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 3kc4_1_B DATA FIRST_RESID 8 DATA SEQUENCE MLKAGVHFGH QTRYWNPKMK PFIFGARNKV HIINLEKTVP MFNEALAELN DATA SEQUENCE KIASRKGKIL FVGTKRAASE AVKDAALSCD QFFVNHRWLG GMLTNWKTVR DATA SEQUENCE QSIKRLKDLE TQSQDGTFDK LTKKEALMRT RELEKLENSL GGIKDMGGLP DATA SEQUENCE DALFVIDADH EHIAIKEANN LGIPVFAIVD TNSDPDGVDF VIPGNDDAIR DATA SEQUENCE AVTLYLGAVA ATVREGRS 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 8 M HA 0.000 nan 4.480 nan 0.000 0.227 8 M C 0.000 176.161 176.300 -0.232 0.000 1.140 8 M CA 0.000 55.099 55.300 -0.335 0.000 0.988 8 M CB 0.000 32.234 32.600 -0.609 0.000 1.302 9 L N 0.459 121.577 121.223 -0.175 0.000 2.044 9 L HA 0.053 4.393 4.340 -0.000 0.000 0.205 9 L C 2.234 179.029 176.870 -0.126 0.000 1.075 9 L CA 1.485 56.258 54.840 -0.111 0.000 0.747 9 L CB -0.733 41.281 42.059 -0.074 0.000 0.903 9 L HN 0.708 nan 8.230 nan 0.000 0.435 10 K N 0.560 120.868 120.400 -0.154 0.000 2.209 10 K HA -0.074 4.246 4.320 -0.000 0.000 0.204 10 K C 1.707 178.233 176.600 -0.123 0.000 1.048 10 K CA 1.174 57.389 56.287 -0.121 0.000 0.940 10 K CB -0.202 32.237 32.500 -0.102 0.000 0.729 10 K HN 0.245 nan 8.250 nan 0.000 0.451 11 A N 1.079 123.758 122.820 -0.234 0.000 2.291 11 A HA 0.129 4.449 4.320 -0.000 0.000 0.220 11 A C 1.836 179.377 177.584 -0.071 0.000 1.262 11 A CA 0.561 52.535 52.037 -0.105 0.000 0.867 11 A CB -0.592 18.288 19.000 -0.200 0.000 0.888 11 A HN 0.370 nan 8.150 nan 0.000 0.487 12 G N -0.421 108.285 108.800 -0.156 0.000 2.404 12 G HA2 0.084 4.044 3.960 -0.000 0.000 0.215 12 G HA3 0.084 4.044 3.960 -0.000 0.000 0.215 12 G C 0.626 175.223 174.900 -0.505 0.000 1.174 12 G CA 0.859 45.800 45.100 -0.266 0.000 0.780 12 G HN 0.295 nan 8.290 nan 0.000 0.537 13 V N 1.841 121.623 119.914 -0.220 0.000 2.461 13 V HA 0.388 4.508 4.120 -0.000 0.000 0.275 13 V C 0.435 176.623 176.094 0.158 0.000 1.047 13 V CA 0.288 62.528 62.300 -0.101 0.000 0.955 13 V CB 0.491 32.298 31.823 -0.026 0.000 0.988 13 V HN 0.810 nan 8.190 nan 0.000 0.471 14 H N 2.639 121.849 119.070 0.233 0.000 3.651 14 H HA 0.320 4.876 4.556 -0.000 0.000 0.269 14 H C -0.051 175.544 175.328 0.446 0.000 1.108 14 H CA -0.707 55.539 56.048 0.330 0.000 1.173 14 H CB -0.226 29.654 29.762 0.196 0.000 2.066 14 H HN 0.449 nan 8.280 nan 0.000 0.867 15 F N 1.038 121.194 119.950 0.343 0.000 2.183 15 F HA 0.093 4.620 4.527 -0.000 0.000 0.318 15 F C 0.887 176.778 175.800 0.152 0.000 0.255 15 F CA 1.459 59.571 58.000 0.187 0.000 0.912 15 F CB -1.280 37.772 39.000 0.088 0.000 4.135 15 F HN 0.711 nan 8.300 nan 0.000 0.137 16 G N -0.097 108.933 108.800 0.384 0.000 2.301 16 G HA2 0.612 4.572 3.960 -0.000 0.000 0.290 16 G HA3 0.612 4.572 3.960 -0.000 0.000 0.290 16 G C -1.731 173.393 174.900 0.374 0.000 1.669 16 G CA -0.206 45.099 45.100 0.341 0.000 0.945 16 G HN 1.839 nan 8.290 nan 0.000 0.710 17 H N -0.963 118.136 119.070 0.048 0.000 2.928 17 H HA 0.832 5.388 4.556 -0.000 0.000 0.285 17 H C -0.067 175.050 175.328 -0.352 0.000 1.438 17 H CA -0.679 55.333 56.048 -0.061 0.000 1.176 17 H CB 0.928 30.691 29.762 0.002 0.000 1.864 17 H HN 0.767 nan 8.280 nan 0.000 0.567 18 Q N -1.244 118.374 119.800 -0.304 0.000 0.299 18 Q HA -0.186 4.154 4.340 -0.000 0.000 0.287 18 Q C -0.169 175.343 176.000 -0.813 0.000 1.090 18 Q CA 1.169 56.626 55.803 -0.576 0.000 0.220 18 Q CB -1.648 26.660 28.738 -0.717 0.000 5.642 18 Q HN 1.074 nan 8.270 nan 0.000 0.295 19 T N -1.487 112.750 114.554 -0.528 0.000 3.515 19 T HA 0.357 4.707 4.350 -0.000 0.000 0.306 19 T C -0.407 174.311 174.700 0.031 0.000 0.881 19 T CA 0.425 62.485 62.100 -0.067 0.000 0.930 19 T CB 0.343 69.206 68.868 -0.009 0.000 1.206 19 T HN 0.391 nan 8.240 nan 0.000 0.662 20 R N -0.128 120.166 120.500 -0.344 0.000 2.795 20 R HA 0.602 4.942 4.340 -0.000 0.000 0.268 20 R C -1.631 173.841 176.300 -1.379 0.000 1.041 20 R CA -0.771 54.822 56.100 -0.846 0.000 0.927 20 R CB 1.168 30.650 30.300 -1.364 0.000 1.235 20 R HN 0.196 nan 8.270 nan 0.000 0.463 21 Y N -0.999 118.887 120.300 -0.690 0.000 2.688 21 Y HA -0.205 4.345 4.550 -0.000 0.000 0.027 21 Y C -1.057 174.308 175.900 -0.890 0.000 1.920 21 Y CA 0.024 57.839 58.100 -0.476 0.000 1.290 21 Y CB -1.077 37.210 38.460 -0.289 0.000 1.952 21 Y HN 0.440 nan 8.280 nan 0.000 0.277 22 W N 1.675 123.049 121.300 0.124 0.000 3.040 22 W HA 0.660 5.320 4.660 -0.000 0.000 0.344 22 W C -0.608 175.950 176.519 0.066 0.000 1.201 22 W CA -0.894 56.479 57.345 0.047 0.000 1.119 22 W CB 2.669 32.109 29.460 -0.034 0.000 1.478 22 W HN 0.506 nan 8.180 nan 0.000 0.586 23 N N -0.003 118.865 118.700 0.280 0.000 2.405 23 N HA 0.279 5.019 4.740 -0.000 0.000 0.274 23 N C -2.186 173.415 175.510 0.151 0.000 1.170 23 N CA -1.072 52.074 53.050 0.161 0.000 0.848 23 N CB 2.607 41.157 38.487 0.106 0.000 1.629 23 N HN -0.118 nan 8.380 nan 0.000 0.481 24 P HA -0.089 nan 4.420 nan 0.000 0.226 24 P C -0.062 177.264 177.300 0.043 0.000 1.153 24 P CA 1.259 64.395 63.100 0.060 0.000 0.777 24 P CB 0.340 32.061 31.700 0.035 0.000 0.794 25 K N -1.386 119.056 120.400 0.069 0.000 2.438 25 K HA 0.268 4.587 4.320 -0.000 0.000 0.205 25 K C 1.574 178.280 176.600 0.176 0.000 1.033 25 K CA -0.219 56.113 56.287 0.075 0.000 1.089 25 K CB -0.146 32.407 32.500 0.088 0.000 0.857 25 K HN 0.197 nan 8.250 nan 0.000 0.522 26 M N 1.115 120.821 119.600 0.176 0.000 2.200 26 M HA -0.080 4.400 4.480 -0.000 0.000 0.265 26 M C 1.487 177.929 176.300 0.237 0.000 1.066 26 M CA 1.666 57.105 55.300 0.231 0.000 1.127 26 M CB 0.089 32.801 32.600 0.187 0.000 1.379 26 M HN -0.052 nan 8.290 nan 0.000 0.420 27 K N 0.230 120.724 120.400 0.157 0.000 2.113 27 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 27 K C -0.978 175.567 176.600 -0.092 0.000 1.047 27 K CA 1.695 58.019 56.287 0.061 0.000 0.928 27 K CB -1.172 31.319 32.500 -0.015 0.000 0.716 27 K HN 0.433 nan 8.250 nan 0.000 0.446 28 P HA -0.055 nan 4.420 nan 0.000 0.235 28 P C 0.492 177.489 177.300 -0.506 0.000 1.177 28 P CA 0.991 63.803 63.100 -0.480 0.000 0.785 28 P CB 0.164 31.432 31.700 -0.719 0.000 0.885 29 F N -0.387 119.524 119.950 -0.065 0.000 2.721 29 F HA 0.337 4.864 4.527 -0.000 0.000 0.301 29 F C 1.240 176.903 175.800 -0.229 0.000 1.096 29 F CA 0.033 57.963 58.000 -0.116 0.000 1.308 29 F CB 0.173 39.129 39.000 -0.073 0.000 1.086 29 F HN -0.265 nan 8.300 nan 0.000 0.587 30 I N -0.284 120.242 120.570 -0.074 0.000 2.569 30 I HA 0.255 4.425 4.170 -0.000 0.000 0.290 30 I C -0.891 175.153 176.117 -0.122 0.000 1.088 30 I CA -1.002 60.218 61.300 -0.134 0.000 1.047 30 I CB 1.849 39.894 38.000 0.075 0.000 1.237 30 I HN -0.308 nan 8.210 nan 0.000 0.421 31 F N 2.916 122.924 119.950 0.097 0.000 2.406 31 F HA 0.513 5.040 4.527 -0.000 0.000 0.327 31 F C 1.393 177.238 175.800 0.075 0.000 1.153 31 F CA -0.339 57.695 58.000 0.058 0.000 1.218 31 F CB 0.177 39.220 39.000 0.072 0.000 1.215 31 F HN 0.447 nan 8.300 nan 0.000 0.570 32 G N -0.235 108.693 108.800 0.214 0.000 2.553 32 G HA2 0.423 4.383 3.960 -0.000 0.000 0.278 32 G HA3 0.423 4.383 3.960 -0.000 0.000 0.278 32 G C -0.055 175.008 174.900 0.272 0.000 1.349 32 G CA -0.252 44.899 45.100 0.086 0.000 1.037 32 G HN 0.878 nan 8.290 nan 0.000 0.508 33 A N -0.245 122.779 122.820 0.341 0.000 2.640 33 A HA 0.208 4.528 4.320 -0.000 0.000 0.282 33 A C 2.136 179.843 177.584 0.204 0.000 1.357 33 A CA 0.076 52.364 52.037 0.420 0.000 0.946 33 A CB -0.296 19.047 19.000 0.571 0.000 1.065 33 A HN 0.543 nan 8.150 nan 0.000 0.541 34 R N 0.670 121.245 120.500 0.125 0.000 2.096 34 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 34 R C 0.595 176.934 176.300 0.065 0.000 1.127 34 R CA 2.038 58.175 56.100 0.061 0.000 0.968 34 R CB -1.256 29.058 