 -0.090 0.000 0.290 244 G C -1.437 173.019 174.900 -0.740 0.000 1.386 244 G CA -0.302 44.283 45.100 -0.858 0.000 0.872 244 G HN 0.432 nan 8.290 nan 0.000 0.475 245 T N -0.628 113.775 114.554 -0.252 0.000 2.932 245 T HA 0.527 4.823 4.350 -0.090 0.000 0.289 245 T C 0.676 175.501 174.700 0.208 0.000 1.039 245 T CA -0.630 61.425 62.100 -0.073 0.000 1.024 245 T CB 1.234 70.032 68.868 -0.116 0.000 1.090 245 T HN 0.266 nan 8.240 nan 0.000 0.496 246 L N 2.424 123.767 121.223 0.200 0.000 2.693 246 L HA 0.399 4.685 4.340 -0.090 0.000 0.235 246 L C 2.186 179.181 176.870 0.208 0.000 1.127 246 L CA -0.047 54.968 54.840 0.292 0.000 0.914 246 L CB 0.008 42.194 42.059 0.211 0.000 1.193 246 L HN 0.738 nan 8.230 nan 0.000 0.502 247 A N -0.234 122.644 122.820 0.096 0.000 2.195 247 A HA 0.095 4.361 4.320 -0.090 0.000 0.210 247 A C 1.776 179.390 177.584 0.050 0.000 1.165 247 A CA 0.425 52.509 52.037 0.079 0.000 0.806 247 A CB 0.165 19.166 19.000 0.002 0.000 0.847 247 A HN 0.232 nan 8.150 nan 0.000 0.482 248 K N -0.877 119.539 120.400 0.027 0.000 3.956 248 K HA 0.491 4.757 4.320 -0.090 0.000 0.194 248 K C 2.091 178.716 176.600 0.042 0.000 1.153 248 K CA 0.358 56.631 56.287 -0.025 0.000 1.676 248 K CB -0.307 32.160 32.500 -0.054 0.000 2.322 248 K HN 0.093 nan 8.250 nan 0.000 0.493 249 A N 0.923 123.801 122.820 0.097 0.000 1.986 249 A HA -0.182 4.084 4.320 -0.090 0.000 0.220 249 A C 1.935 179.499 177.584 -0.034 0.000 1.171 249 A CA 1.684 53.734 52.037 0.022 0.000 0.640 249 A CB -0.929 17.987 19.000 -0.139 0.000 0.811 249 A HN 0.439 nan 8.150 nan 0.000 0.451 250 Y N -0.789 119.577 120.300 0.108 0.000 2.571 250 Y HA 0.230 4.726 4.550 -0.091 0.000 0.294 250 Y C 2.113 178.065 175.900 0.087 0.000 1.141 250 Y CA 0.237 58.392 58.100 0.090 0.000 1.308 250 Y CB -0.663 37.852 38.460 0.091 0.000 1.002 250 Y HN 0.486 nan 8.280 nan 0.000 0.551 251 G N -1.014 107.911 108.800 0.209 0.000 2.162 251 G HA2 -0.273 3.632 3.960 -0.090 0.000 0.260 251 G HA3 -0.273 3.632 3.960 -0.090 0.000 0.260 251 G C 0.483 175.480 174.900 0.163 0.000 0.976 251 G CA 0.529 45.730 45.100 0.169 0.000 0.655 251 G HN 0.266 nan 8.290 nan 0.000 0.533 252 V N -1.570 118.452 119.914 0.181 0.000 5.812 252 V HA 0.942 5.007 4.120 -0.090 0.000 0.138 252 V C 0.117 176.379 176.094 0.280 0.000 1.053 252 V CA 0.589 62.999 62.300 0.184 0.000 1.322 252 V CB 0.565 32.478 31.823 0.149 0.000 2.412 252 V HN 0.659 nan 8.190 nan 0.000 0.316 253 F N -0.840 119.152 119.950 0.070 0.000 2.719 253 F HA 0.672 5.146 4.527 -0.089 0.000 0.309 253 F C -0.129 175.729 175.800 0.096 0.000 1.138 253 F CA 0.449 58.490 58.000 0.068 0.000 0.943 253 F CB 1.453 40.479 39.000 0.043 0.000 1.304 253 F HN 0.923 nan 8.300 nan 0.000 0.445 254 G N 1.097 109.496 108.800 -0.670 0.000 2.612 254 G HA2 0.490 4.396 3.960 -0.090 0.000 0.686 254 G HA3 0.490 4.396 3.960 -0.090 0.000 0.686 254 G C -0.868 173.966 174.900 -0.110 0.000 1.274 254 G CA -0.213 44.702 45.100 -0.308 0.000 0.849 254 G HN 1.842 nan 8.290 nan 0.000 0.595 255 G N -1.342 107.488 108.800 0.050 0.000 2.788 255 G HA2 1.126 5.031 3.960 -0.090 0.000 0.293 255 G HA3 1.126 5.031 3.960 -0.090 0.000 0.293 255 G C -0.972 174.123 174.900 0.325 0.000 1.392 255 G CA 0.393 45.549 45.100 0.093 0.000 0.810 255 G HN 2.302 nan 8.290 nan 0.000 0.508 256 Y N -1.828 118.593 120.300 0.201 0.000 2.750 256 Y HA 0.760 5.255 4.550 -0.092 0.000 0.335 256 Y C -1.016 175.000 175.900 0.193 0.000 1.252 256 Y CA -1.795 56.480 58.100 0.291 0.000 1.064 256 Y CB 0.902 39.483 38.460 0.202 0.000 1.321 256 Y HN 0.888 nan 8.280 nan 0.000 0.451 257 I N 0.264 121.143 120.570 0.515 0.000 2.785 257 I HA 1.057 5.173 4.170 -0.090 0.000 0.302 257 I C -1.069 175.284 176.117 0.393 0.000 1.069 257 I CA -1.334 60.161 61.300 0.325 0.000 1.045 257 I CB 2.396 40.511 38.000 0.193 0.000 1.236 257 I HN 0.994 nan 8.210 nan 0.000 0.429 258 A N 3.805 126.793 122.820 0.279 0.000 2.374 258 A HA 1.009 5.275 4.320 -0.090 0.000 0.305 258 A C -0.528 177.156 177.584 0.167 0.000 1.053 258 A CA 0.018 52.181 52.037 0.212 0.000 0.726 258 A CB 1.340 20.470 19.000 0.216 0.000 1.229 258 A HN 1.601 nan 8.150 nan 0.000 0.431 259 A N 0.874 123.774 122.820 0.134 0.000 2.467 259 A HA 0.822 5.088 4.320 -0.090 0.000 0.301 259 A C 0.183 177.823 177.584 0.093 0.000 1.126 259 A CA 0.122 52.224 52.037 0.108 0.000 0.632 259 A CB -0.241 18.810 19.000 0.085 0.000 1.331 259 A HN 2.370 nan 8.150 nan 0.000 0.482 260 S N -0.017 115.733 115.700 0.083 0.000 2.572 260 S HA 0.390 4.806 4.470 -0.090 0.000 0.267 260 S C 1.419 176.054 174.600 0.058 0.000 1.361 260 S CA 0.465 58.707 58.200 0.070 0.000 1.009 260 S CB 0.684 63.925 63.200 0.069 0.000 0.888 260 S HN 2.245 nan 8.310 nan 0.000 0.553 261 A N 2.202 125.049 122.820 0.045 0.000 1.908 261 A HA -0.110 4.156 4.320 -0.090 0.000 0.218 261 A C 2.442 180.045 177.584 0.031 0.000 1.181 261 A CA 1.516 53.572 52.037 0.031 0.000 0.627 261 A CB -0.782 18.233 19.000 0.025 0.000 0.818 261 A HN 0.906 nan 8.150 nan 0.000 0.445 262 R N -1.794 118.731 120.500 0.042 0.000 2.080 262 R HA -0.184 4.102 4.340 -0.090 0.000 0.236 262 R C 2.283 178.612 176.300 0.048 0.000 1.137 262 R CA 1.866 57.993 56.100 0.045 0.000 0.943 262 R CB -0.481 29.855 30.300 0.059 0.000 0.846 262 R HN 0.561 nan 8.270 nan 0.000 0.431 263 M N 0.520 120.162 119.600 0.071 0.000 2.080 263 M HA -0.156 4.270 4.480 -0.090 0.000 0.260 263 M C 