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 1rdx_1_A DATA FIRST_RESID 1 DATA SEQUENCE TDQAAFDTNI VTLTRFVMEQ GRKARGTGEM TQLLNSLCTA VKAISTAVRK DATA SEQUENCE AGIAHLYGIA GSTNVTGDQV KKLDVLSNDL VINVLKSSFA TCVLVTEEDK DATA SEQUENCE NAIIVEPEKR GKYVVCFDPL DGSSNIDCLV SIGTIFGIYR KNSTDEPSEK DATA SEQUENCE DALQPGRNLV AAGYALYGSA TMLVLAMVNG VNCFMLDPAI GEFILVDRNV DATA SEQUENCE KIKKKGSIYS INEGYAKEFD PAITEYIQRK KFPPDNSAPY GAAYVGSMVA DATA SEQUENCE DVHRTLVYGG IFMYPANKKS PKGKLRLLYE CNPMAYVMEK AGGLATTGKE DATA SEQUENCE AVLDIVPTDI HQRAPIILGS PEDVTELLEI YQKHAAK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.698 174.700 -0.003 0.000 1.109 1 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 1 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 2 D N 0.529 120.927 120.400 -0.003 0.000 2.686 2 D HA 0.605 5.244 4.640 -0.000 0.000 0.249 2 D C -0.327 175.970 176.300 -0.005 0.000 1.260 2 D CA -0.622 53.376 54.000 -0.003 0.000 0.910 2 D CB 1.597 42.398 40.800 0.002 0.000 1.323 2 D HN 0.489 nan 8.370 nan 0.000 0.561 3 Q N 0.651 120.443 119.800 -0.012 0.000 1.810 3 Q HA 0.228 4.568 4.340 -0.000 0.000 0.178 3 Q C -0.858 175.117 176.000 -0.041 0.000 0.788 3 Q CA -0.287 55.503 55.803 -0.021 0.000 0.857 3 Q CB 1.070 29.790 28.738 -0.029 0.000 1.275 3 Q HN 0.686 nan 8.270 nan 0.000 0.368 4 A N 1.156 123.959 122.820 -0.029 0.000 2.594 4 A HA 0.445 4.765 4.320 -0.000 0.000 0.291 4 A C 0.864 178.416 177.584 -0.055 0.000 1.374 4 A CA 0.841 52.856 52.037 -0.037 0.000 1.025 4 A CB -0.397 18.595 19.000 -0.014 0.000 1.072 4 A HN 0.462 nan 8.150 nan 0.000 0.555 5 A N 2.819 125.558 122.820 -0.136 0.000 2.307 5 A HA 0.551 4.871 4.320 -0.000 0.000 0.271 5 A C 0.426 177.901 177.584 -0.181 0.000 1.188 5 A CA 0.050 51.916 52.037 -0.286 0.000 0.810 5 A CB -0.180 18.481 19.000 -0.565 0.000 1.123 5 A HN 1.172 nan 8.150 nan 0.000 0.509 6 F N -1.123 118.829 119.950 0.004 0.000 2.291 6 F HA 0.566 5.093 4.527 -0.000 0.000 0.305 6 F C 0.368 176.171 175.800 0.005 0.000 1.171 6 F CA -1.042 56.961 58.000 0.004 0.000 1.090 6 F CB -0.554 38.447 39.000 0.002 0.000 1.436 6 F HN 0.578 nan 8.300 nan 0.000 0.509 7 D N -1.285 119.272 120.400 0.263 0.000 2.325 7 D HA 0.338 4.978 4.640 -0.000 0.000 0.262 7 D C -0.260 176.132 176.300 0.153 0.000 1.263 7 D CA 0.898 54.985 54.000 0.145 0.000 1.020 7 D CB 0.148 41.011 40.800 0.105 0.000 1.117 7 D HN 0.808 nan 8.370 nan 0.000 0.545 8 T N -1.010 113.600 114.554 0.094 0.000 5.066 8 T HA -0.114 4.236 4.350 -0.000 0.000 0.285 8 T C -0.818 173.908 174.700 0.044 0.000 1.733 8 T CA 0.120 62.265 62.100 0.076 0.000 3.084 8 T CB -1.849 67.085 68.868 0.110 0.000 1.391 8 T HN 0.550 nan 8.240 nan 0.000 1.062 9 N N 0.406 119.126 118.700 0.032 0.000 3.043 9 N HA 0.740 5.480 4.740 -0.000 0.000 0.243 9 N C -1.616 173.909 175.510 0.025 0.000 1.347 9 N CA -0.553 52.508 53.050 0.020 0.000 0.896 9 N CB 1.419 39.906 38.487 0.001 0.000 1.501 9 N HN 0.577 nan 8.380 nan 0.000 0.504 10 I N -2.052 118.537 120.570 0.030 0.000 3.093 10 I HA 0.701 4.871 4.170 -0.000 0.000 0.308 10 I C -1.481 174.674 176.117 0.064 0.000 1.303 10 I CA -0.967 60.361 61.300 0.048 0.000 0.975 10 I CB 2.361 40.389 38.000 0.047 0.000 1.286 10 I HN 0.123 nan 8.210 nan 0.000 0.459 11 V N 2.545 122.524 119.914 0.108 0.000 2.380 11 V HA 0.342 4.462 4.120 -0.000 0.000 0.272 11 V C 0.558 176.799 176.094 0.245 0.000 1.011 11 V CA -0.009 62.385 62.300 0.158 0.000 0.826 11 V CB 0.898 32.826 31.823 0.175 0.000 1.040 11 V HN 1.052 nan 8.190 nan 0.000 0.441 12 T N 1.591 116.237 114.554 0.153 0.000 2.900 12 T HA 0.369 4.719 4.350 -0.000 0.000 0.326 12 T C 0.847 175.492 174.700 -0.092 0.000 1.145 12 T CA -0.070 62.098 62.100 0.114 0.000 0.963 12 T CB 0.887 69.796 68.868 0.068 0.000 1.512 12 T HN 0.237 nan 8.240 nan 0.000 0.552 13 L N -0.116 120.934 121.223 -0.288 0.000 2.388 13 L HA 0.210 4.550 4.340 -0.000 0.000 0.209 13 L C 2.619 179.319 176.870 -0.285 0.000 1.061 13 L CA 1.507 55.965 54.840 -0.636 0.000 0.834 13 L CB -1.392 40.194 42.059 -0.790 0.000 1.029 13 L HN 0.939 nan 8.230 nan 0.000 0.473 14 T N -0.149 114.304 114.554 -0.169 0.000 2.607 14 T HA -0.289 4.061 4.350 -0.000 0.000 0.267 14 T C 1.978 176.650 174.700 -0.046 0.000 1.049 14 T CA 2.027 64.068 62.100 -0.098 0.000 1.162 14 T CB -0.406 68.429 68.868 -0.055 0.000 0.863 14 T HN 0.251 nan 8.240 nan 0.000 0.424 15 R N -0.103 120.382 120.500 -0.025 0.000 2.133 15 R HA -0.111 4.229 4.340 -0.000 0.000 0.247 15 R C 2.203 178.516 176.300 0.022 0.000 1.151 15 R CA 1.554 57.651 56.100 -0.005 0.000 0.971 15 R CB -0.623 29.676 30.300 -0.002 0.000 0.866 15 R HN 0.283 nan 8.270 nan 0.000 0.447 16 F N 0.432 120.333 119.950 -0.082 0.000 2.095 16 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 16 F C 1.990 177.768 175.800 -0.038 0.000 1.104 16 F CA 1.415 59.396 58.000 -0.033 0.000 1.232 16 F CB -0.143 38.829 39.000 -0.047 0.000 0.987 16 F HN -0.234 nan 8.300 nan 0.000 0.475 17 V N -0.746 119.288 119.914 0.201 0.000 2.725 17 V HA -0.193 3.927 4.120 -0.000 0.000 0.247 17 V C 2.377 178.501 176.094 0.051 0.000 1.058 17 V CA 1.253 63.619 62.300 0.110 0.000 1.080 17 V CB -0.605 31.210 31.823 -0.014 0.000 0.713 17 V HN 0.329 nan 8.190 nan 0.000 0.465 18 M N 0.072 119.684 119.600 0.021 0.000 2.144 18 M HA -0.220 4.260 4.480 -0.000 0.000 0.260 18 M C 2.103 178.409 176.300 0.009 0.000 1.067 18 M CA 2.006 57.308 55.300 0.003 0.000 1.095 18 M CB 0.019 32.614 32.600 -0.008 0.000 1.365 18 M HN 0.459 nan 8.290 nan 0.000 0.406 19 E N -0.727 119.478 120.200 0.009 0.000 2.022 19 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 19 E C 1.928 178.536 176.600 0.014 0.000 0.969 19 E CA 0.733 57.128 56.400 -0.010 0.000 0.834 19 E CB -0.216 29.447 29.700 -0.062 0.000 0.798 19 E HN 0.457 nan 8.360 nan 0.000 0.467 20 Q N 0.387 120.209 119.800 0.036 0.000 2.173 20 Q HA -0.177 4.163 4.340 -0.000 0.000 0.208 20 Q C 2.223 178.274 176.000 0.086 0.000 0.989 20 Q CA 1.623 57.477 55.803 0.084 0.000 0.872 20 Q CB -1.067 27.802 28.738 0.218 0.000 0.909 20 Q HN 0.418 nan 8.270 nan 0.000 0.420 21 G N 1.452 110.301 108.800 0.082 0.000 2.553 21 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.218 21 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.218 21 G C 1.591 176.519 174.900 0.046 0.000 1.195 21 G CA 0.937 46.072 45.100 0.058 0.000 0.779 21 G HN 0.294 nan 8.290 nan 0.000 0.577 22 R N 0.110 120.630 120.500 0.033 0.000 2.148 22 R HA 0.022 4.362 4.340 -0.000 0.000 0.227 22 R C 2.454 178.772 176.300 0.029 0.000 1.103 22 R CA 0.940 57.056 56.100 0.027 0.000 0.983 22 R CB -0.204 30.107 30.300 0.017 0.000 0.874 22 R HN 0.298 nan 8.270 nan 0.000 0.451 23 K N 0.544 120.963 120.400 0.032 0.000 2.519 23 K HA -0.060 4.260 4.320 -0.000 0.000 0.196 23 K C 0.917 177.541 176.600 0.040 0.000 1.041 23 K CA 0.979 57.285 56.287 0.031 0.000 0.954 23 K CB 0.171 32.689 32.500 0.030 0.000 0.774 23 K HN 0.107 nan 8.250 nan 0.000 0.480 24 A N 0.855 123.704 122.820 0.047 0.000 2.500 24 A HA 0.194 4.513 4.320 -0.000 0.000 0.267 24 A C -0.364 177.248 177.584 0.047 0.000 1.290 24 A CA -0.431 51.638 52.037 0.053 0.000 0.928 24 A CB 0.139 19.180 19.000 0.069 0.000 1.066 24 A HN 0.300 nan 8.150 nan 0.000 0.516 25 R N -0.473 120.050 120.500 0.038 0.000 2.788 25 R HA -0.164 4.176 4.340 -0.000 0.000 0.258 25 R C 0.594 176.916 176.300 0.037 0.000 0.895 25 R CA 0.987 57.107 56.100 0.032 0.000 0.702 25 R CB -1.783 28.533 30.300 0.027 0.000 1.661 25 R HN 0.808 nan 8.270 nan 0.000 0.520 26 G N -1.069 107.755 108.800 0.040 0.000 3.195 26 G HA2 0.455 4.415 3.960 -0.000 0.000 0.217 26 G HA3 0.455 4.415 3.960 -0.000 0.000 0.217 26 G C 0.567 175.491 174.900 0.041 0.000 1.166 26 G CA -0.075 45.054 45.100 0.048 0.000 0.812 26 G HN 0.272 nan 8.290 nan 0.000 0.617 27 T N -3.467 111.119 114.554 0.052 0.000 3.015 27 T HA 0.394 4.744 4.350 -0.000 0.000 0.250 27 T C 1.697 176.416 174.700 0.032 0.000 1.057 27 T CA 1.205 63.329 62.100 0.041 0.000 1.066 27 T CB 0.503 69.400 68.868 0.047 0.000 0.959 27 T HN 2.280 nan 8.240 nan 0.000 0.488 28 G N 1.575 110.394 108.800 0.032 0.000 2.149 28 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.235 28 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.235 28 G C 0.397 175.296 174.900 -0.002 0.000 1.018 28 G CA 0.507 45.609 45.100 0.004 0.000 0.728 28 G HN 0.608 nan 8.290 nan 0.000 0.508 29 E N -1.012 119.213 120.200 0.042 0.000 2.102 29 E HA 0.047 4.397 4.350 -0.000 0.000 0.190 29 E C 2.428 178.999 176.600 -0.048 0.000 0.971 29 E CA 0.992 57.448 56.400 0.093 0.000 0.821 29 E CB -0.112 29.730 29.700 0.237 0.000 0.777 29 E HN 0.476 nan 8.360 nan 0.000 0.460 30 M N 0.827 120.262 119.600 -0.276 0.000 2.195 30 M HA -0.129 4.351 4.480 -0.000 0.000 0.260 30 M C 1.742 177.711 176.300 -0.551 0.000 1.066 30 M CA 1.877 56.538 55.300 -1.066 0.000 1.089 30 M CB -0.406 31.779 32.600 -0.693 0.000 1.377 30 M HN 0.025 nan 8.290 nan 0.000 0.411 31 T N -0.292 114.097 114.554 -0.275 0.000 2.985 31 T HA -0.047 4.303 4.350 -0.000 0.000 0.266 31 T C 1.662 176.266 174.700 -0.160 0.000 1.076 31 T CA 0.779 62.761 62.100 -0.196 0.000 1.135 31 T CB -0.233 68.564 68.868 -0.119 0.000 0.890 31 T HN 0.409 nan 8.240 nan 0.000 0.480 32 Q N 0.905 120.638 119.800 -0.112 0.000 2.248 32 Q HA -0.016 4.324 4.340 -0.000 0.000 0.208 32 Q C 1.914 177.858 176.000 -0.093 0.000 0.984 32 Q CA 0.674 56.440 55.803 -0.061 0.000 0.875 32 Q CB -0.724 28.015 28.738 0.002 0.000 0.910 32 Q HN 0.520 nan 8.270 nan 0.000 0.433 33 L N 0.183 121.317 121.223 -0.149 0.000 2.100 33 L HA -0.190 4.150 4.340 -0.000 0.000 0.226 33 L C 2.033 178.755 176.870 -0.247 0.000 1.067 33 L CA 0.639 55.367 54.840 -0.186 0.000 2.116 33 L CB -0.539 41.365 42.059 -0.258 0.000 1.858 33 L HN 0.160 nan 8.230 nan 0.000 0.851 34 L N 0.288 121.300 121.223 -0.351 0.000 2.391 34 L HA -0.364 3.976 4.340 -0.000 0.000 0.219 34 L C 2.138 178.780 176.870 -0.380 0.000 1.093 34 L CA 1.867 56.435 54.840 -0.454 0.000 0.792 34 L CB -1.213 40.517 42.059 -0.548 0.000 0.888 34 L HN 0.668 nan 8.230 nan 0.000 0.443 35 N N -0.158 118.373 118.700 -0.282 0.000 2.120 35 N HA -0.176 4.564 4.740 -0.000 0.000 0.188 35 N C 1.775 177.169 175.510 -0.193 0.000 1.024 35 N CA 1.508 54.422 53.050 -0.227 0.000 0.852 35 N CB 0.030 38.428 38.487 -0.149 0.000 1.003 35 N HN 0.245 nan 8.380 nan 0.000 0.424 36 S N -0.108 115.483 115.700 -0.182 0.000 2.442 36 S HA -0.079 4.391 4.470 -0.000 0.000 0.236 36 S C 1.711 176.195 174.600 -0.193 0.000 1.007 36 S CA 0.647 58.754 58.200 -0.154 0.000 0.965 36 S CB -0.170 62.947 63.200 -0.138 0.000 0.773 36 S HN 0.384 nan 8.310 nan 0.000 0.504 37 L N 0.011 121.070 121.223 -0.274 0.000 2.408 37 L HA 0.101 4.441 4.340 -0.000 0.000 0.215 37 L C 1.980 178.687 176.870 -0.271 0.000 1.081 37 L CA 0.426 55.082 54.840 -0.306 0.000 0.840 37 L CB -0.124 41.670 42.059 -0.442 0.000 1.002 37 L HN 0.310 nan 8.230 nan 0.000 0.468 38 C N -0.472 118.618 119.300 -0.351 0.000 2.436 38 C HA -0.165 4.295 4.460 -0.000 0.000 0.277 38 C C 2.606 177.565 174.990 -0.050 0.000 1.241 38 C CA 1.533 60.227 59.018 -0.540 0.000 1.721 38 C CB -0.989 26.397 27.740 -0.589 0.000 2.043 38 C HN 0.501 nan 8.230 nan 0.000 0.472 39 T N 0.862 115.412 114.554 -0.008 0.000 2.946 39 T HA -0.095 4.255 4.350 -0.000 0.000 0.271 39 T C 1.752 176.481 174.700 0.048 0.000 1.104 39 T CA 1.435 63.572 62.100 0.062 0.000 1.114 39 T CB -0.219 68.641 68.868 -0.012 0.000 0.867 39 T HN 0.687 nan 8.240 nan 0.000 0.513 40 A N 0.562 123.390 122.820 0.013 0.000 1.997 40 A HA 0.202 4.522 4.320 -0.000 0.000 0.212 40 A C 2.280 179.945 177.584 0.136 0.000 1.178 40 A CA 0.217 52.268 52.037 0.023 0.000 0.698 40 A CB -0.239 18.727 19.000 -0.056 0.000 0.842 40 A HN 0.363 nan 8.150 nan 0.000 0.458 41 V N 0.260 120.310 119.914 0.226 0.000 3.186 41 V HA -0.178 3.941 4.120 -0.000 0.000 0.270 41 V C 2.014 178.224 176.094 0.192 0.000 1.149 41 V CA 2.097 64.675 62.300 0.463 