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 3ebm_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIIYRDLISH DVMFSDIYKI REIADGLCLE VEGKMVSXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXTGV DIVMNHHLQE TSFTKEAYKK YIKDYMKSIK DATA SEQUENCE GKLEEQRPER VKPFMTGAAE QIKHILANFK NYQFFIGENM NPDGMVALLD DATA SEQUENCE YREDGVTPYM IFFKDGLEME KCLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.267 176.300 -0.055 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 I N 5.648 126.179 120.570 -0.066 0.000 2.331 2 I HA 0.425 4.594 4.170 -0.001 0.000 0.292 2 I C -0.422 175.566 176.117 -0.215 0.000 0.998 2 I CA -0.758 60.438 61.300 -0.175 0.000 1.267 2 I CB 1.199 39.071 38.000 -0.215 0.000 1.386 2 I HN 0.486 nan 8.210 nan 0.000 0.476 3 I N 6.885 127.278 120.570 -0.295 0.000 2.377 3 I HA 0.268 4.437 4.170 -0.001 0.000 0.293 3 I C -0.557 175.268 176.117 -0.486 0.000 0.987 3 I CA -0.730 60.410 61.300 -0.268 0.000 1.185 3 I CB 1.046 38.960 38.000 -0.143 0.000 1.341 3 I HN 0.371 nan 8.210 nan 0.000 0.455 4 Y N 5.375 125.362 120.300 -0.520 0.000 2.335 4 Y HA 0.507 5.057 4.550 -0.001 0.000 0.339 4 Y C 0.585 176.208 175.900 -0.462 0.000 0.987 4 Y CA -0.399 57.314 58.100 -0.645 0.000 1.140 4 Y CB 1.185 38.803 38.460 -1.403 0.000 1.173 4 Y HN 0.438 nan 8.280 nan 0.000 0.486 5 R N 2.151 122.571 120.500 -0.133 0.000 2.599 5 R HA 0.206 4.546 4.340 -0.001 0.000 0.295 5 R C -1.128 175.193 176.300 0.035 0.000 0.963 5 R CA -0.878 55.200 56.100 -0.037 0.000 0.883 5 R CB 1.120 31.411 30.300 -0.014 0.000 1.171 5 R HN 0.680 nan 8.270 nan 0.000 0.450 6 D N 3.963 124.413 120.400 0.083 0.000 2.472 6 D HA -0.080 4.560 4.640 -0.001 0.000 0.248 6 D C 1.039 177.366 176.300 0.046 0.000 1.174 6 D CA 0.136 54.207 54.000 0.118 0.000 0.883 6 D CB 1.089 41.978 40.800 0.147 0.000 1.149 6 D HN 0.427 nan 8.370 nan 0.000 0.488 7 L N 4.932 126.187 121.223 0.052 0.000 2.265 7 L HA -0.097 4.242 4.340 -0.001 0.000 0.215 7 L C 1.767 178.567 176.870 -0.116 0.000 1.117 7 L CA 1.494 56.330 54.840 -0.007 0.000 0.782 7 L CB -0.036 42.019 42.059 -0.007 0.000 0.914 7 L HN 0.584 nan 8.230 nan 0.000 0.441 8 I N -2.313 118.190 120.570 -0.113 0.000 2.947 8 I HA -0.059 4.110 4.170 -0.001 0.000 0.263 8 I C 2.130 178.032 176.117 -0.359 0.000 1.130 8 I CA 0.914 62.111 61.300 -0.173 0.000 1.448 8 I CB -0.146 37.857 38.000 0.005 0.000 1.222 8 I HN 0.235 nan 8.210 nan 0.000 0.453 9 S N -1.253 114.327 115.700 -0.200 0.000 2.524 9 S HA -0.029 4.440 4.470 -0.001 0.000 0.216 9 S C 0.911 175.455 174.600 -0.094 0.000 0.987 9 S CA 0.126 58.258 58.200 -0.115 0.000 0.909 9 S CB -0.185 63.047 63.200 0.054 0.000 0.781 9 S HN 0.467 nan 8.310 nan 0.000 0.521 10 H N 0.175 119.293 119.070 0.081 0.000 3.395 10 H HA -0.111 4.444 4.556 -0.001 0.000 0.222 10 H C -0.922 174.443 175.328 0.061 0.000 1.099 10 H CA 1.141 57.223 56.048 0.056 0.000 1.182 10 H CB -2.494 27.292 29.762 0.040 0.000 1.188 10 H HN 0.499 nan 8.280 nan 0.000 0.317 11 D N 1.294 121.782 120.400 0.147 0.000 2.345 11 D HA 0.226 4.865 4.640 -0.001 0.000 0.247 11 D C 0.743 177.112 176.300 0.115 0.000 1.108 11 D CA -0.210 53.875 54.000 0.140 0.000 0.894 11 D CB 1.724 42.616 40.800 0.154 0.000 1.203 11 D HN -0.091 nan 8.370 nan 0.000 0.430 12 V N 4.219 124.198 119.914 0.108 0.000 2.521 12 V HA -0.061 4.058 4.120 -0.001 0.000 0.286 12 V C 1.382 177.509 176.094 0.056 0.000 1.034 12 V CA 0.126 62.456 62.300 0.050 0.000 1.045 12 V CB 1.052 32.929 31.823 0.089 0.000 0.974 12 V HN 0.491 nan 8.190 nan 0.000 0.480 13 M N 5.040 124.613 119.600 -0.045 0.000 2.556 13 M HA 0.328 4.807 4.480 -0.001 0.000 0.264 13 M C 0.226 176.491 176.300 -0.059 0.000 1.163 13 M CA 1.258 56.601 55.300 0.071 0.000 1.186 13 M CB -0.156 32.535 32.600 0.151 0.000 1.321 13 M HN 0.713 nan 8.290 nan 0.000 0.485 14 F N -2.229 117.417 119.950 -0.506 0.000 2.858 14 F HA 0.618 5.144 4.527 -0.001 0.000 0.319 14 F C -0.573 175.094 175.800 -0.221 0.000 1.166 14 F CA -1.831 55.791 58.000 -0.629 0.000 0.899 14 F CB 0.448 39.230 39.000 -0.363 0.000 1.332 14 F HN -0.041 nan 8.300 nan 0.000 0.461 15 S N -1.018 114.831 115.700 0.248 0.000 2.709 15 S HA 0.451 4.920 4.470 -0.001 0.000 0.302 15 S C -0.422 174.376 174.600 0.330 0.000 1.127 15 S CA -0.074 58.254 58.200 0.214 0.000 0.905 15 S CB 1.562 64.857 63.200 0.158 0.000 1.151 15 S HN 0.865 nan 8.310 nan 0.000 0.510 16 D N 0.146 120.680 120.400 0.223 0.000 2.324 16 D HA -0.021 4.618 4.640 -0.001 0.000 0.235 16 D C 1.382 177.710 176.300 0.047 0.000 1.095 16 D CA 0.062 54.188 54.000 0.209 0.000 0.871 16 D CB -0.854 40.059 40.800 0.188 0.000 0.906 16 D HN 0.706 nan 8.370 nan 0.000 0.522 17 I N -3.354 117.139 120.570 -0.128 0.000 3.291 17 I HA 0.100 4.269 4.170 -0.001 0.000 0.279 17 I C -0.310 175.610 176.117 -0.329 0.000 1.294 17 I CA -0.112 61.021 61.300 -0.279 0.000 1.428 17 I CB -0.398 37.363 38.000 -0.399 0.000 1.070 17 I HN -0.269 nan 8.210 nan 0.000 0.478 18 Y N 0.933 121.296 120.300 0.106 0.000 2.534 18 Y HA 0.454 5.004 4.550 -0.001 0.000 