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 3lm9_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXLGGIEAGG TKFVCAVGRE DGTIIDRIEF PTKXPDETIE KVIQYFSQFS DATA SEQUENCE LQAIGIGSFG PVDNDKTSQT YGTITATPKA GWRHYPFLQT VKNEXKIPVG DATA SEQUENCE FSTDVNAAAL GEFLFGEAKG LDSCLYITIG TGIGAGAIVE GRLLQGLSHP DATA SEQUENCE EXGHIYIRRH PDDVYQGKCP YHGDCFEGLA SGPAIEARWG KKAADLSDIA DATA SEQUENCE QVWELEGYYI AQALAQYILI LAPXXIILGG GVXQQKQVFS YIYQYVPKIX DATA SEQUENCE NSYLDFSELS DDISDYIVPP RLGSNAGIIG TLVLAHQALQ AEAA 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.580 177.584 -0.007 0.000 1.274 0 A CA 0.000 52.041 52.037 0.007 0.000 0.836 0 A CB 0.000 19.003 19.000 0.005 0.000 0.831 3 G N -0.100 108.561 108.800 -0.231 0.000 2.400 3 G HA2 0.750 4.711 3.960 0.001 0.000 0.333 3 G HA3 0.750 4.711 3.960 0.001 0.000 0.333 3 G C -0.662 174.187 174.900 -0.085 0.000 1.143 3 G CA -0.269 44.647 45.100 -0.307 0.000 0.914 3 G HN 0.809 nan 8.290 nan 0.000 0.480 4 G N -0.378 108.507 108.800 0.142 0.000 2.571 4 G HA2 0.606 4.567 3.960 0.001 0.000 0.304 4 G HA3 0.606 4.567 3.960 0.001 0.000 0.304 4 G C -1.061 174.015 174.900 0.294 0.000 1.314 4 G CA -0.677 44.516 45.100 0.155 0.000 0.975 4 G HN 0.661 nan 8.290 nan 0.000 0.485 5 I N 0.860 121.538 120.570 0.180 0.000 2.439 5 I HA 0.300 4.471 4.170 0.001 0.000 0.285 5 I C -0.383 175.687 176.117 -0.078 0.000 1.021 5 I CA -0.539 60.835 61.300 0.123 0.000 1.091 5 I CB 2.442 40.590 38.000 0.247 0.000 1.242 5 I HN 0.480 nan 8.210 nan 0.000 0.439 6 E N 5.882 125.982 120.200 -0.167 0.000 2.035 6 E HA 0.531 4.882 4.350 0.001 0.000 0.271 6 E C -0.510 175.821 176.600 -0.449 0.000 0.953 6 E CA -0.632 55.624 56.400 -0.240 0.000 0.777 6 E CB 1.136 30.731 29.700 -0.175 0.000 1.104 6 E HN 0.736 nan 8.360 nan 0.000 0.408 7 A N 3.864 126.347 122.820 -0.561 0.000 2.350 7 A HA 0.546 4.867 4.320 0.001 0.000 0.293 7 A C 0.322 177.719 177.584 -0.311 0.000 1.231 7 A CA 0.081 51.539 52.037 -0.966 0.000 0.883 7 A CB 0.766 19.389 19.000 -0.628 0.000 1.133 7 A HN 0.635 nan 8.150 nan 0.000 0.533 8 G N 0.737 109.391 108.800 -0.244 0.000 2.537 8 G HA2 0.474 4.435 3.960 0.001 0.000 0.323 8 G HA3 0.474 4.435 3.960 0.001 0.000 0.323 8 G C 0.839 175.611 174.900 -0.213 0.000 1.207 8 G CA -0.037 45.013 45.100 -0.084 0.000 0.976 8 G HN 0.922 nan 8.290 nan 0.000 0.487 9 G N -1.101 107.346 108.800 -0.588 0.000 2.484 9 G HA2 0.032 3.993 3.960 0.001 0.000 0.218 9 G HA3 0.032 3.993 3.960 0.001 0.000 0.218 9 G C 1.255 175.969 174.900 -0.310 0.000 1.130 9 G CA 1.716 46.369 45.100 -0.745 0.000 0.784 9 G HN 0.584 nan 8.290 nan 0.000 0.543 10 T N -0.521 113.924 114.554 -0.182 0.000 3.042 10 T HA 0.186 4.537 4.350 0.001 0.000 0.245 10 T C 0.755 175.441 174.700 -0.023 0.000 1.029 10 T CA 0.632 62.681 62.100 -0.084 0.000 1.120 10 T CB 0.226 69.049 68.868 -0.073 0.000 0.917 10 T HN 0.530 nan 8.240 nan 0.000 0.467 11 K N -0.046 120.345 120.400 -0.016 0.000 2.512 11 K HA 0.594 4.915 4.320 0.001 0.000 0.263 11 K C -1.831 174.814 176.600 0.076 0.000 0.966 11 K CA -0.853 55.446 56.287 0.020 0.000 0.851 11 K CB 1.408 33.882 32.500 -0.044 0.000 1.395 11 K HN -0.151 nan 8.250 nan 0.000 0.440 12 F N 1.008 120.753 119.950 -0.342 0.000 2.422 12 F HA 0.427 4.955 4.527 0.001 0.000 0.333 12 F C -0.368 175.090 175.800 -0.571 0.000 1.095 12 F CA -0.850 56.885 58.000 -0.442 0.000 1.038 12 F CB 2.143 40.783 39.000 -0.600 0.000 1.156 12 F HN 0.192 nan 8.300 nan 0.000 0.483 13 V N 3.308 123.051 119.914 -0.285 0.000 2.444 13 V HA 0.389 4.510 4.120 0.001 0.000 0.294 13 V C -0.627 175.349 176.094 -0.197 0.000 1.022 13 V CA -0.782 61.360 62.300 -0.263 0.000 0.850 13 V CB 1.402 33.123 31.823 -0.170 0.000 0.992 13 V HN 0.846 nan 8.190 nan 0.000 0.426 14 C N 3.854 123.013 119.300 -0.235 0.000 2.397 14 C HA 1.008 5.469 4.460 0.001 0.000 0.343 14 C C 0.530 175.510 174.990 -0.016 0.000 1.188 14 C CA -0.497 58.469 59.018 -0.086 0.000 1.992 14 C CB 0.969 28.560 27.740 -0.248 0.000 2.358 14 C HN 1.050 nan 8.230 nan 0.000 0.518 15 A N 1.342 124.327 122.820 0.274 0.000 2.606 15 A HA 0.849 5.170 4.320 0.001 0.000 0.293 15 A C -1.572 176.201 177.584 0.315 0.000 1.082 15 A CA -0.345 51.843 52.037 0.250 0.000 0.685 15 A CB 1.028 20.085 19.000 0.096 0.000 1.284 15 A HN 0.682 nan 8.150 nan 0.000 0.408 16 V N 0.381 120.343 119.914 0.080 0.000 2.680 16 V HA 0.893 5.013 4.120 0.001 0.000 0.309 16 V C 0.630 176.651 176.094 -0.121 0.000 1.052 16 V CA 0.602 62.812 62.300 -0.149 0.000 0.908 16 V CB 1.701 33.120 31.823 -0.673 0.000 1.001 16 V HN 1.777 nan 8.190 nan 0.000 0.431 17 G N 4.132 112.866 108.800 -0.110 0.000 2.561 17 G HA2 0.586 4.546 3.960 0.001 0.000 0.310 17 G HA3 0.586 4.546 3.960 0.001 0.000 0.310 17 G C -1.607 173.242 174.900 -0.085 0.000 1.292 17 G CA -0.888 44.160 45.100 -0.087 0.000 0.811 17 G HN 0.528 nan 8.290 nan 0.000 0.482 18 R N -0.357 120.086 120.500 -0.095 0.000 2.902 18 R HA 0.362 4.703 4.340 0.001 0.000 0.258 18 R C 0.941 177.164 176.300 -0.127 0.000 1.071 18 R CA -0.389 55.650 56.100 -0.101 0.000 1.024 18 R CB 1.866 32.106 30.300 -0.100 0.000 1.184 18 R HN 0.845 nan 8.270 nan 0.000 0.492 19 E N 0.413 120.517 120.200 -0.161 0.000 2.338 19 E HA -0.171 4.179 4.350 0.001 0.000 0.197 19 E C 0.388 176.923 176.600 -0.109 0.000 1.007 19 E CA 1.331 57.595 56.400 -0.227 0.000 0.849 19 E CB -0.048 29.272 29.700 -0.634 0.000 0.774 19 E HN 0.593 nan 8.360 nan 0.000 0.506 20 D N 0.299 120.599 120.400 -0.166 0.000 2.363 20 D HA 0.019 4.660 4.640 0.001 0.000 0.226 20 D C 1.402 177.239 176.300 -0.771 0.000 1.020 20 D CA 0.753 54.600 54.000 -0.255 0.000 0.892 20 D CB 0.279 40.973 40.800 -0.177 0.000 0.900 20 D HN 0.364 nan 8.370 nan 0.000 0.531 21 G N -0.535 107.910 108.800 -0.591 0.000 2.194 21 G HA2 -0.253 3.708 3.960 0.001 0.000 0.236 21 G HA3 -0.253 3.708 3.960 0.001 0.000 0.236 21 G C 0.408 175.085 174.900 -0.372 0.000 0.987 21 G CA 0.180 44.882 45.100 -0.663 0.000 0.635 21 G HN 0.456 nan 8.290 nan 0.000 0.520 22 T N 1.491 115.875 114.554 -0.283 0.000 2.928 22 T HA 0.447 4.798 4.350 0.001 0.000 0.305 22 T C 0.783 175.411 174.700 -0.121 0.000 1.035 22 T CA 0.385 62.381 62.100 -0.174 0.000 1.145 22 T CB 1.296 70.083 68.868 -0.135 0.000 0.963 22 T HN 0.335 nan 8.240 nan 0.000 0.545 23 I N 3.536 124.054 120.570 -0.086 0.000 2.325 23 I HA 0.232 4.403 4.170 0.001 0.000 0.291 23 I C 1.153 177.250 176.117 -0.034 0.000 1.019 23 I CA -0.186 61.083 61.300 -0.052 0.000 1.302 23 I CB 0.992 38.972 38.000 -0.033 0.000 1.401 23 I HN 0.688 nan 8.210 nan 0.000 0.485 24 I N 3.602 124.151 120.570 -0.035 0.000 2.494 24 I HA 0.074 4.244 4.170 0.001 0.000 0.250 24 I C 0.344 176.479 176.117 0.029 0.000 1.112 24 I CA 0.900 62.193 61.300 -0.013 0.000 1.438 24 I CB 0.220 38.196 38.000 -0.040 0.000 1.111 24 I HN 0.638 nan 8.210 nan 0.000 0.431 25 D N -0.417 120.002 120.400 0.031 0.000 2.654 25 D HA 0.426 5.067 4.640 0.001 0.000 0.231 25 D C -1.130 175.264 176.300 0.156 0.000 1.239 25 D CA -0.710 53.365 54.000 0.124 0.000 0.790 25 D CB 1.443 42.374 40.800 0.218 0.000 1.480 25 D HN 0.074 nan 8.370 nan 0.000 0.442 26 R N 1.964 122.560 120.500 0.160 0.000 2.710 26 R HA 0.782 5.123 4.340 0.001 0.000 0.270 26 R C -1.667 174.603 176.300 -0.051 0.000 1.021 26 R CA -1.001 55.135 56.100 0.060 0.000 0.889 26 R CB 1.165 31.467 30.300 0.004 0.000 1.243 26 R HN 0.476 nan 8.270 nan 0.000 0.464 27 I N 0.472 120.876 120.570 -0.277 0.000 2.994 27 I HA 0.400 4.570 4.170 0.001 0.000 0.306 27 I C -1.430 174.538 176.117 -0.248 0.000 1.195 27 I CA -0.716 60.426 61.300 -0.264 0.000 1.001 27 I CB 2.677 40.399 38.000 -0.464 0.000 1.244 27 I HN 0.958 nan 8.210 nan 0.000 0.437 28 E N 4.736 124.850 120.200 -0.143 0.000 2.393 28 E HA 0.688 5.039 4.350 0.001 0.000 0.273 28 E C -1.838 174.717 176.600 -0.074 0.000 0.918 28 E CA -0.640 55.612 56.400 -0.247 0.000 0.773 28 E CB 2.566 32.163 29.700 -0.171 0.000 1.275 28 E HN 0.429 nan 8.360 nan 0.000 0.451 29 F N -3.075 116.872 119.950 -0.004 0.000 2.693 29 F HA 0.554 5.082 4.527 0.002 0.000 0.309 29 F C -3.069 172.738 175.800 0.012 0.000 1.129 29 F CA -2.904 55.089 58.000 -0.012 0.000 0.948 29 F CB 0.341 39.317 39.000 -0.040 0.000 1.315 29 F HN 0.171 nan 8.300 nan 0.000 0.447 30 P HA 0.143 nan 4.420 nan 0.000 0.265 30 P C -0.456 176.934 177.300 0.149 0.000 1.193 30 P CA 0.102 63.278 63.100 0.126 0.000 0.765 30 P CB 0.622 32.376 31.700 0.091 0.000 0.823 31 T N 4.021 118.637 114.554 0.104 0.000 2.799 31 T HA 0.175 4.526 4.350 0.001 0.000 0.296 31 T C 0.302 175.070 174.700 0.113 0.000 0.947 31 T CA 0.121 62.277 62.100 0.092 0.000 1.141 31 T CB 0.137 69.061 68.868 0.093 0.000 0.891 31 T HN 0.290 nan 8.240 nan 0.000 0.533 35 D N 1.268 121.326 120.400 -0.569 0.000 2.104 35 D HA -0.148 4.493 4.640 0.001 0.000 0.194 35 D C 1.624 177.821 176.300 -0.171 0.000 0.994 35 D CA 1.690 55.545 54.000 -0.242 0.000 0.830 35 D CB 0.071 40.785 40.800 -0.145 0.000 0.959 35 D HN 0.561 nan 8.370 nan 0.000 0.452 36 E N 0.048 120.134 120.200 -0.189 0.000 2.216 36 E HA -0.051 4.300 4.350 0.001 0.000 0.192 36 E C 1.885 178.383 176.600 -0.169 0.000 0.988 36 E CA 0.693 57.003 56.400 -0.150 0.000 0.834 36 E CB -0.716 28.907 29.700 -0.129 0.000 0.772 36 E HN 0.188 nan 8.360 nan 0.000 0.479 37 T N 1.740 116.185 114.554 -0.182 0.000 2.770 37 T HA -0.036 4.315 4.350 0.001 0.000 0.263 37 T C 1.866 176.494 174.700 -0.120 0.000 1.039 37 T CA 0.721 62.710 62.100 -0.184 0.000 1.142 37 T CB -0.057 68.686 68.868 -0.208 0.000 0.868 37 T HN 0.011 nan 8.240 nan 0.000 0.435 38 I N 1.601 122.141 120.570 -0.049 0.000 2.315 38 I HA -0.057 4.114 4.170 0.001 0.000 0.248 38 I C 2.456 178.629 176.117 0.093 0.000 1.117 38 I CA 0.715 62.092 61.300 0.129 0.000 1.404 38 I CB -1.040 37.088 38.000 0.213 0.000 1.071 38 I HN 0.369 nan 8.210 nan 0.000 0.419 39 E N 1.144 121.345 120.200 0.002 0.000 2.085 39 E HA -0.255 4.096 4.350 0.001 0.000 0.194 39 E C 2.065 178.624 176.600 -0.068 0.000 0.994 39 E CA 1.343 57.734 56.400 -0.015 0.000 0.801 39 E CB 0.054 29.725 29.700 -0.048 0.000 0.743 39 E HN 0.436 nan 8.360 nan 0.000 0.453 40 K N 0.107 120.386 120.400 -0.202 0.000 2.147 40 K HA -0.114 4.206 4.320 0.001 0.000 0.205 40 K C 2.168 178.653 176.600 -0.190 0.000 1.049 40 K CA 1.169 57.218 56.287 -0.397 0.000 0.936 40 K CB 0.031 31.891 32.500 -1.066 0.000 0.722 40 K HN 0.083 nan 8.250 nan 0.000 0.446 41 V N 1.918 121.864 119.914 0.053 0.000 2.270 41 V HA -0.246 3.875 4.120 0.001 0.000 0.245 41 V C 2.237 178.410 176.094 0.133 0.000 1.043 41 V CA 1.422 63.846 62.300 0.206 0.000 1.014 41 V CB -0.351 31.707 31.823 0.392 0.000 0.645 41 V HN 0.227 nan 8.190 nan 0.000 0.447 42 I N 0.060 120.745 120.570 0.191 0.000 2.208 42 I HA -0.274 3.897 4.170 0.001 0.000 0.245 42 I C 2.575 178.788 176.117 0.160 0.000 1.097 42 I CA 1.608 63.039 61.300 0.220 0.000 1.363 42 I CB -1.509 36.593 38.000 0.170 0.000 1.051 42 I HN 0.457 nan 8.210 nan 0.000 0.413 43 Q N -0.581 119.272 119.800 0.088 0.000 2.124 43 Q HA -0.253 4.088 4.340 0.001 0.000 0.202 43 Q C 2.288 178.354 176.000 0.110 0.000 0.977 43 Q CA 1.798 57.639 55.803 0.065 0.000 0.850 43 Q CB -0.405 28.336 28.738 0.004 0.000 0.901 43 Q HN 0.565 nan 8.270 nan 0.000 0.429 44 Y N 0.106 120.402 120.300 -0.006 0.000 2.163 44 Y HA -0.163 4.387 4.550 0.002 0.000 0.288 44 Y C 1.551 177.582 175.900 0.218 0.000 1.136 44 Y CA 1.365 59.489 58.100 0.040 0.000 1.147 44 Y CB -0.375 38.058 38.460 -0.044 0.000 0.987 44 Y HN 0.022 nan 8.280 nan 0.000 0.509 45 F N 0.196 120.239 119.950 0.154 0.000 2.365 45 F HA -0.154 4.374 4.527 0.001 0.000 0.300 45 F C 2.613 178.471 175.800 0.096 0.000 1.090 45 F CA 0.601 58.670 58.000 0.116 0.000 1.408 45 F CB -0.325 38.782 39.000 0.178 0.000 1.060 45 F HN 0.207 nan 8.300 nan 0.000 0.534 46 S N -0.035 115.789 115.700 0.207 0.000 2.469 46 S HA -0.269 4.202 4.470 0.001 0.000 0.238 46 S C 1.745 176.341 174.600 -0.007 0.000 0.998 46 S CA 1.058 59.319 58.200 0.102 0.000 0.957 46 S CB -0.567 62.672 63.200 0.064 0.000 0.764 46 S HN 0.629 nan 8.310 nan 0.000 0.514 47 Q N -0.376 119.345 119.800 -0.133 0.000 2.435 47 Q HA 0.180 4.521 4.340 0.001 0.000 0.207 47 Q C -0.610 175.066 176.000 -0.540 0.000 0.956 47 Q CA 0.318 55.876 55.803 -0.408 0.000 0.917 47 Q CB 0.058 28.410 28.738 -0.642 0.000 0.997 47 Q HN 0.625 nan 8.270 nan 0.000 0.497 48 F N -0.191 119.743 119.950 -0.026 0.000 2.556 48 F HA 0.404 4.932 4.527 0.001 0.000 0.327 48 F C -0.138 175.654 175.800 -0.013 0.000 1.059 48 F CA -1.190 56.796 58.000 -0.023 0.000 0.953 48 F CB 2.182 41.164 39.000 -0.030 0.000 1.227 48 F HN -0.294 nan 8.300 nan 0.000 0.478 49 S N 2.949 118.758 115.700 0.183 0.000 2.423 49 S HA 0.572 5.043 4.470 0.001 0.000 0.317 49 S C -0.558 174.087 174.600 0.074 0.000 1.065 49 S CA -0.575 57.682 58.200 0.094 0.000 1.111 49 S CB -0.017 63.219 63.200 0.060 0.000 0.968 49 S HN 0.321 nan 8.310 nan 0.000 0.474 50 L N 2.951 124.196 121.223 0.037 0.000 2.331 50 L HA 0.449 4.790 4.340 0.001 0.000 0.275 50 L C 0.887 177.743 176.870 -0.024 0.000 1.022 50 L CA -0.677 54.147 54.840 -0.026 0.000 0.812 50 L CB 1.424 43.408 42.059 -0.125 0.000 1.257 50 L HN 0.421 nan 8.230 nan 0.000 0.435 51 Q N 1.344 121.128 119.800 -0.026 0.000 2.339 51 Q HA 0.391 4.732 4.340 0.001 0.000 0.205 51 Q C -0.220 175.768 176.000 -0.021 0.000 0.925 51 Q CA 0.434 56.230 55.803 -0.011 0.000 0.898 51 Q CB 0.927 29.670 28.738 0.009 0.000 1.013 51 Q HN 0.714 nan 8.270 nan 0.000 0.504 52 A N -0.672 122.120 122.820 -0.047 0.000 2.586 52 A HA 0.683 5.004 4.320 0.001 0.000 0.291 52 A C -1.617 175.907 177.584 -0.100 0.000 1.062 52 A CA -0.650 51.359 52.037 -0.048 0.000 0.666 52 A CB 0.917 19.912 19.000 -0.008 0.000 1.281 52 A HN 0.095 nan 8.150 nan 0.000 0.421 53 I N 0.055 120.573 120.570 -0.085 0.000 2.828 53 I HA 0.668 4.839 4.170 0.001 0.000 0.302 53 I C 0.381 176.479 176.117 -0.032 0.000 1.101 53 I CA -0.790 60.444 61.300 -0.111 0.000 1.031 53 I CB 2.734 40.652 38.000 -0.136 0.000 1.231 53 I HN 0.883 nan 8.210 nan 0.000 0.427 54 G N 4.912 113.702 108.800 -0.016 0.000 2.566 54 G HA2 0.774 4.735 3.960 0.001 0.000 0.311 54 G HA3 0.774 4.735 3.960 0.001 0.000 0.311 54 G C -1.233 173.650 174.900 -0.029 0.000 1.322 54 G CA -0.400 44.692 45.100 -0.013 0.000 0.969 54 G HN 0.419 nan 8.290 nan 0.000 0.490 55 I N 1.594 122.108 120.570 -0.093 0.000 2.362 55 I HA 0.485 4.655 4.170 0.001 0.000 0.289 55 I C 0.537 176.428 176.117 -0.378 0.000 0.994 55 I CA -0.749 60.427 61.300 -0.206 0.000 1.158 55 I CB 2.305 40.130 38.000 -0.292 0.000 1.315 55 I HN 0.540 nan 8.210 nan 0.000 0.451 56 G N 3.695 112.298 108.800 -0.327 0.000 2.468 56 G HA2 0.473 4.434 3.960 0.001 0.000 0.315 56 G HA3 0.473 4.434 3.960 0.001 0.000 0.315 56 G C -0.885 173.798 174.900 -0.362 0.000 1.203 56 G CA -0.262 44.618 45.100 -0.366 0.000 0.962 56 G HN 0.484 nan 8.290 nan 0.000 0.476 57 S N 1.744 117.171 115.700 -0.456 0.000 2.537 57 S HA 0.706 5.177 4.470 0.001 0.000 0.301 57 S C 0.120 174.560 174.600 -0.266 0.000 1.092 57 S CA -0.906 57.090 58.200 -0.340 0.000 1.048 57 S CB 0.457 63.446 63.200 -0.352 0.000 1.053 57 S HN 0.691 nan 8.310 nan 0.000 0.501 58 F N 2.540 122.393 119.950 -0.162 0.000 2.595 58 F HA 0.638 5.165 4.527 0.002 0.000 0.359 58 F C 0.661 176.435 175.800 -0.043 0.000 1.147 58 F CA 0.015 57.950 58.000 -0.108 0.000 1.341 58 F CB -0.176 38.763 39.000 -0.101 0.000 1.104 58 F HN 0.574 nan 8.300 nan 0.000 0.603 59 G N 1.613 110.446 108.800 0.056 0.000 3.251 59 G HA2 0.634 4.595 3.960 0.001 0.000 0.248 59 G HA3 0.634 4.595 3.960 0.001 0.000 0.248 59 G C -3.116 171.908 174.900 0.207 0.000 1.320 59 G CA -1.872 43.256 45.100 0.046 0.000 0.982 59 G HN 0.550 nan 8.290 nan 0.000 0.575 60 P HA 0.317 nan 4.420 nan 0.000 0.267 60 P C -0.148 177.311 177.300 0.265 0.000 1.200 60 P CA -0.097 63.183 63.100 0.300 0.000 0.772 60 P CB 1.181 32.980 31.700 0.165 0.000 0.855 61 V N -1.185 118.977 119.914 0.415 0.000 3.102 61 V HA 0.594 4.715 4.120 0.001 0.000 0.312 61 V C -0.704 175.611 176.094 0.369 0.000 1.135 61 V CA -0.967 61.520 62.300 0.313 0.000 1.022 61 V CB 2.349 34.329 31.823 0.261 0.000 1.056 61 V HN 0.280 nan 8.190 nan 0.000 0.436 62 D N 2.221 122.797 120.400 0.294 0.000 2.411 62 D HA 0.237 4.878 4.640 0.001 0.000 0.225 62 D C 0.055 176.574 176.300 0.365 0.000 1.156 62 D CA 0.323 54.478 54.000 0.258 0.000 0.874 62 D CB 0.361 41.266 40.800 0.175 0.000 1.034 62 D HN 0.808 nan 8.370 nan 0.000 0.502 63 N N 3.551 122.497 118.700 0.409 0.000 2.328 63 N HA -0.025 4.716 4.740 0.001 0.000 0.247 63 N C -0.773 174.933 175.510 0.328 0.000 1.165 63 N CA -0.369 52.977 53.050 0.494 0.000 0.873 63 N CB 0.381 39.106 38.487 0.396 0.000 1.125 63 N HN 0.270 nan 8.380 nan 0.000 0.513 64 D N 1.287 121.820 120.400 0.222 0.000 2.396 64 D HA 0.133 4.774 4.640 0.001 0.000 0.225 64 D C 0.877 177.001 176.300 -0.293 0.000 1.121 64 D CA -0.165 53.833 54.000 -0.003 0.000 0.853 64 D CB 1.136 41.949 40.800 0.022 0.000 1.043 64 D HN 0.023 nan 8.370 nan 0.000 0.500 65 K N 1.027 121.048 120.400 -0.633 0.000 2.218 65 K HA -0.140 4.181 4.320 0.001 0.000 0.205 65 K C 1.562 177.820 176.600 -0.570 0.000 1.046 65 K CA 1.577 57.196 56.287 -1.114 0.000 0.933 65 K CB 0.025 32.149 32.500 -0.628 0.000 0.728 65 K HN 0.489 nan 8.250 nan 0.000 0.454 66 T N -2.637 111.746 114.554 -0.286 0.000 3.144 66 T HA 0.093 4.444 4.350 0.001 0.000 0.249 66 T C 0.482 175.136 174.700 -0.077 0.000 1.089 66 T CA -0.476 61.537 62.100 -0.146 0.000 0.989 66 T CB 0.379 69.191 68.868 -0.093 0.000 0.992 66 T HN -0.073 nan 8.240 nan 0.000 0.540 67 S N 0.151 115.818 115.700 -0.055 0.000 2.525 67 S HA 0.324 4.795 4.470 0.001 0.000 0.290 67 S C 1.123 175.758 174.600 0.058 0.000 1.152 67 S CA -0.662 57.551 58.200 0.022 0.000 1.072 67 S CB 1.553 64.791 63.200 0.063 0.000 1.027 67 S HN 0.435 nan 8.310 nan 0.000 0.500 68 Q N 1.394 121.223 119.800 0.050 0.000 2.226 68 Q HA -0.084 4.257 4.340 0.001 0.000 0.204 68 Q C 1.385 177.423 176.000 0.063 0.000 0.975 68 Q CA 1.772 57.606 55.803 0.052 0.000 0.866 68 Q CB -0.129 28.635 28.738 0.043 0.000 0.915 68 Q HN 0.908 nan 8.270 nan 0.000 0.440 69 T N -2.944 111.662 114.554 0.088 0.000 3.223 69 T HA 0.048 4.398 4.350 0.001 0.000 0.259 69 T C 0.007 174.739 174.700 0.054 0.000 1.015 69 T CA -0.553 61.595 62.100 0.079 0.000 0.908 69 T CB -0.287 68.675 68.868 0.157 0.000 1.054 69 T HN 0.107 nan 8.240 nan 0.000 0.567 70 Y N 2.780 123.032 120.300 -0.079 0.000 2.895 70 Y HA 0.312 4.863 4.550 0.001 0.000 0.334 70 Y C 1.325 177.026 175.900 -0.331 0.000 1.261 70 Y CA 0.738 58.749 58.100 -0.149 0.000 1.560 70 Y CB -0.492 37.894 38.460 -0.124 0.000 1.253 70 Y HN 0.579 nan 8.280 nan 0.000 0.582 71 G N 3.595 111.696 108.800 -1.165 0.000 2.149 71 G HA2 -0.196 3.765 3.960 0.001 0.000 0.235 71 G HA3 -0.196 3.765 3.960 0.001 0.000 0.235 71 G C -0.048 174.355 174.900 -0.827 0.000 1.018 71 G CA 0.299 44.266 45.100 -1.889 0.000 0.728 71 G HN 1.293 nan 8.290 nan 0.000 0.508 72 T N -1.991 112.384 114.554 -0.298 0.000 2.924 72 T HA 0.748 5.098 4.350 0.001 0.000 0.291 72 T C 0.193 175.014 174.700 0.202 0.000 1.045 72 T CA -1.033 61.092 62.100 0.043 0.000 1.015 72 T CB 2.316 71.210 68.868 0.043 0.000 