2.124 178.456 176.300 0.054 0.000 1.068 263 M CA 1.566 56.917 55.300 0.085 0.000 1.109 263 M CB -0.147 32.523 32.600 0.117 0.000 1.342 263 M HN -0.060 nan 8.290 nan 0.000 0.405 264 V N 0.285 120.224 119.914 0.041 0.000 2.255 264 V HA -0.293 3.772 4.120 -0.090 0.000 0.247 264 V C 2.153 178.218 176.094 -0.048 0.000 1.051 264 V CA 2.331 64.633 62.300 0.004 0.000 1.018 264 V CB -0.956 30.868 31.823 0.003 0.000 0.641 264 V HN 0.510 nan 8.190 nan 0.000 0.445 265 D N -0.138 120.246 120.400 -0.026 0.000 2.178 265 D HA -0.130 4.456 4.640 -0.090 0.000 0.201 265 D C 2.080 178.376 176.300 -0.006 0.000 0.980 265 D CA 1.538 55.518 54.000 -0.033 0.000 0.842 265 D CB -0.044 40.752 40.800 -0.007 0.000 0.948 265 D HN 0.407 nan 8.370 nan 0.000 0.472 266 A N -0.272 122.561 122.820 0.020 0.000 1.872 266 A HA -0.040 4.226 4.320 -0.090 0.000 0.214 266 A C 2.559 180.199 177.584 0.093 0.000 1.187 266 A CA 1.248 53.325 52.037 0.067 0.000 0.614 266 A CB -0.687 18.292 19.000 -0.036 0.000 0.826 266 A HN 0.160 nan 8.150 nan 0.000 0.442 267 V N 0.464 120.394 119.914 0.027 0.000 2.223 267 V HA -0.275 3.791 4.120 -0.090 0.000 0.244 267 V C 2.665 178.737 176.094 -0.036 0.000 1.045 267 V CA 2.155 64.486 62.300 0.051 0.000 1.000 267 V CB -0.848 31.032 31.823 0.095 0.000 0.635 267 V HN 0.607 nan 8.190 nan 0.000 0.445 268 R N 0.171 120.500 120.500 -0.285 0.000 2.208 268 R HA -0.244 4.041 4.340 -0.090 0.000 0.262 268 R C 2.179 178.346 176.300 -0.221 0.000 1.166 268 R CA 2.492 58.206 56.100 -0.643 0.000 0.987 268 R CB -0.649 29.342 30.300 -0.514 0.000 0.887 268 R HN 0.560 nan 8.270 nan 0.000 0.459 269 S N -1.485 114.185 115.700 -0.050 0.000 2.486 269 S HA 0.035 4.451 4.470 -0.090 0.000 0.220 269 S C 0.617 175.140 174.600 -0.128 0.000 1.011 269 S CA 0.358 58.525 58.200 -0.055 0.000 0.921 269 S CB 0.185 63.367 63.200 -0.030 0.000 0.785 269 S HN 0.407 nan 8.310 nan 0.000 0.517 270 Y N 0.442 120.744 120.300 0.002 0.000 2.527 270 Y HA 0.516 5.013 4.550 -0.088 0.000 0.247 270 Y C 0.679 176.635 175.900 0.093 0.000 1.138 270 Y CA -0.682 57.440 58.100 0.036 0.000 1.228 270 Y CB 0.431 38.892 38.460 0.002 0.000 1.252 270 Y HN 0.109 nan 8.280 nan 0.000 0.531 271 A N 1.793 124.768 122.820 0.257 0.000 2.279 271 A HA 0.370 4.635 4.320 -0.090 0.000 0.306 271 A C -1.718 176.059 177.584 0.321 0.000 1.300 271 A CA -1.404 50.808 52.037 0.291 0.000 0.925 271 A CB 0.325 19.534 19.000 0.348 0.000 1.152 271 A HN 0.016 nan 8.150 nan 0.000 0.544 272 P HA -0.162 nan 4.420 nan 0.000 0.216 272 P C 1.649 179.208 177.300 0.432 0.000 1.150 272 P CA 1.983 65.362 63.100 0.466 0.000 0.837 272 P CB 0.068 31.988 31.700 0.366 0.000 0.786 273 G N -1.400 107.615 108.800 0.359 0.000 2.470 273 G HA2 -0.255 3.651 3.960 -0.090 0.000 0.220 273 G HA3 -0.255 3.651 3.960 -0.090 0.000 0.220 273 G C 1.298 176.439 174.900 0.401 0.000 1.121 273 G CA 0.276 45.591 45.100 0.359 0.000 0.766 273 G HN 0.270 nan 8.290 nan 0.000 0.553 274 F N 0.518 120.624 119.950 0.260 0.000 2.274 274 F HA 0.310 4.784 4.527 -0.089 0.000 0.288 274 F C 2.343 178.109 175.800 -0.057 0.000 1.069 274 F CA 0.245 58.267 58.000 0.036 0.000 1.343 274 F CB 0.027 38.965 39.000 -0.104 0.000 1.089 274 F HN 0.046 nan 8.300 nan 0.000 0.517 275 I N -0.324 120.264 120.570 0.030 0.000 2.142 275 I HA -0.270 3.846 4.170 -0.090 0.000 0.240 275 I C 1.021 176.886 176.117 -0.420 0.000 1.078 275 I CA 1.416 62.543 61.300 -0.289 0.000 1.343 275 I CB -0.437 37.254 38.000 -0.515 0.000 1.046 275 I HN -0.006 nan 8.210 nan 0.000 0.405 276 F N 0.406 120.340 119.950 -0.027 0.000 2.777 276 F HA 0.264 4.737 4.527 -0.091 0.000 0.291 276 F C 0.646 176.424 175.800 -0.037 0.000 1.187 276 F CA 0.033 58.017 58.000 -0.026 0.000 1.406 276 F CB 0.004 39.010 39.000 0.011 0.000 0.982 276 F HN -0.166 nan 8.300 nan 0.000 0.509 277 S N -0.730 114.988 115.700 0.031 0.000 2.536 277 S HA 0.397 4.813 4.470 -0.090 0.000 0.271 277 S C -0.178 174.379 174.600 -0.070 0.000 1.134 277 S CA -0.613 57.598 58.200 0.017 0.000 0.897 277 S CB 0.982 64.214 63.200 0.052 0.000 1.094 277 S HN 0.017 nan 8.310 nan 0.000 0.473 278 T N 3.594 118.131 114.554 -0.029 0.000 2.934 278 T HA 0.177 4.473 4.350 -0.090 0.000 0.306 278 T C 0.676 175.339 174.700 -0.061 0.000 1.042 278 T CA 0.212 62.285 62.100 -0.044 0.000 1.145 278 T CB 0.098 68.965 68.868 -0.001 0.000 0.982 278 T HN 0.791 nan 8.240 nan 0.000 0.544 279 S N 3.593 119.229 115.700 -0.107 0.000 2.584 279 S HA 0.306 4.722 4.470 -0.090 0.000 0.270 279 S C 0.381 175.055 174.600 0.123 0.000 1.346 279 S CA -1.050 57.097 58.200 -0.088 0.000 1.018 279 S CB 0.110 63.127 63.200 -0.305 0.000 0.899 279 S HN 0.563 nan 8.310 nan 0.000 0.542 280 L N 1.990 123.370 121.223 0.262 0.000 2.543 280 L HA 0.153 4.439 4.340 -0.090 0.000 0.285 280 L C -1.998 175.007 176.870 0.225 0.000 1.236 280 L CA -1.360 53.637 54.840 0.262 0.000 0.871 280 L CB -0.352 41.847 42.059 0.234 0.000 1.121 280 L HN 0.502 nan 8.230 nan 0.000 0.501 281 P HA 0.008 nan 4.420 nan 0.000 0.262 281 P C -2.039 175.199 177.300 -0.103 0.000 1.182 281 P CA -0.933 62.172 63.100 0.009 0.000 0.761 281 P CB 0.180 31.865 31.700 -0.025 0.000 0.795 282 P HA -0.247 nan 4.420 nan 0.000 0.216 282 P C 1.283 178.294 177.300 -0.481 0.000 1.150 282 P CA 1.976 64.825 63.100 -0.418 0.000 0.843 282 P CB -0.283 31.099 31.700 -0.530 0.000 0.787 283 A N -0.468 122.146 122.820 -0.343 0.000 1.908 283 A HA -0.204 