0.329 18 Y C 0.439 176.361 175.900 0.037 0.000 1.154 18 Y CA -1.418 56.719 58.100 0.061 0.000 1.192 18 Y CB 0.472 38.961 38.460 0.048 0.000 1.275 18 Y HN -0.164 nan 8.280 nan 0.000 0.491 19 K N 2.462 122.970 120.400 0.180 0.000 2.315 19 K HA 0.318 4.638 4.320 -0.001 0.000 0.291 19 K C -1.290 175.340 176.600 0.050 0.000 1.074 19 K CA 0.152 56.491 56.287 0.087 0.000 0.936 19 K CB -0.382 32.150 32.500 0.053 0.000 1.049 19 K HN 0.589 nan 8.250 nan 0.000 0.471 20 I N 5.376 125.971 120.570 0.042 0.000 2.354 20 I HA 0.340 4.509 4.170 -0.001 0.000 0.292 20 I C 0.114 176.225 176.117 -0.010 0.000 0.989 20 I CA -0.815 60.477 61.300 -0.013 0.000 1.188 20 I CB 1.282 39.282 38.000 -0.000 0.000 1.342 20 I HN 0.358 nan 8.210 nan 0.000 0.457 21 R N 4.548 125.026 120.500 -0.036 0.000 2.740 21 R HA 0.453 4.792 4.340 -0.001 0.000 0.282 21 R C -0.805 175.482 176.300 -0.022 0.000 0.969 21 R CA -0.899 55.186 56.100 -0.025 0.000 0.918 21 R CB 2.170 32.445 30.300 -0.042 0.000 1.175 21 R HN 0.591 nan 8.270 nan 0.000 0.464 22 E N 2.953 123.152 120.200 -0.001 0.000 2.227 22 E HA 0.421 4.770 4.350 -0.001 0.000 0.282 22 E C -0.351 176.251 176.600 0.003 0.000 1.015 22 E CA -0.471 55.938 56.400 0.014 0.000 0.823 22 E CB 0.872 30.594 29.700 0.036 0.000 1.081 22 E HN 0.512 nan 8.360 nan 0.000 0.396 23 I N -0.080 120.492 120.570 0.004 0.000 3.145 23 I HA 0.745 4.914 4.170 -0.001 0.000 0.313 23 I C -0.291 175.830 176.117 0.006 0.000 1.122 23 I CA -1.064 60.231 61.300 -0.009 0.000 0.987 23 I CB 1.987 39.967 38.000 -0.033 0.000 1.236 23 I HN 0.598 nan 8.210 nan 0.000 0.453 24 A N 2.143 124.958 122.820 -0.008 0.000 2.667 24 A HA -0.204 4.115 4.320 -0.001 0.000 0.298 24 A C 0.431 178.035 177.584 0.033 0.000 1.483 24 A CA 1.216 53.254 52.037 0.001 0.000 0.738 24 A CB -2.374 16.625 19.000 -0.002 0.000 1.067 24 A HN 1.146 nan 8.150 nan 0.000 0.451 25 D N -2.731 117.686 120.400 0.029 0.000 2.870 25 D HA -0.015 4.624 4.640 -0.001 0.000 0.228 25 D C 1.503 177.841 176.300 0.063 0.000 1.147 25 D CA 2.866 56.891 54.000 0.042 0.000 0.757 25 D CB -1.392 39.433 40.800 0.043 0.000 1.091 25 D HN 2.436 nan 8.370 nan 0.000 0.429 26 G N -0.892 107.947 108.800 0.065 0.000 2.221 26 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.265 26 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.265 26 G C 0.799 175.776 174.900 0.129 0.000 1.041 26 G CA 0.613 45.765 45.100 0.086 0.000 0.807 26 G HN 0.600 nan 8.290 nan 0.000 0.502 27 L N -1.189 120.121 121.223 0.145 0.000 2.408 27 L HA 0.526 4.865 4.340 -0.001 0.000 0.215 27 L C 1.233 178.253 176.870 0.250 0.000 1.081 27 L CA 1.031 56.011 54.840 0.234 0.000 0.840 27 L CB 0.551 42.750 42.059 0.233 0.000 1.002 27 L HN 0.362 nan 8.230 nan 0.000 0.468 28 C N -0.378 119.001 119.300 0.131 0.000 2.707 28 C HA 0.579 5.038 4.460 -0.001 0.000 0.313 28 C C -0.382 174.643 174.990 0.058 0.000 1.209 28 C CA -1.217 57.836 59.018 0.058 0.000 1.635 28 C CB 1.660 29.360 27.740 -0.066 0.000 2.206 28 C HN 0.111 nan 8.230 nan 0.000 0.485 29 L N 2.005 123.270 121.223 0.070 0.000 2.322 29 L HA 0.519 4.858 4.340 -0.001 0.000 0.281 29 L C -0.056 176.812 176.870 -0.003 0.000 1.014 29 L CA -0.084 54.773 54.840 0.028 0.000 0.815 29 L CB 1.363 43.436 42.059 0.022 0.000 1.247 29 L HN 0.687 nan 8.230 nan 0.000 0.421 30 E N 2.966 123.138 120.200 -0.046 0.000 2.092 30 E HA 0.420 4.769 4.350 -0.001 0.000 0.271 30 E C -1.466 175.072 176.600 -0.103 0.000 0.919 30 E CA -0.607 55.771 56.400 -0.036 0.000 0.760 30 E CB 1.515 31.185 29.700 -0.051 0.000 1.106 30 E HN 0.305 nan 8.360 nan 0.000 0.408 31 V N 4.562 124.394 119.914 -0.136 0.000 2.370 31 V HA 0.259 4.379 4.120 -0.001 0.000 0.283 31 V C 0.037 176.057 176.094 -0.123 0.000 1.023 31 V CA -0.717 61.442 62.300 -0.236 0.000 0.857 31 V CB 1.381 32.865 31.823 -0.566 0.000 0.985 31 V HN 0.717 nan 8.190 nan 0.000 0.443 32 E N 2.530 122.689 120.200 -0.068 0.000 2.249 32 E HA 0.630 4.979 4.350 -0.001 0.000 0.280 32 E C 0.191 176.757 176.600 -0.057 0.000 1.016 32 E CA -0.124 56.261 56.400 -0.026 0.000 0.830 32 E CB 1.619 31.320 29.700 0.002 0.000 1.081 32 E HN 0.880 nan 8.360 nan 0.000 0.395 33 G N 2.900 111.649 108.800 -0.084 0.000 3.042 33 G HA2 0.539 4.498 3.960 -0.001 0.000 0.278 33 G HA3 0.539 4.498 3.960 -0.001 0.000 0.278 33 G C -1.109 173.780 174.900 -0.019 0.000 1.371 33 G CA -0.541 44.501 45.100 -0.096 0.000 1.009 33 G HN 0.421 nan 8.290 nan 0.000 0.523 34 K N -0.436 119.964 120.400 0.000 0.000 2.444 34 K HA 0.479 4.798 4.320 -0.001 0.000 0.252 34 K C -0.711 175.900 176.600 0.018 0.000 0.993 34 K CA -0.994 55.309 56.287 0.027 0.000 0.847 34 K CB 2.117 34.646 32.500 0.049 0.000 1.340 34 K HN 0.206 nan 8.250 nan 0.000 0.446 35 M N 2.540 122.163 119.600 0.038 0.000 2.120 35 M HA 0.280 4.759 4.480 -0.001 0.000 0.354 35 M C -0.543 175.771 176.300 0.024 0.000 1.287 35 M CA -0.382 54.940 55.300 0.037 0.000 1.103 35 M CB 0.475 33.107 32.600 0.054 0.000 1.623 35 M HN 0.296 nan 8.290 nan 0.000 0.471 36 V N 2.211 122.133 119.914 0.014 