1.103 72 T HN 0.485 nan 8.240 nan 0.000 0.496 73 I N 2.882 123.625 120.570 0.288 0.000 2.396 73 I HA 0.184 4.355 4.170 0.001 0.000 0.289 73 I C 1.717 177.975 176.117 0.234 0.000 1.056 73 I CA -0.435 61.000 61.300 0.225 0.000 1.365 73 I CB 1.489 39.587 38.000 0.164 0.000 1.407 73 I HN 1.025 nan 8.210 nan 0.000 0.509 74 T N 1.960 116.637 114.554 0.204 0.000 3.037 74 T HA 0.386 4.737 4.350 0.001 0.000 0.252 74 T C 0.484 175.284 174.700 0.167 0.000 1.073 74 T CA -0.009 62.201 62.100 0.183 0.000 1.091 74 T CB 0.377 69.335 68.868 0.150 0.000 0.935 74 T HN 0.608 nan 8.240 nan 0.000 0.488 75 A N 0.442 123.371 122.820 0.182 0.000 2.437 75 A HA 0.720 5.041 4.320 0.001 0.000 0.293 75 A C -0.512 177.223 177.584 0.252 0.000 1.038 75 A CA -0.541 51.614 52.037 0.195 0.000 0.708 75 A CB 1.756 20.848 19.000 0.154 0.000 1.251 75 A HN 0.271 nan 8.150 nan 0.000 0.409 76 T N 2.658 117.375 114.554 0.272 0.000 3.128 76 T HA 0.579 4.929 4.350 0.001 0.000 0.363 76 T C -2.452 172.389 174.700 0.234 0.000 1.610 76 T CA -0.197 62.086 62.100 0.304 0.000 1.126 76 T CB 1.589 70.729 68.868 0.452 0.000 1.416 76 T HN 0.453 nan 8.240 nan 0.000 0.480 77 P HA 0.201 nan 4.420 nan 0.000 0.249 77 P C 0.010 177.389 177.300 0.132 0.000 1.229 77 P CA -0.050 63.121 63.100 0.118 0.000 0.788 77 P CB 0.315 32.055 31.700 0.067 0.000 1.072 78 K N 1.399 121.911 120.400 0.187 0.000 2.349 78 K HA 0.371 4.692 4.320 0.001 0.000 0.288 78 K C 0.221 177.002 176.600 0.302 0.000 1.058 78 K CA -0.246 56.172 56.287 0.217 0.000 0.953 78 K CB 1.076 33.705 32.500 0.215 0.000 0.997 78 K HN 0.027 nan 8.250 nan 0.000 0.477 79 A N 2.196 125.140 122.820 0.208 0.000 2.566 79 A HA 0.280 4.600 4.320 0.001 0.000 0.245 79 A C 1.300 178.941 177.584 0.096 0.000 1.056 79 A CA 1.137 53.251 52.037 0.129 0.000 0.757 79 A CB -0.472 18.570 19.000 0.070 0.000 0.979 79 A HN 0.991 nan 8.150 nan 0.000 0.508 80 G N 1.490 110.300 108.800 0.016 0.000 2.284 80 G HA2 -0.342 3.618 3.960 0.001 0.000 0.247 80 G HA3 -0.342 3.618 3.960 0.001 0.000 0.247 80 G C 0.766 175.536 174.900 -0.217 0.000 1.012 80 G CA 0.890 45.892 45.100 -0.162 0.000 0.618 80 G HN 0.788 nan 8.290 nan 0.000 0.521 81 W N 0.901 122.246 121.300 0.076 0.000 2.523 81 W HA 0.338 4.999 4.660 0.002 0.000 0.278 81 W C 1.717 178.353 176.519 0.194 0.000 1.236 81 W CA 0.448 57.866 57.345 0.122 0.000 1.306 81 W CB 0.163 29.741 29.460 0.197 0.000 1.101 81 W HN 0.227 nan 8.180 nan 0.000 0.577 82 R N 1.155 121.884 120.500 0.381 0.000 2.480 82 R HA -0.103 4.238 4.340 0.001 0.000 0.303 82 R C 0.321 176.831 176.300 0.350 0.000 0.985 82 R CA 0.893 57.187 56.100 0.323 0.000 1.051 82 R CB -0.336 30.114 30.300 0.249 0.000 0.935 82 R HN 0.274 nan 8.270 nan 0.000 0.410 83 H N 1.657 120.841 119.070 0.189 0.000 3.641 83 H HA -0.298 4.258 4.556 0.001 0.000 0.193 83 H C -1.277 174.127 175.328 0.127 0.000 1.013 83 H CA 1.267 57.394 56.048 0.132 0.000 1.212 83 H CB -1.864 27.954 29.762 0.093 0.000 1.089 83 H HN 0.665 nan 8.280 nan 0.000 0.339 84 Y N 2.964 123.285 120.300 0.035 0.000 2.610 84 Y HA 0.277 4.828 4.550 0.001 0.000 0.332 84 Y C -1.910 173.972 175.900 -0.030 0.000 1.201 84 Y CA -1.573 56.490 58.100 -0.061 0.000 1.465 84 Y CB 0.860 39.237 38.460 -0.138 0.000 1.283 84 Y HN 0.095 nan 8.280 nan 0.000 0.563 85 P HA 0.003 nan 4.420 nan 0.000 0.231 85 P C 0.474 177.538 177.300 -0.394 0.000 1.811 85 P CA 0.459 63.251 63.100 -0.513 0.000 1.051 85 P CB -0.663 30.759 31.700 -0.463 0.000 1.951 86 F N 2.306 122.112 119.950 -0.240 0.000 2.039 86 F HA -0.211 4.317 4.527 0.001 0.000 0.294 86 F C 1.896 177.713 175.800 0.028 0.000 1.130 86 F CA 0.572 58.639 58.000 0.111 0.000 1.189 86 F CB -0.120 39.089 39.000 0.347 0.000 0.983 86 F HN 0.022 nan 8.300 nan 0.000 0.471 87 L N 1.286 122.453 121.223 -0.093 0.000 2.012 87 L HA -0.271 4.070 4.340 0.001 0.000 0.210 87 L C 2.354 179.150 176.870 -0.122 0.000 1.073 87 L CA 2.020 56.699 54.840 -0.269 0.000 0.748 87 L CB -1.133 40.532 42.059 -0.657 0.000 0.891 87 L HN 0.262 nan 8.230 nan 0.000 0.431 88 Q N -0.953 118.763 119.800 -0.141 0.000 2.079 88 Q HA -0.148 4.193 4.340 0.001 0.000 0.200 88 Q C 2.094 178.071 176.000 -0.038 0.000 0.974 88 Q CA 2.482 58.228 55.803 -0.095 0.000 0.840 88 Q CB -0.564 28.098 28.738 -0.127 0.000 0.898 88 Q HN 0.586 nan 8.270 nan 0.000 0.430 89 T N -0.397 114.139 114.554 -0.031 0.000 2.759 89 T HA -0.108 4.243 4.350 0.001 0.000 0.269 89 T C 1.749 176.526 174.700 0.127 0.000 1.042 89 T CA 1.410 63.532 62.100 0.037 0.000 1.140 89 T CB -0.287 68.614 68.868 0.055 0.000 0.864 89 T HN 0.099 nan 8.240 nan 0.000 0.455 90 V N 1.278 121.302 119.914 0.182 0.000 2.379 90 V HA -0.113 4.007 4.120 0.001 0.000 0.245 90 V C 2.442 178.607 176.094 0.118 0.000 1.044 90 V CA 1.376 63.799 62.300 0.204 0.000 1.036 90 V CB -0.464 31.514 31.823 0.257 0.000 0.664 90 V HN 0.446 nan 8.190 nan 0.000 0.453 91 K N 0.341 120.778 120.400 0.062 0.000 2.057 91 K HA -0.166 4.155 4.320 0.001 0.000 0.207 91 K C 2.076 178.700 176.600 0.039 0.000 1.049 91 K CA 1.618 57.926 56.287 0.036 0.000 0.931 91 K CB -0.299 32.205 32.500 0.008 0.000 0.714 91 K HN 0.396 nan 8.250 nan 0.000 0.440 92 N N 0.797 119.518 118.700 0.035 0.000 2.166 92 N HA -0.086 4.655 4.740 0.001 0.000 0.186 92 N C 0.695 176.233 175.510 0.047 0.000 1.019 92 N CA 0.982 54.050 53.050 0.030 0.000 0.856 92 N CB 0.005 38.503 38.487 0.018 0.000 0.993 92 N HN 0.216 nan 8.380 nan 0.000 0.426 96 I N -3.268 117.311 120.570 0.015 0.000 3.074 96 I HA 0.674 4.845 4.170 0.001 0.000 0.310 96 I C -2.766 173.354 176.117 0.004 0.000 1.153 96 I CA -2.960 58.342 61.300 0.004 0.000 0.993 96 I CB 1.589 39.585 38.000 -0.008 0.000 1.237 96 I HN -0.245 nan 8.210 nan 0.000 0.443 97 P HA 0.182 nan 4.420 nan 0.000 0.267 97 P C -0.944 176.358 177.300 0.004 0.000 1.200 97 P CA -0.071 63.032 63.100 0.006 0.000 0.772 97 P CB 0.669 32.370 31.700 0.001 0.000 0.855 98 V N 2.329 122.253 119.914 0.016 0.000 2.569 98 V HA 0.559 4.679 4.120 0.001 0.000 0.301 98 V C 0.614 176.734 176.094 0.044 0.000 1.044 98 V CA -0.610 61.701 62.300 0.019 0.000 0.874 98 V CB 1.818 33.651 31.823 0.016 0.000 1.002 98 V HN 0.758 nan 8.190 nan 0.000 0.424 99 G N 2.545 111.372 108.800 0.046 0.000 2.476 99 G HA2 0.684 4.645 3.960 0.001 0.000 0.286 99 G HA3 0.684 4.645 3.960 0.001 0.000 0.286 99 G C -1.450 173.514 174.900 0.106 0.000 1.177 99 G CA -0.292 44.855 45.100 0.080 0.000 0.870 99 G HN 0.569 nan 8.290 nan 0.000 0.528 100 F N 0.101 120.013 119.950 -0.063 0.000 2.608 100 F HA 0.677 5.205 4.527 0.002 0.000 0.309 100 F C -0.205 175.541 175.800 -0.089 0.000 1.103 100 F CA -0.419 57.489 58.000 -0.152 0.000 0.954 100 F CB 2.313 41.135 39.000 -0.298 0.000 1.267 100 F HN 0.711 nan 8.300 nan 0.000 0.444 101 S N 1.085 116.344 115.700 -0.736 0.000 2.683 101 S HA 0.493 4.963 4.470 0.001 0.000 0.269 101 S C -1.082 173.105 174.600 -0.688 0.000 1.165 101 S CA -0.252 57.647 58.200 -0.502 0.000 0.840 101 S CB 1.117 64.174 63.200 -0.238 0.000 1.169 101 S HN 0.937 nan 8.310 nan 0.000 0.490 102 T N 0.488 114.759 114.554 -0.472 0.000 2.813 102 T HA 0.262 4.613 4.350 0.001 0.000 0.297 102 T C 0.959 175.464 174.700 -0.326 0.000 1.036 102 T CA 0.453 62.290 62.100 -0.439 0.000 1.044 102 T CB 0.163 68.775 68.868 -0.426 0.000 0.993 102 T HN 0.673 nan 8.240 nan 0.000 0.535 103 D N 0.974 121.218 120.400 -0.260 0.000 2.117 103 D HA -0.191 4.450 4.640 0.001 0.000 0.197 103 D C 2.104 178.294 176.300 -0.183 0.000 0.987 103 D CA 1.767 55.647 54.000 -0.200 0.000 0.829 103 D CB -1.158 39.562 40.800 -0.132 0.000 0.961 103 D HN 0.525 nan 8.370 nan 0.000 0.460 104 V N -1.491 118.341 119.914 -0.136 0.000 2.548 104 V HA -0.102 4.018 4.120 0.001 0.000 0.249 104 V C 1.873 177.882 176.094 -0.141 0.000 1.055 104 V CA 1.361 63.603 62.300 -0.098 0.000 1.065 104 V CB -0.856 30.993 31.823 0.043 0.000 0.681 104 V HN -0.073 nan 8.190 nan 0.000 0.462 105 N N 1.961 120.572 118.700 -0.148 0.000 2.069 105 N HA -0.095 4.646 4.740 0.001 0.000 0.191 105 N C 2.027 177.437 175.510 -0.166 0.000 1.031 105 N CA 2.209 55.174 53.050 -0.142 0.000 0.852 105 N CB -0.849 37.550 38.487 -0.147 0.000 1.018 105 N HN 0.610 nan 8.380 nan 0.000 0.423 106 A N 0.997 123.701 122.820 -0.193 0.000 1.892 106 A HA -0.113 4.208 4.320 0.001 0.000 0.218 106 A C 2.365 179.817 177.584 -0.220 0.000 1.188 106 A CA 2.420 54.349 52.037 -0.179 0.000 0.631 106 A CB -1.143 17.748 19.000 -0.182 0.000 0.822 106 A HN 0.345 nan 8.150 nan 0.000 0.447 107 A N -0.389 122.211 122.820 -0.367 0.000 1.940 107 A HA 0.110 4.431 4.320 0.001 0.000 0.219 107 A C 2.507 179.792 177.584 -0.499 0.000 1.176 107 A CA 2.318 53.968 52.037 -0.646 0.000 0.631 107 A CB -1.016 17.111 19.000 -1.456 0.000 0.814 107 A HN 1.146 nan 8.150 nan 0.000 0.446 108 A N -0.317 122.316 122.820 -0.312 0.000 1.877 108 A HA -0.028 4.293 4.320 0.001 0.000 0.216 108 A C 2.152 179.726 177.584 -0.017 0.000 1.186 108 A CA 1.458 53.456 52.037 -0.065 0.000 0.620 108 A CB -0.611 18.374 19.000 -0.025 0.000 0.822 108 A HN 0.470 nan 8.150 nan 0.000 0.443 109 L N -0.608 120.585 121.223 -0.051 0.000 2.131 109 L HA -0.140 4.200 4.340 0.001 0.000 0.210 109 L C 2.778 179.657 176.870 0.014 0.000 1.092 109 L CA 0.976 55.827 54.840 0.018 0.000 0.759 109 L CB -0.682 41.370 42.059 -0.011 0.000 0.903 109 L HN 0.512 nan 8.230 nan 0.000 0.435 110 G N -0.770 108.026 108.800 -0.007 0.000 2.418 110 G HA2 -0.204 3.756 3.960 0.001 0.000 0.217 110 G HA3 -0.204 3.756 3.960 0.001 0.000 0.217 110 G C 1.501 176.441 174.900 0.068 0.000 1.158 110 G CA 0.315 45.455 45.100 0.066 0.000 0.771 110 G HN 0.248 