30.300 0.023 0.000 0.861 34 R HN 0.592 nan 8.270 nan 0.000 0.440 35 N N 1.043 119.797 118.700 0.091 0.000 2.396 35 N HA -0.048 4.692 4.740 -0.000 0.000 0.180 35 N C -0.197 175.358 175.510 0.075 0.000 1.028 35 N CA 1.005 54.100 53.050 0.076 0.000 0.893 35 N CB 0.013 38.555 38.487 0.092 0.000 0.967 35 N HN 0.256 nan 8.380 nan 0.000 0.440 36 K N -1.190 119.270 120.400 0.101 0.000 3.368 36 K HA -0.087 4.233 4.320 -0.000 0.000 0.287 36 K C -1.502 175.160 176.600 0.102 0.000 1.316 36 K CA 0.063 56.407 56.287 0.095 0.000 0.841 36 K CB -1.754 30.782 32.500 0.061 0.000 1.492 36 K HN 0.097 nan 8.250 nan 0.000 0.511 37 V N 0.270 120.276 119.914 0.152 0.000 3.167 37 V HA 0.287 4.407 4.120 -0.000 0.000 0.293 37 V C -1.092 175.178 176.094 0.294 0.000 1.379 37 V CA -0.870 61.516 62.300 0.144 0.000 1.019 37 V CB 1.684 33.559 31.823 0.086 0.000 1.115 37 V HN 0.343 nan 8.190 nan 0.000 0.442 38 H N 4.456 123.620 119.070 0.157 0.000 2.551 38 H HA 0.662 5.218 4.556 -0.000 0.000 0.358 38 H C -0.574 174.869 175.328 0.193 0.000 1.151 38 H CA -0.468 55.701 56.048 0.202 0.000 1.374 38 H CB 1.384 31.240 29.762 0.157 0.000 1.473 38 H HN 0.477 nan 8.280 nan 0.000 0.574 39 I N 3.483 124.275 120.570 0.370 0.000 2.534 39 I HA 0.164 4.334 4.170 -0.000 0.000 0.288 39 I C 0.345 176.596 176.117 0.224 0.000 1.077 39 I CA -0.752 60.743 61.300 0.326 0.000 1.051 39 I CB 1.848 40.087 38.000 0.399 0.000 1.234 39 I HN 0.506 nan 8.210 nan 0.000 0.425 40 I N 2.418 122.979 120.570 -0.015 0.000 3.194 40 I HA 0.278 4.448 4.170 -0.000 0.000 0.283 40 I C 0.110 175.918 176.117 -0.514 0.000 1.199 40 I CA -0.198 60.901 61.300 -0.336 0.000 1.328 40 I CB 0.356 38.111 38.000 -0.409 0.000 1.404 40 I HN 0.464 nan 8.210 nan 0.000 0.618 41 N N 2.991 121.297 118.700 -0.658 0.000 2.468 41 N HA 0.212 4.952 4.740 -0.000 0.000 0.265 41 N C -0.310 175.277 175.510 0.129 0.000 1.199 41 N CA -0.075 52.616 53.050 -0.598 0.000 0.928 41 N CB 0.679 38.964 38.487 -0.335 0.000 1.059 41 N HN 0.491 nan 8.380 nan 0.000 0.467 42 L N 2.461 123.939 121.223 0.425 0.000 2.968 42 L HA 0.175 4.515 4.340 -0.000 0.000 0.235 42 L C 0.959 177.983 176.870 0.257 0.000 1.323 42 L CA 0.366 55.445 54.840 0.398 0.000 1.159 42 L CB -0.695 41.520 42.059 0.260 0.000 1.523 42 L HN 0.730 nan 8.230 nan 0.000 0.468 43 E N -3.209 117.124 120.200 0.222 0.000 2.321 43 E HA 0.055 4.405 4.350 -0.000 0.000 0.158 43 E C 0.522 177.221 176.600 0.164 0.000 0.877 43 E CA -0.099 56.409 56.400 0.180 0.000 1.344 43 E CB 0.106 29.922 29.700 0.194 0.000 1.630 43 E HN 0.062 nan 8.360 nan 0.000 0.669 44 K N 0.492 120.997 120.400 0.174 0.000 2.502 44 K HA 0.263 4.583 4.320 -0.000 0.000 0.211 44 K C 1.406 178.125 176.600 0.199 0.000 1.259 44 K CA 0.596 57.008 56.287 0.208 0.000 0.983 44 K CB 1.059 33.737 32.500 0.295 0.000 1.054 44 K HN -0.009 nan 8.250 nan 0.000 0.572 45 T N 1.096 115.776 114.554 0.209 0.000 2.937 45 T HA -0.002 4.348 4.350 -0.000 0.000 0.260 45 T C 1.905 176.775 174.700 0.284 0.000 1.051 45 T CA 0.900 63.147 62.100 0.246 0.000 1.141 45 T CB 0.189 69.267 68.868 0.349 0.000 0.879 45 T HN -0.159 nan 8.240 nan 0.000 0.459 46 V N 2.027 122.085 119.914 0.241 0.000 2.591 46 V HA -0.004 4.116 4.120 -0.000 0.000 0.249 46 V C -0.734 175.499 176.094 0.232 0.000 1.053 46 V CA 0.974 63.401 62.300 0.211 0.000 1.068 46 V CB -1.395 30.512 31.823 0.140 0.000 0.689 46 V HN 0.306 nan 8.190 nan 0.000 0.462 47 P HA -0.192 nan 4.420 nan 0.000 0.208 47 P C 2.011 179.472 177.300 0.268 0.000 1.189 47 P CA 1.777 65.004 63.100 0.213 0.000 0.931 47 P CB -0.165 31.650 31.700 0.192 0.000 0.783 48 M N -2.868 116.906 119.600 0.290 0.000 2.195 48 M HA -0.190 4.290 4.480 -0.000 0.000 0.260 48 M C 2.144 178.677 176.300 0.389 0.000 1.066 48 M CA 1.799 57.309 55.300 0.350 0.000 1.089 48 M CB -0.951 31.796 32.600 0.246 0.000 1.377 48 M HN -0.098 nan 8.290 nan 0.000 0.411 49 F N 1.879 121.981 119.950 0.253 0.000 2.051 49 F HA -0.236 4.291 4.527 -0.000 0.000 0.296 49 F C 2.144 178.035 175.800 0.153 0.000 1.122 49 F CA 1.760 59.910 58.000 0.250 0.000 1.201 49 F CB -0.290 38.834 39.000 0.207 0.000 0.978 49 F HN 0.146 nan 8.300 nan 0.000 0.472 50 N N 0.711 119.671 118.700 0.433 0.000 2.258 50 N HA -0.192 4.548 4.740 -0.000 0.000 0.187 50 N C 1.554 177.114 175.510 0.084 0.000 1.012 50 N CA 1.707 54.913 53.050 0.260 0.000 0.870 50 N CB -0.515 38.090 38.487 0.196 0.000 0.977 50 N HN 0.559 nan 8.380 nan 0.000 0.434 51 E N 0.486 120.732 120.200 0.077 0.000 2.112 51 E HA 0.091 4.441 4.350 -0.000 0.000 0.190 51 E C 1.667 178.093 176.600 -0.290 0.000 0.979 51 E CA 0.702 57.046 56.400 -0.093 0.000 0.814 51 E CB -0.058 29.686 29.700 0.073 0.000 0.762 51 E HN 0.315 nan 8.360 nan 0.000 0.460 52 A N 0.910 123.656 122.820 -0.122 0.000 2.259 52 A HA -0.077 4.243 4.320 -0.000 0.000 0.212 52 A C 1.731 179.113 177.584 -0.336 0.000 1.178 52 A CA 0.743 52.674 52.037 -0.176 0.000 0.734 52 A CB -0.426 18.492 19.000 -0.137 0.000 0.774 52 A HN 0.151 nan 8.150 nan 0.000 0.481 53 L N -2.564 118.488 121.223 -0.286 0.000 2.640 53 L HA 0.346 4.686 4.340 -0.000 0.000 0.230 53 L C 1.369 178.122 176.870 -0.196 0.000 1.123 53 L CA 0.610 55.305 54.840 -0.243 0.000 0.900 53 L CB 0.273 42.245 42.059 -0.144 0.000 1.146 53 L HN 0.333 nan 8.230 nan 0.000 0.484 54 A N -1.114 121.565 122.820 -0.235 0.000 2.574 54 A HA 0.253 4.573 4.320 -0.000 0.000 0.246 54 A C 0.846 178.263 177.584 -0.279 0.000 1.025 54 A CA -0.181 51.733 52.037 -0.206 0.000 1.043 54 A CB 0.413 19.313 19.000 -0.166 0.000 1.177 54 A HN 0.119 nan 8.150 nan 0.000 0.526 55 E N -0.625 119.352 120.200 -0.372 0.000 2.673 55 E HA 0.232 4.582 4.350 -0.000 0.000 0.215 55 E C 0.577 177.020 176.600 -0.262 0.000 0.935 55 E CA 0.070 56.185 56.400 -0.475 0.000 1.341 55 E CB 0.423 29.330 29.700 -1.322 0.000 1.277 55 E HN 0.531 nan 8.360 nan 0.000 0.667 56 L N 0.623 121.719 121.223 -0.212 0.000 2.667 56 L HA 0.241 4.581 4.340 -0.000 0.000 0.232 56 L C 0.688 177.487 176.870 -0.118 0.000 1.138 56 L CA 0.205 54.966 54.840 -0.131 0.000 0.921 56 L CB -0.095 41.866 42.059 -0.162 0.000 1.180 56 L HN -0.082 nan 8.230 nan 0.000 0.487 57 N N -0.444 118.182 118.700 -0.122 0.000 2.280 57 N HA -0.002 4.738 4.740 -0.000 0.000 0.192 57 N C 1.319 176.788 175.510 -0.068 0.000 1.109 57 N CA 0.203 53.194 53.050 -0.098 0.000 0.855 57 N CB 0.375 38.800 38.487 -0.104 0.000 0.974 57 N HN 0.032 nan 8.380 nan 0.000 0.482 58 K N 0.223 120.591 120.400 -0.054 0.000 2.354 58 K HA 0.267 4.587 4.320 -0.000 0.000 0.194 58 K C 1.280 177.880 176.600 0.001 0.000 1.045 58 K CA 0.328 56.602 56.287 -0.022 0.000 1.026 58 K CB 0.626 33.121 32.500 -0.008 0.000 0.866 58 K HN 0.371 nan 8.250 nan 0.000 0.530 59 I N -2.969 117.601 120.570 -0.000 0.000 3.883 59 I HA 0.291 4.461 4.170 -0.000 0.000 0.326 59 I C 1.495 177.599 176.117 -0.021 0.000 1.283 59 I CA 0.139 61.447 61.300 0.013 0.000 1.161 59 I CB 0.182 38.211 38.000 0.048 0.000 1.012 59 I HN -0.195 nan 8.210 nan 0.000 0.421 60 A N 1.414 124.210 122.820 -0.040 0.000 2.267 60 A HA 0.101 4.421 4.320 -0.000 0.000 0.213 60 A C 2.136 179.699 177.584 -0.035 0.000 1.192 60 A CA 0.804 52.811 52.037 -0.051 0.000 0.851 60 A CB -0.253 18.708 19.000 -0.065 0.000 0.881 60 A HN 0.511 nan 8.150 nan 0.000 0.494 61 S N -1.315 114.371 115.700 -0.024 0.000 2.540 61 S HA 0.210 4.680 4.470 -0.000 0.000 0.218 61 S C 1.099 175.697 174.600 -0.004 0.000 0.977 61 S CA -0.189 58.001 58.200 -0.015 0.000 0.918 61 S CB -0.090 63.101 63.200 -0.016 0.000 0.806 61 S HN 0.485 nan 8.310 nan 0.000 0.496 62 R N 0.663 121.163 120.500 -0.002 0.000 2.543 62 R HA 0.353 4.693 4.340 -0.000 0.000 0.323 62 R C -0.984 175.317 176.300 0.002 0.000 1.002 62 R CA -0.370 55.734 56.100 