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 3bio_1_A DATA FIRST_RESID 5 DATA SEQUENCE KKIRAAIVGY GNIGRYALQA LREAPDFEIA GIVRRXXXXX XXELQPFRVV DATA SEQUENCE SDIEQLESVD VALVCSPSRE VERTALEILK KGICTADSFD IHDGILALRR DATA SEQUENCE SLGDAAGKSG AAAVIASGWD PGSDSVVRTL XQAIVPKGIT YTNFGPGXSX DATA SEQUENCE GHTVAVKAID GVKAALSXTI PLGTGVHRRX VYVELLPGHN LEEVSAAIKA DATA SEQUENCE DEYFVHDETH VIQVDEVDAL IDXGHGVRXV RKGVSGSTQN QRXSFDXEIN DATA SEQUENCE NPALTGQVLV CAARAAXRQQ PGAYTLQEIP VIDLLPGDRE QWIGKLC 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 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.569 176.600 -0.052 0.000 0.988 5 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 5 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 6 K N 2.062 122.436 120.400 -0.043 0.000 2.382 6 K HA 0.235 4.555 4.320 0.000 0.000 0.275 6 K C -0.222 176.316 176.600 -0.103 0.000 1.009 6 K CA 0.004 56.249 56.287 -0.070 0.000 0.970 6 K CB 0.662 33.153 32.500 -0.015 0.000 0.934 6 K HN 0.188 nan 8.250 nan 0.000 0.479 7 I N 3.721 124.155 120.570 -0.227 0.000 2.452 7 I HA 0.045 4.215 4.170 0.000 0.000 0.287 7 I C 0.519 176.607 176.117 -0.049 0.000 1.079 7 I CA 0.004 61.157 61.300 -0.245 0.000 1.387 7 I CB 0.445 38.061 38.000 -0.641 0.000 1.404 7 I HN 0.303 nan 8.210 nan 0.000 0.522 8 R N 5.820 126.332 120.500 0.020 0.000 2.210 8 R HA 0.597 4.937 4.340 0.000 0.000 0.338 8 R C -0.420 175.953 176.300 0.122 0.000 1.062 8 R CA -0.357 55.791 56.100 0.080 0.000 0.902 8 R CB 1.014 31.343 30.300 0.048 0.000 1.050 8 R HN 0.717 nan 8.270 nan 0.000 0.461 9 A N 2.144 125.070 122.820 0.176 0.000 2.350 9 A HA 0.786 5.106 4.320 0.000 0.000 0.324 9 A C -0.762 176.854 177.584 0.052 0.000 1.118 9 A CA -0.655 51.475 52.037 0.155 0.000 0.783 9 A CB 1.666 20.809 19.000 0.238 0.000 1.236 9 A HN 0.709 nan 8.150 nan 0.000 0.457 10 A N 2.058 124.897 122.820 0.032 0.000 2.337 10 A HA 0.681 5.001 4.320 0.000 0.000 0.329 10 A C -0.394 177.184 177.584 -0.010 0.000 1.146 10 A CA -0.516 51.522 52.037 0.001 0.000 0.800 10 A CB 0.446 19.454 19.000 0.014 0.000 1.220 10 A HN 0.660 nan 8.150 nan 0.000 0.472 11 I N 2.784 123.338 120.570 -0.027 0.000 2.371 11 I HA 0.238 4.408 4.170 0.000 0.000 0.290 11 I C -0.372 175.762 176.117 0.028 0.000 1.028 11 I CA -0.114 61.188 61.300 0.003 0.000 1.345 11 I CB 1.034 39.048 38.000 0.024 0.000 1.407 11 I HN 0.259 nan 8.210 nan 0.000 0.501 12 V N 5.221 125.159 119.914 0.040 0.000 2.334 12 V HA 0.745 4.865 4.120 0.000 0.000 0.281 12 V C 0.354 176.485 176.094 0.062 0.000 1.016 12 V CA -0.476 61.851 62.300 0.045 0.000 0.832 12 V CB 0.973 32.816 31.823 0.033 0.000 0.999 12 V HN 1.071 nan 8.190 nan 0.000 0.439 13 G N 3.951 112.801 108.800 0.083 0.000 3.338 13 G HA2 -0.195 3.765 3.960 0.000 0.000 0.686 13 G HA3 -0.195 3.765 3.960 0.000 0.000 0.686 13 G C -1.091 173.905 174.900 0.160 0.000 1.053 13 G CA -0.575 44.582 45.100 0.096 0.000 0.852 13 G HN 0.982 nan 8.290 nan 0.000 0.545 14 Y N 3.248 123.554 120.300 0.009 0.000 2.525 14 Y HA 0.538 5.088 4.550 0.000 0.000 0.365 14 Y C 1.130 177.038 175.900 0.014 0.000 0.929 14 Y CA 0.192 58.297 58.100 0.008 0.000 1.196 14 Y CB 0.122 38.585 38.460 0.006 0.000 1.232 14 Y HN 0.867 nan 8.280 nan 0.000 0.613 15 G N 0.649 109.394 108.800 -0.092 0.000 2.574 15 G HA2 -0.038 3.922 3.960 0.000 0.000 0.248 15 G HA3 -0.038 3.922 3.960 0.000 0.000 0.248 15 G C 0.702 175.486 174.900 -0.193 0.000 1.422 15 G CA -0.272 44.760 45.100 -0.114 0.000 1.051 15 G HN 0.370 nan 8.290 nan 0.000 0.560 16 N N -0.661 117.989 118.700 -0.083 0.000 2.036 16 N HA -0.120 4.620 4.740 0.000 0.000 0.195 16 N C 2.288 177.835 175.510 0.061 0.000 1.037 16 N CA 1.399 54.443 53.050 -0.010 0.000 0.855 16 N CB -0.279 38.242 38.487 0.056 0.000 1.033 16 N HN 0.455 nan 8.380 nan 0.000 0.423 17 I N -0.283 120.309 120.570 0.036 0.000 2.179 17 I HA -0.179 3.991 4.170 0.000 0.000 0.242 17 I C 2.334 178.469 176.117 0.029 0.000 1.088 17 I CA 1.290 62.625 61.300 0.058 0.000 1.357 17 I CB -0.779 37.235 38.000 0.024 0.000 1.051 17 I HN 0.238 nan 8.210 nan 0.000 0.409 18 G N 0.738 109.510 108.800 -0.048 0.000 2.440 18 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 18 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 18 G C 1.797 176.616 174.900 -0.135 0.000 1.154 18 G CA 0.581 45.656 45.100 -0.043 0.000 0.767 18 G HN 0.310 nan 8.290 nan 0.000 0.552 19 R N -0.979 119.256 120.500 -0.441 0.000 2.081 19 R HA -0.059 4.281 4.340 0.000 0.000 0.235 19 R C 2.351 178.545 176.300 -0.177 0.000 1.131 19 R CA 1.459 57.284 56.100 -0.459 0.000 0.960 19 R CB -0.451 29.503 30.300 -0.577 0.000 0.856 19 R HN 0.480 nan 8.270 nan 0.000 0.436 20 Y N 0.023 120.267 120.300 -0.093 0.000 2.337 20 Y HA -0.027 4.523 4.550 0.000 0.000 0.293 20 Y C 2.398 178.278 175.900 -0.034 0.000 1.123 20 Y CA 0.884 58.960 58.100 -0.040 0.000 1.201 20 Y CB -0.222 38.221 38.460 -0.028 0.000 1.011 20 Y HN 0.119 nan 8.280 nan 0.000 0.545 21 A N -0.199 122.684 122.820 0.106 0.000 1.902 21 A HA -0.180 4.140 4.320 0.000 0.000 0.217 21 A C 2.129 179.703 177.584 -0.016 0.000 1.181 21 A CA 1.576 53.630 52.037 0.028 0.000 0.623 21 A CB -0.971 18.034 19.000 0.009 0.000 0.818 21 A HN 0.416 nan 8.150 nan 0.000 0.443 22 L N -0.008 121.224 121.223 0.015 0.000 2.046 22 L HA -0.194 4.146 4.340 0.000 0.000 0.208 22 L C 2.440 179.291 176.870 -0.032 0.000 1.077 22 L CA 2.247 57.071 54.840 -0.027 0.000 0.747 22 L CB -0.805 41.302 42.059 0.080 0.000 0.896 22 L HN 0.511 nan 8.230 nan 0.000 0.432 23 Q N -0.611 119.196 119.800 0.011 0.000 2.096 23 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 23 Q C 2.234 178.244 176.000 0.016 0.000 0.982 23 Q CA 1.845 57.662 55.803 0.023 0.000 0.850 23 Q CB -0.415 28.338 28.738 0.024 0.000 0.901 23 Q HN 0.704 nan 8.270 nan 0.000 0.422 24 A N 0.763 123.586 122.820 0.005 0.000 1.898 24 A HA -0.122 4.198 4.320 0.000 0.000 0.216 24 A C 2.061 179.593 177.584 -0.086 0.000 1.181 24 A CA 0.827 52.850 52.037 -0.023 0.000 0.620 24 A CB -0.607 18.377 19.000 -0.027 0.000 0.819 24 A HN 0.288 nan 8.150 nan 0.000 0.442 25 L N -0.897 120.235 121.223 -0.151 0.000 2.042 25 L HA -0.215 4.125 4.340 0.000 0.000 0.210 25 L C 2.887 179.698 176.870 -0.098 0.000 1.076 25 L CA 1.571 56.268 54.840 -0.238 0.000 0.749 25 L CB -0.395 41.496 42.059 -0.281 0.000 0.893 25 L HN 0.401 nan 8.230 nan 0.000 0.432 26 R N -0.460 120.009 120.500 -0.052 0.000 2.120 26 R HA -0.142 4.198 4.340 0.000 0.000 0.234 26 R C 1.861 178.202 176.300 0.068 0.000 1.123 26 R CA 0.960 57.083 56.100 0.039 0.000 0.975 26 R CB -0.107 30.250 30.300 0.094 0.000 0.866 26 R HN 0.349 nan 8.270 nan 0.000 0.446 27 E N 0.276 120.504 120.200 0.047 0.000 2.435 27 E HA 0.068 4.418 4.350 0.000 0.000 0.195 27 E C 0.107 176.755 176.600 0.080 0.000 1.029 27 E CA 0.199 56.636 56.400 0.063 0.000 0.865 27 E CB 0.354 30.085 29.700 0.052 0.000 0.833 27 E HN 0.209 nan 8.360 nan 0.000 0.510 28 A N 3.110 125.981 122.820 0.086 0.000 2.362 28 A HA 0.274 4.594 4.320 0.000 0.000 0.276 28 A C -1.412 176.299 177.584 0.211 0.000 1.153 28 A CA -1.179 50.953 52.037 0.159 0.000 0.813 28 A CB 0.496 19.603 19.000 0.179 0.000 1.081 28 A HN -0.123 nan 8.150 nan 0.000 0.507 29 P HA -0.076 nan 4.420 nan 0.000 0.225 29 P C 0.203 177.581 177.300 0.130 0.000 1.156 29 P CA 1.077 64.262 63.100 0.140 0.000 0.787 29 P CB 0.207 31.978 31.700 0.119 0.000 0.802 30 D N -1.574 118.916 120.400 0.150 0.000 2.363 30 D HA 0.049 4.689 4.640 0.000 0.000 0.214 30 D C -0.051 176.169 176.300 -0.134 0.000 1.093 30 D CA -0.331 53.671 54.000 0.004 0.000 0.837 30 D CB -0.510 40.257 40.800 -0.056 0.000 0.948 30 D HN 0.111 nan 8.370 nan 0.000 0.507 31 F N 0.826 120.794 119.950 0.030 0.000 2.522 31 F HA 0.413 4.940 4.527 0.000 0.000 0.324 31 F C 0.421 176.236 175.800 0.025 0.000 1.077 31 F CA -1.138 56.874 58.000 0.020 0.000 0.944 31 F CB 2.279 41.284 39.000 0.009 0.000 1.175 31 F HN -0.276 nan 8.300 nan 0.000 0.468 32 E N 2.491 122.816 120.200 0.209 0.000 2.212 32 E HA 0.516 4.866 4.350 0.000 0.000 0.268 32 E C -1.253 175.429 176.600 0.136 0.000 0.902 32 E CA -0.643 55.846 56.400 0.148 0.000 0.779 32 E CB 1.368 31.126 29.700 0.097 0.000 1.172 32 E HN 0.529 nan 8.360 nan 0.000 0.409 33 I N 4.335 124.957 120.570 0.087 0.000 2.301 33 I HA 0.157 4.327 4.170 0.000 0.000 0.292 33 I C 1.014 177.154 176.117 0.039 0.000 1.046 33 I CA -0.126 61.160 61.300 -0.023 0.000 1.282 33 I CB 1.387 39.197 38.000 -0.316 0.000 1.409 33 I HN 0.719 nan 8.210 nan 0.000 0.484 34 A N 5.266 128.105 122.820 0.032 0.000 1.929 34 A HA 0.396 4.716 4.320 0.000 0.000 0.216 34 A C 1.142 178.750 177.584 0.041 0.000 1.176 34 A CA 1.248 53.313 52.037 0.046 0.000 0.628 34 A CB -0.203 18.821 19.000 0.040 0.000 0.816 34 A HN 0.889 nan 8.150 nan 0.000 0.444 35 G N -2.360 106.440 108.800 -0.001 0.000 2.341 35 G HA2 0.417 4.377 3.960 0.000 0.000 0.293 35 G HA3 0.417 4.377 3.960 0.000 0.000 0.293 35 G C -1.763 173.108 174.900 -0.049 0.000 1.298 35 G CA -0.541 44.559 45.100 0.001 0.000 0.868 35 G HN 0.293 nan 8.290 nan 0.000 0.540 36 I N 0.038 120.579 120.570 -0.048 