nan 8.290 nan 0.000 0.545 111 E N -0.238 120.005 120.200 0.071 0.000 2.216 111 E HA 0.012 4.363 4.350 0.001 0.000 0.192 111 E C 1.972 178.628 176.600 0.093 0.000 0.988 111 E CA 0.046 56.514 56.400 0.114 0.000 0.834 111 E CB -0.180 29.633 29.700 0.187 0.000 0.772 111 E HN 0.469 nan 8.360 nan 0.000 0.479 112 F N 0.972 120.877 119.950 -0.075 0.000 2.146 112 F HA -0.115 4.413 4.527 0.001 0.000 0.298 112 F C 1.902 177.582 175.800 -0.201 0.000 1.096 112 F CA 1.056 58.993 58.000 -0.104 0.000 1.275 112 F CB -0.032 38.911 39.000 -0.095 0.000 1.008 112 F HN -0.086 nan 8.300 nan 0.000 0.480 113 L N -1.625 119.317 121.223 -0.468 0.000 2.249 113 L HA -0.007 4.334 4.340 0.001 0.000 0.207 113 L C 1.029 177.387 176.870 -0.853 0.000 1.090 113 L CA 0.884 55.190 54.840 -0.891 0.000 0.802 113 L CB -0.343 40.935 42.059 -1.301 0.000 0.947 113 L HN 0.027 nan 8.230 nan 0.000 0.453 114 F N -1.752 118.163 119.950 -0.058 0.000 2.798 114 F HA 0.462 4.990 4.527 0.001 0.000 0.328 114 F C 1.193 176.979 175.800 -0.023 0.000 1.098 114 F CA -0.369 57.605 58.000 -0.043 0.000 1.172 114 F CB -0.499 38.483 39.000 -0.031 0.000 1.072 114 F HN -0.103 nan 8.300 nan 0.000 0.555 115 G N -0.381 108.477 108.800 0.096 0.000 3.234 115 G HA2 0.224 4.184 3.960 0.001 0.000 0.159 115 G HA3 0.224 4.184 3.960 0.001 0.000 0.159 115 G C 0.655 175.588 174.900 0.055 0.000 1.175 115 G CA -0.165 44.991 45.100 0.093 0.000 0.900 115 G HN -0.112 nan 8.290 nan 0.000 0.621 116 E N 0.133 120.374 120.200 0.068 0.000 2.338 116 E HA -0.029 4.322 4.350 0.001 0.000 0.197 116 E C 2.071 178.701 176.600 0.052 0.000 1.007 116 E CA 0.936 57.369 56.400 0.055 0.000 0.849 116 E CB 0.090 29.827 29.700 0.061 0.000 0.774 116 E HN 0.359 nan 8.360 nan 0.000 0.506 117 A N 0.828 123.685 122.820 0.062 0.000 2.348 117 A HA 0.053 4.374 4.320 0.001 0.000 0.224 117 A C 1.012 178.575 177.584 -0.035 0.000 1.227 117 A CA -0.334 51.750 52.037 0.079 0.000 0.885 117 A CB -0.046 19.073 19.000 0.198 0.000 0.933 117 A HN -0.039 nan 8.150 nan 0.000 0.506 118 K N 0.301 120.639 120.400 -0.102 0.000 2.484 118 K HA 0.241 4.562 4.320 0.001 0.000 0.280 118 K C 1.236 177.746 176.600 -0.150 0.000 1.013 118 K CA 1.107 57.270 56.287 -0.208 0.000 1.029 118 K CB -0.098 32.326 32.500 -0.127 0.000 0.902 118 K HN 0.762 nan 8.250 nan 0.000 0.481 119 G N 3.025 111.703 108.800 -0.204 0.000 2.234 119 G HA2 -0.268 3.693 3.960 0.001 0.000 0.260 119 G HA3 -0.268 3.693 3.960 0.001 0.000 0.260 119 G C 0.113 174.982 174.900 -0.050 0.000 0.987 119 G CA 0.371 45.406 45.100 -0.109 0.000 0.625 119 G HN 0.493 nan 8.290 nan 0.000 0.532 120 L N 0.405 121.618 121.223 -0.017 0.000 2.416 120 L HA 0.593 4.934 4.340 0.001 0.000 0.263 120 L C 1.261 178.257 176.870 0.211 0.000 1.065 120 L CA -0.089 54.805 54.840 0.090 0.000 0.798 120 L CB 0.816 42.952 42.059 0.127 0.000 1.267 120 L HN 0.232 nan 8.230 nan 0.000 0.467 121 D N -2.228 118.304 120.400 0.220 0.000 2.433 121 D HA 0.060 4.701 4.640 0.001 0.000 0.211 121 D C 0.188 176.582 176.300 0.156 0.000 1.114 121 D CA -0.058 54.103 54.000 0.269 0.000 0.837 121 D CB 0.649 41.532 40.800 0.137 0.000 0.984 121 D HN 0.270 nan 8.370 nan 0.000 0.505 122 S N -0.423 115.361 115.700 0.141 0.000 2.540 122 S HA 0.746 5.217 4.470 0.001 0.000 0.275 122 S C -0.777 173.865 174.600 0.070 0.000 1.123 122 S CA -0.437 57.781 58.200 0.030 0.000 0.907 122 S CB 1.142 64.357 63.200 0.026 0.000 1.081 122 S HN 0.653 nan 8.310 nan 0.000 0.476 123 C N 2.728 122.031 119.300 0.005 0.000 3.295 123 C HA 0.892 5.353 4.460 0.001 0.000 0.341 123 C C -1.862 173.126 174.990 -0.003 0.000 1.418 123 C CA -0.924 58.116 59.018 0.036 0.000 1.240 123 C CB 0.323 28.127 27.740 0.106 0.000 1.562 123 C HN 1.037 nan 8.230 nan 0.000 0.457 124 L N 1.472 122.698 121.223 0.004 0.000 2.406 124 L HA 0.653 4.994 4.340 0.001 0.000 0.272 124 L C -1.401 175.488 176.870 0.033 0.000 0.980 124 L CA -0.356 54.478 54.840 -0.010 0.000 0.831 124 L CB 1.526 43.554 42.059 -0.051 0.000 1.253 124 L HN 0.896 nan 8.230 nan 0.000 0.406 125 Y N 5.684 125.957 120.300 -0.046 0.000 2.331 125 Y HA 0.715 5.266 4.550 0.002 0.000 0.338 125 Y C -0.777 175.108 175.900 -0.026 0.000 0.976 125 Y CA -0.520 57.568 58.100 -0.020 0.000 1.137 125 Y CB 1.076 39.528 38.460 -0.014 0.000 1.172 125 Y HN 0.562 nan 8.280 nan 0.000 0.478 126 I N 5.596 125.956 120.570 -0.349 0.000 2.406 126 I HA 0.249 4.420 4.170 0.001 0.000 0.290 126 I C -0.171 175.802 176.117 -0.239 0.000 0.999 126 I CA -0.635 60.576 61.300 -0.149 0.000 1.124 126 I CB 2.031 40.008 38.000 -0.039 0.000 1.289 126 I HN 0.527 nan 8.210 nan 0.000 0.441 127 T N 7.230 121.791 114.554 0.010 0.000 2.829 127 T HA 0.640 4.990 4.350 0.001 0.000 0.282 127 T C -0.436 174.250 174.700 -0.024 0.000 0.990 127 T CA -0.393 61.729 62.100 0.037 0.000 1.028 127 T CB 0.444 69.419 68.868 0.178 0.000 0.951 127 T HN 0.340 nan 8.240 nan 0.000 0.460 128 I N 4.919 125.465 120.570 -0.040 0.000 2.428 128 I HA 0.518 4.689 4.170 0.001 0.000 0.279 128 I C 0.787 176.884 176.117 -0.033 0.000 1.040 128 I CA -0.570 60.690 61.300 -0.066 0.000 1.171 128 I CB 1.010 38.974 38.000 -0.058 0.000 1.312 128 I HN 0.811 nan 8.210 nan 0.000 0.470 129 G N 2.807 111.584 108.800 -0.039 0.000 3.418 129 G HA2 0.109 4.070 3.960 0.001 0.000 0.179 129 G HA3 0.109 4.070 3.960 0.001 0.000 0.179 129 G C 0.624 175.505 174.900 -0.032 0.000 1.212 129 G CA 0.178 45.266 45.100 -0.021 0.000 0.935 129 G HN 0.273 nan 8.290 nan 0.000 0.716 130 T N 0.643 115.177 114.554 -0.033 0.000 2.788 130 T HA 0.188 4.539 4.350 0.001 0.000 0.268 130 T C 1.107 175.782 174.700 -0.043 0.000 1.044 130 T CA 1.620 63.697 62.100 -0.039 0.000 1.139 130 T CB -0.381 68.453 68.868 -0.056 0.000 0.867 130 T HN 0.683 nan 8.240 nan 0.000 0.454 131 G N -0.468 108.303 108.800 -0.048 0.000 2.685 131 G HA2 0.694 4.655 3.960 0.001 0.000 0.298 131 G HA3 0.694 4.655 3.960 0.001 0.000 0.298 131 G C -1.283 173.551 174.900 -0.111 0.000 1.277 131 G CA -0.884 44.180 45.100 -0.060 0.000 0.986 131 G HN 0.298 nan 8.290 nan 0.000 0.487 132 I N 0.348 120.805 120.570 -0.188 0.000 2.404 132 I HA 0.660 4.830 4.170 0.001 0.000 0.293 132 I C 0.550 176.601 176.117 -0.111 0.000 0.992 132 I CA -0.426 60.734 61.300 -0.233 0.000 1.149 132 I CB 2.095 39.775 38.000 -0.533 0.000 1.315 132 I HN 0.674 nan 8.210 nan 0.000 0.446 133 G N 3.827 112.608 108.800 -0.032 0.000 2.692 133 G HA2 0.845 4.806 3.960 0.001 0.000 0.291 133 G HA3 0.845 4.806 3.960 0.001 0.000 0.291 133 G C -2.057 172.867 174.900 0.041 0.000 1.423 133 G CA -0.583 44.536 45.100 0.031 0.000 0.843 133 G HN 0.806 nan 8.290 nan 0.000 0.486 134 A N -1.042 121.794 122.820 0.028 0.000 2.594 134 A HA 0.957 5.278 4.320 0.001 0.000 0.295 134 A C -0.252 177.333 177.584 0.002 0.000 1.071 134 A CA -0.050 51.989 52.037 0.004 0.000 0.685 134 A CB 1.871 20.792 19.000 -0.132 0.000 1.285 134 A HN 2.019 nan 8.150 nan 0.000 0.405 135 G N -0.385 108.429 108.800 0.024 0.000 2.542 135 G HA2 0.807 4.768 3.960 0.001 0.000 0.311 135 G HA3 0.807 4.768 3.960 0.001 0.000 0.311 135 G C -0.624 174.261 174.900 -0.024 0.000 1.298 135 G CA 0.125 45.219 45.100 -0.011 0.000 0.973 135 G HN 1.765 nan 8.290 nan 0.000 0.487 136 A N 1.723 124.509 122.820 -0.056 0.000 2.386 136 A HA 0.784 5.105 4.320 0.001 0.000 0.311 136 A C -0.784 176.728 177.584 -0.118 0.000 1.068 136 A CA -0.624 51.367 52.037 -0.076 0.000 0.743 136 A CB 1.317 20.274 19.000 -0.072 0.000 1.258 136 A HN 0.569 nan 8.150 nan 0.000 0.429 137 I N 2.748 123.216 120.570 -0.170 0.000 2.362 137 I HA 0.379 4.550 4.170 0.001 0.000 0.289 137 I C -0.725 175.265 176.117 -0.210 0.000 0.994 137 I CA -0.422 60.703 61.300 -0.291 0.000 1.158 137 I CB 1.253 38.896 38.000 -0.594 0.000 1.315 137 I HN 0.293 nan 8.210 nan 0.000 0.451 138 V N 6.253 126.068 119.914 -0.165 0.000 2.448 138 V HA 0.328 4.449 4.120 0.001 0.000 0.295 138 V C 0.235 176.274 176.094 -0.092 0.000 1.025 138 V CA -0.617 61.623 62.300 -0.100 0.000 0.859 138 V CB 1.484 33.269 31.823 -0.063 0.000 0.988 138 V HN 0.775 nan 8.190 nan 0.000 0.431 139 E N 3.535 123.701 120.200 -0.055 0.000 2.360 139 E HA -0.269 4.082 4.350 0.001 0.000 0.238 139 E C 1.200 177.780 176.600 -0.034 0.000 1.186 139 E CA 1.070 57.456 56.400 -0.024 0.000 0.719 139 E CB -1.418 28.274 29.700 -0.014 0.000 1.236 139 E HN 1.654 nan 8.360 nan 0.000 0.386 140 G N -0.002 108.740 108.800 -0.097 0.000 2.143 140 G HA2 -0.373 3.588 3.960 0.001 0.000 0.248 140 G HA3 -0.373 3.588 3.960 0.001 0.000 0.248 140 G C 0.194 174.976 174.900 -0.197 0.000 0.991 140 G CA 0.668 45.709 45.100 -0.099 0.000 0.689 140 G HN 0.479 nan 8.290 nan 0.000 0.522 141 R N -0.587 119.773 120.500 -0.233 0.000 2.584 141 R HA 0.569 4.910 4.340 0.001 0.000 0.276 141 R C 0.148 176.344 176.300 -0.172 0.000 1.046 141 R CA -1.113 54.892 56.100 -0.158 0.000 0.906 141 R CB 0.777 31.029 30.300 -0.081 0.000 1.215 141 R HN 0.129 nan 8.270 nan 0.000 0.449 142 L N 3.942 125.078 121.223 -0.145 0.000 2.559 142 L HA -0.004 4.337 4.340 0.001 0.000 0.282 142 L C 0.277 177.102 176.870 -0.075 0.000 1.232 142 L CA -0.086 54.684 54.840 -0.116 0.000 0.885 142 L CB 0.198 42.209 42.059 -0.081 0.000 1.131 142 L HN 0.522 nan 8.230 nan 0.000 0.498 143 L N 4.547 125.731 121.223 -0.066 0.000 2.456 143 L HA 0.115 4.456 4.340 0.001 0.000 0.277 143 L C -0.164 176.704 176.870 -0.004 0.000 1.124 143 L CA 0.502 55.320 54.840 -0.036 0.000 0.880 143 L CB 0.425 42.462 42.059 -0.037 0.000 1.192 143 L HN 0.581 nan 8.230 nan 0.000 0.463 144 Q N 3.719 123.521 119.800 0.003 0.000 2.414 144 Q HA 0.595 4.936 4.340 0.001 0.000 0.256 144 Q C -0.156 