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 1tcc_1_B DATA FIRST_RESID 1 DATA SEQUENCE LPSGSDPAFS QPKSVLDAGL TcQGASPSSV SKPILLVPGT GTTGPQSFDS DATA SEQUENCE NWIPLSTQLG YTPcWISPPP FMLNDTQVNT EYMVNAITAL YAGSGNNKLP DATA SEQUENCE VLTWSQGGLV AQWGLTFFPS IRSKVDRLMA FAPDYKGTVL AGPLDALAVS DATA SEQUENCE APSVWQQTTG SALTTALRNA GGLTQIVPTT NLYSATDEIV QPQVSNSPLD DATA SEQUENCE SSYLFNGKNV QAQAVcGPLF VIDHAGSLTS QFSYVVGRSA LRSTTGQARS DATA SEQUENCE ADYGITDcNP LPANDLTPEQ KVAAAALLAP AAAAIVAGPK QNcEPDLMPY DATA SEQUENCE ARPFAVGKRT cSGIVTP 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.771 176.870 -0.164 0.000 1.165 1 L CA 0.000 54.724 54.840 -0.194 0.000 0.813 1 L CB 0.000 41.954 42.059 -0.176 0.000 0.961 2 P HA 0.363 nan 4.420 nan 0.000 0.263 2 P C -1.030 176.197 177.300 -0.121 0.000 1.175 2 P CA 0.125 63.139 63.100 -0.143 0.000 0.761 2 P CB 0.589 32.139 31.700 -0.249 0.000 0.794 3 S N 0.717 116.377 115.700 -0.067 0.000 2.740 3 S HA 0.885 5.251 4.470 -0.173 0.000 0.300 3 S C 0.211 174.776 174.600 -0.059 0.000 1.147 3 S CA -0.143 58.017 58.200 -0.066 0.000 0.871 3 S CB 1.781 64.951 63.200 -0.050 0.000 1.173 3 S HN 0.895 nan 8.310 nan 0.000 0.510 4 G N 0.720 109.485 108.800 -0.058 0.000 2.466 4 G HA2 -0.030 3.827 3.960 -0.173 0.000 0.218 4 G HA3 -0.030 3.827 3.960 -0.173 0.000 0.218 4 G C -0.278 174.577 174.900 -0.075 0.000 1.237 4 G CA -0.305 44.761 45.100 -0.057 0.000 0.954 4 G HN 1.351 nan 8.290 nan 0.000 0.580 5 S N 0.947 116.599 115.700 -0.081 0.000 2.601 5 S HA 0.518 4.884 4.470 -0.173 0.000 0.271 5 S C -0.130 174.372 174.600 -0.163 0.000 1.305 5 S CA -0.266 57.873 58.200 -0.101 0.000 1.022 5 S CB 1.138 64.286 63.200 -0.087 0.000 0.940 5 S HN 0.608 nan 8.310 nan 0.000 0.525 6 D N 2.344 122.634 120.400 -0.184 0.000 2.345 6 D HA 0.358 4.894 4.640 -0.173 0.000 0.247 6 D C -2.126 173.944 176.300 -0.384 0.000 1.108 6 D CA -0.996 52.818 54.000 -0.310 0.000 0.894 6 D CB 0.182 40.896 40.800 -0.144 0.000 1.203 6 D HN 0.184 nan 8.370 nan 0.000 0.430 7 P HA 0.252 nan 4.420 nan 0.000 0.272 7 P C -1.000 176.151 177.300 -0.248 0.000 1.223 7 P CA -0.411 62.434 63.100 -0.424 0.000 0.784 7 P CB 0.651 31.923 31.700 -0.713 0.000 0.923 8 A N 2.191 124.954 122.820 -0.095 0.000 2.407 8 A HA 0.360 4.576 4.320 -0.173 0.000 0.248 8 A C -0.314 177.330 177.584 0.100 0.000 1.082 8 A CA -0.137 51.854 52.037 -0.076 0.000 0.785 8 A CB -0.470 18.524 19.000 -0.009 0.000 1.020 8 A HN 0.339 nan 8.150 nan 0.000 0.489 9 F N 1.186 121.218 119.950 0.136 0.000 2.429 9 F HA 0.232 4.654 4.527 -0.174 0.000 0.348 9 F C 1.852 177.705 175.800 0.089 0.000 1.109 9 F CA -0.001 58.075 58.000 0.127 0.000 1.232 9 F CB 1.117 40.150 39.000 0.056 0.000 1.157 9 F HN 0.638 nan 8.300 nan 0.000 0.564 10 S N 0.280 116.159 115.700 0.299 0.000 2.501 10 S HA 0.094 4.460 4.470 -0.173 0.000 0.220 10 S C 0.390 175.054 174.600 0.107 0.000 0.997 10 S CA -0.116 58.185 58.200 0.170 0.000 0.919 10 S CB -0.070 63.218 63.200 0.147 0.000 0.778 10 S HN 0.566 nan 8.310 nan 0.000 0.523 11 Q N 1.908 121.754 119.800 0.077 0.000 2.266 11 Q HA 0.541 4.777 4.340 -0.173 0.000 0.261 11 Q C -2.938 173.058 176.000 -0.007 0.000 0.985 11 Q CA -2.571 53.223 55.803 -0.015 0.000 0.873 11 Q CB 0.703 29.351 28.738 -0.150 0.000 1.306 11 Q HN 0.133 nan 8.270 nan 0.000 0.447 12 P HA 0.022 nan 4.420 nan 0.000 0.268 12 P C 0.618 177.896 177.300 -0.035 0.000 1.204 12 P CA 0.038 63.141 63.100 0.006 0.000 0.768 12 P CB 0.776 32.478 31.700 0.002 0.000 0.842 13 K N 2.243 122.652 120.400 0.015 0.000 2.152 13 K HA -0.170 4.046 4.320 -0.173 0.000 0.206 13 K C 1.766 178.340 176.600 -0.044 0.000 1.048 13 K CA 2.042 58.325 56.287 -0.007 0.000 0.933 13 K CB -0.226 32.318 32.500 0.073 0.000 0.721 13 K HN 0.563 nan 8.250 nan 0.000 0.447 14 S N -0.151 115.537 115.700 -0.020 0.000 2.368 14 S HA -0.109 4.257 4.470 -0.173 0.000 0.225 14 S C 2.012 176.595 174.600 -0.028 0.000 1.030 14 S CA 1.346 59.536 58.200 -0.015 0.000 0.999 14 S CB -0.526 62.673 63.200 -0.000 0.000 0.844 14 S HN 0.110 nan 8.310 nan 0.000 0.459 15 V N 2.109 121.996 119.914 -0.046 0.000 2.427 15 V HA -0.038 3.979 4.120 -0.173 0.000 0.248 15 V C 2.516 178.557 176.094 -0.088 0.000 1.051 15 V CA 1.513 63.789 62.300 -0.039 0.000 1.048 15 V CB -0.807 30.993 31.823 -0.039 0.000 0.666 15 V HN 0.479 nan 8.190 nan 0.000 0.456 16 L N -0.463 120.601 121.223 -0.265 0.000 2.141 16 L HA -0.134 4.102 4.340 -0.173 0.000 0.209 16 L C 2.301 179.092 176.870 -0.131 0.000 1.094 16 L CA 1.313 55.860 54.840 -0.488 0.000 0.763 16 L CB -0.680 41.001 42.059 -0.631 0.000 0.908 16 L HN 0.354 nan 8.230 nan 0.000 0.437 17 D N 0.537 120.894 120.400 -0.071 0.000 2.144 17 D HA -0.121 4.415 4.640 -0.173 0.000 0.200 17 D C 2.204 178.515 176.300 0.020 0.000 0.978 17 D CA 1.408 55.397 54.000 -0.018 0.000 0.833 17 D CB 0.150 40.940 40.800 -0.017 0.000 0.961 17 D HN 0.286 nan 8.370 nan 0.000 0.470 18 A N 0.759 123.603 122.820 0.040 0.000 2.125 18 A HA -0.020 4.196 4.320 -0.173 0.000 0.219 18 A C 2.199 179.829 177.584 0.078 0.000 1.156 18 A CA 1.675 53.742 52.037 0.050 0.000 0.671 18 A CB -0.607 18.425 19.000 0.052 0.000 0.794 18 A HN 0.287 nan 8.150 nan 0.000 0.459 19 G N -1.505 107.398 108.800 0.172 0.000 2.880 19 G HA2 0.355 4.211 3.960 -0.173 0.000 0.209 19 G HA3 0.355 4.211 3.960 -0.173 0.000 0.209 19 G C 0.312 175.252 174.900 0.066 0.000 1.157 19 G CA 0.165 45.353 45.100 0.147 0.000 0.779 19 G HN 0.413 nan 8.290 nan 0.000 0.539 20 L N 1.269 122.507 121.223 0.024 0.000 2.322 20 L HA 0.768 5.004 4.340 -0.173 0.000 0.279 20 L C -0.753 175.994 176.870 -0.204 0.000 1.036 20 L CA -0.162 54.632 54.840 -0.077 0.000 0.807 20 L CB 2.163 44.191 42.059 -0.052 0.000 1.226 20 L HN -0.110 nan 8.230 nan 0.000 0.433 21 T N 3.180 117.462 114.554 -0.452 0.000 3.041 21 T HA 0.479 4.725 4.350 -0.173 0.000 0.321 21 T C -1.351 172.772 174.700 -0.963 0.000 1.184 21 T CA -0.424 61.279 62.100 -0.662 0.000 1.050 21 T CB 1.049 69.457 68.868 -0.766 0.000 1.159 21 T HN 0.652 nan 8.240 nan 0.000 0.469 22 c N 2.120 120.348 118.600 -0.621 0.000 2.498 22 c HA 0.503 4.969 4.570 -0.173 0.000 0.316 22 c C 0.389 174.293 174.090 -0.310 0.000 1.209 22 c CA -0.873 55.174 56.329 -0.469 0.000 1.518 22 c CB 1.450 43.833 42.510 -0.211 0.000 2.147 22 c HN 0.967 nan 8.230 nan 0.000 0.483 23 Q N 1.261 120.981 119.800 -0.133 0.000 2.244 23 Q HA 0.336 4.572 4.340 -0.173 0.000 0.276 23 Q C 1.201 177.234 176.000 0.055 0.000 1.122 23 Q CA 1.285 57.147 55.803 0.098 0.000 0.920 23 Q CB 0.127 29.029 28.738 0.272 0.000 1.186 23 Q HN 1.192 nan 8.270 nan 0.000 0.393 24 G N 2.740 111.567 108.800 0.045 0.000 2.321 24 G HA2 -0.180 3.676 3.960 -0.173 0.000 0.287 24 G HA3 -0.180 3.676 3.960 -0.173 0.000 0.287 24 G C -0.177 174.728 174.900 0.010 0.000 1.018 24 G CA 0.403 45.522 45.100 0.032 0.000 0.855 24 G HN 0.944 nan 8.290 nan 0.000 0.507 25 A N -1.575 121.235 122.820 -0.017 0.000 2.604 25 A HA 0.876 5.092 4.320 -0.173 0.000 0.295 25 A C -0.142 177.414 177.584 -0.047 0.000 1.067 25 A CA 0.546 52.570 52.037 -0.023 0.000 0.683 25 A CB 1.172 20.163 19.000 -0.013 0.000 1.281 25 A HN 1.667 nan 8.150 nan 0.000 0.407 26 S N 0.883 116.562 115.700 -0.035 0.000 2.508 26 S HA 0.572 4.938 4.470 -0.173 0.000 0.284 26 S C -1.811 172.765 174.600 -0.041 0.000 1.192 26 S CA -1.510 56.666 58.200 -0.040 0.000 1.070 26 S CB 0.891 64.076 63.200 -0.025 0.000 1.004 26 S HN 0.362 nan 8.310 nan 0.000 0.493 27 P HA -0.090 nan 4.420 nan 0.000 0.221 27 P C 1.301 178.590 177.300 -0.019 0.000 1.145 27 P CA 1.022 64.098 63.100 -0.039 0.000 0.795 27 P CB -0.019 31.655 31.700 -0.045 0.000 0.775 28 S N -2.885 112.806 115.700 -0.016 0.000 2.489 28 S HA 0.049 4.415 4.470 -0.173 0.000 0.228 28 S C 1.101 175.694 174.600 -0.012 0.000 0.995 28 S CA 0.425 58.620 58.200 -0.008 0.000 0.934 28 S CB -0.462 62.734 63.200 -0.006 0.000 0.771 28 S HN 0.044 nan 8.310 nan 0.000 0.522 29 S N 0.299 115.991 115.700 -0.015 0.000 2.413 29 S HA 0.501 4.867 4.470 -0.173 0.000 0.170 29 S C -1.174 173.418 174.600 -0.013 0.000 1.294 29 S CA -0.549 57.642 58.200 -0.014 0.000 1.201 29 S CB 0.841 64.034 63.200 -0.012 0.000 1.328 29 S HN 0.360 nan 8.310 nan 0.000 0.418 30 V N 3.368 123.274 119.914 -0.013 0.000 2.540 30 V HA 0.758 4.774 4.120 -0.173 0.000 0.302 30 V C -0.150 175.945 176.094 0.002 0.000 1.035 30 V CA -0.351 61.946 62.300 -0.005 0.000 0.873 30 V CB 2.023 33.842 31.823 -0.007 0.000 0.992 30 V HN 0.678 nan 8.190 nan 0.000 0.428 31 S N 4.936 120.642 115.700 0.010 0.000 2.475 31 S HA 0.449 4.815 4.470 -0.173 0.000 0.281 31 S C 0.125 174.746 174.600 0.035 0.000 1.198 31 S CA -0.319 57.888 58.200 0.011 0.000 1.063 31 S CB 0.348 63.550 63.200 0.004 0.000 0.972 31 S HN 0.948 nan 8.310 nan 0.000 0.486 32 K N 2.923 123.344 120.400 0.035 0.000 3.490 32 K HA -0.109 4.107 4.320 -0.173 0.000 0.273 32 K C -2.520 174.193 176.600 0.189 0.000 0.916 32 K CA 0.534 56.868 56.287 0.078 0.000 0.718 32 K CB -0.866 31.629 32.500 -0.010 0.000 1.477 32 K HN 0.433 nan 8.250 nan 0.000 0.452 33 P HA 0.291 nan 4.420 nan 0.000 0.276 33 P C -0.449 176.940 177.300 0.147 0.000 1.261 33 P CA -0.439 62.746 63.100 0.142 0.000 0.800 33 P CB 0.994 32.735 31.700 0.068 0.000 1.066 34 I N 0.601 121.208 120.570 0.062 0.000 2.644 34 I HA 0.275 4.341 4.170 -0.173 0.000 0.291 34 I C -1.484 174.611 176.117 -0.035 0.000 1.180 34 I CA -1.337 59.923 61.300 -0.066 0.000 1.040 34 I CB 1.885 39.710 38.000 -0.292 0.000 1.255 34 I HN 0.097 nan 8.210 nan 0.000 0.422 35 L N 8.251 129.447 121.223 -0.045 0.000 2.276 35 L HA 0.546 4.782 4.340 -0.173 0.000 0.286 35 L C -1.383 175.450 176.870 -0.062 0.000 1.061 35 L CA 0.017 54.847 54.840 -0.016 0.000 0.807 35 L CB 1.113 43.174 42.059 0.004 0.000 1.177 35 L HN 0.486 nan 8.230 nan 0.000 0.429 36 L N 6.275 127.478 121.223 -0.034 0.000 2.298 36 L HA 0.517 4.753 4.340 -0.173 0.000 0.284 36 L C -0.798 176.101 176.870 0.048 0.000 1.013 36 L CA -0.815 53.891 54.840 -0.224 0.000 0.824 36 L CB 1.669 43.407 42.059 -0.536 0.000 1.221 36 L HN 0.282 nan 8.230 nan 0.000 0.418 37 V N 5.159 125.146 119.914 0.122 0.000 2.347 37 V HA 0.334 4.350 4.120 -0.173 0.000 0.280 37 V C -1.720 174.684 176.094 0.518 0.000 1.021 37 V CA -1.561 60.904 62.300 0.275 0.000 0.847 37 V CB 1.156 33.081 31.823 0.170 0.000 0.990 37 V HN 0.579 nan 8.190 nan 0.000 0.444 38 P HA 0.192 nan 4.420 nan 0.000 0.280 38 P C 0.190 177.606 177.300 0.192 0.000 1.278 38 P CA 0.158 63.478 63.100 0.367 0.000 0.787 38 P CB 0.947 32.779 31.700 0.220 0.000 1.163 39 G N -1.157 107.692 108.800 0.082 0.000 2.601 39 G HA2 0.432 4.288 3.960 -0.173 0.000 0.317 39 G HA3 0.432 4.288 3.960 -0.173 0.000 0.317 39 G C -0.714 174.117 174.900 -0.115 0.000 1.246 39 G CA -0.472 44.521 45.100 -0.180 0.000 1.012 39 G HN 0.407 nan 8.290 nan 0.000 0.494 40 T N -0.035 114.415 114.554 -0.174 0.000 2.902 40 T HA 0.385 4.631 4.350 -0.173 0.000 0.301 40 T C 1.457 176.133 174.700 -0.040 0.000 1.012 40 T CA 1.388 63.435 62.100 -0.087 0.000 1.151 40 