0.000 2.465 36 I HA 0.549 4.719 4.170 0.000 0.000 0.291 36 I C -0.002 176.093 176.117 -0.036 0.000 1.014 36 I CA -0.924 60.333 61.300 -0.071 0.000 1.093 36 I CB 2.133 40.026 38.000 -0.178 0.000 1.267 36 I HN 0.337 nan 8.210 nan 0.000 0.431 37 V N 6.974 126.884 119.914 -0.006 0.000 2.370 37 V HA 0.697 4.817 4.120 0.000 0.000 0.283 37 V C -0.112 175.999 176.094 0.028 0.000 1.023 37 V CA -0.573 61.733 62.300 0.009 0.000 0.857 37 V CB 0.999 32.832 31.823 0.017 0.000 0.985 37 V HN 0.862 nan 8.190 nan 0.000 0.443 38 R N 3.577 124.091 120.500 0.023 0.000 2.680 38 R HA 0.719 5.059 4.340 0.000 0.000 0.269 38 R C -0.832 175.488 176.300 0.035 0.000 1.026 38 R CA -1.103 55.025 56.100 0.046 0.000 0.889 38 R CB 2.075 32.413 30.300 0.063 0.000 1.241 38 R HN 0.455 nan 8.270 nan 0.000 0.463 48 L N 1.824 123.086 121.223 0.066 0.000 2.492 48 L HA 0.204 4.544 4.340 0.000 0.000 0.223 48 L C 2.274 179.150 176.870 0.011 0.000 1.132 48 L CA 1.432 56.310 54.840 0.063 0.000 0.850 48 L CB -0.447 41.543 42.059 -0.115 0.000 0.966 48 L HN 0.206 nan 8.230 nan 0.000 0.454 49 Q N 0.482 120.250 119.800 -0.053 0.000 2.152 49 Q HA -0.177 4.163 4.340 0.000 0.000 0.206 49 Q C -0.599 175.285 176.000 -0.193 0.000 0.985 49 Q CA 1.881 57.627 55.803 -0.095 0.000 0.863 49 Q CB -0.465 28.226 28.738 -0.079 0.000 0.904 49 Q HN 0.358 nan 8.270 nan 0.000 0.422 50 P HA 0.021 nan 4.420 nan 0.000 0.241 50 P C -0.725 176.159 177.300 -0.694 0.000 1.191 50 P CA 0.676 63.404 63.100 -0.620 0.000 0.771 50 P CB 0.116 31.267 31.700 -0.915 0.000 0.929 51 F N -0.693 119.236 119.950 -0.036 0.000 2.556 51 F HA 0.469 4.996 4.527 0.000 0.000 0.327 51 F C 1.054 176.827 175.800 -0.045 0.000 1.059 51 F CA -1.700 56.278 58.000 -0.037 0.000 0.953 51 F CB 0.942 39.912 39.000 -0.049 0.000 1.227 51 F HN -0.446 nan 8.300 nan 0.000 0.478 52 R N 1.327 121.931 120.500 0.173 0.000 2.370 52 R HA 0.479 4.819 4.340 0.000 0.000 0.309 52 R C -1.553 174.776 176.300 0.049 0.000 1.059 52 R CA -0.042 56.105 56.100 0.078 0.000 0.981 52 R CB 0.163 30.502 30.300 0.065 0.000 0.972 52 R HN 0.533 nan 8.270 nan 0.000 0.437 53 V N 6.541 126.464 119.914 0.015 0.000 2.417 53 V HA 0.448 4.568 4.120 0.000 0.000 0.291 53 V C -0.039 176.049 176.094 -0.010 0.000 1.024 53 V CA -0.559 61.731 62.300 -0.018 0.000 0.861 53 V CB 1.356 33.151 31.823 -0.047 0.000 0.985 53 V HN 0.662 nan 8.190 nan 0.000 0.436 54 V N 1.910 121.818 119.914 -0.009 0.000 3.182 54 V HA 0.650 4.770 4.120 0.000 0.000 0.308 54 V C 0.333 176.429 176.094 0.003 0.000 1.240 54 V CA -0.297 62.003 62.300 -0.000 0.000 1.063 54 V CB 1.871 33.697 31.823 0.006 0.000 1.076 54 V HN 0.539 nan 8.190 nan 0.000 0.446 55 S N -0.033 115.671 115.700 0.007 0.000 2.486 55 S HA 0.218 4.688 4.470 0.000 0.000 0.220 55 S C 0.209 174.816 174.600 0.012 0.000 1.011 55 S CA 0.831 59.037 58.200 0.010 0.000 0.921 55 S CB -0.153 63.053 63.200 0.010 0.000 0.785 55 S HN 0.939 nan 8.310 nan 0.000 0.517 56 D N -0.181 120.226 120.400 0.011 0.000 2.934 56 D HA 0.288 4.928 4.640 0.000 0.000 0.230 56 D C 0.374 176.681 176.300 0.012 0.000 1.204 56 D CA -0.501 53.506 54.000 0.012 0.000 0.873 56 D CB 1.555 42.361 40.800 0.010 0.000 1.645 56 D HN -0.005 nan 8.370 nan 0.000 0.502 57 I N 2.451 123.029 120.570 0.013 0.000 2.567 57 I HA -0.174 3.996 4.170 0.000 0.000 0.257 57 I C 1.610 177.735 176.117 0.014 0.000 1.184 57 I CA 0.899 62.208 61.300 0.014 0.000 1.451 57 I CB 0.344 38.354 38.000 0.016 0.000 1.089 57 I HN 0.384 nan 8.210 nan 0.000 0.441 58 E N 0.522 120.730 120.200 0.012 0.000 2.265 58 E HA -0.256 4.094 4.350 0.000 0.000 0.196 58 E C 1.777 178.384 176.600 0.012 0.000 0.996 58 E CA 0.987 57.394 56.400 0.012 0.000 0.832 58 E CB -0.130 29.576 29.700 0.010 0.000 0.756 58 E HN 0.683 nan 8.360 nan 0.000 0.491 59 Q N -0.216 119.591 119.800 0.012 0.000 2.444 59 Q HA 0.138 4.478 4.340 0.000 0.000 0.206 59 Q C 0.437 176.445 176.000 0.014 0.000 0.948 59 Q CA 0.120 55.930 55.803 0.012 0.000 0.946 59 Q CB 0.367 29.111 28.738 0.010 0.000 1.027 59 Q HN 0.155 nan 8.270 nan 0.000 0.513 60 L N 0.184 121.417 121.223 0.016 0.000 2.352 60 L HA 0.416 4.756 4.340 0.000 0.000 0.269 60 L C -0.139 176.743 176.870 0.020 0.000 1.034 60 L CA -0.807 54.045 54.840 0.020 0.000 0.806 60 L CB 1.515 43.587 42.059 0.022 0.000 1.244 60 L HN -0.019 nan 8.230 nan 0.000 0.447 61 E N 0.143 120.357 120.200 0.023 0.000 2.166 61 E HA 0.261 4.611 4.350 0.000 0.000 0.275 61 E C -0.528 176.086 176.600 0.023 0.000 0.941 61 E CA -0.407 56.006 56.400 0.021 0.000 0.784 61 E CB 1.106 30.819 29.700 0.021 0.000 1.115 61 E HN 0.595 nan 8.360 nan 0.000 0.399 62 S N 1.439 117.150 115.700 0.020 0.000 3.628 62 S HA -0.142 4.328 4.470 0.000 0.000 0.373 62 S C -0.150 174.464 174.600 0.023 0.000 0.968 62 S CA 0.329 58.541 58.200 0.019 0.000 1.215 62 S CB -1.577 61.633 63.200 0.017 0.000 0.912 62 S HN 0.399 nan 8.310 nan 0.000 0.495 63 V N 1.889 121.818 119.914 0.025 0.000 2.488 63 V HA 0.117 4.237 4.120 0.000 0.000 0.277 63 V C 1.357 177.470 176.094 0.031 0.000 1.046 63 V CA -0.186 62.133 62.300 0.032 0.000 0.986 63 V CB 1.287 33.129 31.823 0.031 0.000 0.989 63 V HN 0.445 nan 8.190 nan 0.000 0.475 64 D N 2.754 123.177 120.400 0.037 0.000 2.162 64 D HA 0.086 4.726 4.640 0.000 0.000 0.205 64 D C 0.315 176.642 176.300 0.046 0.000 0.964 64 D CA 1.121 55.140 54.000 0.032 0.000 0.847 64 D CB 0.942 41.752 40.800 0.017 0.000 0.988 64 D HN 0.355 nan 8.370 nan 0.000 0.480 65 V N -0.365 119.590 119.914 0.070 0.000 2.969 65 V HA 0.637 4.757 4.120 0.000 0.000 0.304 65 V C -1.825 174.316 176.094 0.078 0.000 1.192 65 V CA -0.818 61.532 62.300 0.083 0.000 0.962 65 V CB 2.040 33.938 31.823 0.124 0.000 1.045 65 V HN 0.078 nan 8.190 nan 0.000 0.428 66 A N 5.949 128.804 122.820 0.058 0.000 2.318 66 A HA 0.865 5.185 4.320 0.000 0.000 0.324 66 A C -1.294 176.313 177.584 0.037 0.000 1.170 66 A CA -0.547 51.515 52.037 0.042 0.000 0.810 66 A CB 1.209 20.229 19.000 0.033 0.000 1.198 66 A HN 0.837 nan 8.150 nan 0.000 0.484 67 L N 3.000 124.236 121.223 0.021 0.000 2.268 67 L HA 0.273 4.613 4.340 0.000 0.000 0.289 67 L C -0.071 176.812 176.870 0.021 0.000 1.064 67 L CA 0.162 55.009 54.840 0.012 0.000 0.824 67 L CB 1.093 43.140 42.059 -0.020 0.000 1.202 67 L HN 0.417 nan 8.230 nan 0.000 0.433 68 V N 3.230 123.161 119.914 0.027 0.000 2.356 68 V HA 0.014 4.134 4.120 0.000 0.000 0.258 68 V C 0.667 176.781 176.094 0.034 0.000 1.065 68 V CA -0.099 62.220 62.300 0.032 0.000 0.935 68 V CB 0.452 32.294 31.823 0.032 0.000 1.061 68 V HN 0.942 nan 8.190 nan 0.000 0.484 69 C N 3.009 122.330 119.300 0.035 0.000 2.780 69 C HA 0.188 4.648 4.460 0.000 0.000 0.287 69 C C 1.545 176.552 174.990 0.028 0.000 1.288 69 C CA -0.524 58.512 59.018 0.030 0.000 1.713 69 C CB -1.355 26.405 27.740 0.033 0.000 1.955 69 C HN 0.820 nan 8.230 nan 0.000 0.613 70 S N 2.660 118.381 115.700 0.034 0.000 2.589 70 S HA 0.215 4.685 4.470 0.000 0.000 0.265 70 S C -2.242 172.373 174.600 0.025 0.000 1.342 70 S CA -0.363 57.856 58.200 0.032 0.000 1.005 70 S CB -0.147 63.076 63.200 0.038 0.000 0.909 70 S HN 0.268 nan 8.310 nan 0.000 0.555 71 P HA 0.145 nan 4.420 nan 0.000 0.268 71 P C 0.444 177.757 177.300 0.023 0.000 1.208 71 P CA 0.049 63.150 63.100 0.001 0.000 0.777 71 P CB 0.295 31.995 31.700 -0.000 0.000 0.875 72 S N 1.519 117.209 115.700 -0.017 0.000 2.374 72 S HA -0.206 4.264 4.470 0.000 0.000 0.227 72 S C 1.612 176.314 174.600 0.169 0.000 1.037 72 S CA 1.413 59.626 58.200 0.021 0.000 1.024 72 S CB -0.472 62.530 63.200 -0.330 0.000 0.861 72 S HN 0.460 nan 8.310 nan 0.000 0.456 73 R N 0.854 121.401 120.500 0.077 0.000 2.285 73 R HA 0.033 4.373 4.340 0.000 0.000 0.213 73 R C 1.731 178.084 176.300 0.089 0.000 1.068 73 R CA 0.857 57.017 56.100 0.101 0.000 1.004 73 R CB -0.034 30.295 30.300 0.049 0.000 0.873 73 R HN 0.496 nan 8.270 nan 0.000 0.467 74 E N -0.645 119.601 120.200 0.077 0.000 2.476 74 E HA 0.012 4.362 4.350 0.000 0.000 0.199 74 E C 1.407 178.041 176.600 0.057 0.000 1.021 74 E CA -0.022 56.411 56.400 0.055 0.000 0.907 74 E CB 0.596 30.320 29.700 0.039 0.000 0.974 74 E HN 0.044 nan 8.360 nan 0.000 0.489 75 V N 1.759 121.731 119.914 0.095 0.000 2.287 75 V HA -0.296 3.824 4.120 0.000 0.000 0.248 75 V C 2.366 178.463 176.094 0.004 0.000 1.053 75 V CA 2.161 64.504 62.300 0.073 0.000 1.027 75 V CB -0.300 31.615 31.823 0.153 0.000 0.646 75 V HN 0.309 nan 8.190 nan 0.000 0.447 76 E N 0.011 120.194 120.200 -0.029 0.000 2.031 76 E HA -0.236 4.114 4.350 0.000 0.000 0.193 76 E C 2.515 179.091 176.600 -0.040 0.000 0.994 76 E CA 1.352 57.704 56.400 -0.080 0.000 0.800 76 E CB -0.088 29.547 29.700 -0.109 0.000 0.752 76 E HN 0.466 nan 8.360 nan 0.000 0.447 77 R N -0.338 120.152 120.500 -0.017 0.000 2.096 77 R HA -0.086 4.254 4.340 0.000 0.000 0.235 77 R C 2.444 178.742 176.300 -0.004 0.000 1.127 77 R CA 1.742 57.836 56.100 -0.009 0.000 0.968 77 R CB -0.307 29.993 30.300 0.000 0.000 0.861 77 R HN 0.239 nan 8.270 nan 0.000 0.440 78 T N 0.750 115.307 114.554 0.004 0.000 2.737 78 T HA -0.101 4.249 4.350 0.000 0.000 0.265 78 T C 1.934 176.636 174.700 0.004 