175.851 176.000 0.012 0.000 0.974 144 Q CA 0.079 55.899 55.803 0.028 0.000 0.723 144 Q CB 1.453 30.214 28.738 0.038 0.000 1.281 144 Q HN 0.767 nan 8.270 nan 0.000 0.470 145 G N 1.688 110.493 108.800 0.008 0.000 3.286 145 G HA2 0.099 4.060 3.960 0.001 0.000 0.173 145 G HA3 0.099 4.060 3.960 0.001 0.000 0.173 145 G C 0.413 175.310 174.900 -0.005 0.000 1.704 145 G CA -0.022 45.077 45.100 -0.003 0.000 1.041 145 G HN 0.581 nan 8.290 nan 0.000 0.561 146 L N -0.203 121.012 121.223 -0.013 0.000 2.083 146 L HA 0.193 4.533 4.340 0.001 0.000 0.209 146 L C 1.251 178.105 176.870 -0.027 0.000 1.083 146 L CA 2.060 56.890 54.840 -0.017 0.000 0.752 146 L CB -0.265 41.782 42.059 -0.021 0.000 0.899 146 L HN 0.447 nan 8.230 nan 0.000 0.433 147 S N -2.775 112.892 115.700 -0.055 0.000 2.661 147 S HA 0.450 4.920 4.470 0.001 0.000 0.285 147 S C -0.663 173.886 174.600 -0.085 0.000 1.138 147 S CA -0.526 57.602 58.200 -0.121 0.000 0.855 147 S CB 0.624 63.673 63.200 -0.252 0.000 1.136 147 S HN 0.570 nan 8.310 nan 0.000 0.484 148 H N 0.031 119.117 119.070 0.026 0.000 2.730 148 H HA 0.537 5.094 4.556 0.001 0.000 0.376 148 H C -2.712 172.619 175.328 0.005 0.000 1.299 148 H CA -1.145 54.909 56.048 0.011 0.000 1.447 148 H CB -1.075 28.694 29.762 0.012 0.000 1.493 148 H HN 0.299 nan 8.280 nan 0.000 0.619 149 P HA 0.159 nan 4.420 nan 0.000 0.272 149 P C -0.308 177.076 177.300 0.140 0.000 1.230 149 P CA -0.056 63.085 63.100 0.068 0.000 0.788 149 P CB 0.807 32.531 31.700 0.041 0.000 0.949 153 H N 1.096 120.183 119.070 0.029 0.000 2.505 153 H HA 0.275 4.832 4.556 0.002 0.000 0.286 153 H C 1.231 176.369 175.328 -0.318 0.000 1.072 153 H CA -0.145 55.813 56.048 -0.150 0.000 1.141 153 H CB 0.750 30.422 29.762 -0.150 0.000 1.550 153 H HN 0.552 nan 8.280 nan 0.000 0.547 154 I N -1.961 118.590 120.570 -0.032 0.000 2.696 154 I HA 0.061 4.231 4.170 0.001 0.000 0.284 154 I C -0.398 175.667 176.117 -0.087 0.000 1.129 154 I CA -0.217 61.050 61.300 -0.054 0.000 1.410 154 I CB 0.470 38.504 38.000 0.056 0.000 1.399 154 I HN -0.103 nan 8.210 nan 0.000 0.579 155 Y N 6.626 126.903 120.300 -0.038 0.000 2.714 155 Y HA 0.374 4.924 4.550 0.001 0.000 0.333 155 Y C 0.925 176.795 175.900 -0.050 0.000 1.220 155 Y CA -1.006 57.073 58.100 -0.035 0.000 1.513 155 Y CB 0.114 38.555 38.460 -0.032 0.000 1.435 155 Y HN 0.505 nan 8.280 nan 0.000 0.489 156 I N -0.490 120.122 120.570 0.070 0.000 3.194 156 I HA 0.250 4.421 4.170 0.001 0.000 0.283 156 I C 0.196 176.348 176.117 0.058 0.000 1.199 156 I CA -0.770 60.523 61.300 -0.011 0.000 1.328 156 I CB 0.574 38.504 38.000 -0.116 0.000 1.404 156 I HN 0.333 nan 8.210 nan 0.000 0.618 157 R N 2.224 122.753 120.500 0.048 0.000 2.390 157 R HA 0.325 4.666 4.340 0.001 0.000 0.291 157 R C -0.220 176.237 176.300 0.261 0.000 1.070 157 R CA -0.532 55.630 56.100 0.103 0.000 1.014 157 R CB 0.775 31.111 30.300 0.061 0.000 1.007 157 R HN 0.634 nan 8.270 nan 0.000 0.466 158 R N 1.194 121.839 120.500 0.242 0.000 2.738 158 R HA 0.007 4.348 4.340 0.001 0.000 0.268 158 R C 0.378 176.926 176.300 0.414 0.000 1.062 158 R CA -0.248 56.075 56.100 0.372 0.000 1.158 158 R CB 0.263 30.689 30.300 0.210 0.000 1.046 158 R HN 0.480 nan 8.270 nan 0.000 0.493 159 H N 3.425 122.698 119.070 0.339 0.000 2.580 159 H HA 0.104 4.661 4.556 0.001 0.000 0.322 159 H C -1.629 173.696 175.328 -0.004 0.000 1.082 159 H CA -2.381 53.663 56.048 -0.007 0.000 1.383 159 H CB 1.536 31.122 29.762 -0.293 0.000 1.450 159 H HN 0.368 nan 8.280 nan 0.000 0.505 160 P HA -0.096 nan 4.420 nan 0.000 0.222 160 P C 0.321 177.717 177.300 0.161 0.000 1.147 160 P CA 0.905 64.072 63.100 0.111 0.000 0.790 160 P CB 0.509 32.212 31.700 0.005 0.000 0.780 161 D N -0.761 119.812 120.400 0.289 0.000 2.328 161 D HA 0.015 4.656 4.640 0.001 0.000 0.221 161 D C 0.162 176.427 176.300 -0.058 0.000 1.072 161 D CA 0.535 54.556 54.000 0.036 0.000 0.850 161 D CB -0.199 40.547 40.800 -0.089 0.000 0.922 161 D HN 0.193 nan 8.370 nan 0.000 0.516 162 D N 0.148 120.550 120.400 0.004 0.000 2.256 162 D HA 0.117 4.758 4.640 0.001 0.000 0.240 162 D C 0.181 176.492 176.300 0.019 0.000 1.062 162 D CA -0.617 53.374 54.000 -0.015 0.000 0.832 162 D CB 2.061 42.928 40.800 0.112 0.000 1.135 162 D HN -0.250 nan 8.370 nan 0.000 0.484 163 V N 4.899 124.800 119.914 -0.022 0.000 3.380 163 V HA 0.187 4.308 4.120 0.001 0.000 0.307 163 V C -0.460 175.643 176.094 0.014 0.000 1.434 163 V CA -0.386 61.908 62.300 -0.011 0.000 1.075 163 V CB -0.852 30.949 31.823 -0.037 0.000 0.954 163 V HN 0.558 nan 8.190 nan 0.000 0.444 164 Y N 0.989 121.221 120.300 -0.112 0.000 2.442 164 Y HA 0.177 4.728 4.550 0.001 0.000 0.330 164 Y C 1.403 177.270 175.900 -0.055 0.000 1.129 164 Y CA 0.371 58.405 58.100 -0.111 0.000 1.365 164 Y CB 1.082 39.446 38.460 -0.160 0.000 1.233 164 Y HN 0.306 nan 8.280 nan 0.000 0.529 165 Q N 4.238 123.609 119.800 -0.715 0.000 2.311 165 Q HA 0.217 4.558 4.340 0.001 0.000 0.203 165 Q C 0.554 176.220 176.000 -0.557 0.000 0.954 165 Q CA 0.749 56.258 55.803 -0.492 0.000 0.885 165 Q CB 0.144 28.686 28.738 -0.328 0.000 0.963 165 Q HN 1.050 nan 8.270 nan 0.000 0.471 166 G N 0.787 108.915 108.800 -1.121 0.000 2.674 166 G HA2 -0.159 3.801 3.960 0.001 0.000 0.686 166 G HA3 -0.159 3.801 3.960 0.001 0.000 0.686 166 G C -0.540 174.216 174.900 -0.241 0.000 1.195 166 G CA -0.333 44.465 45.100 -0.502 0.000 0.776 166 G HN 0.049 nan 8.290 nan 0.000 0.654 167 K N -0.263 120.172 120.400 0.057 0.000 2.379 167 K HA 0.255 4.576 4.320 0.001 0.000 0.194 167 K C 1.389 178.028 176.600 0.065 0.000 1.031 167 K CA 0.747 57.101 56.287 0.111 0.000 1.037 167 K CB -0.104 32.502 32.500 0.177 0.000 0.824 167 K HN 0.994 nan 8.250 nan 0.000 0.516 168 C N 2.365 121.707 119.300 0.071 0.000 2.576 168 C HA 0.357 4.818 4.460 0.001 0.000 0.401 168 C C -1.407 173.626 174.990 0.071 0.000 1.314 168 C CA -2.010 57.080 59.018 0.120 0.000 1.855 168 C CB 0.527 28.396 27.740 0.216 0.000 2.537 168 C HN 0.382 nan 8.230 nan 0.000 0.578 169 P HA -0.017 nan 4.420 nan 0.000 0.226 169 P C 0.437 177.633 177.300 -0.174 0.000 1.153 169 P CA 1.353 64.406 63.100 -0.079 0.000 0.777 169 P CB -0.053 31.568 31.700 -0.132 0.000 0.794 170 Y N -1.449 118.733 120.300 -0.197 0.000 2.301 170 Y HA -0.005 4.546 4.550 0.001 0.000 0.295 170 Y C 1.977 177.625 175.900 -0.420 0.000 1.119 170 Y CA 1.414 59.267 58.100 -0.412 0.000 1.162 170 Y CB -0.425 37.573 38.460 -0.769 0.000 1.046 170 Y HN 0.140 nan 8.280 nan 0.000 0.538 171 H N -2.528 116.667 119.070 0.209 0.000 3.046 171 H HA 0.319 4.875 4.556 0.001 0.000 0.262 171 H C 1.876 177.329 175.328 0.209 0.000 1.044 171 H CA 0.189 56.343 56.048 0.177 0.000 1.209 171 H CB 0.767 30.467 29.762 -0.104 0.000 1.507 171 H HN 0.332 nan 8.280 nan 0.000 0.507 172 G N 2.136 111.046 108.800 0.183 0.000 5.059 172 G HA2 -0.431 3.530 3.960 0.001 0.000 0.336 172 G HA3 -0.431 3.530 3.960 0.001 0.000 0.336 172 G C 0.681 175.639 174.900 0.097 0.000 1.364 172 G CA 0.980 46.139 45.100 0.099 0.000 1.020 172 G HN 0.547 nan 8.290 nan 0.000 0.807 173 D N 1.717 122.226 120.400 0.183 0.000 2.894 173 D HA 0.393 5.034 4.640 0.001 0.000 0.273 173 D C 1.290 177.712 176.300 0.202 0.000 1.328 173 D CA 0.310 54.387 54.000 0.128 0.000 0.845 173 D CB -1.099 39.741 40.800 0.067 0.000 1.072 173 D HN 0.969 nan 8.370 nan 0.000 0.484 174 C N -2.338 117.003 119.300 0.068 0.000 2.640 174 C HA 0.372 4.833 4.460 0.001 0.000 0.330 174 C C 1.991 176.982 174.990 0.002 0.000 1.416 174 C CA -0.931 58.018 59.018 -0.116 0.000 2.396 174 C CB -0.462 27.092 27.740 -0.310 0.000 2.330 174 C HN 0.290 nan 8.230 nan 0.000 0.704 175 F N 1.562 121.402 119.950 -0.183 0.000 2.065 175 F HA -0.110 4.418 4.527 0.001 0.000 0.298 175 F C 2.441 178.149 175.800 -0.153 0.000 1.112 175 F CA 2.468 60.369 58.000 -0.165 0.000 1.212 175 F CB -1.029 37.903 39.000 -0.113 0.000 0.975 175 F HN 0.904 nan 8.300 nan 0.000 0.476 176 E N -0.414 119.578 120.200 -0.345 0.000 2.077 176 E HA -0.140 4.211 4.350 0.001 0.000 0.193 176 E C 2.462 178.959 176.600 -0.171 0.000 0.989 176 E CA 1.232 57.390 56.400 -0.404 0.000 0.800 176 E CB -0.835 28.582 29.700 -0.472 0.000 0.746 176 E HN 0.490 nan 8.360 nan 0.000 0.452 177 G N 0.852 109.605 108.800 -0.079 0.000 2.450 177 G HA2 -0.217 3.744 3.960 0.001 0.000 0.220 177 G HA3 -0.217 3.744 3.960 0.001 0.000 0.220 177 G C 1.497 176.426 174.900 0.049 0.000 1.130 177 G CA 0.718 45.827 45.100 0.015 0.000 0.760 177 G HN 0.256 nan 8.290 nan 0.000 0.557 178 L N -0.735 120.469 121.223 -0.031 0.000 2.463 178 L HA 0.363 4.704 4.340 0.001 0.000 0.219 178 L C 2.344 179.210 176.870 -0.007 0.000 1.088 178 L CA 0.737 55.530 54.840 -0.078 0.000 0.849 178 L CB 0.362 42.124 42.059 -0.495 0.000 1.012 178 L HN 0.290 nan 8.230 nan 0.000 0.468 179 A N -1.149 121.662 122.820 -0.015 0.000 2.671 179 A HA 0.237 4.558 4.320 0.001 0.000 0.265 179 A C 0.819 178.380 177.584 -0.039 0.000 1.148 179 A CA -0.028 52.045 52.037 0.060 0.000 0.977 179 A CB 0.128 19.254 19.000 0.211 0.000 1.242 179 A HN 0.232 nan 8.150 nan 0.000 0.591 180 S N -0.982 114.666 115.700 -0.086 0.000 2.624 180 S HA 0.466 4.937 4.470 0.001 0.000 0.263 180 S C 1.484 176.080 174.600 -0.007 0.000 1.287 180 S CA 0.210 58.362 58.200 -0.080 0.000 0.990 180 S CB 0.884 64.033 63.200 -0.085 0.000 0.950 180 S HN 0.760 nan 8.310 nan 0.000 0.561 181 G N 1.066 109.868 108.800 0.003 0.000 2.491 181 G HA2 -0.116 3.845 3.960 0.001 0.000 0.218 181 G HA3 -0.116 3.845 3.960 0.001 0.000 0.218 181 G C -1.070 173.843 174.900 0.021 0.000 1.180 181 G CA 0.825 45.945 45.100 0.033 0.000 0.774 181 G HN 0.659 nan 