T CB 0.786 69.588 68.868 -0.110 0.000 0.946 40 T HN 1.881 nan 8.240 nan 0.000 0.542 41 G N 2.328 111.146 108.800 0.029 0.000 2.148 41 G HA2 -0.215 3.642 3.960 -0.173 0.000 0.254 41 G HA3 -0.215 3.642 3.960 -0.173 0.000 0.254 41 G C 0.282 175.236 174.900 0.090 0.000 0.981 41 G CA 0.390 45.519 45.100 0.049 0.000 0.670 41 G HN 1.315 nan 8.290 nan 0.000 0.528 42 T N -2.836 111.818 114.554 0.166 0.000 2.841 42 T HA 0.826 5.072 4.350 -0.173 0.000 0.296 42 T C 0.012 174.854 174.700 0.237 0.000 1.166 42 T CA 0.544 62.770 62.100 0.209 0.000 1.007 42 T CB 2.252 71.186 68.868 0.111 0.000 1.253 42 T HN 1.322 nan 8.240 nan 0.000 0.511 43 T N -2.011 112.670 114.554 0.211 0.000 2.937 43 T HA 0.640 4.886 4.350 -0.173 0.000 0.283 43 T C 1.716 176.463 174.700 0.078 0.000 1.012 43 T CA -0.176 61.995 62.100 0.119 0.000 0.997 43 T CB 0.897 69.829 68.868 0.107 0.000 1.136 43 T HN 0.982 nan 8.240 nan 0.000 0.551 44 G N 0.961 109.839 108.800 0.130 0.000 2.491 44 G HA2 -0.106 3.750 3.960 -0.173 0.000 0.218 44 G HA3 -0.106 3.750 3.960 -0.173 0.000 0.218 44 G C -0.987 173.767 174.900 -0.244 0.000 1.180 44 G CA 0.973 46.131 45.100 0.096 0.000 0.774 44 G HN 0.634 nan 8.290 nan 0.000 0.562 45 P HA -0.099 nan 4.420 nan 0.000 0.213 45 P C 1.995 179.170 177.300 -0.209 0.000 1.170 45 P CA 1.485 64.350 63.100 -0.391 0.000 0.898 45 P CB -0.144 31.440 31.700 -0.194 0.000 0.787 46 Q N -0.850 118.886 119.800 -0.108 0.000 2.152 46 Q HA -0.157 4.079 4.340 -0.173 0.000 0.206 46 Q C 2.237 178.133 176.000 -0.173 0.000 0.985 46 Q CA 1.650 57.400 55.803 -0.087 0.000 0.863 46 Q CB -0.652 28.089 28.738 0.004 0.000 0.904 46 Q HN 0.235 nan 8.270 nan 0.000 0.422 47 S N -0.667 114.868 115.700 -0.276 0.000 2.406 47 S HA 0.012 4.378 4.470 -0.173 0.000 0.224 47 S C 0.953 175.044 174.600 -0.847 0.000 1.030 47 S CA 0.775 58.607 58.200 -0.614 0.000 0.958 47 S CB 0.159 62.814 63.200 -0.908 0.000 0.811 47 S HN 0.325 nan 8.310 nan 0.000 0.489 48 F N 0.787 120.658 119.950 -0.132 0.000 2.746 48 F HA 0.260 4.682 4.527 -0.175 0.000 0.320 48 F C 1.157 176.847 175.800 -0.183 0.000 1.097 48 F CA -0.573 57.351 58.000 -0.126 0.000 1.195 48 F CB 0.047 39.028 39.000 -0.033 0.000 1.056 48 F HN 0.073 nan 8.300 nan 0.000 0.562 49 D N -0.106 120.228 120.400 -0.109 0.000 2.378 49 D HA -0.095 4.441 4.640 -0.173 0.000 0.227 49 D C 1.358 177.594 176.300 -0.106 0.000 1.012 49 D CA 1.101 55.021 54.000 -0.134 0.000 0.905 49 D CB -0.487 40.209 40.800 -0.173 0.000 0.895 49 D HN 0.241 nan 8.370 nan 0.000 0.532 50 S N -1.673 113.957 115.700 -0.118 0.000 2.578 50 S HA 0.220 4.586 4.470 -0.173 0.000 0.231 50 S C 0.575 175.073 174.600 -0.170 0.000 0.994 50 S CA -0.044 58.074 58.200 -0.137 0.000 0.956 50 S CB -0.480 62.631 63.200 -0.149 0.000 0.870 50 S HN 0.473 nan 8.310 nan 0.000 0.494 51 N N -0.579 118.033 118.700 -0.148 0.000 2.930 51 N HA 0.218 4.854 4.740 -0.173 0.000 0.304 51 N C 0.599 175.948 175.510 -0.268 0.000 1.223 51 N CA -0.497 52.399 53.050 -0.257 0.000 1.498 51 N CB -0.589 37.731 38.487 -0.279 0.000 0.848 51 N HN 0.196 nan 8.380 nan 0.000 1.273 52 W N 0.994 122.318 121.300 0.039 0.000 2.595 52 W HA 0.431 4.988 4.660 -0.172 0.000 0.257 52 W C 1.556 178.079 176.519 0.007 0.000 1.267 52 W CA 0.015 57.376 57.345 0.027 0.000 1.300 52 W CB -0.054 29.402 29.460 -0.006 0.000 1.120 52 W HN 0.177 nan 8.180 nan 0.000 0.618 53 I N 1.557 122.227 120.570 0.168 0.000 2.162 53 I HA -0.204 3.862 4.170 -0.173 0.000 0.238 53 I C -0.159 176.015 176.117 0.095 0.000 1.076 53 I CA 1.109 62.476 61.300 0.111 0.000 1.353 53 I CB -1.672 36.318 38.000 -0.017 0.000 1.063 53 I HN -0.201 nan 8.210 nan 0.000 0.408 54 P HA -0.122 nan 4.420 nan 0.000 0.219 54 P C 1.982 179.275 177.300 -0.012 0.000 1.150 54 P CA 1.471 64.568 63.100 -0.005 0.000 0.814 54 P CB 0.025 31.688 31.700 -0.062 0.000 0.787 55 L N 0.474 121.654 121.223 -0.072 0.000 2.056 55 L HA -0.133 4.103 4.340 -0.173 0.000 0.207 55 L C 2.892 179.861 176.870 0.165 0.000 1.078 55 L CA 2.108 56.896 54.840 -0.087 0.000 0.749 55 L CB -1.104 40.686 42.059 -0.449 0.000 0.901 55 L HN 0.104 nan 8.230 nan 0.000 0.433 56 S N -1.821 114.045 115.700 0.277 0.000 2.402 56 S HA -0.152 4.214 4.470 -0.173 0.000 0.229 56 S C 1.921 176.726 174.600 0.341 0.000 1.021 56 S CA 1.409 59.835 58.200 0.376 0.000 0.974 56 S CB -0.693 62.685 63.200 0.297 0.000 0.800 56 S HN 0.322 nan 8.310 nan 0.000 0.484 57 T N 2.751 117.440 114.554 0.225 0.000 2.746 57 T HA -0.129 4.117 4.350 -0.173 0.000 0.267 57 T C 1.967 176.750 174.700 0.138 0.000 1.039 57 T CA 1.772 63.975 62.100 0.173 0.000 1.142 57 T CB -0.451 68.489 68.868 0.121 0.000 0.866 57 T HN 0.567 nan 8.240 nan 0.000 0.444 58 Q N 0.325 120.197 119.800 0.120 0.000 2.170 58 Q HA 0.067 4.303 4.340 -0.173 0.000 0.203 58 Q C 2.072 178.148 176.000 0.126 0.000 0.976 58 Q CA 0.895 56.754 55.803 0.093 0.000 0.858 58 Q CB -0.304 28.470 28.738 0.060 0.000 0.907 58 Q HN 0.472 nan 8.270 nan 0.000 0.433 59 L N -0.693 120.655 121.223 0.208 0.000 2.599 59 L HA 0.107 4.343 4.340 -0.173 0.000 0.230 59 L C 0.794 177.698 176.870 0.057 0.000 1.141 59 L CA 0.338 55.311 54.840 0.221 0.000 0.877 59 L CB 0.032 42.337 42.059 0.410 0.000 1.009 59 L HN 0.358 nan 8.230 nan 0.000 0.447 60 G N -0.800 108.019 108.800 0.032 0.000 2.356 60 G HA2 -0.258 3.598 3.960 -0.173 0.000 0.233 60 G HA3 -0.258 3.598 3.960 -0.173 0.000 0.233 60 G C -0.546 174.176 174.900 -0.298 0.000 1.105 60 G CA -0.587 44.434 45.100 -0.133 0.000 0.861 60 G HN 0.200 nan 8.290 nan 0.000 0.493 61 Y N -1.137 119.207 120.300 0.074 0.000 2.638 61 Y HA 0.712 5.158 4.550 -0.172 0.000 0.339 61 Y C 0.606 176.552 175.900 0.076 0.000 1.084 61 Y CA -0.800 57.343 58.100 0.072 0.000 1.068 61 Y CB 1.848 40.361 38.460 0.089 0.000 1.294 61 Y HN 0.095 nan 8.280 nan 0.000 0.480 62 T N 4.919 119.629 114.554 0.259 0.000 2.853 62 T HA 0.280 4.526 4.350 -0.173 0.000 0.317 62 T C -2.845 171.960 174.700 0.175 0.000 1.059 62 T CA -1.593 60.608 62.100 0.168 0.000 0.954 62 T CB 0.537 69.465 68.868 0.100 0.000 0.994 62 T HN 0.170 nan 8.240 nan 0.000 0.479 63 P HA 0.227 nan 4.420 nan 0.000 0.265 63 P C -0.654 176.801 177.300 0.258 0.000 1.222 63 P CA -0.228 63.044 63.100 0.287 0.000 0.767 63 P CB 0.112 32.048 31.700 0.393 0.000 0.801 64 c N 4.962 123.656 118.600 0.157 0.000 2.561 64 c HA 0.824 5.290 4.570 -0.173 0.000 0.319 64 c C -0.256 173.920 174.090 0.143 0.000 1.198 64 c CA -0.092 56.187 56.329 -0.083 0.000 1.665 64 c CB 0.775 43.228 42.510 -0.095 0.000 2.258 64 c HN 0.847 nan 8.230 nan 0.000 0.493 65 W N 1.591 122.908 121.300 0.029 0.000 3.025 65 W HA 0.818 5.374 4.660 -0.174 0.000 0.343 65 W C -1.398 175.152 176.519 0.052 0.000 1.246 65 W CA -1.256 56.115 57.345 0.044 0.000 1.178 65 W CB 0.100 29.620 29.460 0.099 0.000 1.463 65 W HN 0.742 nan 8.180 nan 0.000 0.578 66 I N -0.150 120.610 120.570 0.317 0.000 2.740 66 I HA 0.844 4.910 4.170 -0.173 0.000 0.303 66 I C -0.493 175.723 176.117 0.164 0.000 1.044 66 I CA -1.163 60.235 61.300 0.163 0.000 1.064 66 I CB 2.469 40.529 38.000 0.099 0.000 1.249 66 I HN 0.411 nan 8.210 nan 0.000 0.433 67 S N 4.058 119.752 115.700 -0.009 0.000 2.204 67 S HA 0.392 4.758 4.470 -0.173 0.000 0.147 67 S C -2.550 171.823 174.600 -0.378 0.000 1.711 67 S CA -0.764 57.382 58.200 -0.089 0.000 1.274 67 S CB 0.387 63.598 63.200 0.019 0.000 1.257 67 S HN 0.536 nan 8.310 nan 0.000 0.404 68 P HA 0.194 nan 4.420 nan 0.000 0.265 68 P C -2.421 174.622 177.300 -0.429 0.000 1.222 68 P CA -0.940 61.637 63.100 -0.872 0.000 0.767 68 P CB -0.113 31.230 31.700 -0.595 0.000 0.801 69 P HA 0.197 nan 4.420 nan 0.000 0.275 69 P C -2.590 174.636 177.300 -0.122 0.000 1.228 69 P CA -1.813 61.136 63.100 -0.252 0.000 0.786 69 P CB 0.119 31.708 31.700 -0.184 0.000 0.927 70 P HA 0.307 nan 4.420 nan 0.000 0.295 70 P C -0.575 176.716 177.300 -0.015 0.000 1.397 70 P CA -0.731 62.285 63.100 -0.140 0.000 0.903 70 P CB 0.013 31.736 31.700 0.038 0.000 1.028 71 F N 2.369 122.298 119.950 -0.034 0.000 3.091 71 F HA -0.243 4.179 4.527 -0.174 0.000 0.288 71 F C 1.277 177.054 175.800 -0.039 0.000 0.907 71 F CA 0.332 58.313 58.000 -0.032 0.000 1.028 71 F CB -1.987 37.001 39.000 -0.022 0.000 1.022 71 F HN 0.319 nan 8.300 nan 0.000 0.665 72 M N -2.357 117.257 119.600 0.022 0.000 2.856 72 M HA -0.301 4.075 4.480 -0.173 0.000 0.189 72 M C 1.020 177.331 176.300 0.019 0.000 0.612 72 M CA 0.927 56.230 55.300 0.004 0.000 0.673 72 M CB -2.009 30.598 32.600 0.011 0.000 2.440 72 M HN 0.537 nan 8.290 nan 0.000 0.437 73 L N -1.539 119.713 121.223 0.048 0.000 2.446 73 L HA 0.013 4.249 4.340 -0.173 0.000 0.219 73 L C 1.252 178.144 176.870 0.037 0.000 1.116 73 L CA 0.336 55.205 54.840 0.048 0.000 0.844 73 L CB -0.163 41.945 42.059 0.081 0.000 0.970 73 L HN 0.310 nan 8.230 nan 0.000 0.457 74 N N -0.091 118.625 118.700 0.026 0.000 2.405 74 N HA 0.011 4.647 4.740 -0.173 0.000 0.269 74 N C -0.294 175.223 175.510 0.012 0.000 1.249 74 N CA -0.419 52.647 53.050 0.026 0.000 0.974 74 N CB 0.336 38.840 38.487 0.028 0.000 1.204 74 N HN -0.116 nan 8.380 nan 0.000 0.565 75 D N -0.326 120.081 120.400 0.011 0.000 2.819 75 D HA -0.095 4.441 4.640 -0.173 0.000 0.236 75 D C 0.491 176.766 176.300 -0.042 0.000 1.181 75 D CA 0.703 54.694 54.000 -0.016 0.000 0.855 75 D CB 0.151 40.949 40.800 -0.003 0.000 1.146 75 D HN 0.386 nan 8.370 nan 0.000 0.540 76 T N 3.653 118.145 114.554 -0.104 0.000 2.822 76 T HA -0.246 4.000 4.350 -0.173 0.000 0.270 76 T C 1.728 176.304 174.700 -0.206 0.000 1.064 76 T CA 1.483 63.486 62.100 -0.162 0.000 1.131 76 T CB -0.011 68.704 68.868 -0.256 0.000 0.858 76 T HN 0.554 nan 8.240 nan 0.000 0.483 77 Q N 0.093 119.767 119.800 -0.211 0.000 2.079 77 Q HA -0.032 4.204 4.340 -0.173 0.000 0.200 77 Q C 2.570 178.650 176.000 0.135 0.000 0.974 77 Q CA 1.074 56.848 55.803 -0.048 0.000 0.840 77 Q CB -0.282 28.490 28.738 0.058 0.000 0.898 77 Q HN 0.382 nan 8.270 nan 0.000 0.430 78 V N 1.817 121.787 119.914 0.095 0.000 2.427 78 V HA -0.219 3.797 4.120 -0.173 0.000 0.248 78 V C 1.696 177.886 176.094 0.160 0.000 1.051 78 V CA 1.517 63.891 62.300 0.124 0.000 1.048 78 V CB -0.594 31.295 31.823 0.111 0.000 0.666 78 V HN 0.369 nan 8.190 nan 0.000 0.456 79 N N 0.485 119.261 118.700 0.126 0.000 2.104 79 N HA -0.158 4.478 4.740 -0.173 0.000 0.190 79 N C 1.901 177.498 175.510 0.145 0.000 1.024 79 N CA 2.040 55.175 53.050 0.140 0.000 0.853 79 N CB -0.750 37.757 38.487 0.033 0.000 1.008 79 N HN 0.454 nan 8.380 nan 0.000 0.424 80 T N 1.524 116.133 114.554 0.093 0.000 2.803 80 T HA -0.105 4.141 4.350 -0.173 0.000 0.269 80 T C 1.640 176.307 174.700 -0.055 0.000 1.052 80 T CA 1.048 63.195 62.100 0.079 0.000 1.136 80 T CB -0.145 68.860 68.868 0.230 0.000 0.864 80 T HN 0.412 nan 8.240 nan 0.000 0.467 81 E N 0.100 120.256 120.200 -0.074 0.000 2.085 81 E HA -0.148 4.098 4.350 -0.173 0.000 0.194 81 E C 1.934 178.245 176.600 -0.482 0.000 0.994 81 E CA 1.217 57.393 56.400 -0.373 0.000 0.801 81 E CB -0.302 29.145 29.700 -0.421 0.000 0.743 