0.000 2.914 36 V HA 0.662 4.781 4.120 -0.001 0.000 0.314 36 V C 0.096 176.194 176.094 0.007 0.000 1.084 36 V CA -0.671 61.635 62.300 0.010 0.000 0.963 36 V CB 2.442 34.269 31.823 0.008 0.000 1.025 36 V HN 0.932 nan 8.190 nan 0.000 0.432 69 G N 1.297 110.107 108.800 0.017 0.000 2.341 69 G HA2 0.434 4.393 3.960 -0.001 0.000 0.293 69 G HA3 0.434 4.393 3.960 -0.001 0.000 0.293 69 G C -1.526 173.369 174.900 -0.008 0.000 1.298 69 G CA -0.030 45.080 45.100 0.017 0.000 0.868 69 G HN 1.115 nan 8.290 nan 0.000 0.540 70 V N 1.768 121.652 119.914 -0.051 0.000 2.583 70 V HA 0.274 4.393 4.120 -0.001 0.000 0.287 70 V C 1.465 177.485 176.094 -0.124 0.000 1.051 70 V CA 0.658 62.893 62.300 -0.108 0.000 1.010 70 V CB 1.397 33.091 31.823 -0.215 0.000 0.988 70 V HN 0.929 nan 8.190 nan 0.000 0.478 71 D N 4.150 124.496 120.400 -0.090 0.000 2.117 71 D HA -0.195 4.445 4.640 -0.001 0.000 0.198 71 D C 1.609 177.856 176.300 -0.087 0.000 0.982 71 D CA 1.281 55.250 54.000 -0.052 0.000 0.828 71 D CB -0.195 40.635 40.800 0.050 0.000 0.967 71 D HN 0.532 nan 8.370 nan 0.000 0.464 72 I N 0.509 120.959 120.570 -0.201 0.000 2.163 72 I HA -0.260 3.910 4.170 -0.001 0.000 0.243 72 I C 2.502 178.581 176.117 -0.064 0.000 1.085 72 I CA 0.876 62.052 61.300 -0.206 0.000 1.347 72 I CB -0.305 37.446 38.000 -0.415 0.000 1.044 72 I HN -0.057 nan 8.210 nan 0.000 0.408 73 V N 0.386 120.169 119.914 -0.218 0.000 2.407 73 V HA -0.276 3.843 4.120 -0.001 0.000 0.248 73 V C 2.370 178.374 176.094 -0.150 0.000 1.055 73 V CA 1.911 64.060 62.300 -0.251 0.000 1.049 73 V CB -0.443 31.086 31.823 -0.490 0.000 0.662 73 V HN 0.396 nan 8.190 nan 0.000 0.455 74 M N -0.333 119.163 119.600 -0.175 0.000 2.248 74 M HA -0.036 4.444 4.480 -0.001 0.000 0.265 74 M C 2.095 178.142 176.300 -0.421 0.000 1.079 74 M CA 1.210 56.371 55.300 -0.231 0.000 1.150 74 M CB -0.483 32.029 32.600 -0.146 0.000 1.366 74 M HN 0.301 nan 8.290 nan 0.000 0.433 75 N N 0.001 118.498 118.700 -0.339 0.000 2.223 75 N HA -0.126 4.613 4.740 -0.001 0.000 0.185 75 N C 1.049 176.212 175.510 -0.579 0.000 1.016 75 N CA 1.148 53.919 53.050 -0.464 0.000 0.863 75 N CB -0.304 37.916 38.487 -0.445 0.000 0.983 75 N HN 0.465 nan 8.380 nan 0.000 0.429 76 H N -1.320 117.726 119.070 -0.040 0.000 2.592 76 H HA 0.178 4.733 4.556 -0.002 0.000 0.279 76 H C -0.274 175.168 175.328 0.190 0.000 1.089 76 H CA -0.262 55.864 56.048 0.129 0.000 1.150 76 H CB -0.026 29.841 29.762 0.175 0.000 1.575 76 H HN 0.293 nan 8.280 nan 0.000 0.547 77 H N 0.025 119.175 119.070 0.134 0.000 2.692 77 H HA -0.147 4.408 4.556 -0.002 0.000 0.316 77 H C -0.095 175.325 175.328 0.154 0.000 1.176 77 H CA 0.200 56.319 56.048 0.118 0.000 1.142 77 H CB -2.359 27.464 29.762 0.101 0.000 1.475 77 H HN 0.311 nan 8.280 nan 0.000 0.423 78 L N 0.754 122.106 121.223 0.215 0.000 2.416 78 L HA 0.114 4.453 4.340 -0.001 0.000 0.272 78 L C 0.745 177.818 176.870 0.338 0.000 1.161 78 L CA -0.012 54.984 54.840 0.260 0.000 0.845 78 L CB 0.471 42.643 42.059 0.188 0.000 1.119 78 L HN 0.253 nan 8.230 nan 0.000 0.464 79 Q N 2.919 122.917 119.800 0.330 0.000 2.290 79 Q HA 0.266 4.605 4.340 -0.001 0.000 0.259 79 Q C -0.516 175.592 176.000 0.181 0.000 0.941 79 Q CA -0.342 55.610 55.803 0.249 0.000 0.912 79 Q CB 1.902 30.724 28.738 0.141 0.000 1.244 79 Q HN 0.481 nan 8.270 nan 0.000 0.441 80 E N 1.213 121.418 120.200 0.009 0.000 2.360 80 E HA 0.194 4.543 4.350 -0.001 0.000 0.269 80 E C -0.645 175.785 176.600 -0.283 0.000 1.022 80 E CA 0.248 56.345 56.400 -0.505 0.000 0.887 80 E CB 0.860 30.244 29.700 -0.526 0.000 0.990 80 E HN 0.470 nan 8.360 nan 0.000 0.426 81 T N 1.452 115.823 114.554 -0.306 0.000 2.864 81 T HA 0.548 4.897 4.350 -0.001 0.000 0.289 81 T C -1.202 173.376 174.700 -0.203 0.000 1.082 81 T CA -0.453 61.505 62.100 -0.238 0.000 1.009 81 T CB 1.346 70.065 68.868 -0.248 0.000 1.234 81 T HN 0.500 nan 8.240 nan 0.000 0.526 82 S N 0.649 116.132 115.700 -0.362 0.000 2.595 82 S HA 0.873 5.342 4.470 -0.001 0.000 0.281 82 S C -1.625 172.588 174.600 -0.645 0.000 1.117 82 S CA -0.730 57.311 58.200 -0.265 0.000 0.873 82 S CB 1.384 64.510 63.200 -0.123 0.000 1.108 82 S HN 0.544 nan 8.310 nan 0.000 0.477 83 F N 0.606 120.446 119.950 -0.183 0.000 2.591 83 F HA 0.520 5.047 4.527 -0.000 0.000 0.309 83 F C 0.619 176.525 175.800 0.176 0.000 1.098 83 F CA -0.562 57.394 58.000 -0.074 0.000 0.937 83 F CB 2.503 41.392 39.000 -0.184 0.000 1.250 83 F HN 0.851 nan 8.300 nan 0.000 0.447 84 T N -1.037 113.699 114.554 0.302 0.000 2.899 84 T HA 0.244 4.593 4.350 -0.001 0.000 0.295 84 T C 1.081 175.823 174.700 0.069 0.000 1.033 84 T CA -0.735 61.482 62.100 0.195 0.000 1.084 84 T CB 1.277 70.196 68.868 0.086 0.000 0.979 84 T HN 0.684 nan 8.240 nan 0.000 0.532 85 K N 0.615 120.799 120.400 -0.361 0.000 2.089 85 K HA -0.224 4.096 4.320 -0.001 0.000 0.210 85 K C 2.211 178.687 176.600 -0.207 0.000 1.048 85 K CA 2.012 57.870 56.287 -0.715 0.000 0.926 85 K CB -0.139 31.975 32.500 -0.643 0.000 0.714 85 K HN 0.809 nan 8.250 nan 0.000 