0.007 0.000 1.106 62 R CB 0.250 30.561 30.300 0.018 0.000 1.280 62 R HN 0.167 nan 8.270 nan 0.000 0.549 63 K N -0.760 119.635 120.400 -0.009 0.000 7.082 63 K HA -0.117 4.203 4.320 -0.000 0.000 0.594 63 K C -0.173 176.405 176.600 -0.036 0.000 2.575 63 K CA 0.914 57.191 56.287 -0.016 0.000 2.012 63 K CB -0.756 31.745 32.500 0.001 0.000 2.349 63 K HN 0.347 nan 8.250 nan 0.000 0.193 64 G N 1.772 110.529 108.800 -0.070 0.000 2.380 64 G HA2 0.418 4.378 3.960 -0.000 0.000 0.262 64 G HA3 0.418 4.378 3.960 -0.000 0.000 0.262 64 G C -0.149 174.651 174.900 -0.166 0.000 1.243 64 G CA -0.366 44.648 45.100 -0.142 0.000 0.865 64 G HN 0.479 nan 8.290 nan 0.000 0.513 65 K N 1.774 122.054 120.400 -0.199 0.000 2.614 65 K HA 0.099 4.419 4.320 -0.000 0.000 0.198 65 K C 0.234 176.725 176.600 -0.182 0.000 1.338 65 K CA -0.563 55.677 56.287 -0.078 0.000 1.066 65 K CB 0.594 33.148 32.500 0.091 0.000 1.119 65 K HN 0.374 nan 8.250 nan 0.000 0.609 66 I N 2.378 122.733 120.570 -0.358 0.000 2.845 66 I HA -0.037 4.133 4.170 -0.000 0.000 0.296 66 I C 0.098 175.943 176.117 -0.452 0.000 1.216 66 I CA 0.358 61.502 61.300 -0.258 0.000 1.438 66 I CB -0.541 37.379 38.000 -0.133 0.000 1.342 66 I HN 0.068 nan 8.210 nan 0.000 0.577 67 L N 7.072 128.124 121.223 -0.284 0.000 2.422 67 L HA 0.594 4.934 4.340 -0.000 0.000 0.264 67 L C -0.996 175.700 176.870 -0.290 0.000 0.984 67 L CA -0.264 54.350 54.840 -0.377 0.000 0.819 67 L CB 2.004 44.001 42.059 -0.103 0.000 1.330 67 L HN 0.360 nan 8.230 nan 0.000 0.410 68 F N 3.673 123.598 119.950 -0.041 0.000 2.457 68 F HA 0.854 5.381 4.527 -0.000 0.000 0.330 68 F C 0.085 175.898 175.800 0.022 0.000 1.069 68 F CA -0.913 57.107 58.000 0.034 0.000 1.009 68 F CB 1.850 40.908 39.000 0.095 0.000 1.276 68 F HN 0.390 nan 8.300 nan 0.000 0.492 69 V N -2.314 117.771 119.914 0.285 0.000 3.242 69 V HA 0.788 4.908 4.120 -0.000 0.000 0.298 69 V C 0.009 176.262 176.094 0.265 0.000 1.352 69 V CA -0.731 61.691 62.300 0.204 0.000 1.052 69 V CB 0.849 32.749 31.823 0.128 0.000 1.101 69 V HN 1.194 nan 8.190 nan 0.000 0.446 70 G N 0.736 109.698 108.800 0.271 0.000 2.162 70 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.260 70 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.260 70 G C 0.242 175.162 174.900 0.032 0.000 0.976 70 G CA 0.462 45.674 45.100 0.187 0.000 0.655 70 G HN 1.357 nan 8.290 nan 0.000 0.533 71 T N 2.285 116.900 114.554 0.102 0.000 2.889 71 T HA 0.485 4.835 4.350 -0.000 0.000 0.291 71 T C 0.571 175.302 174.700 0.051 0.000 0.995 71 T CA -0.483 61.676 62.100 0.097 0.000 1.092 71 T CB 1.368 70.366 68.868 0.217 0.000 0.954 71 T HN 0.174 nan 8.240 nan 0.000 0.506 72 K N 2.693 123.105 120.400 0.019 0.000 2.489 72 K HA 0.062 4.382 4.320 -0.000 0.000 0.278 72 K C 1.307 177.927 176.600 0.034 0.000 1.000 72 K CA 0.205 56.493 56.287 0.001 0.000 1.012 72 K CB 0.490 32.985 32.500 -0.009 0.000 0.903 72 K HN 0.571 nan 8.250 nan 0.000 0.485 73 R N 0.739 121.257 120.500 0.031 0.000 2.193 73 R HA -0.004 4.336 4.340 -0.000 0.000 0.213 73 R C 0.274 176.592 176.300 0.030 0.000 1.055 73 R CA 0.858 56.990 56.100 0.054 0.000 0.995 73 R CB 0.314 30.658 30.300 0.074 0.000 0.893 73 R HN 0.535 nan 8.270 nan 0.000 0.459 74 A N 0.710 123.538 122.820 0.013 0.000 2.702 74 A HA 0.730 5.050 4.320 -0.000 0.000 0.305 74 A C -0.868 176.713 177.584 -0.005 0.000 1.213 74 A CA -0.361 51.679 52.037 0.004 0.000 0.745 74 A CB 0.975 19.976 19.000 0.002 0.000 1.161 74 A HN 0.189 nan 8.150 nan 0.000 0.445 75 A N 0.411 123.228 122.820 -0.005 0.000 2.536 75 A HA 0.856 5.176 4.320 -0.000 0.000 0.293 75 A C 0.089 177.666 177.584 -0.011 0.000 1.119 75 A CA 0.386 52.415 52.037 -0.014 0.000 0.654 75 A CB 0.556 19.542 19.000 -0.024 0.000 1.291 75 A HN 1.303 nan 8.150 nan 0.000 0.439 76 S N -0.914 114.776 115.700 -0.017 0.000 3.053 76 S HA 0.227 4.697 4.470 -0.000 0.000 0.255 76 S C 0.300 174.891 174.600 -0.015 0.000 0.976 76 S CA 0.674 58.866 58.200 -0.014 0.000 1.159 76 S CB -0.148 63.044 63.200 -0.013 0.000 1.110 76 S HN 0.803 nan 8.310 nan 0.000 0.633 77 E N -0.211 119.975 120.200 -0.023 0.000 2.673 77 E HA 0.402 4.752 4.350 -0.000 0.000 0.215 77 E C 0.421 176.998 176.600 -0.039 0.000 0.935 77 E CA -0.163 56.221 56.400 -0.028 0.000 1.341 77 E CB -0.013 29.661 29.700 -0.043 0.000 1.277 77 E HN 0.285 nan 8.360 nan 0.000 0.667 78 A N 2.189 124.988 122.820 -0.035 0.000 2.520 78 A HA 0.231 4.551 4.320 -0.000 0.000 0.235 78 A C 1.810 179.362 177.584 -0.054 0.000 1.065 78 A CA 0.315 52.328 52.037 -0.041 0.000 0.764 78 A CB 0.397 19.389 19.000 -0.013 0.000 1.002 78 A HN 0.541 nan 8.150 nan 0.000 0.502 79 V N 1.392 121.220 119.914 -0.144 0.000 2.357 79 V HA -0.426 3.694 4.120 -0.000 0.000 0.257 79 V C 2.114 178.033 176.094 -0.291 0.000 1.082 79 V CA 2.734 64.790 62.300 -0.407 0.000 1.078 79 V CB -1.468 29.896 31.823 -0.765 0.000 0.663 79 V HN 1.077 nan 8.190 nan 0.000 0.455 80 K N 1.079 121.582 120.400 0.172 0.000 2.009 80 K HA -0.239 4.081 4.320 -0.000 0.000 0.210 80 K C 1.834 178.633 176.600 0.332 0.000 1.049 80 K CA 2.193 58.831 56.287 0.585 0.000 0.929 80 K CB -0.905 31.805 32.500 0.350 0.000 0.714 80 K HN 0.592 nan 8.250 nan 0.000 0.440 81 D N 1.235 121.704 120.400 0.115 0.000 2.224 81 D HA -0.039 4.601 4.640 -0.000 0.000 0.205 81 D C 2.071 178.397 176.300 0.044 0.000 0.965 81 D CA 1.137 55.169 54.000 0.054 0.000 0.852 81 D CB -0.010 40.798 40.800 0.013 0.000 0.947 81 D HN 0.439 nan 8.370 nan 0.000 0.494 82 A N 1.544 124.370 122.820 0.011 0.000 1.933 82 A HA -0.008 4.312 4.320 -0.000 0.000 0.218 82 A C 2.253 179.827 177.584 -0.017 0.000 1.175 82 A CA 1.888 53.911 52.037 -0.023 0.000 0.628 82 A CB -0.397 18.551 19.000 -0.086 0.000 0.814 82 A HN 0.266 nan 8.150 nan 0.000 0.444 83 A N -0.737 122.121 122.820 0.063 0.000 1.858 83 A HA 0.385 4.705 4.320 -0.000 0.000 0.215 83 A C 1.063 178.736 177.584 0.148 0.000 1.320 83 A CA 0.790 52.905 52.037 0.130 0.000 0.601 83 A CB -0.873 18.377 19.000 0.417 0.000 0.976 83 A HN 0.901 nan 8.150 nan 0.000 0.470 84 L N 0.189 121.588 121.223 0.294 0.000 3.895 84 L HA -0.211 4.129 4.340 -0.000 0.000 0.511 84 L C -0.285 176.674 176.870 0.149 0.000 1.222 84 L CA 0.105 55.078 54.840 0.221 0.000 0.739 84 L CB -2.250 39.861 42.059 0.087 0.000 1.425 84 L HN 0.340 nan 8.230 nan 0.000 0.817 85 S N -1.807 113.994 115.700 0.169 0.000 2.720 85 S HA 0.428 4.898 4.470 -0.000 0.000 0.287 85 S C 0.484 175.103 174.600 0.032 0.000 1.168 85 S CA -0.344 57.888 58.200 0.053 0.000 0.832 85 S CB 1.894 65.085 63.200 -0.015 0.000 1.166 85 S HN 0.304 nan 8.310 nan 0.000 0.493 86 C N 0.489 119.778 119.300 -0.018 0.000 2.697 86 C HA 0.264 4.724 4.460 -0.000 0.000 0.267 86 C C 0.987 175.922 174.990 -0.091 0.000 1.278 86 C CA -0.051 58.958 59.018 -0.015 0.000 1.708 86 C CB -1.683 26.051 27.740 -0.009 0.000 1.860 86 C HN 0.818 nan 8.230 nan 0.000 0.589 87 D N -0.448 119.830 120.400 -0.205 0.000 2.500 87 D HA 0.078 4.718 4.640 -0.000 0.000 0.218 87 D C 0.411 176.293 176.300 -0.697 0.000 1.140 87 D CA 0.373 54.170 54.000 -0.338 0.000 0.830 87 D CB 0.303 40.967 40.800 -0.226 0.000 1.055 87 D HN 0.510 nan 8.370 nan 0.000 0.512 88 Q N 0.163 119.545 119.800 -0.697 0.000 2.337 88 Q HA 0.518 4.858 4.340 -0.000 0.000 0.270 88 Q C -1.068 174.207 176.000 -1.209 0.000 1.043 88 Q CA -0.702 54.575 55.803 -0.877 0.000 0.794 88 Q CB 2.224 30.746 28.738 -0.361 0.000 1.281 88 Q HN -0.060 nan 8.270 nan 0.000 0.446 89 F N 0.637 119.798 119.950 -1.315 0.000 2.746 89 F HA 0.690 5.217 4.527 -0.000 0.000 0.378 89 F C -0.535 173.985 175.800 -2.134 0.000 1.165 89 F CA -1.337 55.807 58.000 -1.425 0.000 1.089 89 F CB 1.032 39.657 39.000 -0.625 0.000 1.439 89 F HN 0.369 nan 8.300 nan 