81 E HN 0.597 nan 8.360 nan 0.000 0.453 82 Y N 0.555 120.693 120.300 -0.269 0.000 2.128 82 Y HA -0.257 4.189 4.550 -0.174 0.000 0.284 82 Y C 2.511 178.320 175.900 -0.152 0.000 1.154 82 Y CA 1.598 59.577 58.100 -0.203 0.000 1.149 82 Y CB -0.255 38.140 38.460 -0.108 0.000 0.976 82 Y HN 0.078 nan 8.280 nan 0.000 0.505 83 M N -0.665 118.968 119.600 0.054 0.000 2.086 83 M HA -0.214 4.162 4.480 -0.173 0.000 0.261 83 M C 1.985 178.268 176.300 -0.028 0.000 1.067 83 M CA 1.714 57.029 55.300 0.025 0.000 1.116 83 M CB -0.366 32.257 32.600 0.038 0.000 1.348 83 M HN 0.143 nan 8.290 nan 0.000 0.407 84 V N 1.349 121.201 119.914 -0.104 0.000 2.255 84 V HA -0.324 3.692 4.120 -0.173 0.000 0.247 84 V C 2.094 178.202 176.094 0.022 0.000 1.051 84 V CA 2.436 64.691 62.300 -0.075 0.000 1.018 84 V CB -1.342 30.369 31.823 -0.187 0.000 0.641 84 V HN 0.631 nan 8.190 nan 0.000 0.445 85 N N 0.261 118.923 118.700 -0.064 0.000 2.223 85 N HA -0.135 4.501 4.740 -0.173 0.000 0.185 85 N C 1.634 177.144 175.510 -0.000 0.000 1.016 85 N CA 1.482 54.516 53.050 -0.026 0.000 0.863 85 N CB -0.251 38.084 38.487 -0.253 0.000 0.983 85 N HN 0.453 nan 8.380 nan 0.000 0.429 86 A N 0.299 123.112 122.820 -0.011 0.000 1.897 86 A HA 0.015 4.231 4.320 -0.173 0.000 0.215 86 A C 2.223 179.826 177.584 0.032 0.000 1.181 86 A CA 0.862 52.907 52.037 0.012 0.000 0.620 86 A CB -0.578 18.435 19.000 0.021 0.000 0.821 86 A HN 0.374 nan 8.150 nan 0.000 0.443 87 I N -0.375 120.216 120.570 0.036 0.000 2.252 87 I HA -0.207 3.859 4.170 -0.173 0.000 0.245 87 I C 2.524 178.693 176.117 0.085 0.000 1.102 87 I CA 1.669 63.001 61.300 0.053 0.000 1.385 87 I CB -0.673 37.345 38.000 0.029 0.000 1.064 87 I HN 0.247 nan 8.210 nan 0.000 0.414 88 T N 0.907 115.508 114.554 0.078 0.000 2.708 88 T HA -0.158 4.088 4.350 -0.173 0.000 0.266 88 T C 2.073 176.850 174.700 0.129 0.000 1.037 88 T CA 1.571 63.732 62.100 0.102 0.000 1.146 88 T CB -0.305 68.626 68.868 0.105 0.000 0.865 88 T HN 0.476 nan 8.240 nan 0.000 0.435 89 A N 0.994 123.867 122.820 0.089 0.000 1.930 89 A HA 0.072 4.288 4.320 -0.173 0.000 0.217 89 A C 2.272 179.896 177.584 0.066 0.000 1.175 89 A CA 1.098 53.175 52.037 0.067 0.000 0.627 89 A CB -0.729 18.291 19.000 0.034 0.000 0.815 89 A HN 0.479 nan 8.150 nan 0.000 0.443 90 L N -2.266 119.001 121.223 0.074 0.000 2.240 90 L HA -0.099 4.137 4.340 -0.173 0.000 0.211 90 L C 2.504 179.433 176.870 0.100 0.000 1.106 90 L CA 1.139 56.018 54.840 0.065 0.000 0.793 90 L CB -0.508 41.583 42.059 0.054 0.000 0.927 90 L HN 0.588 nan 8.230 nan 0.000 0.446 91 Y N 0.979 121.288 120.300 0.014 0.000 2.133 91 Y HA -0.240 4.206 4.550 -0.173 0.000 0.287 91 Y C 2.526 178.435 175.900 0.015 0.000 1.134 91 Y CA 1.456 59.566 58.100 0.017 0.000 1.133 91 Y CB -0.264 38.208 38.460 0.020 0.000 0.987 91 Y HN 0.066 nan 8.280 nan 0.000 0.502 92 A N 0.116 122.988 122.820 0.088 0.000 1.873 92 A HA -0.072 4.144 4.320 -0.173 0.000 0.215 92 A C 2.440 179.994 177.584 -0.050 0.000 1.186 92 A CA 1.636 53.668 52.037 -0.009 0.000 0.616 92 A CB -1.735 17.312 19.000 0.079 0.000 0.823 92 A HN 0.598 nan 8.150 nan 0.000 0.442 93 G N -0.295 108.498 108.800 -0.011 0.000 2.470 93 G HA2 -0.101 3.755 3.960 -0.173 0.000 0.220 93 G HA3 -0.101 3.755 3.960 -0.173 0.000 0.220 93 G C 1.486 176.363 174.900 -0.038 0.000 1.121 93 G CA 1.497 46.586 45.100 -0.019 0.000 0.766 93 G HN 0.940 nan 8.290 nan 0.000 0.553 94 S N -0.976 114.687 115.700 -0.062 0.000 2.582 94 S HA 0.444 4.811 4.470 -0.173 0.000 0.234 94 S C 1.240 175.773 174.600 -0.112 0.000 0.961 94 S CA 0.593 58.754 58.200 -0.066 0.000 0.953 94 S CB 0.125 63.300 63.200 -0.041 0.000 0.800 94 S HN 1.454 nan 8.310 nan 0.000 0.471 95 G N 2.420 111.138 108.800 -0.137 0.000 2.303 95 G HA2 -0.240 3.616 3.960 -0.173 0.000 0.260 95 G HA3 -0.240 3.616 3.960 -0.173 0.000 0.260 95 G C 0.036 174.775 174.900 -0.268 0.000 1.106 95 G CA -0.368 44.642 45.100 -0.151 0.000 0.900 95 G HN 0.495 nan 8.290 nan 0.000 0.495 96 N N -0.795 117.628 118.700 -0.463 0.000 2.714 96 N HA -0.174 4.462 4.740 -0.173 0.000 0.252 96 N C -0.234 174.700 175.510 -0.959 0.000 1.014 96 N CA 1.641 54.109 53.050 -0.970 0.000 0.735 96 N CB -0.777 37.457 38.487 -0.422 0.000 0.924 96 N HN 0.760 nan 8.380 nan 0.000 0.540 97 N N 0.929 119.205 118.700 -0.708 0.000 2.321 97 N HA 0.211 4.847 4.740 -0.173 0.000 0.299 97 N C 0.118 175.632 175.510 0.007 0.000 1.048 97 N CA -0.476 52.429 53.050 -0.242 0.000 0.836 97 N CB 1.585 40.006 38.487 -0.110 0.000 1.269 97 N HN 0.055 nan 8.380 nan 0.000 0.486 98 K N 1.346 121.871 120.400 0.209 0.000 2.485 98 K HA 0.129 4.345 4.320 -0.173 0.000 0.277 98 K C -0.018 176.679 176.600 0.161 0.000 0.990 98 K CA 0.251 56.694 56.287 0.260 0.000 0.994 98 K CB 0.397 32.998 32.500 0.168 0.000 0.906 98 K HN 0.460 nan 8.250 nan 0.000 0.488 99 L N 0.768 122.079 121.223 0.148 0.000 2.381 99 L HA 0.682 4.918 4.340 -0.173 0.000 0.268 99 L C -2.688 174.212 176.870 0.050 0.000 0.997 99 L CA -2.573 52.328 54.840 0.101 0.000 0.818 99 L CB 2.037 44.154 42.059 0.097 0.000 1.310 99 L HN 0.396 nan 8.230 nan 0.000 0.416 100 P HA 0.250 nan 4.420 nan 0.000 0.277 100 P C -1.028 176.219 177.300 -0.089 0.000 1.240 100 P CA -0.361 62.707 63.100 -0.053 0.000 0.798 100 P CB 2.098 33.734 31.700 -0.106 0.000 0.979 101 V N 3.626 123.483 119.914 -0.094 0.000 2.487 101 V HA 0.368 4.384 4.120 -0.173 0.000 0.298 101 V C 0.151 176.160 176.094 -0.142 0.000 1.028 101 V CA -0.655 61.589 62.300 -0.093 0.000 0.860 101 V CB 1.577 33.378 31.823 -0.038 0.000 0.991 101 V HN 0.452 nan 8.190 nan 0.000 0.427 102 L N 5.585 126.696 121.223 -0.185 0.000 2.341 102 L HA 0.894 5.130 4.340 -0.173 0.000 0.278 102 L C 0.204 176.996 176.870 -0.130 0.000 1.005 102 L CA 0.268 54.965 54.840 -0.239 0.000 0.818 102 L CB 2.067 43.891 42.059 -0.392 0.000 1.259 102 L HN 0.930 nan 8.230 nan 0.000 0.418 103 T N 0.282 114.846 114.554 0.017 0.000 2.804 103 T HA 0.636 4.882 4.350 -0.173 0.000 0.290 103 T C -1.577 173.410 174.700 0.479 0.000 1.099 103 T CA -0.669 61.570 62.100 0.232 0.000 1.011 103 T CB 1.690 70.648 68.868 0.151 0.000 1.291 103 T HN 0.629 nan 8.240 nan 0.000 0.523 104 W N 0.428 121.890 121.300 0.269 0.000 3.425 104 W HA 0.603 5.159 4.660 -0.174 0.000 0.318 104 W C 0.492 177.055 176.519 0.074 0.000 1.201 104 W CA 0.466 57.921 57.345 0.184 0.000 1.212 104 W CB 1.368 30.921 29.460 0.155 0.000 1.355 104 W HN 1.307 nan 8.180 nan 0.000 0.515 105 S N 1.576 116.975 115.700 -0.501 0.000 4.054 105 S HA -0.450 3.916 4.470 -0.173 0.000 0.618 105 S C 1.506 175.970 174.600 -0.227 0.000 2.026 105 S CA 2.134 60.045 58.200 -0.482 0.000 4.205 105 S CB -1.564 61.104 63.200 -0.887 0.000 0.233 105 S HN 0.915 nan 8.310 nan 0.000 0.612 106 Q N 1.110 120.787 119.800 -0.206 0.000 2.234 106 Q HA -0.080 4.156 4.340 -0.173 0.000 0.206 106 Q C 2.145 178.120 176.000 -0.041 0.000 0.980 106 Q CA 1.955 57.690 55.803 -0.113 0.000 0.869 106 Q CB -1.123 27.555 28.738 -0.100 0.000 0.912 106 Q HN 0.815 nan 8.270 nan 0.000 0.436 107 G N -0.122 108.676 108.800 -0.004 0.000 2.475 107 G HA2 -0.250 3.606 3.960 -0.173 0.000 0.220 107 G HA3 -0.250 3.606 3.960 -0.173 0.000 0.220 107 G C 1.226 176.178 174.900 0.087 0.000 1.125 107 G CA 0.758 45.909 45.100 0.085 0.000 0.755 107 G HN 0.525 nan 8.290 nan 0.000 0.565 108 G N 0.386 109.207 108.800 0.034 0.000 2.421 108 G HA2 -0.001 3.855 3.960 -0.173 0.000 0.217 108 G HA3 -0.001 3.855 3.960 -0.173 0.000 0.217 108 G C 1.661 176.651 174.900 0.151 0.000 1.143 108 G CA 0.825 45.952 45.100 0.043 0.000 0.784 108 G HN 0.415 nan 8.290 nan 0.000 0.541 109 L N 0.682 121.940 121.223 0.059 0.000 2.109 109 L HA 0.145 4.381 4.340 -0.173 0.000 0.207 109 L C 2.743 179.765 176.870 0.252 0.000 1.086 109 L CA 1.161 56.115 54.840 0.190 0.000 0.760 109 L CB -0.242 41.856 42.059 0.064 0.000 0.910 109 L HN 0.037 nan 8.230 nan 0.000 0.437 110 V N 0.035 120.045 119.914 0.161 0.000 2.358 110 V HA -0.216 3.800 4.120 -0.173 0.000 0.246 110 V C 2.751 178.982 176.094 0.228 0.000 1.047 110 V CA 1.518 63.920 62.300 0.169 0.000 1.035 110 V CB -1.078 30.803 31.823 0.097 0.000 0.658 110 V HN 0.580 nan 8.190 nan 0.000 0.452 111 A N -0.737 122.200 122.820 0.195 0.000 1.930 111 A HA -0.234 3.982 4.320 -0.173 0.000 0.217 111 A C 2.135 179.834 177.584 0.192 0.000 1.175 111 A CA 1.864 54.001 52.037 0.166 0.000 0.627 111 A CB -0.409 18.668 19.000 0.128 0.000 0.815 111 A HN 0.509 nan 8.150 nan 0.000 0.443 112 Q N -1.344 118.614 119.800 0.263 0.000 2.187 112 Q HA -0.094 4.142 4.340 -0.173 0.000 0.199 112 Q C 1.787 177.939 176.000 0.255 0.000 0.957 112 Q CA 1.177 57.102 55.803 0.202 0.000 0.857 112 Q CB -0.327 28.530 28.738 0.199 0.000 0.929 112 Q HN 0.808 nan 8.270 nan 0.000 0.453 113 W N -0.113 121.299 121.300 0.186 0.000 2.418 113 W HA 0.005 4.558 4.660 -0.178 0.000 0.292 113 W C 1.493 178.214 176.519 0.338 0.000 1.213 113 W CA 1.584 59.109 57.345 0.299 0.000 1.283 113 W CB -0.400 29.257 29.460 0.327 0.000 1.119 113 W HN 0.284 nan 8.180 nan 0.000 0.542 114 G N 1.216 110.285 108.800 0.447 0.000 2.402 114 G HA2 -0.238 3.618 3.960 -0.173 0.000 0.216 114 G HA3 -0.238 3.618 3.960 -0.173 0.000 0.216 114 G C 1.614 176.641 174.900 0.211 0.000 1.162 114 G CA 0.864 46.132 45.100 0.279 0.000 0.777 114 G HN 0.235 nan 8.290 nan 0.000 0.539 115 L N 0.565 121.855 121.223 0.113 0.000 2.376 115 L HA 0.008 4.244 4.340 -0.173 0.000 0.219 115 L C 2.900 179.725 176.870 -0.074 0.000 1.133 115 L CA 0.976 55.830 54.840 0.023 0.000 0.816 115 L CB -0.194 41.862 42.059 -0.006 0.000 0.933 115 L HN 0.179 nan 8.230 nan 0.000 0.449 116 T N -0.965 113.496 114.554 -0.156 0.000 2.901 116 T HA 0.003 4.249 4.350 -0.173 0.000 0.252 116 T C 1.158 175.464 174.700 -0.658 0.000 1.035 116 T CA 1.017 62.822 62.100 -0.490 0.000 1.142 116 T CB -0.085 68.330 68.868 -0.755 0.000 0.869 116 T HN 0.112 nan 8.240 nan 0.000 0.442 117 F N -0.026 119.766 119.950 -0.262 0.000 2.727 117 F HA 0.427 4.850 4.527 -0.174 0.000 0.302 117 F C -0.192 175.298 175.800 -0.516 0.000 1.097 117 F CA -0.607 57.141 58.000 -0.420 0.000 1.330 117 F CB 0.201 38.811 39.000 -0.651 0.000 1.084 117 F HN 0.022 nan 8.300 nan 0.000 0.578 118 F N 0.409 120.293 119.950 -0.110 0.000 2.691 118 F HA 0.382 4.804 4.527 -0.175 0.000 0.371 118 F C -1.979 173.767 175.800 -0.090 0.000 1.159 118 F CA -2.734 55.212 58.000 -0.090 0.000 1.174 118 F CB 0.896 39.884 39.000 -0.020 0.000 1.419 118 F HN -0.207 nan 8.300 nan 0.000 0.514 119 P HA -0.197 nan 4.420 nan 0.000 0.218 119 P C 1.784 179.069 177.300 -0.024 0.000 1.148 119 P CA 1.663 64.740 63.100 -0.038 0.000 0.822 119 P CB 0.194 31.851 31.700 -0.072 0.000 0.784 120 S N -0.054 115.644 115.700 -0.003 0.000 2.419 120 S HA -0.157 4.209 4.470 -0.173 0.000 0.233 120 S C 1.845 176.410 174.600 -0.059 0.000 1.016 120 S CA 1.245 59.428 58.200 -0.029 0.000 0.974 120 S CB -1.561 61.632 63.200 -0.012 0.000 0.786 120 S HN 0.344 nan 8.310 nan 0.000 0.492 121 I N -1.542 119.017 120.570 -0.018 0.000 3.419 121 I HA 0.224 