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 1tz3_1_A DATA FIRST_RESID 5 DATA SEQUENCE NKVWVIGDAS VDLVPEKQNS YLKCPGGASA NVGVCVARLG GECGFIGCLG DATA SEQUENCE DDDAGRFLRQ VFQDNGVDVT FLRLDADLTS AVLIVNXXXX XXXSFTYLVH DATA SEQUENCE PGADTYVSPQ DLPPFRQYEW FYFSSIGLTD RPAREACLEG ARRXREAGGY DATA SEQUENCE VLFDVNLRSK XWGNTDEIPE LIARSAALAS ICKVSADELC QLSGASHWQD DATA SEQUENCE ARYYLRDLGC DTTIISLGAD GALLITAEGE FHFPAPRVDV VDTTGAGDAF DATA SEQUENCE VGGLLFTLSR ANCWDHALLA EAISNANACG AXAVTAKGAX TALPFPDQLN DATA SEQUENCE TFLSSH 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.584 175.510 0.124 0.000 1.280 5 N CA 0.000 53.143 53.050 0.155 0.000 0.885 5 N CB 0.000 38.648 38.487 0.268 0.000 1.341 6 K N 1.219 121.684 120.400 0.109 0.000 2.270 6 K HA 0.440 4.764 4.320 0.006 0.000 0.276 6 K C -1.033 175.579 176.600 0.021 0.000 1.023 6 K CA -0.289 55.981 56.287 -0.028 0.000 0.955 6 K CB 0.924 33.321 32.500 -0.172 0.000 0.975 6 K HN 0.205 nan 8.250 nan 0.000 0.471 7 V N 5.085 124.946 119.914 -0.087 0.000 2.334 7 V HA 0.233 4.357 4.120 0.006 0.000 0.281 7 V C -1.083 174.981 176.094 -0.050 0.000 1.016 7 V CA -0.718 61.610 62.300 0.046 0.000 0.832 7 V CB 0.503 32.333 31.823 0.011 0.000 0.999 7 V HN 0.726 nan 8.190 nan 0.000 0.439 8 W N 3.907 125.309 121.300 0.170 0.000 2.338 8 W HA 0.609 5.274 4.660 0.008 0.000 0.307 8 W C -0.168 176.366 176.519 0.026 0.000 1.167 8 W CA -0.418 57.004 57.345 0.129 0.000 1.208 8 W CB 1.376 30.988 29.460 0.254 0.000 1.228 8 W HN 0.262 nan 8.180 nan 0.000 0.499 9 V N 6.142 126.189 119.914 0.221 0.000 2.495 9 V HA 0.514 4.638 4.120 0.006 0.000 0.298 9 V C -0.459 175.582 176.094 -0.088 0.000 1.031 9 V CA -1.212 61.172 62.300 0.139 0.000 0.871 9 V CB 1.628 33.549 31.823 0.164 0.000 0.988 9 V HN 0.477 nan 8.190 nan 0.000 0.432 10 I N 3.972 124.463 120.570 -0.131 0.000 2.582 10 I HA 0.891 5.065 4.170 0.006 0.000 0.292 10 I C 0.161 176.197 176.117 -0.134 0.000 1.066 10 I CA 0.397 61.522 61.300 -0.292 0.000 1.053 10 I CB 1.832 39.727 38.000 -0.175 0.000 1.241 10 I HN 0.811 nan 8.210 nan 0.000 0.421 11 G N 5.953 114.642 108.800 -0.186 0.000 2.366 11 G HA2 0.017 3.981 3.960 0.006 0.000 0.190 11 G HA3 0.017 3.981 3.960 0.006 0.000 0.190 11 G C -1.803 173.237 174.900 0.234 0.000 1.299 11 G CA -0.165 44.979 45.100 0.072 0.000 1.056 11 G HN 0.715 nan 8.290 nan 0.000 0.468 12 D N 0.618 121.185 120.400 0.278 0.000 2.255 12 D HA 0.607 5.251 4.640 0.006 0.000 0.249 12 D C -0.001 176.512 176.300 0.354 0.000 1.078 12 D CA 0.235 54.403 54.000 0.279 0.000 0.896 12 D CB 1.686 42.577 40.800 0.152 0.000 1.194 12 D HN 1.457 nan 8.370 nan 0.000 0.429 13 A N 1.645 124.630 122.820 0.274 0.000 2.499 13 A HA 0.521 4.845 4.320 0.006 0.000 0.280 13 A C -0.221 177.399 177.584 0.060 0.000 1.135 13 A CA -0.677 51.443 52.037 0.138 0.000 0.744 13 A CB 0.722 19.786 19.000 0.107 0.000 1.213 13 A HN 0.659 nan 8.150 nan 0.000 0.434 14 S N 0.397 116.103 115.700 0.010 0.000 2.786 14 S HA 0.808 5.281 4.470 0.006 0.000 0.307 14 S C -0.532 174.067 174.600 -0.002 0.000 1.121 14 S CA -0.759 57.444 58.200 0.006 0.000 0.975 14 S CB 1.575 64.770 63.200 -0.008 0.000 1.220 14 S HN 0.869 nan 8.310 nan 0.000 0.550 15 V N 2.292 122.222 119.914 0.027 0.000 2.266 15 V HA 0.328 4.452 4.120 0.006 0.000 0.271 15 V C -1.203 174.897 176.094 0.010 0.000 1.032 15 V CA -0.688 61.656 62.300 0.073 0.000 0.806 15 V CB 0.444 32.332 31.823 0.108 0.000 1.052 15 V HN 0.788 nan 8.190 nan 0.000 0.449 16 D N 4.321 124.724 120.400 0.006 0.000 2.383 16 D HA 0.325 4.969 4.640 0.006 0.000 0.252 16 D C -0.283 176.005 176.300 -0.021 0.000 1.166 16 D CA -0.110 53.886 54.000 -0.007 0.000 0.879 16 D CB 1.634 42.454 40.800 0.032 0.000 1.164 16 D HN 0.131 nan 8.370 nan 0.000 0.462 17 L N 3.038 124.206 121.223 -0.091 0.000 2.277 17 L HA 0.246 4.590 4.340 0.006 0.000 0.284 17 L C -0.334 176.475 176.870 -0.102 0.000 1.028 17 L CA -0.675 54.066 54.840 -0.164 0.000 0.835 17 L CB 1.564 43.349 42.059 -0.456 0.000 1.215 17 L HN 0.118 nan 8.230 nan 0.000 0.425 18 V N 6.460 126.394 119.914 0.035 0.000 2.333 18 V HA 0.339 4.463 4.120 0.006 0.000 0.274 18 V C -2.006 174.202 176.094 0.189 0.000 1.028 18 V CA -1.827 60.528 62.300 0.092 0.000 0.851 18 V CB 1.459 33.321 31.823 0.066 0.000 1.000 18 V HN 0.572 nan 8.190 nan 0.000 0.456 19 P HA -0.029 nan 4.420 nan 0.000 0.255 19 P C 0.451 177.807 177.300 0.093 0.000 1.173 19 P CA 0.558 63.795 63.100 0.229 0.000 0.780 19 P CB 0.732 32.535 31.700 0.171 0.000 0.758 20 E N 5.547 125.783 120.200 0.060 0.000 2.011 20 E HA -0.069 4.285 4.350 0.006 0.000 0.191 20 E C 0.213 176.812 176.600 -0.001 0.000 0.980 20 E CA 1.452 57.867 56.400 0.026 0.000 0.814 20 E CB 0.113 29.824 29.700 0.017 0.000 0.775 20 E HN 0.413 nan 8.360 nan 0.000 0.454 21 K N -1.338 119.046 120.400 -0.028 0.000 2.427 21 K HA 0.529 4.853 4.320 0.006 0.000 0.252 21 K C -0.562 175.994 176.600 -0.074 0.000 0.931 21 K CA -0.318 55.945 56.287 -0.039 0.000 0.793 21 K CB 1.164 33.643 32.500 -0.034 0.000 1.211 21 K HN -0.014 nan 8.250 nan 0.000 0.426 22 Q N 1.298 121.058 119.800 -0.066 0.000 1.961 22 Q HA 0.019 4.363 4.340 0.006 0.000 0.109 22 Q C 0.477 176.411 176.000 -0.111 0.000 0.857 22 Q CA 1.472 57.223 55.803 -0.087 0.000 1.015 22 Q CB -1.837 26.869 28.738 -0.054 0.000 1.528 22 Q HN 1.025 nan 8.270 nan 0.000 0.347 23 N N -1.839 116.764 118.700 -0.162 0.000 3.676 23 N HA 0.376 5.120 4.740 0.006 0.000 0.127 23 N C -0.128 175.275 175.510 -0.179 0.000 0.938 23 N CA 0.597 53.551 53.050 -0.161 0.000 3.118 23 N CB -0.687 37.742 38.487 -0.096 0.000 1.194 23 N HN 1.234 nan 8.380 nan 0.000 0.805 24 S N -0.284 115.266 115.700 -0.251 0.000 2.581 24 S HA 0.523 4.997 4.470 0.006 0.000 0.306 24 S C -2.094 172.408 174.600 -0.163 0.000 1.080 24 S CA -0.288 57.800 58.200 -0.186 0.000 0.925 24 S CB 0.119 63.269 63.200 -0.084 0.000 1.128 24 S HN 0.496 nan 8.310 nan 0.000 0.451 25 Y N 2.569 122.861 120.300 -0.014 0.000 2.335 25 Y HA 0.690 5.244 4.550 0.007 0.000 0.323 25 Y C 0.178 176.068 175.900 -0.017 0.000 1.224 25 Y CA -0.975 57.118 58.100 -0.012 0.000 1.241 25 Y CB 0.911 39.364 38.460 -0.012 0.000 1.235 25 Y HN 0.615 nan 8.280 nan 0.000 0.492 26 L N 3.208 124.545 121.223 0.189 0.000 2.307 26 L HA 0.417 4.761 4.340 0.006 0.000 0.284 26 L C -0.432 176.470 176.870 0.054 0.000 1.023 26 L CA -0.990 53.901 54.840 0.086 0.000 0.810 26 L CB 1.098 43.198 42.059 0.068 0.000 1.231 26 L HN 0.582 nan 8.230 nan 0.000 0.423 27 K N 5.333 125.743 120.400 0.015 0.000 2.267 27 K HA 0.539 4.862 4.320 0.006 0.000 0.282 27 K C -1.528 175.096 176.600 0.040 0.000 1.078 27 K CA -0.444 55.833 56.287 -0.017 0.000 0.903 27 K CB 0.113 32.539 32.500 -0.123 0.000 1.111 27 K HN 0.788 nan 8.250 nan 0.000 0.475 28 C N 3.071 122.416 119.300 0.074 0.000 2.609 28 C HA 0.531 4.995 4.460 0.006 0.000 0.313 28 C C -2.732 172.319 174.990 0.102 0.000 1.175 28 C CA -2.758 56.321 59.018 0.103 0.000 1.434 28 C CB 0.949 28.719 27.740 0.050 0.000 2.005 28 C HN 0.633 nan 8.230 nan 0.000 0.471 29 P HA 0.365 nan 4.420 nan 0.000 0.264 29 P C 0.445 177.685 177.300 -0.101 0.000 1.179 29 P CA 1.356 64.392 63.100 -0.107 0.000 0.763 29 P CB 0.360 31.869 31.700 -0.319 0.000 0.806 30 G N 0.363 109.098 108.800 -0.107 0.000 2.788 30 G HA2 0.715 4.678 3.960 0.006 0.000 0.293 30 G HA3 0.715 4.678 3.960 0.006 0.000 0.293 30 G C -0.800 174.062 174.900 -0.063 0.000 1.392 30 G CA -0.549 44.507 45.100 -0.072 0.000 0.810 30 G HN 0.748 nan 8.290 nan 0.000 0.508 31 G N -1.830 106.951 108.800 -0.031 0.000 3.226 31 G HA2 0.446 4.410 3.960 0.006 0.000 0.685 31 G HA3 0.446 4.410 3.960 0.006 0.000 0.685 31 G C 0.743 175.685 174.900 0.070 0.000 1.207 31 G CA 0.585 45.701 45.100 0.026 0.000 0.877 31 G HN 1.935 nan 8.290 nan 0.000 0.585 32 A N 2.161 125.038 122.820 0.096 0.000 1.848 32 A HA 0.001 4.325 4.320 0.006 0.000 0.217 32 A C 2.897 180.576 177.584 0.158 0.000 1.220 32 A CA 3.227 55.338 52.037 0.123 0.000 0.645 32 A CB -1.115 17.986 19.000 0.169 0.000 0.842 32 A HN 1.775 nan 8.150 nan 0.000 0.451 33 S N -0.251 115.629 115.700 0.301 0.000 2.372 33 S HA -0.173 4.301 4.470 0.006 0.000 0.227 33 S C 2.282 177.135 174.600 0.421 0.000 1.044 33 S CA 1.666 60.111 58.200 0.407 0.000 1.050 33 S CB -0.744 62.769 63.200 0.523 0.000 0.901 33 S HN 0.901 nan 8.310 nan 0.000 0.447 34 A N 2.143 125.219 122.820 0.428 0.000 1.841 34 A HA -0.240 4.084 4.320 0.006 0.000 0.216 34 A C 1.893 179.547 177.584 0.117 0.000 1.199 34 A CA 2.010 54.226 52.037 0.299 0.000 0.621 34 A CB -1.251 17.772 19.000 0.039 0.000 0.835 34 A HN 0.642 nan 8.150 nan 0.000 0.445 35 N N -0.389 118.315 118.700 0.006 0.000 2.049 35 N HA -0.195 4.548 4.740 0.006 0.000 0.198 35 N C 1.637 177.099 175.510 -0.080 0.000 1.030 35 N CA 1.745 54.758 53.050 -0.061 0.000 0.870 35 N CB -0.381 38.076 38.487 -0.049 0.000 1.045 35 N HN 0.258 nan 8.380 nan 0.000 0.434 36 V N 0.733 120.585 119.914 -0.103 0.000 2.332 36 V HA -0.211 3.913 4.120 0.006 0.000 0.248 36 V C 2.379 178.381 176.094 -0.154 0.000 1.055 36 V CA 2.162 64.330 62.300 -0.220 0.000 1.038 36 V CB -1.134 30.378 31.823 -0.519 0.000 0.651 36 V HN 0.496 nan 8.190 nan 0.000 0.450 37 G N -0.660 108.130 108.800 -0.017 0.000 2.402 37 G HA2 -0.172 3.792 3.960 0.006 0.000 0.216 37 G HA3 -0.172 3.792 3.960 0.006 0.000 0.216 37 G C 1.649 176.561 174.900 0.020 0.000 1.162 37 G CA 1.044 46.177 45.100 0.055 0.000 0.777 37 G HN 0.386 nan 8.290 nan 0.000 0.539 38 V N 0.168 120.092 119.914 0.018 0.000 2.515 38 V HA -0.181 3.943 4.120 0.006 0.000 0.250 38 V C 2.905 178.891 176.094 -0.179 0.000 1.058 38 V CA 1.544 63.795 62.300 -0.082 0.000 1.064 38 V CB -0.381 31.347 31.823 -0.157 0.000 0.675 38 V HN 0.602 nan 8.190 nan 0.000 0.461 39 C N -0.201 118.990 119.300 -0.182 0.000 2.442 39 C HA -0.122 4.342 4.460 0.006 0.000 0.279 39 C C 2.714 177.541 174.990 -0.271 0.000 1.237 39 C CA 1.423 60.294 59.018 -0.244 0.000 1.722 39 C CB -0.822 26.787 27.740 -0.219 0.000 2.056 39 C HN 0.400 nan 8.230 nan 0.000 0.469 40 V N 1.921 121.715 