0.000 1.038 78 T CA 1.373 63.479 62.100 0.009 0.000 1.144 78 T CB -0.210 68.670 68.868 0.019 0.000 0.866 78 T HN 0.354 nan 8.240 nan 0.000 0.434 79 A N 1.186 124.005 122.820 -0.002 0.000 1.902 79 A HA 0.029 4.349 4.320 0.000 0.000 0.217 79 A C 2.322 179.899 177.584 -0.011 0.000 1.181 79 A CA 1.132 53.165 52.037 -0.007 0.000 0.623 79 A CB -0.898 18.090 19.000 -0.020 0.000 0.818 79 A HN 0.455 nan 8.150 nan 0.000 0.443 80 L N -0.532 120.679 121.223 -0.020 0.000 2.042 80 L HA -0.202 4.138 4.340 0.000 0.000 0.210 80 L C 2.693 179.558 176.870 -0.010 0.000 1.076 80 L CA 1.406 56.234 54.840 -0.020 0.000 0.749 80 L CB -0.517 41.527 42.059 -0.025 0.000 0.893 80 L HN 0.382 nan 8.230 nan 0.000 0.432 81 E N 0.111 120.308 120.200 -0.005 0.000 2.110 81 E HA -0.198 4.152 4.350 0.000 0.000 0.193 81 E C 2.228 178.830 176.600 0.003 0.000 0.988 81 E CA 1.338 57.738 56.400 0.000 0.000 0.804 81 E CB -0.150 29.552 29.700 0.003 0.000 0.745 81 E HN 0.552 nan 8.360 nan 0.000 0.458 82 I N 0.618 121.191 120.570 0.006 0.000 2.233 82 I HA -0.227 3.943 4.170 0.000 0.000 0.243 82 I C 2.440 178.563 176.117 0.010 0.000 1.093 82 I CA 0.619 61.925 61.300 0.010 0.000 1.380 82 I CB -0.219 37.790 38.000 0.014 0.000 1.067 82 I HN 0.012 nan 8.210 nan 0.000 0.413 83 L N 0.563 121.790 121.223 0.006 0.000 2.079 83 L HA -0.223 4.117 4.340 0.000 0.000 0.210 83 L C 2.341 179.214 176.870 0.004 0.000 1.081 83 L CA 1.497 56.341 54.840 0.006 0.000 0.752 83 L CB -0.567 41.492 42.059 -0.001 0.000 0.896 83 L HN 0.168 nan 8.230 nan 0.000 0.433 84 K N 0.142 120.542 120.400 0.000 0.000 2.362 84 K HA -0.133 4.187 4.320 0.000 0.000 0.200 84 K C 1.657 178.259 176.600 0.003 0.000 1.046 84 K CA 0.864 57.151 56.287 -0.000 0.000 0.952 84 K CB 0.022 32.521 32.500 -0.003 0.000 0.753 84 K HN 0.301 nan 8.250 nan 0.000 0.466 85 K N -0.541 119.863 120.400 0.006 0.000 2.444 85 K HA 0.054 4.374 4.320 0.000 0.000 0.193 85 K C 0.815 177.420 176.600 0.010 0.000 1.024 85 K CA 0.498 56.790 56.287 0.008 0.000 1.077 85 K CB 0.672 33.178 32.500 0.010 0.000 0.833 85 K HN 0.278 nan 8.250 nan 0.000 0.517 86 G N 1.772 110.578 108.800 0.010 0.000 2.141 86 G HA2 -0.251 3.709 3.960 0.000 0.000 0.242 86 G HA3 -0.251 3.709 3.960 0.000 0.000 0.242 86 G C 0.046 174.956 174.900 0.017 0.000 0.982 86 G CA -0.246 44.861 45.100 0.012 0.000 0.662 86 G HN 0.226 nan 8.290 nan 0.000 0.527 87 I N 0.852 121.433 120.570 0.019 0.000 2.359 87 I HA 0.324 4.494 4.170 0.000 0.000 0.294 87 I C 1.262 177.397 176.117 0.029 0.000 0.987 87 I CA -1.049 60.265 61.300 0.024 0.000 1.225 87 I CB 1.273 39.288 38.000 0.024 0.000 1.366 87 I HN 0.098 nan 8.210 nan 0.000 0.466 88 C N 3.851 123.173 119.300 0.037 0.000 2.700 88 C HA 0.428 4.888 4.460 0.000 0.000 0.397 88 C C 0.890 175.908 174.990 0.048 0.000 1.301 88 C CA -0.142 58.903 59.018 0.046 0.000 2.219 88 C CB 0.178 27.948 27.740 0.051 0.000 2.699 88 C HN 0.854 nan 8.230 nan 0.000 0.669 89 T N -0.335 114.249 114.554 0.050 0.000 2.906 89 T HA 0.770 5.120 4.350 0.000 0.000 0.295 89 T C -0.883 173.849 174.700 0.052 0.000 1.061 89 T CA -0.551 61.576 62.100 0.045 0.000 1.000 89 T CB 1.780 70.666 68.868 0.029 0.000 1.103 89 T HN 1.111 nan 8.240 nan 0.000 0.486 90 A N 2.066 124.914 122.820 0.047 0.000 2.371 90 A HA 0.854 5.174 4.320 0.000 0.000 0.311 90 A C -0.997 176.609 177.584 0.037 0.000 1.068 90 A CA -0.777 51.288 52.037 0.046 0.000 0.744 90 A CB 1.219 20.246 19.000 0.046 0.000 1.239 90 A HN 1.153 nan 8.150 nan 0.000 0.435 91 D N -0.472 119.952 120.400 0.040 0.000 2.596 91 D HA 0.508 5.148 4.640 0.000 0.000 0.234 91 D C -0.068 176.264 176.300 0.053 0.000 1.181 91 D CA 0.031 54.059 54.000 0.047 0.000 0.856 91 D CB 1.436 42.268 40.800 0.053 0.000 1.498 91 D HN 0.351 nan 8.370 nan 0.000 0.446 92 S N 0.409 116.138 115.700 0.048 0.000 2.562 92 S HA 0.208 4.678 4.470 0.000 0.000 0.246 92 S C -0.053 174.554 174.600 0.010 0.000 1.056 92 S CA -0.905 57.303 58.200 0.014 0.000 1.042 92 S CB -0.920 62.269 63.200 -0.019 0.000 0.822 92 S HN 0.454 nan 8.310 nan 0.000 0.465 93 F N 4.325 124.224 119.950 -0.086 0.000 2.579 93 F HA 0.073 4.600 4.527 0.000 0.000 0.397 93 F C 0.727 176.426 175.800 -0.168 0.000 1.027 93 F CA 0.448 58.385 58.000 -0.104 0.000 1.217 93 F CB 0.655 39.606 39.000 -0.081 0.000 0.986 93 F HN 0.411 nan 8.300 nan 0.000 0.551 94 D N 5.410 125.374 120.400 -0.727 0.000 2.501 94 D HA 0.105 4.745 4.640 0.000 0.000 0.224 94 D C 0.003 175.857 176.300 -0.743 0.000 1.202 94 D CA 0.134 53.748 54.000 -0.642 0.000 0.829 94 D CB -0.699 39.810 40.800 -0.485 0.000 1.023 94 D HN 0.457 nan 8.370 nan 0.000 0.499 95 I N 1.940 121.903 120.570 -1.012 0.000 2.287 95 I HA 0.113 4.283 4.170 0.000 0.000 0.290 95 I C 1.369 177.352 176.117 -0.223 0.000 1.069 95 I CA -0.635 60.333 61.300 -0.553 0.000 1.237 95 I CB 0.554 38.238 38.000 -0.526 0.000 1.418 95 I HN -0.040 nan 8.210 nan 0.000 0.481 96 H N 3.670 122.677 119.070 -0.106 0.000 2.353 96 H HA -0.162 4.394 4.556 0.000 0.000 0.298 96 H C 0.920 176.271 175.328 0.038 0.000 1.103 96 H CA 1.775 57.815 56.048 -0.012 0.000 1.293 96 H CB 0.244 29.993 29.762 -0.022 0.000 1.372 96 H HN 0.591 nan 8.280 nan 0.000 0.501 97 D N -0.344 120.144 120.400 0.146 0.000 2.371 97 D HA -0.029 4.611 4.640 0.000 0.000 0.221 97 D C 2.018 178.386 176.300 0.113 0.000 0.986 97 D CA 0.551 54.610 54.000 0.099 0.000 0.899 97 D CB -0.263 40.569 40.800 0.052 0.000 0.902 97 D HN 0.441 nan 8.370 nan 0.000 0.530 98 G N -0.150 108.768 108.800 0.197 0.000 3.088 98 G HA2 0.059 4.019 3.960 0.000 0.000 0.217 98 G HA3 0.059 4.019 3.960 0.000 0.000 0.217 98 G C 1.546 176.554 174.900 0.180 0.000 1.159 98 G CA -0.250 44.999 45.100 0.247 0.000 0.760 98 G HN 0.207 nan 8.290 nan 0.000 0.550 99 I N 0.347 121.035 120.570 0.196 0.000 2.202 99 I HA -0.132 4.038 4.170 0.000 0.000 0.242 99 I C 2.595 178.701 176.117 -0.018 0.000 1.091 99 I CA 0.815 62.166 61.300 0.084 0.000 1.368 99 I CB -0.135 37.934 38.000 0.114 0.000 1.058 99 I HN 0.127 nan 8.210 nan 0.000 0.410 100 L N 0.635 121.860 121.223 0.002 0.000 2.042 100 L HA -0.230 4.110 4.340 0.000 0.000 0.210 100 L C 2.887 179.725 176.870 -0.054 0.000 1.076 100 L CA 1.478 56.303 54.840 -0.025 0.000 0.749 100 L CB -0.707 41.346 42.059 -0.009 0.000 0.893 100 L HN 0.252 nan 8.230 nan 0.000 0.432 101 A N -0.153 122.636 122.820 -0.052 0.000 1.883 101 A HA -0.246 4.074 4.320 0.000 0.000 0.217 101 A C 2.208 179.713 177.584 -0.131 0.000 1.186 101 A CA 1.825 53.818 52.037 -0.074 0.000 0.624 101 A CB -0.772 18.197 19.000 -0.052 0.000 0.822 101 A HN 0.323 nan 8.150 nan 0.000 0.444 102 L N -0.143 120.952 121.223 -0.213 0.000 2.042 102 L HA -0.152 4.188 4.340 0.000 0.000 0.210 102 L C 2.491 179.237 176.870 -0.207 0.000 1.076 102 L CA 2.471 57.123 54.840 -0.313 0.000 0.749 102 L CB -0.590 41.102 42.059 -0.611 0.000 0.893 102 L HN 0.486 nan 8.230 nan 0.000 0.432 103 R N -0.825 119.579 120.500 -0.160 0.000 2.091 103 R HA -0.163 4.177 4.340 0.000 0.000 0.238 103 R C 2.435 178.663 176.300 -0.120 0.000 1.136 103 R CA 1.578 57.601 56.100 -0.128 0.000 0.959 103 R CB -0.144 30.095 30.300 -0.101 0.000 0.856 103 R HN 0.367 nan 8.270 nan 0.000 0.437 104 R N -0.493 119.946 120.500 -0.102 0.000 2.073 104 R HA -0.100 4.240 4.340 0.000 0.000 0.234 104 R C 2.578 178.826 176.300 -0.086 0.000 1.134 104 R CA 1.670 57.718 56.100 -0.087 0.000 0.952 104 R CB -0.464 29.795 30.300 -0.068 0.000 0.850 104 R HN 0.183 nan 8.270 nan 0.000 0.433 105 S N 0.905 116.549 115.700 -0.094 0.000 2.348 105 S HA -0.062 4.408 4.470 0.000 0.000 0.221 105 S C 1.990 176.540 174.600 -0.084 0.000 1.033 105 S CA 1.017 59.166 58.200 -0.085 0.000 1.010 105 S CB -0.136 63.005 63.200 -0.097 0.000 0.891 105 S HN 0.207 nan 8.310 nan 0.000 0.442 106 L N 0.738 121.900 121.223 -0.102 0.000 2.156 106 L HA 0.072 4.412 4.340 0.000 0.000 0.208 106 L C 2.832 179.653 176.870 -0.081 0.000 1.095 106 L CA 1.011 55.799 54.840 -0.086 0.000 0.770 106 L CB -1.149 40.853 42.059 -0.094 0.000 0.914 106 L HN 0.490 nan 8.230 nan 0.000 0.439 107 G N 0.258 108.996 108.800 -0.104 0.000 2.421 107 G HA2 -0.349 3.611 3.960 0.000 0.000 0.216 107 G HA3 -0.349 3.611 3.960 0.000 0.000 0.216 107 G C 1.166 176.014 174.900 -0.087 0.000 1.171 107 G CA 1.148 46.176 45.100 -0.120 0.000 0.775 107 G HN 0.402 nan 8.290 nan 0.000 0.543 108 D N 0.747 121.103 120.400 -0.072 0.000 2.092 108 D HA -0.034 4.606 4.640 0.000 0.000 0.193 108 D C 2.687 178.962 176.300 -0.041 0.000 0.994 108 D CA 1.822 55.790 54.000 -0.053 0.000 0.828 108 D CB -0.370 40.401 40.800 -0.048 0.000 0.963 108 D HN 0.244 nan 8.370 nan 0.000 0.450 109 A N 0.413 123.208 122.820 -0.041 0.000 1.877 109 A HA 0.048 4.368 4.320 0.000 0.000 0.216 109 A C 2.404 179.975 177.584 -0.022 0.000 1.186 109 A CA 2.311 54.330 52.037 -0.029 0.000 0.620 109 A CB -1.200 17.782 19.000 -0.030 0.000 0.822 109 A HN 0.361 nan 8.150 nan 0.000 0.443 110 A N -0.446 122.359 122.820 -0.025 0.000 1.877 110 A HA 0.109 4.429 4.320 0.000 0.000 0.216 110 A C 2.456 180.036 177.584 -0.006 0.000 1.186 110 A CA 1.996 54.027 52.037 -0.010 0.000 0.620 110 A CB -1.495 17.500 19.000 -0.009 0.000 0.822 110 A HN 0.778 nan 8.150 nan 0.000 0.443 111 G N -0.426 108.362 108.800 -0.022 0.000 2.440 111 G HA2 -0.260 3.700 3.960 0.000 0.000 0.218 111 G HA3 -0.260 3.700 3.960 0.000 0.000 0.218 111 G C 1.652 176.547 174.900 -0.009 0.000 1.154 111 G CA 1.161 46.251 45.100 -0.016 0.000 0.767 111 G HN 0.578 nan 8.290 nan 0.000 0.552 112 K N 0.248 120.641 120.400 -0.012 0.000 2.288 112 K HA 0.047 4.367 4.320 0.000 0.000 0.201 112 K C 1.945 178.543 176.600 -0.003 0.000 1.048 112 K CA 1.038 57.319 56.287 -0.009 0.000 0.956 112 K CB 0.149 32.642 32.500 -0.012 0.000 0.746 112 K HN 0.267 nan 8.250 nan 0.000 0.461 113 S N -0.878 114.821 115.700 -0.001 0.000 2.559 113 S HA 0.157 4.627 4.470 0.000 0.000 0.226 113 S C 0.830 175.435 174.600 0.009 0.000 1.000 113 S CA 0.213 58.415 58.200 0.003 0.000 0.948 113 S CB 1.391 64.592 63.200 0.003 0.000 0.870 113 S HN 0.493 nan 8.310 nan 0.000 0.497 114 G N 1.653 110.460 108.800 0.011 0.000 2.160 114 G HA2 -0.166 3.794 3.960 0.000 0.000 0.251 114 G HA3 -0.166 3.794 3.960 0.000 0.000 0.251 114 G C 0.118 175.033 174.900 0.025 0.000 1.008 114 G CA 0.256 45.367 45.100 0.017 0.000 0.724 114 G HN 0.882 nan 8.290 nan 0.000 0.514 115 A N -0.949 121.888 122.820 0.028 0.000 2.313 115 A HA 1.082 5.402 4.320 0.000 0.000 0.323 115 A C 0.266 177.888 177.584 0.063 0.000 1.133 115 A CA 0.313 52.373 52.037 0.038 0.000 0.847 115 A CB 1.653 20.671 19.000 0.030 0.000 1.308 115 A HN 2.059 nan 8.150 nan 0.000 0.475 116 A N -0.468 122.402 122.820 0.083 0.000 2.355 116 A HA 0.786 5.106 4.320 0.000 0.000 0.317 116 A C -0.236 177.422 177.584 0.122 0.000 1.094 116 A CA 0.035 52.161 52.037 0.149 0.000 0.764 116 A CB 1.201 20.304 19.000 0.171 0.000 1.230 116 A HN 2.227 nan 8.150 nan 0.000 0.448 117 A N 1.618 124.522 122.820 0.140 0.000 2.318 117 A HA 0.653 4.973 4.320 0.000 0.000 0.317 117 A C -0.851 176.829 177.584 0.160 0.000 1.159 117 A CA -0.434 51.662 52.037 0.098 0.000 0.799 117 A CB 0.987 20.005 19.000 0.029 0.000 1.194 117 A HN 1.114 nan 8.150 nan 0.000 0.479 118 V N 4.896 124.883 119.914 0.123 0.000 2.347 118 V HA 0.432 4.552 4.120 0.000 0.000 0.280 118 V C 0.130 176.269 176.094 0.075 0.000 1.021 118 V CA -0.237 62.138 62.300 0.124 0.000 0.847 118 V CB 0.691 32.567 31.823 0.090 0.000 0.990 118 V HN 0.816 nan 8.190 nan 0.000 0.444 119 I N 2.039 122.649 120.570 0.066 0.000 2.750 119 I HA 0.858 5.028 4.170 0.000 0.000 0.308 119 I C 0.804 176.952 176.117 0.052 0.000 1.016 119 I CA -0.793 60.529 61.300 0.036 0.000 1.098 119 I CB 1.873 39.863 38.000 -0.016 0.000 1.279 119 I HN 0.813 nan 8.210 nan 0.000 0.454 120 A N 3.224 126.091 122.820 0.078 0.000 2.745 120 A HA -0.166 4.154 4.320 0.000 0.000 0.296 120 A C 0.505 178.105 177.584 0.027 0.000 1.500 120 A CA 1.031 53.116 52.037 0.081 0.000 0.766 120 A CB -2.491 16.566 19.000 0.096 0.000 1.030 120 A HN 0.736 nan 8.150 nan 0.000 0.489 121 S N -0.081 115.637 115.700 0.030 0.000 2.835 121 S HA 0.516 4.986 4.470 0.000 0.000 0.194 121 S C 1.067 175.681 174.600 0.023 0.000 1.364 121 S CA 0.073 58.291 58.200 0.030 0.000 1.167 121 S CB 0.345 63.568 63.200 0.039 0.000 1.223 121 S HN 1.230 nan 8.310 nan 0.000 0.512 122 G N 1.289 110.085 108.800 -0.008 0.000 2.945 122 G HA2 0.357 4.317 3.960 0.000 0.000 0.156 122 G HA3 0.357 4.317 3.960 0.000 0.000 0.156 122 G C 0.743 175.702 174.900 0.098 0.000 1.375 122 G CA -0.469 44.633 45.100 0.003 0.000 1.039 122 G HN 0.614 nan 8.290 nan 0.000 0.586 123 W N -1.523 119.768 121.300 -0.014 0.000 2.762 123 W HA 0.355 5.015 4.660 0.000 0.000 0.265 123 W C -0.882 175.679 176.519 0.071 0.000 1.263 123 W CA 0.584 57.946 57.345 0.029 0.000 1.411 123 W CB 0.384 29.865 29.460 0.035 0.000 1.065 123 W HN 0.225 nan 8.180 nan 0.000 0.609 124 D N 1.622 121.807 120.400 -0.359 0.000 2.452 124 D HA 0.208 4.848 4.640 0.000 0.000 0.226 124 D C -2.687 173.410 176.300 -0.338 0.000 1.366 124 D CA -1.357 52.547 54.000 -0.159 0.000 0.986 124 D CB 2.521 43.354 40.800 0.055 0.000 1.420 124 D HN -0.304 nan 8.370 nan 0.000 0.583 125 P HA 0.415 nan 4.420 nan 0.000 0.270 125 P C 0.565 177.831 177.300 -0.057 0.000 1.223 125 P CA 0.397 63.430 63.100 -0.113 0.000 0.785 125 P CB 1.313 32.877 31.700 -0.226 0.000 0.923 126 G N 0.678 109.495 108.800 0.029 0.000 2.013 126 G HA2 -0.185 3.775 3.960 0.000 0.000 0.076 126 G HA3 -0.185 3.775 3.960 0.000 0.000 0.076 126 G C 1.104 176.049 174.900 0.075 0.000 1.053 126 G CA 0.383 45.512 45.100 0.048 0.000 1.230 126 G HN 0.518 nan 8.290 nan 0.000 0.431 127 S N 0.728 116.497 115.700 0.114 0.000 2.382 127 S HA -0.060 4.410 4.470 0.000 0.000 0.228 127 S C 1.593 176.231 174.600 0.063 0.000 1.027 127 S CA 2.268 60.522 58.200 0.090 0.000 0.991 127 S CB -0.385 62.893 63.200 0.129 0.000 0.823 127 S HN 0.422 nan 8.310 nan 0.000 0.469 128 D N 2.003 122.501 120.400 0.162 0.000 2.182 128 D HA -0.025 4.615 4.640 0.000 0.000 0.201 128 D C 2.151 178.479 176.300 0.047 0.000 0.986 128 D CA 1.366 55.447 54.000 0.134 0.000 0.847 128 D CB -0.565 40.412 40.800 0.294 0.000 0.942 128 D HN 0.469 nan 8.370 nan 0.000 0.467 129 S N -0.194 115.548 115.700 0.070 0.000 2.383 129 S HA -0.117 4.353 4.470 0.000 0.000 0.229 129 S C 2.318 176.917 174.600 -0.000 0.000 1.030 129 S CA 0.591 58.820 58.200 0.048 0.000 1.002 129 S CB -0.250 62.990 63.200 0.067 0.000 0.829 129 S HN 0.115 nan 8.310 nan 0.000 0.467 130 V N 1.672 121.573 119.914 -0.023 0.000 2.295 130 V HA -0.161 3.959 4.120 0.000 0.000 0.246 130 V C 2.364 178.398 176.094 -0.101 0.000 1.049 130 V CA 1.579 63.847 62.300 -0.054 0.000 1.024 130 V CB -0.876 30.910 31.823 -0.061 0.000 0.648 130 V HN 0.362 nan 8.190 nan 0.000 0.447 131 V N -0.084 119.721 119.914 -0.182 0.000 2.295 131 V HA -0.290 3.830 4.120 0.000 0.000 0.246 131 V C 2.531 178.539 176.094 -0.143 0.000 1.049 131 V CA 2.447 64.590 62.300 -0.261 0.000 1.024 131 V CB -0.839 30.634 31.823 -0.585 0.000 0.648 131 V HN 0.455 nan 8.190 nan 0.000 0.447 132 R N -0.191 120.254 120.500 -0.091 0.000 2.096 132 R HA -0.158 4.182 4.340 0.000 0.000 0.235 132 R C 2.364 178.640 176.300 -0.041 0.000 1.127 132 R CA 2.049 58.121 56.100 -0.047 0.000 0.968 132 R CB -0.404 29.887 30.300 -0.016 0.000 0.861 132 R HN 0.568 nan 8.270 nan 0.000 0.440 133 T N 1.273 115.805 114.554 -0.036 0.000 2.812 133 T HA -0.065 4.285 4.350 0.000 0.000 0.264 133 T C 0.813 175.494 174.700 -0.032 0.000 1.042 133 T CA 0.533 62.617 62.100 -0.027 0.000 1.140 133 T CB -0.187 68.671 68.868 -0.016 0.000 0.870 133 T HN 0.066 nan 8.240 nan 0.000 0.445 137 A N 1.075 123.882 122.820 -0.022 0.000 1.872 137 A HA 0.044 4.364 4.320 0.000 0.000 0.214 137 A C 1.764 179.339 177.584 -0.015 0.000 1.187 137 A CA 1.510 53.536 52.037 -0.017 0.000 0.614 137 A CB -0.730 18.261 19.000 -0.015 0.000 0.826 137 A HN 0.637 nan 8.150 nan 0.000 0.442 138 I N -3.650 116.911 120.570 -0.015 0.000 3.419 138 I HA 0.215 4.385 4.170 0.000 0.000 0.286 138 I C -0.306 175.805 176.117 -0.011 0.000 1.268 138 I CA 0.454 61.747 61.300 -0.011 0.000 1.414 138 I CB 0.471 38.466 38.000 -0.010 0.000 1.074 138 I HN -0.068 nan 8.210 nan 0.000 0.457 139 V N 3.757 123.662 119.914 -0.015 0.000 2.383 139 V HA 0.315 4.435 4.120 0.000 0.000 0.261 139 V C -1.715 174.365 176.094 -0.022 0.000 0.987 139 V CA -0.802 61.489 62.300 -0.016 0.000 0.853 139 V CB 0.823 32.636 31.823 -0.016 0.000 1.095 139 V HN 0.058 nan 8.190 nan 0.000 0.461 140 P HA -0.039 nan 4.420 nan 0.000 0.223 140 P C 0.383 177.667 177.300 -0.025 0.000 1.151 140 P CA 1.039 64.126 63.100 -0.021 0.000 0.787 140 P CB 0.487 32.177 31.700 -0.016 0.000 0.788 141 K N -0.283 120.102 120.400 -0.024 0.000 2.203 141 K HA 0.603 4.923 4.320 0.000 0.000 0.251 141 K C 0.373 176.953 176.600 -0.034 0.000 0.944 141 K CA -0.427 55.843 56.287 -0.028 0.000 0.829 141 K CB 2.112 34.600 32.500 -0.020 0.000 1.125 141 K HN 0.042 nan 8.250 nan 0.000 0.430 142 G N 1.207 109.980 108.800 -0.045 0.000 2.315 142 G HA2 0.047 4.007 3.960 0.000 0.000 0.296 142 G HA3 0.047 4.007 3.960 0.000 0.000 0.296 142 G C -1.609 173.230 174.900 -0.102 0.000 1.289 142 G CA -1.078 43.986 45.100 -0.059 0.000 0.996 142 G HN 0.449 nan 8.290 nan 0.000 0.487 143 I N 0.426 120.902 120.570 -0.155 0.000 2.533 143 I HA 0.498 4.668 4.170 0.000 0.000 0.290 143 I C -0.133 175.749 176.117 -0.391 0.000 1.056 143 I CA -0.751 60.366 61.300 -0.306 0.000 1.057 143 I CB 2.608 40.356 38.000 -0.419 0.000 1.240 143 I HN 0.473 nan 8.210 nan 0.000 0.423 144 T N 4.585 118.905 114.554 -0.390 0.000 2.795 144 T HA 0.527 4.877 4.350 0.000 0.000 0.282 144 T C -1.031 173.405 174.700 -0.440 0.000 0.980 144 T CA -0.302 61.613 62.100 -0.307 0.000 1.012 144 T CB 0.535 69.312 68.868 -0.151 0.000 0.936 144 T HN 0.152 nan 8.240 nan 0.000 0.457 145 Y N 1.166 121.445 120.300 -0.035 0.000 2.364 145 Y HA 0.453 5.003 4.550 0.000 0.000 0.340 145 Y C 0.729 176.582 175.900 -0.078 0.000 0.975 145 Y CA -1.003 57.065 58.100 -0.053 0.000 1.089 145 Y CB 1.698 40.126 38.460 -0.054 0.000 1.192 145 Y HN 0.487 nan 8.280 nan 0.000 0.454 146 T N 4.535 119.115 114.554 0.044 0.000 2.772 146 T HA 