8.290 nan 0.000 0.562 182 P HA 0.060 nan 4.420 nan 0.000 0.222 182 P C 1.934 179.230 177.300 -0.007 0.000 1.147 182 P CA 1.536 64.639 63.100 0.005 0.000 0.790 182 P CB -0.039 31.667 31.700 0.011 0.000 0.780 183 A N -0.871 121.950 122.820 0.001 0.000 2.014 183 A HA -0.089 4.232 4.320 0.001 0.000 0.218 183 A C 2.096 179.578 177.584 -0.171 0.000 1.163 183 A CA 0.997 53.015 52.037 -0.031 0.000 0.652 183 A CB -1.374 17.678 19.000 0.087 0.000 0.808 183 A HN 0.120 nan 8.150 nan 0.000 0.449 184 I N -0.415 120.133 120.570 -0.036 0.000 2.353 184 I HA -0.211 3.960 4.170 0.001 0.000 0.248 184 I C 2.398 178.538 176.117 0.038 0.000 1.119 184 I CA 1.303 62.630 61.300 0.046 0.000 1.417 184 I CB -0.279 37.756 38.000 0.058 0.000 1.078 184 I HN 0.421 nan 8.210 nan 0.000 0.421 185 E N 1.121 121.311 120.200 -0.017 0.000 2.028 185 E HA -0.139 4.212 4.350 0.001 0.000 0.190 185 E C 2.383 178.928 176.600 -0.091 0.000 0.984 185 E CA 1.154 57.545 56.400 -0.014 0.000 0.800 185 E CB -0.255 29.445 29.700 0.000 0.000 0.758 185 E HN 0.447 nan 8.360 nan 0.000 0.448 186 A N 1.868 124.592 122.820 -0.161 0.000 1.948 186 A HA -0.252 4.069 4.320 0.001 0.000 0.220 186 A C 2.143 179.456 177.584 -0.452 0.000 1.177 186 A CA 1.750 53.663 52.037 -0.208 0.000 0.636 186 A CB -0.528 18.426 19.000 -0.077 0.000 0.815 186 A HN 0.099 nan 8.150 nan 0.000 0.449 187 R N -1.815 118.211 120.500 -0.789 0.000 2.062 187 R HA -0.137 4.204 4.340 0.001 0.000 0.229 187 R C 1.671 177.585 176.300 -0.643 0.000 1.128 187 R CA 1.710 57.239 56.100 -0.952 0.000 0.960 187 R CB -0.258 29.367 30.300 -1.125 0.000 0.855 187 R HN 0.667 nan 8.270 nan 0.000 0.432 188 W N -1.018 120.130 121.300 -0.253 0.000 3.114 188 W HA 0.330 4.990 4.660 0.001 0.000 0.279 188 W C 1.162 177.607 176.519 -0.124 0.000 1.277 188 W CA 0.385 57.622 57.345 -0.180 0.000 1.630 188 W CB 0.708 30.045 29.460 -0.205 0.000 1.087 188 W HN 0.464 nan 8.180 nan 0.000 0.637 189 G N 0.524 109.355 108.800 0.052 0.000 2.176 189 G HA2 -0.261 3.700 3.960 0.001 0.000 0.253 189 G HA3 -0.261 3.700 3.960 0.001 0.000 0.253 189 G C 0.333 175.256 174.900 0.039 0.000 0.979 189 G CA 0.215 45.332 45.100 0.028 0.000 0.641 189 G HN 0.229 nan 8.290 nan 0.000 0.530 190 K N -0.351 120.083 120.400 0.057 0.000 2.433 190 K HA 0.507 4.828 4.320 0.001 0.000 0.252 190 K C -0.137 176.486 176.600 0.038 0.000 1.015 190 K CA -1.080 55.230 56.287 0.039 0.000 0.860 190 K CB 1.543 34.063 32.500 0.033 0.000 1.359 190 K HN 0.017 nan 8.250 nan 0.000 0.452 191 K N 0.732 121.153 120.400 0.035 0.000 2.326 191 K HA 0.118 4.438 4.320 0.001 0.000 0.275 191 K C 1.004 177.643 176.600 0.064 0.000 1.018 191 K CA 0.105 56.417 56.287 0.042 0.000 0.962 191 K CB 1.230 33.752 32.500 0.037 0.000 0.953 191 K HN 0.768 nan 8.250 nan 0.000 0.475 192 A N 3.117 125.989 122.820 0.087 0.000 1.869 192 A HA -0.275 4.046 4.320 0.001 0.000 0.218 192 A C 2.179 179.892 177.584 0.216 0.000 1.203 192 A CA 2.543 54.683 52.037 0.171 0.000 0.638 192 A CB -0.859 18.259 19.000 0.197 0.000 0.831 192 A HN 0.864 nan 8.150 nan 0.000 0.450 193 A N -0.655 122.241 122.820 0.127 0.000 2.084 193 A HA -0.204 4.117 4.320 0.001 0.000 0.221 193 A C 1.473 179.108 177.584 0.086 0.000 1.161 193 A CA 1.989 54.077 52.037 0.085 0.000 0.653 193 A CB -0.523 18.502 19.000 0.042 0.000 0.802 193 A HN 0.524 nan 8.150 nan 0.000 0.457 194 D N -0.926 119.526 120.400 0.086 0.000 2.339 194 D HA 0.138 4.779 4.640 0.001 0.000 0.217 194 D C 1.146 177.489 176.300 0.073 0.000 1.050 194 D CA 0.300 54.338 54.000 0.064 0.000 0.856 194 D CB 0.137 40.961 40.800 0.041 0.000 0.922 194 D HN 0.456 nan 8.370 nan 0.000 0.518 195 L N 0.182 121.482 121.223 0.129 0.000 2.628 195 L HA 0.090 4.430 4.340 0.001 0.000 0.229 195 L C 2.138 179.196 176.870 0.314 0.000 1.137 195 L CA -0.061 54.826 54.840 0.078 0.000 0.909 195 L CB 0.096 42.062 42.059 -0.154 0.000 1.137 195 L HN -0.119 nan 8.230 nan 0.000 0.470 196 S N 0.679 116.563 115.700 0.307 0.000 2.399 196 S HA -0.278 4.193 4.470 0.001 0.000 0.235 196 S C 1.423 176.168 174.600 0.243 0.000 1.063 196 S CA 2.230 60.562 58.200 0.219 0.000 1.070 196 S CB -0.061 63.175 63.200 0.061 0.000 0.904 196 S HN 0.488 nan 8.310 nan 0.000 0.456 197 D N 0.045 120.544 120.400 0.165 0.000 2.369 197 D HA 0.250 4.891 4.640 0.001 0.000 0.211 197 D C -0.058 176.289 176.300 0.078 0.000 1.077 197 D CA 0.010 54.074 54.000 0.107 0.000 0.842 197 D CB 0.205 41.035 40.800 0.050 0.000 0.947 197 D HN 0.433 nan 8.370 nan 0.000 0.509 198 I N 1.803 122.399 120.570 0.043 0.000 2.269 198 I HA 0.160 4.331 4.170 0.001 0.000 0.293 198 I C 1.604 177.631 176.117 -0.150 0.000 1.106 198 I CA -0.376 60.848 61.300 -0.127 0.000 1.248 198 I CB 1.325 39.136 38.000 -0.315 0.000 1.444 198 I HN -0.175 nan 8.210 nan 0.000 0.497 199 A N 5.200 128.012 122.820 -0.014 0.000 1.948 199 A HA -0.246 4.075 4.320 0.001 0.000 0.220 199 A C 2.115 179.607 177.584 -0.153 0.000 1.177 199 A CA 1.700 53.781 52.037 0.072 0.000 0.636 199 A CB -0.332 18.735 19.000 0.111 0.000 0.815 199 A HN 0.777 nan 8.150 nan 0.000 0.449 200 Q N -0.632 118.999 119.800 -0.282 0.000 2.124 200 Q HA -0.113 4.228 4.340 0.001 0.000 0.202 200 Q C 2.018 177.702 176.000 -0.526 0.000 0.977 200 Q CA 1.542 57.144 55.803 -0.335 0.000 0.850 200 Q CB -0.488 28.093 28.738 -0.262 0.000 0.901 200 Q HN 0.475 nan 8.270 nan 0.000 0.429 201 V N -0.180 119.146 119.914 -0.980 0.000 2.392 201 V HA -0.238 3.883 4.120 0.001 0.000 0.249 201 V C 1.427 176.958 176.094 -0.939 0.000 1.059 201 V CA 1.863 63.397 62.300 -1.276 0.000 1.051 201 V CB -0.509 30.110 31.823 -2.008 0.000 0.658 201 V HN 0.492 nan 8.190 nan 0.000 0.455 202 W N -0.293 120.830 121.300 -0.295 0.000 2.640 202 W HA 0.098 4.759 4.660 0.002 0.000 0.268 202 W C 2.327 178.529 176.519 -0.528 0.000 1.263 202 W CA 0.107 57.304 57.345 -0.246 0.000 1.344 202 W CB -0.178 29.233 29.460 -0.081 0.000 1.093 202 W HN 0.185 nan 8.180 nan 0.000 0.603 203 E N 0.750 120.559 120.200 -0.652 0.000 2.051 203 E HA -0.229 4.122 4.350 0.001 0.000 0.192 203 E C 2.036 178.495 176.600 -0.234 0.000 0.991 203 E CA 1.282 57.293 56.400 -0.648 0.000 0.799 203 E CB -0.474 28.996 29.700 -0.384 0.000 0.748 203 E HN 0.120 nan 8.360 nan 0.000 0.449 204 L N 1.600 122.691 121.223 -0.219 0.000 2.017 204 L HA -0.192 4.149 4.340 0.001 0.000 0.208 204 L C 2.320 179.158 176.870 -0.053 0.000 1.073 204 L CA 1.920 56.651 54.840 -0.181 0.000 0.745 204 L CB -0.467 41.556 42.059 -0.061 0.000 0.894 204 L HN -0.013 nan 8.230 nan 0.000 0.432 205 E N -0.482 119.755 120.200 0.062 0.000 2.085 205 E HA -0.162 4.189 4.350 0.001 0.000 0.194 205 E C 2.098 178.826 176.600 0.214 0.000 0.994 205 E CA 1.640 58.171 56.400 0.218 0.000 0.801 205 E CB -0.844 29.011 29.700 0.258 0.000 0.743 205 E HN 0.504 nan 8.360 nan 0.000 0.453 206 G N -1.022 107.882 108.800 0.172 0.000 2.408 206 G HA2 -0.287 3.674 3.960 0.001 0.000 0.217 206 G HA3 -0.287 3.674 3.960 0.001 0.000 0.217 206 G C 1.567 176.564 174.900 0.161 0.000 1.150 206 G CA 0.782 46.017 45.100 0.225 0.000 0.776 206 G HN 0.426 nan 8.290 nan 0.000 0.542 207 Y N 0.441 120.634 120.300 -0.179 0.000 2.181 207 Y HA -0.174 4.377 4.550 0.002 0.000 0.288 207 Y C 2.520 178.262 175.900 -0.263 0.000 1.146 207 Y CA 1.509 59.298 58.100 -0.519 0.000 1.164 207 Y CB -0.201 37.803 38.460 -0.760 0.000 0.982 207 Y HN 0.220 nan 8.280 nan 0.000 0.515 208 Y N -0.042 120.259 120.300 0.002 0.000 2.200 208 Y HA -0.194 4.357 4.550 0.002 0.000 0.290 208 Y C 2.478 178.268 175.900 -0.183 0.000 1.137 208 Y CA 1.382 59.442 58.100 -0.067 0.000 1.163 208 Y CB -0.868 37.703 38.460 0.185 0.000 0.988 208 Y HN 0.128 nan 8.280 nan 0.000 0.518 209 I N -0.457 120.209 120.570 0.159 0.000 2.163 209 I HA -0.356 3.814 4.170 0.001 0.000 0.243 209 I C 2.587 178.618 176.117 -0.143 0.000 1.085 209 I CA 1.289 62.621 61.300 0.054 0.000 1.347 209 I CB -0.731 37.372 38.000 0.172 0.000 1.044 209 I HN 0.160 nan 8.210 nan 0.000 0.408 210 A N 0.385 123.152 122.820 -0.089 0.000 1.908 210 A HA -0.262 4.059 4.320 0.001 0.000 0.218 210 A C 2.291 179.744 177.584 -0.219 0.000 1.181 210 A CA 1.646 53.635 52.037 -0.080 0.000 0.627 210 A CB -0.622 18.396 19.000 0.030 0.000 0.818 210 A HN 0.493 nan 8.150 nan 0.000 0.445 211 Q N -0.720 118.863 119.800 -0.363 0.000 2.084 211 Q HA -0.146 4.195 4.340 0.001 0.000 0.202 211 Q C 2.466 178.187 176.000 -0.466 0.000 0.978 211 Q CA 1.471 57.038 55.803 -0.393 0.000 0.844 211 Q CB -0.451 28.038 28.738 -0.414 0.000 0.898 211 Q HN 0.691 nan 8.270 nan 0.000 0.426 212 A N 1.332 123.740 122.820 -0.686 0.000 1.877 212 A HA -0.130 4.191 4.320 0.001 0.000 0.216 212 A C 2.193 179.162 177.584 -1.025 0.000 1.186 212 A CA 1.009 52.430 52.037 -1.027 0.000 0.620 212 A CB -0.689 17.311 19.000 -1.666 0.000 0.822 212 A HN 0.260 nan 8.150 nan 0.000 0.443 213 L N -0.784 120.113 121.223 -0.543 0.000 2.083 213 L HA -0.192 4.149 4.340 0.001 0.000 0.209 213 L C 3.114 179.886 176.870 -0.163 0.000 1.083 213 L CA 0.961 55.656 54.840 -0.243 0.000 0.752 213 L CB -0.735 41.322 42.059 -0.004 0.000 0.899 213 L HN 0.452 nan 8.230 nan 0.000 0.433 214 A N -0.056 122.666 122.820 -0.164 0.000 1.892 214 A HA -0.257 4.064 4.320 0.001 0.000 0.218 214 A C 2.284 179.811 177.584 -0.094 0.000 1.188 214 A CA 1.689 53.679 52.037 -0.078 0.000 0.631 214 A CB -0.472 18.476 19.000 -0.087 0.000 0.822 214 A HN 0.481 nan 8.150 nan 0.000 0.447 215 Q N -1.304 118.362 119.800 -0.223 0.000 2.084 215 Q HA -0.193 4.148 4.340 0.001 0.000 0.202 215 Q C 2.018 178.004 176.000 -0.023 0.000 0.978 215 Q CA 1.625 57.333 55.803 -0.158 0.000 0.844 215 Q CB -0.564 