0.000 1.160 41 V CB -0.820 31.272 31.823 0.449 0.000 0.758 41 V HN 0.502 nan 8.190 nan 0.000 0.516 42 K N -0.334 120.122 120.400 0.094 0.000 2.286 42 K HA 0.312 4.632 4.320 -0.000 0.000 0.203 42 K C 2.355 178.843 176.600 -0.187 0.000 1.078 42 K CA 0.821 57.009 56.287 -0.164 0.000 0.957 42 K CB -0.155 32.264 32.500 -0.135 0.000 1.018 42 K HN 0.310 nan 8.250 nan 0.000 0.484 43 A N 2.655 125.434 122.820 -0.068 0.000 1.870 43 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 43 A C 2.155 179.692 177.584 -0.078 0.000 1.286 43 A CA 2.451 54.453 52.037 -0.058 0.000 0.682 43 A CB -1.208 17.781 19.000 -0.020 0.000 0.844 43 A HN 0.427 nan 8.150 nan 0.000 0.460 44 I N -2.432 118.123 120.570 -0.025 0.000 2.761 44 I HA -0.050 4.120 4.170 -0.000 0.000 0.261 44 I C 2.278 178.334 176.117 -0.103 0.000 1.198 44 I CA 1.364 62.672 61.300 0.014 0.000 1.482 44 I CB -0.692 37.389 38.000 0.135 0.000 1.100 44 I HN 0.369 nan 8.210 nan 0.000 0.445 45 S N 2.345 117.713 115.700 -0.554 0.000 2.390 45 S HA -0.325 4.145 4.470 -0.000 0.000 0.234 45 S C 2.134 176.432 174.600 -0.503 0.000 1.063 45 S CA 3.228 60.576 58.200 -1.420 0.000 1.108 45 S CB -0.946 61.446 63.200 -1.346 0.000 0.975 45 S HN 0.775 nan 8.310 nan 0.000 0.442 46 T N -1.396 112.974 114.554 -0.308 0.000 3.067 46 T HA 0.471 4.821 4.350 -0.000 0.000 0.257 46 T C 1.858 176.497 174.700 -0.101 0.000 1.105 46 T CA 0.928 62.924 62.100 -0.173 0.000 1.104 46 T CB -0.475 68.303 68.868 -0.150 0.000 0.925 46 T HN 0.501 nan 8.240 nan 0.000 0.498 47 A N 1.491 124.267 122.820 -0.073 0.000 1.948 47 A HA -0.003 4.317 4.320 -0.000 0.000 0.220 47 A C 2.446 180.013 177.584 -0.028 0.000 1.177 47 A CA 1.829 53.847 52.037 -0.033 0.000 0.636 47 A CB -1.079 17.918 19.000 -0.005 0.000 0.815 47 A HN 0.464 nan 8.150 nan 0.000 0.449 48 V N 0.206 120.112 119.914 -0.013 0.000 2.871 48 V HA -0.137 3.983 4.120 -0.000 0.000 0.256 48 V C 2.411 178.472 176.094 -0.055 0.000 1.082 48 V CA 1.377 63.671 62.300 -0.010 0.000 1.105 48 V CB -0.832 31.013 31.823 0.036 0.000 0.713 48 V HN 0.456 nan 8.190 nan 0.000 0.473 49 R N 1.137 121.590 120.500 -0.079 0.000 2.152 49 R HA -0.121 4.219 4.340 -0.000 0.000 0.232 49 R C 1.913 178.086 176.300 -0.212 0.000 1.117 49 R CA 1.122 57.154 56.100 -0.113 0.000 0.981 49 R CB -0.498 29.738 30.300 -0.107 0.000 0.870 49 R HN 0.446 nan 8.270 nan 0.000 0.451 50 K N -0.033 120.230 120.400 -0.228 0.000 2.287 50 K HA 0.298 4.618 4.320 -0.000 0.000 0.199 50 K C 1.883 178.371 176.600 -0.187 0.000 1.061 50 K CA 0.797 56.834 56.287 -0.417 0.000 0.976 50 K CB -0.259 32.121 32.500 -0.201 0.000 0.898 50 K HN 0.042 nan 8.250 nan 0.000 0.492 51 A N 1.523 124.304 122.820 -0.065 0.000 2.067 51 A HA -0.256 4.064 4.320 -0.000 0.000 0.224 51 A C 2.278 179.874 177.584 0.019 0.000 1.172 51 A CA 2.280 54.316 52.037 -0.000 0.000 0.662 51 A CB -1.658 17.346 19.000 0.006 0.000 0.814 51 A HN 0.394 nan 8.150 nan 0.000 0.468 52 G N -0.953 107.840 108.800 -0.013 0.000 2.553 52 G HA2 -0.139 3.820 3.960 -0.000 0.000 0.218 52 G HA3 -0.139 3.820 3.960 -0.000 0.000 0.218 52 G C 1.392 176.332 174.900 0.067 0.000 1.195 52 G CA 1.608 46.718 45.100 0.016 0.000 0.779 52 G HN 0.817 nan 8.290 nan 0.000 0.577 53 I N -2.384 118.264 120.570 0.130 0.000 2.926 53 I HA 0.441 4.611 4.170 -0.000 0.000 0.288 53 I C 1.327 177.548 176.117 0.174 0.000 0.901 53 I CA 0.326 61.713 61.300 0.145 0.000 2.327 53 I CB -0.248 37.822 38.000 0.116 0.000 1.697 53 I HN 0.068 nan 8.210 nan 0.000 0.450 54 A N 1.820 124.763 122.820 0.204 0.000 2.543 54 A HA 0.275 4.595 4.320 -0.000 0.000 0.258 54 A C -0.456 177.012 177.584 -0.195 0.000 1.391 54 A CA 0.190 52.229 52.037 0.002 0.000 1.066 54 A CB -1.174 17.768 19.000 -0.098 0.000 0.972 54 A HN 0.581 nan 8.150 nan 0.000 0.560 55 H N -0.884 118.204 119.070 0.030 0.000 3.239 55 H HA 0.538 5.094 4.556 -0.000 0.000 0.320 55 H C -0.280 175.055 175.328 0.011 0.000 1.074 55 H CA -0.263 55.795 56.048 0.017 0.000 1.553 55 H CB 0.914 30.679 29.762 0.005 0.000 1.752 55 H HN 0.342 nan 8.280 nan 0.000 0.513 56 L N 1.243 122.517 121.223 0.086 0.000 1.370 56 L HA -0.033 4.306 4.340 -0.000 0.000 0.033 56 L C -0.932 175.918 176.870 -0.033 0.000 1.716 56 L CA -0.274 54.564 54.840 -0.003 0.000 0.992 56 L CB -0.045 42.008 42.059 -0.010 0.000 1.805 56 L HN 0.282 nan 8.230 nan 0.000 0.393 57 Y N 1.803 122.117 120.300 0.023 0.000 2.465 57 Y HA 0.378 4.928 4.550 -0.000 0.000 0.331 57 Y C 1.332 177.233 175.900 0.001 0.000 1.102 57 Y CA 2.130 60.237 58.100 0.012 0.000 1.358 57 Y CB 0.872 39.339 38.460 0.013 0.000 1.213 57 Y HN 0.606 nan 8.280 nan 0.000 0.525 58 G N 3.329 112.232 108.800 0.171 0.000 4.236 58 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.222 58 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.222 58 G C 0.689 175.613 174.900 0.040 0.000 1.354 58 G CA 0.488 45.640 45.100 0.087 0.000 0.966 58 G HN 0.623 nan 8.290 nan 0.000 0.624 59 I N 2.602 123.188 120.570 0.027 0.000 2.882 59 I HA 0.545 4.715 4.170 -0.000 0.000 0.276 59 I C 1.285 177.399 176.117 -0.005 0.000 1.096 59 I CA 1.466 62.757 61.300 -0.016 0.000 1.872 59 I CB -0.406 37.550 38.000 -0.073 0.000 1.383 59 I HN 1.351 nan 8.210 nan 0.000 0.758 60 A N 2.200 125.021 122.820 0.003 0.000 2.410 60 A HA 0.349 4.669 4.320 -0.000 0.000 0.220 60 A C 1.186 178.766 177.584 -0.008 0.000 2.887 60 A CA 0.055 52.092 52.037 -0.001 0.000 1.569 60 A CB -1.197 17.802 19.000 -0.001 0.000 0.172 60 A HN 1.140 nan 8.150 nan 0.000 0.550 61 G N 0.097 108.899 108.800 0.003 0.000 2.291 61 G HA2 0.048 4.008 3.960 -0.000 0.000 0.271 61 G HA3 0.048 4.008 3.960 -0.000 0.000 0.271 61 G C 0.086 174.985 174.900 -0.003 0.000 1.099 61 G CA 0.931 46.035 45.100 0.007 0.000 0.919 61 G HN 1.859 nan 8.290 nan 0.000 0.496 62 S N 0.643 116.337 115.700 -0.011 0.000 2.409 62 S HA 0.656 5.126 4.470 -0.000 0.000 0.308 62 S C 0.583 175.220 174.600 0.061 0.000 1.080 62 S CA 0.567 58.722 58.200 -0.075 0.000 1.081 62 S CB 0.223 63.214 63.200 -0.347 0.000 1.009 62 S HN 1.213 nan 8.310 nan 0.000 0.502 63 T N 2.768 117.355 114.554 0.055 0.000 3.201 63 T HA 0.386 4.736 4.350 -0.000 0.000 0.338 63 T C -0.468 174.274 174.700 0.069 0.000 1.095 63 T CA -0.812 61.350 62.100 0.104 0.000 1.426 63 T CB -0.195 68.724 68.868 0.084 0.000 0.956 63 T HN 0.592 nan 8.240 nan 0.000 0.551 64 N N 1.800 120.547 118.700 0.079 0.000 2.605 64 N HA 0.052 4.792 4.740 -0.000 0.000 0.265 64 N C -0.330 175.228 175.510 0.079 0.000 1.625 64 N CA -0.212 52.872 53.050 0.056 0.000 0.862 64 N CB 1.096 39.600 38.487 0.028 0.000 1.415 64 N HN 0.304 nan 8.380 nan 0.000 0.513 65 V N 2.231 122.213 119.914 0.114 0.000 3.009 65 V HA -0.144 3.976 4.120 -0.000 0.000 0.267 65 V C 0.334 176.484 176.094 0.092 0.000 0.967 65 V CA 1.112 63.489 62.300 0.128 0.000 1.157 65 V CB -1.419 30.459 31.823 0.091 0.000 0.806 65 V HN 0.331 nan 8.190 nan 0.000 0.452 66 T N 3.342 117.956 114.554 0.100 0.000 2.823 66 T HA 0.768 5.117 4.350 -0.000 0.000 0.279 66 T C 0.568 175.316 174.700 0.081 0.000 0.998 66 T CA 0.207 62.352 62.100 0.074 0.000 0.994 66 T CB 1.753 70.656 68.868 0.059 0.000 0.960 66 T HN 1.382 nan 8.240 nan 0.000 0.448 67 G N 2.293 111.131 108.800 0.063 0.000 2.500 67 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.209 67 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.209 67 G C -0.259 174.672 174.900 0.051 0.000 1.283 67 G CA 0.027 45.163 45.100 0.060 0.000 0.960 67 G HN 0.616 nan 8.290 nan 0.000 0.528 68 D N 0.016 120.445 120.400 0.048 0.000 2.716 68 D HA 0.135 4.775 4.640 -0.000 0.000 0.273 68 D C 1.583 177.905 176.300 0.035 0.000 1.024 68 D CA 1.317 55.339 54.000 0.036 0.000 0.944 68 D CB 0.674 41.492 40.800 0.031 0.000 1.186 68 D HN 0.872 nan 8.370 nan 0.000 0.485 69 Q N -0.683 119.144 119.800 0.045 0.000 1.628 69 Q HA 0.024 4.364 4.340 -0.000 0.000 0.141 69 Q C -0.313 175.719 176.000 0.054 0.000 0.629 69 Q CA 0.062 55.892 55.803 0.045 0.000 0.789 69 Q CB -0.802 27.950 28.738 0.024 0.000 1.258 69 Q HN 0.017 nan 8.270 nan 0.000 0.323 70 V N -0.675 119.275 119.914 0.061 0.000 3.605 70 V HA 0.479 4.599 4.120 -0.000 0.000 0.284 70 V C 0.248 176.385 176.094 0.071 0.000 1.386 70 V CA 0.851 63.187 62.300 0.060 0.000 1.053 70 V CB 0.714 32.568 31.823 0.051 0.000 0.857 70 V HN 0.329 nan 8.190 nan 0.000 0.436 71 K N -0.697 119.755 120.400 0.086 0.000 2.999 71 K HA 0.456 4.776 4.320 -0.000 0.000 0.295 71 K C -0.268 176.394 176.600 0.103 0.000 1.082 71 K CA -0.090 56.249 56.287 0.088 0.000 0.816 71 K CB 1.564 34.105 32.500 0.068 0.000 1.492 71 K HN -0.146 nan 8.250 nan 0.000 0.362 72 K N 0.102 120.542 120.400 0.066 0.000 3.074 72 K HA 0.172 4.492 4.320 -0.000 0.000 0.199 72 K C 0.959 177.534 176.600 -0.041 0.000 2.101 72 K CA 0.597 56.896 56.287 0.019 0.000 1.479 72 K CB -0.727 31.767 32.500 -0.010 0.000 2.392 72 K HN 0.318 nan 8.250 nan 0.000 0.591 73 L N 2.772 123.962 121.223 -0.056 0.000 2.013 73 L HA -0.113 4.226 4.340 -0.000 0.000 0.212 73 L C 1.798 178.668 176.870 -0.002 0.000 1.073 73 L CA 3.024 57.836 54.840 -0.047 0.000 0.753 73 L CB -0.934 41.111 42.059 -0.024 0.000 0.890 73 L HN 0.576 nan 8.230 nan 0.000 0.432 74 D N -0.919 119.496 120.400 0.025 0.000 2.133 74 D HA -0.210 4.429 4.640 -0.000 0.000 0.192 74 D C 1.863 178.194 176.300 0.051 0.000 1.001 74 D CA 2.270 56.299 54.000 0.048 0.000 0.844 74 D CB -0.273 40.561 40.800 0.056 0.000 0.944 74 D HN 0.266 nan 8.370 nan 0.000 0.447 75 V N 0.393 120.331 119.914 0.040 0.000 2.548 75 V HA -0.128 3.992 4.120 -0.000 0.000 0.249 75 V C 2.717 178.828 176.094 0.028 0.000 1.055 75 V CA 1.056 63.381 62.300 0.042 0.000 1.065 75 V CB -0.553 31.294 31.823 0.040 0.000 0.681 75 V HN 0.321 nan 8.190 nan 0.000 0.462 76 L N 0.027 121.252 121.223 0.003 0.000 2.141 76 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 76 L C 2.698 179.572 176.870 0.007 0.000 1.094 76 L CA 1.504 56.337 54.840 -0.012 0.000 0.763 76 L CB -0.500 41.526 42.059 -0.056 0.000 0.908 76 L HN 0.459 nan 8.230 nan 0.000 0.437 77 S N 1.321 117.035 115.700 0.024 0.000 2.404 77 S HA -0.305 4.165 4.470 -0.000 0.000 0.216 77 S C 1.734 176.365 174.600 0.052 0.000 1.039 77 S CA 2.191 60.415 58.200 0.040 0.000 1.062 77 S CB -0.497 62.742 63.200 0.063 0.000 1.046 77 S HN 0.635 nan 8.310 nan 0.000 0.415 78 N N 0.557 119.309 118.700 0.088 0.000 2.334 78 N HA -0.166 4.574 4.740 -0.000 0.000 0.187 78 N C 1.318 176.880 175.510 0.088 0.000 1.016 78 N CA 1.686 54.813 53.050 0.128 0.000 0.879 78 N CB -0.417 38.170 38.487 0.167 0.000 0.965 78 N HN 0.374 nan 8.380 nan 0.000 0.438 79 D N -0.373 120.059 120.400 0.053 0.000 2.218 79 D HA -0.114 4.526 4.640 -0.000 0.000 0.204 79 D C 1.513 177.827 176.300 0.024 0.000 0.976 79 D CA 0.654 54.675 54.000 0.035 0.000 0.853 79 D CB 0.068 40.879 40.800 0.019 0.000 0.939 79 D HN 0.379 nan 8.370 nan 0.000 0.481 80 L N -0.402 120.832 121.223 0.018 0.000 2.537 80 L HA 0.083 4.423 4.340 -0.000 0.000 0.224 80 L C 1.554 178.425 176.870 0.003 0.000 1.065 80 L CA 0.516 55.358 54.840 0.003 0.000 0.860 80 L CB 0.261 42.315 42.059 -0.009 0.000 1.086 80 L HN -0.263 nan 8.230 nan 0.000 0.482 81 V N 1.364 121.286 119.914 0.013 0.000 3.488 81 V HA -0.137 3.983 4.120 -0.000 0.000 0.273 81 V C 1.750 177.890 176.094 0.076 0.000 1.209 81 V CA 1.581 63.875 62.300 -0.010 0.000 1.179 81 V CB -1.445 30.366 31.823 -0.021 0.000 0.842 81 V HN 0.544 nan 8.190 nan 0.000 0.515 82 I N -0.804 119.815 120.570 0.082 0.000 4.056 82 I HA 0.132 4.302 4.170 -0.000 0.000 0.232 82 I C 2.203 178.352 176.117 0.053 0.000 1.031 82 I CA 0.822 62.185 61.300 0.105 0.000 1.571 82 I CB -0.940 37.109 38.000 0.081 0.000 1.470 82 I HN 0.167 nan 8.210 nan 0.000 0.463 83 N N 3.001 121.715 118.700 0.024 0.000 2.334 83 N HA -0.181 4.559 4.740 -0.000 0.000 0.187 83 N C 1.822 177.323 175.510 -0.016 0.000 1.016 83 N CA 2.098 55.147 53.050 -0.001 0.000 0.879 83 N CB -0.905 37.574 38.487 -0.014 0.000 0.965 83 N HN 0.586 