0.448 86 E N 0.220 120.372 120.200 -0.081 0.000 2.047 86 E HA -0.161 4.188 4.350 -0.001 0.000 0.191 86 E C 1.972 178.609 176.600 0.062 0.000 0.987 86 E CA 0.956 57.351 56.400 -0.009 0.000 0.799 86 E CB -0.004 29.694 29.700 -0.003 0.000 0.752 86 E HN 0.325 nan 8.360 nan 0.000 0.449 87 A N 0.189 123.090 122.820 0.135 0.000 1.969 87 A HA -0.193 4.126 4.320 -0.001 0.000 0.218 87 A C 1.978 179.745 177.584 0.304 0.000 1.169 87 A CA 1.259 53.436 52.037 0.233 0.000 0.635 87 A CB -0.763 18.405 19.000 0.279 0.000 0.810 87 A HN 0.526 nan 8.150 nan 0.000 0.445 88 Y N 0.561 120.932 120.300 0.119 0.000 2.242 88 Y HA -0.123 4.426 4.550 -0.001 0.000 0.291 88 Y C 2.237 178.098 175.900 -0.064 0.000 1.137 88 Y CA 2.027 60.011 58.100 -0.194 0.000 1.181 88 Y CB -0.096 38.251 38.460 -0.187 0.000 0.989 88 Y HN 0.216 nan 8.280 nan 0.000 0.527 89 K N 0.266 120.683 120.400 0.029 0.000 2.097 89 K HA -0.225 4.094 4.320 -0.001 0.000 0.206 89 K C 2.181 178.719 176.600 -0.103 0.000 1.049 89 K CA 1.697 57.956 56.287 -0.045 0.000 0.933 89 K CB -0.141 32.358 32.500 -0.001 0.000 0.717 89 K HN 0.279 nan 8.250 nan 0.000 0.442 90 K N 0.484 120.861 120.400 -0.039 0.000 2.001 90 K HA -0.210 4.110 4.320 -0.001 0.000 0.208 90 K C 2.285 178.854 176.600 -0.052 0.000 1.048 90 K CA 1.368 57.642 56.287 -0.023 0.000 0.932 90 K CB -0.335 32.188 32.500 0.038 0.000 0.715 90 K HN 0.089 nan 8.250 nan 0.000 0.437 91 Y N 1.238 121.459 120.300 -0.132 0.000 2.114 91 Y HA -0.267 4.283 4.550 -0.001 0.000 0.282 91 Y C 1.948 177.724 175.900 -0.207 0.000 1.165 91 Y CA 1.808 59.824 58.100 -0.140 0.000 1.148 91 Y CB -0.463 37.909 38.460 -0.146 0.000 0.972 91 Y HN 0.152 nan 8.280 nan 0.000 0.504 92 I N 0.761 120.827 120.570 -0.840 0.000 2.394 92 I HA -0.201 3.969 4.170 -0.001 0.000 0.251 92 I C 2.564 178.417 176.117 -0.440 0.000 1.136 92 I CA 1.421 62.205 61.300 -0.860 0.000 1.425 92 I CB -0.620 36.939 38.000 -0.735 0.000 1.079 92 I HN 0.264 nan 8.210 nan 0.000 0.425 93 K N 0.227 120.444 120.400 -0.304 0.000 2.032 93 K HA -0.231 4.088 4.320 -0.001 0.000 0.209 93 K C 1.684 178.184 176.600 -0.167 0.000 1.048 93 K CA 1.976 58.150 56.287 -0.188 0.000 0.927 93 K CB -0.169 32.256 32.500 -0.126 0.000 0.712 93 K HN 0.304 nan 8.250 nan 0.000 0.441 94 D N -0.577 119.721 120.400 -0.170 0.000 2.178 94 D HA -0.167 4.472 4.640 -0.001 0.000 0.201 94 D C 1.605 177.825 176.300 -0.134 0.000 0.980 94 D CA 0.860 54.789 54.000 -0.118 0.000 0.842 94 D CB -0.188 40.576 40.800 -0.061 0.000 0.948 94 D HN 0.281 nan 8.370 nan 0.000 0.472 95 Y N 1.058 121.120 120.300 -0.397 0.000 2.242 95 Y HA -0.156 4.393 4.550 -0.001 0.000 0.291 95 Y C 2.199 177.977 175.900 -0.204 0.000 1.137 95 Y CA 1.250 59.132 58.100 -0.363 0.000 1.181 95 Y CB -0.118 37.945 38.460 -0.663 0.000 0.989 95 Y HN -0.158 nan 8.280 nan 0.000 0.527 96 M N -0.112 119.370 119.600 -0.197 0.000 2.065 96 M HA -0.240 4.239 4.480 -0.001 0.000 0.259 96 M C 2.023 178.267 176.300 -0.093 0.000 1.069 96 M CA 1.780 57.010 55.300 -0.115 0.000 1.110 96 M CB -0.998 31.518 32.600 -0.141 0.000 1.328 96 M HN 0.088 nan 8.290 nan 0.000 0.405 97 K N 1.387 121.719 120.400 -0.114 0.000 1.987 97 K HA -0.126 4.193 4.320 -0.001 0.000 0.216 97 K C 2.209 178.739 176.600 -0.117 0.000 1.051 97 K CA 2.255 58.488 56.287 -0.090 0.000 0.942 97 K CB -0.915 31.540 32.500 -0.076 0.000 0.722 97 K HN 0.508 nan 8.250 nan 0.000 0.444 98 S N 0.307 115.915 115.700 -0.152 0.000 2.400 98 S HA -0.143 4.326 4.470 -0.001 0.000 0.232 98 S C 2.077 176.547 174.600 -0.217 0.000 1.025 98 S CA 1.314 59.421 58.200 -0.155 0.000 0.993 98 S CB -0.541 62.581 63.200 -0.129 0.000 0.808 98 S HN 0.246 nan 8.310 nan 0.000 0.478 99 I N 1.341 121.707 120.570 -0.340 0.000 2.500 99 I HA -0.055 4.114 4.170 -0.001 0.000 0.252 99 I C 2.731 178.662 176.117 -0.309 0.000 1.142 99 I CA 0.935 61.988 61.300 -0.412 0.000 1.451 99 I CB -0.238 37.345 38.000 -0.695 0.000 1.093 99 I HN 0.365 nan 8.210 nan 0.000 0.430 100 K N 1.278 121.575 120.400 -0.172 0.000 2.009 100 K HA -0.196 4.123 4.320 -0.001 0.000 0.210 100 K C 2.087 178.630 176.600 -0.094 0.000 1.049 100 K CA 1.876 58.113 56.287 -0.084 0.000 0.929 100 K CB -0.491 32.002 32.500 -0.012 0.000 0.714 100 K HN 0.338 nan 8.250 nan 0.000 0.440 101 G N 1.648 110.395 108.800 -0.089 0.000 2.505 101 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.220 101 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.220 101 G C 1.409 176.262 174.900 -0.078 0.000 1.145 101 G CA 0.924 45.981 45.100 -0.071 0.000 0.761 101 G HN 0.248 nan 8.290 nan 0.000 0.571 102 K N 0.122 120.456 120.400 -0.110 0.000 2.057 102 K HA 0.095 4.414 4.320 -0.001 0.000 0.206 102 K C 2.594 179.133 176.600 -0.102 0.000 1.050 102 K CA 0.551 56.776 56.287 -0.104 0.000 0.935 102 K CB -0.584 31.836 32.500 -0.134 0.000 0.715 102 K HN 0.361 nan 8.250 nan 0.000 0.439 103 L N 1.064 122.207 121.223 -0.134 0.000 2.046 103 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 103 L C 2.260 179.091 176.870 -0.065 0.000 1.077 103 L CA 