0.365 4.715 4.350 0.000 0.000 0.288 146 T C -0.583 173.963 174.700 -0.257 0.000 0.994 146 T CA -0.964 61.039 62.100 -0.161 0.000 0.951 146 T CB 0.076 68.789 68.868 -0.259 0.000 0.933 146 T HN 0.438 nan 8.240 nan 0.000 0.447 147 N N 3.179 121.727 118.700 -0.253 0.000 2.446 147 N HA 0.402 5.142 4.740 0.000 0.000 0.265 147 N C -1.190 174.306 175.510 -0.024 0.000 0.975 147 N CA -0.412 52.578 53.050 -0.099 0.000 0.928 147 N CB 1.319 39.761 38.487 -0.075 0.000 1.160 147 N HN 0.349 nan 8.380 nan 0.000 0.495 148 F N 0.874 121.158 119.950 0.556 0.000 2.425 148 F HA 0.626 5.153 4.527 0.000 0.000 0.331 148 F C 1.429 177.467 175.800 0.397 0.000 1.085 148 F CA 0.027 58.264 58.000 0.396 0.000 1.028 148 F CB 1.327 40.457 39.000 0.216 0.000 1.177 148 F HN 0.659 nan 8.300 nan 0.000 0.487 149 G N 2.520 111.720 108.800 0.668 0.000 2.660 149 G HA2 -0.118 3.842 3.960 0.000 0.000 0.215 149 G HA3 -0.118 3.842 3.960 0.000 0.000 0.215 149 G C -3.109 171.923 174.900 0.221 0.000 1.345 149 G CA -1.464 43.883 45.100 0.410 0.000 0.877 149 G HN 0.493 nan 8.290 nan 0.000 0.549 150 P HA 0.528 nan 4.420 nan 0.000 0.268 150 P C 0.586 177.800 177.300 -0.145 0.000 1.205 150 P CA 1.201 64.315 63.100 0.024 0.000 0.771 150 P CB 1.161 32.869 31.700 0.012 0.000 0.858 156 H N 1.256 120.296 119.070 -0.051 0.000 2.423 156 H HA 0.089 4.645 4.556 0.000 0.000 0.297 156 H C 2.737 178.095 175.328 0.049 0.000 1.075 156 H CA 2.132 58.145 56.048 -0.057 0.000 1.342 156 H CB 0.092 29.844 29.762 -0.016 0.000 1.395 156 H HN 0.355 nan 8.280 nan 0.000 0.530 157 T N -0.341 114.297 114.554 0.140 0.000 2.777 157 T HA -0.116 4.234 4.350 0.000 0.000 0.266 157 T C 2.291 176.994 174.700 0.004 0.000 1.040 157 T CA 1.224 63.381 62.100 0.094 0.000 1.141 157 T CB -0.385 68.529 68.868 0.077 0.000 0.868 157 T HN 0.095 nan 8.240 nan 0.000 0.444 158 V N 1.769 121.646 119.914 -0.062 0.000 2.343 158 V HA -0.173 3.947 4.120 0.000 0.000 0.247 158 V C 2.882 178.878 176.094 -0.163 0.000 1.051 158 V CA 1.682 63.919 62.300 -0.106 0.000 1.036 158 V CB -1.184 30.566 31.823 -0.121 0.000 0.654 158 V HN 0.525 nan 8.190 nan 0.000 0.451 159 A N -0.214 122.423 122.820 -0.305 0.000 1.902 159 A HA -0.165 4.155 4.320 0.000 0.000 0.217 159 A C 2.377 179.910 177.584 -0.084 0.000 1.181 159 A CA 2.135 53.964 52.037 -0.348 0.000 0.623 159 A CB -0.649 17.876 19.000 -0.792 0.000 0.818 159 A HN 0.357 nan 8.150 nan 0.000 0.443 160 V N 0.190 120.111 119.914 0.011 0.000 2.358 160 V HA -0.252 3.868 4.120 0.000 0.000 0.246 160 V C 2.346 178.411 176.094 -0.050 0.000 1.047 160 V CA 2.226 64.515 62.300 -0.018 0.000 1.035 160 V CB -0.689 31.123 31.823 -0.018 0.000 0.658 160 V HN 0.536 nan 8.190 nan 0.000 0.452 161 K N 0.546 120.920 120.400 -0.043 0.000 2.209 161 K HA -0.095 4.225 4.320 0.000 0.000 0.204 161 K C 2.099 178.665 176.600 -0.057 0.000 1.048 161 K CA 1.355 57.614 56.287 -0.047 0.000 0.940 161 K CB -0.334 32.144 32.500 -0.037 0.000 0.729 161 K HN 0.490 nan 8.250 nan 0.000 0.451 162 A N 1.181 123.964 122.820 -0.062 0.000 2.168 162 A HA -0.007 4.314 4.320 0.000 0.000 0.215 162 A C 0.844 178.397 177.584 -0.052 0.000 1.152 162 A CA 0.377 52.381 52.037 -0.055 0.000 0.716 162 A CB -0.152 18.812 19.000 -0.060 0.000 0.794 162 A HN 0.045 nan 8.150 nan 0.000 0.465 163 I N 1.607 122.140 120.570 -0.062 0.000 2.529 163 I HA 0.088 4.258 4.170 0.000 0.000 0.284 163 I C -0.555 175.505 176.117 -0.095 0.000 1.082 163 I CA -0.669 60.592 61.300 -0.066 0.000 1.406 163 I CB 0.219 38.174 38.000 -0.076 0.000 1.405 163 I HN 0.119 nan 8.210 nan 0.000 0.548 164 D N 4.577 124.926 120.400 -0.084 0.000 2.488 164 D HA 0.303 4.943 4.640 0.000 0.000 0.238 164 D C 1.209 177.319 176.300 -0.317 0.000 1.138 164 D CA 1.151 55.072 54.000 -0.131 0.000 0.873 164 D CB 0.689 41.474 40.800 -0.026 0.000 1.183 164 D HN 0.863 nan 8.370 nan 0.000 0.458 165 G N 0.901 109.328 108.800 -0.622 0.000 2.195 165 G HA2 -0.248 3.712 3.960 0.000 0.000 0.246 165 G HA3 -0.248 3.712 3.960 0.000 0.000 0.246 165 G C 0.250 174.902 174.900 -0.413 0.000 0.984 165 G CA 0.067 44.522 45.100 -1.075 0.000 0.633 165 G HN 0.519 nan 8.290 nan 0.000 0.525 166 V N 1.528 121.295 119.914 -0.245 0.000 2.432 166 V HA 0.406 4.526 4.120 0.000 0.000 0.271 166 V C 1.483 177.518 176.094 -0.099 0.000 1.046 166 V CA 0.806 63.025 62.300 -0.135 0.000 0.945 166 V CB 1.490 33.252 31.823 -0.103 0.000 0.992 166 V HN 0.406 nan 8.190 nan 0.000 0.471 167 K N 3.749 124.109 120.400 -0.066 0.000 2.166 167 K HA 0.412 4.732 4.320 0.000 0.000 0.201 167 K C 0.554 177.139 176.600 -0.024 0.000 1.052 167 K CA 1.021 57.286 56.287 -0.038 0.000 0.969 167 K CB 0.374 32.862 32.500 -0.020 0.000 0.761 167 K HN 0.810 nan 8.250 nan 0.000 0.459 168 A N -0.158 122.652 122.820 -0.018 0.000 2.604 168 A HA 0.740 5.060 4.320 0.000 0.000 0.295 168 A C -1.759 175.828 177.584 0.005 0.000 1.067 168 A CA -0.485 51.549 52.037 -0.004 0.000 0.683 168 A CB 1.781 20.784 19.000 0.004 0.000 1.281 168 A HN 0.198 nan 8.150 nan 0.000 0.407 169 A N 0.030 122.860 122.820 0.017 0.000 2.594 169 A HA 0.812 5.132 4.320 0.000 0.000 0.295 169 A C -1.953 175.670 177.584 0.065 0.000 1.071 169 A CA -0.358 51.701 52.037 0.037 0.000 0.685 169 A CB 1.534 20.543 19.000 0.014 0.000 1.285 169 A HN 2.257 nan 8.150 nan 0.000 0.405 170 L N 0.897 122.188 121.223 0.115 0.000 2.476 170 L HA 0.802 5.142 4.340 0.000 0.000 0.269 170 L C -0.308 176.681 176.870 0.199 0.000 0.965 170 L CA 0.161 55.086 54.840 0.142 0.000 0.845 170 L CB 1.779 43.919 42.059 0.136 0.000 1.259 170 L HN 0.853 nan 8.230 nan 0.000 0.403 174 I N 4.615 125.300 120.570 0.191 0.000 2.436 174 I HA 0.437 4.607 4.170 0.000 0.000 0.289 174 I C -2.446 173.801 176.117 0.216 0.000 1.010 174 I CA -2.918 58.485 61.300 0.172 0.000 1.098 174 I CB 1.995 40.062 38.000 0.111 0.000 1.266 174 I HN 0.296 nan 8.210 nan 0.000 0.434 175 P HA 0.309 nan 4.420 nan 0.000 0.287 175 P C 0.016 177.281 177.300 -0.059 0.000 1.281 175 P CA -0.243 62.876 63.100 0.031 0.000 0.781 175 P CB 1.351 33.090 31.700 0.065 0.000 0.903 176 L N 2.223 123.353 121.223 -0.155 0.000 2.910 176 L HA 0.386 4.726 4.340 0.000 0.000 0.252 176 L C 1.072 177.847 176.870 -0.159 0.000 1.195 176 L CA -0.086 54.684 54.840 -0.117 0.000 1.003 176 L CB -0.389 41.620 42.059 -0.083 0.000 1.328 176 L HN 0.665 nan 8.230 nan 0.000 0.540 177 G N 0.509 109.186 108.800 -0.204 0.000 2.730 177 G HA2 -0.211 3.749 3.960 0.000 0.000 0.686 177 G HA3 -0.211 3.749 3.960 0.000 0.000 0.686 177 G C 0.436 175.136 174.900 -0.333 0.000 1.343 177 G CA -0.161 44.805 45.100 -0.223 0.000 0.826 177 G HN 0.511 nan 8.290 nan 0.000 0.582 178 T N -2.870 111.391 114.554 -0.489 0.000 3.799 178 T HA 0.215 4.565 4.350 0.000 0.000 0.358 178 T C 2.366 176.771 174.700 -0.491 0.000 0.759 178 T CA 1.783 63.269 62.100 -1.023 0.000 1.869 178 T CB -1.710 66.459 68.868 -1.167 0.000 1.837 178 T HN 3.080 nan 8.240 nan 0.000 0.762 179 G N -1.768 106.898 108.800 -0.223 0.000 2.155 179 G HA2 -0.139 3.821 3.960 0.000 0.000 0.257 179 G HA3 -0.139 3.821 3.960 0.000 0.000 0.257 179 G C 0.113 174.941 174.900 -0.121 0.000 0.983 179 G CA -0.009 45.064 45.100 -0.046 0.000 0.676 179 G HN 1.631 nan 8.290 nan 0.000 0.528 180 V N 0.681 120.424 119.914 -0.286 0.000 2.481 180 V HA 0.684 4.804 4.120 0.000 0.000 0.286 180 V C 0.215 176.072 176.094 -0.394 0.000 1.042 180 V CA -0.641 61.545 62.300 -0.190 0.000 0.928 180 V CB 1.500 33.248 31.823 -0.126 0.000 0.986 180 V HN 0.410 nan 8.190 nan 0.000 0.462 181 H N 2.508 121.604 119.070 0.043 0.000 2.690 181 H HA 0.628 5.184 4.556 0.000 0.000 0.368 181 H C -0.196 175.167 175.328 0.059 0.000 1.150 181 H CA -0.707 55.375 56.048 0.056 0.000 1.174 181 H CB 1.499 31.301 29.762 0.068 0.000 1.684 181 H HN 0.571 nan 8.280 nan 0.000 0.538 182 R N 2.318 122.926 120.500 0.180 0.000 2.474 182 R HA 0.451 4.791 4.340 0.000 0.000 0.295 182 R C -0.540 175.861 176.300 0.169 0.000 0.980 182 R CA -0.793 55.407 56.100 0.166 0.000 0.934 182 R CB 0.642 31.031 30.300 0.148 0.000 1.101 182 R HN 0.630 nan 8.270 nan 0.000 0.469 186 Y N 3.703 124.000 120.300 -0.005 0.000 2.335 186 Y HA 0.790 5.340 4.550 0.000 0.000 0.338 186 Y C 0.168 176.056 175.900 -0.019 0.000 0.977 186 Y CA -1.003 57.092 58.100 -0.009 0.000 1.114 186 Y CB 2.212 40.670 38.460 -0.002 0.000 1.182 186 Y HN 0.583 nan 8.280 nan 0.000 0.463 187 V N -0.500 119.462 119.914 0.080 0.000 2.876 187 V HA 0.665 4.785 4.120 0.000 0.000 0.312 187 V C -0.791 175.321 176.094 0.031 0.000 1.085 187 V CA -1.226 61.091 62.300 0.029 0.000 0.945 187 V CB 2.129 33.935 31.823 -0.028 0.000 1.017 187 V HN 0.728 nan 8.190 nan 0.000 0.428 188 E N 2.944 123.153 120.200 0.016 0.000 2.204 188 E HA 0.676 5.026 4.350 0.000 0.000 0.276 188 E C -1.161 175.434 176.600 -0.008 0.000 0.974 188 E CA -0.719 55.687 56.400 0.010 0.000 0.815 188 E CB 2.370 32.076 29.700 0.009 0.000 1.119 188 E HN 0.631 nan 8.360 nan 0.000 0.393 189 L N 2.877 124.099 121.223 -0.000 0.000 2.344 189 L HA 0.429 4.769 4.340 0.000 0.000 0.272 189 L C -0.110 176.766 176.870 0.011 0.000 1.035 189 L CA -0.913 53.924 54.840 -0.005 0.000 