0.000 0.516 90 F N -0.195 119.682 119.950 -0.121 0.000 2.604 90 F HA 0.622 5.149 4.527 -0.000 0.000 0.316 90 F C -1.125 174.675 175.800 0.001 0.000 1.136 90 F CA -0.976 56.985 58.000 -0.065 0.000 0.989 90 F CB 1.933 40.968 39.000 0.058 0.000 1.258 90 F HN 0.029 nan 8.300 nan 0.000 0.451 91 V N 2.450 122.486 119.914 0.203 0.000 2.482 91 V HA 0.328 4.448 4.120 -0.000 0.000 0.295 91 V C -0.633 175.626 176.094 0.274 0.000 1.026 91 V CA -0.868 61.547 62.300 0.193 0.000 0.856 91 V CB 1.817 33.685 31.823 0.075 0.000 1.001 91 V HN 0.872 nan 8.190 nan 0.000 0.424 92 N N 1.806 120.674 118.700 0.279 0.000 2.197 92 N HA 0.117 4.857 4.740 -0.000 0.000 0.228 92 N C 0.678 176.323 175.510 0.225 0.000 1.212 92 N CA -0.201 52.997 53.050 0.247 0.000 0.883 92 N CB 0.408 39.033 38.487 0.230 0.000 1.107 92 N HN 0.715 nan 8.380 nan 0.000 0.519 93 H N 1.809 120.943 119.070 0.107 0.000 2.507 93 H HA 0.289 4.845 4.556 -0.000 0.000 0.294 93 H C -0.012 175.386 175.328 0.116 0.000 1.064 93 H CA -0.297 55.805 56.048 0.089 0.000 1.138 93 H CB -0.254 29.558 29.762 0.083 0.000 1.515 93 H HN -0.042 nan 8.280 nan 0.000 0.547 94 R N -1.363 119.225 120.500 0.147 0.000 3.797 94 R HA -0.259 4.081 4.340 -0.000 0.000 0.502 94 R C -0.695 175.793 176.300 0.314 0.000 0.241 94 R CA 1.067 57.281 56.100 0.191 0.000 1.568 94 R CB -1.648 28.706 30.300 0.090 0.000 1.016 94 R HN 0.435 nan 8.270 nan 0.000 0.558 95 W N 1.015 122.424 121.300 0.181 0.000 3.097 95 W HA 0.602 5.262 4.660 0.000 0.000 0.335 95 W C -1.327 175.235 176.519 0.072 0.000 1.114 95 W CA -1.020 56.391 57.345 0.110 0.000 1.231 95 W CB 0.905 30.426 29.460 0.101 0.000 1.388 95 W HN 0.397 nan 8.180 nan 0.000 0.485 96 L N 7.021 128.429 121.223 0.308 0.000 2.319 96 L HA 0.611 4.951 4.340 -0.000 0.000 0.281 96 L C 1.150 178.005 176.870 -0.025 0.000 1.005 96 L CA -0.150 54.739 54.840 0.081 0.000 0.828 96 L CB 0.989 43.099 42.059 0.085 0.000 1.227 96 L HN 0.777 nan 8.230 nan 0.000 0.415 97 G N 3.287 111.968 108.800 -0.199 0.000 2.578 97 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.284 97 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.284 97 G C 0.086 174.642 174.900 -0.574 0.000 1.283 97 G CA -0.125 44.804 45.100 -0.284 0.000 0.944 97 G HN 0.996 nan 8.290 nan 0.000 0.558 98 G N -2.873 105.762 108.800 -0.276 0.000 2.605 98 G HA2 0.752 4.712 3.960 -0.000 0.000 0.296 98 G HA3 0.752 4.712 3.960 -0.000 0.000 0.296 98 G C 0.033 175.093 174.900 0.267 0.000 1.304 98 G CA 0.078 45.097 45.100 -0.135 0.000 0.941 98 G HN 0.976 nan 8.290 nan 0.000 0.475 99 M N 0.449 120.349 119.600 0.500 0.000 2.477 99 M HA 0.171 4.651 4.480 -0.000 0.000 0.457 99 M C 0.821 177.363 176.300 0.402 0.000 1.097 99 M CA 0.194 55.777 55.300 0.472 0.000 1.005 99 M CB 0.529 33.457 32.600 0.547 0.000 2.114 99 M HN 0.329 nan 8.290 nan 0.000 0.710 100 L N 0.147 121.556 121.223 0.310 0.000 2.567 100 L HA 0.150 4.490 4.340 -0.000 0.000 0.225 100 L C 1.893 178.831 176.870 0.113 0.000 1.119 100 L CA 1.172 56.038 54.840 0.044 0.000 0.871 100 L CB -0.075 41.997 42.059 0.022 0.000 1.036 100 L HN 0.406 nan 8.230 nan 0.000 0.459 101 T N -7.181 107.497 114.554 0.206 0.000 3.010 101 T HA 0.040 4.390 4.350 -0.000 0.000 0.252 101 T C 1.494 176.319 174.700 0.208 0.000 0.963 101 T CA -0.241 61.968 62.100 0.182 0.000 0.952 101 T CB -0.190 68.742 68.868 0.107 0.000 1.182 101 T HN -0.086 nan 8.240 nan 0.000 0.495 102 N N 0.617 119.445 118.700 0.212 0.000 2.609 102 N HA -0.045 4.695 4.740 -0.000 0.000 0.190 102 N C 1.140 176.810 175.510 0.267 0.000 1.157 102 N CA 0.248 53.418 53.050 0.200 0.000 0.918 102 N CB -0.495 38.097 38.487 0.175 0.000 0.978 102 N HN 0.602 nan 8.380 nan 0.000 0.448 103 W N 1.746 123.089 121.300 0.071 0.000 2.279 103 W HA -0.325 4.335 4.660 -0.000 0.000 0.298 103 W C 1.401 177.939 176.519 0.031 0.000 1.228 103 W CA 1.170 58.544 57.345 0.048 0.000 1.230 103 W CB 0.068 29.555 29.460 0.045 0.000 1.138 103 W HN 0.159 nan 8.180 nan 0.000 0.532 104 K N -1.091 119.410 120.400 0.169 0.000 2.127 104 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 104 K C 1.795 178.369 176.600 -0.043 0.000 1.047 104 K CA 2.376 58.687 56.287 0.040 0.000 0.927 104 K CB -0.341 32.203 32.500 0.072 0.000 0.716 104 K HN 0.148 nan 8.250 nan 0.000 0.450 105 T N -0.783 113.760 114.554 -0.018 0.000 3.138 105 T HA 0.033 4.383 4.350 -0.000 0.000 0.245 105 T C 1.813 176.474 174.700 -0.064 0.000 0.982 105 T CA 0.049 62.131 62.100 -0.030 0.000 1.134 105 T CB -0.055 68.825 68.868 0.019 0.000 1.032 105 T HN -0.150 nan 8.240 nan 0.000 0.442 106 V N 2.701 122.610 119.914 -0.008 0.000 2.363 106 V HA -0.259 3.861 4.120 -0.000 0.000 0.254 106 V C 2.699 178.668 176.094 -0.209 0.000 1.074 106 V CA 1.985 64.287 62.300 0.002 0.000 1.069 106 V CB -0.620 31.331 31.823 0.214 0.000 0.659 106 V HN 0.243 nan 8.190 nan 0.000 0.455 107 R N 0.508 120.687 120.500 -0.536 0.000 2.062 107 R HA -0.157 4.183 4.340 -0.000 0.000 0.231 107 R C 2.229 178.261 176.300 -0.446 0.000 1.136 107 R CA 1.815 57.386 56.100 -0.882 0.000 0.948 107 R CB -0.710 28.829 30.300 -1.268 0.000 0.845 107 R HN 0.520 nan 8.270 nan 0.000 0.430 108 Q N -0.299 119.318 119.800 -0.305 0.000 2.124 108 Q HA 0.023 4.363 4.340 -0.000 0.000 0.202 108 Q C 2.066 177.987 176.000 -0.132 0.000 0.977 108 Q CA 1.995 57.687 55.803 -0.185 0.000 0.850 108 Q CB -0.188 28.468 28.738 -0.136 0.000 0.901 108 Q HN 0.237 nan 8.270 nan 0.000 0.429 109 S N 0.207 115.838 115.700 -0.115 0.000 2.507 109 S HA -0.028 4.442 4.470 -0.000 0.000 0.235 109 S C 1.657 176.229 174.600 -0.046 0.000 0.988 109 S CA 1.059 59.224 58.200 -0.058 0.000 0.944 109 S CB -0.242 62.945 63.200 -0.022 0.000 0.762 109 S HN 0.576 nan 8.310 nan 0.000 0.526 110 I N -3.323 117.202 120.570 -0.076 0.000 4.032 110 I HA 0.302 4.472 4.170 -0.000 0.000 0.313 110 I C 1.406 177.484 176.117 -0.065 0.000 1.272 110 I CA -0.044 61.227 61.300 -0.049 0.000 1.307 110 I CB 0.017 37.996 38.000 -0.036 0.000 1.155 110 I HN -0.102 nan 8.210 nan 0.000 0.431 111 K N 1.920 122.265 120.400 -0.092 0.000 2.366 111 K HA 0.033 4.353 4.320 -0.000 0.000 0.198 111 K C 2.016 178.570 176.600 -0.076 0.000 1.044 111 K CA 0.655 56.889 56.287 -0.087 0.000 0.973 111 K CB -0.397 32.042 32.500 -0.101 0.000 0.767 111 K HN 0.407 nan 8.250 nan 0.000 0.475 112 R N 1.155 121.614 120.500 -0.068 0.000 2.070 112 R HA -0.034 4.306 4.340 -0.000 0.000 0.233 112 R C 2.147 178.415 176.300 -0.053 0.000 1.137 112 R CA 1.100 57.168 56.100 -0.053 0.000 0.945 112 R CB -0.272 30.005 30.300 -0.037 0.000 0.845 112 R HN 0.077 nan 8.270 nan 0.000 0.430 113 L N 0.713 121.911 121.223 -0.042 0.000 2.093 113 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 113 L C 2.526 179.350 176.870 -0.077 0.000 1.085 113 L CA 1.076 55.895 54.840 -0.035 0.000 0.755 113 L CB -0.301 41.756 42.059 -0.004 0.000 0.904 113 L HN 0.105 nan 8.230 nan 0.000 0.435 114 K N 0.206 120.560 120.400 -0.077 0.000 2.283 114 K HA -0.146 4.174 4.320 -0.000 0.000 0.202 114 K C 1.542 178.072 176.600 -0.117 0.000 1.048 114 K CA 1.134 57.368 56.287 -0.088 0.000 0.948 114 K CB -0.179 32.276 32.500 -0.076 0.000 0.742 114 K HN 0.286 nan 8.250 nan 0.000 0.458 115 D N -0.089 120.236 120.400 -0.125 0.000 2.162 115 D HA -0.087 4.553 4.640 -0.000 0.000 0.203 115 D C 1.665 177.828 176.300 -0.229 0.000 0.967 115 D CA 0.838 54.753 54.000 -0.141 0.000 0.840 115 D CB 0.013 40.746 40.800 -0.111 0.000 0.972 115 D HN 0.214 nan 8.370 nan 0.000 0.482 116 L N 1.113 122.144 121.223 -0.320 0.000 2.362 116 L HA -0.075 4.264 4.340 -0.000 0.000 0.219 116 L C 2.119 178.396 176.870 -0.987 0.000 1.134 116 L CA 0.635 55.069 54.840 -0.676 0.000 0.807 116 L CB -0.360 41.351 42.059 -0.580 0.000 0.927 