119.914 -0.200 0.000 2.324 40 V HA -0.198 3.925 4.120 0.006 0.000 0.250 40 V C 2.895 178.891 176.094 -0.162 0.000 1.060 40 V CA 2.387 64.596 62.300 -0.151 0.000 1.042 40 V CB -1.461 30.313 31.823 -0.081 0.000 0.650 40 V HN 0.737 nan 8.190 nan 0.000 0.450 41 A N -0.227 122.504 122.820 -0.148 0.000 1.877 41 A HA -0.222 4.102 4.320 0.006 0.000 0.216 41 A C 2.381 179.824 177.584 -0.236 0.000 1.186 41 A CA 1.793 53.747 52.037 -0.137 0.000 0.620 41 A CB -0.552 18.395 19.000 -0.088 0.000 0.822 41 A HN 0.473 nan 8.150 nan 0.000 0.443 42 R N -0.677 119.608 120.500 -0.359 0.000 2.139 42 R HA -0.079 4.265 4.340 0.006 0.000 0.243 42 R C 1.037 177.015 176.300 -0.536 0.000 1.145 42 R CA 1.245 56.992 56.100 -0.587 0.000 0.976 42 R CB -0.495 29.301 30.300 -0.840 0.000 0.866 42 R HN 0.492 nan 8.270 nan 0.000 0.449 43 L N 0.277 121.168 121.223 -0.554 0.000 2.718 43 L HA 0.131 4.474 4.340 0.006 0.000 0.242 43 L C 1.089 177.648 176.870 -0.519 0.000 1.203 43 L CA 0.240 54.626 54.840 -0.756 0.000 1.011 43 L CB -0.009 41.145 42.059 -1.508 0.000 1.250 43 L HN 0.418 nan 8.230 nan 0.000 0.437 44 G N -0.351 108.311 108.800 -0.230 0.000 2.175 44 G HA2 -0.272 3.691 3.960 0.006 0.000 0.265 44 G HA3 -0.272 3.691 3.960 0.006 0.000 0.265 44 G C 0.659 175.607 174.900 0.080 0.000 0.979 44 G CA 0.082 45.159 45.100 -0.038 0.000 0.663 44 G HN 0.567 nan 8.290 nan 0.000 0.533 45 G N -0.727 108.145 108.800 0.120 0.000 2.572 45 G HA2 0.477 4.441 3.960 0.006 0.000 0.261 45 G HA3 0.477 4.441 3.960 0.006 0.000 0.261 45 G C -0.155 174.774 174.900 0.049 0.000 1.197 45 G CA -0.002 45.220 45.100 0.204 0.000 0.870 45 G HN 0.368 nan 8.290 nan 0.000 0.548 46 E N -0.376 119.834 120.200 0.017 0.000 2.046 46 E HA 0.338 4.692 4.350 0.006 0.000 0.279 46 E C -0.966 175.573 176.600 -0.102 0.000 0.989 46 E CA -0.449 55.927 56.400 -0.040 0.000 0.798 46 E CB 0.850 30.527 29.700 -0.039 0.000 1.086 46 E HN 0.377 nan 8.360 nan 0.000 0.399 47 C N 3.590 122.820 119.300 -0.117 0.000 2.498 47 C HA 0.847 5.311 4.460 0.006 0.000 0.316 47 C C 0.067 174.938 174.990 -0.200 0.000 1.209 47 C CA -0.234 58.686 59.018 -0.162 0.000 1.518 47 C CB 0.517 28.211 27.740 -0.077 0.000 2.147 47 C HN 0.805 nan 8.230 nan 0.000 0.483 48 G N 3.784 112.375 108.800 -0.350 0.000 2.470 48 G HA2 0.600 4.564 3.960 0.006 0.000 0.320 48 G HA3 0.600 4.564 3.960 0.006 0.000 0.320 48 G C -1.355 173.591 174.900 0.076 0.000 1.245 48 G CA -0.310 44.635 45.100 -0.260 0.000 0.935 48 G HN 0.770 nan 8.290 nan 0.000 0.476 49 F N 3.052 122.972 119.950 -0.051 0.000 2.410 49 F HA 0.650 5.182 4.527 0.009 0.000 0.349 49 F C -0.021 175.847 175.800 0.114 0.000 1.117 49 F CA -1.097 56.849 58.000 -0.090 0.000 1.104 49 F CB 0.956 39.596 39.000 -0.601 0.000 1.122 49 F HN 0.219 nan 8.300 nan 0.000 0.483 50 I N 5.989 126.323 120.570 -0.393 0.000 2.362 50 I HA 0.737 4.911 4.170 0.006 0.000 0.289 50 I C 0.211 176.047 176.117 -0.469 0.000 0.994 50 I CA -0.375 60.826 61.300 -0.166 0.000 1.158 50 I CB 1.169 39.164 38.000 -0.008 0.000 1.315 50 I HN 0.782 nan 8.210 nan 0.000 0.451 51 G N 4.185 112.901 108.800 -0.140 0.000 2.320 51 G HA2 0.314 4.278 3.960 0.006 0.000 0.296 51 G HA3 0.314 4.278 3.960 0.006 0.000 0.296 51 G C -2.204 172.783 174.900 0.145 0.000 1.306 51 G CA -0.486 44.593 45.100 -0.035 0.000 0.836 51 G HN 0.577 nan 8.290 nan 0.000 0.517 52 C N -0.052 119.351 119.300 0.172 0.000 2.456 52 C HA 0.953 5.417 4.460 0.006 0.000 0.325 52 C C -0.142 174.944 174.990 0.161 0.000 1.217 52 C CA -0.316 58.794 59.018 0.153 0.000 1.687 52 C CB -0.087 27.739 27.740 0.143 0.000 2.270 52 C HN 0.695 nan 8.230 nan 0.000 0.499 53 L N 3.095 124.385 121.223 0.112 0.000 2.415 53 L HA 0.634 4.977 4.340 0.006 0.000 0.256 53 L C 0.549 177.436 176.870 0.028 0.000 1.010 53 L CA -0.488 54.404 54.840 0.087 0.000 0.826 53 L CB 1.942 44.070 42.059 0.115 0.000 1.405 53 L HN 0.808 nan 8.230 nan 0.000 0.410 54 G N -0.976 107.831 108.800 0.011 0.000 2.476 54 G HA2 0.150 4.114 3.960 0.006 0.000 0.269 54 G HA3 0.150 4.114 3.960 0.006 0.000 0.269 54 G C -0.157 174.748 174.900 0.008 0.000 1.195 54 G CA -0.128 44.964 45.100 -0.015 0.000 0.843 54 G HN 0.664 nan 8.290 nan 0.000 0.545 55 D N 0.410 120.809 120.400 -0.001 0.000 2.663 55 D HA 0.056 4.700 4.640 0.006 0.000 0.243 55 D C 0.267 176.575 176.300 0.014 0.000 1.218 55 D CA -0.351 53.655 54.000 0.010 0.000 0.846 55 D CB -0.252 40.549 40.800 0.003 0.000 1.014 55 D HN 0.458 nan 8.370 nan 0.000 0.476 56 D N -2.048 118.364 120.400 0.019 0.000 2.487 56 D HA 0.120 4.764 4.640 0.006 0.000 0.262 56 D C 0.985 177.310 176.300 0.041 0.000 1.130 56 D CA -0.568 53.445 54.000 0.021 0.000 1.038 56 D CB 0.574 41.381 40.800 0.012 0.000 1.142 56 D HN -0.308 nan 8.370 nan 0.000 0.575 57 D N 0.004 120.425 120.400 0.035 0.000 2.205 57 D HA -0.231 4.412 4.640 0.006 0.000 0.190 57 D C 2.028 178.396 176.300 0.113 0.000 1.002 57 D CA 2.946 56.975 54.000 0.048 0.000 0.848 57 D CB -0.886 39.915 40.800 0.002 0.000 0.975 57 D HN 0.566 nan 8.370 nan 0.000 0.449 58 A N 0.595 123.476 122.820 0.101 0.000 1.927 58 A HA -0.167 4.157 4.320 0.006 0.000 0.220 58 A C 2.346 180.038 177.584 0.181 0.000 1.185 58 A CA 2.780 54.932 52.037 0.192 0.000 0.639 58 A CB -1.299 17.766 19.000 0.109 0.000 0.820 58 A HN 0.350 nan 8.150 nan 0.000 0.451 59 G N -0.756 108.107 108.800 0.104 0.000 2.511 59 G HA2 -0.261 3.703 3.960 0.006 0.000 0.216 59 G HA3 -0.261 3.703 3.960 0.006 0.000 0.216 59 G C 1.751 176.697 174.900 0.076 0.000 1.218 59 G CA 1.009 46.156 45.100 0.078 0.000 0.788 59 G HN 0.578 nan 8.290 nan 0.000 0.560 60 R N -0.723 119.828 120.500 0.085 0.000 2.081 60 R HA -0.040 4.304 4.340 0.006 0.000 0.235 60 R C 2.347 178.702 176.300 0.091 0.000 1.131 60 R CA 1.279 57.425 56.100 0.076 0.000 0.960 60 R CB -0.611 29.733 30.300 0.073 0.000 0.856 60 R HN 0.413 nan 8.270 nan 0.000 0.436 61 F N 1.779 121.719 119.950 -0.017 0.000 2.043 61 F HA -0.232 4.299 4.527 0.006 0.000 0.297 61 F C 1.853 177.613 175.800 -0.066 0.000 1.121 61 F CA 1.566 59.544 58.000 -0.038 0.000 1.199 61 F CB -0.643 38.331 39.000 -0.043 0.000 0.968 61 F HN -0.098 nan 8.300 nan 0.000 0.478 62 L N 0.132 121.092 121.223 -0.439 0.000 2.046 62 L HA -0.217 4.127 4.340 0.006 0.000 0.208 62 L C 2.852 179.502 176.870 -0.367 0.000 1.077 62 L CA 1.750 56.226 54.840 -0.607 0.000 0.747 62 L CB -0.683 41.202 42.059 -0.289 0.000 0.896 62 L HN 0.189 nan 8.230 nan 0.000 0.432 63 R N -0.158 120.294 120.500 -0.080 0.000 2.081 63 R HA -0.250 4.094 4.340 0.006 0.000 0.235 63 R C 2.325 178.631 176.300 0.010 0.000 1.131 63 R CA 1.810 57.958 56.100 0.080 0.000 0.960 63 R CB -0.121 30.223 30.300 0.073 0.000 0.856 63 R HN 0.234 nan 8.270 nan 0.000 0.436 64 Q N 0.472 120.227 119.800 -0.074 0.000 2.020 64 Q HA -0.116 4.228 4.340 0.006 0.000 0.202 64 Q C 2.048 177.965 176.000 -0.138 0.000 0.982 64 Q CA 2.218 57.981 55.803 -0.067 0.000 0.838 64 Q CB -0.430 28.286 28.738 -0.036 0.000 0.899 64 Q HN 0.238 nan 8.270 nan 0.000 0.423 65 V N 0.450 120.166 119.914 -0.331 0.000 2.317 65 V HA -0.291 3.833 4.120 0.006 0.000 0.251 65 V C 2.063 177.966 176.094 -0.318 0.000 1.065 65 V CA 2.064 64.121 62.300 -0.406 0.000 1.049 65 V CB -0.776 30.623 31.823 -0.707 0.000 0.651 65 V HN 0.312 nan 8.190 nan 0.000 0.450 66 F N 0.317 120.127 119.950 -0.233 0.000 2.126 66 F HA -0.202 4.329 4.527 0.006 0.000 0.299 66 F C 2.617 178.346 175.800 -0.118 0.000 1.096 66 F CA 1.738 59.623 58.000 -0.191 0.000 1.255 66 F CB -0.688 38.189 39.000 -0.206 0.000 0.997 66 F HN 0.212 nan 8.300 nan 0.000 0.479 67 Q N -0.333 119.522 119.800 0.092 0.000 2.079 67 Q HA -0.178 4.165 4.340 0.006 0.000 0.200 67 Q C 1.718 177.728 176.000 0.018 0.000 0.974 67 Q CA 1.434 57.268 55.803 0.051 0.000 0.840 67 Q CB -0.320 28.439 28.738 0.036 0.000 0.898 67 Q HN 0.327 nan 8.270 nan 0.000 0.430 68 D N 0.600 120.992 120.400 -0.013 0.000 2.182 68 D HA -0.111 4.533 4.640 0.006 0.000 0.201 68 D C 1.093 177.391 176.300 -0.004 0.000 0.986 68 D CA 0.905 54.898 54.000 -0.012 0.000 0.847 68 D CB -0.195 40.584 40.800 -0.034 0.000 0.942 68 D HN 0.204 nan 8.370 nan 0.000 0.467 69 N N -0.451 118.233 118.700 -0.028 0.000 2.270 69 N HA 0.094 4.838 4.740 0.006 0.000 0.198 69 N C 1.000 176.491 175.510 -0.031 0.000 1.117 69 N CA 0.616 53.638 53.050 -0.047 0.000 0.845 69 N CB 1.311 39.735 38.487 -0.106 0.000 0.980 69 N HN 0.176 nan 8.380 nan 0.000 0.486 70 G N 0.637 109.439 108.800 0.003 0.000 2.136 70 G HA2 -0.255 3.709 3.960 0.006 0.000 0.242 70 G HA3 -0.255 3.709 3.960 0.006 0.000 0.242 70 G C 0.025 174.932 174.900 0.012 0.000 0.989 70 G CA 0.028 45.131 45.100 0.005 0.000 0.682 70 G HN 0.162 nan 8.290 nan 0.000 0.522 71 V N 0.781 120.725 119.914 0.050 0.000 2.546 71 V HA 0.447 4.571 4.120 0.006 0.000 0.284 71 V C 0.597 176.711 176.094 0.033 0.000 1.050 71 V CA -0.276 62.056 62.300 0.054 0.000 0.981 71 V CB 1.713 33.635 31.823 0.165 0.000 0.990 71 V HN 0.402 nan 8.190 nan 0.000 0.474 72 D N 3.332 123.733 120.400 0.001 0.000 2.348 72 D HA 0.199 4.843 4.640 0.006 0.000 0.253 72 D C 0.583 176.919 176.300 0.060 0.000 1.161 72 D CA -0.159 53.857 54.000 0.027 0.000 0.876 72 D CB 1.498 42.303 40.800 0.009 0.000 1.160 72 D HN 0.366 nan 8.370 nan 0.000 0.459 73 V N 1.009 120.962 119.914 0.065 0.000 3.214 73 V HA 0.147 4.270 4.120 0.006 0.000 0.330 73 V C 1.563 177.705 176.094 0.079 0.000 1.403 73 V CA -0.154 62.188 62.300 0.069 0.000 1.143 73 V CB -0.275 31.573 31.823 0.042 0.000 1.098 73 V HN 0.493 nan 8.190 nan 0.000 0.463 74 T N 1.253 115.858 114.554 0.085 0.000 2.849 74 T HA -0.047 4.307 4.350 0.006 0.000 0.270 74 T C 0.898 175.401 174.700 -0.329 0.000 1.066 74 T CA 2.141 64.182 62.100 -0.098 0.000 1.130 74 T CB -0.442 68.370 68.868 -0.093 0.000 0.864 74 T HN 0.611 nan 8.240 nan 0.000 0.481 75 F N 0.412 120.451 119.950 0.147 0.000 2.684 75 F HA 0.420 4.951 4.527 0.007 0.000 0.298 75 F C 0.060 175.918 175.800 0.097 0.000 1.120 75 F CA -0.910 57.160 58.000 0.116 0.000 1.332 75 F CB 0.250 39.337 39.000 0.145 0.000 0.986 75 F HN 0.015 