nan 8.380 nan 0.000 0.438 84 V N -0.145 119.758 119.914 -0.018 0.000 2.324 84 V HA -0.238 3.882 4.120 -0.000 0.000 0.250 84 V C 2.575 178.648 176.094 -0.036 0.000 1.060 84 V CA 1.353 63.630 62.300 -0.038 0.000 1.042 84 V CB -1.137 30.652 31.823 -0.057 0.000 0.650 84 V HN 0.176 nan 8.190 nan 0.000 0.450 85 L N -0.597 120.618 121.223 -0.014 0.000 2.083 85 L HA -0.124 4.215 4.340 -0.000 0.000 0.209 85 L C 2.723 179.602 176.870 0.016 0.000 1.083 85 L CA 1.880 56.725 54.840 0.008 0.000 0.752 85 L CB -0.706 41.393 42.059 0.067 0.000 0.899 85 L HN 0.250 nan 8.230 nan 0.000 0.433 86 K N 0.164 120.566 120.400 0.004 0.000 2.148 86 K HA -0.036 4.284 4.320 -0.000 0.000 0.204 86 K C 2.135 178.699 176.600 -0.061 0.000 1.050 86 K CA 0.956 57.234 56.287 -0.014 0.000 0.942 86 K CB -0.237 32.245 32.500 -0.031 0.000 0.724 86 K HN 0.106 nan 8.250 nan 0.000 0.446 87 S N 0.298 115.959 115.700 -0.065 0.000 2.500 87 S HA -0.113 4.357 4.470 -0.000 0.000 0.239 87 S C 1.683 176.259 174.600 -0.039 0.000 0.989 87 S CA 1.196 59.343 58.200 -0.088 0.000 0.951 87 S CB -0.349 62.811 63.200 -0.066 0.000 0.759 87 S HN 0.459 nan 8.310 nan 0.000 0.523 88 S N 0.187 115.893 115.700 0.011 0.000 2.528 88 S HA 0.114 4.584 4.470 -0.000 0.000 0.219 88 S C 0.907 175.628 174.600 0.203 0.000 0.985 88 S CA -0.095 58.145 58.200 0.067 0.000 0.914 88 S CB -0.639 62.580 63.200 0.031 0.000 0.776 88 S HN 0.291 nan 8.310 nan 0.000 0.526 89 F N 0.540 120.493 119.950 0.005 0.000 2.890 89 F HA -0.341 4.186 4.527 -0.000 0.000 0.346 89 F C 1.331 177.145 175.800 0.023 0.000 0.660 89 F CA 0.272 58.279 58.000 0.012 0.000 1.091 89 F CB -1.450 37.554 39.000 0.008 0.000 1.535 89 F HN 0.432 nan 8.300 nan 0.000 0.314 90 A N -0.576 122.374 122.820 0.216 0.000 2.508 90 A HA 0.407 4.727 4.320 -0.000 0.000 0.257 90 A C 0.841 178.509 177.584 0.140 0.000 1.226 90 A CA 0.611 52.739 52.037 0.151 0.000 0.947 90 A CB -0.384 18.704 19.000 0.147 0.000 1.079 90 A HN 0.441 nan 8.150 nan 0.000 0.531 91 T N -2.463 112.166 114.554 0.125 0.000 2.870 91 T HA 0.336 4.685 4.350 -0.000 0.000 0.300 91 T C 0.831 175.583 174.700 0.087 0.000 0.989 91 T CA -0.221 61.941 62.100 0.103 0.000 1.139 91 T CB 1.225 70.144 68.868 0.085 0.000 0.920 91 T HN 0.213 nan 8.240 nan 0.000 0.537 92 C N 2.435 121.781 119.300 0.075 0.000 3.370 92 C HA 0.355 4.815 4.460 -0.000 0.000 0.266 92 C C 0.833 175.848 174.990 0.043 0.000 1.700 92 C CA -0.346 58.704 59.018 0.052 0.000 1.602 92 C CB 0.046 27.811 27.740 0.041 0.000 1.778 92 C HN 0.753 nan 8.230 nan 0.000 0.728 93 V N 3.099 123.037 119.914 0.040 0.000 2.284 93 V HA 0.325 4.445 4.120 -0.000 0.000 0.274 93 V C -0.481 175.613 176.094 0.000 0.000 1.023 93 V CA 0.156 62.468 62.300 0.021 0.000 0.808 93 V CB 0.575 32.414 31.823 0.028 0.000 1.035 93 V HN 0.368 nan 8.190 nan 0.000 0.445 94 L N 5.328 126.551 121.223 -0.001 0.000 2.454 94 L HA 0.240 4.580 4.340 -0.000 0.000 0.284 94 L C -0.064 176.718 176.870 -0.148 0.000 1.139 94 L CA -0.118 54.713 54.840 -0.015 0.000 0.911 94 L CB 0.529 42.610 42.059 0.036 0.000 1.262 94 L HN 0.400 nan 8.230 nan 0.000 0.453 95 V N 2.668 122.432 119.914 -0.251 0.000 2.455 95 V HA 0.325 4.445 4.120 -0.000 0.000 0.273 95 V C 0.407 176.027 176.094 -0.791 0.000 1.045 95 V CA -0.105 61.943 62.300 -0.420 0.000 0.976 95 V CB 0.914 32.515 31.823 -0.371 0.000 0.993 95 V HN 0.715 nan 8.190 nan 0.000 0.475 96 T N 3.126 117.260 114.554 -0.699 0.000 3.237 96 T HA 0.246 4.596 4.350 -0.000 0.000 0.319 96 T C 0.774 175.175 174.700 -0.497 0.000 1.037 96 T CA -0.436 61.218 62.100 -0.745 0.000 1.048 96 T CB 1.806 70.343 68.868 -0.553 0.000 1.081 96 T HN 0.897 nan 8.240 nan 0.000 0.455 97 E N 2.060 121.951 120.200 -0.516 0.000 2.097 97 E HA -0.257 4.093 4.350 -0.000 0.000 0.196 97 E C 1.508 178.161 176.600 0.089 0.000 1.000 97 E CA 1.598 57.862 56.400 -0.225 0.000 0.804 97 E CB -0.117 29.716 29.700 0.221 0.000 0.740 97 E HN 0.525 nan 8.360 nan 0.000 0.454 98 E N 1.028 121.250 120.200 0.037 0.000 2.136 98 E HA -0.163 4.187 4.350 -0.000 0.000 0.202 98 E C -0.177 176.483 176.600 0.100 0.000 1.019 98 E CA 1.672 58.117 56.400 0.075 0.000 0.819 98 E CB -0.356 29.374 29.700 0.050 0.000 0.739 98 E HN 0.404 nan 8.360 nan 0.000 0.458 99 D N -1.651 118.803 120.400 0.091 0.000 2.177 99 D HA 0.141 4.781 4.640 -0.000 0.000 0.247 99 D C 0.516 176.922 176.300 0.178 0.000 1.063 99 D CA -0.244 53.812 54.000 0.092 0.000 0.867 99 D CB 0.961 41.783 40.800 0.036 0.000 1.168 99 D HN -0.135 nan 8.370 nan 0.000 0.445 100 K N 1.470 121.884 120.400 0.024 0.000 2.107 100 K HA -0.190 4.130 4.320 -0.000 0.000 0.211 100 K C 0.969 177.404 176.600 -0.276 0.000 1.049 100 K CA 1.156 57.315 56.287 -0.214 0.000 0.927 100 K CB -0.262 32.152 32.500 -0.142 0.000 0.714 100 K HN 0.485 nan 8.250 nan 0.000 0.452 101 N N -0.532 118.166 118.700 -0.002 0.000 2.629 101 N HA 0.316 5.056 4.740 -0.000 0.000 0.279 101 N C -0.703 174.841 175.510 0.057 0.000 1.344 101 N CA -0.152 52.932 53.050 0.056 0.000 0.789 101 N CB 1.376 39.860 38.487 -0.005 0.000 1.508 101 N HN -0.048 nan 8.380 nan 0.000 0.516 102 A N 0.305 123.133 122.820 0.013 0.000 2.238 102 A HA 0.497 4.817 4.320 -0.000 0.000 0.276 102 A C -0.170 177.399 177.584 -0.024 0.000 1.464 102 A CA 0.304 52.314 52.037 -0.045 0.000 0.835 102 A CB -0.411 18.553 19.000 -0.060 0.000 1.277 102 A HN 0.597 nan 8.150 nan 0.000 0.534 103 I N -1.230 119.324 120.570 -0.026 0.000 2.548 103 I HA 0.293 4.463 4.170 -0.000 0.000 0.287 103 I C -1.187 174.930 176.117 -0.001 0.000 1.103 103 I CA -0.021 61.275 61.300 -0.008 0.000 1.049 103 I CB 1.690 39.688 38.000 -0.004 0.000 1.232 103 I HN 0.309 nan 8.210 nan 0.000 0.429 104 I N 6.409 126.982 120.570 0.005 0.000 2.471 104 I HA 0.158 4.328 4.170 -0.000 0.000 0.286 104 I C 0.278 176.406 176.117 0.018 0.000 1.079 104 I CA -0.026 61.281 61.300 0.012 0.000 1.398 104 I CB 0.794 38.801 38.000 0.012 0.000 1.403 104 I HN 0.202 nan 8.210 nan 0.000 0.530 105 V N 6.645 126.574 119.914 0.026 0.000 2.715 105 V HA 0.032 4.152 4.120 -0.000 0.000 0.299 105 V C 0.546 176.663 176.094 0.037 0.000 1.054 105 V CA -0.592 61.729 62.300 0.035 0.000 1.077 105 V CB 0.399 32.251 31.823 0.048 0.000 0.972 105 V HN 0.650 nan 8.190 nan 0.000 0.484 106 E N 5.860 126.084 120.200 0.039 0.000 2.415 106 E HA 0.103 4.453 4.350 -0.000 0.000 0.262 106 E C -1.578 175.057 176.600 0.058 0.000 1.038 106 E CA -1.004 55.421 56.400 0.041 0.000 0.921 106 E CB 0.101 29.823 29.700 0.037 0.000 0.950 106 E HN 0.420 nan 8.360 nan 0.000 0.438 107 P HA -0.290 nan 4.420 nan 0.000 0.220 107 P C 0.320 177.669 177.300 0.082 0.000 1.155 107 P CA 1.658 64.790 63.100 0.053 0.000 0.880 107 P CB 0.225 31.950 31.700 0.042 0.000 0.790 108 E N -0.287 119.989 120.200 0.127 0.000 1.999 108 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 108 E C 0.746 177.571 176.600 0.375 0.000 0.995 108 E CA 1.085 57.634 56.400 0.248 0.000 0.825 108 E CB -0.455 29.416 29.700 0.285 0.000 0.777 108 E HN 0.170 nan 8.360 nan 0.000 0.459 109 K N 1.382 121.998 120.400 0.359 0.000 3.233 109 K HA 0.122 4.442 4.320 -0.000 0.000 0.283 109 K C -0.245 176.487 176.600 0.219 0.000 1.209 109 K CA 0.100 56.630 56.287 0.406 0.000 1.197 109 K CB -0.079 32.514 32.500 0.156 0.000 1.431 109 K HN -0.019 nan 8.250 nan 0.000 0.326 110 R N -0.101 120.496 120.500 0.161 0.000 2.562 110 R HA 0.544 4.884 4.340 -0.000 0.000 0.298 110 R C -0.015 176.320 176.300 0.059 0.000 0.961 110 R CA -0.501 55.653 56.100 0.090 0.000 0.881 110 R CB 1.193 31.528 30.300 0.059 0.000 1.159 110 R HN 0.430 nan 8.270 nan 0.000 0.450 111 G N 1.785 110.618 108.800 0.056 0.000 3.392 111 G HA2 0.252 4.212 3.960 -0.000 0.000 0.185 111 G HA3 0.252 4.212 3.960 -0.000 0.000 0.185 111 G C -0.941 173.935 174.900 -0.039 0.000 1.206 111 G CA -0.519 44.601 45.100 0.033 0.000 0.776 111 G HN 0.553 nan 8.290 nan 0.000 0.697 112 K N -1.053 119.266 120.400 -0.135 0.000 3.360 112 K HA 0.338 4.658 4.320 -0.000 0.000 0.179 112 K C -1.685 174.558 176.600 -0.596 0.000 1.034 112 K CA -0.427 55.688 56.287 -0.287 0.000 0.938 112 K CB 0.270 32.588 32.500 -0.303 0.000 0.696 112 K HN 0.304 nan 8.250 nan 0.000 0.437 113 Y N 1.166 121.488 120.300 0.037 0.000 2.475 113 Y HA 0.152 4.702 4.550 -0.000 0.000 0.343 113 Y C -0.187 175.725 175.900 0.021 0.000 1.068 113 Y CA -1.487 56.632 58.100 0.032 0.000 1.307 113 Y CB 1.771 40.239 38.460 0.014 0.000 1.097 113 Y HN 0.144 nan 8.280 nan 0.000 0.530 114 V N 1.108 121.089 119.914 0.112 0.000 2.381 114 V HA 0.313 4.433 4.120 -0.000 0.000 0.257 114 V C 0.079 176.156 176.094 -0.029 0.000 1.057 114 V CA -0.821 61.509 62.300 0.051 0.000 1.013 114 V CB -0.215 31.654 31.823 0.077 0.000 1.069 114 V HN 0.353 nan 8.190 nan 0.000 0.484 115 V N 5.456 125.396 119.914 0.044 0.000 2.439 115 V HA 0.182 4.302 4.120 -0.000 0.000 0.271 115 V C 0.727 176.849 176.094 0.046 0.000 1.040 115 V CA -0.212 62.147 62.300 0.098 0.000 1.002 115 V CB 0.324 32.268 31.823 0.202 0.000 1.000 115 V HN 1.124 nan 8.190 nan 0.000 0.477 116 C N 5.891 125.172 119.300 -0.031 0.000 2.317 116 C HA 0.817 5.277 4.460 -0.000 0.000 0.306 116 C C -0.337 174.650 174.990 -0.005 0.000 1.087 116 C CA -1.200 57.720 59.018 -0.163 0.000 1.529 116 C CB -1.652 25.944 27.740 -0.241 0.000 1.880 116 C HN 0.729 nan 8.230 nan 0.000 0.417 117 F N -0.557 119.352 119.950 -0.069 0.000 2.593 117 F HA 0.787 5.314 4.527 -0.000 0.000 0.320 117 F C -0.695 175.154 175.800 0.082 0.000 1.060 117 F CA -1.381 56.655 58.000 0.059 0.000 0.940 117 F CB 0.907 39.980 39.000 0.122 0.000 1.268 117 F HN 0.262 nan 8.300 nan 0.000 0.475 118 D N 3.083 123.750 120.400 0.445 0.000 2.359 118 D HA 0.377 5.017 4.640 -0.000 0.000 0.230 118 D C -1.790 174.784 176.300 0.457 0.000 1.118 118 D CA -2.597 51.643 54.000 0.400 0.000 0.844 118 D CB 1.570 42.542 40.800 0.286 0.000 1.059 118 D HN 0.300 nan 8.370 nan 0.000 0.493 119 P HA 0.032 nan 4.420 nan 0.000 0.239 119 P C -0.371 177.061 177.300 0.220 0.000 1.184 119 P CA 0.094 63.451 63.100 0.429 0.000 0.760 119 P CB 0.308 32.273 31.700 0.442 0.000 0.884 120 L N 0.261 121.595 121.223 0.186 0.000 2.949 120 L HA 0.284 4.624 4.340 -0.000 0.000 0.258 120 L C -1.387 175.543 176.870 0.100 0.000 0.941 120 L CA -0.710 54.203 54.840 0.121 0.000 1.053 120 L CB 1.326 43.449 42.059 0.105 0.000 1.550 120 L HN -0.357 nan 8.230 nan 0.000 0.493 121 D N 4.296 124.743 120.400 0.078 0.000 2.597 121 D HA 0.404 5.044 4.640 -0.000 0.000 0.228 121 D C 1.385 177.714 176.300 0.048 0.000 1.120 121 D CA 1.019 55.054 54.000 0.058 0.000 1.083 121 D CB -0.024 40.809 40.800 0.055 0.000 1.116 121 D HN 0.976 nan 8.370 nan 0.000 0.487 122 G N 2.915 111.746 108.800 0.053 0.000 2.451 122 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.296 122 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.296 122 G C 1.440 176.367 174.900 0.044 0.000 0.922 122 G CA 0.923 46.053 45.100 0.050 0.000 1.074 122 G HN 0.664 nan 8.290 nan 0.000 0.509 123 S N -0.479 115.248 115.700 0.046 0.000 2.409 123 S HA -0.293 4.177 4.470 -0.000 0.000 0.237 123 S C 2.483 177.104 174.600 0.035 0.000 1.060 123 S CA 1.942 60.166 58.200 0.039 0.000 1.052 123 S CB -0.614 62.614 63.200 0.047 0.000 0.871 123 S HN 1.507 nan 8.310 nan 0.000 0.465 124 S N 2.506 118.231 115.700 0.041 0.000 2.547 124 S HA -0.355 4.115 4.470 -0.000 0.000 0.428 124 S C 1.004 175.624 174.600 0.033 0.000 1.180 124 S CA 2.074 60.298 58.200 0.041 0.000 2.217 124 S CB -1.751 61.475 63.200 0.044 0.000 1.761 124 S HN 0.774 nan 8.310 nan 0.000 0.498 125 N N 2.196 120.911 118.700 0.025 0.000 3.210 125 N HA 0.184 4.924 4.740 -0.000 0.000 0.314 125 N C 0.593 176.110 175.510 0.012 0.000 1.291 125 N CA 0.032 53.092 53.050 0.016 0.000 1.202 125 N CB -0.839 37.651 38.487 0.005 0.000 1.475 125 N HN 0.591 nan 8.380 nan 0.000 0.554 126 I N -1.302 119.280 120.570 0.020 0.000 3.111 126 I HA -0.053 4.117 4.170 -0.000 0.000 0.272 126 I C -0.097 176.028 176.117 