116 L HN -0.034 nan 8.230 nan 0.000 0.447 117 E N -0.145 119.760 120.200 -0.492 0.000 2.209 117 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 117 E C 1.932 178.388 176.600 -0.239 0.000 0.993 117 E CA 1.843 58.061 56.400 -0.304 0.000 0.819 117 E CB -0.095 29.510 29.700 -0.158 0.000 0.745 117 E HN 0.627 nan 8.360 nan 0.000 0.477 118 T N -2.898 111.513 114.554 -0.238 0.000 2.990 118 T HA 0.060 4.410 4.350 -0.000 0.000 0.249 118 T C 1.673 176.300 174.700 -0.121 0.000 1.039 118 T CA -0.188 61.830 62.100 -0.137 0.000 1.036 118 T CB 0.244 69.049 68.868 -0.104 0.000 0.994 118 T HN -0.147 nan 8.240 nan 0.000 0.489 119 Q N 2.013 121.697 119.800 -0.193 0.000 2.226 119 Q HA 0.059 4.399 4.340 -0.000 0.000 0.204 119 Q C 2.524 178.532 176.000 0.014 0.000 0.975 119 Q CA 1.549 57.290 55.803 -0.104 0.000 0.866 119 Q CB -0.680 27.972 28.738 -0.142 0.000 0.915 119 Q HN 0.588 nan 8.270 nan 0.000 0.440 120 S N 0.479 116.181 115.700 0.003 0.000 2.387 120 S HA -0.180 4.290 4.470 -0.000 0.000 0.230 120 S C 1.539 176.174 174.600 0.057 0.000 1.035 120 S CA 1.168 59.438 58.200 0.116 0.000 1.014 120 S CB -0.132 63.132 63.200 0.106 0.000 0.836 120 S HN 0.398 nan 8.310 nan 0.000 0.466 121 Q N 0.751 120.557 119.800 0.010 0.000 2.432 121 Q HA 0.096 4.436 4.340 -0.000 0.000 0.205 121 Q C 0.520 176.524 176.000 0.007 0.000 0.945 121 Q CA 0.624 56.430 55.803 0.004 0.000 0.924 121 Q CB -0.195 28.535 28.738 -0.013 0.000 1.016 121 Q HN 0.545 nan 8.270 nan 0.000 0.503 122 D N -0.303 120.103 120.400 0.010 0.000 2.349 122 D HA 0.129 4.769 4.640 -0.000 0.000 0.214 122 D C 0.935 177.252 176.300 0.029 0.000 1.063 122 D CA 0.673 54.681 54.000 0.013 0.000 0.847 122 D CB 0.694 41.497 40.800 0.006 0.000 0.933 122 D HN 0.348 nan 8.370 nan 0.000 0.513 123 G N 1.074 109.901 108.800 0.045 0.000 2.162 123 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.260 123 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.260 123 G C 1.083 176.022 174.900 0.065 0.000 0.976 123 G CA 0.943 46.073 45.100 0.049 0.000 0.655 123 G HN 0.389 nan 8.290 nan 0.000 0.533 124 T N -1.652 112.957 114.554 0.092 0.000 3.044 124 T HA 0.412 4.762 4.350 -0.000 0.000 0.260 124 T C 1.124 175.926 174.700 0.170 0.000 1.019 124 T CA 0.735 62.893 62.100 0.096 0.000 0.921 124 T CB -0.096 68.816 68.868 0.073 0.000 1.053 124 T HN 0.345 nan 8.240 nan 0.000 0.533 125 F N 1.577 121.524 119.950 -0.005 0.000 2.693 125 F HA 0.431 4.958 4.527 -0.000 0.000 0.303 125 F C 0.611 176.409 175.800 -0.003 0.000 1.097 125 F CA -0.175 57.822 58.000 -0.004 0.000 1.330 125 F CB 0.640 39.636 39.000 -0.005 0.000 1.067 125 F HN 0.133 nan 8.300 nan 0.000 0.565 126 D N -0.276 120.176 120.400 0.088 0.000 2.640 126 D HA 0.018 4.658 4.640 -0.000 0.000 0.282 126 D C -0.080 176.231 176.300 0.017 0.000 1.558 126 D CA 0.053 54.071 54.000 0.030 0.000 0.820 126 D CB 0.477 41.319 40.800 0.070 0.000 1.243 126 D HN 0.315 nan 8.370 nan 0.000 0.456 127 K N 0.946 121.356 120.400 0.017 0.000 2.107 127 K HA 0.566 4.886 4.320 -0.000 0.000 0.251 127 K C 0.645 177.241 176.600 -0.008 0.000 1.012 127 K CA -0.421 55.872 56.287 0.010 0.000 0.920 127 K CB 1.660 34.170 32.500 0.016 0.000 1.033 127 K HN -0.118 nan 8.250 nan 0.000 0.478 128 L N -1.761 119.459 121.223 -0.005 0.000 1.535 128 L HA -0.294 4.046 4.340 -0.000 0.000 0.352 128 L C 0.499 177.360 176.870 -0.015 0.000 1.047 128 L CA 0.737 55.571 54.840 -0.010 0.000 1.223 128 L CB -1.778 40.274 42.059 -0.012 0.000 0.517 128 L HN 1.155 nan 8.230 nan 0.000 0.233 129 T N -1.827 112.717 114.554 -0.016 0.000 2.716 129 T HA 0.043 4.393 4.350 -0.000 0.000 0.335 129 T C 0.959 175.645 174.700 -0.023 0.000 1.081 129 T CA 0.619 62.709 62.100 -0.017 0.000 1.073 129 T CB 0.414 69.273 68.868 -0.015 0.000 0.993 129 T HN 0.638 nan 8.240 nan 0.000 0.547 130 K N 0.365 120.752 120.400 -0.021 0.000 2.209 130 K HA -0.057 4.263 4.320 -0.000 0.000 0.204 130 K C 1.685 178.265 176.600 -0.032 0.000 1.048 130 K CA 0.865 57.137 56.287 -0.024 0.000 0.940 130 K CB -0.045 32.444 32.500 -0.018 0.000 0.729 130 K HN 0.442 nan 8.250 nan 0.000 0.451 131 K N 1.259 121.641 120.400 -0.030 0.000 2.668 131 K HA -0.037 4.283 4.320 -0.000 0.000 0.204 131 K C 0.416 176.988 176.600 -0.046 0.000 1.016 131 K CA 0.744 57.011 56.287 -0.033 0.000 1.131 131 K CB 0.065 32.550 32.500 -0.025 0.000 0.891 131 K HN 0.390 nan 8.250 nan 0.000 0.499 132 E N -1.770 118.393 120.200 -0.061 0.000 2.932 132 E HA 0.076 4.426 4.350 -0.000 0.000 0.275 132 E C 1.384 177.918 176.600 -0.110 0.000 1.151 132 E CA 0.369 56.723 56.400 -0.076 0.000 1.978 132 E CB -0.390 29.279 29.700 -0.053 0.000 2.499 132 E HN 0.081 nan 8.360 nan 0.000 1.028 133 A N 1.584 124.354 122.820 -0.084 0.000 1.933 133 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 133 A C 2.040 179.551 177.584 -0.122 0.000 1.175 133 A CA 1.277 53.260 52.037 -0.090 0.000 0.628 133 A CB -0.494 18.481 19.000 -0.043 0.000 0.814 133 A HN 0.162 nan 8.150 nan 0.000 0.444 134 L N -1.911 119.255 121.223 -0.095 0.000 2.554 134 L HA 0.138 4.478 4.340 -0.000 0.000 0.225 134 L C 2.327 179.135 176.870 -0.102 0.000 1.104 134 L CA 0.394 55.186 54.840 -0.080 0.000 0.866 134 L CB -0.210 41.822 42.059 -0.045 0.000 1.047 134 L HN 0.379 nan 8.230 nan 0.000 0.468 135 M N 0.310 119.830 119.600 -0.133 0.000 2.236 135 M HA -0.050 4.430 4.480 -0.000 0.000 0.266 135 M C 2.239 178.419 176.300 -0.199 0.000 1.070 135 M CA 1.778 57.000 55.300 -0.129 0.000 1.137 135 M CB -0.192 32.342 32.600 -0.110 0.000 1.378 135 M HN -0.004 nan 8.290 nan 0.000 0.426 136 R N -0.922 119.343 120.500 -0.392 0.000 2.100 136 R HA 0.005 4.345 4.340 -0.000 0.000 0.220 136 R C 2.081 177.972 176.300 -0.680 0.000 1.091 136 R CA 1.690 57.352 56.100 -0.731 0.000 0.986 136 R CB -0.796 28.640 30.300 -1.439 0.000 0.888 136 R HN 0.574 nan 8.270 nan 0.000 0.444 137 T N 0.087 114.377 114.554 -0.439 0.000 2.665 137 T HA -0.270 4.080 4.350 -0.000 0.000 0.268 137 T C 1.938 176.662 174.700 0.041 0.000 1.035 137 T CA 1.468 63.586 62.100 0.030 0.000 1.151 137 T CB -0.310 68.593 68.868 0.059 0.000 0.862 137 T HN 0.241 nan 8.240 nan 0.000 0.438 138 R N 2.029 122.513 120.500 -0.026 0.000 2.096 138 R HA -0.168 4.172 4.340 -0.000 0.000 0.229 138 R C 2.790 179.107 176.300 0.028 0.000 1.134 138 R CA 2.118 58.219 56.100 0.001 0.000 0.917 138 R CB -0.419 29.873 30.300 -0.013 0.000 0.832 138 R HN 0.751 nan 8.270 nan 0.000 0.430 139 E N 0.226 120.440 120.200 0.024 0.000 2.267 139 E HA -0.226 4.124 4.350 -0.000 0.000 0.197 139 E C 1.914 178.570 176.600 0.093 0.000 0.998 139 E CA 1.293 57.726 56.400 0.055 0.000 0.830 139 E CB -0.193 29.531 29.700 0.040 0.000 0.751 139 E HN 0.473 nan 8.360 nan 0.000 0.491 140 L N 0.901 122.205 121.223 0.135 0.000 2.265 140 L HA 0.005 4.345 4.340 -0.000 0.000 0.195 140 L C 2.158 179.101 176.870 0.122 0.000 1.083 140 L CA 0.686 55.635 54.840 0.182 0.000 0.798 140 L CB 0.114 42.405 42.059 0.386 0.000 0.989 140 L HN -0.186 nan 8.230 nan 0.000 0.472 141 E N 0.457 120.740 120.200 0.138 0.000 2.267 141 E HA -0.246 4.104 4.350 -0.000 0.000 0.197 141 E C 0.949 177.551 176.600 0.004 0.000 0.998 141 E CA 0.921 57.361 56.400 0.065 0.000 0.830 141 E CB -0.275 29.474 29.700 0.081 0.000 0.751 141 E HN 0.376 nan 8.360 nan 0.000 0.491 142 K N 0.639 121.043 120.400 0.007 0.000 3.129 142 K HA 0.221 4.541 4.320 -0.000 0.000 0.224 142 K C 0.643 177.223 176.600 -0.034 0.000 1.249 142 K CA -0.076 56.181 56.287 -0.051 0.000 1.177 142 K CB 0.080 32.575 32.500 -0.008 0.000 1.393 142 K HN 0.061 nan 8.250 nan 0.000 0.459 143 L N -0.744 120.454 121.223 -0.042 0.000 2.678 143 L HA 0.189 4.529 4.340 -0.000 0.000 0.187 143 L C 1.089 177.935 176.870 -0.040 0.000 1.073 