4.062 4.320 -0.090 0.000 0.218 283 A C 2.095 179.590 177.584 -0.148 0.000 1.181 283 A CA 1.551 53.440 52.037 -0.247 0.000 0.627 283 A CB -1.503 17.389 19.000 -0.180 0.000 0.818 283 A HN 0.044 nan 8.150 nan 0.000 0.445 284 I N 0.001 120.512 120.570 -0.099 0.000 2.179 284 I HA -0.236 3.880 4.170 -0.090 0.000 0.242 284 I C 2.939 179.042 176.117 -0.023 0.000 1.088 284 I CA 1.414 62.704 61.300 -0.015 0.000 1.357 284 I CB -1.676 36.370 38.000 0.076 0.000 1.051 284 I HN 0.363 nan 8.210 nan 0.000 0.409 285 A N 0.739 123.504 122.820 -0.092 0.000 1.933 285 A HA -0.103 4.163 4.320 -0.090 0.000 0.218 285 A C 2.571 180.139 177.584 -0.026 0.000 1.175 285 A CA 1.935 53.917 52.037 -0.091 0.000 0.628 285 A CB -0.765 18.085 19.000 -0.250 0.000 0.814 285 A HN 0.415 nan 8.150 nan 0.000 0.444 286 A N -0.395 122.412 122.820 -0.021 0.000 1.877 286 A HA 0.113 4.379 4.320 -0.090 0.000 0.216 286 A C 2.430 180.023 177.584 0.015 0.000 1.186 286 A CA 1.998 54.073 52.037 0.064 0.000 0.620 286 A CB -1.432 17.592 19.000 0.040 0.000 0.822 286 A HN 0.709 nan 8.150 nan 0.000 0.443 287 G N -0.555 108.236 108.800 -0.015 0.000 2.433 287 G HA2 -0.004 3.902 3.960 -0.090 0.000 0.216 287 G HA3 -0.004 3.902 3.960 -0.090 0.000 0.216 287 G C 1.796 176.694 174.900 -0.002 0.000 1.186 287 G CA 1.616 46.710 45.100 -0.009 0.000 0.779 287 G HN 0.826 nan 8.290 nan 0.000 0.543 288 A N -0.153 122.668 122.820 0.002 0.000 1.908 288 A HA -0.117 4.149 4.320 -0.090 0.000 0.218 288 A C 2.306 179.827 177.584 -0.105 0.000 1.181 288 A CA 2.099 54.122 52.037 -0.022 0.000 0.627 288 A CB -0.542 18.462 19.000 0.006 0.000 0.818 288 A HN 0.387 nan 8.150 nan 0.000 0.445 289 Q N -0.371 119.383 119.800 -0.076 0.000 2.096 289 Q HA -0.195 4.091 4.340 -0.090 0.000 0.204 289 Q C 2.303 178.254 176.000 -0.082 0.000 0.982 289 Q CA 1.903 57.649 55.803 -0.095 0.000 0.850 289 Q CB -0.392 28.317 28.738 -0.048 0.000 0.901 289 Q HN 0.597 nan 8.270 nan 0.000 0.422 290 A N -0.069 122.727 122.820 -0.040 0.000 1.933 290 A HA -0.154 4.112 4.320 -0.090 0.000 0.218 290 A C 2.298 179.872 177.584 -0.016 0.000 1.175 290 A CA 1.847 53.872 52.037 -0.021 0.000 0.628 290 A CB -0.768 18.222 19.000 -0.015 0.000 0.814 290 A HN 0.433 nan 8.150 nan 0.000 0.444 291 S N -0.412 115.271 115.700 -0.029 0.000 2.356 291 S HA -0.128 4.288 4.470 -0.090 0.000 0.223 291 S C 1.908 176.529 174.600 0.035 0.000 1.032 291 S CA 1.507 59.727 58.200 0.033 0.000 1.005 291 S CB -0.492 62.767 63.200 0.098 0.000 0.867 291 S HN 0.496 nan 8.310 nan 0.000 0.449 292 I N 1.500 121.926 120.570 -0.239 0.000 2.142 292 I HA -0.170 3.946 4.170 -0.090 0.000 0.240 292 I C 2.819 178.867 176.117 -0.116 0.000 1.078 292 I CA 1.131 62.198 61.300 -0.389 0.000 1.343 292 I CB -0.693 36.936 38.000 -0.617 0.000 1.046 292 I HN 0.356 nan 8.210 nan 0.000 0.405 293 A N 0.853 123.620 122.820 -0.087 0.000 1.892 293 A HA -0.300 3.966 4.320 -0.090 0.000 0.218 293 A C 2.266 179.860 177.584 0.017 0.000 1.188 293 A CA 1.893 53.909 52.037 -0.036 0.000 0.631 293 A CB -1.127 17.862 19.000 -0.018 0.000 0.822 293 A HN 0.468 nan 8.150 nan 0.000 0.447 294 F N 0.351 120.248 119.950 -0.088 0.000 2.134 294 F HA -0.080 4.393 4.527 -0.090 0.000 0.299 294 F C 1.815 177.583 175.800 -0.054 0.000 1.097 294 F CA 1.615 59.561 58.000 -0.091 0.000 1.264 294 F CB -0.256 38.631 39.000 -0.189 0.000 1.001 294 F HN 0.123 nan 8.300 nan 0.000 0.479 295 L N 0.006 121.228 121.223 -0.002 0.000 2.456 295 L HA -0.151 4.134 4.340 -0.090 0.000 0.224 295 L C 2.079 178.882 176.870 -0.113 0.000 1.148 295 L CA 0.905 55.712 54.840 -0.056 0.000 0.825 295 L CB -0.539 41.628 42.059 0.179 0.000 0.937 295 L HN 0.104 nan 8.230 nan 0.000 0.450 296 K N -0.455 119.875 120.400 -0.117 0.000 2.365 296 K HA -0.013 4.252 4.320 -0.090 0.000 0.197 296 K C 1.101 177.610 176.600 -0.151 0.000 1.042 296 K CA 0.572 56.792 56.287 -0.112 0.000 0.987 296 K CB 0.062 32.506 32.500 -0.094 0.000 0.779 296 K HN 0.381 nan 8.250 nan 0.000 0.484 297 T N -2.788 111.625 114.554 -0.235 0.000 2.849 297 T HA 0.319 4.615 4.350 -0.090 0.000 0.284 297 T C 1.317 175.873 174.700 -0.240 0.000 1.004 297 T CA -0.257 61.701 62.100 -0.235 0.000 1.021 297 T CB 1.716 70.403 68.868 -0.301 0.000 1.013 297 T HN 0.031 nan 8.240 nan 0.000 0.527 298 A N 0.666 123.385 122.820 -0.169 0.000 1.978 298 A HA -0.075 4.191 4.320 -0.090 0.000 0.220 298 A C 2.275 179.762 177.584 -0.162 0.000 1.170 298 A CA 1.227 53.184 52.037 -0.134 0.000 0.636 298 A CB -0.823 18.127 19.000 -0.085 0.000 0.810 298 A HN 0.889 nan 8.150 nan 0.000 0.448 299 E N -0.379 119.684 120.200 -0.228 0.000 2.153 299 E HA -0.128 4.168 4.350 -0.090 0.000 0.194 299 E C 2.115 178.511 176.600 -0.341 0.000 0.988 299 E CA 1.095 57.358 56.400 -0.229 0.000 0.811 299 E CB -0.647 28.955 29.700 -0.163 0.000 0.746 299 E HN 0.607 nan 8.360 nan 0.000 0.466 300 G N 1.000 109.461 108.800 -0.565 0.000 2.403 300 G HA2 -0.294 3.612 3.960 -0.090 0.000 0.216 300 G HA3 -0.294 3.612 3.960 -0.090 0.000 0.216 300 G C 1.614 176.408 174.900 -0.178 0.000 1.154 300 G CA 0.614 45.474 45.100 -0.400 0.000 0.784 300 G HN 0.200 nan 8.290 nan 0.000 0.538 301 Q N 0.769 120.469 119.800 -0.167 0.000 2.181 301 Q HA -0.054 4.232 4.340 -0.090 0.000 0.205 301 Q C 2.384 178.333 176.000 -0.086 0.000 0.980 301 Q CA 1.626 57.361 55.803 -0.113 0.000 0.862 301 Q CB -0.240 28.441 28.738 -0.096 0.000 0.905 301 Q HN 0.500 nan 8.270 