0.807 189 L CB 0.777 42.849 42.059 0.022 0.000 1.237 189 L HN 0.347 nan 8.230 nan 0.000 0.442 190 L N 2.321 123.545 121.223 0.000 0.000 2.436 190 L HA 0.259 4.599 4.340 0.000 0.000 0.265 190 L C -1.993 174.970 176.870 0.155 0.000 1.168 190 L CA -1.693 53.183 54.840 0.060 0.000 0.815 190 L CB 0.295 42.370 42.059 0.028 0.000 1.109 190 L HN 0.299 nan 8.230 nan 0.000 0.462 191 P HA 0.021 nan 4.420 nan 0.000 0.264 191 P C 0.590 177.939 177.300 0.082 0.000 1.183 191 P CA 0.718 63.867 63.100 0.081 0.000 0.763 191 P CB 0.554 32.283 31.700 0.048 0.000 0.807 192 G N 1.105 109.912 108.800 0.012 0.000 2.159 192 G HA2 -0.218 3.742 3.960 0.000 0.000 0.256 192 G HA3 -0.218 3.742 3.960 0.000 0.000 0.256 192 G C -0.166 174.590 174.900 -0.240 0.000 0.977 192 G CA -0.126 44.913 45.100 -0.102 0.000 0.652 192 G HN 0.678 nan 8.290 nan 0.000 0.531 193 H N 0.255 119.320 119.070 -0.008 0.000 2.495 193 H HA 0.584 5.140 4.556 0.000 0.000 0.348 193 H C 0.304 175.625 175.328 -0.011 0.000 1.113 193 H CA -0.141 55.901 56.048 -0.011 0.000 1.195 193 H CB 1.236 30.991 29.762 -0.013 0.000 1.521 193 H HN 0.448 nan 8.280 nan 0.000 0.509 194 N N 1.919 120.674 118.700 0.091 0.000 2.472 194 N HA 0.082 4.822 4.740 0.000 0.000 0.289 194 N C 0.444 175.979 175.510 0.041 0.000 1.156 194 N CA -0.867 52.212 53.050 0.048 0.000 0.940 194 N CB 1.074 39.571 38.487 0.017 0.000 1.200 194 N HN 0.476 nan 8.380 nan 0.000 0.511 195 L N 0.078 121.313 121.223 0.019 0.000 2.083 195 L HA -0.014 4.326 4.340 0.000 0.000 0.209 195 L C 2.042 178.907 176.870 -0.009 0.000 1.083 195 L CA 1.744 56.584 54.840 0.001 0.000 0.752 195 L CB -0.911 41.145 42.059 -0.005 0.000 0.899 195 L HN 0.895 nan 8.230 nan 0.000 0.433 196 E N -0.370 119.828 120.200 -0.004 0.000 2.049 196 E HA -0.285 4.065 4.350 0.000 0.000 0.198 196 E C 1.966 178.560 176.600 -0.011 0.000 1.007 196 E CA 1.955 58.349 56.400 -0.010 0.000 0.809 196 E CB -0.113 29.584 29.700 -0.006 0.000 0.749 196 E HN 0.673 nan 8.360 nan 0.000 0.450 197 E N -0.274 119.928 120.200 0.003 0.000 2.072 197 E HA -0.145 4.205 4.350 0.000 0.000 0.191 197 E C 2.237 178.837 176.600 -0.001 0.000 0.985 197 E CA 1.197 57.603 56.400 0.009 0.000 0.801 197 E CB 0.121 29.840 29.700 0.032 0.000 0.750 197 E HN 0.152 nan 8.360 nan 0.000 0.452 198 V N 0.973 120.885 119.914 -0.002 0.000 2.343 198 V HA -0.259 3.861 4.120 0.000 0.000 0.247 198 V C 2.448 178.500 176.094 -0.070 0.000 1.051 198 V CA 1.915 64.194 62.300 -0.036 0.000 1.036 198 V CB -0.451 31.345 31.823 -0.044 0.000 0.654 198 V HN 0.270 nan 8.190 nan 0.000 0.451 199 S N 0.095 115.754 115.700 -0.068 0.000 2.368 199 S HA -0.190 4.280 4.470 0.000 0.000 0.225 199 S C 2.148 176.693 174.600 -0.092 0.000 1.030 199 S CA 1.685 59.828 58.200 -0.096 0.000 0.999 199 S CB -0.354 62.799 63.200 -0.078 0.000 0.844 199 S HN 0.602 nan 8.310 nan 0.000 0.459 200 A N 1.347 124.131 122.820 -0.060 0.000 1.933 200 A HA 0.175 4.495 4.320 0.000 0.000 0.218 200 A C 2.478 180.034 177.584 -0.048 0.000 1.175 200 A CA 1.932 53.940 52.037 -0.048 0.000 0.628 200 A CB -1.385 17.597 19.000 -0.029 0.000 0.814 200 A HN 0.806 nan 8.150 nan 0.000 0.444 201 A N -0.123 122.669 122.820 -0.047 0.000 1.898 201 A HA -0.051 4.269 4.320 0.000 0.000 0.216 201 A C 2.119 179.669 177.584 -0.057 0.000 1.181 201 A CA 1.448 53.462 52.037 -0.038 0.000 0.620 201 A CB -0.575 18.405 19.000 -0.032 0.000 0.819 201 A HN 0.494 nan 8.150 nan 0.000 0.442 202 I N -0.346 120.150 120.570 -0.123 0.000 2.142 202 I HA -0.290 3.880 4.170 0.000 0.000 0.240 202 I C 2.417 178.419 176.117 -0.192 0.000 1.078 202 I CA 1.711 62.867 61.300 -0.240 0.000 1.343 202 I CB -0.271 37.491 38.000 -0.396 0.000 1.046 202 I HN 0.278 nan 8.210 nan 0.000 0.405 203 K N 0.725 121.041 120.400 -0.140 0.000 2.211 203 K HA -0.076 4.244 4.320 0.000 0.000 0.203 203 K C 2.059 178.672 176.600 0.022 0.000 1.050 203 K CA 1.348 57.605 56.287 -0.050 0.000 0.945 203 K CB -0.174 32.283 32.500 -0.070 0.000 0.732 203 K HN 0.323 nan 8.250 nan 0.000 0.451 204 A N 1.435 124.259 122.820 0.005 0.000 2.123 204 A HA -0.067 4.253 4.320 0.000 0.000 0.214 204 A C 0.480 178.091 177.584 0.045 0.000 1.152 204 A CA 0.165 52.209 52.037 0.012 0.000 0.728 204 A CB -0.253 18.746 19.000 -0.001 0.000 0.814 204 A HN 0.277 nan 8.150 nan 0.000 0.464 205 D N -0.162 120.302 120.400 0.107 0.000 2.472 205 D HA 0.020 4.660 4.640 0.000 0.000 0.237 205 D C 1.091 177.492 176.300 0.169 0.000 1.141 205 D CA 0.155 54.259 54.000 0.173 0.000 0.875 205 D CB 0.591 41.569 40.800 0.297 0.000 1.192 205 D HN 0.217 nan 8.370 nan 0.000 0.450 206 E N 2.204 122.477 120.200 0.122 0.000 2.209 206 E HA -0.223 4.127 4.350 0.000 0.000 0.196 206 E C 1.363 177.957 176.600 -0.010 0.000 0.993 206 E CA 0.986 57.403 56.400 0.029 0.000 0.819 206 E CB -0.172 29.542 29.700 0.023 0.000 0.745 206 E HN 0.679 nan 8.360 nan 0.000 0.477 207 Y N -1.158 119.092 120.300 -0.084 0.000 2.509 207 Y HA -0.111 4.439 4.550 0.000 0.000 0.293 207 Y C 1.523 177.149 175.900 -0.458 0.000 1.133 207 Y CA 0.918 58.800 58.100 -0.363 0.000 1.283 207 Y CB 0.051 38.147 38.460 -0.607 0.000 1.001 207 Y HN 0.008 nan 8.280 nan 0.000 0.555 208 F N -4.316 115.736 119.950 0.171 0.000 2.778 208 F HA 0.115 4.642 4.527 0.000 0.000 0.314 208 F C 1.832 177.636 175.800 0.007 0.000 1.073 208 F CA 0.002 58.080 58.000 0.130 0.000 1.218 208 F CB -0.407 38.657 39.000 0.106 0.000 1.037 208 F HN -0.326 nan 8.300 nan 0.000 0.594 209 V N 0.597 120.527 119.914 0.026 0.000 2.720 209 V HA -0.242 3.878 4.120 0.000 0.000 0.256 209 V C 1.949 177.911 176.094 -0.220 0.000 1.082 209 V CA 2.039 64.254 62.300 -0.142 0.000 1.101 209 V CB -0.518 31.145 31.823 -0.267 0.000 0.693 209 V HN 0.380 nan 8.190 nan 0.000 0.479 210 H N -0.746 118.365 119.070 0.070 0.000 2.553 210 H HA 0.282 4.838 4.556 0.000 0.000 0.265 210 H C -0.078 175.286 175.328 0.060 0.000 0.964 210 H CA 0.209 56.286 56.048 0.049 0.000 1.156 210 H CB 0.233 30.012 29.762 0.028 0.000 1.411 210 H HN 0.503 nan 8.280 nan 0.000 0.558 211 D N 0.883 121.376 120.400 0.155 0.000 2.457 211 D HA 0.063 4.703 4.640 0.000 0.000 0.240 211 D C 0.162 176.526 176.300 0.107 0.000 1.041 211 D CA -0.572 53.512 54.000 0.140 0.000 0.861 211 D CB 2.144 43.039 40.800 0.158 0.000 1.394 211 D HN 0.142 nan 8.370 nan 0.000 0.473 212 E N 0.745 120.994 120.200 0.082 0.000 2.493 212 E HA 0.079 4.429 4.350 0.000 0.000 0.255 212 E C -0.898 175.732 176.600 0.050 0.000 0.999 212 E CA 0.562 56.983 56.400 0.035 0.000 0.934 212 E CB 0.347 30.085 29.700 0.064 0.000 0.940 212 E HN 0.184 nan 8.360 nan 0.000 0.473 213 T N 5.433 119.942 114.554 -0.075 0.000 2.881 213 T HA 0.317 4.667 4.350 0.000 0.000 0.290 213 T C -1.083 173.450 174.700 -0.279 0.000 1.000 213 T CA -0.722 61.360 62.100 -0.030 0.000 0.978 213 T CB 0.916 69.821 68.868 0.062 0.000 0.997 213 T HN 0.403 nan 8.240 nan 0.000 0.443 214 H N 1.146 120.181 119.070 -0.059 0.000 2.538 214 H HA 0.601 5.157 4.556 0.000 0.000 0.353 214 H C -0.977 174.237 175.328 -0.191 0.000 1.109 214 H CA -0.615 55.368 56.048 -0.107 0.000 1.192 214 H CB 2.083 31.787 29.762 -0.098 0.000 1.555 214 H HN 0.261 nan 8.280 nan 0.000 0.518 215 V N 5.093 124.956 119.914 -0.085 0.000 2.487 215 V HA 0.318 4.438 4.120 0.000 0.000 0.298 215 V C -0.188 175.827 176.094 -0.131 0.000 1.028 215 V CA -0.583 61.620 62.300 -0.162 0.000 0.860 215 V CB 1.518 33.245 31.823 -0.159 0.000 0.991 215 V HN 0.501 nan 8.190 nan 0.000 0.427 216 I N 3.707 124.166 120.570 -0.185 0.000 2.466 216 I HA 0.413 4.583 4.170 0.000 0.000 0.289 216 I C -0.096 176.013 176.117 -0.013 0.000 1.026 216 I CA -0.244 60.999 61.300 -0.094 0.000 1.078 216 I CB 1.950 39.881 38.000 -0.115 0.000 1.249 216 I HN 0.619 nan 8.210 nan 0.000 0.429 217 Q N 5.532 125.342 119.800 0.016 0.000 2.286 217 Q HA 0.652 4.992 4.340 0.000 0.000 0.257 217 Q C -0.924 175.116 176.000 0.067 0.000 0.941 217 Q CA -0.526 55.297 55.803 0.034 0.000 0.912 217 Q CB 1.384 30.133 28.738 0.018 0.000 1.192 217 Q HN 0.647 nan 8.270 nan 0.000 0.410 218 V N 0.502 120.460 119.914 0.073 0.000 3.102 218 V HA 0.392 4.512 4.120 0.000 0.000 0.312 218 V C -0.047 176.070 176.094 0.038 0.000 1.135 218 V CA -0.711 61.630 62.300 0.068 0.000 1.022 218 V CB 2.012 33.890 31.823 0.091 0.000 1.056 218 V HN 0.801 nan 8.190 nan 0.000 0.436 219 D N 0.558 120.973 120.400 0.025 0.000 2.103 219 D HA 0.040 4.680 4.640 0.000 0.000 0.199 219 D C 0.580 176.887 176.300 0.011 0.000 0.978 219 D CA 1.908 55.917 54.000 0.015 0.000 0.829 219 D CB 0.484 41.289 40.800 0.008 0.000 0.981 219 D HN 0.852 nan 8.370 nan 0.000 0.464 220 E N 0.089 120.293 120.200 0.007 0.000 2.432 220 E HA 0.175 4.525 4.350 0.000 0.000 0.272 220 E C 0.357 176.953 176.600 -0.006 0.000 0.937 220 E CA -0.214 56.186 56.400 0.001 0.000 0.812 220 E CB 1.620 31.317 29.700 -0.005 0.000 1.377 220 E HN -0.310 nan 8.360 nan 0.000 0.399 221 V N 3.791 123.707 119.914 0.005 0.000 2.392 221 V HA -0.233 3.887 4.120 0.000 0.000 0.249 221 V C 1.372 177.456 176.094 -0.016 0.000 1.059 221 V CA 2.034 64.336 62.300 0.003 0.000 1.051 221 V CB -0.225 31.613 31.823 0.026 0.000 