143 L CA 0.152 55.028 54.840 0.059 0.000 0.883 143 L CB 0.364 42.487 42.059 0.108 0.000 1.501 143 L HN 0.185 nan 8.230 nan 0.000 0.488 144 E N 1.409 121.592 120.200 -0.029 0.000 2.331 144 E HA -0.225 4.125 4.350 -0.000 0.000 0.199 144 E C 1.538 178.085 176.600 -0.088 0.000 1.008 144 E CA 1.243 57.621 56.400 -0.035 0.000 0.843 144 E CB -0.316 29.372 29.700 -0.020 0.000 0.761 144 E HN 0.624 nan 8.360 nan 0.000 0.507 145 N N 0.469 119.058 118.700 -0.186 0.000 2.049 145 N HA -0.213 4.527 4.740 -0.000 0.000 0.198 145 N C 1.386 176.813 175.510 -0.139 0.000 1.030 145 N CA 2.088 55.024 53.050 -0.191 0.000 0.870 145 N CB -0.319 38.003 38.487 -0.275 0.000 1.045 145 N HN 0.019 nan 8.380 nan 0.000 0.434 146 S N -0.681 114.937 115.700 -0.138 0.000 2.631 146 S HA 0.265 4.735 4.470 -0.000 0.000 0.246 146 S C 1.550 176.218 174.600 0.113 0.000 1.068 146 S CA -0.549 57.661 58.200 0.016 0.000 0.995 146 S CB 0.335 63.582 63.200 0.078 0.000 0.944 146 S HN 0.107 nan 8.310 nan 0.000 0.529 147 L N 2.658 123.942 121.223 0.102 0.000 2.456 147 L HA 0.069 4.409 4.340 -0.000 0.000 0.224 147 L C 2.186 179.100 176.870 0.074 0.000 1.148 147 L CA 0.978 55.898 54.840 0.133 0.000 0.825 147 L CB -0.613 41.556 42.059 0.184 0.000 0.937 147 L HN 0.423 nan 8.230 nan 0.000 0.450 148 G N -0.461 108.367 108.800 0.046 0.000 2.547 148 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.221 148 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.221 148 G C 1.411 176.323 174.900 0.020 0.000 1.140 148 G CA 0.708 45.821 45.100 0.022 0.000 0.760 148 G HN 0.542 nan 8.290 nan 0.000 0.583 149 G N -0.247 108.605 108.800 0.086 0.000 2.848 149 G HA2 0.151 4.111 3.960 -0.000 0.000 0.208 149 G HA3 0.151 4.111 3.960 -0.000 0.000 0.208 149 G C 1.415 176.217 174.900 -0.163 0.000 1.152 149 G CA 0.206 45.335 45.100 0.048 0.000 0.789 149 G HN 0.474 nan 8.290 nan 0.000 0.531 150 I N -0.879 119.631 120.570 -0.100 0.000 3.228 150 I HA 0.156 4.326 4.170 -0.000 0.000 0.279 150 I C 1.938 177.994 176.117 -0.102 0.000 1.221 150 I CA 0.430 61.658 61.300 -0.119 0.000 1.458 150 I CB 0.245 38.216 38.000 -0.049 0.000 1.105 150 I HN 0.035 nan 8.210 nan 0.000 0.445 151 K N 0.071 120.417 120.400 -0.090 0.000 2.404 151 K HA 0.083 4.403 4.320 -0.000 0.000 0.194 151 K C -0.167 176.355 176.600 -0.131 0.000 1.023 151 K CA 0.314 56.552 56.287 -0.082 0.000 1.094 151 K CB 0.382 32.849 32.500 -0.055 0.000 0.841 151 K HN 0.243 nan 8.250 nan 0.000 0.523 152 D N 0.804 121.078 120.400 -0.211 0.000 2.623 152 D HA 0.096 4.736 4.640 -0.000 0.000 0.252 152 D C -0.531 175.365 176.300 -0.673 0.000 1.294 152 D CA 0.065 53.891 54.000 -0.290 0.000 0.824 152 D CB 0.553 41.251 40.800 -0.171 0.000 1.070 152 D HN 0.108 nan 8.370 nan 0.000 0.487 153 M N 0.136 119.362 119.600 -0.623 0.000 2.197 153 M HA 0.459 4.939 4.480 -0.000 0.000 0.301 153 M C 0.442 176.584 176.300 -0.263 0.000 0.987 153 M CA -0.526 54.307 55.300 -0.779 0.000 0.921 153 M CB 1.975 34.176 32.600 -0.664 0.000 1.569 153 M HN -0.040 nan 8.290 nan 0.000 0.431 154 G N 2.908 111.614 108.800 -0.156 0.000 2.545 154 G HA2 0.239 4.199 3.960 -0.000 0.000 0.212 154 G HA3 0.239 4.199 3.960 -0.000 0.000 0.212 154 G C 0.535 175.482 174.900 0.079 0.000 1.144 154 G CA 0.477 45.571 45.100 -0.010 0.000 0.813 154 G HN 0.812 nan 8.290 nan 0.000 0.531 155 G N -0.484 108.354 108.800 0.063 0.000 2.468 155 G HA2 0.509 4.469 3.960 -0.000 0.000 0.264 155 G HA3 0.509 4.469 3.960 -0.000 0.000 0.264 155 G C -0.750 174.187 174.900 0.061 0.000 1.460 155 G CA -0.391 44.764 45.100 0.092 0.000 1.060 155 G HN 0.291 nan 8.290 nan 0.000 0.543 156 L N 0.468 121.704 121.223 0.022 0.000 2.466 156 L HA 0.393 4.733 4.340 -0.000 0.000 0.258 156 L C -2.343 174.513 176.870 -0.023 0.000 0.973 156 L CA -1.770 53.026 54.840 -0.073 0.000 0.826 156 L CB 3.135 45.094 42.059 -0.165 0.000 1.372 156 L HN 0.371 nan 8.230 nan 0.000 0.409 157 P HA 0.217 nan 4.420 nan 0.000 0.280 157 P C -1.008 176.300 177.300 0.013 0.000 1.272 157 P CA -0.307 62.792 63.100 -0.001 0.000 0.819 157 P CB 1.506 33.200 31.700 -0.011 0.000 1.122 158 D N -0.999 119.424 120.400 0.039 0.000 2.398 158 D HA 0.350 4.990 4.640 -0.000 0.000 0.210 158 D C 0.428 176.809 176.300 0.134 0.000 1.094 158 D CA 0.324 54.363 54.000 0.066 0.000 0.839 158 D CB 1.027 41.858 40.800 0.050 0.000 0.963 158 D HN 0.440 nan 8.370 nan 0.000 0.506 159 A N 0.414 123.336 122.820 0.169 0.000 2.586 159 A HA 0.602 4.922 4.320 -0.000 0.000 0.290 159 A C -2.005 175.713 177.584 0.224 0.000 1.086 159 A CA -0.573 51.628 52.037 0.272 0.000 0.665 159 A CB 1.094 20.317 19.000 0.373 0.000 1.279 159 A HN 0.027 nan 8.150 nan 0.000 0.423 160 L N 1.068 122.385 121.223 0.157 0.000 2.454 160 L HA 0.476 4.816 4.340 -0.000 0.000 0.258 160 L C -1.250 175.644 176.870 0.041 0.000 1.025 160 L CA 0.301 55.222 54.840 0.136 0.000 0.901 160 L CB 0.565 42.645 42.059 0.035 0.000 1.210 160 L HN 0.572 nan 8.230 nan 0.000 0.457 161 F N 2.556 122.702 119.950 0.328 0.000 2.456 161 F HA 0.554 5.081 4.527 -0.000 0.000 0.358 161 F C 0.645 176.463 175.800 0.030 0.000 1.095 161 F CA -0.340 57.727 58.000 0.112 0.000 1.216 161 F CB 1.084 39.977 39.000 -0.179 0.000 1.125 161 F HN 0.177 nan 8.300 nan 0.000 0.549 162 V N 2.372 122.342 119.914 0.093 0.000 3.012 162 V HA 0.463 4.583 4.120 -0.000 0.000 0.307 162 V C -0.430 175.670 176.094 0.010 0.000 1.166 162 V CA -0.866 61.473 62.300 0.066 0.000 0.974 162 V CB 1.803 33.671 31.823 0.075 0.000 1.040 162 V HN 0.675 nan 8.190 nan 0.000 0.428 163 I N 0.983 121.551 120.570 -0.004 0.000 3.603 163 I HA 0.396 4.566 4.170 -0.000 0.000 0.297 163 I C 0.068 176.173 176.117 -0.020 0.000 1.269 163 I CA 0.846 62.128 61.300 -0.030 0.000 1.361 163 I CB -0.100 37.876 38.000 -0.040 0.000 1.063 163 I HN 0.795 nan 8.210 nan 0.000 0.448 164 D N 0.504 120.908 120.400 0.007 0.000 2.575 164 D HA 0.438 5.078 4.640 -0.000 0.000 0.250 164 D C 0.085 176.396 176.300 0.019 0.000 1.279 164 D CA -0.010 54.003 54.000 0.021 0.000 0.925 164 D CB 2.065 42.892 40.800 0.044 0.000 1.261 164 D HN 0.089 nan 8.370 nan 0.000 0.567 165 A N 1.766 124.551 122.820 -0.057 0.000 2.390 165 A HA 0.063 4.383 4.320 -0.000 0.000 0.232 165 A C 1.161 178.578 177.584 -0.278 0.000 1.233 165 A CA 0.037 51.964 52.037 -0.183 0.000 0.907 165 A CB 0.359 19.268 19.000 -0.153 0.000 0.967 165 A HN 0.330 nan 8.150 nan 0.000 0.512 166 D N -0.801 119.560 120.400 -0.065 0.000 2.277 166 D HA -0.089 4.551 4.640 -0.000 0.000 0.208 166 D C 1.456 177.822 176.300 0.112 0.000 0.962 166 D CA 1.365 55.417 54.000 0.087 0.000 0.865 166 D CB 0.056 40.906 40.800 0.083 0.000 0.939 166 D HN 0.747 nan 8.370 nan 0.000 0.510 167 H N 0.866 119.878 119.070 -0.097 0.000 2.320 167 H HA 0.074 4.630 4.556 -0.000 0.000 0.309 167 H C 0.301 175.518 175.328 -0.185 0.000 1.057 167 H CA 0.739 56.752 56.048 -0.058 0.000 1.374 167 H CB 0.210 29.956 29.762 -0.025 0.000 1.421 167 H HN -0.191 nan 8.280 nan 0.000 0.532 168 E N -0.008 119.968 120.200 -0.374 0.000 2.229 168 E HA 0.169 4.519 4.350 -0.000 0.000 0.283 168 E C -0.477 175.716 176.600 -0.678 0.000 1.030 168 E CA 0.128 56.274 56.400 -0.424 0.000 0.836 168 E CB 0.284 29.981 29.700 -0.005 0.000 1.068 168 E HN 0.546 nan 8.360 nan 0.000 0.401 169 H N 4.274 123.229 119.070 -0.192 0.000 3.881 169 H HA 0.081 4.637 4.556 -0.000 0.000 0.266 169 H C 1.035 176.234 175.328 -0.215 0.000 1.153 169 H CA -0.009 55.940 56.048 -0.165 0.000 1.181 169 H CB 0.356 30.023 29.762 -0.158 0.000 1.555 169 H HN 0.451 nan 8.280 nan 0.000 0.800 170 I N 1.152 121.566 120.570 -0.261 0.000 2.226 170 I HA -0.153 4.017 4.170 -0.000 0.000 0.245 170 I C 2.675 178.650 176.117 -0.235 0.000 1.100 170 I CA 1.385 62.394 61.300 -0.485 