0.014 0.000 1.268 126 I CA 0.348 61.659 61.300 0.019 0.000 1.467 126 I CB -0.170 37.846 38.000 0.027 0.000 1.087 126 I HN 0.049 nan 8.210 nan 0.000 0.467 127 D N 1.330 121.738 120.400 0.014 0.000 2.600 127 D HA 0.116 4.756 4.640 -0.000 0.000 0.226 127 D C 0.570 176.872 176.300 0.004 0.000 1.119 127 D CA 0.300 54.307 54.000 0.011 0.000 1.051 127 D CB -0.024 40.785 40.800 0.016 0.000 1.106 127 D HN 0.508 nan 8.370 nan 0.000 0.491 128 C N -1.801 117.499 119.300 0.000 0.000 4.971 128 C HA 0.025 4.485 4.460 -0.000 0.000 0.324 128 C C 0.569 175.556 174.990 -0.006 0.000 1.969 128 C CA -0.727 58.288 59.018 -0.005 0.000 1.764 128 C CB -1.106 26.627 27.740 -0.011 0.000 1.960 128 C HN 0.481 nan 8.230 nan 0.000 0.487 129 L N 0.026 121.248 121.223 -0.002 0.000 3.608 129 L HA -0.151 4.189 4.340 -0.000 0.000 0.422 129 L C 0.473 177.345 176.870 0.004 0.000 1.260 129 L CA 0.302 55.143 54.840 0.002 0.000 0.889 129 L CB -1.991 40.065 42.059 -0.004 0.000 1.821 129 L HN 0.553 nan 8.230 nan 0.000 0.884 130 V N -0.109 119.805 119.914 0.000 0.000 3.546 130 V HA 0.166 4.286 4.120 -0.000 0.000 0.296 130 V C 1.334 177.432 176.094 0.007 0.000 1.082 130 V CA 0.452 62.749 62.300 -0.005 0.000 1.086 130 V CB 1.894 33.703 31.823 -0.023 0.000 1.174 130 V HN 0.409 nan 8.190 nan 0.000 0.464 131 S N 3.920 119.623 115.700 0.005 0.000 2.700 131 S HA 0.405 4.875 4.470 -0.000 0.000 0.321 131 S C -0.256 174.350 174.600 0.009 0.000 1.161 131 S CA -0.031 58.179 58.200 0.016 0.000 1.078 131 S CB -0.978 62.239 63.200 0.029 0.000 1.302 131 S HN 0.436 nan 8.310 nan 0.000 0.540 132 I N -0.413 120.154 120.570 -0.005 0.000 3.174 132 I HA 0.982 5.152 4.170 -0.000 0.000 0.313 132 I C 0.493 176.507 176.117 -0.170 0.000 1.155 132 I CA -1.296 59.981 61.300 -0.038 0.000 0.977 132 I CB 2.156 40.154 38.000 -0.004 0.000 1.248 132 I HN 0.560 nan 8.210 nan 0.000 0.453 133 G N 1.139 109.771 108.800 -0.279 0.000 2.619 133 G HA2 0.433 4.393 3.960 -0.000 0.000 0.146 133 G HA3 0.433 4.393 3.960 -0.000 0.000 0.146 133 G C -1.068 173.598 174.900 -0.391 0.000 1.192 133 G CA -0.252 44.392 45.100 -0.759 0.000 1.063 133 G HN 0.619 nan 8.290 nan 0.000 0.538 134 T N 0.276 114.589 114.554 -0.401 0.000 2.881 134 T HA 0.712 5.062 4.350 -0.000 0.000 0.278 134 T C -0.566 174.169 174.700 0.057 0.000 0.982 134 T CA 0.117 62.170 62.100 -0.078 0.000 0.989 134 T CB 1.389 70.243 68.868 -0.023 0.000 1.058 134 T HN 0.521 nan 8.240 nan 0.000 0.529 135 I N 0.451 121.118 120.570 0.161 0.000 2.913 135 I HA 0.757 4.927 4.170 -0.000 0.000 0.302 135 I C -0.799 175.536 176.117 0.363 0.000 1.246 135 I CA -0.948 60.497 61.300 0.242 0.000 1.010 135 I CB 1.946 40.069 38.000 0.206 0.000 1.259 135 I HN 0.856 nan 8.210 nan 0.000 0.434 136 F N 1.189 121.237 119.950 0.164 0.000 3.122 136 F HA 0.961 5.488 4.527 -0.000 0.000 0.325 136 F C -0.742 175.111 175.800 0.088 0.000 1.162 136 F CA -0.516 57.584 58.000 0.167 0.000 0.876 136 F CB 1.312 40.334 39.000 0.036 0.000 1.429 136 F HN 0.816 nan 8.300 nan 0.000 0.484 137 G N 0.586 109.332 108.800 -0.090 0.000 2.489 137 G HA2 0.665 4.625 3.960 -0.000 0.000 0.291 137 G HA3 0.665 4.625 3.960 -0.000 0.000 0.291 137 G C -2.066 172.819 174.900 -0.026 0.000 1.487 137 G CA -0.325 44.587 45.100 -0.314 0.000 0.795 137 G HN 1.504 nan 8.290 nan 0.000 0.513 138 I N -2.142 118.292 120.570 -0.226 0.000 2.842 138 I HA 0.539 4.709 4.170 -0.000 0.000 0.296 138 I C -1.978 174.000 176.117 -0.232 0.000 1.538 138 I CA -1.282 59.884 61.300 -0.223 0.000 0.994 138 I CB 2.081 40.131 38.000 0.084 0.000 1.372 138 I HN 0.452 nan 8.210 nan 0.000 0.478 139 Y N 1.108 121.469 120.300 0.103 0.000 2.512 139 Y HA 0.518 5.068 4.550 -0.000 0.000 0.348 139 Y C 0.480 176.434 175.900 0.090 0.000 0.990 139 Y CA -1.370 56.773 58.100 0.072 0.000 1.033 139 Y CB 1.556 40.034 38.460 0.031 0.000 1.259 139 Y HN 0.565 nan 8.280 nan 0.000 0.461 140 R N 2.323 122.952 120.500 0.215 0.000 3.907 140 R HA 0.055 4.395 4.340 -0.000 0.000 0.241 140 R C -0.372 175.891 176.300 -0.061 0.000 1.784 140 R CA -0.251 55.851 56.100 0.003 0.000 1.509 140 R CB -0.571 29.755 30.300 0.043 0.000 1.275 140 R HN 0.656 nan 8.270 nan 0.000 0.642 141 K N 1.095 121.512 120.400 0.028 0.000 4.901 141 K HA -0.242 4.078 4.320 -0.000 0.000 0.477 141 K C -0.602 175.992 176.600 -0.011 0.000 1.116 141 K CA 0.839 57.140 56.287 0.023 0.000 1.104 141 K CB -0.822 31.658 32.500 -0.033 0.000 1.914 141 K HN 0.440 nan 8.250 nan 0.000 0.297 142 N N 1.629 120.327 118.700 -0.004 0.000 2.106 142 N HA -0.071 4.669 4.740 -0.000 0.000 0.188 142 N C 0.608 176.103 175.510 -0.025 0.000 1.029 142 N CA 1.395 54.430 53.050 -0.026 0.000 0.848 142 N CB -0.088 38.370 38.487 -0.049 0.000 1.007 142 N HN 0.563 nan 8.380 nan 0.000 0.423 143 S N -1.305 114.383 115.700 -0.020 0.000 2.329 143 S HA 0.206 4.676 4.470 -0.000 0.000 0.234 143 S C 1.444 176.033 174.600 -0.018 0.000 1.288 143 S CA 1.014 59.203 58.200 -0.017 0.000 0.988 143 S CB 0.067 63.260 63.200 -0.012 0.000 0.924 143 S HN 0.568 nan 8.310 nan 0.000 0.479 144 T N -1.140 113.406 114.554 -0.014 0.000 3.560 144 T HA 0.160 4.510 4.350 -0.000 0.000 0.217 144 T C -0.489 174.205 174.700 -0.010 0.000 0.934 144 T CA 0.085 62.176 62.100 -0.015 0.000 1.074 144 T CB -1.509 67.350 68.868 -0.015 0.000 1.156 144 T HN 0.559 nan 8.240 nan 0.000 0.342 145 D N 2.740 123.136 120.400 -0.007 0.000 2.445 145 D HA -0.035 4.605 4.640 -0.000 0.000 0.225 145 D C 0.358 176.657 176.300 -0.000 0.000 1.302 145 D CA 0.021 54.019 54.000 -0.004 0.000 0.887 145 D CB -0.008 40.790 40.800 -0.003 0.000 1.251 145 D HN 0.415 nan 8.370 nan 0.000 0.545 146 E N 0.779 120.980 120.200 0.002 0.000 2.924 146 E HA -0.067 4.283 4.350 -0.000 0.000 0.236 146 E C -2.050 174.554 176.600 0.007 0.000 1.028 146 E CA -0.751 55.652 56.400 0.005 0.000 0.952 146 E CB -0.203 29.500 29.700 0.006 0.000 0.918 146 E HN 0.202 nan 8.360 nan 0.000 0.536 147 P HA 0.054 nan 4.420 nan 0.000 0.269 147 P C -0.708 176.601 177.300 0.015 0.000 1.252 147 P CA 0.111 63.219 63.100 0.014 0.000 0.780 147 P CB 0.811 32.522 31.700 0.017 0.000 0.829 148 S N 2.072 117.780 115.700 0.014 0.000 2.666 148 S HA 0.073 4.543 4.470 -0.000 0.000 0.279 148 S C 1.640 176.250 174.600 0.016 0.000 1.149 148 S CA -0.642 57.565 58.200 0.012 0.000 1.020 148 S CB 0.421 63.627 63.200 0.010 0.000 1.127 148 S HN 0.570 nan 8.310 nan 0.000 0.537 149 E N 0.814 121.023 120.200 0.014 0.000 2.130 149 E HA -0.262 4.088 4.350 -0.000 0.000 0.196 149 E C 1.107 177.723 176.600 0.027 0.000 0.998 149 E CA 1.324 57.733 56.400 0.016 0.000 0.806 149 E CB -0.301 29.408 29.700 0.015 0.000 0.738 149 E HN 0.265 nan 8.360 nan 0.000 0.459 150 K N 1.064 121.480 120.400 0.027 0.000 2.591 150 K HA -0.314 4.006 4.320 -0.000 0.000 0.198 150 K C 1.306 177.937 176.600 0.050 0.000 0.669 150 K CA 2.336 58.642 56.287 0.031 0.000 0.849 150 K CB -1.169 31.343 32.500 0.020 0.000 0.272 150 K HN 0.202 nan 8.250 nan 0.000 1.056 151 D N -0.901 119.530 120.400 0.052 0.000 2.682 151 D HA -0.260 4.380 4.640 -0.000 0.000 0.201 151 D C 1.053 177.481 176.300 0.214 0.000 1.052 151 D CA 1.586 55.636 54.000 0.083 0.000 0.963 151 D CB -0.298 40.555 40.800 0.088 0.000 0.863 151 D HN 0.499 nan 8.370 nan 0.000 0.469 152 A N -0.379 122.567 122.820 0.209 0.000 2.252 152 A HA 0.093 4.413 4.320 -0.000 0.000 0.207 152 A C 1.320 179.080 177.584 0.293 0.000 1.194 152 A CA -0.044 52.172 52.037 0.299 0.000 0.809 152 A CB -0.307 18.741 19.000 0.079 0.000 0.814 152 A HN 0.333 nan 8.150 nan 0.000 0.482 153 L N 0.432 121.756 121.223 0.168 0.000 3.029 153 L HA 0.251 4.591 4.340 -0.000 0.000 0.231 153 L C -0.410 176.443 176.870 -0.028 0.000 1.327 153 L CA -0.064 54.825 54.840 0.081 0.000 1.166 153 L CB -0.196 41.888 42.059 0.042 0.000 1.532 153 L HN 0.390 nan 8.230 nan 0.000 0.473 154 Q N 1.029 120.767 119.800 -0.104 0.000 2.337 154 Q HA 0.457 4.797 4.340 -0.000 0.000 0.270 154 Q C -2.461 173.385 176.000 -0.257 0.000 1.043 154 Q CA -2.080 53.413 55.803 -0.516 0.000 0.794 154 Q CB 2.108 29.944 28.738 -1.504 0.000 1.281 154 Q HN 0.150 nan 8.270 nan 0.000 0.446 155 P HA -0.043 nan 4.420 nan 0.000 0.268 155 P C 0.619 177.946 177.300 0.045 0.000 1.208 155 P CA 0.211 63.298 63.100 -0.021 0.000 0.777 155 P CB 0.585 32.266 31.700 -0.032 0.000 0.875 156 G N 1.913 110.778 108.800 0.109 0.000 2.471 156 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.219 156 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.219 156 G C 1.498 176.499 174.900 0.169 0.000 1.125 156 G CA 0.236 45.434 45.100 0.164 0.000 0.775 156 G HN 0.335 nan 8.290 nan 0.000 0.548 157 R N 0.393 120.953 120.500 0.100 0.000 2.237 157 R HA 0.032 4.372 4.340 -0.000 0.000 0.219 157 R C 0.530 176.870 176.300 0.068 0.000 1.080 157 R CA 0.487 56.636 56.100 0.082 0.000 0.995 157 R CB -0.132 30.192 30.300 0.040 0.000 0.875 157 R HN 0.238 nan 8.270 nan 0.000 0.462 158 N N -0.307 118.415 118.700 0.038 0.000 2.351 158 N HA 0.118 4.858 4.740 -0.000 0.000 0.254 158 N C -0.870 174.665 175.510 0.042 0.000 1.241 158 N CA -0.056 52.999 53.050 0.008 0.000 0.883 158 N CB 0.983 39.429 38.487 -0.068 0.000 1.202 158 N HN 0.068 nan 8.380 nan 0.000 0.512 159 L N 1.022 122.327 121.223 0.138 0.000 2.372 159 L HA 0.339 4.679 4.340 -0.000 0.000 0.273 159 L C 0.760 177.686 176.870 0.092 0.000 0.989 159 L CA -0.549 54.435 54.840 0.240 0.000 0.841 159 L CB 1.137 43.375 42.059 0.300 0.000 1.225 159 L HN -0.095 nan 8.230 nan 0.000 0.414 160 V N 1.723 121.692 119.914 0.091 0.000 3.573 160 V HA 0.476 4.596 4.120 -0.000 0.000 0.270 160 V C 0.677 176.742 176.094 -0.048 0.000 1.221 160 V CA 0.807 63.168 62.300 0.102 0.000 1.163 160 V CB -0.455 31.456 31.823 0.147 0.000 0.847 160 V HN 0.781 nan 8.190 nan 0.000 0.468 161 A N 0.040 122.604 122.820 -0.427 0.000 2.517 161 A HA 0.787 5.107 4.320 -0.000 0.000 0.300 161 A C -0.333 176.871 177.584 -0.634 0.000 1.225 161 A CA 0.288 52.021 52.037 -0.506 0.000 0.883 161 A CB -0.093 18.914 19.000 0.012 0.000 1.459 161 A HN 1.122 nan 8.150 nan 0.000 0.437 162 A N 0.753 122.886 122.820 -1.145 0.000 2.305 162 A HA 0.976 5.296 4.320 -0.000 0.000 0.322 162 A C 0.414 177.539 177.584 -0.765 0.000 1.187 162 A CA 0.075 51.574 52.037 -0.897 0.000 0.825 162 A CB 1.167 19.860 19.000 -0.510 0.000 1.164 162 A HN 2.200 nan 8.150 nan 0.000 0.498 163 G N -0.091 107.904 108.800 -1.342 0.000 2.623 163 G HA2 0.567 4.526 3.960 -0.000 0.000 0.290 163 G HA3 0.567 4.526 3.960 -0.000 0.000 0.290 163 G C -0.738 174.196 174.900 0.056 0.000 1.437 163 G CA -0.120 44.733 45.100 -0.411 0.000 0.798 163 G HN 1.162 nan 8.290 nan 0.000 0.488 164 Y N -1.712 118.625 120.300 0.061 0.000 3.203 164 Y HA 0.883 5.433 4.550 -0.000 0.000 0.371 164 Y C 0.237 176.189 175.900 0.086 0.000 1.249 164 Y CA -2.335 55.809 58.100 0.072 0.000 1.040 164 Y CB 0.427 38.891 38.460 0.008 0.000 1.244 164 Y HN 1.548 nan 8.280 nan 0.000 0.875 165 A N 0.387 122.929 122.820 -0.463 0.000 2.401 165 A HA 0.455 4.775 4.320 -0.000 0.000 0.313 165 A C -2.398 174.748 177.584 -0.730 0.000 1.013 165 A CA -0.473 51.202 52.037 -0.603 0.000 1.034 165 A CB -0.251 18.570 19.000 -0.298 0.000 1.324 165 A HN 0.883 nan 8.150 nan 0.000 0.366 166 L N 3.377 124.151 121.223 -0.747 0.000 2.262 166 L HA 0.780 5.120 4.340 -0.000 0.000 0.288 166 L C -1.500 175.229 176.870 -0.235 0.000 1.035 166 L CA -0.311 54.243 54.840 -0.477 0.000 0.820 166 L CB 0.389 42.176 42.059 -0.452 0.000 1.204 166 L HN 0.557 nan 8.230 nan 0.000 0.424 167 Y N 4.888 125.146 120.300 -0.070 0.000 2.717 167 Y HA 0.504 5.054 4.550 -0.000 0.000 0.329 167 Y C 0.977 176.860 175.900 -0.028 0.000 1.017 167 Y CA -1.104 56.970 58.100 -0.043 0.000 1.275 167 Y CB 0.837 39.280 38.460 -0.028 0.000 1.109 167 Y HN 0.652 nan 8.280 nan 0.000 0.511 168 G N 0.720 109.576 108.800 0.092 0.000 2.610 168 G HA2 0.016 3.976 3.960 -0.000 0.000 0.215 168 G HA3 0.016 3.976 3.960 -0.000 0.000 0.215 168 G C 1.051 175.986 174.900 