nan 0.000 0.429 302 K N -0.462 119.895 120.400 -0.072 0.000 2.057 302 K HA -0.112 4.154 4.320 -0.090 0.000 0.207 302 K C 2.049 178.628 176.600 -0.036 0.000 1.049 302 K CA 1.423 57.687 56.287 -0.039 0.000 0.931 302 K CB -0.216 32.277 32.500 -0.011 0.000 0.714 302 K HN 0.241 nan 8.250 nan 0.000 0.440 303 L N 0.583 121.796 121.223 -0.018 0.000 2.046 303 L HA -0.194 4.092 4.340 -0.090 0.000 0.208 303 L C 2.528 179.354 176.870 -0.072 0.000 1.077 303 L CA 1.293 56.128 54.840 -0.009 0.000 0.747 303 L CB -0.406 41.694 42.059 0.068 0.000 0.896 303 L HN 0.174 nan 8.230 nan 0.000 0.432 304 R N 0.057 120.496 120.500 -0.103 0.000 2.070 304 R HA -0.161 4.125 4.340 -0.090 0.000 0.233 304 R C 1.969 178.183 176.300 -0.142 0.000 1.137 304 R CA 1.723 57.724 56.100 -0.165 0.000 0.945 304 R CB -0.511 29.673 30.300 -0.193 0.000 0.845 304 R HN 0.352 nan 8.270 nan 0.000 0.430 305 D N 0.704 121.044 120.400 -0.101 0.000 2.133 305 D HA -0.169 4.416 4.640 -0.090 0.000 0.195 305 D C 1.802 178.052 176.300 -0.084 0.000 0.997 305 D CA 1.654 55.611 54.000 -0.071 0.000 0.840 305 D CB -0.346 40.426 40.800 -0.046 0.000 0.947 305 D HN 0.281 nan 8.370 nan 0.000 0.452 306 A N 0.670 123.417 122.820 -0.121 0.000 1.902 306 A HA -0.243 4.023 4.320 -0.090 0.000 0.217 306 A C 2.152 179.525 177.584 -0.351 0.000 1.181 306 A CA 1.859 53.752 52.037 -0.240 0.000 0.623 306 A CB -0.707 18.155 19.000 -0.231 0.000 0.818 306 A HN 0.278 nan 8.150 nan 0.000 0.443 307 Q N -0.992 118.686 119.800 -0.204 0.000 1.993 307 Q HA -0.262 4.024 4.340 -0.090 0.000 0.202 307 Q C 2.209 178.201 176.000 -0.015 0.000 0.984 307 Q CA 1.790 57.528 55.803 -0.108 0.000 0.837 307 Q CB -0.239 28.440 28.738 -0.099 0.000 0.902 307 Q HN 0.610 nan 8.270 nan 0.000 0.423 308 Q N 0.203 119.983 119.800 -0.034 0.000 2.096 308 Q HA -0.238 4.048 4.340 -0.090 0.000 0.208 308 Q C 2.031 178.082 176.000 0.085 0.000 0.993 308 Q CA 1.960 57.786 55.803 0.039 0.000 0.862 308 Q CB -0.583 28.163 28.738 0.013 0.000 0.915 308 Q HN 0.457 nan 8.270 nan 0.000 0.416 309 M N 0.190 119.828 119.600 0.063 0.000 2.065 309 M HA -0.189 4.237 4.480 -0.090 0.000 0.259 309 M C 1.807 178.252 176.300 0.242 0.000 1.069 309 M CA 1.912 57.289 55.300 0.128 0.000 1.110 309 M CB -0.675 31.993 32.600 0.114 0.000 1.328 309 M HN 0.318 nan 8.290 nan 0.000 0.405 310 H N -0.686 118.438 119.070 0.091 0.000 2.421 310 H HA -0.022 4.480 4.556 -0.090 0.000 0.298 310 H C 1.963 177.364 175.328 0.121 0.000 1.087 310 H CA 0.730 56.849 56.048 0.118 0.000 1.330 310 H CB -0.145 29.709 29.762 0.153 0.000 1.388 310 H HN 0.608 nan 8.280 nan 0.000 0.526 311 A N 1.702 124.672 122.820 0.250 0.000 1.873 311 A HA -0.177 4.089 4.320 -0.090 0.000 0.215 311 A C 2.191 179.852 177.584 0.128 0.000 1.186 311 A CA 1.395 53.544 52.037 0.187 0.000 0.616 311 A CB -0.294 18.825 19.000 0.198 0.000 0.823 311 A HN 0.277 nan 8.150 nan 0.000 0.442 312 K N -0.476 119.998 120.400 0.123 0.000 2.044 312 K HA -0.131 4.135 4.320 -0.090 0.000 0.210 312 K C 1.914 178.549 176.600 0.058 0.000 1.049 312 K CA 1.613 57.952 56.287 0.085 0.000 0.927 312 K CB -0.483 32.067 32.500 0.084 0.000 0.713 312 K HN 0.296 nan 8.250 nan 0.000 0.443 313 V N 1.522 121.480 119.914 0.073 0.000 2.295 313 V HA -0.238 3.828 4.120 -0.090 0.000 0.246 313 V C 2.204 178.295 176.094 -0.005 0.000 1.049 313 V CA 1.431 63.752 62.300 0.035 0.000 1.024 313 V CB -0.375 31.471 31.823 0.038 0.000 0.648 313 V HN 0.264 nan 8.190 nan 0.000 0.447 314 L N 0.275 121.500 121.223 0.004 0.000 2.012 314 L HA -0.198 4.088 4.340 -0.090 0.000 0.210 314 L C 2.386 179.191 176.870 -0.108 0.000 1.073 314 L CA 2.022 56.817 54.840 -0.075 0.000 0.748 314 L CB -0.803 41.217 42.059 -0.065 0.000 0.891 314 L HN 0.258 nan 8.230 nan 0.000 0.431 315 K N -1.281 119.088 120.400 -0.052 0.000 2.057 315 K HA -0.211 4.055 4.320 -0.090 0.000 0.207 315 K C 2.117 178.676 176.600 -0.069 0.000 1.049 315 K CA 1.773 58.025 56.287 -0.059 0.000 0.931 315 K CB -0.388 32.102 32.500 -0.016 0.000 0.714 315 K HN 0.357 nan 8.250 nan 0.000 0.440 316 M N 1.059 120.631 119.600 -0.047 0.000 2.065 316 M HA -0.188 4.238 4.480 -0.090 0.000 0.259 316 M C 1.819 178.075 176.300 -0.072 0.000 1.069 316 M CA 1.716 56.989 55.300 -0.046 0.000 1.110 316 M CB -0.215 32.370 32.600 -0.024 0.000 1.328 316 M HN 0.039 nan 8.290 nan 0.000 0.405 317 R N 0.401 120.848 120.500 -0.088 0.000 2.115 317 R HA -0.046 4.240 4.340 -0.090 0.000 0.230 317 R C 2.220 178.425 176.300 -0.158 0.000 1.111 317 R CA 1.151 57.183 56.100 -0.113 0.000 0.976 317 R CB -0.908 29.319 30.300 -0.121 0.000 0.870 317 R HN 0.491 nan 8.270 nan 0.000 0.445 318 L N 0.486 121.595 121.223 -0.191 0.000 2.109 318 L HA -0.093 4.193 4.340 -0.090 0.000 0.207 318 L C 2.326 179.078 176.870 -0.196 0.000 1.086 318 L CA 1.214 55.911 54.840 -0.238 0.000 0.760 318 L CB -0.346 41.541 42.059 -0.287 0.000 0.910 318 L HN 0.079 nan 8.230 nan 0.000 0.437 319 K N 0.492 120.806 120.400 -0.142 0.000 2.147 319 K HA -0.104 4.162 4.320 -0.090 0.000 0.205 319 K C 2.028 178.565 176.600 -0.105 0.000 1.049 319 K CA 1.259 57.478 56.287 -0.113 0.000 0.936 319 K CB -0.237 32.215 32.500 -0.081 0.000 0.722 319 K HN 0.255 nan 8.250 nan 0.000 0.446 320 A N 0.588 123.347 122.820 -0.102 0.000 2.248 320 A HA -0.032 4.234 4.320 -0.090 0.000 0.210 320 A C 1.649 179.174 177.584 -0.098 0.000 1.174 320 A CA 0.936 52.922 52.037 -0.085 0.000 0.750 320 A CB -0.224 18.731 19.000 -0.075 0.000 0.780 320 A HN 0.200 nan 8.150 nan 0.000 0.478 321 L N -2.251 118.890 121.223 -0.137 0.000 2.817 321 L HA 0.281 4.567 4.340 -0.090 0.000 0.248 321 L C 1.256 178.025 176.870 -0.168 0.000 1.133 321 L CA 0.542 55.287 54.840 -0.159 0.000 0.935 321 L CB 0.435 42.356 42.059 -0.230 0.000 1.266 321 L HN 0.525 nan 8.230 nan 0.000 0.535 322 G N 1.227 109.935 108.800 -0.153 0.000 2.255 322 G HA2 -0.215 3.691 3.960 -0.090 0.000 0.239 322 G HA3 -0.215 3.691 3.960 -0.090 0.000 0.239 322 G C -0.111 174.688 174.900 -0.168 0.000 1.083 322 G CA -0.165 44.859 45.100 -0.128 0.000 0.826 322 G HN 0.101 nan 8.290 nan 0.000 0.493 323 M N 0.238 119.710 119.600 -0.213 0.000 2.537 323 M HA 0.381 4.807 4.480 -0.090 0.000 0.324 323 M C -1.939 174.264 176.300 -0.163 0.000 1.187 323 M CA -1.971 53.156 55.300 -0.288 0.000 0.993 323 M CB 1.715 34.064 32.600 -0.417 0.000 1.666 323 M HN 0.002 nan 8.290 nan 0.000 0.461 324 P HA 0.216 nan 4.420 nan 0.000 0.230 324 P C -0.778 176.501 177.300 -0.035 0.000 1.791 324 P CA 0.064 63.147 63.100 -0.029 0.000 1.020 324 P CB -0.861 30.869 31.700 0.049 0.000 1.977 325 I N 1.157 121.687 120.570 -0.066 0.000 2.321 325 I HA 0.364 4.480 4.170 -0.090 0.000 0.291 325 I C -0.439 175.639 176.117 -0.065 0.000 0.998 325 I CA -1.373 59.892 61.300 -0.059 0.000 1.227 325 I CB 0.726 38.674 38.000 -0.086 0.000 1.368 325 I HN -0.096 nan 8.210 nan 0.000 0.466 326 I N 6.589 127.123 120.570 -0.061 0.000 2.325 326 I HA 0.320 4.436 4.170 -0.090 0.000 0.291 326 I C -0.526 175.488 176.117 -0.171 0.000 1.019 326 I CA -0.262 60.962 61.300 -0.127 0.000 1.302 326 I CB 0.852 38.798 38.000 -0.089 0.000 1.401 326 I HN 0.533 nan 8.210 nan 0.000 0.485 327 D N 4.887 125.139 120.400 -0.247 0.000 2.461 327 D HA 0.269 4.855 4.640 -0.090 0.000 0.240 327 D C 0.072 176.237 176.300 -0.225 0.000 1.094 327 D CA -0.397 53.506 54.000 -0.163 0.000 0.868 327 D CB 0.584 41.340 40.800 -0.074 0.000 1.062 327 D HN 0.479 nan 8.370 nan 0.000 0.530 328 H N 1.674 120.787 119.070 0.071 0.000 2.505 328 H HA 0.340 4.842 4.556 -0.089 0.000 0.289 328 H C 1.436 176.909 175.328 0.243 0.000 1.052 328 H CA 0.298 56.423 56.048 0.128 0.000 1.156 328 H CB 0.891 30.714 29.762 0.101 0.000 1.507 328 H HN 0.606 nan 8.280 nan 0.000 0.548 329 G N 1.046 110.014 108.800 0.280 0.000 2.143 329 G HA2 -0.329 3.577 3.960 -0.090 0.000 0.248 329 G HA3 -0.329 3.577 3.960 -0.090 0.000 0.248 329 G C 0.504 175.694 174.900 0.484 0.000 0.991 329 G CA 0.488 45.795 45.100 0.344 0.000 0.689 329 G HN 0.584 nan 8.290 nan 0.000 0.522 330 S N -1.127 114.759 115.700 0.311 0.000 2.768 330 S HA 0.665 5.080 4.470 -0.090 0.000 0.300 330 S C 1.363 176.100 174.600 0.228 0.000 1.122 330 S CA 0.224 58.589 58.200 0.274 0.000 0.995 330 S CB 0.947 64.020 63.200 -0.213 0.000 1.195 330 S HN 0.855 nan 8.310 nan 0.000 0.547 331 H N -0.352 118.828 119.070 0.182 0.000 2.555 331 H HA 0.342 4.843 4.556 -0.091 0.000 0.269 331 H C 0.279 175.667 175.328 0.101 0.000 0.988 331 H CA -0.071 56.043 56.048 0.110 0.000 1.178 331 H CB -0.493 29.286 29.762 0.028 0.000 1.373 331 H HN 0.438 nan 8.280 nan 0.000 0.588 332 I N 2.085 122.419 120.570 -0.392 0.000 2.395 332 I HA 0.070 4.186 4.170 -0.090 0.000 0.289 332 I C -0.306 175.793 176.117 -0.030 0.000 1.023 332 I CA -0.578 60.592 61.300 -0.218 0.000 1.350 332 I CB 1.917 39.729 38.000 -0.313 0.000 1.409 332 I HN -0.118 nan 8.210 nan 0.000 0.507 333 V N 8.253 128.204 119.914 0.062 0.000 2.276 333 V HA 0.282 4.348 4.120 -0.090 0.000 0.268 333 V C -2.359 173.816 176.094 0.135 0.000 1.032 333 V CA -1.489 60.869 62.300 0.096 0.000 0.810 333 V CB 0.850 32.748 31.823 0.125 0.000 1.060 333 V HN 0.562 nan 8.190 nan 0.000 0.446 334 P HA 0.386 nan 4.420 nan 0.000 0.290 334 P C -0.719 176.621 177.300 0.066 0.000 1.276 334 P CA -0.388 62.744 63.100 0.054 0.000 0.808 334 P CB 1.969 33.681 31.700 0.020 0.000 0.966 335 V N 4.531 124.498 119.914 0.089 0.000 2.326 335 V HA 0.162 4.228 4.120 -0.090 0.000 0.281 335 V C 0.269 176.410 176.094 0.079 0.000 1.015 335 V CA -0.790 61.560 62.300 0.084 0.000 0.823 335 V CB 1.724 33.637 31.823 0.150 0.000 1.009 335 V HN 0.260 nan 8.190 nan 0.000 0.436 336 V N 6.374 126.327 119.914 0.066 0.000 2.455 336 V HA 0.230 4.295 4.120 -0.090 0.000 0.273 336 V C 0.999 177.158 176.094 0.108 0.000 1.045 336 V CA -0.004 62.337 62.300 0.069 0.000 0.976 336 V CB 1.214 33.068 31.823 0.052 0.000 0.993 336 V HN 0.661 nan 8.190 nan 0.000 0.475 337 I N 3.023 123.657 120.570 0.108 0.000 2.927 337 I HA 0.231 4.347 4.170 -0.090 0.000 0.268 337 I C 2.032 178.220 176.117 0.119 0.000 1.153 337 I CA 1.460 62.842 61.300 0.138 0.000 1.459 337 I CB -0.886 37.175 38.000 0.100 0.000 1.149 337 I HN 0.928 nan 8.210 nan 0.000 0.443 338 G N 1.574 110.426 108.800 0.085 0.000 2.176 338 G HA2 -0.277 3.629 3.960 -0.090 0.000 0.253 338 G HA3 -0.277 3.629 3.960 -0.090 0.000 0.253 338 G C 0.061 175.000 174.900 0.066 0.000 0.979 338 G CA 0.540 45.681 45.100 0.069 0.000 0.641 338 G HN 0.476 nan 8.290 nan 0.000 0.530 339 D N -0.893 119.556 120.400 0.081 0.000 2.936 339 D HA 0.563 5.149 4.640 -0.090 0.000 0.238 339 D C -0.769 175.581 176.300 0.082 0.000 1.248 339 D CA -1.339 52.708 54.000 0.078 0.000 0.903 339 D CB 1.971 42.825 40.800 0.089 0.000 1.544 339 D HN -0.071 nan 8.370 nan 0.000 0.543 340 P HA -0.154 nan 4.420 nan 0.000 0.216 340 P C 1.347 178.692 177.300 