nan 8.300 nan 0.000 0.524 76 L N 1.632 122.967 121.223 0.187 0.000 2.272 76 L HA 0.434 4.778 4.340 0.006 0.000 0.284 76 L C 0.160 177.099 176.870 0.115 0.000 1.045 76 L CA -0.539 54.419 54.840 0.196 0.000 0.842 76 L CB 0.469 42.651 42.059 0.204 0.000 1.224 76 L HN 0.100 nan 8.230 nan 0.000 0.430 77 R N 4.109 124.672 120.500 0.106 0.000 2.308 77 R HA 0.563 4.907 4.340 0.006 0.000 0.305 77 R C -1.367 174.972 176.300 0.065 0.000 1.053 77 R CA -0.591 55.546 56.100 0.063 0.000 0.957 77 R CB 0.728 31.059 30.300 0.052 0.000 1.022 77 R HN 0.645 nan 8.270 nan 0.000 0.461 78 L N 3.689 124.936 121.223 0.041 0.000 2.307 78 L HA 0.332 4.676 4.340 0.006 0.000 0.284 78 L C -0.573 176.302 176.870 0.008 0.000 1.023 78 L CA -0.045 54.815 54.840 0.033 0.000 0.810 78 L CB 1.752 43.832 42.059 0.034 0.000 1.231 78 L HN 0.624 nan 8.230 nan 0.000 0.423 79 D N 2.697 123.090 120.400 -0.012 0.000 2.471 79 D HA 0.350 4.994 4.640 0.006 0.000 0.245 79 D C 0.131 176.405 176.300 -0.044 0.000 1.116 79 D CA -0.346 53.632 54.000 -0.037 0.000 0.853 79 D CB 2.119 42.874 40.800 -0.075 0.000 1.123 79 D HN 0.617 nan 8.370 nan 0.000 0.540 80 A N 2.712 125.515 122.820 -0.028 0.000 2.236 80 A HA 0.209 4.533 4.320 0.006 0.000 0.214 80 A C 1.177 178.741 177.584 -0.033 0.000 1.287 80 A CA 1.147 53.170 52.037 -0.024 0.000 0.909 80 A CB -0.531 18.462 19.000 -0.012 0.000 0.839 80 A HN 0.652 nan 8.150 nan 0.000 0.486 81 D N -0.989 119.376 120.400 -0.058 0.000 2.480 81 D HA 0.491 5.135 4.640 0.006 0.000 0.243 81 D C 0.480 176.712 176.300 -0.113 0.000 1.120 81 D CA -0.042 53.918 54.000 -0.067 0.000 0.835 81 D CB -0.072 40.691 40.800 -0.062 0.000 1.204 81 D HN 0.391 nan 8.370 nan 0.000 0.513 82 L N 1.056 122.185 121.223 -0.157 0.000 2.358 82 L HA 0.637 4.981 4.340 0.006 0.000 0.268 82 L C 0.063 176.862 176.870 -0.119 0.000 1.032 82 L CA -0.803 53.899 54.840 -0.229 0.000 0.805 82 L CB 2.337 44.170 42.059 -0.377 0.000 1.253 82 L HN 0.167 nan 8.230 nan 0.000 0.452 83 T N -2.091 112.403 114.554 -0.100 0.000 2.833 83 T HA 0.359 4.713 4.350 0.006 0.000 0.297 83 T C -0.220 174.457 174.700 -0.038 0.000 1.015 83 T CA -0.744 61.325 62.100 -0.053 0.000 0.963 83 T CB 1.074 69.915 68.868 -0.046 0.000 0.955 83 T HN 0.408 nan 8.240 nan 0.000 0.449 84 S N 2.805 118.498 115.700 -0.012 0.000 2.546 84 S HA 0.389 4.863 4.470 0.006 0.000 0.290 84 S C 1.055 175.660 174.600 0.008 0.000 1.290 84 S CA -0.680 57.530 58.200 0.017 0.000 1.069 84 S CB -0.009 63.216 63.200 0.041 0.000 0.846 84 S HN 1.092 nan 8.310 nan 0.000 0.495 85 A N 3.900 126.732 122.820 0.019 0.000 2.546 85 A HA 0.402 4.725 4.320 0.006 0.000 0.243 85 A C 0.090 177.678 177.584 0.006 0.000 1.063 85 A CA -0.218 51.824 52.037 0.008 0.000 0.757 85 A CB -0.125 18.892 19.000 0.028 0.000 0.991 85 A HN 0.643 nan 8.150 nan 0.000 0.503 86 V N 3.131 123.037 119.914 -0.012 0.000 2.864 86 V HA 0.736 4.860 4.120 0.006 0.000 0.314 86 V C -0.282 175.791 176.094 -0.034 0.000 1.073 86 V CA -0.463 61.822 62.300 -0.025 0.000 0.956 86 V CB 1.415 33.215 31.823 -0.038 0.000 1.023 86 V HN 1.191 nan 8.190 nan 0.000 0.435 87 L N 1.400 122.581 121.223 -0.070 0.000 2.568 87 L HA 0.769 5.113 4.340 0.006 0.000 0.257 87 L C -1.220 175.569 176.870 -0.134 0.000 1.024 87 L CA -0.600 54.181 54.840 -0.097 0.000 0.854 87 L CB 2.048 44.022 42.059 -0.140 0.000 1.460 87 L HN 0.463 nan 8.230 nan 0.000 0.409 88 I N 1.857 122.349 120.570 -0.130 0.000 2.382 88 I HA 0.521 4.694 4.170 0.006 0.000 0.286 88 I C -0.509 175.607 176.117 -0.001 0.000 1.002 88 I CA -1.045 60.153 61.300 -0.170 0.000 1.135 88 I CB 1.896 39.780 38.000 -0.194 0.000 1.288 88 I HN 0.409 nan 8.210 nan 0.000 0.448 89 V N 6.867 126.804 119.914 0.039 0.000 2.732 89 V HA 0.374 4.497 4.120 0.006 0.000 0.297 89 V C 0.180 176.247 176.094 -0.045 0.000 1.060 89 V CA -0.425 61.913 62.300 0.063 0.000 1.038 89 V CB 1.166 33.048 31.823 0.098 0.000 1.003 89 V HN 0.726 nan 8.190 nan 0.000 0.481 99 F N 0.939 120.792 119.950 -0.162 0.000 2.617 99 F HA 0.542 5.073 4.527 0.006 0.000 0.325 99 F C 0.051 175.497 175.800 -0.591 0.000 1.179 99 F CA -0.379 57.389 58.000 -0.387 0.000 0.965 99 F CB 2.379 41.083 39.000 -0.493 0.000 1.232 99 F HN 0.668 nan 8.300 nan 0.000 0.461 100 T N 3.705 118.130 114.554 -0.214 0.000 2.744 100 T HA 0.326 4.680 4.350 0.006 0.000 0.291 100 T C -0.808 173.719 174.700 -0.288 0.000 0.957 100 T CA -0.285 61.702 62.100 -0.188 0.000 1.002 100 T CB 0.089 68.928 68.868 -0.048 0.000 0.919 100 T HN 0.206 nan 8.240 nan 0.000 0.468 101 Y N 3.953 124.295 120.300 0.070 0.000 2.676 101 Y HA 0.308 4.864 4.550 0.010 0.000 0.338 101 Y C 1.382 177.291 175.900 0.015 0.000 1.057 101 Y CA -0.954 57.158 58.100 0.020 0.000 1.314 101 Y CB -0.377 38.093 38.460 0.018 0.000 1.164 101 Y HN 0.557 nan 8.280 nan 0.000 0.509 102 L N 1.131 122.403 121.223 0.080 0.000 1.924 102 L HA -0.161 4.182 4.340 0.006 0.000 0.222 102 L C 0.532 177.396 176.870 -0.009 0.000 1.081 102 L CA 0.799 55.668 54.840 0.049 0.000 0.780 102 L CB -0.697 41.360 42.059 -0.003 0.000 0.891 102 L HN 0.226 nan 8.230 nan 0.000 0.434 103 V N 0.601 120.446 119.914 -0.115 0.000 2.475 103 V HA -0.119 4.005 4.120 0.006 0.000 0.292 103 V C 1.134 177.042 176.094 -0.310 0.000 1.003 103 V CA 0.126 62.209 62.300 -0.362 0.000 1.120 103 V CB -0.263 31.438 31.823 -0.204 0.000 0.937 103 V HN 0.385 nan 8.190 nan 0.000 0.476 104 H N 5.531 124.641 119.070 0.067 0.000 2.648 104 H HA 0.019 4.579 4.556 0.005 0.000 0.306 104 H C -0.426 174.925 175.328 0.037 0.000 1.027 104 H CA 1.022 57.102 56.048 0.053 0.000 1.201 104 H CB -2.094 27.698 29.762 0.050 0.000 1.496 104 H HN 0.455 nan 8.280 nan 0.000 0.669 105 P HA -0.012 nan 4.420 nan 0.000 0.216 105 P C 0.224 177.590 177.300 0.110 0.000 1.153 105 P CA 1.992 65.178 63.100 0.143 0.000 0.858 105 P CB -0.355 31.488 31.700 0.238 0.000 0.789 106 G N -1.062 107.785 108.800 0.079 0.000 3.391 106 G HA2 -0.031 3.933 3.960 0.006 0.000 0.675 106 G HA3 -0.031 3.933 3.960 0.006 0.000 0.675 106 G C 0.866 175.867 174.900 0.168 0.000 0.899 106 G CA -0.262 44.878 45.100 0.067 0.000 0.755 106 G HN 0.359 nan 8.290 nan 0.000 0.475 107 A N 2.111 124.980 122.820 0.081 0.000 2.084 107 A HA -0.047 4.277 4.320 0.006 0.000 0.221 107 A C 2.107 179.807 177.584 0.195 0.000 1.161 107 A CA 2.439 54.502 52.037 0.043 0.000 0.653 107 A CB -0.472 18.498 19.000 -0.050 0.000 0.802 107 A HN 1.362 nan 8.150 nan 0.000 0.457 108 D N -0.471 120.032 120.400 0.172 0.000 2.144 108 D HA -0.172 4.472 4.640 0.006 0.000 0.199 108 D C 1.683 178.082 176.300 0.165 0.000 0.984 108 D CA 1.609 55.712 54.000 0.172 0.000 0.834 108 D CB -1.057 39.832 40.800 0.149 0.000 0.955 108 D HN 0.467 nan 8.370 nan 0.000 0.465 109 T N -2.949 111.701 114.554 0.159 0.000 3.139 109 T HA -0.157 4.197 4.350 0.006 0.000 0.267 109 T C 0.813 175.493 174.700 -0.034 0.000 1.164 109 T CA 0.430 62.547 62.100 0.027 0.000 1.075 109 T CB -0.625 68.197 68.868 -0.076 0.000 0.904 109 T HN 0.239 nan 8.240 nan 0.000 0.540 110 Y N 1.312 121.611 120.300 -0.002 0.000 2.466 110 Y HA 0.404 4.961 4.550 0.013 0.000 0.272 110 Y C 1.061 176.961 175.900 -0.001 0.000 1.169 110 Y CA -1.462 56.637 58.100 -0.001 0.000 1.285 110 Y CB -0.346 38.119 38.460 0.008 0.000 1.078 110 Y HN 0.093 nan 8.280 nan 0.000 0.523 111 V N 1.191 121.174 119.914 0.115 0.000 2.872 111 V HA 0.212 4.336 4.120 0.006 0.000 0.307 111 V C 0.461 176.568 176.094 0.021 0.000 1.072 111 V CA -0.238 62.101 62.300 0.065 0.000 1.148 111 V CB 0.662 32.505 31.823 0.034 0.000 0.954 111 V HN 0.318 nan 8.190 nan 0.000 0.490 112 S N 2.207 117.913 115.700 0.011 0.000 2.588 112 S HA 0.549 5.023 4.470 0.006 0.000 0.275 112 S C -2.364 172.214 174.600 -0.037 0.000 1.130 112 S CA -1.551 56.638 58.200 -0.018 0.000 0.855 112 S CB 1.973 65.167 63.200 -0.010 0.000 1.116 112 S HN 0.384 nan 8.310 nan 0.000 0.472 113 P HA -0.162 nan 4.420 nan 0.000 0.219 113 P C 1.127 178.368 177.300 -0.098 0.000 1.145 113 P CA 1.425 64.471 63.100 -0.091 0.000 0.813 113 P CB 0.068 31.712 31.700 -0.093 0.000 0.771 114 Q N -1.348 118.414 119.800 -0.063 0.000 2.269 114 Q HA -0.080 4.264 4.340 0.006 0.000 0.201 114 Q C 1.366 177.349 176.000 -0.029 0.000 0.946 114 Q CA 0.758 56.529 55.803 -0.054 0.000 0.877 114 Q CB -0.157 28.562 28.738 -0.031 0.000 0.963 114 Q HN 0.280 nan 8.270 nan 0.000 0.472 115 D N 0.003 120.398 120.400 -0.008 0.000 2.371 115 D HA -0.062 4.581 4.640 0.006 0.000 0.221 115 D C -0.093 176.225 176.300 0.029 0.000 0.986 115 D CA 0.370 54.400 54.000 0.051 0.000 0.899 115 D CB 0.190 41.023 40.800 0.055 0.000 0.902 115 D HN 0.122 nan 8.370 nan 0.000 0.530 116 L N 2.307 123.457 121.223 -0.121 0.000 2.426 116 L HA 0.198 4.541 4.340 0.006 0.000 0.271 116 L C -1.784 174.738 176.870 -0.580 0.000 1.169 116 L CA -1.156 53.473 54.840 -0.351 0.000 0.836 116 L CB 0.430 42.272 42.059 -0.362 0.000 1.112 116 L HN -0.090 nan 8.230 nan 0.000 0.465 117 P HA 0.466 nan 4.420 nan 0.000 0.285 117 P C -2.868 173.675 177.300 -1.261 0.000 1.285 117 P CA -2.249 60.047 63.100 -1.341 0.000 0.854 117 P CB 0.735 30.974 31.700 -2.435 0.000 1.180 118 P HA 0.249 nan 4.420 nan 0.000 0.276 118 P C -0.816 176.165 177.300 -0.531 0.000 1.243 118 P CA 0.395 63.165 63.100 -0.550 0.000 0.768 118 P CB -0.057 31.503 31.700 -0.233 0.000 0.856 119 F N 2.578 122.359 119.950 -0.282 0.000 2.399 119 F HA 0.440 4.969 4.527 0.003 0.000 0.334 119 F C 1.443 177.190 175.800 -0.088 0.000 1.097 119 F CA -0.418 57.460 58.000 -0.203 0.000 1.076 119 F CB 0.889 39.735 39.000 -0.256 0.000 1.162 119 F HN 0.060 nan 8.300 nan 0.000 0.495 120 R N 0.653 121.290 120.500 0.228 0.000 2.691 120 R HA 0.303 4.646 4.340 0.006 0.000 0.259 120 R C -0.316 175.989 176.300 0.007 0.000 1.048 120 R CA -1.080 55.082 56.100 0.103 0.000 1.086 120 R CB 1.255 31.641 30.300 0.144 0.000 1.166 120 R HN 0.669 nan 8.270 nan 0.000 0.526 121 Q N 0.993 120.728 119.800 -0.108 0.000 2.337 121 Q HA -0.072 4.271 4.340 0.006 0.000 0.270 121 Q C -0.765 175.080 176.000 -0.259 0.000 1.002 121 Q CA 0.236 55.829 