0.058 0.000 1.243 168 G CA 0.814 45.950 45.100 0.060 0.000 0.847 168 G HN 0.516 nan 8.290 nan 0.000 0.560 169 S N -0.577 115.152 115.700 0.048 0.000 3.019 169 S HA 0.446 4.916 4.470 -0.000 0.000 0.258 169 S C 0.873 175.491 174.600 0.030 0.000 1.082 169 S CA 0.289 58.505 58.200 0.027 0.000 0.836 169 S CB 0.538 63.747 63.200 0.015 0.000 0.834 169 S HN 0.578 nan 8.310 nan 0.000 0.457 170 A N 2.678 125.523 122.820 0.043 0.000 2.376 170 A HA 0.535 4.855 4.320 -0.000 0.000 0.298 170 A C -0.057 177.574 177.584 0.078 0.000 1.271 170 A CA 0.055 52.120 52.037 0.047 0.000 0.926 170 A CB -0.263 18.767 19.000 0.051 0.000 1.141 170 A HN 0.166 nan 8.150 nan 0.000 0.539 171 T N 4.156 118.760 114.554 0.084 0.000 2.738 171 T HA 0.420 4.770 4.350 -0.000 0.000 0.294 171 T C 0.015 174.807 174.700 0.153 0.000 0.914 171 T CA 0.463 62.672 62.100 0.182 0.000 1.052 171 T CB -0.634 68.262 68.868 0.047 0.000 0.897 171 T HN 0.708 nan 8.240 nan 0.000 0.522 172 M N 3.916 123.589 119.600 0.122 0.000 1.996 172 M HA 0.464 4.944 4.480 -0.000 0.000 0.268 172 M C -0.821 175.496 176.300 0.029 0.000 0.888 172 M CA -0.576 54.787 55.300 0.104 0.000 0.939 172 M CB 0.869 33.510 32.600 0.068 0.000 1.736 172 M HN 0.287 nan 8.290 nan 0.000 0.407 173 L N 4.089 125.418 121.223 0.176 0.000 2.536 173 L HA 0.333 4.673 4.340 -0.000 0.000 0.282 173 L C -0.613 176.385 176.870 0.212 0.000 1.147 173 L CA -0.454 54.448 54.840 0.103 0.000 0.936 173 L CB 0.416 42.522 42.059 0.077 0.000 1.279 173 L HN 0.710 nan 8.230 nan 0.000 0.461 174 V N 6.574 126.539 119.914 0.085 0.000 2.302 174 V HA 0.002 4.122 4.120 -0.000 0.000 0.244 174 V C 0.446 176.702 176.094 0.269 0.000 1.160 174 V CA -0.298 62.101 62.300 0.165 0.000 1.127 174 V CB 0.044 32.059 31.823 0.320 0.000 1.253 174 V HN 0.575 nan 8.190 nan 0.000 0.496 175 L N 4.423 125.872 121.223 0.376 0.000 2.426 175 L HA 0.708 5.048 4.340 -0.000 0.000 0.271 175 L C 0.257 177.191 176.870 0.106 0.000 1.169 175 L CA 0.681 55.692 54.840 0.285 0.000 0.836 175 L CB 0.765 42.956 42.059 0.220 0.000 1.112 175 L HN 0.608 nan 8.230 nan 0.000 0.465 176 A N 5.992 128.881 122.820 0.114 0.000 2.547 176 A HA 0.728 5.047 4.320 -0.000 0.000 0.297 176 A C -0.834 176.862 177.584 0.186 0.000 1.056 176 A CA -0.769 51.334 52.037 0.111 0.000 0.688 176 A CB 1.243 20.355 19.000 0.188 0.000 1.282 176 A HN 0.806 nan 8.150 nan 0.000 0.400 177 M N 0.676 120.362 119.600 0.142 0.000 2.655 177 M HA 0.376 4.856 4.480 -0.000 0.000 0.271 177 M C 0.968 177.432 176.300 0.273 0.000 1.013 177 M CA -0.639 54.772 55.300 0.184 0.000 0.994 177 M CB 1.145 33.801 32.600 0.093 0.000 1.585 177 M HN 0.515 nan 8.290 nan 0.000 0.569 178 V N 1.674 121.722 119.914 0.223 0.000 3.535 178 V HA -0.143 3.977 4.120 -0.000 0.000 0.276 178 V C 0.019 176.195 176.094 0.136 0.000 1.227 178 V CA 1.631 64.054 62.300 0.204 0.000 1.209 178 V CB -2.134 29.787 31.823 0.163 0.000 0.969 178 V HN 0.813 nan 8.190 nan 0.000 0.469 179 N N -0.601 118.177 118.700 0.129 0.000 2.272 179 N HA 0.421 5.161 4.740 -0.000 0.000 0.228 179 N C 0.427 175.988 175.510 0.084 0.000 1.206 179 N CA 0.527 53.639 53.050 0.103 0.000 0.855 179 N CB 0.914 39.477 38.487 0.127 0.000 1.248 179 N HN 0.462 nan 8.380 nan 0.000 0.476 180 G N -0.429 108.424 108.800 0.089 0.000 2.441 180 G HA2 0.478 4.438 3.960 -0.000 0.000 0.294 180 G HA3 0.478 4.438 3.960 -0.000 0.000 0.294 180 G C -2.094 172.849 174.900 0.071 0.000 1.393 180 G CA -0.585 44.557 45.100 0.070 0.000 0.796 180 G HN -0.023 nan 8.290 nan 0.000 0.494 181 V N 0.161 120.111 119.914 0.060 0.000 2.628 181 V HA 0.726 4.846 4.120 -0.000 0.000 0.306 181 V C -0.786 175.348 176.094 0.066 0.000 1.045 181 V CA -1.099 61.240 62.300 0.065 0.000 0.905 181 V CB 1.734 33.588 31.823 0.050 0.000 0.997 181 V HN 0.822 nan 8.190 nan 0.000 0.436 182 N N 1.643 120.365 118.700 0.037 0.000 2.572 182 N HA 0.470 5.210 4.740 -0.000 0.000 0.287 182 N C -1.064 174.211 175.510 -0.392 0.000 1.136 182 N CA -0.529 52.473 53.050 -0.079 0.000 0.900 182 N CB 1.247 39.816 38.487 0.137 0.000 1.484 182 N HN 0.669 nan 8.380 nan 0.000 0.526 183 C N 1.259 120.348 119.300 -0.351 0.000 2.527 183 C HA 0.435 4.895 4.460 -0.000 0.000 0.396 183 C C -0.221 174.389 174.990 -0.633 0.000 1.289 183 C CA -0.680 58.137 59.018 -0.335 0.000 2.047 183 C CB -1.328 26.388 27.740 -0.040 0.000 2.568 183 C HN 0.648 nan 8.230 nan 0.000 0.573 184 F N 2.626 122.654 119.950 0.130 0.000 2.366 184 F HA 0.334 4.861 4.527 -0.000 0.000 0.357 184 F C 0.552 176.475 175.800 0.206 0.000 1.107 184 F CA -0.626 57.478 58.000 0.173 0.000 1.208 184 F CB 0.295 39.407 39.000 0.187 0.000 1.464 184 F HN 0.613 nan 8.300 nan 0.000 0.501 185 M N 4.352 124.074 119.600 0.203 0.000 2.327 185 M HA 0.148 4.628 4.480 -0.000 0.000 0.353 185 M C -0.346 176.035 176.300 0.136 0.000 1.539 185 M CA -0.374 55.012 55.300 0.144 0.000 1.039 185 M CB 0.569 33.217 32.600 0.080 0.000 1.967 185 M HN 0.621 nan 8.290 nan 0.000 0.459 186 L N 5.409 126.663 121.223 0.053 0.000 2.476 186 L HA 0.338 4.678 4.340 -0.000 0.000 0.255 186 L C -0.561 176.232 176.870 -0.129 0.000 1.218 186 L CA 0.469 55.209 54.840 -0.167 0.000 0.819 186 L CB 0.746 42.539 42.059 -0.442 0.000 1.119 186 L HN 0.725 nan 8.230 nan 0.000 0.485 187 D N 1.925 122.218 120.400 -0.178 0.000 2.402 187 D HA 0.330 4.970 4.640 -0.000 0.000 0.252 187 D C -2.266 173.943 176.300 -0.153 0.000 1.294 187 D CA -1.444 52.487 54.000 -0.116 0.000 0.948 187 D CB 2.086 42.848 40.800 -0.063 0.000 1.202 187 D HN 0.315 nan 8.370 nan 0.000 0.561 188 P HA -0.048 nan 4.420 nan 0.000 0.217 188 P C 1.199 178.439 177.300 -0.101 0.000 1.150 188 P CA 0.888 63.902 63.100 -0.143 0.000 0.832 188 P CB 0.360 31.983 31.700 -0.127 0.000 0.787 189 A N 0.128 122.903 122.820 -0.076 0.000 1.986 189 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 189 A C 1.864 179.416 177.584 -0.054 0.000 1.171 189 A CA 1.864 53.868 52.037 -0.055 0.000 0.640 189 A CB -1.440 17.536 19.000 -0.040 0.000 0.811 189 A HN 0.401 nan 8.150 nan 0.000 0.451 190 I N -5.254 115.277 120.570 -0.065 0.000 4.009 190 I HA 0.481 4.651 4.170 -0.000 0.000 0.331 190 I C 1.009 177.075 176.117 -0.086 0.000 1.462 190 I CA 0.135 61.400 61.300 -0.059 0.000 1.117 190 I CB -0.304 37.671 38.000 -0.042 0.000 1.091 190 I HN 0.209 nan 8.210 nan 0.000 0.410 191 G N 2.254 110.980 108.800 -0.124 0.000 2.441 191 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.298 191 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.298 191 G C -0.238 174.539 174.900 -0.204 0.000 0.949 191 G CA 0.956 45.952 45.100 -0.174 0.000 1.072 191 G HN 0.664 nan 8.290 nan 0.000 0.512 192 E N -1.169 118.891 120.200 -0.233 0.000 2.314 192 E HA 0.678 5.028 4.350 -0.000 0.000 0.272 192 E C -0.192 176.264 176.600 -0.241 0.000 0.884 192 E CA -1.012 55.287 56.400 -0.169 0.000 0.753 192 E CB 0.765 30.437 29.700 -0.046 0.000 1.213 192 E HN 0.068 nan 8.360 nan 0.000 0.432 193 F N 3.666 123.622 119.950 0.010 0.000 2.429 193 F HA 0.384 4.911 4.527 -0.000 0.000 0.348 193 F C 0.233 176.107 175.800 0.124 0.000 1.109 193 F CA -0.260 57.778 58.000 0.062 0.000 1.232 193 F CB 0.689 39.706 39.000 0.029 0.000 1.157 193 F HN 0.226 nan 8.300 nan 0.000 0.564 194 I N 4.980 125.755 120.570 0.343 0.000 2.529 194 I HA 0.168 4.338 4.170 -0.000 0.000 0.284 194 I C -0.426 175.873 176.117 0.304 0.000 1.088 194 I CA -0.840 60.634 61.300 0.289 0.000 1.062 194 I CB 1.080 39.164 38.000 0.140 0.000 1.218 194 I HN 0.422 nan 8.210 nan 0.000 0.442 195 L N 7.290 128.755 121.223 0.404 0.000 2.517 195 L HA 0.076 4.416 4.340 -0.000 0.000 0.294 195 L C 0.831 177.702 176.870 0.002 0.000 1.264 195 L CA 0.995 55.847 54.840 0.021 0.000 0.839 195 L CB 0.828 42.922 42.059 0.059 0.000 1.098 195 L HN 0.592 nan 8.230 nan 0.000 0.525 196 V N -2.298 117.571 119.914 -0.075 0.000 3.177 196 V HA 0.349 4.469 4.120 -0.000 0.000 0.220 196 V C 0.301 176.384 176.094 -0.019 0.000 1.395 196 V CA 0.397 62.686 62.300 -0.018 0.000 1.317 196 V CB -0.073 31.754 31.823 0.008 0.000 1.148 196 V HN 0.837 nan 8.190 nan 0.000 0.499 197 D N 1.815 122.196 120.400 -0.032 0.000 2.458 197 D HA 0.284 4.924 4.640 -0.000 0.000 0.258 197 D C -0.137 176.153 176.300 -0.017 0.000 1.134 197 D CA -0.570 53.422 54.000 -0.014 0.000 0.915 197 D CB 1.281 42.080 40.800 -0.002 0.000 1.028 197 D HN 0.208 nan 8.370 nan 0.000 0.508 198 R N 3.498 123.993 120.500 -0.009 0.000 2.633 198 R HA -0.026 4.314 4.340 -0.000 0.000 0.357 198 R C -0.499 175.815 176.300 0.025 0.000 0.923 198 R CA 0.427 56.532 56.100 0.009 0.000 1.046 198 R CB -0.881 29.425 30.300 0.009 0.000 0.924 198 R HN 0.453 nan 8.270 nan 0.000 0.413 199 N N 1.524 120.250 118.700 0.043 0.000 4.172 199 N HA -0.171 4.569 4.740 -0.000 0.000 0.321 199 N C -1.429 174.098 175.510 0.029 0.000 2.200 199 N CA 0.843 53.924 53.050 0.052 0.000 2.916 199 N CB -0.283 38.238 38.487 0.057 0.000 0.314 199 N HN 0.253 nan 8.380 nan 0.000 0.698 200 V N 2.781 122.712 119.914 0.028 0.000 2.667 200 V HA 0.623 4.743 4.120 -0.000 0.000 0.308 200 V C 0.136 176.232 176.094 0.004 0.000 1.048 200 V CA -0.459 61.849 62.300 0.014 0.000 0.928 200 V CB 2.231 34.065 31.823 0.019 0.000 1.004 200 V HN 0.425 nan 8.190 nan 0.000 0.444 201 K N 3.626 124.023 120.400 -0.004 0.000 2.637 201 K HA 0.435 4.755 4.320 -0.000 0.000 0.248 201 K C -0.926 175.665 176.600 -0.015 0.000 0.971 201 K CA -0.698 55.583 56.287 -0.011 0.000 0.858 201 K CB 2.194 34.690 32.500 -0.006 0.000 1.170 201 K HN 0.442 nan 8.250 nan 0.000 0.443 202 I N 3.251 123.808 120.570 -0.022 0.000 2.906 202 I HA -0.155 4.015 4.170 -0.000 0.000 0.302 202 I C 1.129 177.237 176.117 -0.015 0.000 1.220 202 I CA 0.847 62.135 61.300 -0.021 0.000 1.441 202 I CB 0.112 38.097 38.000 -0.024 0.000 1.336 202 I HN 0.307 nan 8.210 nan 0.000 0.565 203 K N 7.158 127.549 120.400 -0.014 0.000 2.286 203 K HA 0.022 4.342 4.320 -0.000 0.000 0.256 203 K C 0.829 177.425 176.600 -0.007 0.000 0.999 203 K CA -0.093 56.186 56.287 -0.014 0.000 0.908 203 K CB 0.835 33.323 32.500 -0.021 0.000 0.981 203 K HN 0.475 nan 8.250 nan 0.000 0.500 204 K N 0.812 121.208 120.400 -0.008 0.000 2.399 204 K HA 0.030 4.350 4.320 -0.000 0.000 0.196 204 K C 0.263 176.869 176.600 0.010 0.000 1.103 204 K CA 0.191 56.479 56.287 0.001 0.000 0.986 204 K CB 0.436 32.934 32.500 -0.003 0.000 0.952 204 K HN 0.104 nan 8.250 nan 0.000 0.541 205 K N 1.520 121.918 120.400 -0.002 0.000 2.752 205 K HA 0.234 4.554 4.320 -0.000 0.000 0.199 205 K C -0.225 176.357 176.600 -0.030 0.000 1.069 205 K CA -0.359 55.933 56.287 0.008 0.000 1.033 205 K CB 0.735 33.233 32.500 -0.005 0.000 1.229 205 K HN 0.133 nan 8.250 nan 0.000 0.572 206 G N -0.063 108.745 108.800 0.013 0.000 2.447 206 G HA2 0.182 4.142 3.960 -0.000 0.000 0.269 206 G HA3 0.182 4.142 3.960 -0.000 0.000 0.269 206 G C 0.064 174.796 174.900 -0.279 0.000 1.455 206 G CA -0.050 44.990 45.100 -0.100 0.000 1.061 206 G HN 0.447 nan 8.290 nan 0.000 0.545 207 S N -1.607 113.662 115.700 -0.718 0.000 2.551 207 S HA 0.223 4.692 4.470 -0.000 0.000 0.236 207 S C -0.093 173.626 174.600 -1.469 0.000 0.915 207 S CA -0.358 57.088 58.200 -1.256 0.000 1.525 207 S CB 0.057 62.884 63.200 -0.621 0.000 1.256 207 S HN 0.384 nan 8.310 nan 0.000 0.641 208 I N 2.270 122.267 120.570 -0.954 0.000 2.828 208 I HA 0.543 4.713 4.170 -0.000 0.000 0.302 208 I C -1.453 174.808 176.117 0.240 0.000 1.101 208 I CA -1.066 60.097 61.300 -0.227 0.000 1.031 208 I CB 2.267 40.231 38.000 -0.059 0.000 1.231 208 I HN 0.239 nan 8.210 nan 0.000 0.427 209 Y N 2.197 122.598 120.300 0.167 0.000 2.576 209 Y HA 0.805 5.355 4.550 -0.000 0.000 0.346 209 Y C -0.758 175.119 175.900 -0.038 0.000 1.018 209 Y CA -1.890 56.303 58.100 0.155 0.000 1.050 209 Y CB 1.276 39.818 38.460 0.136 0.000 1.280 209 Y HN 0.437 nan 8.280 nan 0.000 0.474 210 S N 3.375 118.990 115.700 -0.142 0.000 2.557 210 S HA 0.887 5.357 4.470 -0.000 0.000 0.291 210 S C -1.030 173.524 174.600 -0.077 