1.272 56.044 54.840 -0.113 0.000 0.747 103 L CB -0.393 41.578 42.059 -0.146 0.000 0.896 103 L HN 0.230 nan 8.230 nan 0.000 0.432 104 E N -0.058 120.109 120.200 -0.055 0.000 2.204 104 E HA -0.229 4.120 4.350 -0.001 0.000 0.195 104 E C 1.886 178.467 176.600 -0.030 0.000 0.990 104 E CA 1.037 57.416 56.400 -0.034 0.000 0.821 104 E CB 0.030 29.713 29.700 -0.029 0.000 0.750 104 E HN 0.535 nan 8.360 nan 0.000 0.477 105 E N -0.291 119.887 120.200 -0.037 0.000 2.385 105 E HA -0.069 4.280 4.350 -0.001 0.000 0.194 105 E C 1.558 178.142 176.600 -0.027 0.000 1.013 105 E CA 0.502 56.885 56.400 -0.029 0.000 0.866 105 E CB 0.331 30.014 29.700 -0.029 0.000 0.832 105 E HN 0.238 nan 8.360 nan 0.000 0.500 106 Q N -0.790 118.990 119.800 -0.034 0.000 2.599 106 Q HA 0.246 4.585 4.340 -0.001 0.000 0.229 106 Q C 0.359 176.342 176.000 -0.027 0.000 0.800 106 Q CA 0.030 55.815 55.803 -0.030 0.000 0.937 106 Q CB 1.148 29.864 28.738 -0.037 0.000 1.285 106 Q HN -0.151 nan 8.270 nan 0.000 0.600 107 R N 1.032 121.512 120.500 -0.033 0.000 2.734 107 R HA 0.241 4.580 4.340 -0.001 0.000 0.268 107 R C -2.462 173.825 176.300 -0.021 0.000 1.785 107 R CA -1.264 54.822 56.100 -0.024 0.000 1.461 107 R CB 1.434 31.720 30.300 -0.023 0.000 1.308 107 R HN 0.035 nan 8.270 nan 0.000 0.586 108 P HA -0.107 nan 4.420 nan 0.000 0.234 108 P C 0.761 178.064 177.300 0.005 0.000 1.167 108 P CA 0.812 63.907 63.100 -0.007 0.000 0.763 108 P CB 0.322 32.018 31.700 -0.006 0.000 0.835 109 E N -0.523 119.682 120.200 0.007 0.000 2.427 109 E HA -0.071 4.278 4.350 -0.001 0.000 0.196 109 E C 1.656 178.274 176.600 0.030 0.000 1.028 109 E CA 0.278 56.688 56.400 0.017 0.000 0.864 109 E CB 0.106 29.815 29.700 0.015 0.000 0.813 109 E HN -0.046 nan 8.360 nan 0.000 0.514 110 R N -0.239 120.278 120.500 0.027 0.000 2.223 110 R HA 0.038 4.378 4.340 -0.001 0.000 0.198 110 R C 2.140 178.496 176.300 0.094 0.000 0.984 110 R CA 0.249 56.381 56.100 0.052 0.000 1.018 110 R CB -0.325 29.987 30.300 0.021 0.000 0.945 110 R HN 0.095 nan 8.270 nan 0.000 0.479 111 V N 1.606 121.559 119.914 0.065 0.000 2.231 111 V HA -0.337 3.782 4.120 -0.001 0.000 0.250 111 V C 2.501 178.672 176.094 0.128 0.000 1.058 111 V CA 2.130 64.489 62.300 0.099 0.000 1.022 111 V CB -0.477 31.374 31.823 0.047 0.000 0.640 111 V HN 0.290 nan 8.190 nan 0.000 0.445 112 K N -0.055 120.392 120.400 0.078 0.000 2.002 112 K HA -0.165 4.154 4.320 -0.001 0.000 0.209 112 K C 0.068 176.710 176.600 0.069 0.000 1.048 112 K CA 1.997 58.319 56.287 0.058 0.000 0.930 112 K CB -1.152 31.371 32.500 0.037 0.000 0.714 112 K HN 0.415 nan 8.250 nan 0.000 0.438 113 P HA -0.158 nan 4.420 nan 0.000 0.218 113 P C 0.964 178.345 177.300 0.135 0.000 1.148 113 P CA 0.977 64.134 63.100 0.096 0.000 0.822 113 P CB -0.020 31.741 31.700 0.102 0.000 0.784 114 F N -0.013 119.949 119.950 0.019 0.000 2.039 114 F HA -0.162 4.364 4.527 -0.002 0.000 0.294 114 F C 2.140 177.941 175.800 0.001 0.000 1.130 114 F CA 1.652 59.662 58.000 0.017 0.000 1.189 114 F CB -0.911 38.082 39.000 -0.011 0.000 0.983 114 F HN -0.276 nan 8.300 nan 0.000 0.471 115 M N 0.244 119.746 119.600 -0.163 0.000 2.106 115 M HA -0.208 4.271 4.480 -0.001 0.000 0.259 115 M C 2.031 178.208 176.300 -0.206 0.000 1.068 115 M CA 2.155 57.293 55.300 -0.269 0.000 1.100 115 M CB -1.972 30.581 32.600 -0.078 0.000 1.351 115 M HN 0.210 nan 8.290 nan 0.000 0.404 116 T N 0.120 114.615 114.554 -0.100 0.000 2.737 116 T HA -0.034 4.315 4.350 -0.001 0.000 0.265 116 T C 1.912 176.577 174.700 -0.059 0.000 1.038 116 T CA 1.583 63.648 62.100 -0.058 0.000 1.144 116 T CB -0.707 68.152 68.868 -0.015 0.000 0.866 116 T HN 0.598 nan 8.240 nan 0.000 0.434 117 G N 0.999 109.766 108.800 -0.055 0.000 2.408 117 G HA2 0.043 4.002 3.960 -0.001 0.000 0.217 117 G HA3 0.043 4.002 3.960 -0.001 0.000 0.217 117 G C 1.816 176.699 174.900 -0.028 0.000 1.150 117 G CA 0.809 45.902 45.100 -0.011 0.000 0.776 117 G HN 0.565 nan 8.290 nan 0.000 0.542 118 A N 1.382 124.084 122.820 -0.197 0.000 1.873 118 A HA 0.285 4.604 4.320 -0.001 0.000 0.215 118 A C 2.828 180.356 177.584 -0.093 0.000 1.186 118 A CA 2.218 54.122 52.037 -0.221 0.000 0.616 118 A CB -0.926 17.605 19.000 -0.782 0.000 0.823 118 A HN 0.809 nan 8.150 nan 0.000 0.442 119 A N -0.706 122.036 122.820 -0.131 0.000 1.978 119 A HA -0.181 4.138 4.320 -0.001 0.000 0.220 119 A C 1.930 179.520 177.584 0.009 0.000 1.170 119 A CA 2.214 54.216 52.037 -0.058 0.000 0.636 119 A CB -0.414 18.545 19.000 -0.068 0.000 0.810 119 A HN 0.509 nan 8.150 nan 0.000 0.448 120 E N -1.081 119.130 120.200 0.018 0.000 2.112 120 E HA -0.101 4.248 4.350 -0.001 0.000 0.190 120 E C 2.145 178.807 176.600 0.104 0.000 0.979 120 E CA 1.147 57.578 56.400 0.052 0.000 0.814 120 E CB -0.150 29.570 29.700 0.034 0.000 0.762 120 E HN 0.600 nan 8.360 nan 0.000 0.460 121 Q N -0.053 119.825 119.800 0.129 0.000 2.123 121 Q HA -0.038 4.301 4.340 -0.001 0.000 0.199 121 Q C 1.816 177.965 176.000 0.248 0.000 0.966 121 Q CA 0.936 56.859 55.803 0.200 0.000 0.845 121 Q