55.803 -0.350 0.000 0.888 121 Q CB 0.321 28.724 28.738 -0.559 0.000 1.222 121 Q HN 0.621 nan 8.270 nan 0.000 0.400 122 Y N -0.485 119.687 120.300 -0.213 0.000 4.936 122 Y HA -0.295 4.259 4.550 0.007 0.000 0.266 122 Y C -0.066 175.806 175.900 -0.047 0.000 0.909 122 Y CA 1.027 59.019 58.100 -0.181 0.000 1.828 122 Y CB -1.729 36.749 38.460 0.031 0.000 1.283 122 Y HN 0.714 nan 8.280 nan 0.000 0.511 123 E N -0.855 119.408 120.200 0.104 0.000 2.435 123 E HA 0.202 4.556 4.350 0.006 0.000 0.254 123 E C -0.368 176.317 176.600 0.143 0.000 1.289 123 E CA -0.074 56.471 56.400 0.240 0.000 0.983 123 E CB 0.402 30.304 29.700 0.337 0.000 1.010 123 E HN 0.231 nan 8.360 nan 0.000 0.509 124 W N 0.580 122.020 121.300 0.232 0.000 2.785 124 W HA 0.367 5.030 4.660 0.006 0.000 0.333 124 W C -1.079 175.601 176.519 0.269 0.000 1.062 124 W CA -0.508 56.977 57.345 0.233 0.000 1.233 124 W CB 0.998 30.565 29.460 0.178 0.000 1.413 124 W HN 0.285 nan 8.180 nan 0.000 0.489 125 F N 4.753 124.861 119.950 0.264 0.000 2.482 125 F HA 0.497 5.026 4.527 0.003 0.000 0.331 125 F C -1.234 174.794 175.800 0.379 0.000 1.115 125 F CA -1.429 56.677 58.000 0.178 0.000 0.955 125 F CB 0.750 39.655 39.000 -0.159 0.000 1.136 125 F HN 0.292 nan 8.300 nan 0.000 0.452 126 Y N 7.897 128.007 120.300 -0.318 0.000 2.446 126 Y HA 0.707 5.265 4.550 0.012 0.000 0.345 126 Y C -1.794 174.018 175.900 -0.147 0.000 0.984 126 Y CA -1.486 56.543 58.100 -0.119 0.000 1.058 126 Y CB 1.366 39.798 38.460 -0.047 0.000 1.220 126 Y HN 0.589 nan 8.280 nan 0.000 0.455 127 F N 1.541 120.625 119.950 -1.443 0.000 2.807 127 F HA 0.762 5.289 4.527 0.000 0.000 0.316 127 F C -1.489 173.866 175.800 -0.742 0.000 1.162 127 F CA -0.516 56.910 58.000 -0.958 0.000 0.910 127 F CB 0.447 39.263 39.000 -0.308 0.000 1.314 127 F HN 0.552 nan 8.300 nan 0.000 0.454 128 S N -0.490 115.022 115.700 -0.313 0.000 2.851 128 S HA 0.568 5.042 4.470 0.006 0.000 0.313 128 S C 0.071 174.796 174.600 0.208 0.000 1.163 128 S CA -0.093 57.937 58.200 -0.282 0.000 0.850 128 S CB 1.004 64.106 63.200 -0.163 0.000 1.245 128 S HN 0.829 nan 8.310 nan 0.000 0.558 129 S N 0.582 116.403 115.700 0.200 0.000 2.382 129 S HA -0.019 4.454 4.470 0.006 0.000 0.228 129 S C 1.795 176.631 174.600 0.394 0.000 1.027 129 S CA 1.253 59.722 58.200 0.447 0.000 0.991 129 S CB -0.908 62.529 63.200 0.396 0.000 0.823 129 S HN 0.579 nan 8.310 nan 0.000 0.469 130 I N 2.093 122.805 120.570 0.237 0.000 2.091 130 I HA -0.218 3.956 4.170 0.006 0.000 0.239 130 I C 2.801 178.947 176.117 0.048 0.000 1.061 130 I CA 1.518 62.891 61.300 0.123 0.000 1.317 130 I CB -1.127 36.934 38.000 0.103 0.000 1.031 130 I HN 0.418 nan 8.210 nan 0.000 0.401 131 G N 0.651 109.519 108.800 0.112 0.000 2.501 131 G HA2 -0.149 3.815 3.960 0.006 0.000 0.220 131 G HA3 -0.149 3.815 3.960 0.006 0.000 0.220 131 G C 1.573 176.502 174.900 0.047 0.000 1.114 131 G CA 0.419 45.570 45.100 0.085 0.000 0.757 131 G HN 0.334 nan 8.290 nan 0.000 0.559 132 L N 0.227 121.505 121.223 0.091 0.000 2.529 132 L HA 0.051 4.395 4.340 0.006 0.000 0.223 132 L C 2.826 179.521 176.870 -0.293 0.000 1.113 132 L CA 0.436 55.301 54.840 0.041 0.000 0.861 132 L CB -0.446 41.786 42.059 0.288 0.000 1.012 132 L HN 0.097 nan 8.230 nan 0.000 0.461 133 T N -0.664 113.540 114.554 -0.583 0.000 2.580 133 T HA -0.146 4.208 4.350 0.006 0.000 0.265 133 T C 0.722 175.029 174.700 -0.654 0.000 1.063 133 T CA 1.200 62.621 62.100 -1.132 0.000 1.170 133 T CB -0.121 68.179 68.868 -0.946 0.000 0.863 133 T HN 0.308 nan 8.240 nan 0.000 0.418 134 D N -0.154 120.015 120.400 -0.386 0.000 2.326 134 D HA 0.533 5.177 4.640 0.006 0.000 0.251 134 D C 1.436 177.611 176.300 -0.209 0.000 1.023 134 D CA -0.179 53.658 54.000 -0.271 0.000 0.966 134 D CB 1.135 41.793 40.800 -0.237 0.000 1.156 134 D HN 0.134 nan 8.370 nan 0.000 0.494 135 R N 1.751 122.137 120.500 -0.189 0.000 2.446 135 R HA -0.199 4.145 4.340 0.006 0.000 0.206 135 R C -0.872 175.341 176.300 -0.146 0.000 1.011 135 R CA 2.508 58.514 56.100 -0.156 0.000 0.780 135 R CB -2.879 27.327 30.300 -0.157 0.000 0.782 135 R HN 0.458 nan 8.270 nan 0.000 0.428 136 P HA -0.266 nan 4.420 nan 0.000 0.210 136 P C 1.691 178.936 177.300 -0.092 0.000 1.151 136 P CA 2.539 65.564 63.100 -0.125 0.000 0.949 136 P CB -0.546 31.067 31.700 -0.145 0.000 0.786 137 A N -0.307 122.460 122.820 -0.088 0.000 1.954 137 A HA -0.351 3.973 4.320 0.006 0.000 0.222 137 A C 2.415 179.964 177.584 -0.057 0.000 1.199 137 A CA 2.706 54.711 52.037 -0.054 0.000 0.657 137 A CB -1.517 17.456 19.000 -0.044 0.000 0.823 137 A HN 0.147 nan 8.150 nan 0.000 0.463 138 R N -0.467 119.987 120.500 -0.077 0.000 2.105 138 R HA -0.201 4.143 4.340 0.006 0.000 0.239 138 R C 1.803 178.061 176.300 -0.069 0.000 1.135 138 R CA 1.988 58.053 56.100 -0.059 0.000 0.967 138 R CB -0.243 30.017 30.300 -0.066 0.000 0.861 138 R HN 0.554 nan 8.270 nan 0.000 0.442 139 E N -0.028 120.126 120.200 -0.076 0.000 2.216 139 E HA -0.012 4.342 4.350 0.006 0.000 0.192 139 E C 1.696 178.236 176.600 -0.099 0.000 0.988 139 E CA 1.084 57.433 56.400 -0.085 0.000 0.834 139 E CB 0.007 29.662 29.700 -0.075 0.000 0.772 139 E HN 0.473 nan 8.360 nan 0.000 0.479 140 A N 0.028 122.799 122.820 -0.081 0.000 1.930 140 A HA -0.168 4.155 4.320 0.006 0.000 0.217 140 A C 2.242 179.782 177.584 -0.073 0.000 1.175 140 A CA 1.183 53.179 52.037 -0.068 0.000 0.627 140 A CB -0.752 18.228 19.000 -0.033 0.000 0.815 140 A HN 0.395 nan 8.150 nan 0.000 0.443 141 C N -0.808 118.427 119.300 -0.109 0.000 2.476 141 C HA 0.036 4.499 4.460 0.006 0.000 0.278 141 C C 2.599 177.293 174.990 -0.493 0.000 1.274 141 C CA 0.853 59.718 59.018 -0.256 0.000 1.713 141 C CB -1.462 26.101 27.740 -0.295 0.000 2.039 141 C HN 0.606 nan 8.230 nan 0.000 0.484 142 L N 0.710 121.725 121.223 -0.346 0.000 2.109 142 L HA -0.085 4.258 4.340 0.006 0.000 0.207 142 L C 2.725 179.435 176.870 -0.267 0.000 1.086 142 L CA 1.315 55.976 54.840 -0.298 0.000 0.760 142 L CB -0.660 41.303 42.059 -0.160 0.000 0.910 142 L HN 0.280 nan 8.230 nan 0.000 0.437 143 E N 0.818 120.883 120.200 -0.226 0.000 2.047 143 E HA -0.129 4.225 4.350 0.006 0.000 0.191 143 E C 2.096 178.523 176.600 -0.287 0.000 0.987 143 E CA 1.484 57.760 56.400 -0.206 0.000 0.799 143 E CB -0.488 29.116 29.700 -0.160 0.000 0.752 143 E HN 0.283 nan 8.360 nan 0.000 0.449 144 G N 0.698 109.282 108.800 -0.360 0.000 2.459 144 G HA2 -0.289 3.675 3.960 0.006 0.000 0.217 144 G HA3 -0.289 3.675 3.960 0.006 0.000 0.217 144 G C 1.762 175.994 174.900 -1.114 0.000 1.183 144 G CA 1.810 46.537 45.100 -0.622 0.000 0.776 144 G HN 0.478 nan 8.290 nan 0.000 0.552 145 A N 0.641 122.823 122.820 -1.063 0.000 1.873 145 A HA -0.141 4.183 4.320 0.006 0.000 0.218 145 A C 2.354 179.699 177.584 -0.399 0.000 1.193 145 A CA 2.162 53.805 52.037 -0.657 0.000 0.629 145 A CB -0.605 18.260 19.000 -0.225 0.000 0.826 145 A HN 0.386 nan 8.150 nan 0.000 0.447 146 R N -0.195 120.127 120.500 -0.296 0.000 2.083 146 R HA -0.116 4.228 4.340 0.006 0.000 0.237 146 R C 1.126 177.312 176.300 -0.190 0.000 1.137 146 R CA 1.028 57.012 56.100 -0.194 0.000 0.951 146 R CB -0.219 29.988 30.300 -0.156 0.000 0.851 146 R HN 0.561 nan 8.270 nan 0.000 0.434 150 E N 1.337 121.455 120.200 -0.137 0.000 2.150 150 E HA -0.002 4.352 4.350 0.006 0.000 0.193 150 E C 1.484 178.006 176.600 -0.130 0.000 0.985 150 E CA 1.292 57.622 56.400 -0.117 0.000 0.814 150 E CB 0.113 29.754 29.700 -0.099 0.000 0.752 150 E HN 0.330 nan 8.360 nan 0.000 0.466 151 A N -0.099 122.640 122.820 -0.135 0.000 2.119 151 A HA 0.117 4.441 4.320 0.006 0.000 0.217 151 A C 1.783 179.231 177.584 -0.226 0.000 1.153 151 A CA 1.176 53.131 52.037 -0.137 0.000 0.692 151 A CB -0.391 18.571 19.000 -0.065 0.000 0.799 151 A HN 0.492 nan 8.150 nan 0.000 0.458 152 G N -2.705 105.926 108.800 -0.282 0.000 2.148 152 G HA2 0.026 3.990 3.960 0.006 0.000 0.203 152 G HA3 0.026 3.990 3.960 0.006 0.000 0.203 152 G C 0.708 175.254 174.900 -0.590 0.000 0.993 152 G CA 0.272 45.129 45.100 -0.405 0.000 0.661 152 G HN 1.252 nan 8.290 nan 0.000 0.518 153 G N -1.003 107.486 108.800 -0.518 0.000 2.509 153 G HA2 0.658 4.622 3.960 0.006 0.000 0.269 153 G HA3 0.658 4.622 3.960 0.006 0.000 0.269 153 G C -0.556 173.800 174.900 -0.907 0.000 1.416 153 G CA -0.787 43.908 45.100 -0.675 0.000 1.052 153 G HN 0.358 nan 8.290 nan 0.000 0.542 154 Y N -2.464 117.508 120.300 -0.547 0.000 2.576 154 Y HA 0.589 5.142 4.550 0.005 0.000 0.346 154 Y C -0.170 175.489 175.900 -0.402 0.000 1.018 154 Y CA -0.996 56.651 58.100 -0.755 0.000 1.050 154 Y CB 2.414 39.674 38.460 -1.999 0.000 1.280 154 Y HN 0.284 nan 8.280 nan 0.000 0.474 155 V N 3.068 123.015 119.914 0.055 0.000 2.588 155 V HA 0.436 4.560 4.120 0.006 0.000 0.304 155 V C -1.363 174.969 176.094 0.397 0.000 1.042 155 V CA -0.730 61.767 62.300 0.328 0.000 0.877 155 V CB 2.117 34.147 31.823 0.344 0.000 0.996 155 V HN 0.528 nan 8.190 nan 0.000 0.425 156 L N 5.773 127.265 121.223 0.450 0.000 2.324 156 L HA 0.597 4.941 4.340 0.006 0.000 0.274 156 L C -1.044 175.870 176.870 0.073 0.000 1.012 156 L CA -0.208 54.809 54.840 0.295 0.000 0.859 156 L CB 0.847 43.081 42.059 0.291 0.000 1.224 156 L HN 0.559 nan 8.230 nan 0.000 0.429 157 F N 4.465 124.310 119.950 -0.174 0.000 2.404 157 F HA 0.424 4.963 4.527 0.020 0.000 0.358 157 F C -0.163 175.447 175.800 -0.318 0.000 1.120 157 F CA -0.636 57.044 58.000 -0.534 0.000 1.144 157 F CB 0.678 39.368 39.000 -0.516 0.000 1.133 157 F HN 0.599 nan 8.300 nan 0.000 0.495 158 D N 6.055 125.803 120.400 -1.088 0.000 2.454 158 D HA 0.129 4.772 4.640 0.006 0.000 0.225 158 D C -0.921 174.747 176.300 -1.053 0.000 1.081 158 D CA -0.352 53.206 54.000 -0.737 0.000 0.864 158 D CB 1.218 41.913 40.800 -0.174 0.000 1.040 158 D HN 0.402 nan 8.370 nan 0.000 0.517 159 V N 5.095 124.423 119.914 -0.976 0.000 2.400 159 V HA 0.132 4.255 4.120 0.006 0.000 0.263 159 V C -0.300 175.648 176.094 -0.244 0.000 1.026 159 V CA 0.050 62.007 62.300 -0.572 0.000 1.077 159 V CB -0.489 31.239 31.823 -0.159 0.000 1.054 