0.000 1.116 210 S CA -0.484 57.438 58.200 -0.464 0.000 0.992 210 S CB 1.580 64.121 63.200 -1.097 0.000 1.028 210 S HN 1.278 nan 8.310 nan 0.000 0.484 211 I N 0.834 121.223 120.570 -0.302 0.000 2.548 211 I HA 0.373 4.543 4.170 -0.000 0.000 0.313 211 I C -2.093 173.884 176.117 -0.234 0.000 2.188 211 I CA -0.633 60.714 61.300 0.079 0.000 0.956 211 I CB 1.458 39.694 38.000 0.393 0.000 1.589 211 I HN 0.691 nan 8.210 nan 0.000 0.654 212 N N 1.866 120.820 118.700 0.425 0.000 2.469 212 N HA 0.335 5.075 4.740 -0.000 0.000 0.253 212 N C -0.300 175.319 175.510 0.182 0.000 0.970 212 N CA -0.144 53.075 53.050 0.282 0.000 0.940 212 N CB 1.339 40.155 38.487 0.548 0.000 1.128 212 N HN 0.521 nan 8.380 nan 0.000 0.503 213 E N 1.063 121.268 120.200 0.008 0.000 2.481 213 E HA 0.035 4.385 4.350 -0.000 0.000 0.195 213 E C 1.502 178.008 176.600 -0.157 0.000 1.047 213 E CA 0.158 56.544 56.400 -0.023 0.000 0.867 213 E CB 0.281 29.978 29.700 -0.005 0.000 0.858 213 E HN 0.664 nan 8.360 nan 0.000 0.513 214 G N 0.657 109.269 108.800 -0.313 0.000 2.509 214 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.218 214 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.218 214 G C 0.112 174.774 174.900 -0.397 0.000 1.124 214 G CA 0.221 45.082 45.100 -0.398 0.000 0.776 214 G HN 0.166 nan 8.290 nan 0.000 0.547 215 Y N 0.974 121.102 120.300 -0.286 0.000 2.888 215 Y HA 0.642 5.192 4.550 -0.000 0.000 0.341 215 Y C 1.283 176.667 175.900 -0.859 0.000 1.241 215 Y CA -1.386 56.339 58.100 -0.624 0.000 1.440 215 Y CB -0.062 37.849 38.460 -0.916 0.000 1.517 215 Y HN 0.133 nan 8.280 nan 0.000 0.518 216 A N 2.912 125.577 122.820 -0.258 0.000 1.833 216 A HA -0.119 4.201 4.320 -0.000 0.000 0.215 216 A C 2.304 179.821 177.584 -0.111 0.000 1.275 216 A CA 1.319 53.260 52.037 -0.160 0.000 0.602 216 A CB -0.482 18.490 19.000 -0.048 0.000 0.929 216 A HN 0.636 nan 8.150 nan 0.000 0.462 217 K N 0.000 120.374 120.400 -0.045 0.000 2.056 217 K HA -0.348 3.972 4.320 -0.000 0.000 0.225 217 K C 1.459 178.072 176.600 0.021 0.000 1.053 217 K CA 2.442 58.727 56.287 -0.004 0.000 0.966 217 K CB -0.791 31.710 32.500 0.001 0.000 0.735 217 K HN 0.481 nan 8.250 nan 0.000 0.455 218 E N 0.199 120.407 120.200 0.012 0.000 2.204 218 E HA -0.033 4.317 4.350 -0.000 0.000 0.195 218 E C 0.525 177.255 176.600 0.218 0.000 0.990 218 E CA 0.562 57.006 56.400 0.074 0.000 0.821 218 E CB -0.184 29.538 29.700 0.037 0.000 0.750 218 E HN 0.170 nan 8.360 nan 0.000 0.477 219 F N 1.841 121.790 119.950 -0.002 0.000 2.587 219 F HA 0.037 4.564 4.527 -0.000 0.000 0.327 219 F C 0.908 176.688 175.800 -0.034 0.000 1.232 219 F CA -1.230 56.764 58.000 -0.010 0.000 1.353 219 F CB -0.150 38.870 39.000 0.034 0.000 1.156 219 F HN -0.022 nan 8.300 nan 0.000 0.599 220 D N 0.530 120.983 120.400 0.088 0.000 2.277 220 D HA 0.297 4.937 4.640 -0.000 0.000 0.250 220 D C -2.555 173.677 176.300 -0.113 0.000 1.032 220 D CA -1.894 52.081 54.000 -0.042 0.000 0.947 220 D CB 1.154 41.876 40.800 -0.129 0.000 1.159 220 D HN 0.166 nan 8.370 nan 0.000 0.460 221 P HA 0.101 nan 4.420 nan 0.000 0.246 221 P C -0.328 176.510 177.300 -0.770 0.000 1.686 221 P CA 0.047 62.952 63.100 -0.325 0.000 0.867 221 P CB 0.172 31.756 31.700 -0.193 0.000 1.733 222 A N -0.491 122.000 122.820 -0.549 0.000 1.857 222 A HA 0.201 4.521 4.320 -0.000 0.000 0.198 222 A C 1.569 179.044 177.584 -0.181 0.000 1.775 222 A CA 0.053 51.778 52.037 -0.521 0.000 1.281 222 A CB -0.519 18.067 19.000 -0.690 0.000 1.355 222 A HN 0.219 nan 8.150 nan 0.000 0.417 223 I N 0.226 120.730 120.570 -0.111 0.000 2.731 223 I HA 0.004 4.174 4.170 -0.000 0.000 0.260 223 I C 1.164 177.354 176.117 0.122 0.000 1.138 223 I CA 1.585 62.919 61.300 0.057 0.000 1.461 223 I CB 0.579 38.574 38.000 -0.008 0.000 1.128 223 I HN 0.176 nan 8.210 nan 0.000 0.438 224 T N 0.972 115.579 114.554 0.088 0.000 3.496 224 T HA 0.050 4.400 4.350 -0.000 0.000 0.253 224 T C 1.096 175.837 174.700 0.069 0.000 1.134 224 T CA 0.478 62.658 62.100 0.134 0.000 0.993 224 T CB -0.341 68.608 68.868 0.134 0.000 1.018 224 T HN 0.457 nan 8.240 nan 0.000 0.571 225 E N -0.467 119.770 120.200 0.061 0.000 2.378 225 E HA 0.070 4.420 4.350 -0.000 0.000 0.200 225 E C 1.309 177.980 176.600 0.119 0.000 0.882 225 E CA -0.093 56.337 56.400 0.049 0.000 1.061 225 E CB -0.045 29.658 29.700 0.005 0.000 1.049 225 E HN 0.347 nan 8.360 nan 0.000 0.494 226 Y N 2.431 122.728 120.300 -0.005 0.000 2.241 226 Y HA -0.203 4.347 4.550 -0.000 0.000 0.286 226 Y C 1.807 177.658 175.900 -0.082 0.000 1.166 226 Y CA 1.137 59.213 58.100 -0.039 0.000 1.203 226 Y CB -0.359 38.093 38.460 -0.013 0.000 0.977 226 Y HN 0.005 nan 8.280 nan 0.000 0.529 227 I N -0.156 120.429 120.570 0.025 0.000 2.127 227 I HA -0.391 3.779 4.170 -0.000 0.000 0.241 227 I C 2.502 178.606 176.117 -0.022 0.000 1.075 227 I CA 1.542 62.813 61.300 -0.049 0.000 1.334 227 I CB -0.566 37.512 38.000 0.129 0.000 1.040 227 I HN 0.202 nan 8.210 nan 0.000 0.405 228 Q N 0.583 120.433 119.800 0.083 0.000 2.062 228 Q HA -0.282 4.058 4.340 -0.000 0.000 0.209 228 Q C 2.302 178.398 176.000 0.160 0.000 0.996 228 Q CA 1.712 57.621 55.803 0.178 0.000 0.859 228 Q CB -0.686 28.055 28.738 0.006 0.000 0.920 228 Q HN 0.497 nan 8.270 nan 0.000 0.415 229 R N 0.540 121.054 120.500 0.023 0.000 2.139 229 R HA -0.174 4.166 4.340 -0.000 0.000 0.243 229 R C 2.017 178.244 176.300 -0.121 0.000 1.145 229 R CA 1.427 57.514 56.100 -0.022 0.000 0.976 229 R CB 0.154 30.447 30.300 -0.010 0.000 0.866 229 R HN 0.033 nan 8.270 nan 0.000 0.449 230 K N 0.345 120.566 120.400 -0.297 0.000 1.995 230 K HA -0.023 4.297 4.320 -0.000 0.000 0.207 230 K C 1.889 178.389 176.600 -0.167 0.000 1.041 230 K CA 1.422 57.467 56.287 -0.402 0.000 0.942 230 K CB -0.151 31.801 32.500 -0.913 0.000 0.731 230 K HN 0.054 nan 8.250 nan 0.000 0.439 231 K N -0.018 120.306 120.400 -0.127 0.000 1.988 231 K HA -0.127 4.193 4.320 -0.000 0.000 0.221 231 K C 0.471 176.946 176.600 -0.208 0.000 1.053 231 K CA 1.474 57.657 56.287 -0.174 0.000 0.959 231 K CB -0.377 31.988 32.500 -0.225 0.000 0.728 231 K HN 0.057 nan 8.250 nan 0.000 0.447 232 F N 2.068 121.994 119.950 -0.041 0.000 2.560 232 F HA 0.279 4.806 4.527 -0.000 0.000 0.338 232 F C -2.360 173.420 175.800 -0.034 0.000 1.201 232 F CA -3.092 54.893 58.000 -0.025 0.000 1.291 232 F CB -0.200 38.791 39.000 -0.016 0.000 1.627 232 F HN -0.167 nan 8.300 nan 0.000 0.588 233 P HA -0.018 nan 4.420 nan 0.000 0.263 233 P C -1.559 175.783 177.300 0.070 0.000 1.195 233 P CA -0.750 62.382 63.100 0.053 0.000 0.762 233 P CB 0.495 32.211 31.700 0.027 0.000 0.799 234 P HA -0.231 nan 4.420 nan 0.000 0.201 234 P C 0.518 177.838 177.300 0.033 0.000 1.046 234 P CA 1.405 64.530 63.100 0.041 0.000 0.942 234 P CB -0.137 31.578 31.700 0.024 0.000 0.733 235 D N 0.362 120.776 120.400 0.024 0.000 2.826 235 D HA -0.013 4.627 4.640 -0.000 0.000 0.229 235 D C -0.001 176.312 176.300 0.021 0.000 1.091 235 D CA 0.164 54.175 54.000 0.019 0.000 1.061 235 D CB -2.160 38.649 40.800 0.014 0.000 1.155 235 D HN 0.053 nan 8.370 nan 0.000 0.450 236 N N 0.542 119.257 118.700 0.026 0.000 2.663 236 N HA -0.219 4.521 4.740 -0.000 0.000 0.263 236 N C -1.381 174.143 175.510 0.023 0.000 1.109 236 N CA 0.675 53.739 53.050 0.024 0.000 0.701 236 N CB -1.078 37.420 38.487 0.019 0.000 0.879 236 N HN 0.219 nan 8.380 nan 0.000 0.550 237 S N -0.457 115.259 115.700 0.027 0.000 2.751 237 S HA 0.901 5.371 4.470 -0.000 0.000 0.310 237 S C -0.779 173.836 174.600 0.025 0.000 1.128 237 S CA 0.008 58.223 58.200 0.025 0.000 0.931 237 S CB 1.535 64.751 63.200 0.028 0.000 1.177 237 S HN 0.670 nan 8.310 nan 0.000 0.530 238 A N 2.549 125.385 122.820 0.027 0.000 2.276 238 A HA 0.710 5.030 4.320 -0.000 0.000 0.316 238 A C -2.719 174.888 177.584 0.039 0.000 1.229 238 A CA -1.693 50.359 52.037 0.024 0.000 0.851 238 A CB -0.109 18.902 19.000 0.018 0.000 1.165 238 A HN 0.633 nan 8.150 nan 0.000 0.513 239 P HA -0.060 nan 4.420 nan 0.000 0.260 239 P C -0.769 176.590 177.300 0.098 0.000 1.172 239 P CA 0.690 63.810 63.100 0.033 0.000 0.760 239 P CB -0.058 31.637 31.700 -0.008 0.000 0.773 240 Y N 2.881 123.139 120.300 -0.069 0.000 2.526 240 Y HA 0.298 4.848 4.550 -0.000 0.000 0.330 240 Y C 1.488 177.464 175.900 0.125 0.000 1.156 240 Y CA 0.861 58.944 58.100 -0.028 0.000 1.419 240 Y CB 0.179 38.518 38.460 -0.203 0.000 1.250 240 Y HN 0.471 nan 8.280 nan 0.000 0.540 241 G N 2.002 110.863 108.800 0.102 0.000 2.543 241 G HA2 0.668 4.628 3.960 -0.000 0.000 0.290 241 G HA3 0.668 4.628 3.960 -0.000 0.000 0.290 241 G C -1.408 173.587 174.900 0.158 0.000 1.310 241 G CA -0.060 45.109 45.100 0.115 0.000 1.025 241 G HN 0.968 nan 8.290 nan 0.000 0.502 242 A N -2.235 120.589 122.820 0.008 0.000 2.597 242 A HA 0.848 5.168 4.320 -0.000 0.000 0.292 242 A C -0.917 176.599 177.584 -0.113 0.000 1.057 242 A CA 0.097 52.043 52.037 -0.152 0.000 0.674 242 A CB 1.024 19.702 19.000 -0.537 0.000 1.278 242 A HN 2.347 nan 8.150 nan 0.000 0.416 243 A N 0.428 123.177 122.820 -0.119 0.000 2.466 243 A HA 0.591 4.911 4.320 -0.000 0.000 0.284 243 A C -1.946 175.631 177.584 -0.012 0.000 1.049 243 A CA -0.254 51.748 52.037 -0.057 0.000 0.760 243 A CB 0.840 19.809 19.000 -0.051 0.000 1.274 243 A HN 1.763 nan 8.150 nan 0.000 0.412 244 Y N 4.039 124.248 120.300 -0.151 0.000 2.587 244 Y HA 0.400 4.950 4.550 -0.000 0.000 0.328 244 Y C 0.851 176.702 175.900 -0.083 0.000 0.980 244 Y CA -0.897 57.117 58.100 -0.143 0.000 1.272 244 Y CB 1.055 39.450 38.460 -0.108 0.000 1.094 244 Y HN 0.395 nan 8.280 nan 0.000 0.503 245 V N 4.790 124.622 119.914 -0.137 0.000 2.469 245 V HA -0.163 3.957 4.120 -0.000 0.000 0.251 245 V C 1.753 177.581 176.094 -0.443 0.000 1.064 245 V CA 2.725 64.903 62.300 -0.204 0.000 1.066 245 V CB -0.807 30.950 31.823 -0.110 0.000 0.667 245 V HN 1.122 nan 8.190 nan 0.000 0.461 246 G N -1.438 106.756 108.800 -1.010 0.000 2.491 246 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.203 246 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.203 246 G C 0.611 175.158 174.900 -0.588 0.000 1.052 246 G CA 0.284 44.555 45.100 -1.382 0.000 0.675 246 G HN 0.551 nan 8.290 nan 0.000 0.504 247 S N 0.378 115.954 115.700 -0.207 0.000 2.563 247 S HA 0.403 4.873 4.470 -0.000 0.000 0.269 247 S C 1.718 176.511 174.600 0.323 0.000 1.364 247 S CA 0.899 59.122 58.200 0.039 0.000 1.010 247 S CB 0.632 63.851 63.200 0.030 0.000 0.877 247 S HN 0.657 nan 8.310 nan 0.000 0.549 248 M N 3.700 123.461 119.600 0.267 0.000 2.216 248 M HA -0.001 4.479 4.480 -0.000 0.000 0.264 248 M C 1.501 178.038 176.300 0.395 0.000 1.080 248 M CA 1.540 57.074 55.300 0.391 0.000 1.153 248 M CB -0.460 32.162 32.600 0.036 0.000 1.356 248 M HN 0.552 nan 8.290 nan 0.000 0.432 249 V N 1.876 121.906 119.914 0.193 0.000 2.223 249 V HA -0.222 3.898 4.120 -0.000 0.000 0.244 249 V C 2.679 178.872 176.094 0.166 0.000 1.045 249 V CA 2.105 64.493 62.300 0.146 0.000 1.000 249 V CB -1.622 30.300 31.823 0.165 0.000 0.635 249 V HN 0.672 nan 8.190 nan 0.000 0.445 250 A N -0.625 122.273 122.820 0.130 0.000 2.285 250 A HA -0.239 4.081 4.320 -0.000 0.000 0.214 250 A C 1.520 179.128 177.584 0.041 0.000 1.188 250 A CA 2.238 54.330 52.037 0.092 0.000 0.707 250 A CB -0.615 18.409 19.000 0.040 0.000 0.771 250 A HN 0.749 nan 8.150 nan 0.000 0.488 251 D N -3.176 117.228 120.400 0.007 0.000 2.415 251 D HA 0.122 4.762 4.640 -0.000 0.000 0.269 251 D C 0.931 177.141 176.300 -0.149 0.000 1.099 251 D CA 0.058 53.940 54.000 -0.196 0.000 0.865 251 D CB 0.490 40.919 40.800 -0.618 0.000 1.359 251 D HN 0.079 nan 8.370 nan 0.000 0.506 252 V N 0.569 120.504 119.914 0.035 0.000 3.421 252 V HA 0.088 4.208 4.120 -0.000 0.000 0.316 252 V C 0.530 176.655 176.094 0.051 0.000 1.347 252 V CA 0.812 63.164 62.300 0.087 0.000 1.183 252 V CB -0.071 31.894 31.823 0.238 0.000 1.092 252 V HN 0.248 nan 8.190 nan 0.000 0.433 253 H N -0.383 118.680 119.070 -0.011 0.000 3.017 