28.029 28.738 -0.241 0.000 0.898 215 Q HN 0.831 nan 8.270 nan 0.000 0.426 216 Y N 0.728 121.026 120.300 -0.004 0.000 2.242 216 Y HA -0.096 4.455 4.550 0.002 0.000 0.291 216 Y C 2.275 178.201 175.900 0.043 0.000 1.137 216 Y CA 0.087 58.198 58.100 0.018 0.000 1.181 216 Y CB -0.790 37.680 38.460 0.016 0.000 0.989 216 Y HN 0.033 nan 8.280 nan 0.000 0.527 217 I N -0.594 120.091 120.570 0.192 0.000 2.202 217 I HA -0.287 3.884 4.170 0.001 0.000 0.242 217 I C 2.135 178.323 176.117 0.119 0.000 1.091 217 I CA 1.229 62.630 61.300 0.169 0.000 1.368 217 I CB -0.508 37.601 38.000 0.182 0.000 1.058 217 I HN 0.126 nan 8.210 nan 0.000 0.410 218 L N 0.006 121.290 121.223 0.102 0.000 2.201 218 L HA -0.176 4.165 4.340 0.001 0.000 0.212 218 L C 2.299 179.222 176.870 0.088 0.000 1.105 218 L CA 1.343 56.242 54.840 0.098 0.000 0.775 218 L CB -0.249 41.857 42.059 0.078 0.000 0.913 218 L HN 0.263 nan 8.230 nan 0.000 0.440 219 I N -1.452 119.174 120.570 0.094 0.000 2.729 219 I HA -0.134 4.037 4.170 0.001 0.000 0.256 219 I C 1.991 178.152 176.117 0.073 0.000 1.115 219 I CA 0.711 62.061 61.300 0.084 0.000 1.446 219 I CB 0.226 38.285 38.000 0.098 0.000 1.176 219 I HN 0.093 nan 8.210 nan 0.000 0.446 220 L N 0.324 121.599 121.223 0.086 0.000 2.357 220 L HA 0.311 4.652 4.340 0.001 0.000 0.211 220 L C 1.085 177.984 176.870 0.048 0.000 1.075 220 L CA 0.380 55.254 54.840 0.056 0.000 0.830 220 L CB -0.007 42.081 42.059 0.049 0.000 0.996 220 L HN 0.255 nan 8.230 nan 0.000 0.467 221 A N 0.916 123.778 122.820 0.071 0.000 2.519 221 A HA -0.129 4.192 4.320 0.001 0.000 0.297 221 A C -1.820 175.798 177.584 0.056 0.000 1.472 221 A CA -0.078 51.986 52.037 0.046 0.000 0.739 221 A CB -2.289 16.692 19.000 -0.032 0.000 1.096 221 A HN 0.290 nan 8.150 nan 0.000 0.414 226 I N 6.479 127.000 120.570 -0.081 0.000 2.378 226 I HA 0.463 4.634 4.170 0.001 0.000 0.291 226 I C -0.594 175.362 176.117 -0.269 0.000 0.992 226 I CA -0.329 60.922 61.300 -0.082 0.000 1.154 226 I CB 1.547 39.548 38.000 0.002 0.000 1.315 226 I HN 0.269 nan 8.210 nan 0.000 0.448 227 L N 6.155 127.306 121.223 -0.120 0.000 2.298 227 L HA 0.766 5.107 4.340 0.001 0.000 0.284 227 L C 0.446 177.236 176.870 -0.132 0.000 1.013 227 L CA -0.265 54.473 54.840 -0.171 0.000 0.824 227 L CB 1.371 43.381 42.059 -0.081 0.000 1.221 227 L HN 0.758 nan 8.230 nan 0.000 0.418 228 G N 1.011 109.651 108.800 -0.265 0.000 3.140 228 G HA2 0.819 4.780 3.960 0.001 0.000 0.271 228 G HA3 0.819 4.780 3.960 0.001 0.000 0.271 228 G C -0.368 174.533 174.900 0.001 0.000 1.370 228 G CA -0.444 44.626 45.100 -0.049 0.000 1.014 228 G HN 0.900 nan 8.290 nan 0.000 0.541 229 G N -2.313 106.529 108.800 0.070 0.000 2.712 229 G HA2 0.368 4.329 3.960 0.001 0.000 0.683 229 G HA3 0.368 4.329 3.960 0.001 0.000 0.683 229 G C 1.074 175.989 174.900 0.025 0.000 1.320 229 G CA 0.275 45.402 45.100 0.046 0.000 0.847 229 G HN 1.800 nan 8.290 nan 0.000 0.553 230 G N -0.793 108.018 108.800 0.018 0.000 2.440 230 G HA2 0.225 4.186 3.960 0.001 0.000 0.218 230 G HA3 0.225 4.186 3.960 0.001 0.000 0.218 230 G C 1.344 176.254 174.900 0.016 0.000 1.154 230 G CA 1.984 47.093 45.100 0.015 0.000 0.767 230 G HN 1.371 nan 8.290 nan 0.000 0.552 234 Q N 2.678 122.345 119.800 -0.222 0.000 2.513 234 Q HA 0.129 4.470 4.340 0.001 0.000 0.227 234 Q C 0.799 176.653 176.000 -0.243 0.000 1.257 234 Q CA 0.243 55.800 55.803 -0.411 0.000 0.915 234 Q CB 0.471 28.622 28.738 -0.978 0.000 1.507 234 Q HN 0.075 nan 8.270 nan 0.000 0.543 235 K N 1.631 121.978 120.400 -0.088 0.000 2.442 235 K HA -0.155 4.166 4.320 0.001 0.000 0.198 235 K C 1.344 177.988 176.600 0.074 0.000 1.044 235 K CA 0.772 57.123 56.287 0.106 0.000 0.948 235 K CB 0.317 32.859 32.500 0.070 0.000 0.762 235 K HN 0.479 nan 8.250 nan 0.000 0.472 236 Q N 0.255 120.006 119.800 -0.082 0.000 2.170 236 Q HA -0.078 4.263 4.340 0.001 0.000 0.203 236 Q C 2.013 178.043 176.000 0.050 0.000 0.976 236 Q CA 0.877 56.648 55.803 -0.053 0.000 0.858 236 Q CB -0.541 28.167 28.738 -0.050 0.000 0.907 236 Q HN 0.001 nan 8.270 nan 0.000 0.433 237 V N 0.248 120.181 119.914 0.031 0.000 2.469 237 V HA -0.255 3.866 4.120 0.001 0.000 0.251 237 V C 1.650 177.707 176.094 -0.063 0.000 1.064 237 V CA 1.626 63.992 62.300 0.110 0.000 1.066 237 V CB -0.650 31.157 31.823 -0.028 0.000 0.667 237 V HN 0.279 nan 8.190 nan 0.000 0.461 238 F N 1.539 121.382 119.950 -0.177 0.000 2.134 238 F HA -0.211 4.317 4.527 0.001 0.000 0.299 238 F C 2.805 178.150 175.800 -0.759 0.000 1.097 238 F CA 1.842 59.537 58.000 -0.508 0.000 1.264 238 F CB -0.851 37.847 39.000 -0.504 0.000 1.001 238 F HN 0.266 nan 8.300 nan 0.000 0.479 239 S N -0.889 114.640 115.700 -0.285 0.000 2.382 239 S HA -0.244 4.227 4.470 0.001 0.000 0.228 239 S C 1.814 176.257 174.600 -0.262 0.000 1.027 239 S CA 1.262 59.290 58.200 -0.286 0.000 0.991 239 S CB -1.219 61.806 63.200 -0.292 0.000 0.823 239 S HN 0.388 nan 8.310 nan 0.000 0.469 240 Y N 1.763 122.055 120.300 -0.013 0.000 2.200 240 Y HA 0.154 4.704 4.550 0.001 0.000 0.290 240 Y C 2.366 178.351 175.900 0.142 0.000 1.137 240 Y CA 0.328 58.474 58.100 0.077 0.000 1.163 240 Y CB -0.705 37.895 38.460 0.233 0.000 0.988 240 Y HN 0.191 nan 8.280 nan 0.000 0.518 241 I N -0.968 119.725 120.570 0.204 0.000 2.151 241 I HA -0.381 3.790 4.170 0.001 0.000 0.243 241 I C 1.971 178.239 176.117 0.253 0.000 1.080 241 I CA 1.460 62.870 61.300 0.183 0.000 1.339 241 I CB -0.564 37.448 38.000 0.020 0.000 1.039 241 I HN 0.178 nan 8.210 nan 0.000 0.409 242 Y N 1.141 121.537 120.300 0.160 0.000 2.193 242 Y HA -0.278 4.273 4.550 0.001 0.000 0.285 242 Y C 2.665 178.598 175.900 0.056 0.000 1.166 242 Y CA 1.038 59.205 58.100 0.112 0.000 1.181 242 Y CB -1.247 37.264 38.460 0.084 0.000 0.976 242 Y HN 0.348 nan 8.280 nan 0.000 0.520 243 Q N -1.847 118.034 119.800 0.135 0.000 2.123 243 Q HA -0.164 4.177 4.340 0.001 0.000 0.199 243 Q C 1.780 177.753 176.000 -0.045 0.000 0.966 243 Q CA 1.479 57.255 55.803 -0.045 0.000 0.845 243 Q CB -0.299 28.284 28.738 -0.258 0.000 0.907 243 Q HN 0.491 nan 8.270 nan 0.000 0.439 244 Y N -0.500 119.899 120.300 0.165 0.000 2.314 244 Y HA -0.087 4.464 4.550 0.001 0.000 0.294 244 Y C 2.235 178.187 175.900 0.087 0.000 1.119 244 Y CA 0.180 58.357 58.100 0.129 0.000 1.179 244 Y CB -0.266 38.273 38.460 0.133 0.000 1.025 244 Y HN -0.128 nan 8.280 nan 0.000 0.541 245 V N 1.207 121.271 119.914 0.250 0.000 2.282 245 V HA -0.258 3.863 4.120 0.001 0.000 0.249 245 V C -0.411 175.770 176.094 0.145 0.000 1.057 245 V CA 2.258 64.662 62.300 0.173 0.000 1.032 245 V CB -1.759 30.183 31.823 0.198 0.000 0.645 245 V HN 0.284 nan 8.190 nan 0.000 0.447 246 P HA -0.102 nan 4.420 nan 0.000 0.219 246 P C 1.556 178.916 177.300 0.101 0.000 1.150 246 P CA 1.257 64.422 63.100 0.107 0.000 0.814 246 P CB -0.033 31.720 31.700 0.088 0.000 0.787 247 K N -0.784 119.687 120.400 0.119 0.000 2.057 247 K HA -0.025 4.295 4.320 0.001 0.000 0.206 247 K C 1.255 177.919 176.600 0.106 0.000 1.050 247 K CA 0.611 56.969 56.287 0.119 0.000 0.935 247 K CB -0.457 32.144 32.500 0.167 0.000 0.715 247 K HN 0.166 nan 8.250 nan 0.000 0.439 251 S N -0.589 115.169 115.700 0.096 0.000 3.490 251 S HA -0.256 4.215 4.470 0.001 0.000 0.301 251 S C 0.721 175.382 174.600 0.102 0.000 1.233 251 S CA 1.043 59.288 58.200 0.075 0.000 0.914 251 S CB -1.890 61.336 63.200 0.042 0.000 1.047 251 S HN 0.624 nan 8.310 nan 0.000 0.602 252 Y N 1.087 121.399 120.300 0.021 0.000 2.263 252 Y HA 0.281 4.831 4.550 0.001 0.000 0.292 252 Y C 0.673 176.591 175.900 0.031 0.000 1.130 252 Y CA 1.296 59.409 58.100 0.022 0.000 1.179 252 Y CB 0.229 38.708 38.460 0.031 0.000 0.998 252 Y HN 0.445 nan 8.280 nan 0.000 0.532 253 L N 1.637 122.856 121.223 -0.007 0.000 2.316 253 L HA 0.220 4.561 4.340 0.001 0.000 0.280 253 L C -0.939 175.911 176.870 -0.032 0.000 1.006 253 L CA -0.728 54.101 54.840 -0.017 0.000 0.836 253 L CB 1.205 43.395 42.059 0.218 0.000 1.221 253 L HN -0.071 nan 8.230 nan 0.000 0.418 254 D N 3.958 124.167 120.400 -0.318 0.000 2.483 254 D HA 0.313 4.954 4.640 0.001 0.000 0.220 254 D C -1.128 174.721 176.300 -0.751 0.000 1.173 254 D CA 0.202 53.966 54.000 -0.393 0.000 0.964 254 D CB -0.073 40.510 40.800 -0.362 0.000 1.046 254 D HN 0.048 nan 8.370 nan 0.000 0.517 255 F N 0.430 120.325 119.950 -0.091 0.000 2.565 255 F HA 0.185 4.713 4.527 0.001 0.000 0.313 255 F C 1.712 177.442 175.800 -0.116 0.000 1.091 255 F CA -0.941 56.994 58.000 -0.108 0.000 0.915 255 F CB 1.865 40.779 39.000 -0.144 0.000 1.208 255 F HN 0.125 nan 8.300 nan 0.000 0.453 256 S N -0.143 115.591 115.700 0.057 0.000 2.447 256 S HA -0.146 4.324 4.470 0.001 0.000 0.233 256 S C 1.371 175.950 174.600 -0.035 0.000 1.006 256 S CA 1.330 59.529 58.200 -0.001 0.000 0.957 256 S CB -0.322 62.874 63.200 -0.006 0.000 0.773 256 S HN 0.713 nan 8.310 nan 0.000 0.507 257 E N 1.498 121.647 120.200 -0.085 0.000 2.209 257 E HA 0.037 4.387 4.350 0.001 0.000 0.196 257 E C 1.568 177.993 176.600 -0.291 0.000 0.993 257 E CA 1.051 57.284 56.400 -0.279 0.000 0.819 257 E CB -0.369 28.919 29.700 -0.686 0.000 0.745 257 E HN 0.596 nan 8.360 nan 0.000 0.477 258 L N -0.399 120.730 121.223 -0.157 0.000 2.607 258 L HA 0.191 4.532 4.340 0.001 0.000 0.228 258 L C 1.305 178.187 176.870 0.020 0.000 1.123 258 L CA 0.165 54.978 54.840 -0.046 0.000 0.890 258 L CB 0.040 42.108 42.059 0.015 0.000 1.103 258 L HN 0.144 nan 8.230 nan 0.000 0.468 259 S N -2.419 113.280 115.700 -0.002 0.000 4.002 259 S HA 0.124 4.595 4.470 0.001 0.000 0.167 259 S C 1.055 175.644 174.600 -0.018 0.000 0.914 259 S CA -0.282 57.921 58.200 0.004 