CB -0.162 28.726 28.738 0.249 0.000 0.907 121 Q HN 0.236 nan 8.270 nan 0.000 0.439 122 I N 0.903 121.605 120.570 0.220 0.000 2.087 122 I HA -0.360 3.809 4.170 -0.001 0.000 0.240 122 I C 1.953 178.193 176.117 0.206 0.000 1.054 122 I CA 1.821 63.260 61.300 0.233 0.000 1.311 122 I CB -1.146 36.940 38.000 0.143 0.000 1.024 122 I HN 0.312 nan 8.210 nan 0.000 0.402 123 K N -0.508 119.986 120.400 0.156 0.000 2.074 123 K HA -0.272 4.047 4.320 -0.001 0.000 0.209 123 K C 2.179 178.881 176.600 0.169 0.000 1.048 123 K CA 1.968 58.336 56.287 0.136 0.000 0.926 123 K CB -0.488 32.076 32.500 0.106 0.000 0.713 123 K HN 0.410 nan 8.250 nan 0.000 0.444 124 H N 0.526 119.665 119.070 0.115 0.000 2.457 124 H HA 0.031 4.586 4.556 -0.001 0.000 0.294 124 H C 1.734 177.176 175.328 0.192 0.000 1.064 124 H CA 1.228 57.354 56.048 0.130 0.000 1.330 124 H CB 0.066 29.894 29.762 0.110 0.000 1.395 124 H HN 0.100 nan 8.280 nan 0.000 0.541 125 I N -0.098 120.569 120.570 0.162 0.000 2.163 125 I HA -0.229 3.940 4.170 -0.001 0.000 0.240 125 I C 1.915 178.179 176.117 0.245 0.000 1.081 125 I CA 0.976 62.357 61.300 0.135 0.000 1.353 125 I CB -0.155 37.900 38.000 0.092 0.000 1.054 125 I HN 0.244 nan 8.210 nan 0.000 0.407 126 L N 0.518 121.879 121.223 0.229 0.000 2.450 126 L HA -0.167 4.172 4.340 -0.001 0.000 0.224 126 L C 2.594 179.554 176.870 0.151 0.000 1.149 126 L CA 0.719 55.684 54.840 0.209 0.000 0.816 126 L CB -0.697 41.415 42.059 0.087 0.000 0.932 126 L HN 0.261 nan 8.230 nan 0.000 0.449 127 A N 0.160 123.037 122.820 0.096 0.000 1.874 127 A HA -0.083 4.236 4.320 -0.001 0.000 0.214 127 A C 1.501 179.092 177.584 0.011 0.000 1.189 127 A CA 1.261 53.314 52.037 0.026 0.000 0.615 127 A CB -0.225 18.754 19.000 -0.036 0.000 0.830 127 A HN 0.395 nan 8.150 nan 0.000 0.443 128 N N -1.121 117.571 118.700 -0.012 0.000 2.380 128 N HA 0.226 4.965 4.740 -0.001 0.000 0.255 128 N C 0.401 175.880 175.510 -0.052 0.000 1.158 128 N CA -0.343 52.631 53.050 -0.127 0.000 0.878 128 N CB -0.242 38.012 38.487 -0.387 0.000 1.138 128 N HN 0.362 nan 8.380 nan 0.000 0.509 129 F N 1.675 121.638 119.950 0.023 0.000 2.147 129 F HA -0.224 4.302 4.527 -0.003 0.000 0.301 129 F C 1.469 177.326 175.800 0.094 0.000 1.084 129 F CA 1.489 59.573 58.000 0.139 0.000 1.268 129 F CB 0.419 39.476 39.000 0.094 0.000 1.009 129 F HN -0.051 nan 8.300 nan 0.000 0.486 130 K N -0.029 120.426 120.400 0.091 0.000 2.437 130 K HA 0.126 4.445 4.320 -0.001 0.000 0.198 130 K C 0.765 177.275 176.600 -0.149 0.000 1.024 130 K CA 0.211 56.495 56.287 -0.005 0.000 1.148 130 K CB -0.617 31.920 32.500 0.062 0.000 0.860 130 K HN 0.465 nan 8.250 nan 0.000 0.515 131 N N 0.042 118.552 118.700 -0.317 0.000 2.356 131 N HA 0.010 4.749 4.740 -0.001 0.000 0.178 131 N C -0.357 174.830 175.510 -0.539 0.000 1.075 131 N CA 0.217 53.005 53.050 -0.437 0.000 0.889 131 N CB 0.380 38.520 38.487 -0.577 0.000 0.999 131 N HN 0.092 nan 8.380 nan 0.000 0.464 132 Y N 1.593 121.644 120.300 -0.416 0.000 2.352 132 Y HA 0.330 4.879 4.550 -0.002 0.000 0.326 132 Y C 0.457 175.838 175.900 -0.864 0.000 1.166 132 Y CA -0.478 57.212 58.100 -0.684 0.000 1.182 132 Y CB 0.934 38.837 38.460 -0.928 0.000 1.216 132 Y HN -0.211 nan 8.280 nan 0.000 0.474 133 Q N 1.615 121.077 119.800 -0.563 0.000 2.306 133 Q HA 0.543 4.882 4.340 -0.001 0.000 0.265 133 Q C -1.686 173.877 176.000 -0.728 0.000 1.022 133 Q CA -0.799 54.664 55.803 -0.566 0.000 0.853 133 Q CB 1.644 30.304 28.738 -0.131 0.000 1.327 133 Q HN 0.516 nan 8.270 nan 0.000 0.449 134 F N 1.641 121.406 119.950 -0.309 0.000 2.458 134 F HA 0.546 5.071 4.527 -0.003 0.000 0.336 134 F C -0.628 174.883 175.800 -0.481 0.000 1.114 134 F CA -0.547 57.317 58.000 -0.226 0.000 0.987 134 F CB 0.877 39.858 39.000 -0.031 0.000 1.130 134 F HN 0.353 nan 8.300 nan 0.000 0.458 135 F N 3.670 123.674 119.950 0.091 0.000 2.565 135 F HA 0.677 5.204 4.527 -0.001 0.000 0.313 135 F C -0.071 175.775 175.800 0.076 0.000 1.091 135 F CA -1.187 56.844 58.000 0.053 0.000 0.915 135 F CB 1.905 40.902 39.000 -0.006 0.000 1.208 135 F HN 0.301 nan 8.300 nan 0.000 0.453 136 I N -0.569 120.155 120.570 0.257 0.000 3.067 136 I HA 0.937 5.106 4.170 -0.001 0.000 0.312 136 I C 0.398 176.654 176.117 0.231 0.000 1.073 136 I CA -1.225 60.199 61.300 0.207 0.000 1.016 136 I CB 1.533 39.607 38.000 0.125 0.000 1.227 136 I HN 0.632 nan 8.210 nan 0.000 0.456 137 G N 1.390 110.319 108.800 0.214 0.000 2.690 137 G HA2 0.056 4.015 3.960 -0.001 0.000 0.239 137 G HA3 0.056 4.015 3.960 -0.001 0.000 0.239 137 G C 0.609 175.619 174.900 0.183 0.000 1.233 137 G CA 0.221 45.446 45.100 0.209 0.000 0.847 137 G HN 0.998 nan 8.290 nan 0.000 0.588 138 E N -0.318 119.993 120.200 0.185 0.000 2.268 138 E HA -0.122 4.227 4.350 -0.001 0.000 0.195 138 E C 1.339 178.008 176.600 0.115 0.000 0.995 138 E CA 0.994 57.491 56.400 0.162 0.000 0.836 138 E CB -0.028 29.778 29.700 0.176 0.000 0.763 138 E HN 0.381 nan 8.360 nan 0.000 0.491 139 N N 0.837 119.603 118.700 0.110 0.000 2.515 139 N HA 0.008 4.748 