0.074 0.000 1.153 340 P CA 0.687 63.830 63.100 0.072 0.000 0.848 340 P CB 0.349 32.095 31.700 0.077 0.000 0.787 341 V N -0.050 119.913 119.914 0.082 0.000 2.307 341 V HA -0.211 3.855 4.120 -0.090 0.000 0.245 341 V C 2.753 178.909 176.094 0.103 0.000 1.045 341 V CA 2.153 64.504 62.300 0.085 0.000 1.024 341 V CB -1.794 30.073 31.823 0.074 0.000 0.651 341 V HN 0.135 nan 8.190 nan 0.000 0.449 342 H N 0.738 119.807 119.070 -0.002 0.000 2.421 342 H HA -0.121 4.381 4.556 -0.090 0.000 0.298 342 H C 2.297 177.611 175.328 -0.023 0.000 1.087 342 H CA 2.073 58.105 56.048 -0.027 0.000 1.330 342 H CB -0.357 29.380 29.762 -0.042 0.000 1.388 342 H HN 0.384 nan 8.280 nan 0.000 0.526 343 T N 0.071 114.604 114.554 -0.034 0.000 2.684 343 T HA -0.185 4.111 4.350 -0.090 0.000 0.267 343 T C 1.954 176.617 174.700 -0.062 0.000 1.036 343 T CA 1.764 63.824 62.100 -0.067 0.000 1.148 343 T CB -0.139 68.729 68.868 -0.000 0.000 0.863 343 T HN 0.351 nan 8.240 nan 0.000 0.436 344 K N 1.140 121.533 120.400 -0.012 0.000 2.057 344 K HA 0.010 4.276 4.320 -0.090 0.000 0.207 344 K C 2.466 179.058 176.600 -0.014 0.000 1.049 344 K CA 1.165 57.457 56.287 0.008 0.000 0.931 344 K CB -0.367 32.162 32.500 0.048 0.000 0.714 344 K HN 0.265 nan 8.250 nan 0.000 0.440 345 A N 0.485 123.284 122.820 -0.034 0.000 1.908 345 A HA -0.121 4.145 4.320 -0.090 0.000 0.218 345 A C 2.239 179.760 177.584 -0.106 0.000 1.181 345 A CA 1.781 53.792 52.037 -0.043 0.000 0.627 345 A CB -0.683 18.323 19.000 0.008 0.000 0.818 345 A HN 0.177 nan 8.150 nan 0.000 0.445 346 V N -0.592 119.187 119.914 -0.225 0.000 2.358 346 V HA -0.187 3.879 4.120 -0.090 0.000 0.246 346 V C 2.806 178.873 176.094 -0.045 0.000 1.047 346 V CA 2.225 64.402 62.300 -0.205 0.000 1.035 346 V CB -0.668 30.959 31.823 -0.327 0.000 0.658 346 V HN 0.669 nan 8.190 nan 0.000 0.452 347 S N -0.144 115.535 115.700 -0.034 0.000 2.356 347 S HA -0.245 4.171 4.470 -0.090 0.000 0.223 347 S C 1.764 176.378 174.600 0.023 0.000 1.032 347 S CA 1.949 60.153 58.200 0.007 0.000 1.005 347 S CB -0.457 62.742 63.200 -0.002 0.000 0.867 347 S HN 0.646 nan 8.310 nan 0.000 0.449 348 D N 1.050 121.457 120.400 0.011 0.000 2.123 348 D HA -0.092 4.494 4.640 -0.090 0.000 0.196 348 D C 2.000 178.325 176.300 0.040 0.000 0.992 348 D CA 1.254 55.264 54.000 0.017 0.000 0.833 348 D CB -0.348 40.472 40.800 0.033 0.000 0.954 348 D HN 0.457 nan 8.370 nan 0.000 0.455 349 M N -0.220 119.413 119.600 0.055 0.000 2.175 349 M HA -0.077 4.349 4.480 -0.090 0.000 0.264 349 M C 2.253 178.667 176.300 0.189 0.000 1.063 349 M CA 0.828 56.189 55.300 0.101 0.000 1.119 349 M CB -0.147 32.511 32.600 0.096 0.000 1.377 349 M HN 0.028 nan 8.290 nan 0.000 0.415 350 L N -0.165 121.176 121.223 0.195 0.000 2.056 350 L HA -0.217 4.069 4.340 -0.090 0.000 0.207 350 L C 2.406 179.418 176.870 0.236 0.000 1.078 350 L CA 0.961 55.970 54.840 0.282 0.000 0.749 350 L CB -0.481 41.700 42.059 0.204 0.000 0.901 350 L HN 0.339 nan 8.230 nan 0.000 0.433 351 L N -0.467 120.814 121.223 0.097 0.000 1.961 351 L HA -0.231 4.055 4.340 -0.090 0.000 0.210 351 L C 2.901 179.796 176.870 0.043 0.000 1.072 351 L CA 2.060 56.874 54.840 -0.045 0.000 0.749 351 L CB -0.268 41.577 42.059 -0.357 0.000 0.889 351 L HN 0.425 nan 8.230 nan 0.000 0.432 352 S N -1.474 114.276 115.700 0.083 0.000 2.402 352 S HA -0.151 4.265 4.470 -0.090 0.000 0.229 352 S C 1.357 176.000 174.600 0.072 0.000 1.021 352 S CA 1.279 59.607 58.200 0.212 0.000 0.974 352 S CB -0.302 63.033 63.200 0.226 0.000 0.800 352 S HN 0.442 nan 8.310 nan 0.000 0.484 353 D N -0.352 119.999 120.400 -0.081 0.000 2.327 353 D HA 0.174 4.759 4.640 -0.090 0.000 0.205 353 D C 0.438 176.312 176.300 -0.710 0.000 0.989 353 D CA 0.692 54.421 54.000 -0.453 0.000 0.873 353 D CB -0.008 40.414 40.800 -0.629 0.000 0.955 353 D HN 0.591 nan 8.370 nan 0.000 0.515 354 Y N -0.927 119.454 120.300 0.134 0.000 2.610 354 Y HA 0.341 4.837 4.550 -0.090 0.000 0.254 354 Y C 1.444 177.449 175.900 0.175 0.000 1.110 354 Y CA -0.216 57.971 58.100 0.145 0.000 1.238 354 Y CB 0.750 39.288 38.460 0.130 0.000 1.322 354 Y HN -0.066 nan 8.280 nan 0.000 0.547 355 G N 1.355 110.321 108.800 0.276 0.000 2.273 355 G HA2 -0.235 3.671 3.960 -0.090 0.000 0.280 355 G HA3 -0.235 3.671 3.960 -0.090 0.000 0.280 355 G C -0.528 174.561 174.900 0.315 0.000 1.047 355 G CA 0.401 45.664 45.100 0.271 0.000 0.869 355 G HN 0.149 nan 8.290 nan 0.000 0.502 356 V N 1.026 121.135 119.914 0.324 0.000 2.334 356 V HA 0.461 4.527 4.120 -0.090 0.000 0.281 356 V C -0.232 176.071 176.094 0.349 0.000 1.016 356 V CA -1.129 61.409 62.300 0.396 0.000 0.832 356 V CB 1.375 33.399 31.823 0.334 0.000 0.999 356 V HN 0.386 nan 8.190 nan 0.000 0.439 357 Y N 5.946 126.375 120.300 0.215 0.000 2.404 357 Y HA 0.654 5.150 4.550 -0.090 0.000 0.344 357 Y C -0.443 175.520 175.900 0.106 0.000 0.970 357 Y CA -1.158 56.981 58.100 0.065 0.000 1.180 357 Y CB 1.577 40.025 38.460 -0.020 0.000 1.138 357 Y HN 0.357 nan 8.280 nan 0.000 0.510 358 V N 8.003 127.788 119.914 -0.217 0.000 2.498 358 V HA 0.317 4.383 4.120 -0.090 0.000 0.283 358 V C -0.815 175.063 176.094 -0.359 0.000 1.015 358 V CA -0.576 61.445 62.300 -0.466 0.000 0.867 358 V CB 1.116 32.595 31.823 -0.573 0.000 1.025 358 V HN 0.828 nan 8.190 nan 0.000 0.441 359 Q N 8.689 128.224 119.800 -0.441 0.000 2.315 359 Q HA 0.274 4.560 4.340 -0.090 0.000 0.289 359 Q C -2.315 173.626 