159 V HN 0.585 nan 8.190 nan 0.000 0.477 160 N N 6.530 125.143 118.700 -0.145 0.000 2.699 160 N HA 0.275 5.019 4.740 0.006 0.000 0.232 160 N C -0.644 174.915 175.510 0.080 0.000 1.027 160 N CA -0.807 52.234 53.050 -0.014 0.000 0.920 160 N CB 0.630 39.133 38.487 0.025 0.000 1.148 160 N HN 0.588 nan 8.380 nan 0.000 0.509 161 L N 4.266 125.529 121.223 0.066 0.000 2.363 161 L HA 0.223 4.567 4.340 0.006 0.000 0.286 161 L C 0.313 177.268 176.870 0.143 0.000 1.106 161 L CA 0.323 55.218 54.840 0.093 0.000 0.859 161 L CB 0.109 42.184 42.059 0.027 0.000 1.223 161 L HN 0.567 nan 8.230 nan 0.000 0.446 162 R N 2.215 122.854 120.500 0.232 0.000 2.767 162 R HA 0.088 4.432 4.340 0.006 0.000 0.377 162 R C 1.619 178.110 176.300 0.319 0.000 1.151 162 R CA 0.329 56.593 56.100 0.273 0.000 1.046 162 R CB 0.163 30.624 30.300 0.268 0.000 1.404 162 R HN 0.738 nan 8.270 nan 0.000 0.580 163 S N 0.337 116.152 115.700 0.193 0.000 2.457 163 S HA -0.335 4.138 4.470 0.006 0.000 0.269 163 S C 1.329 176.098 174.600 0.282 0.000 1.139 163 S CA 1.335 59.602 58.200 0.111 0.000 1.176 163 S CB -0.359 62.823 63.200 -0.030 0.000 1.088 163 S HN 0.316 nan 8.310 nan 0.000 0.443 167 G N 0.829 109.739 108.800 0.183 0.000 2.404 167 G HA2 -0.132 3.832 3.960 0.006 0.000 0.215 167 G HA3 -0.132 3.832 3.960 0.006 0.000 0.215 167 G C 0.093 175.088 174.900 0.159 0.000 1.174 167 G CA 0.748 45.924 45.100 0.127 0.000 0.780 167 G HN 0.382 nan 8.290 nan 0.000 0.537 168 N N -0.353 118.476 118.700 0.215 0.000 2.576 168 N HA 0.194 4.938 4.740 0.006 0.000 0.269 168 N C 0.266 175.881 175.510 0.174 0.000 1.058 168 N CA -0.284 52.865 53.050 0.164 0.000 0.860 168 N CB 1.044 39.605 38.487 0.123 0.000 1.249 168 N HN -0.108 nan 8.380 nan 0.000 0.525 169 T N 1.361 115.973 114.554 0.097 0.000 3.202 169 T HA -0.082 4.272 4.350 0.006 0.000 0.267 169 T C 0.577 175.244 174.700 -0.055 0.000 1.183 169 T CA 0.713 62.794 62.100 -0.033 0.000 1.055 169 T CB -0.119 68.723 68.868 -0.043 0.000 0.898 169 T HN 0.530 nan 8.240 nan 0.000 0.555 170 D N 1.432 121.840 120.400 0.014 0.000 2.249 170 D HA -0.008 4.636 4.640 0.006 0.000 0.205 170 D C 2.071 178.378 176.300 0.011 0.000 0.962 170 D CA 0.712 54.720 54.000 0.012 0.000 0.860 170 D CB 0.046 40.868 40.800 0.036 0.000 0.955 170 D HN 0.554 nan 8.370 nan 0.000 0.505 171 E N 0.396 120.626 120.200 0.050 0.000 2.158 171 E HA -0.015 4.339 4.350 0.006 0.000 0.191 171 E C 2.231 178.818 176.600 -0.021 0.000 0.982 171 E CA 0.093 56.547 56.400 0.090 0.000 0.823 171 E CB 0.171 30.034 29.700 0.271 0.000 0.766 171 E HN 0.249 nan 8.360 nan 0.000 0.468 172 I N 1.598 121.980 120.570 -0.313 0.000 2.121 172 I HA -0.307 3.867 4.170 0.006 0.000 0.243 172 I C -0.649 175.370 176.117 -0.164 0.000 1.047 172 I CA 1.705 62.692 61.300 -0.523 0.000 1.308 172 I CB -1.542 35.996 38.000 -0.771 0.000 1.015 172 I HN 0.100 nan 8.210 nan 0.000 0.410 173 P HA -0.199 nan 4.420 nan 0.000 0.215 173 P C 1.468 178.767 177.300 -0.002 0.000 1.157 173 P CA 1.486 64.592 63.100 0.010 0.000 0.868 173 P CB 0.042 31.771 31.700 0.048 0.000 0.788 174 E N -0.355 119.848 120.200 0.004 0.000 2.031 174 E HA -0.170 4.184 4.350 0.006 0.000 0.193 174 E C 1.929 178.533 176.600 0.007 0.000 0.994 174 E CA 1.324 57.729 56.400 0.008 0.000 0.800 174 E CB -1.149 28.565 29.700 0.025 0.000 0.752 174 E HN -0.072 nan 8.360 nan 0.000 0.447 175 L N 0.710 121.963 121.223 0.049 0.000 2.012 175 L HA -0.192 4.151 4.340 0.006 0.000 0.210 175 L C 2.513 179.371 176.870 -0.021 0.000 1.073 175 L CA 1.402 56.282 54.840 0.067 0.000 0.748 175 L CB -1.449 40.744 42.059 0.223 0.000 0.891 175 L HN 0.294 nan 8.230 nan 0.000 0.431 176 I N 0.311 120.883 120.570 0.003 0.000 2.118 176 I HA -0.323 3.851 4.170 0.006 0.000 0.241 176 I C 2.791 178.829 176.117 -0.131 0.000 1.070 176 I CA 1.718 63.001 61.300 -0.029 0.000 1.327 176 I CB -1.284 36.758 38.000 0.070 0.000 1.034 176 I HN 0.192 nan 8.210 nan 0.000 0.405 177 A N 1.787 124.547 122.820 -0.100 0.000 1.859 177 A HA -0.245 4.079 4.320 0.006 0.000 0.217 177 A C 2.365 179.887 177.584 -0.104 0.000 1.198 177 A CA 2.355 54.323 52.037 -0.115 0.000 0.629 177 A CB -0.781 18.166 19.000 -0.089 0.000 0.830 177 A HN 0.594 nan 8.150 nan 0.000 0.446 178 R N -1.020 119.428 120.500 -0.086 0.000 2.276 178 R HA 0.087 4.431 4.340 0.006 0.000 0.203 178 R C 2.055 178.292 176.300 -0.105 0.000 1.017 178 R CA 1.321 57.377 56.100 -0.074 0.000 1.010 178 R CB -0.502 29.769 30.300 -0.048 0.000 0.900 178 R HN 0.359 nan 8.270 nan 0.000 0.469 179 S N 1.184 116.761 115.700 -0.205 0.000 2.345 179 S HA -0.040 4.434 4.470 0.006 0.000 0.220 179 S C 2.115 176.526 174.600 -0.315 0.000 1.031 179 S CA 1.128 59.103 58.200 -0.375 0.000 0.996 179 S CB -0.211 62.370 63.200 -1.033 0.000 0.882 179 S HN 0.573 nan 8.310 nan 0.000 0.445 180 A N 1.263 123.920 122.820 -0.272 0.000 1.978 180 A HA 0.123 4.446 4.320 0.006 0.000 0.220 180 A C 2.336 179.918 177.584 -0.004 0.000 1.170 180 A CA 1.845 53.847 52.037 -0.059 0.000 0.636 180 A CB -1.155 17.840 19.000 -0.010 0.000 0.810 180 A HN 0.669 nan 8.150 nan 0.000 0.448 181 A N -0.277 122.525 122.820 -0.030 0.000 1.908 181 A HA -0.075 4.248 4.320 0.006 0.000 0.218 181 A C 2.117 179.713 177.584 0.021 0.000 1.181 181 A CA 1.564 53.599 52.037 -0.003 0.000 0.627 181 A CB -0.525 18.462 19.000 -0.021 0.000 0.818 181 A HN 0.485 nan 8.150 nan 0.000 0.445 182 L N -0.826 120.408 121.223 0.019 0.000 2.240 182 L HA 0.063 4.407 4.340 0.006 0.000 0.211 182 L C 1.697 178.635 176.870 0.115 0.000 1.106 182 L CA 0.121 54.991 54.840 0.050 0.000 0.793 182 L CB -0.522 41.569 42.059 0.053 0.000 0.927 182 L HN 0.423 nan 8.230 nan 0.000 0.446 183 A N -0.789 122.112 122.820 0.135 0.000 2.406 183 A HA 0.218 4.541 4.320 0.006 0.000 0.243 183 A C 1.188 178.886 177.584 0.189 0.000 1.082 183 A CA 0.141 52.294 52.037 0.193 0.000 0.786 183 A CB 0.579 19.702 19.000 0.205 0.000 1.029 183 A HN 0.152 nan 8.150 nan 0.000 0.495 184 S N -0.380 115.449 115.700 0.216 0.000 2.514 184 S HA 0.349 4.823 4.470 0.006 0.000 0.223 184 S C 0.233 174.965 174.600 0.220 0.000 1.046 184 S CA 0.361 58.724 58.200 0.272 0.000 0.914 184 S CB -0.036 63.328 63.200 0.272 0.000 0.807 184 S HN 0.567 nan 8.310 nan 0.000 0.497 185 I N 0.628 121.282 120.570 0.140 0.000 2.644 185 I HA 0.321 4.495 4.170 0.006 0.000 0.291 185 I C -1.400 174.775 176.117 0.097 0.000 1.180 185 I CA -0.531 60.802 61.300 0.054 0.000 1.040 185 I CB 2.174 40.097 38.000 -0.129 0.000 1.255 185 I HN 0.038 nan 8.210 nan 0.000 0.422 186 C N 5.088 124.442 119.300 0.091 0.000 2.382 186 C HA 0.557 5.021 4.460 0.006 0.000 0.327 186 C C -0.111 174.885 174.990 0.010 0.000 1.250 186 C CA -0.570 58.498 59.018 0.083 0.000 1.707 186 C CB 1.516 29.343 27.740 0.145 0.000 2.272 186 C HN 0.568 nan 8.230 nan 0.000 0.506 187 K N 2.776 123.134 120.400 -0.069 0.000 2.292 187 K HA 0.806 5.130 4.320 0.006 0.000 0.257 187 K C -1.540 174.977 176.600 -0.138 0.000 0.940 187 K CA -0.174 56.067 56.287 -0.076 0.000 0.811 187 K CB 1.771 34.250 32.500 -0.036 0.000 1.120 187 K HN 0.600 nan 8.250 nan 0.000 0.428 188 V N 2.055 121.890 119.914 -0.132 0.000 3.147 188 V HA 0.535 4.658 4.120 0.006 0.000 0.306 188 V C -0.960 175.009 176.094 -0.209 0.000 1.209 188 V CA -0.491 61.725 62.300 -0.141 0.000 1.023 188 V CB 2.436 34.222 31.823 -0.063 0.000 1.059 188 V HN 0.993 nan 8.190 nan 0.000 0.435 189 S N 3.455 119.034 115.700 -0.203 0.000 2.654 189 S HA 0.738 5.212 4.470 0.006 0.000 0.283 189 S C 1.154 175.575 174.600 -0.298 0.000 1.180 189 S CA 0.114 58.152 58.200 -0.270 0.000 1.021 189 S CB 1.641 64.717 63.200 -0.206 0.000 1.018 189 S HN 1.772 nan 8.310 nan 0.000 0.532 190 A N 1.232 123.775 122.820 -0.462 0.000 1.865 190 A HA -0.128 4.196 4.320 0.006 0.000 0.217 190 A C 1.788 179.239 177.584 -0.221 0.000 1.191 190 A CA 2.210 53.869 52.037 -0.630 0.000 0.623 190 A CB -1.606 16.794 19.000 -0.999 0.000 0.826 190 A HN 1.002 nan 8.150 nan 0.000 0.444 191 D N -0.442 119.860 120.400 -0.163 0.000 2.126 191 D HA -0.202 4.442 4.640 0.006 0.000 0.190 191 D C 1.879 178.156 176.300 -0.038 0.000 1.001 191 D CA 1.988 55.950 54.000 -0.063 0.000 0.841 191 D CB -0.238 40.523 40.800 -0.064 0.000 0.949 191 D HN 0.650 nan 8.370 nan 0.000 0.446 192 E N -0.517 119.650 120.200 -0.055 0.000 2.150 192 E HA -0.115 4.239 4.350 0.006 0.000 0.193 192 E C 2.342 178.936 176.600 -0.011 0.000 0.985 192 E CA 0.304 56.687 56.400 -0.028 0.000 0.814 192 E CB -0.021 29.660 29.700 -0.031 0.000 0.752 192 E HN 0.365 nan 8.360 nan 0.000 0.466 193 L N 0.444 121.662 121.223 -0.008 0.000 1.955 193 L HA -0.287 4.057 4.340 0.006 0.000 0.213 193 L C 2.601 179.440 176.870 -0.051 0.000 1.072 193 L CA 1.280 56.129 54.840 0.015 0.000 0.755 193 L CB -0.607 41.496 42.059 0.074 0.000 0.888 193 L HN 0.348 nan 8.230 nan 0.000 0.432 194 C N -0.812 118.489 119.300 0.000 0.000 2.359 194 C HA -0.294 4.170 4.460 0.006 0.000 0.279 194 C C 2.793 177.744 174.990 -0.065 0.000 1.191 194 C CA 1.287 60.294 59.018 -0.018 0.000 1.764 194 C CB -1.222 26.538 27.740 0.032 0.000 2.026 194 C HN 0.590 nan 8.230 nan 0.000 0.442 195 Q N 0.152 119.929 119.800 -0.039 0.000 2.197 195 Q HA -0.241 4.103 4.340 0.006 0.000 0.211 195 Q C 1.938 177.895 176.000 -0.071 0.000 0.993 195 Q CA 1.700 57.477 55.803 -0.043 0.000 0.883 195 Q CB -0.222 28.501 28.738 -0.025 0.000 0.916 195 Q HN 0.697 nan 8.270 nan 0.000 0.418 196 L N 0.209 121.376 121.223 -0.093 0.000 1.882 196 L HA -0.125 4.219 4.340 0.006 0.000 0.222 196 L C 1.455 178.178 176.870 -0.244 0.000 1.095 196 L CA 0.992 55.765 54.840 -0.111 0.000 0.794 196 L CB -0.688 41.339 42.059 -0.053 0.000 0.886 196 L HN 0.253 nan 8.230 nan 0.000 0.429 197 S N 0.633 115.961 115.700 -0.620 0.000 3.530 197 S HA 0.360 4.833 4.470 0.006 0.000 0.279 197 S C 0.983 175.430 174.600 -0.255 0.000 1.280 197 S CA 0.041 57.931 58.200 -0.517 0.000 0.946 197 S CB -1.164 61.489 63.200 -0.913 0.000 1.501 197 S HN 0.519 nan 8.310 nan 0.000 0.498 198 G N 1.726 110.440 108.800 -0.142 0.000 2.064 198 G HA2 0.151 