0.658 221 V HN 0.672 nan 8.190 nan 0.000 0.455 222 D N 0.369 120.762 120.400 -0.011 0.000 2.218 222 D HA -0.084 4.556 4.640 0.000 0.000 0.204 222 D C 2.068 178.353 176.300 -0.024 0.000 0.976 222 D CA 1.381 55.374 54.000 -0.013 0.000 0.853 222 D CB -0.191 40.605 40.800 -0.006 0.000 0.939 222 D HN 0.477 nan 8.370 nan 0.000 0.481 223 A N -0.155 122.646 122.820 -0.032 0.000 2.209 223 A HA 0.019 4.339 4.320 0.000 0.000 0.212 223 A C 1.933 179.478 177.584 -0.065 0.000 1.158 223 A CA 0.469 52.482 52.037 -0.040 0.000 0.742 223 A CB -0.292 18.686 19.000 -0.037 0.000 0.790 223 A HN 0.242 nan 8.150 nan 0.000 0.472 224 L N -0.754 120.418 121.223 -0.086 0.000 2.638 224 L HA 0.320 4.660 4.340 0.000 0.000 0.232 224 L C 0.108 176.915 176.870 -0.105 0.000 1.099 224 L CA -0.176 54.580 54.840 -0.140 0.000 0.883 224 L CB -0.026 41.884 42.059 -0.249 0.000 1.136 224 L HN 0.198 nan 8.230 nan 0.000 0.492 225 I N 1.027 121.562 120.570 -0.058 0.000 2.496 225 I HA 0.105 4.275 4.170 0.000 0.000 0.285 225 I C -0.361 175.743 176.117 -0.022 0.000 1.080 225 I CA 0.353 61.634 61.300 -0.031 0.000 1.404 225 I CB 0.924 38.919 38.000 -0.008 0.000 1.403 225 I HN 0.092 nan 8.210 nan 0.000 0.539 229 H N -0.478 118.567 119.070 -0.041 0.000 2.905 229 H HA 0.846 5.402 4.556 0.000 0.000 0.280 229 H C -0.011 175.268 175.328 -0.082 0.000 1.445 229 H CA 0.441 56.504 56.048 0.024 0.000 1.165 229 H CB 1.856 31.720 29.762 0.169 0.000 1.857 229 H HN 1.564 nan 8.280 nan 0.000 0.567 230 G N -0.331 108.687 108.800 0.363 0.000 2.441 230 G HA2 0.473 4.433 3.960 0.000 0.000 0.294 230 G HA3 0.473 4.433 3.960 0.000 0.000 0.294 230 G C -1.896 173.178 174.900 0.291 0.000 1.393 230 G CA 0.234 45.386 45.100 0.086 0.000 0.796 230 G HN 0.556 nan 8.290 nan 0.000 0.494 231 V N -0.586 119.417 119.914 0.149 0.000 3.087 231 V HA 0.947 5.067 4.120 0.000 0.000 0.306 231 V C -0.544 175.570 176.094 0.033 0.000 1.187 231 V CA -0.689 61.723 62.300 0.187 0.000 0.999 231 V CB 2.177 34.195 31.823 0.325 0.000 1.049 231 V HN 1.237 nan 8.190 nan 0.000 0.431 235 R N 2.865 123.381 120.500 0.026 0.000 2.575 235 R HA 0.727 5.067 4.340 0.000 0.000 0.293 235 R C -1.196 175.106 176.300 0.002 0.000 0.983 235 R CA -0.792 55.298 56.100 -0.016 0.000 0.887 235 R CB 2.082 32.362 30.300 -0.034 0.000 1.184 235 R HN 0.769 nan 8.270 nan 0.000 0.445 236 K N 2.725 123.122 120.400 -0.006 0.000 2.397 236 K HA 0.670 4.990 4.320 0.000 0.000 0.253 236 K C -1.160 175.433 176.600 -0.012 0.000 0.932 236 K CA -0.557 55.733 56.287 0.006 0.000 0.795 236 K CB 1.981 34.498 32.500 0.028 0.000 1.159 236 K HN 0.805 nan 8.250 nan 0.000 0.424 237 G N 1.145 109.939 108.800 -0.009 0.000 2.435 237 G HA2 0.299 4.259 3.960 0.000 0.000 0.296 237 G HA3 0.299 4.259 3.960 0.000 0.000 0.296 237 G C -1.738 173.157 174.900 -0.009 0.000 1.240 237 G CA -0.606 44.486 45.100 -0.014 0.000 0.872 237 G HN 0.363 nan 8.290 nan 0.000 0.480 238 V N 1.015 120.921 119.914 -0.012 0.000 2.398 238 V HA 0.630 4.750 4.120 0.000 0.000 0.286 238 V C -0.025 176.064 176.094 -0.009 0.000 1.026 238 V CA -0.572 61.723 62.300 -0.008 0.000 0.868 238 V CB 1.325 33.143 31.823 -0.009 0.000 0.982 238 V HN 0.621 nan 8.190 nan 0.000 0.443 239 S N 3.649 119.346 115.700 -0.006 0.000 2.429 239 S HA 0.690 5.160 4.470 0.000 0.000 0.302 239 S C 0.883 175.481 174.600 -0.004 0.000 1.115 239 S CA 0.331 58.528 58.200 -0.005 0.000 1.095 239 S CB 1.193 64.391 63.200 -0.003 0.000 0.987 239 S HN 1.473 nan 8.310 nan 0.000 0.474 240 G N 3.496 112.294 108.800 -0.005 0.000 2.601 240 G HA2 -0.347 3.613 3.960 0.000 0.000 0.306 240 G HA3 -0.347 3.613 3.960 0.000 0.000 0.306 240 G C 0.915 175.812 174.900 -0.004 0.000 1.172 240 G CA 0.694 45.792 45.100 -0.004 0.000 0.966 240 G HN 1.397 nan 8.290 nan 0.000 0.542 241 S N -0.826 114.872 115.700 -0.003 0.000 2.559 241 S HA 0.473 4.943 4.470 0.000 0.000 0.226 241 S C 0.568 175.167 174.600 -0.002 0.000 1.000 241 S CA 1.103 59.301 58.200 -0.003 0.000 0.948 241 S CB 0.590 63.788 63.200 -0.002 0.000 0.870 241 S HN 0.937 nan 8.310 nan 0.000 0.497 242 T N 4.164 118.717 114.554 -0.002 0.000 2.749 242 T HA 0.349 4.699 4.350 0.000 0.000 0.295 242 T C -0.090 174.609 174.700 -0.001 0.000 0.936 242 T CA -0.460 61.640 62.100 -0.001 0.000 1.060 242 T CB 0.846 69.715 68.868 0.000 0.000 0.904 242 T HN 0.299 nan 8.240 nan 0.000 0.500 243 Q N 2.218 122.018 119.800 -0.000 0.000 2.318 243 Q HA 0.248 4.588 4.340 0.000 0.000 0.222 243 Q C 0.709 176.710 176.000 0.002 0.000 1.003 243 Q CA -0.515 55.288 55.803 0.000 0.000 0.936 243 Q CB 0.185 28.924 28.738 0.001 0.000 1.204 243 Q HN 0.772 nan 8.270 nan 0.000 0.524 244 N N 0.144 118.846 118.700 0.003 0.000 2.780 244 N HA -0.157 4.583 4.740 0.000 0.000 0.248 244 N C -1.161 174.353 175.510 0.006 0.000 1.102 244 N CA 0.463 53.516 53.050 0.006 0.000 0.697 244 N CB -0.279 38.212 38.487 0.006 0.000 1.028 244 N HN 0.394 nan 8.380 nan 0.000 0.554 245 Q N 0.584 120.387 119.800 0.004 0.000 2.286 245 Q HA 0.393 4.733 4.340 0.000 0.000 0.257 245 Q C 0.464 176.468 176.000 0.008 0.000 0.941 245 Q CA 0.214 56.020 55.803 0.005 0.000 0.912 245 Q CB 1.261 30.000 28.738 0.002 0.000 1.192 245 Q HN 0.379 nan 8.270 nan 0.000 0.410 249 F N 1.475 121.429 119.950 0.005 0.000 2.573 249 F HA 0.710 5.237 4.527 0.000 0.000 0.316 249 F C -1.544 174.260 175.800 0.007 0.000 1.148 249 F CA -0.215 57.789 58.000 0.007 0.000 0.940 249 F CB 1.413 40.421 39.000 0.013 0.000 1.214 249 F HN 0.766 nan 8.300 nan 0.000 0.448 253 I N -0.939 119.509 120.570 -0.203 0.000 3.095 253 I HA 0.527 4.697 4.170 0.000 0.000 0.310 253 I C -0.619 175.383 176.117 -0.192 0.000 1.196 253 I CA -1.011 60.147 61.300 -0.237 0.000 0.985 253 I CB 1.358 39.128 38.000 -0.384 0.000 1.250 253 I HN 0.172 nan 8.210 nan 0.000 0.446 254 N N 2.783 121.379 118.700 -0.174 0.000 2.411 254 N HA 0.072 4.812 4.740 0.000 0.000 0.259 254 N C 0.442 175.822 175.510 -0.217 0.000 1.103 254 N CA 0.291 53.246 53.050 -0.158 0.000 0.954 254 N CB 0.600 39.001 38.487 -0.143 0.000 1.085 254 N HN 0.864 nan 8.380 nan 0.000 0.485 255 N N 6.502 125.144 118.700 -0.096 0.000 2.006 255 N HA -0.059 4.681 4.740 0.000 0.000 0.196 255 N C -1.182 174.358 175.510 0.050 0.000 1.057 255 N CA 1.621 54.729 53.050 0.097 0.000 0.853 255 N CB -0.861 37.833 38.487 0.345 0.000 1.051 255 N HN 0.458 nan 8.380 nan 0.000 0.423 256 P HA -0.030 nan 4.420 nan 0.000 0.220 256 P C 0.985 177.965 177.300 -0.534 0.000 1.148 256 P CA 1.599 64.531 63.100 -0.280 0.000 0.803 256 P CB -0.210 31.323 31.700 -0.278 0.000 0.782 257 A N 0.207 122.496 122.820 -0.884 0.000 1.877 257 A HA -0.177 4.143 4.320 0.000 0.000 0.216 257 A C 2.238 179.723 177.584 -0.164 0.000 1.186 257 A CA 1.630 53.351 52.037 -0.527 0.000 0.620 257 A CB -1.628 17.165 19.000 -0.344 0.000 0.822 257 A HN 0.184 nan 8.150 nan 0.000 0.443 258 L N -0.300 120.831 121.223 -0.154 0.000 2.027 258 L HA -0.086 4.254 4.340 0.000 0.000 0.206 258 L C 2.483 179.391 176.870 0.063 0.000 1.074 258 L CA 2.810 57.609 54.840 -0.067 0.000 0.745 258 L CB -1.185 40.747 42.059 -0.212 0.000 0.898 258 L HN 0.378 nan 8.230 nan 0.000 0.433 259 T N -0.364 114.281 114.554 0.153 0.000 2.665 259 T HA -0.166 4.184 4.350 0.000 0.000 0.268 259 T C 1.725 176.462 174.700 0.062 0.000 1.035 259 T CA 1.398 63.584 62.100 0.144 0.000 1.151 259 T CB -1.048 67.886 68.868 0.111 0.000 0.862 259 T HN 0.603 nan 8.240 nan 0.000 0.438 260 G N 0.748 109.573 108.800 0.042 0.000 2.440 260 G HA2 -0.298 3.662 3.960 0.000 0.000 0.218 260 G HA3 -0.298 3.662 3.960 0.000 0.000 0.218 260 G C 1.555 176.464 174.900 0.016 0.000 1.154 260 G CA 1.295 46.423 45.100 0.047 0.000 0.767 260 G HN 0.458 nan 8.290 nan 0.000 0.552 261 Q N 0.181 119.992 119.800 0.018 0.000 2.079 261 Q HA -0.011 4.329 4.340 0.000 0.000 0.200 261 Q C 2.590 178.590 176.000 -0.000 0.000 0.974 261 Q CA 1.454 57.257 55.803 -0.000 0.000 0.840 261 Q CB -0.434 28.306 28.738 0.004 0.000 0.898 261 Q HN 0.272 nan 8.270 nan 0.000 0.430 262 V N 0.590 120.521 119.914 0.027 0.000 2.490 262 V HA -0.228 3.892 4.120 0.000 0.000 0.250 262 V C 2.250 178.354 176.094 0.018 0.000 1.061 262 V CA 1.450 63.771 62.300 0.034 0.000 1.064 262 V CB -0.574 31.293 31.823 0.073 0.000 0.670 262 V HN 0.356 nan 8.190 nan 0.000 0.461 263 L N -0.608 120.620 121.223 0.008 0.000 2.083 263 L HA -0.139 4.201 4.340 0.000 0.000 0.209 263 L C 2.475 179.323 176.870 -0.037 0.000 1.083 263 L CA 1.059 55.896 54.840 -0.005 0.000 0.752 263 L CB -0.520 41.535 42.059 -0.007 0.000 0.899 263 L HN 0.190 nan 8.230 nan 0.000 0.433 264 V N -0.925 118.935 119.914 -0.090 0.000 2.295 264 V HA -0.338 3.782 4.120 0.000 0.000 0.246 264 V C 2.605 178.680 176.094 -0.032 0.000 1.049 264 V CA 1.931 64.112 62.300 -0.198 0.000 1.024 264 V CB -0.489 31.171 31.823 -0.272 0.000 0.648 264 V HN 0.566 nan 8.190 nan 0.000 0.447 265 C N 0.299 119.602 119.300 0.005 0.000 2.401 265 C HA -0.164 4.296 4.460 0.000 0.000 0.276 265 C C 3.087 178.109 174.990 0.055 0.000 1.233 265 C CA 0.922 59.963 59.018 0.039 0.000 1.753 265 C CB -1.454 26.288 27.740 0.003 0.000 2.029 265 C HN 0.643 nan 8.230 nan 