176.000 -0.098 0.000 1.044 359 Q CA -0.601 55.142 55.803 -0.100 0.000 0.920 359 Q CB 1.024 29.735 28.738 -0.044 0.000 1.214 359 Q HN 0.578 nan 8.270 nan 0.000 0.392 360 P HA 0.116 nan 4.420 nan 0.000 0.276 360 P C -1.037 176.260 177.300 -0.006 0.000 1.243 360 P CA 0.059 63.145 63.100 -0.023 0.000 0.768 360 P CB 0.603 32.310 31.700 0.012 0.000 0.856 361 I N 4.613 125.169 120.570 -0.022 0.000 2.321 361 I HA 0.279 4.395 4.170 -0.090 0.000 0.291 361 I C 0.754 176.883 176.117 0.019 0.000 0.998 361 I CA -0.023 61.272 61.300 -0.008 0.000 1.227 361 I CB 0.847 38.826 38.000 -0.035 0.000 1.368 361 I HN 0.412 nan 8.210 nan 0.000 0.466 362 N N 5.762 124.484 118.700 0.037 0.000 2.966 362 N HA 0.405 5.091 4.740 -0.090 0.000 0.314 362 N C -0.743 174.820 175.510 0.089 0.000 1.397 362 N CA -0.858 52.237 53.050 0.075 0.000 0.776 362 N CB 0.266 38.806 38.487 0.090 0.000 1.576 362 N HN 0.232 nan 8.380 nan 0.000 0.592 363 F N 0.966 120.918 119.950 0.003 0.000 2.529 363 F HA 0.317 4.790 4.527 -0.091 0.000 0.365 363 F C -1.490 174.308 175.800 -0.004 0.000 1.102 363 F CA -1.417 56.582 58.000 -0.002 0.000 1.271 363 F CB 0.833 39.831 39.000 -0.003 0.000 1.120 363 F HN 0.446 nan 8.300 nan 0.000 0.579 364 P HA 0.066 nan 4.420 nan 0.000 0.261 364 P C 0.743 177.695 177.300 -0.580 0.000 1.352 364 P CA 0.436 62.762 63.100 -1.289 0.000 0.891 364 P CB 0.124 31.164 31.700 -1.100 0.000 1.383 365 T N -0.553 113.840 114.554 -0.267 0.000 2.904 365 T HA 0.030 4.326 4.350 -0.090 0.000 0.267 365 T C 1.084 175.726 174.700 -0.098 0.000 1.059 365 T CA 1.059 63.074 62.100 -0.141 0.000 1.137 365 T CB -0.209 68.621 68.868 -0.063 0.000 0.879 365 T HN 0.085 nan 8.240 nan 0.000 0.467 366 V N -2.044 117.836 119.914 -0.056 0.000 3.040 366 V HA 0.659 4.725 4.120 -0.090 0.000 0.312 366 V C -3.244 172.916 176.094 0.110 0.000 1.115 366 V CA -3.396 58.907 62.300 0.005 0.000 0.998 366 V CB 1.781 33.614 31.823 0.017 0.000 1.042 366 V HN -0.215 nan 8.190 nan 0.000 0.433 367 P HA 0.265 nan 4.420 nan 0.000 0.268 367 P C -0.397 177.009 177.300 0.175 0.000 1.205 367 P CA -0.070 63.152 63.100 0.203 0.000 0.771 367 P CB 0.286 32.038 31.700 0.086 0.000 0.858 368 R N 1.798 122.386 120.500 0.147 0.000 2.640 368 R HA 0.257 4.542 4.340 -0.090 0.000 0.270 368 R C 1.465 177.781 176.300 0.027 0.000 1.024 368 R CA 1.281 57.404 56.100 0.039 0.000 1.085 368 R CB -0.592 29.641 30.300 -0.111 0.000 0.963 368 R HN 0.890 nan 8.270 nan 0.000 0.426 369 G N 0.783 109.601 108.800 0.030 0.000 2.176 369 G HA2 -0.314 3.592 3.960 -0.090 0.000 0.253 369 G HA3 -0.314 3.592 3.960 -0.090 0.000 0.253 369 G C 0.564 175.486 174.900 0.037 0.000 0.979 369 G CA 0.610 45.726 45.100 0.027 0.000 0.641 369 G HN 0.700 nan 8.290 nan 0.000 0.530 370 T N -1.285 113.296 114.554 0.046 0.000 3.296 370 T HA 0.543 4.839 4.350 -0.090 0.000 0.285 370 T C 0.223 174.949 174.700 0.045 0.000 1.014 370 T CA 0.432 62.558 62.100 0.042 0.000 0.920 370 T CB 0.629 69.516 68.868 0.031 0.000 1.143 370 T HN 0.280 nan 8.240 nan 0.000 0.522 371 E N 2.700 122.932 120.200 0.054 0.000 2.414 371 E HA 0.416 4.712 4.350 -0.090 0.000 0.263 371 E C 0.552 177.175 176.600 0.038 0.000 1.000 371 E CA 0.104 56.533 56.400 0.049 0.000 0.914 371 E CB 0.482 30.217 29.700 0.058 0.000 0.948 371 E HN 0.722 nan 8.360 nan 0.000 0.444 372 R N 1.593 122.103 120.500 0.017 0.000 2.752 372 R HA 0.510 4.796 4.340 -0.090 0.000 0.271 372 R C -1.227 175.048 176.300 -0.042 0.000 1.026 372 R CA -0.940 55.164 56.100 0.006 0.000 0.901 372 R CB 0.762 31.066 30.300 0.006 0.000 1.243 372 R HN 0.316 nan 8.270 nan 0.000 0.463 373 L N 1.098 122.284 121.223 -0.061 0.000 2.325 373 L HA 0.565 4.851 4.340 -0.090 0.000 0.279 373 L C 0.144 176.855 176.870 -0.265 0.000 1.054 373 L CA -0.822 53.887 54.840 -0.219 0.000 0.804 373 L CB 1.330 43.257 42.059 -0.220 0.000 1.200 373 L HN 0.606 nan 8.230 nan 0.000 0.436 374 R N 2.876 123.129 120.500 -0.413 0.000 2.472 374 R HA 0.382 4.668 4.340 -0.090 0.000 0.294 374 R C -1.483 174.636 176.300 -0.302 0.000 1.243 374 R CA -0.518 55.434 56.100 -0.248 0.000 1.023 374 R CB 0.657 30.872 30.300 -0.141 0.000 1.157 374 R HN 0.324 nan 8.270 nan 0.000 0.530 375 F N 1.589 121.532 119.950 -0.012 0.000 2.399 375 F HA 0.219 4.691 4.527 -0.091 0.000 0.342 375 F C 1.136 177.006 175.800 0.117 0.000 1.106 375 F CA 0.022 58.051 58.000 0.049 0.000 1.196 375 F CB 1.935 40.912 39.000 -0.038 0.000 1.163 375 F HN 0.341 nan 8.300 nan 0.000 0.547 376 T N 1.273 116.057 114.554 0.383 0.000 3.401 376 T HA 0.319 4.615 4.350 -0.090 0.000 0.341 376 T C -2.860 172.022 174.700 0.304 0.000 1.674 376 T CA -2.108 60.202 62.100 0.350 0.000 1.600 376 T CB 0.134 69.202 68.868 0.332 0.000 0.974 376 T HN 0.164 nan 8.240 nan 0.000 0.672 377 P HA 0.214 nan 4.420 nan 0.000 0.265 377 P C 0.034 177.536 177.300 0.335 0.000 1.193 377 P CA 0.219 63.453 63.100 0.223 0.000 0.765 377 P CB 0.915 32.824 31.700 0.349 0.000 0.823 378 S N 2.593 118.581 115.700 0.480 0.000 2.715 378 S HA 0.557 4.972 4.470 -0.090 0.000 0.307 378 S C -2.068 172.688 174.600 0.260 0.000 1.119 378 S CA -1.812 56.596 58.200 0.347 0.000 0.937 378 S CB 1.233 64.622 63.200 0.315 0.000 1.150 378 S HN 0.070 nan 8.310 nan 0.000 0.521 379 P HA -0.127 nan 4.420 nan 0.000 0.217 379 P C 1.480 178.849 177.300 0.115 0.000 1.148 379 P CA 1.541 64.625 63.100 -0.025 0.000 0.834 379 P CB -0.296 31.408 31.700 0.006 0.000 0.783 380 