4.740 -0.001 0.000 0.185 139 N C 0.094 175.653 175.510 0.081 0.000 1.109 139 N CA 0.917 54.020 53.050 0.088 0.000 0.903 139 N CB -0.074 38.469 38.487 0.094 0.000 0.969 139 N HN 0.285 nan 8.380 nan 0.000 0.450 140 M N 0.101 119.755 119.600 0.091 0.000 2.249 140 M HA -0.211 4.268 4.480 -0.001 0.000 0.198 140 M C -0.311 176.029 176.300 0.066 0.000 0.394 140 M CA 0.142 55.486 55.300 0.073 0.000 0.427 140 M CB -1.817 30.814 32.600 0.051 0.000 1.307 140 M HN 0.051 nan 8.290 nan 0.000 0.924 141 N N 2.535 121.286 118.700 0.085 0.000 2.442 141 N HA 0.197 4.936 4.740 -0.001 0.000 0.265 141 N C -1.101 174.468 175.510 0.099 0.000 1.138 141 N CA -1.610 51.492 53.050 0.088 0.000 0.956 141 N CB 1.004 39.547 38.487 0.094 0.000 1.067 141 N HN 0.167 nan 8.380 nan 0.000 0.474 142 P HA -0.071 nan 4.420 nan 0.000 0.218 142 P C 0.076 177.504 177.300 0.212 0.000 1.149 142 P CA 1.042 64.205 63.100 0.104 0.000 0.817 142 P CB 0.466 32.218 31.700 0.088 0.000 0.785 143 D N -0.086 120.439 120.400 0.207 0.000 2.347 143 D HA 0.031 4.670 4.640 -0.001 0.000 0.215 143 D C 1.506 178.012 176.300 0.343 0.000 0.976 143 D CA 0.518 54.677 54.000 0.264 0.000 0.884 143 D CB -0.439 40.455 40.800 0.156 0.000 0.915 143 D HN 0.173 nan 8.370 nan 0.000 0.526 144 G N 0.366 109.333 108.800 0.279 0.000 2.651 144 G HA2 0.225 4.185 3.960 -0.001 0.000 0.260 144 G HA3 0.225 4.185 3.960 -0.001 0.000 0.260 144 G C 0.129 175.224 174.900 0.325 0.000 1.216 144 G CA -0.596 44.676 45.100 0.286 0.000 0.913 144 G HN 0.058 nan 8.290 nan 0.000 0.535 145 M N -0.082 119.690 119.600 0.286 0.000 2.248 145 M HA 0.272 4.751 4.480 -0.001 0.000 0.337 145 M C -0.717 175.658 176.300 0.126 0.000 1.121 145 M CA -0.036 55.320 55.300 0.093 0.000 1.155 145 M CB 0.747 33.537 32.600 0.316 0.000 1.514 145 M HN 0.101 nan 8.290 nan 0.000 0.452 146 V N 5.035 125.005 119.914 0.094 0.000 2.334 146 V HA 0.480 4.599 4.120 -0.001 0.000 0.281 146 V C 0.168 176.314 176.094 0.087 0.000 1.016 146 V CA -0.749 61.629 62.300 0.130 0.000 0.832 146 V CB 0.791 32.685 31.823 0.118 0.000 0.999 146 V HN 0.964 nan 8.190 nan 0.000 0.439 147 A N 6.249 129.062 122.820 -0.012 0.000 2.354 147 A HA 0.760 5.079 4.320 -0.001 0.000 0.269 147 A C -0.737 176.699 177.584 -0.245 0.000 1.109 147 A CA -0.349 51.470 52.037 -0.364 0.000 0.800 147 A CB 0.400 18.971 19.000 -0.716 0.000 1.045 147 A HN 0.607 nan 8.150 nan 0.000 0.489 148 L N 2.002 122.965 121.223 -0.432 0.000 2.295 148 L HA 0.505 4.845 4.340 -0.001 0.000 0.285 148 L C -0.306 176.330 176.870 -0.390 0.000 1.035 148 L CA -0.383 54.190 54.840 -0.445 0.000 0.806 148 L CB 1.096 42.736 42.059 -0.697 0.000 1.214 148 L HN 0.665 nan 8.230 nan 0.000 0.426 149 L N 3.646 124.695 121.223 -0.291 0.000 2.313 149 L HA 0.701 5.041 4.340 -0.001 0.000 0.283 149 L C -0.813 175.816 176.870 -0.401 0.000 1.013 149 L CA 0.285 54.914 54.840 -0.352 0.000 0.816 149 L CB 1.324 43.282 42.059 -0.170 0.000 1.236 149 L HN 0.629 nan 8.230 nan 0.000 0.419 150 D N 2.505 122.463 120.400 -0.737 0.000 2.610 150 D HA 0.470 5.109 4.640 -0.001 0.000 0.271 150 D C -1.691 174.085 176.300 -0.874 0.000 1.174 150 D CA -0.132 53.443 54.000 -0.709 0.000 0.949 150 D CB 1.382 41.781 40.800 -0.669 0.000 1.430 150 D HN 0.358 nan 8.370 nan 0.000 0.467 151 Y N -0.128 120.028 120.300 -0.239 0.000 2.562 151 Y HA 0.535 5.085 4.550 -0.001 0.000 0.343 151 Y C 1.074 177.089 175.900 0.191 0.000 1.025 151 Y CA -0.851 57.244 58.100 -0.007 0.000 1.082 151 Y CB 1.605 40.039 38.460 -0.043 0.000 1.264 151 Y HN 0.028 nan 8.280 nan 0.000 0.478 152 R N 0.344 121.057 120.500 0.355 0.000 2.519 152 R HA 0.149 4.488 4.340 -0.001 0.000 0.244 152 R C 0.866 177.242 176.300 0.127 0.000 1.241 152 R CA -0.593 55.631 56.100 0.207 0.000 1.120 152 R CB 0.331 30.694 30.300 0.104 0.000 1.333 152 R HN 0.737 nan 8.270 nan 0.000 0.587 153 E N 1.377 121.616 120.200 0.065 0.000 2.113 153 E HA -0.286 4.064 4.350 -0.001 0.000 0.210 153 E C 1.207 177.827 176.600 0.033 0.000 1.040 153 E CA 2.472 58.894 56.400 0.037 0.000 0.847 153 E CB -0.411 29.299 29.700 0.017 0.000 0.755 153 E HN 0.683 nan 8.360 nan 0.000 0.459 154 D N -1.129 119.294 120.400 0.039 0.000 2.378 154 D HA 0.029 4.668 4.640 -0.001 0.000 0.227 154 D C 1.286 177.591 176.300 0.009 0.000 1.012 154 D CA 0.752 54.766 54.000 0.023 0.000 0.905 154 D CB -0.237 40.580 40.800 0.028 0.000 0.895 154 D HN 0.290 nan 8.370 nan 0.000 0.532 155 G N -0.083 108.734 108.800 0.028 0.000 2.180 155 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.263 155 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.263 155 G C 0.943 175.737 174.900 -0.177 0.000 0.989 155 G CA 1.058 46.123 45.100 -0.058 0.000 0.692 155 G HN 0.970 nan 8.290 nan 0.000 0.526 156 V N -4.658 115.256 119.914 0.001 0.000 3.411 156 V HA 0.458 4.577 4.120 -0.001 0.000 0.287 156 V C 0.687 176.927 176.094 0.243 0.000 1.543 156 V CA 0.902 63.216 62.300 0.023 0.000 1.028 156 V CB 0.616 32.434 31.823 -0.009 0.000 0.840 156 V HN 0.250 nan 8.190 nan 0.000 0.435 157 T N 5.610 