4.115 3.960 0.006 0.000 0.243 198 G HA3 0.151 4.115 3.960 0.006 0.000 0.243 198 G C 0.616 175.473 174.900 -0.071 0.000 0.594 198 G CA 0.598 45.649 45.100 -0.082 0.000 1.003 198 G HN 1.370 nan 8.290 nan 0.000 0.403 199 A N 1.009 123.786 122.820 -0.072 0.000 2.717 199 A HA 0.934 5.258 4.320 0.006 0.000 0.262 199 A C 1.254 178.829 177.584 -0.016 0.000 1.483 199 A CA 0.575 52.587 52.037 -0.042 0.000 0.889 199 A CB 0.881 19.861 19.000 -0.033 0.000 1.604 199 A HN 0.799 nan 8.150 nan 0.000 0.523 200 S N -2.677 113.022 115.700 -0.002 0.000 2.874 200 S HA 0.319 4.793 4.470 0.006 0.000 0.271 200 S C 0.334 174.947 174.600 0.022 0.000 1.061 200 S CA 0.611 58.815 58.200 0.007 0.000 1.029 200 S CB -0.108 63.088 63.200 -0.006 0.000 0.925 200 S HN 1.413 nan 8.310 nan 0.000 0.459 201 H N 1.356 120.424 119.070 -0.003 0.000 2.547 201 H HA 0.485 5.044 4.556 0.006 0.000 0.342 201 H C 0.798 176.103 175.328 -0.038 0.000 1.048 201 H CA -0.646 55.372 56.048 -0.050 0.000 1.204 201 H CB 0.138 29.817 29.762 -0.139 0.000 1.493 201 H HN 0.398 nan 8.280 nan 0.000 0.511 202 W N 1.492 122.776 121.300 -0.026 0.000 2.338 202 W HA -0.228 4.435 4.660 0.005 0.000 0.304 202 W C 0.678 177.178 176.519 -0.031 0.000 1.212 202 W CA 1.346 58.671 57.345 -0.034 0.000 1.264 202 W CB -0.948 28.491 29.460 -0.035 0.000 1.142 202 W HN 0.702 nan 8.180 nan 0.000 0.512 203 Q N 1.317 120.770 119.800 -0.577 0.000 2.133 203 Q HA -0.208 4.136 4.340 0.006 0.000 0.208 203 Q C 1.624 177.543 176.000 -0.136 0.000 0.991 203 Q CA 2.450 57.977 55.803 -0.461 0.000 0.867 203 Q CB -0.939 27.404 28.738 -0.658 0.000 0.911 203 Q HN 0.308 nan 8.270 nan 0.000 0.417 204 D N -0.948 119.388 120.400 -0.108 0.000 2.354 204 D HA -0.072 4.572 4.640 0.006 0.000 0.216 204 D C 0.262 176.598 176.300 0.061 0.000 0.970 204 D CA 1.283 55.275 54.000 -0.013 0.000 0.905 204 D CB 0.160 40.942 40.800 -0.030 0.000 0.903 204 D HN 0.319 nan 8.370 nan 0.000 0.508 205 A N 0.508 123.375 122.820 0.078 0.000 2.543 205 A HA 0.086 4.410 4.320 0.006 0.000 0.279 205 A C 1.168 178.853 177.584 0.168 0.000 0.917 205 A CA -0.552 51.560 52.037 0.125 0.000 1.036 205 A CB 0.039 19.051 19.000 0.021 0.000 1.227 205 A HN 0.114 nan 8.150 nan 0.000 0.503 206 R N -0.986 119.570 120.500 0.093 0.000 2.340 206 R HA 0.130 4.474 4.340 0.006 0.000 0.215 206 R C -0.363 175.818 176.300 -0.199 0.000 1.017 206 R CA 0.697 56.804 56.100 0.011 0.000 1.111 206 R CB -0.554 29.761 30.300 0.024 0.000 1.049 206 R HN 0.427 nan 8.270 nan 0.000 0.490 207 Y N -2.109 118.312 120.300 0.202 0.000 2.563 207 Y HA 0.099 4.652 4.550 0.005 0.000 0.250 207 Y C 1.249 177.272 175.900 0.204 0.000 1.126 207 Y CA -1.305 56.899 58.100 0.173 0.000 1.231 207 Y CB -0.020 38.519 38.460 0.132 0.000 1.288 207 Y HN -0.009 nan 8.280 nan 0.000 0.537 208 Y N 1.125 121.540 120.300 0.191 0.000 2.102 208 Y HA -0.321 4.234 4.550 0.008 0.000 0.280 208 Y C 1.745 177.721 175.900 0.128 0.000 1.178 208 Y CA 1.870 60.053 58.100 0.138 0.000 1.146 208 Y CB -0.509 38.013 38.460 0.103 0.000 0.968 208 Y HN 0.148 nan 8.280 nan 0.000 0.504 209 L N -0.701 120.606 121.223 0.140 0.000 2.072 209 L HA -0.155 4.188 4.340 0.006 0.000 0.205 209 L C 2.763 179.677 176.870 0.074 0.000 1.079 209 L CA 1.449 56.313 54.840 0.039 0.000 0.752 209 L CB -0.562 41.561 42.059 0.106 0.000 0.906 209 L HN 0.087 nan 8.230 nan 0.000 0.436 210 R N 0.482 121.077 120.500 0.158 0.000 2.073 210 R HA -0.176 4.168 4.340 0.006 0.000 0.234 210 R C 1.165 177.538 176.300 0.122 0.000 1.134 210 R CA 1.796 58.000 56.100 0.173 0.000 0.952 210 R CB -0.168 30.301 30.300 0.282 0.000 0.850 210 R HN 0.337 nan 8.270 nan 0.000 0.433 211 D N 0.373 120.852 120.400 0.131 0.000 2.358 211 D HA -0.047 4.597 4.640 0.006 0.000 0.241 211 D C 0.608 176.917 176.300 0.016 0.000 1.094 211 D CA 0.603 54.649 54.000 0.077 0.000 0.907 211 D CB 0.284 41.149 40.800 0.108 0.000 0.893 211 D HN 0.305 nan 8.370 nan 0.000 0.528 212 L N -0.876 120.340 121.223 -0.011 0.000 3.289 212 L HA 0.251 4.595 4.340 0.006 0.000 0.291 212 L C 1.248 178.101 176.870 -0.028 0.000 1.279 212 L CA -0.111 54.687 54.840 -0.071 0.000 1.025 212 L CB 0.776 42.714 42.059 -0.202 0.000 1.413 212 L HN 0.102 nan 8.230 nan 0.000 0.593 213 G N -0.596 108.212 108.800 0.013 0.000 2.234 213 G HA2 -0.298 3.666 3.960 0.006 0.000 0.235 213 G HA3 -0.298 3.666 3.960 0.006 0.000 0.235 213 G C 0.272 175.210 174.900 0.062 0.000 0.997 213 G CA 0.039 45.157 45.100 0.030 0.000 0.623 213 G HN 0.341 nan 8.290 nan 0.000 0.514 214 C N 3.111 122.458 119.300 0.079 0.000 2.225 214 C HA 0.546 5.010 4.460 0.006 0.000 0.328 214 C C 1.771 176.849 174.990 0.145 0.000 1.187 214 C CA -0.103 58.987 59.018 0.119 0.000 1.665 214 C CB -0.172 27.644 27.740 0.127 0.000 2.253 214 C HN 0.529 nan 8.230 nan 0.000 0.497 215 D N 3.198 123.694 120.400 0.159 0.000 2.350 215 D HA -0.065 4.579 4.640 0.006 0.000 0.216 215 D C 0.197 176.624 176.300 0.212 0.000 0.968 215 D CA 0.732 54.834 54.000 0.170 0.000 0.894 215 D CB 0.155 41.045 40.800 0.151 0.000 0.909 215 D HN 0.535 nan 8.370 nan 0.000 0.520 216 T N -0.057 114.636 114.554 0.232 0.000 3.031 216 T HA 0.379 4.733 4.350 0.006 0.000 0.305 216 T C -0.742 174.062 174.700 0.174 0.000 0.985 216 T CA -0.709 61.536 62.100 0.242 0.000 1.008 216 T CB 1.892 70.974 68.868 0.357 0.000 1.005 216 T HN 0.193 nan 8.240 nan 0.000 0.444 217 T N 2.149 116.796 114.554 0.155 0.000 2.861 217 T HA 0.788 5.142 4.350 0.006 0.000 0.287 217 T C -0.745 174.007 174.700 0.088 0.000 1.003 217 T CA -0.777 61.390 62.100 0.110 0.000 0.977 217 T CB 0.712 69.647 68.868 0.111 0.000 0.996 217 T HN 0.474 nan 8.240 nan 0.000 0.448 218 I N 4.128 124.726 120.570 0.046 0.000 2.378 218 I HA 0.470 4.643 4.170 0.006 0.000 0.291 218 I C -0.444 175.643 176.117 -0.049 0.000 0.992 218 I CA -1.156 60.160 61.300 0.028 0.000 1.154 218 I CB 1.783 39.813 38.000 0.050 0.000 1.315 218 I HN 0.597 nan 8.210 nan 0.000 0.448 219 I N 5.543 126.056 120.570 -0.096 0.000 2.382 219 I HA 0.202 4.376 4.170 0.006 0.000 0.286 219 I C 0.310 176.210 176.117 -0.361 0.000 1.002 219 I CA -0.390 60.767 61.300 -0.238 0.000 1.135 219 I CB 1.667 39.505 38.000 -0.270 0.000 1.288 219 I HN 0.574 nan 8.210 nan 0.000 0.448 220 S N 7.513 122.928 115.700 -0.474 0.000 2.565 220 S HA 0.729 5.202 4.470 0.006 0.000 0.274 220 S C -0.537 173.774 174.600 -0.482 0.000 1.309 220 S CA -0.628 57.213 58.200 -0.599 0.000 1.043 220 S CB 1.052 63.773 63.200 -0.798 0.000 0.939 220 S HN 0.501 nan 8.310 nan 0.000 0.504 221 L N 2.480 123.479 121.223 -0.374 0.000 2.504 221 L HA 0.578 4.922 4.340 0.006 0.000 0.265 221 L C 1.145 177.930 176.870 -0.141 0.000 0.975 221 L CA -0.696 53.974 54.840 -0.284 0.000 0.864 221 L CB 0.992 42.909 42.059 -0.237 0.000 1.212 221 L HN 1.059 nan 8.230 nan 0.000 0.416 222 G N 2.649 111.374 108.800 -0.125 0.000 2.606 222 G HA2 -0.354 3.610 3.960 0.006 0.000 0.497 222 G HA3 -0.354 3.610 3.960 0.006 0.000 0.497 222 G C 0.821 175.707 174.900 -0.024 0.000 1.309 222 G CA 0.817 45.883 45.100 -0.057 0.000 0.936 222 G HN 0.948 nan 8.290 nan 0.000 0.550 223 A N -0.634 122.198 122.820 0.021 0.000 2.370 223 A HA 0.368 4.692 4.320 0.006 0.000 0.238 223 A C 1.691 179.329 177.584 0.089 0.000 1.289 223 A CA 1.286 53.356 52.037 0.055 0.000 0.885 223 A CB -0.067 18.970 19.000 0.062 0.000 0.961 223 A HN 0.509 nan 8.150 nan 0.000 0.499 224 D N 0.134 120.588 120.400 0.090 0.000 2.137 224 D HA 0.253 4.897 4.640 0.006 0.000 0.202 224 D C 1.406 177.835 176.300 0.215 0.000 0.970 224 D CA 1.806 55.908 54.000 0.172 0.000 0.837 224 D CB 0.312 41.231 40.800 0.199 0.000 0.981 224 D HN 0.540 nan 8.370 nan 0.000 0.475 225 G N 0.185 109.036 108.800 0.085 0.000 2.217 225 G HA2 0.320 4.284 3.960 0.006 0.000 0.126 225 G HA3 0.320 4.284 3.960 0.006 0.000 0.126 225 G C -1.017 173.830 174.900 -0.088 0.000 1.293 225 G CA 0.142 45.271 45.100 0.049 0.000 1.219 225 G HN 0.572 nan 8.290 nan 0.000 0.477 226 A N -1.713 121.029 122.820 -0.129 0.000 3.434 226 A HA 1.019 5.343 4.320 0.006 0.000 0.247 226 A C -1.606 175.924 177.584 -0.090 0.000 1.075 226 A CA 0.235 52.199 52.037 -0.121 0.000 0.737 226 A CB 1.478 20.502 19.000 0.040 0.000 1.412 226 A HN 2.290 nan 8.150 nan 0.000 0.691 227 L N -0.165 121.092 121.223 0.056 0.000 2.752 227 L HA 0.496 4.840 4.340 0.006 0.000 0.257 227 L C -1.823 175.197 176.870 0.251 0.000 0.968 227 L CA -0.233 54.718 54.840 0.186 0.000 0.953 227 L CB 1.422 43.569 42.059 0.146 0.000 1.286 227 L HN 0.661 nan 8.230 nan 0.000 0.443 228 L N 6.122 127.616 121.223 0.451 0.000 2.385 228 L HA 0.495 4.839 4.340 0.006 0.000 0.281 228 L C -0.688 176.428 176.870 0.410 0.000 1.106 228 L CA 0.594 55.675 54.840 0.402 0.000 0.856 228 L CB 0.219 42.591 42.059 0.522 0.000 1.186 228 L HN 0.553 nan 8.230 nan 0.000 0.453 229 I N 5.915 126.654 120.570 0.282 0.000 2.371 229 I HA 0.305 4.479 4.170 0.006 0.000 0.282 229 I C 0.140 176.416 176.117 0.264 0.000 1.031 229 I CA -0.245 61.216 61.300 0.269 0.000 1.180 229 I CB 0.926 39.035 38.000 0.181 0.000 1.336 229 I HN 0.719 nan 8.210 nan 0.000 0.467 230 T N 1.447 116.174 114.554 0.289 0.000 2.888 230 T HA 0.581 4.935 4.350 0.006 0.000 0.288 230 T C 0.963 175.798 174.700 0.226 0.000 1.063 230 T CA -0.352 61.891 62.100 0.238 0.000 1.010 230 T CB 2.014 71.002 68.868 0.200 0.000 1.214 230 T HN 0.372 nan 8.240 nan 0.000 0.533 231 A N -0.342 122.580 122.820 0.170 0.000 2.067 231 A HA 0.028 4.352 4.320 0.006 0.000 0.219 231 A C 2.007 179.676 177.584 0.142 0.000 1.158 231 A CA 1.578 53.701 52.037 0.143 0.000 0.661 231 A CB -1.053 18.007 19.000 0.100 0.000 0.801 231 A HN 0.977 nan 8.150 nan 0.000 0.452 232 E N -1.060 119.232 120.200 0.153 0.000 2.409 232 E HA 0.244 4.598 4.350 0.006 0.000 0.198 232 E C 0.830 177.578 176.600 0.247 0.000 1.024 232 E CA 0.432 56.930 56.400 0.163 0.000 0.861 232 E CB -0.071 29.693 29.700 0.107 0.000 0.788 232 E HN 0.685 nan 8.360 nan 0.000 0.521 233 G N 0.155 109.139 108.800 0.307 0.000 2.347 233 G HA2 -0.113 3.851 3.960 0.006 0.000 0.341 233 G HA3 -0.113 