0.000 1.374 170 I CB -1.229 36.032 38.000 -1.232 0.000 1.057 170 I HN 0.078 nan 8.210 nan 0.000 0.413 171 A N 1.611 124.420 122.820 -0.017 0.000 1.883 171 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 171 A C 2.138 179.725 177.584 0.006 0.000 1.186 171 A CA 1.425 53.527 52.037 0.108 0.000 0.624 171 A CB -0.622 18.423 19.000 0.074 0.000 0.822 171 A HN 0.316 nan 8.150 nan 0.000 0.444 172 I N -0.646 119.911 120.570 -0.022 0.000 3.111 172 I HA -0.048 4.122 4.170 -0.000 0.000 0.272 172 I C 1.971 178.081 176.117 -0.011 0.000 1.268 172 I CA 1.328 62.628 61.300 0.001 0.000 1.467 172 I CB -0.996 37.073 38.000 0.116 0.000 1.087 172 I HN 0.482 nan 8.210 nan 0.000 0.467 173 K N 1.165 121.546 120.400 -0.032 0.000 2.409 173 K HA 0.008 4.328 4.320 -0.000 0.000 0.237 173 K C 1.882 178.460 176.600 -0.038 0.000 1.083 173 K CA 0.004 56.264 56.287 -0.047 0.000 0.914 173 K CB 0.020 32.475 32.500 -0.075 0.000 1.300 173 K HN -0.092 nan 8.250 nan 0.000 0.454 174 E N 0.038 120.207 120.200 -0.052 0.000 2.130 174 E HA -0.157 4.193 4.350 -0.000 0.000 0.196 174 E C 0.394 177.024 176.600 0.049 0.000 0.998 174 E CA 1.249 57.646 56.400 -0.006 0.000 0.806 174 E CB 0.000 29.689 29.700 -0.018 0.000 0.738 174 E HN 0.417 nan 8.360 nan 0.000 0.459 175 A N 0.091 122.956 122.820 0.076 0.000 2.833 175 A HA 0.200 4.520 4.320 -0.000 0.000 0.293 175 A C 0.378 177.964 177.584 0.003 0.000 1.338 175 A CA -0.340 51.738 52.037 0.067 0.000 0.959 175 A CB 0.141 19.216 19.000 0.125 0.000 1.094 175 A HN 0.155 nan 8.150 nan 0.000 0.569 176 N N -1.100 117.593 118.700 -0.012 0.000 1.885 176 N HA -0.010 4.730 4.740 -0.000 0.000 0.229 176 N C 0.745 176.240 175.510 -0.026 0.000 1.411 176 N CA 0.212 53.242 53.050 -0.034 0.000 0.790 176 N CB 0.035 38.492 38.487 -0.050 0.000 1.064 176 N HN 0.567 nan 8.380 nan 0.000 0.492 177 N N 0.820 119.510 118.700 -0.016 0.000 2.171 177 N HA -0.042 4.698 4.740 -0.000 0.000 0.184 177 N C 1.601 177.106 175.510 -0.009 0.000 1.021 177 N CA 0.712 53.755 53.050 -0.012 0.000 0.854 177 N CB 0.275 38.757 38.487 -0.008 0.000 0.994 177 N HN -0.037 nan 8.380 nan 0.000 0.426 178 L N 0.115 121.334 121.223 -0.007 0.000 2.093 178 L HA 0.057 4.397 4.340 -0.000 0.000 0.208 178 L C 1.436 178.296 176.870 -0.017 0.000 1.085 178 L CA 1.744 56.577 54.840 -0.013 0.000 0.755 178 L CB -0.546 41.502 42.059 -0.019 0.000 0.904 178 L HN 0.389 nan 8.230 nan 0.000 0.435 179 G N -1.671 107.117 108.800 -0.021 0.000 2.176 179 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.232 179 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.232 179 G C 0.361 175.243 174.900 -0.029 0.000 0.986 179 G CA 0.051 45.135 45.100 -0.026 0.000 0.643 179 G HN 0.163 nan 8.290 nan 0.000 0.522 180 I N 2.898 123.453 120.570 -0.025 0.000 2.618 180 I HA 0.203 4.373 4.170 -0.000 0.000 0.284 180 I C -1.363 174.723 176.117 -0.051 0.000 1.146 180 I CA -2.055 59.236 61.300 -0.014 0.000 1.425 180 I CB -0.009 37.988 38.000 -0.005 0.000 1.383 180 I HN 0.020 nan 8.210 nan 0.000 0.562 181 P HA 0.207 nan 4.420 nan 0.000 0.275 181 P C -0.703 176.317 177.300 -0.467 0.000 1.228 181 P CA -0.173 62.792 63.100 -0.225 0.000 0.786 181 P CB 1.299 32.946 31.700 -0.088 0.000 0.927 182 V N -0.078 119.346 119.914 -0.816 0.000 2.628 182 V HA 0.670 4.790 4.120 -0.000 0.000 0.306 182 V C -1.027 174.264 176.094 -1.337 0.000 1.045 182 V CA -0.867 60.975 62.300 -0.764 0.000 0.905 182 V CB 1.342 32.935 31.823 -0.383 0.000 0.997 182 V HN 0.205 nan 8.190 nan 0.000 0.436 183 F N 3.162 122.847 119.950 -0.441 0.000 2.460 183 F HA 0.952 5.479 4.527 -0.000 0.000 0.341 183 F C 0.436 176.046 175.800 -0.317 0.000 1.130 183 F CA 0.111 57.814 58.000 -0.493 0.000 0.962 183 F CB 1.835 40.222 39.000 -1.023 0.000 1.171 183 F HN 1.069 nan 8.300 nan 0.000 0.436 184 A N 3.489 126.212 122.820 -0.161 0.000 2.557 184 A HA 0.975 5.295 4.320 -0.000 0.000 0.292 184 A C -1.284 176.219 177.584 -0.135 0.000 1.139 184 A CA -0.711 51.238 52.037 -0.147 0.000 0.665 184 A CB 1.812 20.700 19.000 -0.188 0.000 1.285 184 A HN 0.781 nan 8.150 nan 0.000 0.433 185 I N -2.803 117.702 120.570 -0.108 0.000 3.244 185 I HA 0.783 4.953 4.170 -0.000 0.000 0.314 185 I C -0.709 175.377 176.117 -0.052 0.000 1.342 185 I CA -1.223 60.022 61.300 -0.090 0.000 0.925 185 I CB 1.619 39.578 38.000 -0.069 0.000 1.321 185 I HN 1.064 nan 8.210 nan 0.000 0.500 186 V N -1.823 118.077 119.914 -0.022 0.000 3.156 186 V HA 0.570 4.690 4.120 -0.000 0.000 0.311 186 V C -0.334 175.791 176.094 0.052 0.000 1.208 186 V CA -0.094 62.209 62.300 0.005 0.000 1.063 186 V CB 1.779 33.594 31.823 -0.013 0.000 1.098 186 V HN 0.983 nan 8.190 nan 0.000 0.452 187 D N -0.031 120.383 120.400 0.024 0.000 2.328 187 D HA -0.003 4.637 4.640 -0.000 0.000 0.221 187 D C 0.877 176.920 176.300 -0.429 0.000 1.072 187 D CA 1.020 55.041 54.000 0.033 0.000 0.850 187 D CB -0.198 40.633 40.800 0.052 0.000 0.922 187 D HN 1.761 nan 8.370 nan 0.000 0.516 188 T N -1.871 112.509 114.554 -0.291 0.000 4.131 188 T HA -0.210 4.140 4.350 -0.000 0.000 0.347 188 T C 0.127 174.704 174.700 -0.205 0.000 0.755 188 T CA 0.761 62.706 62.100 -0.257 0.000 1.936 188 T CB -2.645 66.039 68.868 -0.306 0.000 1.861 188 T HN 0.284 nan 8.240 nan 0.000 0.863 189 N N -0.801 117.812 118.700 -0.146 0.000 2.036 189 N HA 0.270 5.010 4.740 -0.000 0.000 0.228 189 N C -0.544 174.929 175.510 -0.061 0.000 1.368 189 N CA 0.095 53.087 53.050 -0.098 0.000 0.846 189 N CB 1.695 40.160 38.487 -0.036 0.000 1.145 189 N HN 0.615 nan 8.380 nan 0.000 0.502 190 S N 0.030 115.703 115.700 -0.045 0.000 2.667 190 S HA 0.407 4.877 4.470 -0.000 0.000 0.292 190 S C -1.304 173.309 174.600 0.022 0.000 1.126 190 S CA -0.761 57.434 58.200 -0.008 0.000 0.881 190 S CB 1.948 65.144 63.200 -0.006 0.000 1.132 190 S HN -0.002 nan 8.310 nan 0.000 0.492 191 D N 2.541 122.967 120.400 0.044 0.000 2.348 191 D HA 0.335 4.975 4.640 -0.000 0.000 0.253 191 D C -2.576 173.747 176.300 0.038 0.000 1.161 191 D CA -0.956 53.095 54.000 0.085 0.000 0.876 191 D CB 0.128 40.982 40.800 0.090 0.000 1.160 191 D HN 0.063 nan 8.370 nan 0.000 0.459 192 P HA -0.039 nan 4.420 nan 0.000 0.260 192 P C 0.003 177.209 177.300 -0.157 0.000 1.185 192 P CA 0.179 63.194 63.100 -0.141 0.000 0.763 192 P CB 0.570 32.047 31.700 -0.371 0.000 0.776 193 D N 1.837 122.165 120.400 -0.121 0.000 2.317 193 D HA 0.063 4.703 4.640 -0.000 0.000 0.211 193 D C 1.148 177.339 176.300 -0.182 0.000 0.966 193 D CA 1.043 54.977 54.000 -0.110 0.000 0.876 193 D CB 0.202 40.959 40.800 -0.072 0.000 0.927 193 D HN 0.428 nan 8.370 nan 0.000 0.519 194 G N -0.543 108.126 108.800 -0.218 0.000 2.682 194 G HA2 0.488 4.448 3.960 -0.000 0.000 0.300 194 G HA3 0.488 4.448 3.960 -0.000 0.000 0.300 194 G C -0.455 174.268 174.900 -0.295 0.000 1.391 194 G CA -0.657 44.288 45.100 -0.258 0.000 0.990 194 G HN 0.021 nan 8.290 nan 0.000 0.501 195 V N -1.024 118.699 119.914 -0.318 0.000 4.415 195 V HA 0.260 4.380 4.120 -0.000 0.000 0.719 195 V C -0.159 175.790 176.094 -0.241 0.000 2.114 195 V CA -0.542 61.534 62.300 -0.374 0.000 3.163 195 V CB -0.384 30.968 31.823 -0.786 0.000 1.047 195 V HN 0.525 nan 8.190 nan 0.000 0.650 196 D N 1.186 121.451 120.400 -0.226 0.000 2.237 196 D HA 0.212 4.852 4.640 -0.000 0.000 0.267 196 D C 1.182 177.219 176.300 -0.438 0.000 1.226 196 D CA 1.087 54.859 54.000 -0.380 0.000 0.947 196 D CB 0.140 40.734 40.800 -0.343 0.000 0.941 196 D HN 0.449 nan 8.370 nan 0.000 0.333 197 F N 0.595 120.684 119.950 0.231 0.000 2.717 197 F HA 0.202 4.729 4.527 -0.000 0.000 0.297 197 F C 0.922 176.845 175.800 0.205 0.000 1.113 197 F CA -0.488 57.622 58.000 0.184 0.000 1.319 197 F CB -0.114 38.970 39.000 0.140 0.000 1.097 197 F HN -0.189 nan 8.300 