4.290 4.170 -0.173 0.000 0.286 121 I C 2.210 178.288 176.117 -0.065 0.000 1.268 121 I CA -0.106 61.162 61.300 -0.052 0.000 1.414 121 I CB -0.234 37.765 38.000 -0.002 0.000 1.074 121 I HN 0.043 nan 8.210 nan 0.000 0.457 122 R N 1.843 122.313 120.500 -0.050 0.000 2.193 122 R HA -0.067 4.169 4.340 -0.173 0.000 0.229 122 R C 1.949 178.210 176.300 -0.065 0.000 1.110 122 R CA 1.545 57.614 56.100 -0.052 0.000 0.988 122 R CB -0.357 29.912 30.300 -0.052 0.000 0.871 122 R HN 0.633 nan 8.270 nan 0.000 0.458 123 S N -0.488 115.152 115.700 -0.099 0.000 2.557 123 S HA 0.183 4.549 4.470 -0.173 0.000 0.223 123 S C 1.167 175.663 174.600 -0.174 0.000 0.969 123 S CA -0.372 57.765 58.200 -0.105 0.000 0.927 123 S CB 0.471 63.609 63.200 -0.103 0.000 0.806 123 S HN 0.182 nan 8.310 nan 0.000 0.489 124 K N 0.480 120.753 120.400 -0.211 0.000 2.399 124 K HA 0.296 4.512 4.320 -0.173 0.000 0.196 124 K C -0.415 176.174 176.600 -0.019 0.000 1.117 124 K CA 0.153 56.276 56.287 -0.274 0.000 0.965 124 K CB 0.753 32.990 32.500 -0.439 0.000 0.983 124 K HN 0.196 nan 8.250 nan 0.000 0.531 125 V N 2.998 122.899 119.914 -0.022 0.000 2.408 125 V HA -0.023 3.993 4.120 -0.173 0.000 0.267 125 V C 0.764 176.867 176.094 0.015 0.000 1.047 125 V CA 0.083 62.389 62.300 0.009 0.000 0.937 125 V CB 1.134 32.954 31.823 -0.005 0.000 0.999 125 V HN 0.164 nan 8.190 nan 0.000 0.472 126 D N 4.301 124.722 120.400 0.035 0.000 2.084 126 D HA -0.075 4.461 4.640 -0.173 0.000 0.194 126 D C 0.993 177.297 176.300 0.007 0.000 0.990 126 D CA 1.513 55.532 54.000 0.033 0.000 0.826 126 D CB 0.370 41.201 40.800 0.053 0.000 0.971 126 D HN 0.743 nan 8.370 nan 0.000 0.453 127 R N -1.765 118.728 120.500 -0.011 0.000 2.733 127 R HA 0.514 4.750 4.340 -0.173 0.000 0.272 127 R C -2.007 174.259 176.300 -0.056 0.000 1.029 127 R CA -0.987 55.093 56.100 -0.033 0.000 0.888 127 R CB 0.579 30.858 30.300 -0.035 0.000 1.251 127 R HN 0.086 nan 8.270 nan 0.000 0.464 128 L N 1.470 122.651 121.223 -0.070 0.000 2.381 128 L HA 0.570 4.806 4.340 -0.173 0.000 0.274 128 L C -1.373 175.412 176.870 -0.143 0.000 0.988 128 L CA -0.745 54.044 54.840 -0.085 0.000 0.824 128 L CB 2.020 44.054 42.059 -0.042 0.000 1.263 128 L HN 0.834 nan 8.230 nan 0.000 0.410 129 M N 5.777 125.245 119.600 -0.219 0.000 2.023 129 M HA 0.763 5.139 4.480 -0.173 0.000 0.325 129 M C -1.166 174.848 176.300 -0.476 0.000 0.963 129 M CA -0.389 54.678 55.300 -0.388 0.000 0.928 129 M CB 1.052 33.380 32.600 -0.452 0.000 1.429 129 M HN 0.655 nan 8.290 nan 0.000 0.404 130 A N 4.612 127.188 122.820 -0.407 0.000 2.288 130 A HA 0.795 5.011 4.320 -0.173 0.000 0.320 130 A C -1.480 175.883 177.584 -0.368 0.000 1.217 130 A CA -0.413 51.466 52.037 -0.264 0.000 0.840 130 A CB 0.272 19.250 19.000 -0.036 0.000 1.179 130 A HN 0.713 nan 8.150 nan 0.000 0.504 131 F N 1.933 121.943 119.950 0.101 0.000 2.411 131 F HA 0.532 4.956 4.527 -0.172 0.000 0.352 131 F C 1.075 177.019 175.800 0.239 0.000 1.123 131 F CA 0.349 58.458 58.000 0.181 0.000 1.044 131 F CB 1.664 40.788 39.000 0.206 0.000 1.135 131 F HN 1.006 nan 8.300 nan 0.000 0.461 132 A N 3.186 126.222 122.820 0.359 0.000 2.610 132 A HA -0.161 4.055 4.320 -0.173 0.000 0.299 132 A C -2.640 174.979 177.584 0.058 0.000 1.487 132 A CA -0.348 51.848 52.037 0.264 0.000 0.743 132 A CB -2.058 17.141 19.000 0.332 0.000 1.070 132 A HN 0.330 nan 8.150 nan 0.000 0.439 133 P HA 0.412 nan 4.420 nan 0.000 0.284 133 P C -0.752 176.244 177.300 -0.506 0.000 1.253 133 P CA -0.053 62.800 63.100 -0.411 0.000 0.800 133 P CB 1.077 32.337 31.700 -0.732 0.000 0.961 134 D N 2.133 122.277 120.400 -0.426 0.000 2.736 134 D HA 0.063 4.599 4.640 -0.173 0.000 0.293 134 D C 0.384 176.574 176.300 -0.184 0.000 1.241 134 D CA -0.765 53.075 54.000 -0.268 0.000 0.965 134 D CB -0.531 40.174 40.800 -0.158 0.000 0.992 134 D HN 0.175 nan 8.370 nan 0.000 0.510 135 Y N 0.952 121.255 120.300 0.006 0.000 2.333 135 Y HA -0.040 4.399 4.550 -0.185 0.000 0.290 135 Y C 1.871 177.804 175.900 0.055 0.000 1.144 135 Y CA 0.759 58.885 58.100 0.045 0.000 1.228 135 Y CB -0.091 38.391 38.460 0.036 0.000 0.985 135 Y HN 0.131 nan 8.280 nan 0.000 0.542 136 K N -0.158 120.329 120.400 0.146 0.000 2.399 136 K HA 0.309 4.525 4.320 -0.173 0.000 0.204 136 K C 0.973 177.603 176.600 0.050 0.000 1.023 136 K CA 0.431 56.779 56.287 0.101 0.000 1.127 136 K CB 0.293 32.838 32.500 0.074 0.000 0.856 136 K HN 0.358 nan 8.250 nan 0.000 0.514 137 G N 1.210 110.022 108.800 0.021 0.000 2.562 137 G HA2 -0.290 3.566 3.960 -0.173 0.000 0.250 137 G HA3 -0.290 3.566 3.960 -0.173 0.000 0.250 137 G C -0.365 174.508 174.900 -0.046 0.000 1.269 137 G CA 0.032 45.123 45.100 -0.015 0.000 0.919 137 G HN 0.229 nan 8.290 nan 0.000 0.574 138 T N -1.888 112.632 114.554 -0.056 0.000 2.916 138 T HA 0.575 4.821 4.350 -0.173 0.000 0.305 138 T C 1.233 175.897 174.700 -0.060 0.000 1.119 138 T CA 0.731 62.788 62.100 -0.071 0.000 1.008 138 T CB 1.475 70.274 68.868 -0.114 0.000 1.129 138 T HN 2.018 nan 8.240 nan 0.000 0.480 139 V N 3.213 123.096 119.914 -0.051 0.000 3.623 139 V HA 0.302 4.318 4.120 -0.173 0.000 0.271 139 V C 1.732 177.791 176.094 -0.059 0.000 1.248 139 V CA 0.747 63.022 62.300 -0.043 0.000 1.156 139 V CB -0.994 30.812 31.823 -0.027 0.000 0.870 139 V HN 0.792 nan 8.190 nan 0.000 0.453 140 L N 0.547 121.724 121.223 -0.076 0.000 2.446 140 L HA 0.330 4.566 4.340 -0.173 0.000 0.219 140 L C 2.666 179.471 176.870 -0.109 0.000 1.116 140 L CA 0.937 55.725 54.840 -0.087 0.000 0.844 140 L CB -0.488 41.516 42.059 -0.092 0.000 0.970 140 L HN 0.366 nan 8.230 nan 0.000 0.457 141 A N 0.365 123.109 122.820 -0.125 0.000 2.208 141 A HA 0.132 4.348 4.320 -0.173 0.000 0.209 141 A C 2.281 179.749 177.584 -0.193 0.000 1.161 141 A CA 0.865 52.803 52.037 -0.164 0.000 0.782 141 A CB -0.670 18.227 19.000 -0.171 0.000 0.816 141 A HN 0.376 nan 8.150 nan 0.000 0.477 142 G N 1.290 110.003 108.800 -0.145 0.000 2.514 142 G HA2 -0.204 3.652 3.960 -0.173 0.000 0.217 142 G HA3 -0.204 3.652 3.960 -0.173 0.000 0.217 142 G C -0.200 174.606 174.900 -0.157 0.000 1.198 142 G CA 1.360 46.376 45.100 -0.140 0.000 0.780 142 G HN 0.470 nan 8.290 nan 0.000 0.565 143 P HA -0.121 nan 4.420 nan 0.000 0.216 143 P C 2.123 179.341 177.300 -0.137 0.000 1.157 143 P CA 0.992 64.031 63.100 -0.103 0.000 0.880 143 P CB -0.199 31.451 31.700 -0.082 0.000 0.791 144 L N -0.755 120.364 121.223 -0.173 0.000 1.989 144 L HA -0.229 4.007 4.340 -0.173 0.000 0.211 144 L C 2.066 178.759 176.870 -0.295 0.000 1.071 144 L CA 1.837 56.555 54.840 -0.204 0.000 0.749 144 L CB -1.515 40.411 42.059 -0.222 0.000 0.890 144 L HN -0.010 nan 8.230 nan 0.000 0.431 145 D N 0.650 120.777 120.400 -0.456 0.000 2.133 145 D HA -0.231 4.305 4.640 -0.173 0.000 0.192 145 D C 2.233 178.320 176.300 -0.354 0.000 1.001 145 D CA 1.738 55.268 54.000 -0.784 0.000 0.844 145 D CB -0.281 40.006 40.800 -0.854 0.000 0.944 145 D HN 0.372 nan 8.370 nan 0.000 0.447 146 A N 0.880 123.590 122.820 -0.184 0.000 1.873 146 A HA -0.167 4.049 4.320 -0.173 0.000 0.218 146 A C 2.251 179.816 177.584 -0.031 0.000 1.193 146 A CA 1.259 53.263 52.037 -0.055 0.000 0.629 146 A CB -0.979 17.993 19.000 -0.046 0.000 0.826 146 A HN 0.300 nan 8.150 nan 0.000 0.447 147 L N -1.065 120.118 121.223 -0.066 0.000 2.633 147 L HA 0.086 4.322 4.340 -0.173 0.000 0.235 147 L C 1.692 178.555 176.870 -0.012 0.000 1.163 147 L CA 0.294 55.112 54.840 -0.037 0.000 0.859 147 L CB -0.790 41.239 42.059 -0.051 0.000 0.973 147 L HN 0.594 nan 8.230 nan 0.000 0.451 148 A N -0.135 122.687 122.820 0.003 0.000 2.774 148 A HA -0.198 4.018 4.320 -0.173 0.000 0.290 148 A C 1.134 178.756 177.584 0.063 0.000 1.484 148 A CA 1.118 53.220 52.037 0.109 0.000 0.863 148 A CB -2.169 16.923 19.000 0.154 0.000 0.989 148 A HN 0.469 nan 8.150 nan 0.000 0.554 149 V N -2.754 117.142 119.914 -0.031 0.000 3.170 149 V HA 0.533 4.549 4.120 -0.173 0.000 0.354 149 V C 0.497 176.544 176.094 -0.077 0.000 1.350 149 V CA 0.357 62.636 62.300 -0.034 0.000 1.244 149 V CB -0.056 31.738 31.823 -0.048 0.000 1.222 149 V HN 0.592 nan 8.190 nan 0.000 0.478 150 S N 1.895 117.525 115.700 -0.117 0.000 2.489 150 S HA 0.839 5.205 4.470 -0.173 0.000 0.291 150 S C 0.517 175.124 174.600 0.012 0.000 1.151 150 S CA 0.059 58.126 58.200 -0.222 0.000 1.082 150 S CB 1.609 64.354 63.200 -0.759 0.000 1.019 150 S HN 0.902 nan 8.310 nan 0.000 0.492 151 A N 4.093 126.920 122.820 0.012 0.000 2.313 151 A HA 0.509 4.725 4.320 -0.173 0.000 0.261 151 A C -1.573 176.130 177.584 0.198 0.000 1.090 151 A CA -1.362 50.732 52.037 0.096 0.000 0.807 151 A CB -0.521 18.505 19.000 0.043 0.000 1.055 151 A HN 0.523 nan 8.150 nan 0.000 0.492 152 P HA -0.232 nan 4.420 nan 0.000 0.214 152 P C 1.739 179.130 177.300 0.153 0.000 1.169 152 P CA 2.727 65.932 63.100 0.176 0.000 0.908 152 P CB -0.046 31.701 31.700 0.078 0.000 0.791 153 S N -1.666 114.076 115.700 0.070 0.000 2.474 153 S HA -0.074 4.292 4.470 -0.173 0.000 0.235 153 S C 1.905 176.514 174.600 0.014 0.000 0.997 153 S CA 0.995 59.207 58.200 0.021 0.000 0.949 153 S CB -1.533 61.659 63.200 -0.013 0.000 0.766 153 S HN -0.056 nan 8.310 nan 0.000 0.517 154 V N -0.076 119.845 119.914 0.013 0.000 2.548 154 V HA -0.030 3.986 4.120 -0.173 0.000 0.249 154 V C 2.122 178.173 176.094 -0.071 0.000 1.055 154 V CA 1.282 63.539 62.300 -0.071 0.000 1.065 154 V CB -0.934 30.805 31.823 -0.140 0.000 0.681 154 V HN 0.575 nan 8.190 nan 0.000 0.462 155 W N 0.392 121.666 121.300 -0.043 0.000 2.379 155 W HA -0.154 4.401 4.660 -0.175 0.000 0.307 155 W C 2.682 179.177 176.519 -0.039 0.000 1.200 155 W CA 1.329 58.653 57.345 -0.036 0.000 1.297 155 W CB -0.227 29.214 29.460 -0.031 0.000 1.140 155 W HN 0.209 nan 8.180 nan 0.000 0.507 156 Q N -0.355 119.565 119.800 0.200 0.000 2.291 156 Q HA -0.174 4.062 4.340 -0.173 0.000 0.205 156 Q C 1.620 177.639 176.000 0.031 0.000 0.970 156 Q CA 0.937 56.786 55.803 0.077 0.000 0.876 156 Q CB -0.256 28.474 28.738 -0.012 0.000 0.935 156 Q HN 0.464 nan 8.270 nan 0.000 0.455 157 Q N -0.032 119.773 119.800 0.007 0.000 2.280 157 Q HA 0.086 4.322 4.340 -0.173 0.000 0.201 157 Q C -0.333 175.649 176.000 -0.029 0.000 0.890 157 Q CA 0.072 55.860 55.803 -0.025 0.000 0.947 157 Q CB 0.867 29.566 28.738 -0.065 0.000 1.081 157 Q HN 0.115 nan 8.270 nan 0.000 0.502 158 T N 1.557 116.107 114.554 -0.006 0.000 2.780 158 T HA 0.120 4.366 4.350 -0.173 0.000 0.294 158 T C 0.158 174.871 174.700 0.021 0.000 0.949 158 T CA -0.223 61.866 62.100 -0.018 0.000 1.074 158 T CB 1.258 70.109 68.868 -0.029 0.000 0.910 158 T HN 0.010 nan 8.240 nan 0.000 0.501 159 T N 3.344 117.903 114.554 0.007 0.000 2.849 159 T HA 0.321 4.567 4.350 -0.173 0.000 0.289 159 T C 1.472 176.201 174.700 0.048 0.000 1.010 159 T CA 1.252 63.369 62.100 0.028 0.000 1.161 159 T CB -0.070 68.805 68.868 0.013 0.000 0.989 159 T HN 1.024 nan 8.240 nan 0.000 0.523 160 G N 2.838 111.677 108.800 0.066 0.000 2.141 160 G HA2 -0.255 3.601 3.960 -0.173 0.000 0.231 160 G HA3 -0.255 3.601 3.960 -0.173 0.000 0.231 160 G C 0.340 175.297 174.900 0.094 0.000 0.984 160 G CA 0.050 45.196 45.100 0.076 0.000 0.660 160 G HN 1.174 nan 8.290 nan 0.000 0.525 161 S N -0.287 115.475 115.700 0.104 0.000 2.614 161 S HA 0.722 5.088 4.470 -0.173 0.000 0.265 161 S C 1.802 176.471 174.600 0.115 0.000 1.303 161 S CA 0.507 58.778 58.200 0.119 0.000 1.000 161 S CB 1.769 65.042 63.200 0.120 0.000 0.935 161 S HN 1.679 nan 8.310 nan 0.000 0.551 162 A N 1.262 124.143 122.820 0.102 0.000 1.933 162 A HA -0.014 4.202 4.320 -0.173 0.000 0.218 162 A C 2.028 179.707 177.584 0.159 0.000 1.175 162 A CA 1.428 53.529 52.037 0.108 0.000 0.628 162 A CB -0.955 18.085 19.000 0.066 0.000 0.814 162 A HN 0.931 nan 8.150 nan 0.000 0.444 163 L N 0.033 121.334 121.223 0.130 0.000 2.027 163 L HA -0.146 4.090 4.340 -0.173 0.000 0.206 163 L C 2.881 179.927 176.870 0.294 0.000 1.074 163 L CA 2.403 57.338 54.840 0.159 0.000 0.745 163 L CB -0.507 41.505 42.059 -0.079 0.000 0.898 163 L HN 0.576 nan 8.230 nan 0.000 0.433 164 T N -4.558 110.117 114.554 0.203 0.000 2.833 164 T HA -0.162 4.084 4.350 -0.173 0.000 0.269 164 T C 1.717 176.559 174.700 0.237 0.000 1.054 164 T CA 1.637 63.871 62.100 0.224 0.000 1.135 164 T CB -0.976 67.983 68.868 0.151 0.000 0.869 164 T HN 0.336 nan 8.240 nan 0.000 0.466 165 T N 2.230 116.910 114.554 0.211 0.000 2.708 165 T HA 0.086 4.332 4.350 -0.173 0.000 0.266 165 T C 2.522 177.369 174.700 0.244 0.000 1.037 165 T CA 1.292 63.509 62.100 0.194 0.000 1.146 165 T CB -0.862 68.104 68.868 0.163 0.000 0.865 165 T HN 0.591 nan 8.240 nan 0.000 0.435 166 A N 1.336 124.349 122.820 0.321 0.000 1.883 166 A HA -0.066 4.150 4.320 -0.173 0.000 0.217 166 A C 2.263 180.029 177.584 0.304 0.000 1.186 166 A CA 1.495 53.765 52.037 0.389 0.000 0.624 166 A CB -0.934 18.351 19.000 0.475 0.000 0.822 166 A HN 0.404 nan 8.150 nan 0.000 0.444 167 L N -0.187 121.273 121.223 0.395 0.000 2.042 167 L HA -0.161 4.075 4.340 -0.173 0.000 0.210 167 L C 2.485 179.398 176.870 0.071 0.000 1.076 167 L CA 2.534 57.525 54.840 0.252 0.000 0.749 167 L CB -0.576 41.747 42.059 0.441 0.000 0.893 167 L HN 0.510 nan 8.230 nan 0.000 0.432 168 R N -0.598 119.982 120.500 0.132 0.000 2.070 168 R HA -0.174 4.062 4.340 -0.173 0.000 0.232 168 R C 1.979 178.306 176.300 0.045 0.000 1.138 168 R CA 1.886 58.042 56.100 0.093 0.000 0.936 168 R CB -0.323 30.052 30.300 0.126 0.000 0.839 168 R HN 0.415 nan 8.270 nan 0.000 0.429 169 N N 0.372 119.127 118.700 0.090 0.000 2.443 169 N HA -0.119 4.517 4.740 -0.173 0.000 0.184 169 N C 1.004 176.522 175.510 0.014 0.000 1.037 169 N CA 1.272 54.398 53.050 0.126 0.000 0.896 169 N CB -0.122 38.526 38.487 0.269 0.000 0.959 169 N HN 0.368 nan 8.380 nan 0.000 0.442 170 A N -0.285 122.349 122.820 -0.310 0.000 2.251 170 A HA 0.449 4.665 4.320 -0.173 0.000 0.209 170 A C 1.373 178.669 177.584 -0.480 0.000 1.187 170 A CA 0.512 52.059 52.037 -0.818 0.000 0.823 170 A CB -0.324 17.860 19.000 -1.361 0.000 0.846 170 A HN 0.255 nan 8.150 nan 0.000 0.486 171 G N -1.647 107.004 108.800 -0.247 0.000 2.160 171 G HA2 -0.127 3.729 3.960 -0.173 0.000 0.244 171 G HA3 -0.127 3.729 3.960 -0.173 0.000 0.244 171 G C 0.927 175.716 174.900 -0.185 0.000 1.022 171 G CA 0.348 45.344 45.100 -0.173 0.000 0.741 171 G HN 1.259 nan 8.290 nan 0.000 0.508 172 G N -0.614 108.073 108.800 -0.189 0.000 2.985 172 G HA2 0.345 4.201 3.960 -0.173 0.000 0.209 172 G HA3 0.345 4.201 3.960 -0.173 0.000 0.209 172 G C 1.324 176.162 174.900 -0.103 0.000 1.165 172 G CA 0.513 45.513 45.100 -0.167 0.000 0.776 172 G HN 0.582 nan 8.290 nan 0.000 0.541 173 L N 0.850 122.063 121.223 -0.017 0.000 2.611 173 L HA 0.189 4.425 4.340 -0.173 0.000 0.229 173 L C 0.492 177.437 176.870 0.125 0.000 1.137 173 L CA 0.207 55.072 54.840 0.041 0.000 0.901 173 L CB 0.123 42.293 42.059 0.186 0.000 1.098 173 L HN 0.006 nan 8.230 nan 0.000 0.456 174 T N 0.054 114.646 114.554 0.063 0.000 2.885 174 T HA 0.262 4.508 4.350 -0.173 0.000 0.285 174 T C -0.273 174.399 174.700 -0.047 0.000 1.019 174 T CA -0.550 61.607 62.100 0.096 0.000 1.010 174 T CB 1.770 70.685 68.868 0.078 0.000 1.022 174 T HN 0.202 nan 8.240 nan 0.000 0.466 175 Q N 2.514 122.283 119.800 -0.051 0.000 2.330 175 Q HA 0.291 4.527 4.340 -0.173 0.000 0.279 175 Q C 0.190 176.147 176.000 -0.071 0.000 1.024 175 Q CA 0.101 55.851 55.803 -0.089 0.000 0.900 175 Q CB 0.436 29.128 28.738 -0.076 0.000 1.221 175 Q HN 0.660 nan 8.270 nan 0.000 0.396 176 I N 2.114 122.635 120.570 -0.082 0.000 2.927 176 I HA 0.037 4.103 4.170 -0.173 0.000 0.268 176 I C 0.507 176.591 176.117 -0.055 0.000 1.153 176 I CA 0.168 61.424 61.300 -0.073 0.000 1.459 176 I CB 0.871 38.819 38.000 -0.086 0.000 1.149 176 I HN 0.673 nan 8.210 nan 0.000 0.443 177 V N -2.733 117.150 119.914 -0.050 0.000 2.914 177 V HA 0.564 4.580 4.120 -0.173 0.000 0.314 177 V C -2.815 173.255 176.094 -0.040 0.000 1.084 177 V CA -2.747 59.530 62.300 -0.038 0.000 0.963 177 V CB 1.076 32.880 31.823 -0.032 0.000 1.025 177 V HN -0.144 nan 8.190 nan 0.000 0.432 178 P HA 0.152 nan 4.420 nan 0.000 0.255 178 P C -0.362 176.909 177.300 -0.049 0.000 1.161 178 P CA 1.029 64.107 63.100 -0.036 0.000 0.768 178 P CB -0.074 31.611 31.700 -0.025 0.000 0.746 179 T N 2.796 117.315 114.554 -0.059 0.000 2.863 179 T HA 0.502 4.748 4.350 -0.173 0.000 0.285 179 T C -0.306 174.345 174.700 -0.082 0.000 1.009 179 T CA -0.472 61.585 62.100 -0.072 0.000 0.989 179 T CB 1.257 70.083 68.868 -0.070 0.000 1.004 179 T HN 0.067 nan 8.240 nan 0.000 0.455 180 T N 3.902 118.392 114.554 -0.107 0.000 2.815 180 T HA 0.408 4.654 4.350 -0.173 0.000 0.289 180 T C -0.395 174.219 174.700 -0.143 0.000 1.000 180 T CA -0.886 61.142 62.100 -0.121 0.000 0.958 180 T CB 0.444 69.221 68.868 -0.152 0.000 0.944 180 T HN 0.403 nan 8.240 nan 0.000 0.442 181 N N 3.654 122.318 118.700 -0.059 0.000 2.501 181 N HA 0.246 4.882 4.740 -0.173 0.000 0.245 181 N C -1.127 174.454 175.510 0.119 0.000 0.974 181 N CA -0.607 52.461 53.050 0.029 0.000 0.941 181 N CB 1.628 40.196 38.487 0.135 0.000 1.122 181 N HN 0.417 nan 8.380 nan 0.000 0.507 182 L N 4.845 126.087 121.223 0.032 0.000 2.264 182 L HA 0.425 4.662 4.340 -0.173 0.000 0.289 182 L C -1.073 176.005 176.870 0.346 0.000 1.044 182 L CA -0.339 54.580 54.840 0.132 0.000 0.807 182 L CB -0.213 41.920 42.059 0.123 0.000 1.192 182 L HN 0.512 nan 8.230 nan 0.000 0.425 183 Y N 2.210 122.623 120.300 0.188 0.000 2.715 183 Y HA 0.731 5.169 4.550 -0.186 0.000 0.331 183 Y C -0.940 175.089 175.900 0.214 0.000 1.197 183 Y CA -1.290 56.932 58.100 0.203 0.000 1.079 183 Y CB 1.283 39.832 38.460 0.148 0.000 1.298 183 Y HN 0.466 nan 8.280 nan 0.000 0.477 184 S N -0.406 115.496 115.700 0.337 0.000 2.548 184 S HA 0.690 5.056 4.470 -0.173 0.000 0.286 184 S C 0.397 175.135 174.600 0.231 0.000 1.098 184 S CA -0.168 58.151 58.200 0.199 0.000 0.930 184 S CB 1.512 64.808 63.200 0.161 0.000 1.070 184 S HN 1.312 nan 8.310 nan 0.000 0.480 185 A N 2.125 125.035 122.820 0.149 0.000 2.014 185 A HA 0.068 4.284 4.320 -0.173 0.000 0.218 185 A C 1.696 179.339 177.584 0.099 0.000 1.163 185 A CA 1.720 53.841 52.037 0.140 0.000 0.652 185 A CB -0.962 18.097 19.000 0.099 0.000 0.808 185 A HN 1.114 nan 8.150 nan 0.000 0.449 186 T N -2.080 112.518 114.554 0.073 0.000 3.273 186 T HA 0.135 4.381 4.350 -0.173 0.000 0.254 186 T C 0.060 174.796 174.700 0.059 0.000 1.002 186 T CA -0.123 62.002 62.100 0.042 0.000 0.913 186 T CB -0.361 68.506 68.868 -0.001 0.000 1.056 186 T HN 0.255 nan 8.240 nan 0.000 0.576 187 D N 2.935 123.395 120.400 0.099 0.000 2.401 187 D HA -0.029 4.507 4.640 -0.173 0.000 0.254 187 D C 1.262 177.590 176.300 0.047 0.000 1.192 187 D CA -0.036 54.035 54.000 0.119 0.000 0.885 187 D CB 1.003 41.905 40.800 0.171 0.000 1.147 187 D HN 0.553 nan 8.370 nan 0.000 0.478 188 E N 4.746 124.967 120.200 0.034 0.000 2.478 188 E HA -0.076 4.170 4.350 -0.173 0.000 0.194 188 E C 0.988 177.540 176.600 -0.080 0.000 1.045 188 E CA 0.256 56.648 56.400 -0.014 0.000 0.868 188 E CB 0.230 29.931 29.700 0.001 0.000 0.885 188 E HN 0.461 nan 8.360 nan 0.000 0.505 189 I N 0.736 121.203 120.570 -0.172 0.000 3.300 189 I HA 0.097 4.163 4.170 -0.173 0.000 0.279 189 I C 0.750 176.687 176.117 -0.301 0.000 1.172 189 I CA 0.294 61.397 61.300 -0.327 0.000 1.431 189 I CB 0.326 37.883 38.000 -0.737 0.000 1.240 189 I HN -0.153 nan 8.210 nan 0.000 0.453 190 V N 3.828 123.582 119.914 -0.268 0.000 2.357 190 V HA 0.446 4.462 4.120 -0.173 0.000 0.284 190 V C -0.357 175.697 176.094 -0.067 0.000 1.018 190 V CA -0.446 61.757 62.300 -0.162 0.000 0.841 190 V CB 1.555 33.296 31.823 -0.136 0.000 0.991 190 V HN 0.261 nan 8.190 nan 0.000 0.437 191 Q N 4.701 124.465 119.800 -0.060 0.000 2.421 191 Q HA 0.523 4.759 4.340 -0.173 0.000 0.280 191 Q C -2.878 173.106 176.000 -0.027 0.000 1.085 191 Q CA -2.078 53.710 55.803 -0.025 0.000 0.807 191 Q CB 3.111 31.837 28.738 -0.020 0.000 1.405 191 Q HN 0.365 nan 8.270 nan 0.000 0.419 192 P HA 0.254 nan 4.420 nan 0.000 0.279 192 P C -0.105 177.203 177.300 0.015 0.000 1.239 192 P CA -0.050 63.054 63.100 0.007 0.000 0.789 192 P CB 0.855 32.560 31.700 0.009 0.000 0.933 193 Q N 1.153 120.992 119.800 0.066 0.000 2.040 193 Q HA 0.072 4.308 4.340 -0.173 0.000 0.212 193 Q C 1.210 177.348 176.000 0.231 0.000 0.766 193 Q CA 0.190 56.083 55.803 0.151 0.000 0.967 193 Q CB 0.513 29.372 28.738 0.201 0.000 1.202 193 Q HN 0.392 nan 8.270 nan 0.000 0.446 194 V N -1.468 118.528 119.914 0.137 0.000 2.951 194 V HA -0.014 4.002 4.120 -0.173 0.000 0.255 194 V C 2.015 178.175 176.094 0.111 0.000 1.088 194 V CA 1.726 64.096 62.300 0.117 0.000 1.109 194 V CB -0.341 31.526 31.823 0.072 0.000 0.724 194 V HN 0.237 nan 8.190 nan 0.000 0.471 195 S N 0.166 115.930 115.700 0.107 0.000 2.496 195 S HA -0.060 4.306 4.470 -0.173 0.000 0.224 195 S C 1.309 175.973 174.600 0.107 0.000 0.996 195 S CA 0.671 58.921 58.200 0.083 0.000 0.927 195 S CB -1.092 62.136 63.200 0.046 0.000 0.774 195 S HN 0.873 nan 8.310 nan 0.000 0.524 196 N N 1.065 119.876 118.700 0.184 0.000 2.740 196 N HA -0.208 4.428 4.740 -0.173 0.000 0.248 196 N C -0.268 175.349 175.510 0.179 0.000 1.062 196 N CA 0.545 53.729 53.050 0.224 0.000 0.704 196 N CB -1.234 37.337 38.487 0.140 0.000 0.968 196 N HN 0.815 nan 8.380 nan 0.000 0.547 197 S N -2.086 113.674 115.700 0.099 0.000 2.776 197 S HA 0.578 4.944 4.470 -0.173 0.000 0.292 197 S C -2.608 171.666 174.600 -0.544 0.000 1.187 197 S CA -0.899 57.216 58.200 -0.142 0.000 0.834 197 S CB 1.972 65.112 63.200 -0.100 0.000 1.199 197 S HN -0.152 nan 8.310 nan 0.000 0.514 198 P HA 0.107 nan 4.420 nan 0.000 0.228 198 P C 1.220 178.264 177.300 -0.426 0.000 1.151 198 P CA 0.645 63.043 63.100 -1.170 0.000 0.770 198 P CB -0.072 31.107 31.700 -0.869 0.000 0.786 199 L N -1.274 119.807 121.223 -0.237 0.000 2.275 199 L HA -0.075 4.161 4.340 -0.173 0.000 0.215 199 L C 0.462 177.297 176.870 -0.057 0.000 1.119 199 L CA 0.769 55.552 54.840 -0.094 0.000 0.790 199 L CB -0.562 41.467 42.059 -0.050 