0.000 1.110 259 S CB 0.033 63.233 63.200 -0.001 0.000 1.714 259 S HN 0.038 nan 8.310 nan 0.000 0.858 260 D N 2.268 122.652 120.400 -0.026 0.000 2.144 260 D HA 0.016 4.657 4.640 0.001 0.000 0.200 260 D C 0.116 176.384 176.300 -0.055 0.000 0.978 260 D CA 1.181 55.160 54.000 -0.036 0.000 0.833 260 D CB -0.284 40.498 40.800 -0.030 0.000 0.961 260 D HN 0.430 nan 8.370 nan 0.000 0.470 261 D N 0.287 120.656 120.400 -0.051 0.000 2.491 261 D HA 0.099 4.740 4.640 0.001 0.000 0.228 261 D C 1.683 177.943 176.300 -0.067 0.000 1.183 261 D CA -0.213 53.752 54.000 -0.057 0.000 0.827 261 D CB 0.250 41.033 40.800 -0.028 0.000 0.989 261 D HN 0.210 nan 8.370 nan 0.000 0.494 262 I N 1.015 121.526 120.570 -0.098 0.000 2.454 262 I HA -0.269 3.902 4.170 0.001 0.000 0.254 262 I C 2.013 177.951 176.117 -0.298 0.000 1.156 262 I CA 1.059 62.314 61.300 -0.075 0.000 1.433 262 I CB 0.186 38.163 38.000 -0.038 0.000 1.082 262 I HN -0.041 nan 8.210 nan 0.000 0.432 263 S N -1.363 114.001 115.700 -0.560 0.000 2.507 263 S HA -0.159 4.312 4.470 0.001 0.000 0.235 263 S C 1.523 175.984 174.600 -0.230 0.000 0.988 263 S CA 1.028 58.785 58.200 -0.739 0.000 0.944 263 S CB -0.301 62.551 63.200 -0.581 0.000 0.762 263 S HN 0.520 nan 8.310 nan 0.000 0.526 264 D N -0.857 119.487 120.400 -0.093 0.000 2.395 264 D HA 0.161 4.802 4.640 0.001 0.000 0.213 264 D C 0.528 176.895 176.300 0.112 0.000 1.110 264 D CA -0.072 53.931 54.000 0.005 0.000 0.835 264 D CB 0.304 41.107 40.800 0.005 0.000 0.965 264 D HN 0.509 nan 8.370 nan 0.000 0.505 265 Y N 0.671 120.964 120.300 -0.013 0.000 2.422 265 Y HA 0.314 4.864 4.550 0.001 0.000 0.291 265 Y C 0.429 176.389 175.900 0.099 0.000 1.144 265 Y CA 0.450 58.573 58.100 0.038 0.000 1.208 265 Y CB 0.497 38.978 38.460 0.035 0.000 1.195 265 Y HN -0.253 nan 8.280 nan 0.000 0.535 266 I N 2.926 123.553 120.570 0.096 0.000 2.328 266 I HA 0.385 4.556 4.170 0.001 0.000 0.287 266 I C -1.072 175.244 176.117 0.332 0.000 1.012 266 I CA -0.769 60.618 61.300 0.146 0.000 1.195 266 I CB 1.118 39.322 38.000 0.339 0.000 1.350 266 I HN -0.077 nan 8.210 nan 0.000 0.464 267 V N 4.611 124.652 119.914 0.212 0.000 3.114 267 V HA 0.726 4.847 4.120 0.001 0.000 0.308 267 V C -2.809 173.346 176.094 0.102 0.000 1.168 267 V CA -2.273 60.065 62.300 0.064 0.000 1.015 267 V CB 1.884 33.710 31.823 0.005 0.000 1.050 267 V HN 0.365 nan 8.190 nan 0.000 0.433 268 P HA 0.413 nan 4.420 nan 0.000 0.276 268 P C -2.886 174.451 177.300 0.061 0.000 1.252 268 P CA -1.779 61.370 63.100 0.081 0.000 0.802 268 P CB 0.062 31.744 31.700 -0.030 0.000 1.035 269 P HA 0.242 nan 4.420 nan 0.000 0.275 269 P C 0.863 178.219 177.300 0.095 0.000 1.227 269 P CA -0.166 63.019 63.100 0.141 0.000 0.781 269 P CB 0.795 32.646 31.700 0.251 0.000 0.906 270 R N 2.393 122.945 120.500 0.086 0.000 2.092 270 R HA -0.007 4.334 4.340 0.001 0.000 0.231 270 R C 1.597 177.934 176.300 0.062 0.000 1.119 270 R CA 1.142 57.278 56.100 0.060 0.000 0.970 270 R CB -0.495 29.840 30.300 0.059 0.000 0.864 270 R HN 0.456 nan 8.270 nan 0.000 0.440 271 L N 0.613 121.887 121.223 0.084 0.000 2.675 271 L HA 0.159 4.500 4.340 0.001 0.000 0.239 271 L C 1.358 178.265 176.870 0.063 0.000 1.151 271 L CA 0.190 55.072 54.840 0.070 0.000 0.905 271 L CB -0.591 41.518 42.059 0.083 0.000 1.057 271 L HN 0.494 nan 8.230 nan 0.000 0.435 272 G N 1.181 110.024 108.800 0.071 0.000 2.611 272 G HA2 -0.424 3.537 3.960 0.001 0.000 0.301 272 G HA3 -0.424 3.537 3.960 0.001 0.000 0.301 272 G C 0.775 175.722 174.900 0.077 0.000 1.233 272 G CA 0.541 45.679 45.100 0.064 0.000 0.993 272 G HN 0.471 nan 8.290 nan 0.000 0.553 273 S N 0.571 116.302 115.700 0.052 0.000 2.671 273 S HA 0.195 4.666 4.470 0.001 0.000 0.220 273 S C 1.129 175.745 174.600 0.027 0.000 0.951 273 S CA 0.891 59.121 58.200 0.050 0.000 0.932 273 S CB 0.155 63.374 63.200 0.032 0.000 0.777 273 S HN 0.545 nan 8.310 nan 0.000 0.508 274 N N 1.150 119.864 118.700 0.023 0.000 2.203 274 N HA 0.381 5.122 4.740 0.001 0.000 0.207 274 N C 1.480 176.987 175.510 -0.005 0.000 1.130 274 N CA 0.600 53.651 53.050 0.001 0.000 0.861 274 N CB 0.388 38.873 38.487 -0.002 0.000 1.005 274 N HN 0.491 nan 8.380 nan 0.000 0.507 275 A N 0.871 123.692 122.820 0.001 0.000 1.865 275 A HA -0.077 4.243 4.320 0.001 0.000 0.217 275 A C 2.281 179.797 177.584 -0.114 0.000 1.191 275 A CA 2.122 54.135 52.037 -0.041 0.000 0.623 275 A CB -1.150 17.804 19.000 -0.076 0.000 0.826 275 A HN 0.307 nan 8.150 nan 0.000 0.444 276 G N -0.435 108.270 108.800 -0.157 0.000 2.418 276 G HA2 -0.171 3.790 3.960 0.001 0.000 0.217 276 G HA3 -0.171 3.790 3.960 0.001 0.000 0.217 276 G C 1.496 176.334 174.900 -0.104 0.000 1.158 276 G CA 1.259 46.257 45.100 -0.170 0.000 0.771 276 G HN 0.465 nan 8.290 nan 0.000 0.545 277 I N 0.803 121.331 120.570 -0.071 0.000 2.286 277 I HA 0.016 4.187 4.170 0.001 0.000 0.245 277 I C 2.572 178.677 176.117 -0.020 0.000 1.104 277 I CA 0.639 61.911 61.300 -0.047 0.000 1.397 277 I CB -0.189 37.785 38.000 -0.042 0.000 1.072 277 I HN 0.187 nan 8.210 nan 0.000 0.417 278 I N 0.353 120.918 120.570 -0.008 0.000 2.208 278 I HA -0.245 3.926 4.170 0.001 0.000 0.245 278 I C 2.445 178.608 176.117 0.076 0.000 1.097 278 I CA 1.556 62.875 61.300 0.030 0.000 1.363 278 I CB -1.001 37.029 38.000 0.051 0.000 1.051 278 I HN 0.368 nan 8.210 nan 0.000 0.413 279 G N 0.149 108.969 108.800 0.033 0.000 2.448 279 G HA2 -0.253 3.708 3.960 0.001 0.000 0.219 279 G HA3 -0.253 3.708 3.960 0.001 0.000 0.219 279 G C 1.706 176.606 174.900 -0.000 0.000 1.127 279 G CA 1.286 46.398 45.100 0.019 0.000 0.766 279 G HN 0.473 nan 8.290 nan 0.000 0.552 280 T N -0.352 114.188 114.554 -0.023 0.000 2.915 280 T HA 0.065 4.416 4.350 0.001 0.000 0.269 280 T C 2.350 177.057 174.700 0.011 0.000 1.071 280 T CA 0.742 62.825 62.100 -0.029 0.000 1.132 280 T CB -0.216 68.628 68.868 -0.040 0.000 0.878 280 T HN 0.219 nan 8.240 nan 0.000 0.479 281 L N 0.646 121.889 121.223 0.034 0.000 2.141 281 L HA 0.017 4.358 4.340 0.001 0.000 0.209 281 L C 2.857 179.785 176.870 0.097 0.000 1.094 281 L CA 0.524 55.392 54.840 0.047 0.000 0.763 281 L CB -0.617 41.459 42.059 0.029 0.000 0.908 281 L HN 0.163 nan 8.230 nan 0.000 0.437 282 V N 0.131 120.118 119.914 0.122 0.000 2.358 282 V HA -0.250 3.871 4.120 0.001 0.000 0.246 282 V C 2.401 178.561 176.094 0.111 0.000 1.047 282 V CA 1.486 63.875 62.300 0.148 0.000 1.035 282 V CB -0.346 31.546 31.823 0.115 0.000 0.658 282 V HN 0.335 nan 8.190 nan 0.000 0.452 283 L N 0.149 121.403 121.223 0.052 0.000 2.083 283 L HA -0.173 4.168 4.340 0.001 0.000 0.209 283 L C 2.731 179.624 176.870 0.039 0.000 1.083 283 L CA 1.480 56.336 54.840 0.027 0.000 0.752 283 L CB -0.791 41.259 42.059 -0.015 0.000 0.899 283 L HN 0.367 nan 8.230 nan 0.000 0.433 284 A N -0.419 122.429 122.820 0.047 0.000 1.858 284 A HA -0.313 4.007 4.320 0.001 0.000 0.216 284 A C 2.146 179.776 177.584 0.077 0.000 1.190 284 A CA 2.072 54.134 52.037 0.041 0.000 0.617 284 A CB -0.858 18.154 19.000 0.021 0.000 0.827 284 A HN 0.497 nan 8.150 nan 0.000 0.443 285 H N -0.147 118.928 119.070 0.009 0.000 2.319 285 H HA -0.126 4.430 4.556 0.001 0.000 0.299 285 H C 2.156 177.494 175.328 0.017 0.000 1.092 285 H CA 2.280 58.338 56.048 0.017 0.000 1.302 285 H CB -0.268 29.516 29.762 0.037 0.000 1.373 285 H HN 0.617 nan 8.280 nan 0.000 0.497 286 Q N -0.385 119.391 119.800 -0.041 0.000 2.084 286 Q HA -0.127 4.214 4.340 0.001 0.000 0.202 286 Q C 2.571 178.525 176.000 -0.076 0.000 0.978 286 Q CA 1.318 57.064 55.803 -0.096 0.000 0.844 286 Q CB -0.205 28.521 28.738 -0.020 0.000 0.898 286 Q HN 0.596 nan 8.270 nan 0.000 0.426 287 A N 0.843 123.648 122.820 -0.025 0.000 1.940 287 A HA -0.183 4.138 4.320 0.001 0.000 0.219 287 A C 2.046 179.610 177.584 -0.033 0.000 1.176 287 A CA 1.253 53.283 52.037 -0.010 0.000 0.631 287 A CB -0.523 18.487 19.000 0.017 0.000 0.814 287 A HN 0.358 nan 8.150 nan 0.000 0.446 288 L N -0.478 120.713 121.223 -0.053 0.000 2.109 288 L HA -0.122 4.219 4.340 0.001 0.000 0.207 288 L C 2.415 179.235 176.870 -0.083 0.000 1.086 288 L CA 2.039 56.849 54.840 -0.050 0.000 0.760 288 L CB -0.545 41.502 42.059 -0.019 0.000 0.910 288 L HN 0.474 nan 8.230 nan 0.000 0.437 289 Q N -0.538 119.166 119.800 -0.161 0.000 2.119 289 Q HA -0.141 4.200 4.340 0.001 0.000 0.201 289 Q C 2.259 178.210 176.000 -0.082 0.000 0.972 289 Q CA 1.468 57.182 55.803 -0.147 0.000 0.847 289 Q CB -0.350 28.251 28.738 -0.228 0.000 0.903 289 Q HN 0.688 nan 8.270 nan 0.000 0.433 290 A N 1.169 123.948 122.820 -0.068 0.000 1.972 290 A HA -0.199 4.122 4.320 0.001 0.000 0.219 290 A C 1.900 179.467 177.584 -0.029 0.000 1.169 290 A CA 1.176 53.188 52.037 -0.041 0.000 0.635 290 A CB -0.257 18.726 19.000 -0.029 0.000 0.810 290 A HN 0.224 nan 8.150 nan 0.000 0.446 291 E N -0.357 119.827 120.200 -0.027 0.000 2.152 291 E HA -0.070 4.281 4.350 0.001 0.000 0.192 291 E C 2.293 178.883 176.600 -0.017 0.000 0.983 291 E CA 0.909 57.299 56.400 -0.017 0.000 0.818 291 E CB -0.214 29.479 29.700 -0.011 0.000 0.758 291 E HN 0.588 nan 8.360 nan 0.000 0.467 292 A N 1.708 124.515 122.820 -0.023 0.000 1.930 292 A HA 0.060 4.381 4.320 0.001 0.000 0.217 292 A C 1.645 179.219 177.584 -0.017 0.000 1.175 292 A CA 1.040 53.066 52.037 -0.018 0.000 0.627 292 A CB -0.416 18.572 19.000 -0.020 0.000 0.815 292 A HN 0.246 nan 8.150 nan 0.000 0.443 293 A N 0.000 122.807 122.820 -0.022 0.000 2.254 293 A HA 0.000 4.321 4.320 0.001 0.000 0.244 293 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 293 A CB 0.000 18.986 19.000 -0.024 0.000 0.831 293 A HN 0.000 nan 8.150 nan 0.000 0.486