0.000 0.478 266 A N 0.365 123.209 122.820 0.041 0.000 1.930 266 A HA 0.117 4.437 4.320 0.000 0.000 0.217 266 A C 2.358 179.985 177.584 0.072 0.000 1.175 266 A CA 1.976 54.040 52.037 0.044 0.000 0.627 266 A CB -0.822 18.202 19.000 0.039 0.000 0.815 266 A HN 0.581 nan 8.150 nan 0.000 0.443 267 A N -0.141 122.742 122.820 0.105 0.000 1.902 267 A HA -0.169 4.151 4.320 0.000 0.000 0.217 267 A C 2.262 179.991 177.584 0.241 0.000 1.181 267 A CA 1.721 53.863 52.037 0.174 0.000 0.623 267 A CB -0.516 18.598 19.000 0.189 0.000 0.818 267 A HN 0.560 nan 8.150 nan 0.000 0.443 268 R N -0.316 120.387 120.500 0.337 0.000 2.081 268 R HA -0.103 4.237 4.340 0.000 0.000 0.235 268 R C 2.246 178.575 176.300 0.049 0.000 1.131 268 R CA 1.494 57.706 56.100 0.188 0.000 0.960 268 R CB -0.413 30.033 30.300 0.242 0.000 0.856 268 R HN 0.423 nan 8.270 nan 0.000 0.436 269 A N 1.208 124.050 122.820 0.037 0.000 1.933 269 A HA 0.090 4.410 4.320 0.000 0.000 0.218 269 A C 1.379 178.930 177.584 -0.054 0.000 1.175 269 A CA 1.073 53.093 52.037 -0.027 0.000 0.628 269 A CB -0.667 18.309 19.000 -0.040 0.000 0.814 269 A HN 0.568 nan 8.150 nan 0.000 0.444 273 Q N 0.903 120.627 119.800 -0.126 0.000 2.204 273 Q HA 0.350 4.690 4.340 0.000 0.000 0.254 273 Q C -0.082 175.901 176.000 -0.029 0.000 0.981 273 Q CA -0.524 55.172 55.803 -0.180 0.000 0.897 273 Q CB 0.920 29.383 28.738 -0.459 0.000 1.273 273 Q HN -0.068 nan 8.270 nan 0.000 0.464 274 Q N 0.781 120.605 119.800 0.040 0.000 2.368 274 Q HA 0.346 4.686 4.340 0.000 0.000 0.237 274 Q C -2.060 174.054 176.000 0.190 0.000 0.987 274 Q CA -1.740 54.127 55.803 0.107 0.000 0.896 274 Q CB -0.666 28.139 28.738 0.111 0.000 1.241 274 Q HN 0.255 nan 8.270 nan 0.000 0.485 275 P HA 0.172 nan 4.420 nan 0.000 0.264 275 P C -0.186 177.168 177.300 0.090 0.000 1.183 275 P CA 0.711 63.873 63.100 0.103 0.000 0.763 275 P CB 0.363 32.093 31.700 0.049 0.000 0.807 276 G N 0.611 109.437 108.800 0.044 0.000 2.357 276 G HA2 0.451 4.411 3.960 0.000 0.000 0.289 276 G HA3 0.451 4.411 3.960 0.000 0.000 0.289 276 G C -1.931 172.835 174.900 -0.224 0.000 1.302 276 G CA -0.148 44.862 45.100 -0.149 0.000 0.936 276 G HN 0.538 nan 8.290 nan 0.000 0.513 277 A N -0.805 121.747 122.820 -0.447 0.000 2.355 277 A HA 0.942 5.262 4.320 0.000 0.000 0.324 277 A C -1.496 175.728 177.584 -0.600 0.000 1.117 277 A CA -0.596 51.248 52.037 -0.322 0.000 0.785 277 A CB 1.239 20.136 19.000 -0.172 0.000 1.254 277 A HN 1.334 nan 8.150 nan 0.000 0.453 278 Y N 0.121 120.411 120.300 -0.016 0.000 2.433 278 Y HA 0.496 5.046 4.550 0.000 0.000 0.337 278 Y C 0.890 176.785 175.900 -0.008 0.000 1.026 278 Y CA -0.406 57.688 58.100 -0.010 0.000 1.037 278 Y CB 2.239 40.696 38.460 -0.005 0.000 1.245 278 Y HN 0.840 nan 8.280 nan 0.000 0.443 279 T N -0.980 113.647 114.554 0.123 0.000 2.788 279 T HA 0.323 4.673 4.350 0.000 0.000 0.280 279 T C 0.958 175.717 174.700 0.099 0.000 0.984 279 T CA -0.688 61.465 62.100 0.088 0.000 0.972 279 T CB 0.704 69.606 68.868 0.056 0.000 1.039 279 T HN 0.725 nan 8.240 nan 0.000 0.530 280 L N 0.520 121.782 121.223 0.065 0.000 2.362 280 L HA -0.071 4.269 4.340 0.000 0.000 0.219 280 L C 2.970 179.860 176.870 0.033 0.000 1.134 280 L CA 0.970 55.837 54.840 0.044 0.000 0.807 280 L CB -0.549 41.529 42.059 0.031 0.000 0.927 280 L HN 0.794 nan 8.230 nan 0.000 0.447 281 Q N 0.052 119.876 119.800 0.040 0.000 2.291 281 Q HA -0.195 4.145 4.340 0.000 0.000 0.206 281 Q C 1.206 177.231 176.000 0.041 0.000 0.976 281 Q CA 1.156 56.977 55.803 0.030 0.000 0.875 281 Q CB 0.031 28.788 28.738 0.031 0.000 0.927 281 Q HN 0.573 nan 8.270 nan 0.000 0.450 282 E N -0.302 119.943 120.200 0.075 0.000 2.481 282 E HA 0.092 4.442 4.350 0.000 0.000 0.198 282 E C -0.296 176.347 176.600 0.071 0.000 1.027 282 E CA -0.112 56.358 56.400 0.117 0.000 0.900 282 E CB 0.761 30.602 29.700 0.235 0.000 0.993 282 E HN 0.154 nan 8.360 nan 0.000 0.482 283 I N 2.475 123.052 120.570 0.012 0.000 2.362 283 I HA 0.278 4.448 4.170 0.000 0.000 0.289 283 I C -2.391 173.700 176.117 -0.043 0.000 0.994 283 I CA -3.162 58.104 61.300 -0.057 0.000 1.158 283 I CB 0.875 38.839 38.000 -0.060 0.000 1.315 283 I HN -0.271 nan 8.210 nan 0.000 0.451 284 P HA -0.021 nan 4.420 nan 0.000 0.262 284 P C 1.335 178.607 177.300 -0.046 0.000 1.182 284 P CA -0.066 63.011 63.100 -0.039 0.000 0.761 284 P CB 0.563 32.242 31.700 -0.036 0.000 0.795 285 V N 2.382 122.270 119.914 -0.044 0.000 2.594 285 V HA -0.225 3.895 4.120 0.000 0.000 0.253 285 V C 1.834 177.877 176.094 -0.085 0.000 1.069 285 V CA 1.420 63.684 62.300 -0.060 0.000 1.082 285 V CB -1.445 30.343 31.823 -0.059 0.000 0.680 285 V HN 0.512 nan 8.190 nan 0.000 0.469 286 I N 0.755 121.286 120.570 -0.065 0.000 2.493 286 I HA -0.175 3.995 4.170 0.000 0.000 0.254 286 I C 1.964 178.032 176.117 -0.082 0.000 1.160 286 I CA 1.576 62.830 61.300 -0.076 0.000 1.445 286 I CB -0.227 37.774 38.000 0.003 0.000 1.086 286 I HN 0.279 nan 8.210 nan 0.000 0.433 287 D N 0.528 120.891 120.400 -0.062 0.000 2.350 287 D HA -0.088 4.552 4.640 0.000 0.000 0.216 287 D C 1.993 178.257 176.300 -0.061 0.000 0.968 287 D CA 0.902 54.869 54.000 -0.056 0.000 0.894 287 D CB -0.026 40.734 40.800 -0.066 0.000 0.909 287 D HN 0.399 nan 8.370 nan 0.000 0.520 288 L N -0.397 120.773 121.223 -0.087 0.000 2.554 288 L HA 0.093 4.433 4.340 0.000 0.000 0.226 288 L C 0.727 177.522 176.870 -0.126 0.000 1.137 288 L CA 0.202 54.992 54.840 -0.083 0.000 0.863 288 L CB 0.050 42.056 42.059 -0.088 0.000 0.985 288 L HN -0.095 nan 8.230 nan 0.000 0.451 289 L N 0.942 122.035 121.223 -0.216 0.000 2.325 289 L HA 0.415 4.755 4.340 0.000 0.000 0.278 289 L C -2.146 174.677 176.870 -0.078 0.000 1.023 289 L CA -1.996 52.626 54.840 -0.363 0.000 0.811 289 L CB 1.627 43.070 42.059 -1.026 0.000 1.249 289 L HN -0.237 nan 8.230 nan 0.000 0.431 290 P HA 0.226 nan 4.420 nan 0.000 0.271 290 P C 0.130 177.645 177.300 0.358 0.000 1.216 290 P CA 0.437 63.660 63.100 0.204 0.000 0.771 290 P CB 1.163 32.997 31.700 0.223 0.000 0.864 291 G N 3.067 111.992 108.800 0.208 0.000 2.698 291 G HA2 -0.150 3.810 3.960 0.000 0.000 0.225 291 G HA3 -0.150 3.810 3.960 0.000 0.000 0.225 291 G C -1.027 173.989 174.900 0.193 0.000 1.345 291 G CA -0.664 44.540 45.100 0.174 0.000 0.871 291 G HN 0.521 nan 8.290 nan 0.000 0.540 292 D N -0.113 120.351 120.400 0.106 0.000 2.357 292 D HA 0.360 5.000 4.640 0.000 0.000 0.242 292 D C 1.812 178.196 176.300 0.139 0.000 1.153 292 D CA -0.277 53.773 54.000 0.084 0.000 0.918 292 D CB 0.655 41.467 40.800 0.021 0.000 1.181 292 D HN 0.504 nan 8.370 nan 0.000 0.435 293 R N 0.751 121.328 120.500 0.129 0.000 2.115 293 R HA -0.096 4.244 4.340 0.000 0.000 0.226 293 R C 1.575 177.947 176.300 0.121 0.000 1.100 293 R CA 0.855 57.063 56.100 0.181 0.000 0.980 293 R CB 0.074 30.442 30.300 0.113 0.000 0.875 293 R HN 0.386 nan 8.270 nan 0.000 0.445 294 E N 1.068 121.287 120.200 0.032 0.000 2.118 294 E HA -0.240 4.110 4.350 0.000 0.000 0.195 294 E C 2.044 178.606 176.600 -0.064 0.000 0.992 294 E CA 1.579 57.976 56.400 -0.006 0.000 0.804 294 E CB -0.150 29.537 29.700 -0.022 0.000 0.741 294 E HN 0.455 nan 8.360 nan 0.000 0.458 295 Q N -0.497 119.190 119.800 -0.189 0.000 2.135 295 Q HA -0.196 4.144 4.340 0.000 0.000 0.204 295 Q C 1.676 177.460 176.000 -0.360 0.000 0.981 295 Q CA 1.608 57.187 55.803 -0.374 0.000 0.856 295 Q CB -0.679 27.671 28.738 -0.647 0.000 0.902 295 Q HN 0.452 nan 8.270 nan 0.000 0.425 296 W N 0.884 122.187 121.300 0.006 0.000 2.523 296 W HA 0.208 4.868 4.660 0.000 0.000 0.278 296 W C 2.064 178.587 176.519 0.007 0.000 1.236 296 W CA -0.296 57.054 57.345 0.008 0.000 1.306 296 W CB 0.071 29.536 29.460 0.009 0.000 1.101 296 W HN 0.013 nan 8.180 nan 0.000 0.577 297 I N 0.447 121.133 120.570 0.193 0.000 2.179 297 I HA -0.179 3.991 4.170 0.000 0.000 0.242 297 I C 2.729 178.889 176.117 0.072 0.000 1.088 297 I CA 1.657 63.024 61.300 0.112 0.000 1.357 297 I CB -1.121 36.923 38.000 0.074 0.000 1.051 297 I HN 0.074 nan 8.210 nan 0.000 0.409 298 G N 0.731 109.551 108.800 0.034 0.000 2.418 298 G HA2 -0.215 3.745 3.960 0.000 0.000 0.217 298 G HA3 -0.215 3.745 3.960 0.000 0.000 0.217 298 G C 1.772 176.685 174.900 0.020 0.000 1.158 298 G CA 0.612 45.717 45.100 0.007 0.000 0.771 298 G HN 0.303 nan 8.290 nan 0.000 0.545 299 K N -0.561 119.860 120.400 0.035 0.000 2.116 299 K HA 0.233 4.553 4.320 0.000 0.000 0.203 299 K C 2.135 178.800 176.600 0.109 0.000 1.052 299 K CA 0.578 56.903 56.287 0.063 0.000 0.952 299 K CB -0.009 32.535 32.500 0.075 0.000 0.729 299 K HN 0.287 nan 8.250 nan 0.000 0.446 300 L N -0.648 120.661 121.223 0.144 0.000 2.749 300 L HA 0.160 4.500 4.340 0.000 0.000 0.242 300 L C 1.236 178.159 176.870 0.088 0.000 1.103 300 L CA -0.491 54.427 54.840 0.131 0.000 0.906 300 L CB 0.641 42.803 42.059 0.171 0.000 1.228 300 L HN 0.105 nan 8.230 nan 0.000 0.517 301 C N 0.000 119.348 119.300 0.079 0.000 2.653 301 C HA 0.000 4.460 4.460 0.000 0.000 0.325 301 C CA 0.000 59.052 59.018 0.057 0.000 1.963 301 C CB 0.000 27.772 27.740 0.053 0.000 2.134 301 C HN 0.000 nan 8.230 nan 0.000 0.568