0.000 0.919 199 L HN -0.003 nan 8.230 nan 0.000 0.443 200 D N -1.184 119.182 120.400 -0.057 0.000 2.372 200 D HA -0.058 4.478 4.640 -0.173 0.000 0.243 200 D C 1.035 177.283 176.300 -0.087 0.000 1.121 200 D CA 0.188 54.153 54.000 -0.059 0.000 0.898 200 D CB 1.617 42.376 40.800 -0.070 0.000 1.202 200 D HN -0.175 nan 8.370 nan 0.000 0.428 201 S N 0.528 116.161 115.700 -0.111 0.000 2.474 201 S HA -0.108 4.258 4.470 -0.173 0.000 0.235 201 S C 1.404 175.937 174.600 -0.111 0.000 0.997 201 S CA 0.834 58.987 58.200 -0.078 0.000 0.949 201 S CB 0.116 63.266 63.200 -0.084 0.000 0.766 201 S HN 0.352 nan 8.310 nan 0.000 0.517 202 S N -0.120 115.391 115.700 -0.316 0.000 2.556 202 S HA 0.269 4.635 4.470 -0.173 0.000 0.216 202 S C -0.138 174.427 174.600 -0.059 0.000 0.970 202 S CA -0.494 57.512 58.200 -0.322 0.000 0.912 202 S CB -0.057 62.743 63.200 -0.668 0.000 0.790 202 S HN 0.635 nan 8.310 nan 0.000 0.504 203 Y N 2.173 122.372 120.300 -0.169 0.000 2.319 203 Y HA 0.513 5.088 4.550 0.042 0.000 0.328 203 Y C -0.473 175.340 175.900 -0.144 0.000 1.133 203 Y CA -0.579 57.449 58.100 -0.119 0.000 1.265 203 Y CB 0.349 38.695 38.460 -0.189 0.000 1.218 203 Y HN 0.043 nan 8.280 nan 0.000 0.508 204 L N 6.797 127.840 121.223 -0.301 0.000 2.410 204 L HA 0.370 4.606 4.340 -0.173 0.000 0.270 204 L C -1.051 175.656 176.870 -0.272 0.000 0.983 204 L CA -0.944 53.747 54.840 -0.248 0.000 0.822 204 L CB 1.464 43.347 42.059 -0.294 0.000 1.285 204 L HN 0.516 nan 8.230 nan 0.000 0.409 205 F N 3.504 123.514 119.950 0.099 0.000 2.572 205 F HA 0.104 4.531 4.527 -0.168 0.000 0.370 205 F C 1.323 177.124 175.800 0.001 0.000 1.103 205 F CA 0.508 58.593 58.000 0.142 0.000 1.286 205 F CB 0.214 39.287 39.000 0.123 0.000 1.105 205 F HN 0.629 nan 8.300 nan 0.000 0.583 206 N N -0.707 118.102 118.700 0.181 0.000 2.967 206 N HA -0.153 4.484 4.740 -0.173 0.000 0.218 206 N C 0.307 175.809 175.510 -0.014 0.000 0.870 206 N CA 1.034 54.128 53.050 0.075 0.000 1.030 206 N CB -1.417 37.110 38.487 0.067 0.000 1.027 206 N HN 0.808 nan 8.380 nan 0.000 0.603 207 G N 0.388 109.132 108.800 -0.095 0.000 2.537 207 G HA2 0.414 4.270 3.960 -0.173 0.000 0.273 207 G HA3 0.414 4.270 3.960 -0.173 0.000 0.273 207 G C 0.132 174.948 174.900 -0.139 0.000 1.189 207 G CA -0.215 44.807 45.100 -0.130 0.000 0.881 207 G HN 0.117 nan 8.290 nan 0.000 0.535 208 K N 1.256 121.600 120.400 -0.093 0.000 2.150 208 K HA 0.111 4.327 4.320 -0.173 0.000 0.261 208 K C -0.188 176.372 176.600 -0.066 0.000 1.127 208 K CA -0.388 55.866 56.287 -0.055 0.000 0.989 208 K CB -0.587 31.902 32.500 -0.019 0.000 1.475 208 K HN 0.359 nan 8.250 nan 0.000 0.391 209 N N 3.539 122.175 118.700 -0.106 0.000 2.406 209 N HA 0.111 4.747 4.740 -0.173 0.000 0.251 209 N C -1.034 174.502 175.510 0.044 0.000 1.069 209 N CA -0.277 52.749 53.050 -0.040 0.000 0.947 209 N CB 1.442 39.779 38.487 -0.249 0.000 1.111 209 N HN 0.111 nan 8.380 nan 0.000 0.497 210 V N 2.552 122.479 119.914 0.021 0.000 2.313 210 V HA 0.197 4.213 4.120 -0.173 0.000 0.278 210 V C 0.363 176.286 176.094 -0.284 0.000 1.017 210 V CA -0.764 61.501 62.300 -0.058 0.000 0.823 210 V CB 1.395 33.174 31.823 -0.073 0.000 1.010 210 V HN 0.547 nan 8.190 nan 0.000 0.443 211 Q N 3.378 122.945 119.800 -0.387 0.000 2.296 211 Q HA 0.492 4.728 4.340 -0.173 0.000 0.257 211 Q C 1.214 177.119 176.000 -0.157 0.000 0.942 211 Q CA 0.100 55.533 55.803 -0.617 0.000 0.939 211 Q CB 1.805 30.275 28.738 -0.447 0.000 1.198 211 Q HN 0.859 nan 8.270 nan 0.000 0.429 212 A N 3.964 126.772 122.820 -0.019 0.000 1.903 212 A HA -0.305 3.911 4.320 -0.173 0.000 0.219 212 A C 1.669 179.221 177.584 -0.053 0.000 1.191 212 A CA 2.000 54.083 52.037 0.076 0.000 0.638 212 A CB -0.316 18.875 19.000 0.318 0.000 0.823 212 A HN 0.860 nan 8.150 nan 0.000 0.451 213 Q N -0.481 119.348 119.800 0.047 0.000 2.226 213 Q HA 0.110 4.346 4.340 -0.173 0.000 0.204 213 Q C 2.111 178.104 176.000 -0.013 0.000 0.975 213 Q CA 1.371 57.200 55.803 0.043 0.000 0.866 213 Q CB -0.617 28.162 28.738 0.067 0.000 0.915 213 Q HN 0.685 nan 8.270 nan 0.000 0.440 214 A N -0.439 122.371 122.820 -0.016 0.000 2.121 214 A HA -0.051 4.165 4.320 -0.173 0.000 0.218 214 A C 1.878 179.464 177.584 0.004 0.000 1.154 214 A CA 1.219 53.260 52.037 0.005 0.000 0.679 214 A CB 0.018 19.030 19.000 0.020 0.000 0.795 214 A HN 0.236 nan 8.150 nan 0.000 0.458 215 V N -2.660 117.231 119.914 -0.039 0.000 3.048 215 V HA -0.068 3.948 4.120 -0.173 0.000 0.241 215 V C 1.819 177.811 176.094 -0.170 0.000 1.129 215 V CA 1.186 63.467 62.300 -0.033 0.000 1.128 215 V CB 0.060 31.934 31.823 0.086 0.000 0.849 215 V HN 0.574 nan 8.190 nan 0.000 0.475 216 c N 0.728 119.118 118.600 -0.349 0.000 2.926 216 c HA 0.661 5.127 4.570 -0.173 0.000 0.272 216 c C 1.302 175.280 174.090 -0.187 0.000 1.249 216 c CA -0.060 55.998 56.329 -0.452 0.000 1.691 216 c CB -1.086 40.733 42.510 -1.152 0.000 1.983 216 c HN 0.806 nan 8.230 nan 0.000 0.615 217 G N 1.910 110.662 108.800 -0.081 0.000 2.663 217 G HA2 -0.086 3.770 3.960 -0.173 0.000 0.686 217 G HA3 -0.086 3.770 3.960 -0.173 0.000 0.686 217 G C -1.972 172.951 174.900 0.040 0.000 1.288 217 G CA -0.120 44.974 45.100 -0.011 0.000 0.836 217 G HN -0.035 nan 8.290 nan 0.000 0.584 218 P HA 0.017 nan 4.420 nan 0.000 0.226 218 P C 1.802 179.132 177.300 0.049 0.000 1.153 218 P CA 0.919 64.044 63.100 0.043 0.000 0.777 218 P CB 0.099 31.816 31.700 0.029 0.000 0.794 219 L N -2.386 118.873 121.223 0.061 0.000 2.509 219 L HA 0.149 4.385 4.340 -0.173 0.000 0.222 219 L C 1.171 178.095 176.870 0.090 0.000 1.123 219 L CA -0.115 54.759 54.840 0.057 0.000 0.856 219 L CB -0.571 41.518 42.059 0.049 0.000 0.985 219 L HN -0.109 nan 8.230 nan 0.000 0.456 220 F N 2.006 121.920 119.950 -0.060 0.000 2.466 220 F HA 0.248 4.668 4.527 -0.177 0.000 0.363 220 F C -0.119 175.646 175.800 -0.059 0.000 1.109 220 F CA -0.401 57.550 58.000 -0.083 0.000 1.161 220 F CB 0.491 39.400 39.000 -0.152 0.000 1.117 220 F HN -0.377 nan 8.300 nan 0.000 0.539 221 V N 8.519 128.127 119.914 -0.510 0.000 2.444 221 V HA 0.493 4.509 4.120 -0.173 0.000 0.294 221 V C -0.219 175.563 176.094 -0.521 0.000 1.022 221 V CA -0.750 61.312 62.300 -0.397 0.000 0.850 221 V CB 1.465 33.174 31.823 -0.189 0.000 0.992 221 V HN 0.615 nan 8.190 nan 0.000 0.426 222 I N 1.462 121.806 120.570 -0.376 0.000 2.610 222 I HA 0.649 4.715 4.170 -0.173 0.000 0.289 222 I C -0.351 175.734 176.117 -0.054 0.000 1.163 222 I CA -0.728 60.430 61.300 -0.237 0.000 1.044 222 I CB 2.165 40.024 38.000 -0.235 0.000 1.251 222 I HN 0.600 nan 8.210 nan 0.000 0.424 223 D N 3.884 124.282 120.400 -0.003 0.000 2.348 223 D HA -0.009 4.527 4.640 -0.173 0.000 0.272 223 D C 0.946 177.362 176.300 0.194 0.000 1.237 223 D CA 0.253 54.303 54.000 0.084 0.000 1.042 223 D CB 0.185 41.030 40.800 0.074 0.000 1.117 223 D HN 0.801 nan 8.370 nan 0.000 0.548 224 H N -0.884 118.271 119.070 0.142 0.000 2.387 224 H HA 0.050 4.501 4.556 -0.175 0.000 0.299 224 H C 1.844 177.441 175.328 0.448 0.000 1.090 224 H CA 2.670 58.872 56.048 0.257 0.000 1.332 224 H CB -0.376 29.494 29.762 0.182 0.000 1.386 224 H HN 0.447 nan 8.280 nan 0.000 0.516 225 A N -0.554 122.436 122.820 0.283 0.000 1.930 225 A HA 0.096 4.312 4.320 -0.173 0.000 0.215 225 A C 2.636 180.144 177.584 -0.126 0.000 1.176 225 A CA 0.955 53.011 52.037 0.032 0.000 0.632 225 A CB -0.974 18.029 19.000 0.006 0.000 0.819 225 A HN 0.544 nan 8.150 nan 0.000 0.445 226 G N -0.577 108.212 108.800 -0.018 0.000 2.443 226 G HA2 -0.091 3.765 3.960 -0.173 0.000 0.219 226 G HA3 -0.091 3.765 3.960 -0.173 0.000 0.219 226 G C 1.638 176.544 174.900 0.010 0.000 1.131 226 G CA 1.191 46.269 45.100 -0.036 0.000 0.775 226 G HN 0.460 nan 8.290 nan 0.000 0.547 227 S N -0.070 115.683 115.700 0.088 0.000 2.419 227 S HA -0.070 4.296 4.470 -0.173 0.000 0.233 227 S C 2.037 176.678 174.600 0.068 0.000 1.016 227 S CA 1.003 59.320 58.200 0.195 0.000 0.974 227 S CB -0.080 63.315 63.200 0.324 0.000 0.786 227 S HN 0.308 nan 8.310 nan 0.000 0.492 228 L N 1.585 122.695 121.223 -0.187 0.000 2.130 228 L HA 0.047 4.283 4.340 -0.173 0.000 0.200 228 L C 2.492 179.168 176.870 -0.323 0.000 1.075 228 L CA 1.961 56.498 54.840 -0.504 0.000 0.768 228 L CB -1.036 40.496 42.059 -0.878 0.000 0.933 228 L HN 0.390 nan 8.230 nan 0.000 0.451 229 T N -2.683 111.706 114.554 -0.275 0.000 3.035 229 T HA 0.075 4.321 4.350 -0.173 0.000 0.259 229 T C 1.174 175.792 174.700 -0.136 0.000 1.078 229 T CA 0.386 62.350 62.100 -0.227 0.000 1.132 229 T CB -0.932 67.787 68.868 -0.250 0.000 0.900 229 T HN 0.506 nan 8.240 nan 0.000 0.480 230 S N 1.310 116.984 115.700 -0.042 0.000 2.572 230 S HA -0.006 4.360 4.470 -0.173 0.000 0.262 230 S C 1.256 175.913 174.600 0.095 0.000 1.375 230 S CA 0.005 58.237 58.200 0.053 0.000 0.996 230 S CB 0.631 63.931 63.200 0.167 0.000 0.892 230 S HN 0.377 nan 8.310 nan 0.000 0.562 231 Q N 0.396 120.280 119.800 0.140 0.000 2.172 231 Q HA -0.015 4.221 4.340 -0.173 0.000 0.200 231 Q C 1.548 177.706 176.000 0.264 0.000 0.964 231 Q CA 1.605 57.504 55.803 0.159 0.000 0.855 231 Q CB -0.591 28.223 28.738 0.127 0.000 0.918 231 Q HN 0.821 nan 8.270 nan 0.000 0.444 232 F N 0.159 120.205 119.950 0.161 0.000 2.146 232 F HA -0.084 4.337 4.527 -0.178 0.000 0.298 232 F C 1.991 177.876 175.800 0.142 0.000 1.096 232 F CA 1.697 59.773 58.000 0.128 0.000 1.275 232 F CB -0.527 38.565 39.000 0.153 0.000 1.008 232 F HN 0.034 nan 8.300 nan 0.000 0.480 233 S N -0.554 115.240 115.700 0.157 0.000 2.382 233 S HA -0.241 4.125 4.470 -0.173 0.000 0.228 233 S C 1.769 176.519 174.600 0.251 0.000 1.027 233 S CA 1.358 59.640 58.200 0.136 0.000 0.991 233 S CB -0.870 62.393 63.200 0.105 0.000 0.823 233 S HN 0.656 nan 8.310 nan 0.000 0.469 234 Y N 2.564 122.924 120.300 0.100 0.000 2.163 234 Y HA -0.135 4.311 4.550 -0.173 0.000 0.288 234 Y C 2.168 178.164 175.900 0.160 0.000 1.136 234 Y CA 1.032 59.201 58.100 0.115 0.000 1.147 234 Y CB -0.687 37.691 38.460 -0.136 0.000 0.987 234 Y HN 0.021 nan 8.280 nan 0.000 0.509 235 V N -0.618 119.263 119.914 -0.054 0.000 2.287 235 V HA -0.334 3.682 4.120 -0.173 0.000 0.248 235 V C 2.394 178.402 176.094 -0.143 0.000 1.053 235 V CA 1.906 64.128 62.300 -0.130 0.000 1.027 235 V CB -1.067 30.756 31.823 0.001 0.000 0.646 235 V HN 0.365 nan 8.190 nan 0.000 0.447 236 V N 0.878 120.638 119.914 -0.257 0.000 2.295 236 V HA -0.162 3.854 4.120 -0.173 0.000 0.246 236 V C 2.645 178.696 176.094 -0.072 0.000 1.049 236 V CA 2.196 64.326 62.300 -0.284 0.000 1.024 236 V CB -1.416 30.054 31.823 -0.587 0.000 0.648 236 V HN 0.611 nan 8.190 nan 0.000 0.447 237 G N -0.441 108.412 108.800 0.088 0.000 2.418 237 G HA2 -0.293 3.563 3.960 -0.173 0.000 0.217 237 G HA3 -0.293 3.563 3.960 -0.173 0.000 0.217 237 G C 1.720 176.653 174.900 0.055 0.000 1.158 237 G CA 0.919 46.097 45.100 0.131 0.000 0.771 237 G HN 0.437 nan 8.290 nan 0.000 0.545 238 R N 0.274 120.781 120.500 0.011 0.000 2.081 238 R HA -0.061 4.175 4.340 -0.173 0.000 0.235 238 R C 2.694 178.988 