120.339 114.554 0.291 0.000 2.832 157 T HA 0.478 4.827 4.350 -0.001 0.000 0.313 157 T C -2.639 172.174 174.700 0.189 0.000 1.035 157 T CA -0.930 61.297 62.100 0.211 0.000 0.950 157 T CB 1.388 70.329 68.868 0.122 0.000 0.984 157 T HN 0.397 nan 8.240 nan 0.000 0.486 158 P HA 0.335 nan 4.420 nan 0.000 0.277 158 P C -1.308 175.883 177.300 -0.183 0.000 1.240 158 P CA -0.493 62.333 63.100 -0.456 0.000 0.798 158 P CB 0.602 31.990 31.700 -0.519 0.000 0.979 159 Y N -0.803 119.278 120.300 -0.365 0.000 2.571 159 Y HA 0.742 5.292 4.550 -0.001 0.000 0.341 159 Y C -1.127 174.605 175.900 -0.279 0.000 1.076 159 Y CA -1.432 56.511 58.100 -0.262 0.000 1.029 159 Y CB 1.443 39.799 38.460 -0.174 0.000 1.308 159 Y HN 0.143 nan 8.280 nan 0.000 0.461 160 M N 4.239 123.730 119.600 -0.182 0.000 2.465 160 M HA 0.582 5.062 4.480 -0.001 0.000 0.316 160 M C -1.434 174.721 176.300 -0.240 0.000 1.121 160 M CA -0.648 54.456 55.300 -0.326 0.000 0.934 160 M CB 2.695 35.075 32.600 -0.366 0.000 1.692 160 M HN 0.668 nan 8.290 nan 0.000 0.444 161 I N 2.293 122.607 120.570 -0.426 0.000 2.404 161 I HA 0.528 4.697 4.170 -0.001 0.000 0.293 161 I C -1.254 174.522 176.117 -0.569 0.000 0.992 161 I CA -0.361 60.750 61.300 -0.315 0.000 1.149 161 I CB 1.249 39.108 38.000 -0.235 0.000 1.315 161 I HN 0.479 nan 8.210 nan 0.000 0.446 162 F N 4.495 124.323 119.950 -0.204 0.000 2.577 162 F HA 0.497 5.023 4.527 -0.001 0.000 0.318 162 F C -0.376 175.361 175.800 -0.105 0.000 1.065 162 F CA -0.738 57.212 58.000 -0.084 0.000 0.929 162 F CB 1.227 40.281 39.000 0.089 0.000 1.237 162 F HN 0.122 nan 8.300 nan 0.000 0.468 163 F N 2.135 122.307 119.950 0.371 0.000 2.438 163 F HA 0.247 4.773 4.527 -0.002 0.000 0.360 163 F C 1.562 177.558 175.800 0.326 0.000 1.118 163 F CA -0.306 57.910 58.000 0.360 0.000 1.164 163 F CB 0.989 40.273 39.000 0.473 0.000 1.131 163 F HN 0.543 nan 8.300 nan 0.000 0.527 164 K N 2.121 122.768 120.400 0.411 0.000 2.044 164 K HA -0.210 4.109 4.320 -0.001 0.000 0.210 164 K C 1.113 177.853 176.600 0.234 0.000 1.049 164 K CA 1.913 58.375 56.287 0.293 0.000 0.927 164 K CB 0.005 32.642 32.500 0.229 0.000 0.713 164 K HN 0.628 nan 8.250 nan 0.000 0.443 165 D N -0.863 119.659 120.400 0.202 0.000 2.378 165 D HA -0.076 4.564 4.640 -0.001 0.000 0.222 165 D C 1.353 177.611 176.300 -0.070 0.000 0.980 165 D CA 0.897 54.882 54.000 -0.024 0.000 0.907 165 D CB 0.253 40.877 40.800 -0.294 0.000 0.899 165 D HN 0.475 nan 8.370 nan 0.000 0.527 166 G N -0.011 108.870 108.800 0.134 0.000 3.088 166 G HA2 0.223 4.182 3.960 -0.001 0.000 0.217 166 G HA3 0.223 4.182 3.960 -0.001 0.000 0.217 166 G C 0.632 175.644 174.900 0.187 0.000 1.159 166 G CA -0.148 45.055 45.100 0.173 0.000 0.760 166 G HN 0.096 nan 8.290 nan 0.000 0.550 167 L N 0.753 122.083 121.223 0.178 0.000 2.331 167 L HA 0.574 4.914 4.340 -0.001 0.000 0.275 167 L C -0.238 176.680 176.870 0.080 0.000 1.022 167 L CA -0.989 53.941 54.840 0.149 0.000 0.812 167 L CB 2.068 44.253 42.059 0.210 0.000 1.257 167 L HN 0.284 nan 8.230 nan 0.000 0.435 168 E N 2.213 122.432 120.200 0.031 0.000 2.312 168 E HA 0.682 5.031 4.350 -0.001 0.000 0.267 168 E C -1.441 175.091 176.600 -0.113 0.000 0.894 168 E CA -0.956 55.431 56.400 -0.022 0.000 0.773 168 E CB 2.435 32.130 29.700 -0.009 0.000 1.241 168 E HN 0.413 nan 8.360 nan 0.000 0.432 169 M N 1.211 120.708 119.600 -0.172 0.000 2.598 169 M HA 0.447 4.926 4.480 -0.001 0.000 0.317 169 M C -0.563 175.602 176.300 -0.224 0.000 1.201 169 M CA -0.613 54.491 55.300 -0.327 0.000 0.971 169 M CB 1.970 34.315 32.600 -0.426 0.000 1.657 169 M HN 0.539 nan 8.290 nan 0.000 0.470 170 E N 0.859 120.907 120.200 -0.254 0.000 2.331 170 E HA 0.365 4.714 4.350 -0.001 0.000 0.275 170 E C -1.524 174.979 176.600 -0.163 0.000 0.895 170 E CA -0.845 55.457 56.400 -0.162 0.000 0.753 170 E CB 3.160 32.789 29.700 -0.119 0.000 1.216 170 E HN 0.395 nan 8.360 nan 0.000 0.434 171 K N 1.906 122.238 120.400 -0.113 0.000 2.213 171 K HA 0.427 4.747 4.320 -0.001 0.000 0.270 171 K C -1.375 175.186 176.600 -0.065 0.000 1.002 171 K CA -0.484 55.748 56.287 -0.091 0.000 0.868 171 K CB 0.716 33.173 32.500 -0.073 0.000 1.093 171 K HN 0.506 nan 8.250 nan 0.000 0.454 172 C N 6.193 125.459 119.300 -0.056 0.000 2.281 172 C HA 0.570 5.029 4.460 -0.001 0.000 0.323 172 C C -0.461 174.512 174.990 -0.028 0.000 1.270 172 C CA -0.931 58.064 59.018 -0.038 0.000 1.559 172 C CB -0.793 26.927 27.740 -0.032 0.000 2.239 172 C HN 0.727 nan 8.230 nan 0.000 0.488 173 L N 2.350 123.559 121.223 -0.024 0.000 2.303 173 L HA 0.623 4.963 4.340 -0.001 0.000 0.256 173 L C 0.406 177.268 176.870 -0.015 0.000 1.034 173 L CA -0.710 54.119 54.840 -0.018 0.000 0.832 173 L CB 1.090 43.138 42.059 -0.019 0.000 1.403 173 L HN 0.675 nan 8.230 nan 0.000 0.419 174 E N 0.000 120.193 120.200 -0.012 0.000 2.725 174 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 174 E CA 0.000 56.394 56.400 -0.009 0.000 0.976 174 E CB 0.000 29.695 29.700 -0.007 0.000 0.812 174 E HN 0.000 nan 8.360 nan 0.000 0.440