253 H HA 0.228 4.784 4.556 -0.000 0.000 0.255 253 H C 2.137 177.486 175.328 0.036 0.000 0.990 253 H CA 0.841 56.904 56.048 0.025 0.000 1.205 253 H CB 0.302 30.147 29.762 0.138 0.000 1.460 253 H HN 0.350 nan 8.280 nan 0.000 0.478 254 R N -0.036 120.439 120.500 -0.041 0.000 2.090 254 R HA -0.076 4.264 4.340 -0.000 0.000 0.228 254 R C 1.083 177.340 176.300 -0.072 0.000 1.110 254 R CA 1.817 57.879 56.100 -0.064 0.000 0.973 254 R CB -0.311 29.971 30.300 -0.030 0.000 0.869 254 R HN 0.222 nan 8.270 nan 0.000 0.440 255 T N 1.924 116.443 114.554 -0.058 0.000 2.737 255 T HA -0.152 4.198 4.350 -0.000 0.000 0.269 255 T C 1.731 176.392 174.700 -0.065 0.000 1.040 255 T CA 1.487 63.565 62.100 -0.036 0.000 1.142 255 T CB -0.184 68.677 68.868 -0.012 0.000 0.861 255 T HN 0.170 nan 8.240 nan 0.000 0.456 256 L N 0.401 121.541 121.223 -0.138 0.000 2.353 256 L HA -0.015 4.325 4.340 -0.000 0.000 0.220 256 L C 0.795 177.586 176.870 -0.131 0.000 1.133 256 L CA 0.668 55.413 54.840 -0.157 0.000 0.798 256 L CB -0.282 41.610 42.059 -0.278 0.000 0.922 256 L HN 0.142 nan 8.230 nan 0.000 0.445 257 V N -4.683 115.163 119.914 -0.113 0.000 3.204 257 V HA 0.247 4.367 4.120 -0.000 0.000 0.308 257 V C 0.733 176.860 176.094 0.054 0.000 1.324 257 V CA -1.008 61.272 62.300 -0.034 0.000 1.042 257 V CB 0.181 31.976 31.823 -0.048 0.000 1.167 257 V HN -0.069 nan 8.190 nan 0.000 0.478 258 Y N 1.459 121.716 120.300 -0.072 0.000 1.765 258 Y HA -0.319 4.231 4.550 -0.000 0.000 0.151 258 Y C 1.126 176.986 175.900 -0.067 0.000 0.869 258 Y CA 2.728 60.787 58.100 -0.068 0.000 0.905 258 Y CB -1.130 37.285 38.460 -0.076 0.000 0.546 258 Y HN 1.209 nan 8.280 nan 0.000 0.721 259 G N -0.961 107.844 108.800 0.008 0.000 3.561 259 G HA2 0.498 4.458 3.960 -0.000 0.000 0.248 259 G HA3 0.498 4.458 3.960 -0.000 0.000 0.248 259 G C -0.445 174.424 174.900 -0.052 0.000 3.909 259 G CA -0.069 44.972 45.100 -0.098 0.000 0.463 259 G HN 0.872 nan 8.290 nan 0.000 0.270 260 G N 0.103 108.911 108.800 0.013 0.000 2.509 260 G HA2 0.784 4.743 3.960 -0.000 0.000 0.328 260 G HA3 0.784 4.743 3.960 -0.000 0.000 0.328 260 G C -0.756 174.202 174.900 0.098 0.000 1.194 260 G CA -0.986 44.136 45.100 0.037 0.000 0.967 260 G HN 0.974 nan 8.290 nan 0.000 0.488 261 I N 0.630 121.284 120.570 0.141 0.000 2.608 261 I HA 0.337 4.507 4.170 -0.000 0.000 0.280 261 I C -1.645 174.606 176.117 0.224 0.000 1.186 261 I CA -0.635 60.788 61.300 0.205 0.000 1.081 261 I CB 1.067 39.252 38.000 0.309 0.000 1.272 261 I HN 0.305 nan 8.210 nan 0.000 0.460 262 F N 7.762 127.772 119.950 0.100 0.000 2.459 262 F HA 0.460 4.987 4.527 -0.000 0.000 0.346 262 F C 0.180 176.049 175.800 0.115 0.000 1.128 262 F CA 0.057 58.092 58.000 0.058 0.000 1.268 262 F CB 0.979 39.983 39.000 0.005 0.000 1.161 262 F HN 0.371 nan 8.300 nan 0.000 0.583 263 M N 5.212 125.125 119.600 0.521 0.000 2.213 263 M HA 0.327 4.807 4.480 -0.000 0.000 0.286 263 M C -1.866 174.670 176.300 0.394 0.000 1.008 263 M CA -0.493 55.024 55.300 0.362 0.000 0.937 263 M CB 2.292 35.124 32.600 0.388 0.000 1.600 263 M HN 0.413 nan 8.290 nan 0.000 0.450 264 Y N 3.927 124.210 120.300 -0.028 0.000 2.266 264 Y HA 0.328 4.878 4.550 -0.000 0.000 0.321 264 Y C -2.906 172.915 175.900 -0.132 0.000 1.194 264 Y CA -1.111 56.917 58.100 -0.121 0.000 1.430 264 Y CB 1.323 39.642 38.460 -0.235 0.000 1.240 264 Y HN 0.394 nan 8.280 nan 0.000 0.420 265 P HA 0.532 nan 4.420 nan 0.000 0.352 265 P C -0.857 176.296 177.300 -0.244 0.000 1.201 265 P CA -0.599 62.404 63.100 -0.163 0.000 0.780 265 P CB 1.121 32.752 31.700 -0.114 0.000 1.573 266 A N 0.782 123.496 122.820 -0.176 0.000 2.507 266 A HA 0.015 4.335 4.320 -0.000 0.000 0.281 266 A C 0.902 178.350 177.584 -0.226 0.000 1.154 266 A CA 0.002 51.942 52.037 -0.162 0.000 0.828 266 A CB -1.885 17.054 19.000 -0.102 0.000 1.069 266 A HN 0.560 nan 8.150 nan 0.000 0.522 267 N N 2.208 120.757 118.700 -0.251 0.000 2.567 267 N HA -0.047 4.693 4.740 -0.000 0.000 0.195 267 N C 0.806 176.262 175.510 -0.089 0.000 1.242 267 N CA 0.338 53.256 53.050 -0.220 0.000 0.884 267 N CB 0.086 38.419 38.487 -0.257 0.000 1.007 267 N HN 0.593 nan 8.380 nan 0.000 0.450 268 K N -0.582 119.767 120.400 -0.084 0.000 4.378 268 K HA -0.340 3.980 4.320 -0.000 0.000 0.416 268 K C 1.238 177.807 176.600 -0.052 0.000 0.469 268 K CA 2.181 58.440 56.287 -0.046 0.000 1.807 268 K CB -1.596 30.904 32.500 -0.001 0.000 0.965 268 K HN 0.566 nan 8.250 nan 0.000 0.530 269 K N 1.316 121.672 120.400 -0.075 0.000 2.025 269 K HA -0.019 4.301 4.320 -0.000 0.000 0.207 269 K C 0.090 176.655 176.600 -0.058 0.000 1.049 269 K CA 1.588 57.833 56.287 -0.071 0.000 0.933 269 K CB 0.159 32.597 32.500 -0.104 0.000 0.714 269 K HN 0.224 nan 8.250 nan 0.000 0.438 270 S N 1.325 116.981 115.700 -0.073 0.000 2.501 270 S HA 0.254 4.724 4.470 -0.000 0.000 0.301 270 S C -2.197 172.363 174.600 -0.068 0.000 1.096 270 S CA -1.416 56.748 58.200 -0.061 0.000 1.063 270 S CB 1.913 65.075 63.200 -0.064 0.000 1.042 270 S HN 0.178 nan 8.310 nan 0.000 0.494 271 P HA 0.078 nan 4.420 nan 0.000 0.242 271 P C 0.172 177.441 177.300 -0.052 0.000 1.197 271 P CA 0.747 63.820 63.100 -0.046 0.000 0.765 271 P CB 0.201 31.884 31.700 -0.029 0.000 0.936 272 K N -2.272 118.090 120.400 -0.063 0.000 2.603 272 K HA 0.332 4.652 4.320 -0.000 0.000 0.216 272 K C 0.897 177.443 176.600 -0.090 0.000 1.562 272 K CA 0.518 56.767 56.287 -0.063 0.000 1.012 272 K CB 1.692 34.167 32.500 -0.041 0.000 1.280 272 K HN 0.150 nan 8.250 nan 0.000 0.620 273 G N 1.411 110.143 108.800 -0.114 0.000 2.217 273 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.173 273 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.173 273 G C -0.930 173.920 174.900 -0.084 0.000 1.324 273 G CA -0.430 44.577 45.100 -0.155 0.000 1.225 273 G HN -0.029 nan 8.290 nan 0.000 0.494 274 K N -0.384 120.014 120.400 -0.003 0.000 2.553 274 K HA 0.346 4.666 4.320 -0.000 0.000 0.205 274 K C -0.151 176.460 176.600 0.017 0.000 1.168 274 K CA -0.064 56.247 56.287 0.040 0.000 1.043 274 K CB 0.873 33.449 32.500 0.128 0.000 0.967 274 K HN 0.279 nan 8.250 nan 0.000 0.585 275 L N 2.109 123.321 121.223 -0.017 0.000 2.262 275 L HA 0.381 4.721 4.340 -0.000 0.000 0.288 275 L C 0.047 176.835 176.870 -0.137 0.000 1.035 275 L CA -0.894 53.899 54.840 -0.080 0.000 0.820 275 L CB 0.927 42.933 42.059 -0.089 0.000 1.204 275 L HN -0.207 nan 8.230 nan 0.000 0.424 276 R N 2.716 123.084 120.500 -0.219 0.000 4.045 276 R HA 0.017 4.357 4.340 -0.000 0.000 0.174 276 R C 1.261 177.287 176.300 -0.457 0.000 1.805 276 R CA -0.087 55.824 56.100 -0.314 0.000 1.368 276 R CB -0.972 29.086 30.300 -0.403 0.000 1.362 276 R HN 0.620 nan 8.270 nan 0.000 0.777 277 L N 0.964 122.049 121.223 -0.230 0.000 2.255 277 L HA -0.402 3.938 4.340 -0.000 0.000 0.236 277 L C 1.244 178.034 176.870 -0.133 0.000 1.129 277 L CA 1.989 56.737 54.840 -0.153 0.000 0.853 277 L CB -0.332 41.689 42.059 -0.063 0.000 0.942 277 L HN 0.600 nan 8.230 nan 0.000 0.451 278 L N -1.039 120.150 121.223 -0.056 0.000 2.661 278 L HA -0.186 4.154 4.340 -0.000 0.000 0.236 278 L C 0.454 177.553 176.870 0.382 0.000 1.176 278 L CA 1.099 56.057 54.840 0.196 0.000 0.836 278 L CB -0.632 41.632 42.059 0.342 0.000 0.960 278 L HN 0.754 nan 8.230 nan 0.000 0.455 279 Y N -5.048 115.216 120.300 -0.059 0.000 3.167 279 Y HA 0.352 4.902 4.550 -0.000 0.000 0.257 279 Y C 0.547 176.425 175.900 -0.036 0.000 1.041 279 Y CA -0.966 57.097 58.100 -0.062 0.000 1.250 279 Y CB -1.044 37.362 38.460 -0.090 0.000 1.274 279 Y HN -0.091 nan 8.280 nan 0.000 0.651 280 E N 0.223 120.280 120.200 -0.237 0.000 3.567 280 E HA 0.132 4.482 4.350 -0.000 0.000 0.207 280 E C 0.566 177.097 176.600 -0.115 0.000 1.278 280 E CA 0.866 57.153 56.400 -0.188 0.000 1.316 280 E CB 0.112 29.651 29.700 -0.268 0.000 2.414 280 E HN 0.265 nan 8.360 nan 0.000 0.544 281 C N 1.983 121.213 119.300 -0.117 0.000 2.379 281 C HA 0.377 4.837 4.460 -0.000 0.000 0.346 281 C C 1.301 176.262 174.990 -0.048 0.000 1.305 281 C CA -0.309 58.660 59.018 -0.081 0.000 1.657 281 C CB -1.884 25.810 27.740 -0.076 0.000 1.739 281 C HN 0.309 nan 8.230 nan 0.000 0.594 282 N N 1.396 120.071 118.700 -0.040 0.000 2.782 282 N HA 0.086 4.826 4.740 -0.000 0.000 0.244 282 N C -1.251 174.264 175.510 0.009 0.000 1.029 282 N CA 0.153 53.202 53.050 -0.002 0.000 0.999 282 N CB -0.103 38.394 38.487 0.017 0.000 1.634 282 N HN 0.128 nan 8.380 nan 0.000 0.478 283 P HA -0.205 nan 4.420 nan 0.000 0.217 283 P C 1.671 178.967 177.300 -0.007 0.000 1.162 283 P CA 1.896 64.945 63.100 -0.086 0.000 0.901 283 P CB -0.099 31.521 31.700 -0.133 0.000 0.793 284 M N -0.920 118.645 119.600 -0.059 0.000 2.059 284 M HA -0.083 4.397 4.480 -0.000 0.000 0.259 284 M C 2.219 178.506 176.300 -0.023 0.000 1.072 284 M CA 2.472 57.716 55.300 -0.094 0.000 1.117 284 M CB -2.501 30.036 32.600 -0.106 0.000 1.320 284 M HN -0.142 nan 8.290 nan 0.000 0.408 285 A N 0.349 123.170 122.820 0.001 0.000 1.929 285 A HA -0.265 4.055 4.320 -0.000 0.000 0.221 285 A C 2.276 179.867 177.584 0.011 0.000 1.211 285 A CA 2.495 54.538 52.037 0.011 0.000 0.657 285 A CB -1.628 17.384 19.000 0.020 0.000 0.827 285 A HN 0.704 nan 8.150 nan 0.000 0.462 286 Y N 0.397 120.672 120.300 -0.040 0.000 2.163 286 Y HA -0.132 4.418 4.550 -0.000 0.000 0.288 286 Y C 2.259 178.146 175.900 -0.022 0.000 1.136 286 Y CA 1.930 60.014 58.100 -0.026 0.000 1.147 286 Y CB -0.545 37.896 38.460 -0.033 0.000 0.987 286 Y HN 0.040 nan 8.280 nan 0.000 0.509 287 V N 1.059 120.872 119.914 -0.168 0.000 2.392 287 V HA -0.363 3.757 4.120 -0.000 0.000 0.249 287 V C 2.443 178.417 176.094 -0.200 0.000 1.059 287 V CA 2.135 64.326 62.300 -0.183 0.000 1.051 287 V CB -0.663 31.185 31.823 0.041 0.000 0.658 287 V HN 0.506 nan 8.190 nan 0.000 0.455 288 M N -0.591 118.923 119.600 -0.143 0.000 2.099 288 M HA -0.146 4.334 4.480 -0.000 0.000 0.262 288 M C 2.235 178.458 176.300 -0.129 0.000 1.067 288 M CA 1.701 56.940 55.300 -0.102 0.000 1.124 288 M CB -1.050 31.515 32.600 -0.060 0.000 1.353 288 M HN 0.451 nan 8.290 nan 0.000 0.410 289 E N 0.462 120.561 120.200 -0.168 0.000 2.070 289 E HA -0.215 4.135 4.350 -0.000 0.000 0.197 289 E C 2.028 178.525 176.600 -0.172 0.000 1.004 289 E CA 1.098 57.405 56.400 -0.155 0.000 0.805 289 E CB -0.196 29.412 29.700 -0.154 0.000 0.744 289 E HN 0.382 nan 8.360 nan 0.000 0.451 290 K N 0.886 121.116 120.400 -0.283 0.000 1.991 290 K HA -0.122 4.198 4.320 -0.000 0.000 0.212 290 K C 2.076 178.609 176.600 -0.112 0.000 1.049 290 K CA 1.333 57.495 56.287 -0.210 0.000 0.932 290 K CB -0.840 31.495 32.500 -0.275 0.000 0.717 290 K HN 0.137 nan 8.250 nan 0.000 0.441 291 A N 0.750 123.506 122.820 -0.108 0.000 2.272 291 A HA 0.120 4.440 4.320 -0.000 0.000 0.213 291 A C 1.075 178.631 177.584 -0.046 0.000 1.183 291 A CA 1.170 53.173 52.037 -0.057 0.000 0.719 291 A CB -0.980 17.992 19.000 -0.048 0.000 0.771 291 A HN 0.489 nan 8.150 nan 0.000 0.484 292 G N -1.870 106.896 108.800 -0.056 0.000 2.326 292 G HA2 0.132 4.092 3.960 -0.000 0.000 0.286 292 G HA3 0.132 4.092 3.960 -0.000 0.000 0.286 292 G C 0.317 175.193 174.900 -0.040 0.000 1.096 292 G CA 0.163 45.239 45.100 -0.041 0.000 1.003 292 G HN 1.554 nan 8.290 nan 0.000 0.503 293 G N -0.172 108.596 108.800 -0.054 0.000 2.728 293 G HA2 0.588 4.548 3.960 -0.000 0.000 0.296 293 G HA3 0.588 4.548 3.960 -0.000 0.000 0.296 293 G C 0.149 175.022 174.900 -0.044 0.000 1.401 293 G CA -0.876 44.197 45.100 -0.044 0.000 1.007 293 G HN 0.585 nan 8.290 nan 0.000 0.527 294 L N 2.830 124.033 121.223 -0.034 0.000 2.536 294 L HA 0.303 4.642 4.340 -0.000 0.000 0.282 294 L C 1.168 178.018 176.870 -0.033 0.000 1.147 294 L CA -0.263 54.555 54.840 -0.036 0.000 0.936 294 L CB 0.323 42.359 42.059 -0.038 0.000 1.279 294 L HN 0.580 nan 8.230 nan 0.000 0.461 295 A N 3.352 126.153 122.820 -0.032 0.000 2.304 295 A HA 0.752 5.072 4.320 -0.000 0.000 0.271 295 A C 0.165 177.728 177.584 -0.036 