V N -5.365 114.607 119.914 0.096 0.000 3.623 380 V HA 0.047 4.113 4.120 -0.090 0.000 0.271 380 V C 0.584 176.618 176.094 -0.099 0.000 1.248 380 V CA 0.528 62.834 62.300 0.011 0.000 1.156 380 V CB -1.868 29.936 31.823 -0.032 0.000 0.870 380 V HN 0.090 nan 8.190 nan 0.000 0.453 381 H N 3.235 122.365 119.070 0.101 0.000 2.982 381 H HA 0.357 4.859 4.556 -0.090 0.000 0.261 381 H C 0.141 175.477 175.328 0.013 0.000 1.603 381 H CA -0.280 55.757 56.048 -0.018 0.000 1.398 381 H CB -0.241 29.431 29.762 -0.150 0.000 1.693 381 H HN 0.675 nan 8.280 nan 0.000 0.535 382 D N 1.581 122.016 120.400 0.059 0.000 2.363 382 D HA -0.092 4.493 4.640 -0.090 0.000 0.240 382 D C 1.088 177.334 176.300 -0.091 0.000 1.236 382 D CA -0.608 53.382 54.000 -0.017 0.000 0.927 382 D CB 1.005 41.831 40.800 0.043 0.000 1.150 382 D HN 0.215 nan 8.370 nan 0.000 0.458 383 L N -0.214 120.932 121.223 -0.128 0.000 2.721 383 L HA -0.109 4.177 4.340 -0.090 0.000 0.241 383 L C 1.771 178.637 176.870 -0.006 0.000 1.168 383 L CA 1.387 56.176 54.840 -0.084 0.000 0.866 383 L CB -1.593 40.434 42.059 -0.054 0.000 0.996 383 L HN 0.682 nan 8.230 nan 0.000 0.451 384 K N -0.417 119.999 120.400 0.027 0.000 2.367 384 K HA 0.008 4.274 4.320 -0.090 0.000 0.198 384 K C 1.747 178.408 176.600 0.101 0.000 1.132 384 K CA -0.066 56.252 56.287 0.051 0.000 0.941 384 K CB -0.090 32.435 32.500 0.043 0.000 1.052 384 K HN 0.258 nan 8.250 nan 0.000 0.507 385 Q N 1.201 121.094 119.800 0.155 0.000 2.245 385 Q HA 0.021 4.307 4.340 -0.090 0.000 0.201 385 Q C 2.070 178.315 176.000 0.410 0.000 0.955 385 Q CA 0.840 56.813 55.803 0.284 0.000 0.870 385 Q CB -0.421 28.506 28.738 0.314 0.000 0.945 385 Q HN 0.308 nan 8.270 nan 0.000 0.461 386 I N 2.130 122.912 120.570 0.352 0.000 2.151 386 I HA -0.303 3.813 4.170 -0.090 0.000 0.243 386 I C 2.076 178.229 176.117 0.060 0.000 1.080 386 I CA 1.701 63.134 61.300 0.222 0.000 1.339 386 I CB -0.390 37.676 38.000 0.109 0.000 1.039 386 I HN 0.184 nan 8.210 nan 0.000 0.409 387 D N 0.810 121.248 120.400 0.063 0.000 2.123 387 D HA -0.138 4.448 4.640 -0.090 0.000 0.196 387 D C 2.147 178.479 176.300 0.053 0.000 0.992 387 D CA 1.572 55.590 54.000 0.030 0.000 0.833 387 D CB -0.309 40.505 40.800 0.022 0.000 0.954 387 D HN 0.354 nan 8.370 nan 0.000 0.455 388 G N 0.261 109.129 108.800 0.112 0.000 2.408 388 G HA2 -0.195 3.711 3.960 -0.090 0.000 0.217 388 G HA3 -0.195 3.711 3.960 -0.090 0.000 0.217 388 G C 1.555 176.516 174.900 0.101 0.000 1.150 388 G CA 0.758 45.944 45.100 0.143 0.000 0.776 388 G HN 0.316 nan 8.290 nan 0.000 0.542 389 L N 1.632 122.879 121.223 0.040 0.000 1.994 389 L HA -0.055 4.231 4.340 -0.090 0.000 0.208 389 L C 3.068 179.774 176.870 -0.272 0.000 1.071 389 L CA 2.375 57.080 54.840 -0.225 0.000 0.745 389 L CB -0.858 40.759 42.059 -0.737 0.000 0.892 389 L HN 0.208 nan 8.230 nan 0.000 0.431 390 V N -2.280 117.491 119.914 -0.238 0.000 2.287 390 V HA -0.353 3.713 4.120 -0.090 0.000 0.248 390 V C 2.609 178.615 176.094 -0.147 0.000 1.053 390 V CA 2.293 64.455 62.300 -0.229 0.000 1.027 390 V CB -1.559 30.156 31.823 -0.181 0.000 0.646 390 V HN 0.720 nan 8.190 nan 0.000 0.447 391 H N 1.084 120.063 119.070 -0.152 0.000 2.387 391 H HA -0.144 4.358 4.556 -0.090 0.000 0.299 391 H C 2.312 177.520 175.328 -0.200 0.000 1.099 391 H CA 2.112 58.085 56.048 -0.125 0.000 1.315 391 H CB -0.002 29.723 29.762 -0.061 0.000 1.380 391 H HN 0.575 nan 8.280 nan 0.000 0.513 392 A N 1.330 123.978 122.820 -0.287 0.000 1.877 392 A HA -0.163 4.103 4.320 -0.090 0.000 0.216 392 A C 2.602 179.904 177.584 -0.469 0.000 1.186 392 A CA 1.566 53.212 52.037 -0.652 0.000 0.620 392 A CB -0.488 18.156 19.000 -0.592 0.000 0.822 392 A HN 0.341 nan 8.150 nan 0.000 0.443 393 M N -0.276 119.161 119.600 -0.271 0.000 2.080 393 M HA -0.169 4.257 4.480 -0.090 0.000 0.260 393 M C 1.873 178.132 176.300 -0.067 0.000 1.068 393 M CA 2.029 57.254 55.300 -0.125 0.000 1.109 393 M CB -1.473 30.953 32.600 -0.289 0.000 1.342 393 M HN 0.496 nan 8.290 nan 0.000 0.405 394 D N 0.861 121.152 120.400 -0.182 0.000 2.087 394 D HA -0.131 4.455 4.640 -0.090 0.000 0.192 394 D C 2.186 178.423 176.300 -0.105 0.000 0.993 394 D CA 1.298 55.214 54.000 -0.140 0.000 0.828 394 D CB -0.266 40.431 40.800 -0.171 0.000 0.968 394 D HN 0.300 nan 8.370 nan 0.000 0.448 395 L N -0.274 120.796 121.223 -0.255 0.000 2.129 395 L HA -0.192 4.094 4.340 -0.090 0.000 0.212 395 L C 2.543 179.396 176.870 -0.028 0.000 1.087 395 L CA 0.590 55.319 54.840 -0.185 0.000 0.757 395 L CB -0.259 41.630 42.059 -0.284 0.000 0.896 395 L HN 0.180 nan 8.230 nan 0.000 0.434 396 L N -1.684 119.542 121.223 0.006 0.000 2.209 396 L HA -0.083 4.203 4.340 -0.090 0.000 0.207 396 L C 1.899 178.856 176.870 0.144 0.000 1.094 396 L CA 1.019 55.920 54.840 0.101 0.000 0.790 396 L CB -0.276 41.853 42.059 0.117 0.000 0.932 396 L HN 0.240 nan 8.230 nan 0.000 0.447 397 W N 0.781 122.050 121.300 -0.051 0.000 3.216 397 W HA 0.168 4.774 4.660 -0.090 0.000 0.247 397 W C 1.172 177.686 176.519 -0.008 0.000 1.326 397 W CA -0.089 57.245 57.345 -0.019 0.000 1.564 397 W CB -0.454 28.989 29.460 -0.029 0.000 1.113 397 W HN 0.229 nan 8.180 nan 0.000 0.722 398 A N 0.000 122.895 122.820 0.124 0.000 2.254 398 A HA 0.000 4.266 4.320 -0.090 0.000 0.244 398 A CA 0.000 52.080 52.037 0.071 0.000 0.836 398 A CB 0.000 19.030 19.000 0.051 0.000 0.831 398 A HN 0.000 nan 8.150 nan 0.000 0.486