176.300 -0.011 0.000 1.131 238 R CA 1.707 57.771 56.100 -0.061 0.000 0.960 238 R CB -0.442 29.642 30.300 -0.360 0.000 0.856 238 R HN 0.357 nan 8.270 nan 0.000 0.436 239 S N -0.257 115.437 115.700 -0.010 0.000 2.368 239 S HA -0.123 4.243 4.470 -0.173 0.000 0.225 239 S C 1.948 176.563 174.600 0.025 0.000 1.030 239 S CA 1.237 59.456 58.200 0.032 0.000 0.999 239 S CB -0.205 63.059 63.200 0.107 0.000 0.844 239 S HN 0.537 nan 8.310 nan 0.000 0.459 240 A N 1.428 124.247 122.820 -0.001 0.000 1.898 240 A HA 0.090 4.306 4.320 -0.173 0.000 0.216 240 A C 2.205 179.780 177.584 -0.015 0.000 1.181 240 A CA 1.365 53.385 52.037 -0.028 0.000 0.620 240 A CB -0.780 18.162 19.000 -0.095 0.000 0.819 240 A HN 0.580 nan 8.150 nan 0.000 0.442 241 L N -1.309 119.914 121.223 -0.000 0.000 2.141 241 L HA -0.141 4.095 4.340 -0.173 0.000 0.209 241 L C 2.687 179.626 176.870 0.116 0.000 1.094 241 L CA 1.297 56.170 54.840 0.055 0.000 0.763 241 L CB -0.372 41.746 42.059 0.098 0.000 0.908 241 L HN 0.359 nan 8.230 nan 0.000 0.437 242 R N -1.050 119.499 120.500 0.083 0.000 2.254 242 R HA 0.090 4.326 4.340 -0.173 0.000 0.195 242 R C 1.137 177.463 176.300 0.043 0.000 0.957 242 R CA -0.115 56.027 56.100 0.070 0.000 1.024 242 R CB 0.164 30.497 30.300 0.055 0.000 0.952 242 R HN 0.071 nan 8.270 nan 0.000 0.484 243 S N 0.840 116.559 115.700 0.031 0.000 2.558 243 S HA -0.047 4.319 4.470 -0.173 0.000 0.288 243 S C 1.427 176.038 174.600 0.019 0.000 1.318 243 S CA 0.072 58.283 58.200 0.019 0.000 1.056 243 S CB 0.952 64.159 63.200 0.012 0.000 0.853 243 S HN 0.427 nan 8.310 nan 0.000 0.505 244 T N 0.336 114.897 114.554 0.012 0.000 3.088 244 T HA -0.012 4.234 4.350 -0.173 0.000 0.259 244 T C 1.529 176.235 174.700 0.008 0.000 1.122 244 T CA 0.929 63.036 62.100 0.012 0.000 1.095 244 T CB -0.519 68.354 68.868 0.008 0.000 0.930 244 T HN 0.724 nan 8.240 nan 0.000 0.508 245 T N -2.494 112.063 114.554 0.005 0.000 3.060 245 T HA 0.478 4.724 4.350 -0.173 0.000 0.249 245 T C 1.956 176.656 174.700 -0.000 0.000 1.079 245 T CA 0.510 62.611 62.100 0.002 0.000 1.013 245 T CB -0.265 68.603 68.868 -0.000 0.000 0.975 245 T HN 0.778 nan 8.240 nan 0.000 0.518 246 G N 0.824 109.625 108.800 0.002 0.000 2.176 246 G HA2 -0.217 3.639 3.960 -0.173 0.000 0.253 246 G HA3 -0.217 3.639 3.960 -0.173 0.000 0.253 246 G C -0.193 174.697 174.900 -0.018 0.000 0.979 246 G CA 0.169 45.266 45.100 -0.005 0.000 0.641 246 G HN 0.689 nan 8.290 nan 0.000 0.530 247 Q N -0.379 119.414 119.800 -0.012 0.000 2.413 247 Q HA 0.710 4.946 4.340 -0.173 0.000 0.276 247 Q C 0.156 176.158 176.000 0.004 0.000 1.099 247 Q CA -0.429 55.364 55.803 -0.016 0.000 0.814 247 Q CB 2.109 30.839 28.738 -0.013 0.000 1.379 247 Q HN 0.775 nan 8.270 nan 0.000 0.436 248 A N 1.863 124.692 122.820 0.015 0.000 2.511 248 A HA 0.190 4.406 4.320 -0.173 0.000 0.242 248 A C -0.340 177.308 177.584 0.106 0.000 1.069 248 A CA 0.184 52.270 52.037 0.081 0.000 0.763 248 A CB 0.140 19.205 19.000 0.108 0.000 1.001 248 A HN 0.584 nan 8.150 nan 0.000 0.498 249 R N 2.610 123.150 120.500 0.067 0.000 2.346 249 R HA 0.311 4.547 4.340 -0.173 0.000 0.311 249 R C 0.860 176.994 176.300 -0.277 0.000 0.983 249 R CA -0.288 55.784 56.100 -0.046 0.000 0.880 249 R CB 1.324 31.589 30.300 -0.058 0.000 1.100 249 R HN 0.796 nan 8.270 nan 0.000 0.453 250 S N 2.039 117.546 115.700 -0.323 0.000 2.402 250 S HA -0.225 4.141 4.470 -0.173 0.000 0.233 250 S C 1.804 176.017 174.600 -0.645 0.000 1.030 250 S CA 1.624 59.444 58.200 -0.634 0.000 1.003 250 S CB -0.036 63.025 63.200 -0.231 0.000 0.813 250 S HN 0.788 nan 8.310 nan 0.000 0.477 251 A N 1.086 123.698 122.820 -0.347 0.000 2.239 251 A HA -0.025 4.191 4.320 -0.173 0.000 0.209 251 A C 1.225 178.680 177.584 -0.216 0.000 1.171 251 A CA 0.894 52.795 52.037 -0.226 0.000 0.768 251 A CB -0.172 18.753 19.000 -0.125 0.000 0.790 251 A HN 0.287 nan 8.150 nan 0.000 0.478 252 D N -1.869 118.348 120.400 -0.306 0.000 2.360 252 D HA 0.208 4.744 4.640 -0.173 0.000 0.210 252 D C -0.199 176.082 176.300 -0.032 0.000 1.047 252 D CA 0.558 54.480 54.000 -0.131 0.000 0.854 252 D CB 0.177 40.958 40.800 -0.032 0.000 0.936 252 D HN 0.668 nan 8.370 nan 0.000 0.514 253 Y N -1.811 118.493 120.300 0.008 0.000 2.562 253 Y HA 0.744 5.189 4.550 -0.175 0.000 0.345 253 Y C 0.073 176.013 175.900 0.066 0.000 1.045 253 Y CA -1.559 56.561 58.100 0.034 0.000 1.028 253 Y CB 1.205 39.666 38.460 0.001 0.000 1.297 253 Y HN -0.154 nan 8.280 nan 0.000 0.463 254 G N 0.774 109.753 108.800 0.298 0.000 2.706 254 G HA2 0.361 4.217 3.960 -0.173 0.000 0.307 254 G HA3 0.361 4.217 3.960 -0.173 0.000 0.307 254 G C -0.091 174.890 174.900 0.134 0.000 1.307 254 G CA -0.649 44.564 45.100 0.188 0.000 0.790 254 G HN 0.794 nan 8.290 nan 0.000 0.503 255 I N 0.780 121.376 120.570 0.044 0.000 2.248 255 I HA -0.214 3.852 4.170 -0.173 0.000 0.248 255 I C 3.026 179.132 176.117 -0.018 0.000 1.107 255 I CA 2.208 63.492 61.300 -0.027 0.000 1.373 255 I CB -0.538 37.447 38.000 -0.025 0.000 1.055 255 I HN 0.606 nan 8.210 nan 0.000 0.418 256 T N -2.789 111.782 114.554 0.027 0.000 3.007 256 T HA -0.117 4.129 4.350 -0.173 0.000 0.270 256 T C 1.251 175.991 174.700 0.067 0.000 1.107 256 T CA 1.062 63.185 62.100 0.038 0.000 1.118 256 T CB -0.349 68.545 68.868 0.043 0.000 0.889 256 T HN 0.367 nan 8.240 nan 0.000 0.506 257 D N 0.281 120.748 120.400 0.111 0.000 2.339 257 D HA 0.119 4.655 4.640 -0.173 0.000 0.217 257 D C -0.017 176.403 176.300 0.201 0.000 1.050 257 D CA 0.025 54.138 54.000 0.188 0.000 0.856 257 D CB -0.027 40.935 40.800 0.271 0.000 0.922 257 D HN 0.437 nan 8.370 nan 0.000 0.518 258 c N 2.661 121.246 118.600 -0.025 0.000 2.896 258 c HA 0.153 4.619 4.570 -0.173 0.000 0.499 258 c C 0.746 174.835 174.090 -0.002 0.000 1.022 258 c CA -0.903 55.210 56.329 -0.362 0.000 1.127 258 c CB -2.253 39.841 42.510 -0.692 0.000 1.452 258 c HN 0.138 nan 8.230 nan 0.000 0.580 259 N N 2.972 121.802 118.700 0.218 0.000 2.518 259 N HA 0.274 4.910 4.740 -0.173 0.000 0.254 259 N C -1.291 174.422 175.510 0.338 0.000 0.979 259 N CA -2.161 51.041 53.050 0.252 0.000 0.930 259 N CB 1.759 40.339 38.487 0.155 0.000 1.152 259 N HN 0.173 nan 8.380 nan 0.000 0.505 260 P HA -0.038 nan 4.420 nan 0.000 0.230 260 P C 0.278 177.594 177.300 0.026 0.000 1.158 260 P CA 0.496 63.638 63.100 0.070 0.000 0.769 260 P CB 0.623 32.233 31.700 -0.150 0.000 0.807 261 L N 0.525 121.774 121.223 0.043 0.000 2.453 261 L HA 0.276 4.512 4.340 -0.173 0.000 0.261 261 L C -1.947 174.915 176.870 -0.014 0.000 1.179 261 L CA -2.362 52.477 54.840 -0.001 0.000 0.813 261 L CB -0.453 41.604 42.059 -0.003 0.000 1.110 261 L HN -0.244 nan 8.230 nan 0.000 0.466 262 P HA -0.056 nan 4.420 nan 0.000 0.267 262 P C -0.711 176.522 177.300 -0.111 0.000 1.201 262 P CA -0.119 62.922 63.100 -0.100 0.000 0.775 262 P CB 0.409 32.035 31.700 -0.123 0.000 0.854 263 A N 2.807 125.525 122.820 -0.170 0.000 2.609 263 A HA -0.133 4.083 4.320 -0.173 0.000 0.232 263 A C 1.267 178.707 177.584 -0.240 0.000 1.041 263 A CA 0.569 52.464 52.037 -0.236 0.000 0.753 263 A CB -0.764 17.966 19.000 -0.450 0.000 0.966 263 A HN 0.653 nan 8.150 nan 0.000 0.510 264 N N 1.029 119.602 118.700 -0.210 0.000 2.188 264 N HA -0.130 4.506 4.740 -0.173 0.000 0.184 264 N C 0.297 175.680 175.510 -0.211 0.000 1.018 264 N CA 1.242 54.194 53.050 -0.164 0.000 0.858 264 N CB -0.076 38.350 38.487 -0.102 0.000 0.989 264 N HN 0.724 nan 8.380 nan 0.000 0.426 265 D N 0.636 120.836 120.400 -0.333 0.000 2.384 265 D HA 0.000 4.536 4.640 -0.173 0.000 0.222 265 D C 0.340 176.482 176.300 -0.263 0.000 0.976 265 D CA 0.518 54.331 54.000 -0.313 0.000 0.915 265 D CB -0.042 40.485 40.800 -0.455 0.000 0.896 265 D HN 0.289 nan 8.370 nan 0.000 0.523 266 L N 0.433 121.498 121.223 -0.263 0.000 2.439 266 L HA 0.199 4.435 4.340 -0.173 0.000 0.261 266 L C 1.165 177.946 176.870 -0.147 0.000 1.153 266 L CA -0.574 54.139 54.840 -0.211 0.000 0.808 266 L CB 0.819 42.743 42.059 -0.223 0.000 1.126 266 L HN -0.058 nan 8.230 nan 0.000 0.460 267 T N -2.073 112.408 114.554 -0.120 0.000 2.904 267 T HA 0.221 4.467 4.350 -0.173 0.000 0.290 267 T C -1.924 172.725 174.700 -0.086 0.000 1.018 267 T CA -1.707 60.339 62.100 -0.090 0.000 1.075 267 T CB 1.398 70.222 68.868 -0.073 0.000 0.986 267 T HN 0.329 nan 8.240 nan 0.000 0.523 268 P HA -0.157 nan 4.420 nan 0.000 0.217 268 P C 1.408 178.669 177.300 -0.065 0.000 1.151 268 P CA 1.184 64.245 63.100 -0.064 0.000 0.849 268 P CB 0.096 31.765 31.700 -0.051 0.000 0.787 269 E N -0.376 119.788 120.200 -0.061 0.000 2.110 269 E HA -0.238 4.008 4.350 -0.173 0.000 0.193 269 E C 1.919 178.476 176.600 -0.072 0.000 0.988 269 E CA 1.070 57.434 56.400 -0.059 0.000 0.804 269 E CB -0.164 29.505 29.700 -0.051 0.000 0.745 269 E HN 0.309 nan 8.360 nan 0.000 0.458 270 Q N 0.086 119.835 119.800 -0.085 0.000 2.137 270 Q HA -0.078 4.158 4.340 -0.173 0.000 0.198 270 Q C 2.120 178.050 176.000 -0.117 0.000 0.960 270 Q CA 1.053 56.793 55.803 -0.104 0.000 0.847 270 Q CB 0.116 28.782 28.738 -0.120 0.000 0.915 270 Q HN 0.137 nan 8.270 nan 0.000 0.448 271 K N 0.066 120.399 120.400 -0.112 0.000 2.103 271 K HA -0.139 4.077 4.320 -0.173 0.000 0.207 271 K C 2.033 178.575 176.600 -0.097 0.000 1.048 271 K CA 1.359 57.579 56.287 -0.112 0.000 0.930 271 K CB -0.100 32.341 32.500 -0.098 0.000 0.716 271 K HN 0.048 nan 8.250 nan 0.000 0.444 272 V N 1.249 121.113 119.914 -0.082 0.000 2.358 272 V HA -0.244 3.772 4.120 -0.173 0.000 0.246 272 V C 2.353 178.400 176.094 -0.079 0.000 1.047 272 V CA 2.041 64.298 62.300 -0.072 0.000 1.035 272 V CB -0.638 31.149 31.823 -0.060 0.000 0.658 272 V HN 0.356 nan 8.190 nan 0.000 0.452 273 A N 0.031 122.798 122.820 -0.088 0.000 1.898 273 A HA -0.026 4.190 4.320 -0.173 0.000 0.216 273 A C 2.435 179.947 177.584 -0.119 0.000 1.181 273 A CA 1.772 53.752 52.037 -0.096 0.000 0.620 273 A CB -0.785 18.157 19.000 -0.097 0.000 0.819 273 A HN 0.551 nan 8.150 nan 0.000 0.442 274 A N -0.109 122.628 122.820 -0.139 0.000 1.978 274 A HA 0.106 4.322 4.320 -0.173 0.000 0.220 274 A C 2.381 179.872 177.584 -0.154 0.000 1.170 274 A CA 2.105 54.038 52.037 -0.174 0.000 0.636 274 A CB -0.809 18.080 19.000 -0.184 0.000 0.810 274 A HN 1.069 nan 8.150 nan 0.000 0.448 275 A N -1.027 121.723 122.820 -0.116 0.000 2.067 275 A HA 0.432 4.648 4.320 -0.173 0.000 0.217 275 A C 1.960 179.499 177.584 -0.075 0.000 1.156 275 A CA 1.321 53.303 52.037 -0.091 0.000 0.683 275 A CB -0.415 18.541 19.000 -0.074 0.000 0.808 275 A HN 1.066 nan 8.150 nan 0.000 0.455 276 A N -1.003 121.770 122.820 -0.078 0.000 2.460 276 A HA 0.450 4.666 4.320 -0.173 0.000 0.258 276 A C 1.450 178.996 177.584 -0.063 0.000 1.300 276 A CA -0.018 51.983 52.037 -0.061 0.000 0.913 276 A CB -0.434 18.531 19.000 -0.058 0.000 1.031 276 A HN 0.371 nan 8.150 nan 0.000 0.512 277 L N -0.956 120.213 121.223 -0.090 0.000 2.129 277 L HA -0.141 4.095 4.340 -0.173 0.000 0.212 277 L C 1.957 178.824 176.870 -0.004 0.000 1.087 277 L CA 1.611 56.387 54.840 -0.107 0.000 0.757 277 L CB -0.305 41.612 42.059 -0.238 0.000 0.896 277 L HN 0.404 nan 8.230 nan 0.000 0.434 278 L N -1.333 119.914 121.223 0.041 0.000 2.418 278 L HA 0.108 4.344 4.340 -0.173 0.000 0.218 278 L C 2.408 179.299 176.870 0.034 0.000 1.125 278 L CA 1.350 56.250 54.840 0.099 0.000 0.835 278 L CB -0.846 41.281 42.059 0.114 0.000 0.953 278 L HN 0.263 nan 8.230 nan 0.000 0.454 279 A N 0.575 123.394 122.820 -0.002 0.000 1.865 279 A HA -0.132 4.084 4.320 -0.173 0.000 0.217 279 A C 0.059 177.616 177.584 -0.044 0.000 1.191 279 A CA 1.921 53.943 52.037 -0.026 0.000 0.623 279 A CB -1.945 17.034 19.000 -0.035 0.000 0.826 279 A HN 0.360 nan 8.150 nan 0.000 0.444 280 P HA -0.092 nan 4.420 nan 0.000 0.216 280 P C 1.731 178.966 177.300 -0.108 0.000 1.150 280 P CA 1.805 64.851 63.100 -0.090 0.000 0.837 280 P CB -0.136 31.515 31.700 -0.081 0.000 0.786 281 A N 0.300 123.091 122.820 -0.049 0.000 1.865 281 A HA -0.183 4.033 4.320 -0.173 0.000 0.217 281 A C 2.368 179.915 177.584 -0.063 0.000 1.191 281 A CA 2.420 54.434 52.037 -0.038 0.000 0.623 281 A CB -1.684 17.336 19.000 0.034 0.000 0.826 281 A HN 0.199 nan 8.150 nan 0.000 0.444 282 A N -0.270 122.522 122.820 -0.047 0.000 1.908 282 A HA 0.106 4.322 4.320 -0.173 0.000 0.218 282 A C 2.529 180.068 177.584 -0.074 0.000 1.181 282 A CA 2.373 54.378 52.037 -0.053 0.000 0.627 282 A CB -1.092 17.885 19.000 -0.040 0.000 0.818 282 A HN 1.151 nan 8.150 nan 0.000 0.445 283 A N -0.203 122.562 122.820 -0.092 0.000 1.902 283 A HA 0.140 4.356 4.320 -0.173 0.000 0.217 283 A C 2.526 180.025 177.584 -0.142 0.000 1.181 283 A CA 2.224 54.195 52.037 -0.109 0.000 0.623 283 A CB -1.060 17.869 19.000 -0.120 0.000 0.818 283 A HN 1.085 nan 8.150 nan 0.000 0.443 284 A N -0.033 122.664 122.820 -0.204 0.000 1.877 284 A HA -0.094 4.122 4.320 -0.173 0.000 0.216 284 A C 2.141 179.655 177.584 -0.117 0.000 1.186 284 A CA 1.551 53.433 52.037 -0.259 0.000 0.620 284 A CB -0.637 18.125 19.000 -0.396 0.000 0.822 284 A HN 0.497 nan 8.150 nan 0.000 0.443 285 I N -0.315 120.204 120.570 -0.085 0.000 2.163 285 I HA -0.227 3.839 4.170 -0.173 0.000 0.243 285 I C 2.307 178.396 176.117 -0.047 0.000 1.085 285 I CA 1.271 62.539 61.300 -0.053 0.000 1.347 285 I CB -0.326 37.639 38.000 -0.059 0.000 1.044 285 I HN 0.156 nan 8.210 nan 0.000 0.408 286 V N 0.830 120.710 119.914 -0.056 0.000 2.515 286 V HA -0.211 3.805 4.120 -0.173 0.000 0.250 286 V C 2.244 178.317 176.094 -0.036 0.000 1.058 286 V CA 1.907 64.180 62.300 -0.046 0.000 1.064 286 V CB -0.756 31.038 31.823 -0.049 0.000 0.675 286 V HN 0.522 nan 8.190 nan 0.000 0.461 287 A N -0.389 122.405 122.820 -0.044 0.000 2.308 287 A HA 0.517 4.733 4.320 -0.173 0.000 0.217 287 A C 1.286 178.867 177.584 -0.005 0.000 1.216 287 A CA 0.593 52.613 52.037 -0.029 0.000 0.864 287 A CB -0.335 18.638 19.000 -0.044 0.000 0.902 287 A HN 0.489 nan 8.150 nan 0.000 0.499 288 G N 0.534 109.335 108.800 0.001 0.000 2.543 288 G HA2 0.488 4.344 3.960 -0.173 0.000 0.290 288 G HA3 0.488 4.344 3.960 -0.173 0.000 0.290 288 G C -2.496 172.428 174.900 0.039 0.000 1.310 288 G CA -1.394 43.728 45.100 0.036 0.000 1.025 288 G HN 0.166 nan 8.290 nan 0.000 0.502 289 P HA 0.256 nan 4.420 nan 0.000 0.271 289 P C -1.032 176.304 177.300 0.061 0.000 1.218 289 P CA 0.143 63.276 63.100 0.054 0.000 0.780 289 P CB 1.050 32.785 31.700 0.058 0.000 0.901 290 K N 1.777 122.218 120.400 0.068 0.000 2.464 290 K HA 0.389 4.605 4.320 -0.173 0.000 0.253 290 K C -0.222 176.454 176.600 0.125 0.000 0.933 290 K CA -0.724 55.620 56.287 0.096 0.000 0.801 290 K CB 2.584 35.122 32.500 0.064 0.000 1.271 290 K HN 0.509 nan 8.250 nan 0.000 0.430 291 Q N 0.392 120.323 119.800 0.218 0.000 2.501 291 Q HA 0.352 4.588 4.340 -0.173 0.000 0.288 291 Q C -0.495 175.708 176.000 0.339 0.000 1.051 291 Q CA -1.014 54.902 55.803 0.188 0.000 0.788 291 Q CB 1.108 29.893 28.738 0.079 0.000 1.469 291 Q HN 0.554 nan 8.270 nan 0.000 0.416 292 N N -0.206 118.584 118.700 0.150 0.000 2.276 292 N HA 0.164 4.800 4.740 -0.173 0.000 0.212 292 N C -0.512 174.859 175.510 -0.232 0.000 1.127 292 N CA -0.110 53.054 53.050 0.190 0.000 0.834 292 N CB 0.055 38.611 38.487 0.115 0.000 1.014 292 N HN 0.713 nan 8.380 nan 0.000 0.491 293 c N -2.398 115.747 118.600 -0.758 0.000 3.171 293 c HA 0.566 5.032 4.570 -0.173 0.000 0.336 293 c C -0.227 173.000 174.090 -1.438 0.000 1.198 293 c CA -1.563 54.069 56.329 -1.162 0.000 1.319 293 c CB 0.899 43.099 42.510 -0.517 0.000 1.682 293 c HN 0.426 nan 8.230 nan 0.000 0.497 294 E N 2.139 121.610 120.200 -1.214 0.000 2.360 294 E HA 0.414 4.660 4.350 -0.173 0.000 0.269 294 E C -2.282 174.124 176.600 -0.324 0.000 1.022 294 E CA -0.993 55.055 56.400 -0.588 0.000 0.887 294 E CB 0.667 30.243 29.700 -0.206 0.000 0.990 294 E HN 0.520 nan 8.360 nan 0.000 0.426 295 P HA -0.030 nan 4.420 nan 0.000 0.267 295 P C -1.095 176.144 177.300 -0.102 0.000 1.200 295 P CA 0.090 63.118 63.100 -0.120 0.000 0.772 295 P CB 0.462 32.122 31.700 -0.067 0.000 0.855 296 D N 1.802 122.149 120.400 -0.089 0.000 2.414 296 D HA 0.064 4.600 4.640 -0.173 0.000 0.242 296 D C 0.522 176.781 176.300 -0.069 0.000 1.129 296 D CA 0.244 54.199 54.000 -0.075 0.000 0.885 296 D CB 0.440 41.201 40.800 -0.066 0.000 1.198 296 D HN 0.226 nan 8.370 nan 0.000 0.437 297 L N 1.818 123.003 121.223 -0.063 0.000 2.417 297 L HA 0.171 4.407 4.340 -0.173 0.000 0.268 297 L C 1.081 177.866 176.870 -0.141 0.000 1.158 297 L CA -0.330 54.465 54.840 -0.075 0.000 0.819 297 L CB 0.415 42.458 42.059 -0.028 0.000 1.112 297 L HN 0.196 nan 8.230 nan 0.000 0.458 298 M N 2.820 122.260 119.600 -0.266 0.000 2.228 298 M HA 0.152 4.528 4.480 -0.173 0.000 0.326 298 M C -1.349 174.715 176.300 -0.393 0.000 1.122 298 M CA -1.480 53.613 55.300 -0.345 0.000 1.161 298 M CB 0.661 32.984 32.600 -0.462 0.000 1.437 298 M HN 0.293 nan 8.290 nan 0.000 0.465 299 P HA -0.228 nan 4.420 nan 0.000 0.218 299 P C 0.903 178.152 177.300 -0.085 0.000 1.152 299 P CA 1.794 64.828 63.100 -0.109 0.000 0.857 299 P CB -0.306 31.379 31.700 -0.026 0.000 0.787 300 Y N -2.171 118.104 120.300 -0.042 0.000 2.509 300 Y HA 0.286 4.731 4.550 -0.175 0.000 0.293 300 Y C 1.947 177.819 175.900 -0.046 0.000 1.133 300 Y CA 0.563 58.633 58.100 -0.051 0.000 1.283 300 Y CB -1.363 37.029 38.460 -0.115 0.000 1.001 300 Y HN -0.127 nan 8.280 nan 0.000 0.555 301 A N 0.516 123.132 122.820 -0.341 0.000 2.229 301 A HA 0.226 4.442 4.320 -0.173 0.000 0.211 301 A C 2.082 179.710 177.584 0.074 0.000 1.193 301 A CA -0.196 51.738 52.037 -0.171 0.000 0.879 301 A CB -0.208 18.500 19.000 -0.486 0.000 0.911 301 A HN 0.346 nan 8.150 nan 0.000 0.492 302 R N 0.394 120.868 120.500 -0.044 0.000 2.103 302 R HA -0.129 4.107 4.340 -0.173 0.000 0.242 302 R C -0.918 175.360 176.300 -0.038 0.000 1.142 302 R CA 1.895 57.980 56.100 -0.026 0.000 0.960 302 R CB -1.490 28.773 30.300 -0.061 0.000 0.858 302 R HN 0.340 nan 8.270 nan 0.000 0.439 303 P HA -0.143 nan 4.420 nan 0.000 0.221 303 P C 0.374 177.460 177.300 -0.357 0.000 1.145 303 P CA 1.253 64.163 63.100 -0.317 0.000 0.795 303 P CB 0.016 31.398 31.700 -0.530 0.000 0.775 304 F N -1.689 118.304 119.950 0.072 0.000 2.765 304 F HA 0.355 4.779 4.527 -0.172 0.000 0.302 304 F C 1.437 177.295 175.800 0.097 0.000 1.111 304 F CA 0.067 58.128 58.000 0.101 0.000 1.359 304 F CB -0.195 38.910 39.000 0.176 0.000 1.097 304 F HN -0.138 nan 8.300 nan 0.000 0.577 305 A N -0.261 122.671 122.820 0.187 0.000 2.573 305 A HA 0.449 4.665 4.320 -0.173 0.000 0.269 305 A C -0.184 177.444 177.584 0.073 0.000 0.901 305 A CA -0.236 51.887 52.037 0.143 0.000 1.066 305 A CB -0.683 18.413 19.000 0.160 0.000 1.221 305 A HN -0.070 nan 8.150 nan 0.000 0.483 306 V N 0.456 120.395 119.914 0.042 0.000 2.694 306 V HA 0.386 4.402 4.120 -0.173 0.000 0.306 306 V C 1.710 177.817 176.094 0.021 0.000 1.054 306 V CA 1.903 64.210 62.300 0.013 0.000 1.161 306 V CB 0.386 32.203 31.823 -0.009 0.000 0.916 306 V HN 1.481 nan 8.190 nan 0.000 0.490 307 G N 3.633 112.440 108.800 0.012 0.000 2.345 307 G HA2 -0.196 3.660 3.960 -0.173 0.000 0.218 307 G HA3 -0.196 3.660 3.960 -0.173 0.000 0.218 307 G C 0.395 175.305 174.900 0.017 0.000 1.058 307 G CA -0.094 45.014 45.100 0.014 0.000 0.632 307 G HN 0.561 nan 8.290 nan 0.000 0.508 308 K N 0.823 121.240 120.400 0.028 0.000 2.286 308 K HA 0.392 4.608 4.320 -0.173 0.000 0.256 308 K C 0.524 177.129 176.600 0.008 0.000 0.999 308 K CA -0.175 56.130 56.287 0.029 0.000 0.908 308 K CB 0.562 33.091 32.500 0.048 0.000 0.981 308 K HN 0.529 nan 8.250 nan 0.000 0.500 309 R N 0.671 121.172 120.500 0.000 0.000 2.437 309 R HA 0.242 4.478 4.340 -0.173 0.000 0.310 309 R C -0.292 175.970 176.300 -0.063 0.000 0.955 309 R CA -0.181 55.901 56.100 -0.029 0.000 0.851 309 R CB 0.975 31.259 30.300 -0.027 0.000 1.161 309 R HN 0.895 nan 8.270 nan 0.000 0.446 310 T N -1.041 113.461 114.554 -0.086 0.000 2.718 310 T HA 0.204 4.450 4.350 -0.173 0.000 0.267 310 T C 1.342 175.945 174.700 -0.163 0.000 0.957 310 T CA -0.705 61.314 62.100 -0.135 0.000 1.025 310 T CB 0.693 69.501 68.868 -0.100 0.000 1.355 310 T HN 0.618 nan 8.240 nan 0.000 0.572 311 c N 0.842 119.331 118.600 -0.186 0.000 2.413 311 c HA -0.026 4.440 4.570 -0.173 0.000 0.277 311 c C 3.185 177.209 174.090 -0.111 0.000 1.265 311 c CA 1.431 57.658 56.329 -0.170 0.000 1.752 311 c CB -1.566 40.847 42.510 -0.162 0.000 1.998 311 c HN 0.919 nan 8.230 nan 0.000 0.489 312 S N -0.959 114.689 115.700 -0.087 0.000 2.470 312 S HA 0.395 4.761 4.470 -0.173 0.000 0.225 312 S C 0.927 175.494 174.600 -0.055 0.000 1.006 312 S CA 0.878 59.040 58.200 -0.063 0.000 0.934 312 S CB 0.103 63.271 63.200 -0.052 0.000 0.778 312 S HN 0.909 nan 8.310 nan 0.000 0.517 313 G N 0.980 109.744 108.800 -0.060 0.000 2.302 313 G HA2 0.067 3.923 3.960 -0.173 0.000 0.276 313 G HA3 0.067 3.923 3.960 -0.173 0.000 0.276 313 G C -1.243 173.634 174.900 -0.039 0.000 1.316 313 G CA -1.102 43.970 45.100 -0.047 0.000 0.988 313 G HN 0.050 nan 8.290 nan 0.000 0.479 314 I N 0.967 121.520 120.570 -0.028 0.000 2.815 314 I HA 0.182 4.248 4.170 -0.173 0.000 0.291 314 I C 1.183 177.288 176.117 -0.021 0.000 1.209 314 I CA -0.049 61.239 61.300 -0.020 0.000 1.431 314 I CB 0.667 38.659 38.000 -0.014 0.000 1.351 314 I HN 0.315 nan 8.210 nan 0.000 0.585 315 V N 6.408 126.314 119.914 -0.014 0.000 2.461 315 V HA 0.352 4.368 4.120 -0.173 0.000 0.275 315 V C 0.463 176.547 176.094 -0.016 0.000 1.047 315 V CA -0.349 61.942 62.300 -0.015 0.000 0.955 315 V CB 1.074 32.896 31.823 -0.001 0.000 0.988 315 V HN 0.970 nan 8.190 nan 0.000 0.471 316 T N 3.405 117.944 114.554 -0.025 0.000 2.893 316 T HA 0.660 4.906 4.350 -0.173 0.000 0.293 316 T C -2.511 172.164 174.700 -0.042 0.000 1.027 316 T CA -1.850 60.231 62.100 -0.030 0.000 0.988 316 T CB 1.821 70.672 68.868 -0.027 0.000 1.043 316 T HN 0.400 nan 8.240 nan 0.000 0.461 317 P HA 0.000 nan 4.420 nan 0.000 0.216 317 P CA 0.000 63.057 63.100 -0.071 0.000 0.800 317 P CB 0.000 31.650 31.700 -0.083 0.000 0.726