3.851 3.960 0.006 0.000 0.341 233 G C -1.547 173.505 174.900 0.255 0.000 1.287 233 G CA -0.906 44.304 45.100 0.183 0.000 0.984 233 G HN 0.087 nan 8.290 nan 0.000 0.526 234 E N -0.538 119.638 120.200 -0.040 0.000 2.227 234 E HA 0.666 5.020 4.350 0.006 0.000 0.282 234 E C -0.875 175.589 176.600 -0.227 0.000 1.015 234 E CA -0.029 56.407 56.400 0.060 0.000 0.823 234 E CB 0.905 30.636 29.700 0.052 0.000 1.081 234 E HN 0.354 nan 8.360 nan 0.000 0.396 235 F N 1.347 121.395 119.950 0.164 0.000 2.556 235 F HA 0.305 4.835 4.527 0.006 0.000 0.314 235 F C 0.078 175.913 175.800 0.058 0.000 1.106 235 F CA -0.853 57.200 58.000 0.088 0.000 0.911 235 F CB 1.494 40.584 39.000 0.150 0.000 1.190 235 F HN 0.413 nan 8.300 nan 0.000 0.448 236 H N 2.609 121.611 119.070 -0.113 0.000 2.499 236 H HA 0.568 5.128 4.556 0.007 0.000 0.340 236 H C -1.774 173.265 175.328 -0.481 0.000 1.148 236 H CA -0.894 55.105 56.048 -0.081 0.000 1.215 236 H CB 1.451 31.213 29.762 0.001 0.000 1.529 236 H HN 0.477 nan 8.280 nan 0.000 0.510 237 F N 4.059 123.978 119.950 -0.052 0.000 2.659 237 F HA 0.304 4.835 4.527 0.007 0.000 0.342 237 F C -2.358 173.503 175.800 0.101 0.000 1.168 237 F CA -2.265 55.798 58.000 0.106 0.000 1.003 237 F CB 1.576 40.610 39.000 0.056 0.000 1.267 237 F HN 0.334 nan 8.300 nan 0.000 0.463 238 P HA 0.237 nan 4.420 nan 0.000 0.271 238 P C -0.600 176.854 177.300 0.258 0.000 1.216 238 P CA -0.103 63.212 63.100 0.358 0.000 0.776 238 P CB 0.850 32.704 31.700 0.257 0.000 0.881 239 A N 5.035 127.988 122.820 0.223 0.000 2.327 239 A HA 0.551 4.875 4.320 0.006 0.000 0.283 239 A C -2.177 175.524 177.584 0.195 0.000 1.127 239 A CA -1.538 50.615 52.037 0.192 0.000 0.810 239 A CB -0.796 18.296 19.000 0.153 0.000 1.066 239 A HN 0.406 nan 8.150 nan 0.000 0.492 240 P HA 0.296 nan 4.420 nan 0.000 0.268 240 P C 0.279 177.733 177.300 0.256 0.000 1.208 240 P CA 0.152 63.409 63.100 0.262 0.000 0.777 240 P CB 0.308 32.156 31.700 0.246 0.000 0.875 241 R N 2.464 123.126 120.500 0.269 0.000 2.413 241 R HA 0.330 4.674 4.340 0.006 0.000 0.333 241 R C 0.490 176.920 176.300 0.217 0.000 1.074 241 R CA -0.105 56.100 56.100 0.175 0.000 0.982 241 R CB -1.561 28.788 30.300 0.081 0.000 0.981 241 R HN 0.503 nan 8.270 nan 0.000 0.452 242 V N -0.634 119.385 119.914 0.175 0.000 3.295 242 V HA 0.731 4.855 4.120 0.006 0.000 0.308 242 V C -0.359 175.805 176.094 0.116 0.000 1.068 242 V CA -0.451 61.948 62.300 0.166 0.000 1.062 242 V CB 2.037 33.934 31.823 0.123 0.000 1.162 242 V HN 0.860 nan 8.190 nan 0.000 0.456 243 D N 0.404 120.866 120.400 0.103 0.000 2.552 243 D HA 0.283 4.926 4.640 0.006 0.000 0.285 243 D C -0.356 175.976 176.300 0.054 0.000 1.206 243 D CA -0.437 53.605 54.000 0.071 0.000 0.826 243 D CB 0.839 41.683 40.800 0.072 0.000 1.179 243 D HN 0.626 nan 8.370 nan 0.000 0.508 244 V N 1.621 121.561 119.914 0.043 0.000 2.699 244 V HA -0.136 3.987 4.120 0.006 0.000 0.296 244 V C 0.508 176.614 176.094 0.020 0.000 1.030 244 V CA 1.119 63.435 62.300 0.028 0.000 1.219 244 V CB 0.225 32.059 31.823 0.018 0.000 0.848 244 V HN 0.504 nan 8.190 nan 0.000 0.468 245 V N 4.767 124.691 119.914 0.018 0.000 3.307 245 V HA 0.354 4.478 4.120 0.006 0.000 0.244 245 V C 0.393 176.490 176.094 0.006 0.000 1.196 245 V CA 0.953 63.261 62.300 0.014 0.000 1.132 245 V CB 0.501 32.335 31.823 0.018 0.000 0.875 245 V HN 1.031 nan 8.190 nan 0.000 0.468 246 D N -0.890 119.512 120.400 0.003 0.000 2.296 246 D HA 0.093 4.737 4.640 0.006 0.000 0.224 246 D C 1.001 177.298 176.300 -0.006 0.000 1.324 246 D CA 0.654 54.651 54.000 -0.004 0.000 0.940 246 D CB 1.005 41.807 40.800 0.003 0.000 1.492 246 D HN 0.179 nan 8.370 nan 0.000 0.531 247 T N -0.272 114.273 114.554 -0.015 0.000 2.803 247 T HA -0.119 4.235 4.350 0.006 0.000 0.269 247 T C 1.031 175.729 174.700 -0.004 0.000 1.052 247 T CA 0.986 63.077 62.100 -0.014 0.000 1.136 247 T CB -0.714 68.137 68.868 -0.028 0.000 0.864 247 T HN 0.370 nan 8.240 nan 0.000 0.467 248 T N 2.396 116.950 114.554 -0.001 0.000 2.576 248 T HA 0.358 4.712 4.350 0.006 0.000 0.251 248 T C 1.372 176.107 174.700 0.058 0.000 1.050 248 T CA 0.906 63.038 62.100 0.052 0.000 1.286 248 T CB -0.770 68.144 68.868 0.078 0.000 1.028 248 T HN 0.924 nan 8.240 nan 0.000 0.509 249 G N 1.913 110.749 108.800 0.060 0.000 2.229 249 G HA2 -0.094 3.870 3.960 0.006 0.000 0.189 249 G HA3 -0.094 3.870 3.960 0.006 0.000 0.189 249 G C 1.097 176.000 174.900 0.005 0.000 1.000 249 G CA 0.144 45.262 45.100 0.030 0.000 0.663 249 G HN 0.900 nan 8.290 nan 0.000 0.493 250 A N 0.733 123.556 122.820 0.005 0.000 1.865 250 A HA 0.261 4.585 4.320 0.006 0.000 0.217 250 A C 2.824 180.421 177.584 0.021 0.000 1.191 250 A CA 2.739 54.776 52.037 -0.000 0.000 0.623 250 A CB -1.211 17.783 19.000 -0.010 0.000 0.826 250 A HN 1.607 nan 8.150 nan 0.000 0.444 251 G N -0.266 108.537 108.800 0.005 0.000 2.446 251 G HA2 -0.261 3.703 3.960 0.006 0.000 0.217 251 G HA3 -0.261 3.703 3.960 0.006 0.000 0.217 251 G C 1.084 176.015 174.900 0.053 0.000 1.168 251 G CA 1.313 46.418 45.100 0.008 0.000 0.771 251 G HN 0.485 nan 8.290 nan 0.000 0.551 252 D N 0.956 121.366 120.400 0.017 0.000 2.178 252 D HA 0.019 4.663 4.640 0.006 0.000 0.202 252 D C 2.715 178.976 176.300 -0.065 0.000 0.974 252 D CA 1.083 55.067 54.000 -0.028 0.000 0.841 252 D CB -0.392 40.393 40.800 -0.026 0.000 0.953 252 D HN 0.337 nan 8.370 nan 0.000 0.478 253 A N 0.237 123.031 122.820 -0.043 0.000 1.930 253 A HA -0.114 4.210 4.320 0.006 0.000 0.217 253 A C 2.052 179.583 177.584 -0.089 0.000 1.175 253 A CA 0.675 52.658 52.037 -0.091 0.000 0.627 253 A CB -0.934 18.013 19.000 -0.088 0.000 0.815 253 A HN 0.229 nan 8.150 nan 0.000 0.443 254 F N 0.789 120.648 119.950 -0.152 0.000 2.095 254 F HA -0.180 4.350 4.527 0.006 0.000 0.298 254 F C 2.183 177.879 175.800 -0.174 0.000 1.104 254 F CA 2.123 60.030 58.000 -0.155 0.000 1.232 254 F CB -0.118 38.801 39.000 -0.135 0.000 0.987 254 F HN 0.037 nan 8.300 nan 0.000 0.475 255 V N 0.185 120.102 119.914 0.004 0.000 2.427 255 V HA -0.170 3.954 4.120 0.006 0.000 0.248 255 V C 2.702 178.641 176.094 -0.258 0.000 1.051 255 V CA 1.663 63.892 62.300 -0.118 0.000 1.048 255 V CB -1.583 30.188 31.823 -0.087 0.000 0.666 255 V HN 0.541 nan 8.190 nan 0.000 0.456 256 G N 0.637 109.289 108.800 -0.246 0.000 2.480 256 G HA2 -0.177 3.787 3.960 0.006 0.000 0.216 256 G HA3 -0.177 3.787 3.960 0.006 0.000 0.216 256 G C 1.655 176.417 174.900 -0.230 0.000 1.200 256 G CA 0.912 45.865 45.100 -0.245 0.000 0.782 256 G HN 0.570 nan 8.290 nan 0.000 0.554 257 G N 0.234 108.873 108.800 -0.267 0.000 2.479 257 G HA2 -0.088 3.875 3.960 0.006 0.000 0.220 257 G HA3 -0.088 3.875 3.960 0.006 0.000 0.220 257 G C 1.696 176.433 174.900 -0.272 0.000 1.115 257 G CA 0.982 45.938 45.100 -0.240 0.000 0.757 257 G HN 0.370 nan 8.290 nan 0.000 0.560 258 L N 0.085 121.062 121.223 -0.410 0.000 2.068 258 L HA 0.262 4.605 4.340 0.006 0.000 0.204 258 L C 2.693 179.288 176.870 -0.457 0.000 1.076 258 L CA 1.181 55.739 54.840 -0.470 0.000 0.753 258 L CB -0.409 41.341 42.059 -0.514 0.000 0.910 258 L HN 0.169 nan 8.230 nan 0.000 0.439 259 L N -1.744 119.228 121.223 -0.418 0.000 2.141 259 L HA -0.196 4.147 4.340 0.006 0.000 0.209 259 L C 2.420 179.045 176.870 -0.408 0.000 1.094 259 L CA 0.981 55.512 54.840 -0.514 0.000 0.763 259 L CB -0.586 41.257 42.059 -0.360 0.000 0.908 259 L HN 0.308 nan 8.230 nan 0.000 0.437 260 F N 0.890 120.624 119.950 -0.361 0.000 2.134 260 F HA -0.233 4.298 4.527 0.006 0.000 0.299 260 F C 2.337 177.980 175.800 -0.262 0.000 1.097 260 F CA 2.029 59.865 58.000 -0.275 0.000 1.264 260 F CB -0.545 38.310 39.000 -0.241 0.000 1.001 260 F HN -0.087 nan 8.300 nan 0.000 0.479 261 T N 1.555 115.796 114.554 -0.522 0.000 2.812 261 T HA -0.090 4.264 4.350 0.006 0.000 0.264 261 T C 2.152 176.563 174.700 -0.481 0.000 1.042 261 T CA 1.627 63.398 62.100 -0.549 0.000 1.140 261 T CB -0.429 68.237 68.868 -0.335 0.000 0.870 261 T HN 0.255 nan 8.240 nan 0.000 0.445 262 L N 1.646 122.552 121.223 -0.529 0.000 2.093 262 L HA -0.053 4.291 4.340 0.006 0.000 0.208 262 L C 2.825 179.517 176.870 -0.296 0.000 1.085 262 L CA 1.266 55.811 54.840 -0.490 0.000 0.755 262 L CB -0.725 40.752 42.059 -0.970 0.000 0.904 262 L HN 0.362 nan 8.230 nan 0.000 0.435 263 S N -0.554 114.911 115.700 -0.393 0.000 2.507 263 S HA -0.155 4.319 4.470 0.006 0.000 0.235 263 S C 1.976 176.523 174.600 -0.089 0.000 0.988 263 S CA 0.486 58.624 58.200 -0.103 0.000 0.944 263 S CB -0.260 62.867 63.200 -0.121 0.000 0.762 263 S HN 0.222 nan 8.310 nan 0.000 0.526 264 R N 1.683 122.042 120.500 -0.234 0.000 2.237 264 R HA 0.409 4.753 4.340 0.006 0.000 0.219 264 R C 0.877 177.121 176.300 -0.093 0.000 1.080 264 R CA 0.790 56.762 56.100 -0.213 0.000 0.995 264 R CB -0.722 29.381 30.300 -0.330 0.000 0.875 264 R HN 0.668 nan 8.270 nan 0.000 0.462 265 A N -1.357 121.446 122.820 -0.028 0.000 2.486 265 A HA 0.499 4.823 4.320 0.006 0.000 0.277 265 A C -0.066 177.550 177.584 0.053 0.000 1.282 265 A CA -0.632 51.405 52.037 0.000 0.000 0.784 265 A CB 0.860 19.860 19.000 0.001 0.000 1.350 265 A HN 0.124 nan 8.150 nan 0.000 0.454 266 N N -1.460 117.210 118.700 -0.050 0.000 2.273 266 N HA 0.168 4.912 4.740 0.006 0.000 0.192 266 N C -0.878 174.622 175.510 -0.017 0.000 1.132 266 N CA 0.666 53.568 53.050 -0.248 0.000 0.887 266 N CB 0.508 38.509 38.487 -0.809 0.000 1.048 266 N HN 0.561 nan 8.380 nan 0.000 0.490 267 C N 1.814 121.153 119.300 0.066 0.000 2.686 267 C HA 0.513 4.977 4.460 0.006 0.000 0.318 267 C C -0.624 174.414 174.990 0.079 0.000 1.160 267 C CA -1.416 57.655 59.018 0.088 0.000 1.396 267 C CB 0.956 28.688 27.740 -0.013 0.000 1.924 267 C HN 0.310 nan 8.230 nan 0.000 0.471 268 W N 2.201 123.461 121.300 -0.066 0.000 2.570 268 W HA 0.732 5.394 4.660 0.005 0.000 0.337 268 W C -0.893 175.603 176.519 -0.039 0.000 1.067 268 W CA -0.794 56.515 57.345 -0.060 0.000 1.229 268 W CB 0.772 30.197 29.460 -0.058 0.000 1.355 268 W HN 0.809 nan 8.180 nan 0.000 0.555 269 D N -1.624 118.855 120.400 0.132 