0.000 1.091 295 A CA -0.068 51.955 52.037 -0.024 0.000 0.812 295 A CB 1.484 20.473 19.000 -0.018 0.000 1.056 295 A HN 0.583 nan 8.150 nan 0.000 0.489 296 T N -2.106 112.425 114.554 -0.038 0.000 2.632 296 T HA 0.368 4.718 4.350 -0.000 0.000 0.290 296 T C 0.588 175.251 174.700 -0.061 0.000 1.899 296 T CA 0.527 62.591 62.100 -0.060 0.000 0.946 296 T CB 0.264 69.074 68.868 -0.097 0.000 2.024 296 T HN 1.452 nan 8.240 nan 0.000 0.471 297 T N -1.461 113.044 114.554 -0.081 0.000 2.971 297 T HA 0.516 4.866 4.350 -0.000 0.000 0.252 297 T C 1.643 176.277 174.700 -0.110 0.000 1.022 297 T CA 1.126 63.185 62.100 -0.069 0.000 0.980 297 T CB 0.303 69.143 68.868 -0.047 0.000 1.044 297 T HN 1.959 nan 8.240 nan 0.000 0.501 298 G N 1.576 110.240 108.800 -0.227 0.000 2.284 298 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.216 298 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.216 298 G C 0.660 175.135 174.900 -0.708 0.000 1.009 298 G CA 0.347 45.136 45.100 -0.518 0.000 0.625 298 G HN 0.603 nan 8.290 nan 0.000 0.501 299 K N 0.990 121.255 120.400 -0.225 0.000 2.483 299 K HA 0.430 4.750 4.320 -0.000 0.000 0.206 299 K C -0.029 176.542 176.600 -0.049 0.000 1.086 299 K CA 0.744 57.005 56.287 -0.042 0.000 1.052 299 K CB 0.455 33.045 32.500 0.150 0.000 0.904 299 K HN 0.536 nan 8.250 nan 0.000 0.557 300 E N -0.443 119.705 120.200 -0.087 0.000 2.745 300 E HA 0.258 4.608 4.350 -0.000 0.000 0.306 300 E C -1.653 174.911 176.600 -0.061 0.000 1.090 300 E CA -0.426 55.939 56.400 -0.058 0.000 0.893 300 E CB 0.841 30.524 29.700 -0.029 0.000 1.205 300 E HN 0.065 nan 8.360 nan 0.000 0.438 301 A N 3.716 126.505 122.820 -0.051 0.000 2.505 301 A HA 0.231 4.551 4.320 -0.000 0.000 0.271 301 A C 1.551 179.120 177.584 -0.024 0.000 1.112 301 A CA 0.400 52.412 52.037 -0.042 0.000 0.781 301 A CB -0.197 18.783 19.000 -0.033 0.000 1.059 301 A HN 0.750 nan 8.150 nan 0.000 0.508 302 V N 2.494 122.395 119.914 -0.022 0.000 2.511 302 V HA -0.276 3.844 4.120 -0.000 0.000 0.257 302 V C 1.530 177.630 176.094 0.011 0.000 1.088 302 V CA 1.946 64.241 62.300 -0.008 0.000 1.098 302 V CB -1.167 30.652 31.823 -0.007 0.000 0.674 302 V HN 0.744 nan 8.190 nan 0.000 0.470 303 L N 0.190 121.424 121.223 0.018 0.000 2.653 303 L HA 0.306 4.646 4.340 -0.000 0.000 0.232 303 L C -0.260 176.624 176.870 0.024 0.000 1.169 303 L CA 0.261 55.124 54.840 0.038 0.000 0.951 303 L CB -0.258 41.840 42.059 0.065 0.000 1.181 303 L HN 0.371 nan 8.230 nan 0.000 0.460 304 D N 0.719 121.124 120.400 0.008 0.000 2.552 304 D HA 0.435 5.075 4.640 -0.000 0.000 0.285 304 D C -0.354 175.943 176.300 -0.004 0.000 1.206 304 D CA 0.068 54.068 54.000 -0.000 0.000 0.826 304 D CB 0.938 41.735 40.800 -0.005 0.000 1.179 304 D HN 0.002 nan 8.370 nan 0.000 0.508 305 I N -0.731 119.838 120.570 -0.002 0.000 3.042 305 I HA 0.467 4.637 4.170 -0.000 0.000 0.310 305 I C -0.281 175.833 176.117 -0.006 0.000 1.117 305 I CA -1.542 59.757 61.300 -0.002 0.000 1.003 305 I CB 2.289 40.291 38.000 0.004 0.000 1.228 305 I HN -0.256 nan 8.210 nan 0.000 0.443 306 V N 3.842 123.753 119.914 -0.005 0.000 2.353 306 V HA 0.201 4.321 4.120 -0.000 0.000 0.264 306 V C -2.220 173.876 176.094 0.003 0.000 1.049 306 V CA -1.503 60.792 62.300 -0.008 0.000 0.896 306 V CB 0.466 32.285 31.823 -0.007 0.000 1.025 306 V HN 0.536 nan 8.190 nan 0.000 0.475 307 P HA 0.023 nan 4.420 nan 0.000 0.250 307 P C 0.896 178.214 177.300 0.030 0.000 1.198 307 P CA 0.297 63.414 63.100 0.028 0.000 1.118 307 P CB -0.245 31.480 31.700 0.042 0.000 1.208 308 T N -0.354 114.216 114.554 0.027 0.000 3.565 308 T HA 0.166 4.516 4.350 -0.000 0.000 0.248 308 T C 0.061 174.782 174.700 0.035 0.000 1.033 308 T CA -0.319 61.795 62.100 0.024 0.000 0.952 308 T CB -0.839 68.038 68.868 0.016 0.000 1.072 308 T HN 0.373 nan 8.240 nan 0.000 0.609 309 D N -1.171 119.260 120.400 0.053 0.000 2.994 309 D HA -0.048 4.592 4.640 -0.000 0.000 0.225 309 D C 0.617 176.991 176.300 0.122 0.000 0.867 309 D CA -0.466 53.579 54.000 0.074 0.000 1.000 309 D CB -0.252 40.587 40.800 0.066 0.000 4.316 309 D HN 0.103 nan 8.370 nan 0.000 0.518 310 I N 1.113 121.778 120.570 0.159 0.000 2.058 310 I HA -0.180 3.990 4.170 -0.000 0.000 0.235 310 I C 1.760 178.081 176.117 0.340 0.000 1.053 310 I CA 0.984 62.421 61.300 0.229 0.000 1.313 310 I CB -0.545 37.623 38.000 0.280 0.000 1.039 310 I HN 0.484 nan 8.210 nan 0.000 0.396 311 H N 1.484 120.657 119.070 0.171 0.000 2.572 311 H HA 0.131 4.687 4.556 -0.000 0.000 0.278 311 H C 0.632 176.011 175.328 0.086 0.000 1.050 311 H CA -0.261 55.912 56.048 0.209 0.000 1.168 311 H CB -0.146 29.706 29.762 0.151 0.000 1.316 311 H HN 0.512 nan 8.280 nan 0.000 0.610 312 Q N 1.698 121.601 119.800 0.172 0.000 2.392 312 Q HA 0.118 4.458 4.340 -0.000 0.000 0.262 312 Q C -0.108 175.902 176.000 0.016 0.000 1.003 312 Q CA -0.066 55.784 55.803 0.080 0.000 0.888 312 Q CB 0.800 29.576 28.738 0.063 0.000 1.260 312 Q HN 0.451 nan 8.270 nan 0.000 0.435 313 R N 0.747 121.243 120.500 -0.006 0.000 2.797 313 R HA 0.873 5.213 4.340 -0.000 0.000 0.251 313 R C -1.066 175.213 176.300 -0.035 0.000 1.107 313 R CA -0.563 55.511 56.100 -0.044 0.000 1.084 313 R CB 1.517 31.796 30.300 -0.035 0.000 1.205 313 R HN 0.669 nan 8.270 nan 0.000 0.515 314 A N 0.580 123.372 122.820 -0.047 0.000 2.544 314 A HA 0.538 4.858 4.320 -0.000 0.000 0.291 314 A C -2.876 174.683 177.584 -0.042 0.000 1.055 314 A CA -1.338 50.676 52.037 -0.038 0.000 0.651 314 A CB 1.530 20.512 19.000 -0.029 0.000 1.296 314 A HN 0.526 nan 8.150 nan 0.000 0.431 315 P HA 0.684 nan 4.420 nan 0.000 0.282 315 P C -0.958 176.324 177.300 -0.031 0.000 1.259 315 P CA -0.316 62.764 63.100 -0.033 0.000 0.826 315 P CB 1.755 33.434 31.700 -0.035 0.000 1.064 316 I N 1.932 122.487 120.570 -0.025 0.000 2.627 316 I HA 0.396 4.566 4.170 -0.000 0.000 0.288 316 I C -1.435 174.695 176.117 0.021 0.000 1.202 316 I CA -0.926 60.361 61.300 -0.021 0.000 1.050 316 I CB 1.244 39.220 38.000 -0.040 0.000 1.264 316 I HN 0.199 nan 8.210 nan 0.000 0.429 317 I N 8.827 129.415 120.570 0.031 0.000 2.503 317 I HA 0.369 4.539 4.170 -0.000 0.000 0.282 317 I C -1.313 174.837 176.117 0.056 0.000 1.059 317 I CA -0.553 60.795 61.300 0.081 0.000 1.081 317 I CB 1.527 39.548 38.000 0.035 0.000 1.210 317 I HN 0.330 nan 8.210 nan 0.000 0.450 318 L N 4.029 125.316 121.223 0.106 0.000 2.479 318 L HA 1.156 5.496 4.340 -0.000 0.000 0.255 318 L C -0.091 176.835 176.870 0.093 0.000 1.026 318 L CA -0.379 54.501 54.840 0.068 0.000 0.842 318 L CB 1.550 43.631 42.059 0.037 0.000 1.444 318 L HN 0.613 nan 8.230 nan 0.000 0.409 319 G N -0.797 108.039 108.800 0.060 0.000 2.534 319 G HA2 0.184 4.144 3.960 -0.000 0.000 0.142 319 G HA3 0.184 4.144 3.960 -0.000 0.000 0.142 319 G C -1.216 173.711 174.900 0.046 0.000 1.178 319 G CA -0.276 44.862 45.100 0.064 0.000 1.037 319 G HN 0.776 nan 8.290 nan 0.000 0.474 320 S N 3.487 119.225 115.700 0.064 0.000 2.629 320 S HA 0.253 4.723 4.470 -0.000 0.000 0.302 320 S C -0.898 173.719 174.600 0.029 0.000 1.244 320 S CA 0.316 58.544 58.200 0.047 0.000 1.098 320 S CB 1.276 64.522 63.200 0.076 0.000 0.858 320 S HN 0.497 nan 8.310 nan 0.000 0.502 321 P HA -0.138 nan 4.420 nan 0.000 0.227 321 P C 0.472 177.766 177.300 -0.010 0.000 1.145 321 P CA 1.107 64.202 63.100 -0.008 0.000 0.769 321 P CB 0.295 31.988 31.700 -0.012 0.000 0.769 322 E N -0.654 119.549 120.200 0.005 0.000 2.206 322 E HA -0.027 4.323 4.350 -0.000 0.000 0.195 322 E C 1.630 178.238 176.600 0.014 0.000 0.935 322 E CA 0.210 56.613 56.400 0.005 0.000 0.875 322 E CB -0.043 29.666 29.700 0.015 0.000 0.841 322 E HN 0.196 nan 8.360 nan 0.000 0.477 323 D N 0.859 121.289 120.400 0.051 0.000 2.110 323 D HA -0.110 4.530 4.640 -0.000 0.000 0.202 323 D C 2.101 178.446 176.300 0.075 0.000 0.975 323 D CA 0.856 54.916 54.000 0.100 0.000 0.839 323 D CB -0.142 40.767 40.800 0.182 0.000 0.996 323 D HN -0.013 nan 8.370 nan 0.000 0.464 324 V N 0.862 120.809 119.914 0.055 0.000 2.427 324 V HA -0.147 3.973 4.120 -0.000 0.000 0.248 324 V C 2.078 178.088 176.094 -0.139 0.000 1.051 324 V CA 1.950 64.243 62.300 -0.011 0.000 1.048 324 V CB -0.295 31.543 31.823 0.024 0.000 0.666 324 V HN 0.106 nan 8.190 nan 0.000 0.456 325 T N -0.578 113.916 114.554 -0.101 0.000 3.148 325 T HA 0.005 4.355 4.350 -0.000 0.000 0.253 325 T C 1.578 176.190 174.700 -0.147 0.000 1.134 325 T CA 0.768 62.794 62.100 -0.124 0.000 1.051 325 T CB -0.238 68.583 68.868 -0.079 0.000 0.959 325 T HN 0.642 nan 8.240 nan 0.000 0.525 326 E N 0.427 120.525 120.200 -0.169 0.000 2.150 326 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 326 E C 1.912 178.358 176.600 -0.257 0.000 0.985 326 E CA 0.585 56.889 56.400 -0.160 0.000 0.814 326 E CB -0.061 29.584 29.700 -0.091 0.000 0.752 326 E HN 0.304 nan 8.360 nan 0.000 0.466 327 L N 1.226 122.172 121.223 -0.461 0.000 2.261 327 L HA -0.172 4.168 4.340 -0.000 0.000 0.216 327 L C 1.880 178.628 176.870 -0.204 0.000 1.114 327 L CA 1.221 55.797 54.840 -0.439 0.000 0.777 327 L CB -0.404 41.313 42.059 -0.571 0.000 0.910 327 L HN 0.176 nan 8.230 nan 0.000 0.440 328 L N -0.785 120.326 121.223 -0.187 0.000 2.012 328 L HA -0.192 4.147 4.340 -0.000 0.000 0.210 328 L C 1.311 178.164 176.870 -0.028 0.000 1.073 328 L CA 1.302 56.073 54.840 -0.115 0.000 0.748 328 L CB -0.432 41.565 42.059 -0.104 0.000 0.891 328 L HN 0.210 nan 8.230 nan 0.000 0.431 329 E N -0.538 119.639 120.200 -0.038 0.000 2.320 329 E HA 0.178 4.528 4.350 -0.000 0.000 0.234 329 E C 0.646 177.252 176.600 0.010 0.000 1.290 329 E CA -0.012 56.384 56.400 -0.006 0.000 1.545 329 E CB 0.242 29.933 29.700 -0.014 0.000 1.379 329 E HN 0.451 nan 8.360 nan 0.000 0.437 330 I N -1.974 118.619 120.570 0.038 0.000 4.147 330 I HA -0.058 4.112 4.170 -0.000 0.000 0.278 330 I C 1.070 177.271 176.117 0.140 0.000 1.133 330 I CA -0.177 61.163 61.300 0.066 0.000 1.317 330 I CB -0.034 37.986 38.000 0.033 0.000 1.688 330 I HN 0.103 nan 8.210 nan 0.000 0.432 331 Y N 2.447 122.728 120.300 -0.032 0.000 2.256 331 Y HA -0.165 4.385 4.550 -0.000 0.000 0.288 331 Y C 2.265 178.182 175.900 0.029 0.000 1.155 331 Y CA 1.756 59.858 58.100 0.004 0.000 1.203 331 Y CB -0.140 38.302 38.460 -0.031 0.000 0.980 331 Y HN 0.216 nan 8.280 nan 0.000 0.530 332 Q N -0.553 119.343 119.800 0.160 0.000 2.365 332 Q HA -0.058 4.281 4.340 -0.000 0.000 0.203 332 Q C 1.917 177.949 176.000 0.053 0.000 0.929 332 Q CA 0.195 56.047 55.803 0.082 0.000 0.948 332 Q CB 0.265 29.032 28.738 0.048 0.000 1.043 332 Q HN 0.389 nan 8.270 nan 0.000 0.505 333 K N -0.087 120.354 120.400 0.069 0.000 2.190 333 K HA -0.064 4.256 4.320 -0.000 0.000 0.202 333 K C 0.465 177.101 176.600 0.060 0.000 1.045 333 K CA 0.259 56.576 56.287 0.051 0.000 0.976 333 K CB 0.213 32.745 32.500 0.054 0.000 0.849 333 K HN 0.085 nan 8.250 nan 0.000 0.468 334 H N 0.916 119.973 119.070 -0.022 0.000 3.195 334 H HA 0.282 4.838 4.556 -0.000 0.000 0.241 334 H C -1.383 173.916 175.328 -0.048 0.000 1.823 334 H CA -0.024 55.996 56.048 -0.047 0.000 1.466 334 H CB -0.167 29.546 29.762 -0.082 0.000 1.819 334 H HN 0.252 nan 8.280 nan 0.000 0.575 335 A N 3.924 126.654 122.820 -0.150 0.000 2.508 335 A HA 0.712 5.032 4.320 -0.000 0.000 0.336 335 A C -0.379 177.101 177.584 -0.174 0.000 1.360 335 A CA -0.081 51.874 52.037 -0.137 0.000 0.841 335 A CB -0.138 18.830 19.000 -0.053 0.000 1.136 335 A HN 0.695 nan 8.150 nan 0.000 0.489 336 A N 2.665 125.337 122.820 -0.247 0.000 2.354 336 A HA 0.985 5.305 4.320 -0.000 0.000 0.321 336 A C -0.150 177.357 177.584 -0.128 0.000 1.125 336 A CA -0.466 51.457 52.037 -0.190 0.000 0.799 336 A CB 1.339 20.191 19.000 -0.247 0.000 1.293 336 A HN 1.088 nan 8.150 nan 0.000 0.452 337 K N 0.000 120.347 120.400 -0.088 0.000 2.780 337 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 337 K CA 0.000 56.251 56.287 -0.060 0.000 0.838 337 K CB 0.000 32.471 32.500 -0.048 0.000 1.064 337 K HN 0.000 nan 8.250 nan 0.000 0.543