0.000 2.610 269 D HA 0.136 4.780 4.640 0.006 0.000 0.271 269 D C 0.925 177.300 176.300 0.124 0.000 1.174 269 D CA -0.643 53.388 54.000 0.052 0.000 0.949 269 D CB 0.793 41.589 40.800 -0.008 0.000 1.430 269 D HN 0.431 nan 8.370 nan 0.000 0.467 270 H N 0.372 119.448 119.070 0.011 0.000 2.321 270 H HA -0.169 4.390 4.556 0.006 0.000 0.295 270 H C 1.839 177.143 175.328 -0.039 0.000 1.102 270 H CA 3.406 59.425 56.048 -0.047 0.000 1.266 270 H CB -0.589 29.086 29.762 -0.144 0.000 1.363 270 H HN 0.479 nan 8.280 nan 0.000 0.492 271 A N 0.705 123.386 122.820 -0.231 0.000 1.859 271 A HA -0.219 4.104 4.320 0.006 0.000 0.218 271 A C 2.572 180.042 177.584 -0.190 0.000 1.209 271 A CA 2.154 54.041 52.037 -0.251 0.000 0.639 271 A CB -1.381 17.564 19.000 -0.092 0.000 0.835 271 A HN 0.503 nan 8.150 nan 0.000 0.450 272 L N -0.492 120.678 121.223 -0.089 0.000 2.079 272 L HA -0.120 4.224 4.340 0.006 0.000 0.210 272 L C 2.382 179.188 176.870 -0.106 0.000 1.081 272 L CA 1.665 56.463 54.840 -0.070 0.000 0.752 272 L CB -0.434 41.628 42.059 0.005 0.000 0.896 272 L HN 0.447 nan 8.230 nan 0.000 0.433 273 L N -0.969 120.213 121.223 -0.068 0.000 2.042 273 L HA -0.238 4.106 4.340 0.006 0.000 0.210 273 L C 2.613 179.337 176.870 -0.245 0.000 1.076 273 L CA 1.309 56.082 54.840 -0.112 0.000 0.749 273 L CB -0.739 41.333 42.059 0.022 0.000 0.893 273 L HN 0.408 nan 8.230 nan 0.000 0.432 274 A N -0.056 122.615 122.820 -0.248 0.000 1.873 274 A HA -0.225 4.099 4.320 0.006 0.000 0.215 274 A C 2.400 179.864 177.584 -0.199 0.000 1.186 274 A CA 1.938 53.843 52.037 -0.220 0.000 0.616 274 A CB -0.919 18.062 19.000 -0.033 0.000 0.823 274 A HN 0.433 nan 8.150 nan 0.000 0.442 275 E N -0.271 119.839 120.200 -0.149 0.000 2.160 275 E HA 0.007 4.360 4.350 0.006 0.000 0.195 275 E C 2.219 178.712 176.600 -0.178 0.000 0.991 275 E CA 2.051 58.381 56.400 -0.117 0.000 0.810 275 E CB -1.092 28.548 29.700 -0.101 0.000 0.742 275 E HN 0.965 nan 8.360 nan 0.000 0.466 276 A N 0.530 123.203 122.820 -0.244 0.000 1.855 276 A HA 0.052 4.376 4.320 0.006 0.000 0.215 276 A C 2.496 179.843 177.584 -0.394 0.000 1.191 276 A CA 1.474 53.325 52.037 -0.310 0.000 0.613 276 A CB -0.318 18.478 19.000 -0.340 0.000 0.829 276 A HN 0.500 nan 8.150 nan 0.000 0.442 277 I N -0.022 120.263 120.570 -0.476 0.000 2.286 277 I HA -0.217 3.957 4.170 0.006 0.000 0.248 277 I C 2.618 178.475 176.117 -0.433 0.000 1.115 277 I CA 1.298 62.246 61.300 -0.586 0.000 1.392 277 I CB -0.316 37.120 38.000 -0.941 0.000 1.065 277 I HN 0.235 nan 8.210 nan 0.000 0.418 278 S N 0.826 116.348 115.700 -0.297 0.000 2.359 278 S HA -0.184 4.290 4.470 0.006 0.000 0.224 278 S C 1.843 176.382 174.600 -0.100 0.000 1.035 278 S CA 1.416 59.574 58.200 -0.069 0.000 1.018 278 S CB -0.386 62.828 63.200 0.025 0.000 0.876 278 S HN 0.438 nan 8.310 nan 0.000 0.448 279 N N 1.559 120.162 118.700 -0.162 0.000 2.120 279 N HA -0.021 4.723 4.740 0.006 0.000 0.188 279 N C 1.808 177.153 175.510 -0.276 0.000 1.024 279 N CA 1.347 54.300 53.050 -0.163 0.000 0.852 279 N CB -0.631 37.776 38.487 -0.132 0.000 1.003 279 N HN 0.386 nan 8.380 nan 0.000 0.424 280 A N 0.960 123.494 122.820 -0.477 0.000 1.851 280 A HA -0.189 4.135 4.320 0.006 0.000 0.216 280 A C 2.111 179.409 177.584 -0.476 0.000 1.195 280 A CA 1.872 53.399 52.037 -0.850 0.000 0.622 280 A CB -1.151 16.741 19.000 -1.846 0.000 0.831 280 A HN 0.481 nan 8.150 nan 0.000 0.444 281 N N -0.268 118.325 118.700 -0.179 0.000 2.060 281 N HA -0.197 4.547 4.740 0.006 0.000 0.195 281 N C 1.982 177.521 175.510 0.049 0.000 1.028 281 N CA 1.334 54.474 53.050 0.149 0.000 0.861 281 N CB -0.267 38.327 38.487 0.177 0.000 1.029 281 N HN 0.532 nan 8.380 nan 0.000 0.428 282 A N 0.572 123.376 122.820 -0.027 0.000 1.859 282 A HA -0.225 4.099 4.320 0.006 0.000 0.217 282 A C 2.547 179.910 177.584 -0.368 0.000 1.198 282 A CA 1.487 53.464 52.037 -0.101 0.000 0.629 282 A CB -1.200 17.759 19.000 -0.068 0.000 0.830 282 A HN 0.533 nan 8.150 nan 0.000 0.446 283 C N -1.053 118.061 119.300 -0.310 0.000 2.413 283 C HA -0.026 4.438 4.460 0.006 0.000 0.276 283 C C 3.010 177.874 174.990 -0.210 0.000 1.248 283 C CA 0.720 59.549 59.018 -0.315 0.000 1.742 283 C CB -1.721 25.854 27.740 -0.276 0.000 2.017 283 C HN 0.742 nan 8.230 nan 0.000 0.481 284 G N 0.251 109.007 108.800 -0.075 0.000 2.440 284 G HA2 0.127 4.091 3.960 0.006 0.000 0.218 284 G HA3 0.127 4.091 3.960 0.006 0.000 0.218 284 G C 0.962 175.847 174.900 -0.025 0.000 1.154 284 G CA 0.917 46.035 45.100 0.029 0.000 0.767 284 G HN 0.753 nan 8.290 nan 0.000 0.552 288 V N -0.826 119.072 119.914 -0.026 0.000 3.647 288 V HA 0.177 4.301 4.120 0.006 0.000 0.279 288 V C 1.561 177.663 176.094 0.012 0.000 1.314 288 V CA 1.778 64.076 62.300 -0.002 0.000 1.125 288 V CB -0.783 31.044 31.823 0.006 0.000 0.907 288 V HN 0.780 nan 8.190 nan 0.000 0.434 289 T N -2.192 112.371 114.554 0.015 0.000 3.148 289 T HA 0.612 4.966 4.350 0.006 0.000 0.253 289 T C 0.640 175.355 174.700 0.024 0.000 1.134 289 T CA 0.722 62.842 62.100 0.034 0.000 1.051 289 T CB -0.032 68.870 68.868 0.057 0.000 0.959 289 T HN 1.011 nan 8.240 nan 0.000 0.525 290 A N 0.610 123.438 122.820 0.013 0.000 2.539 290 A HA 0.849 5.173 4.320 0.006 0.000 0.272 290 A C -0.721 176.870 177.584 0.012 0.000 1.286 290 A CA -1.052 50.993 52.037 0.013 0.000 0.792 290 A CB 1.013 20.019 19.000 0.009 0.000 1.355 290 A HN 0.139 nan 8.150 nan 0.000 0.472 291 K N -0.117 120.292 120.400 0.014 0.000 2.602 291 K HA 0.539 4.863 4.320 0.006 0.000 0.201 291 K C -0.489 176.123 176.600 0.020 0.000 1.070 291 K CA 0.632 56.929 56.287 0.017 0.000 1.026 291 K CB 0.420 32.932 32.500 0.020 0.000 1.534 291 K HN 1.496 nan 8.250 nan 0.000 0.560 292 G N 0.816 109.626 108.800 0.017 0.000 2.341 292 G HA2 0.413 4.377 3.960 0.006 0.000 0.300 292 G HA3 0.413 4.377 3.960 0.006 0.000 0.300 292 G C -0.638 174.266 174.900 0.006 0.000 1.706 292 G CA -0.456 44.655 45.100 0.018 0.000 0.916 292 G HN 0.474 nan 8.290 nan 0.000 0.716 296 A N 1.607 124.415 122.820 -0.021 0.000 2.359 296 A HA 0.567 4.890 4.320 0.006 0.000 0.240 296 A C 0.473 178.017 177.584 -0.066 0.000 1.306 296 A CA -0.082 51.940 52.037 -0.024 0.000 0.898 296 A CB -0.808 18.175 19.000 -0.028 0.000 0.956 296 A HN 0.519 nan 8.150 nan 0.000 0.497 297 L N 2.371 123.538 121.223 -0.094 0.000 2.418 297 L HA 0.209 4.553 4.340 0.006 0.000 0.274 297 L C -1.817 174.945 176.870 -0.181 0.000 1.135 297 L CA -1.596 53.139 54.840 -0.175 0.000 0.870 297 L CB 0.613 42.537 42.059 -0.225 0.000 1.154 297 L HN 0.219 nan 8.230 nan 0.000 0.462 298 P HA 0.127 nan 4.420 nan 0.000 0.272 298 P C -0.997 176.170 177.300 -0.222 0.000 1.223 298 P CA -0.068 62.963 63.100 -0.115 0.000 0.784 298 P CB 0.722 32.317 31.700 -0.175 0.000 0.923 299 F N 1.328 121.186 119.950 -0.152 0.000 2.497 299 F HA 0.367 4.898 4.527 0.007 0.000 0.331 299 F C -1.112 174.601 175.800 -0.145 0.000 1.060 299 F CA -2.239 55.672 58.000 -0.149 0.000 0.989 299 F CB 0.091 39.031 39.000 -0.101 0.000 1.245 299 F HN 0.203 nan 8.300 nan 0.000 0.486 300 P HA -0.170 nan 4.420 nan 0.000 0.215 300 P C 1.303 178.624 177.300 0.036 0.000 1.163 300 P CA 2.749 65.843 63.100 -0.010 0.000 0.894 300 P CB -0.365 31.334 31.700 -0.002 0.000 0.791 301 D N -0.573 119.863 120.400 0.060 0.000 2.228 301 D HA -0.255 4.389 4.640 0.006 0.000 0.203 301 D C 1.876 178.202 176.300 0.044 0.000 0.988 301 D CA 1.469 55.492 54.000 0.037 0.000 0.864 301 D CB -1.048 39.756 40.800 0.007 0.000 0.928 301 D HN 0.403 nan 8.370 nan 0.000 0.469 302 Q N -1.646 118.194 119.800 0.067 0.000 2.297 302 Q HA 0.202 4.545 4.340 0.006 0.000 0.203 302 Q C 2.252 178.290 176.000 0.063 0.000 0.931 302 Q CA 0.216 56.060 55.803 0.070 0.000 0.885 302 Q CB 0.232 29.026 28.738 0.094 0.000 0.991 302 Q HN 0.497 nan 8.270 nan 0.000 0.498 303 L N 1.625 122.859 121.223 0.018 0.000 2.042 303 L HA -0.210 4.133 4.340 0.006 0.000 0.210 303 L C 1.156 178.071 176.870 0.075 0.000 1.076 303 L CA 1.990 56.819 54.840 -0.018 0.000 0.749 303 L CB -0.299 41.712 42.059 -0.080 0.000 0.893 303 L HN 0.123 nan 8.230 nan 0.000 0.432 304 N N -1.716 117.030 118.700 0.077 0.000 2.333 304 N HA -0.079 4.664 4.740 0.006 0.000 0.178 304 N C 1.526 177.108 175.510 0.120 0.000 1.018 304 N CA 1.372 54.480 53.050 0.096 0.000 0.882 304 N CB -0.498 38.028 38.487 0.064 0.000 0.984 304 N HN 0.292 nan 8.380 nan 0.000 0.434 305 T N 0.142 114.765 114.554 0.115 0.000 2.897 305 T HA -0.124 4.230 4.350 0.006 0.000 0.271 305 T C 1.301 176.103 174.700 0.169 0.000 1.084 305 T CA 0.879 63.047 62.100 0.113 0.000 1.123 305 T CB -0.281 68.646 68.868 0.099 0.000 0.865 305 T HN 0.255 nan 8.240 nan 0.000 0.496 306 F N 1.083 121.057 119.950 0.040 0.000 2.243 306 F HA 0.271 4.802 4.527 0.007 0.000 0.287 306 F C 1.789 177.625 175.800 0.060 0.000 1.067 306 F CA 0.176 58.204 58.000 0.046 0.000 1.304 306 F CB -0.495 38.465 39.000 -0.067 0.000 1.087 306 F HN -0.043 nan 8.300 nan 0.000 0.513 307 L N 0.535 121.994 121.223 0.393 0.000 1.965 307 L HA -0.376 3.968 4.340 0.006 0.000 0.226 307 L C 2.819 179.757 176.870 0.114 0.000 1.083 307 L CA 2.347 57.338 54.840 0.253 0.000 0.790 307 L CB -1.544 40.615 42.059 0.168 0.000 0.898 307 L HN 0.398 nan 8.230 nan 0.000 0.439 308 S N -1.297 114.456 115.700 0.089 0.000 2.353 308 S HA -0.249 4.225 4.470 0.006 0.000 0.222 308 S C 2.074 176.686 174.600 0.020 0.000 1.035 308 S CA 1.485 59.715 58.200 0.050 0.000 1.025 308 S CB -0.825 62.401 63.200 0.043 0.000 0.902 308 S HN 0.384 nan 8.310 nan 0.000 0.440 309 S N 0.933 116.644 115.700 0.019 0.000 2.520 309 S HA -0.072 4.402 4.470 0.006 0.000 0.249 309 S C 0.267 174.767 174.600 -0.167 0.000 0.983 309 S CA 0.653 58.829 58.200 -0.039 0.000 0.958 309 S CB -0.513 62.688 63.200 0.002 0.000 0.750 309 S HN 0.754 nan 8.310 nan 0.000 0.527 310 H N 0.000 118.913 119.070 -0.261 0.000 2.539 310 H HA 0.000 4.560 4.556 0.007 0.000 0.296 310 H CA 0.000 55.893 56.048 -0.258 0.000 1.023 310 H CB 0.000 29.485 29.762 -0.462 0.000 1.292 310 H HN 0.000 nan 8.280 nan 0.000 0.496