nan 0.000 0.595 198 V N 3.972 124.053 119.914 0.278 0.000 2.872 198 V HA 0.131 4.251 4.120 -0.000 0.000 0.307 198 V C 0.457 176.550 176.094 -0.001 0.000 1.072 198 V CA -0.739 61.587 62.300 0.043 0.000 1.148 198 V CB 0.502 32.342 31.823 0.030 0.000 0.954 198 V HN 0.225 nan 8.190 nan 0.000 0.490 199 I N 4.158 124.706 120.570 -0.038 0.000 3.078 199 I HA 0.614 4.784 4.170 -0.000 0.000 0.318 199 I C -2.356 173.695 176.117 -0.110 0.000 1.016 199 I CA -2.729 58.576 61.300 0.009 0.000 1.130 199 I CB 0.614 38.696 38.000 0.136 0.000 1.397 199 I HN 0.382 nan 8.210 nan 0.000 0.570 200 P HA 0.016 nan 4.420 nan 0.000 0.269 200 P C -0.069 177.159 177.300 -0.120 0.000 1.205 200 P CA 0.083 63.051 63.100 -0.220 0.000 0.780 200 P CB 0.120 31.735 31.700 -0.142 0.000 0.858 201 G N 1.654 110.390 108.800 -0.106 0.000 2.265 201 G HA2 0.123 4.083 3.960 -0.000 0.000 0.240 201 G HA3 0.123 4.083 3.960 -0.000 0.000 0.240 201 G C -0.490 174.455 174.900 0.075 0.000 1.270 201 G CA -0.055 45.031 45.100 -0.023 0.000 0.901 201 G HN 0.612 nan 8.290 nan 0.000 0.507 202 N N 1.459 120.232 118.700 0.121 0.000 2.697 202 N HA 0.064 4.804 4.740 -0.000 0.000 0.271 202 N C 0.249 175.798 175.510 0.066 0.000 1.149 202 N CA -0.670 52.499 53.050 0.198 0.000 0.939 202 N CB 2.078 40.614 38.487 0.080 0.000 1.534 202 N HN 0.435 nan 8.380 nan 0.000 0.556 203 D N 0.810 121.256 120.400 0.076 0.000 2.117 203 D HA -0.082 4.558 4.640 -0.000 0.000 0.197 203 D C -0.516 175.722 176.300 -0.103 0.000 0.987 203 D CA 1.584 55.585 54.000 0.001 0.000 0.829 203 D CB 0.474 41.316 40.800 0.070 0.000 0.961 203 D HN 0.526 nan 8.370 nan 0.000 0.460 204 D N -1.888 118.389 120.400 -0.205 0.000 2.599 204 D HA 0.584 5.224 4.640 -0.000 0.000 0.252 204 D C -1.342 174.701 176.300 -0.429 0.000 1.232 204 D CA -0.367 53.489 54.000 -0.239 0.000 0.819 204 D CB 2.520 43.214 40.800 -0.176 0.000 1.401 204 D HN 0.063 nan 8.370 nan 0.000 0.429 205 A N 0.738 123.205 122.820 -0.588 0.000 2.581 205 A HA 0.309 4.629 4.320 -0.000 0.000 0.309 205 A C -0.405 176.670 177.584 -0.848 0.000 1.022 205 A CA -0.617 50.617 52.037 -1.338 0.000 0.833 205 A CB -0.128 18.125 19.000 -1.246 0.000 1.208 205 A HN 0.506 nan 8.150 nan 0.000 0.388 206 I N -1.429 118.664 120.570 -0.795 0.000 4.018 206 I HA 0.399 4.569 4.170 -0.000 0.000 0.337 206 I C 0.904 177.046 176.117 0.041 0.000 1.327 206 I CA -0.090 61.102 61.300 -0.179 0.000 1.100 206 I CB 0.235 38.214 38.000 -0.034 0.000 1.025 206 I HN 0.430 nan 8.210 nan 0.000 0.396 207 R N 1.032 121.634 120.500 0.170 0.000 2.565 207 R HA 0.499 4.839 4.340 -0.000 0.000 0.347 207 R C 0.864 177.307 176.300 0.238 0.000 1.010 207 R CA 0.714 56.971 56.100 0.261 0.000 1.126 207 R CB 1.367 31.884 30.300 0.360 0.000 1.331 207 R HN 0.504 nan 8.270 nan 0.000 0.552 208 A N -0.186 122.700 122.820 0.110 0.000 2.083 208 A HA 0.147 4.466 4.320 -0.000 0.000 0.210 208 A C 1.733 179.390 177.584 0.121 0.000 2.137 208 A CA 0.138 52.267 52.037 0.153 0.000 1.008 208 A CB -0.371 18.683 19.000 0.089 0.000 1.306 208 A HN -0.068 nan 8.150 nan 0.000 0.632 209 V N 0.840 120.732 119.914 -0.038 0.000 2.237 209 V HA -0.219 3.901 4.120 -0.000 0.000 0.245 209 V C 2.610 178.731 176.094 0.045 0.000 1.046 209 V CA 2.682 64.967 62.300 -0.025 0.000 1.007 209 V CB -1.570 30.187 31.823 -0.110 0.000 0.638 209 V HN 0.587 nan 8.190 nan 0.000 0.445 210 T N 0.604 115.156 114.554 -0.004 0.000 2.929 210 T HA -0.133 4.217 4.350 -0.000 0.000 0.271 210 T C 1.774 176.526 174.700 0.086 0.000 1.085 210 T CA 1.478 63.594 62.100 0.026 0.000 1.125 210 T CB -0.273 68.594 68.868 -0.001 0.000 0.874 210 T HN 0.292 nan 8.240 nan 0.000 0.494 211 L N -0.332 120.978 121.223 0.145 0.000 2.209 211 L HA 0.210 4.550 4.340 -0.000 0.000 0.207 211 L C 1.935 178.991 176.870 0.309 0.000 1.094 211 L CA 1.310 56.274 54.840 0.207 0.000 0.790 211 L CB -0.521 41.676 42.059 0.230 0.000 0.932 211 L HN 0.199 nan 8.230 nan 0.000 0.447 212 Y N -0.491 119.907 120.300 0.163 0.000 2.457 212 Y HA -0.086 4.464 4.550 -0.000 0.000 0.292 212 Y C 2.101 177.978 175.900 -0.038 0.000 1.125 212 Y CA 1.051 59.194 58.100 0.072 0.000 1.254 212 Y CB -0.052 38.420 38.460 0.019 0.000 1.012 212 Y HN 0.154 nan 8.280 nan 0.000 0.555 213 L N -0.877 120.423 121.223 0.129 0.000 2.064 213 L HA -0.325 4.014 4.340 -0.000 0.000 0.216 213 L C 2.669 179.503 176.870 -0.060 0.000 1.077 213 L CA 1.520 56.373 54.840 0.021 0.000 0.766 213 L CB -1.599 40.473 42.059 0.022 0.000 0.890 213 L HN 0.363 nan 8.230 nan 0.000 0.435 214 G N 0.119 108.885 108.800 -0.056 0.000 2.491 214 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.218 214 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.218 214 G C 1.353 176.121 174.900 -0.219 0.000 1.180 214 G CA 0.759 45.801 45.100 -0.096 0.000 0.774 214 G HN 0.518 nan 8.290 nan 0.000 0.562 215 A N -0.618 121.960 122.820 -0.404 0.000 2.233 215 A HA 0.535 4.855 4.320 -0.000 0.000 0.230 215 A C 1.207 178.297 177.584 -0.824 0.000 1.347 215 A CA 1.068 52.661 52.037 -0.740 0.000 1.087 215 A CB -0.231 17.923 19.000 -1.411 0.000 0.871 215 A HN 0.984 nan 8.150 nan 0.000 0.519 216 V N -3.215 116.405 119.914 -0.490 0.000 3.079 216 V HA 0.149 4.269 4.120 -0.000 0.000 0.231 216 V C 1.831 177.748 176.094 -0.295 0.000 1.692 216 V CA 1.143 63.181 62.300 -0.438 0.000 1.037 216 V CB -0.765 30.774 31.823 -0.475 0.000 1.015 216 V HN 0.472 nan 8.190 nan 0.000 0.431 217 A N 0.161 122.852 122.820 -0.214 0.000 2.066 217 A HA 0.503 4.823 4.320 -0.000 0.000 0.218 217 A C 1.889 179.402 177.584 -0.118 0.000 1.157 217 A CA 2.245 54.203 52.037 -0.131 0.000 0.670 217 A CB -0.279 18.672 19.000 -0.081 0.000 0.804 217 A HN 1.323 nan 8.150 nan 0.000 0.453 218 A N -1.617 121.119 122.820 -0.139 0.000 2.340 218 A HA 0.225 4.545 4.320 -0.000 0.000 0.213 218 A C 1.943 179.449 177.584 -0.129 0.000 1.299 218 A CA 1.194 53.164 52.037 -0.112 0.000 0.994 218 A CB -0.533 18.412 19.000 -0.092 0.000 1.132 218 A HN 0.585 nan 8.150 nan 0.000 0.519 219 T N -2.842 111.606 114.554 -0.175 0.000 3.055 219 T HA 0.040 4.390 4.350 -0.000 0.000 0.265 219 T C 1.344 175.946 174.700 -0.164 0.000 1.111 219 T CA 1.578 63.568 62.100 -0.183 0.000 1.118 219 T CB 0.047 68.766 68.868 -0.248 0.000 0.909 219 T HN 0.052 nan 8.240 nan 0.000 0.501 220 V N 0.169 119.983 119.914 -0.166 0.000 3.455 220 V HA 0.351 4.471 4.120 -0.000 0.000 0.250 220 V C 2.603 178.623 176.094 -0.122 0.000 1.230 220 V CA 0.198 62.411 62.300 -0.144 0.000 1.105 220 V CB -0.219 31.501 31.823 -0.173 0.000 0.850 220 V HN 0.308 nan 8.190 nan 0.000 0.461 221 R N 0.484 120.914 120.500 -0.117 0.000 2.236 221 R HA -0.011 4.329 4.340 -0.000 0.000 0.208 221 R C 0.621 176.876 176.300 -0.075 0.000 1.036 221 R CA 0.803 56.846 56.100 -0.094 0.000 1.001 221 R CB 0.418 30.671 30.300 -0.079 0.000 0.896 221 R HN 0.477 nan 8.270 nan 0.000 0.464 222 E N -2.423 117.730 120.200 -0.078 0.000 2.367 222 E HA 0.431 4.781 4.350 -0.000 0.000 0.273 222 E C -0.373 176.184 176.600 -0.072 0.000 0.903 222 E CA -0.083 56.278 56.400 -0.065 0.000 0.764 222 E CB 1.977 31.644 29.700 -0.055 0.000 1.252 222 E HN 0.002 nan 8.360 nan 0.000 0.446 223 G N 2.882 111.646 108.800 -0.061 0.000 3.845 223 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.198 223 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.198 223 G C 0.655 175.527 174.900 -0.047 0.000 0.890 223 G CA 0.305 45.368 45.100 -0.062 0.000 0.885 223 G HN 0.405 nan 8.290 nan 0.000 0.407 224 R N 0.119 120.595 120.500 -0.041 0.000 2.425 224 R HA 0.312 4.652 4.340 -0.000 0.000 0.299 224 R C -0.033 176.250 176.300 -0.029 0.000 0.830 224 R CA 0.512 56.593 56.100 -0.030 0.000 1.052 224 R CB 0.341 30.627 30.300 -0.024 0.000 1.747 224 R HN 0.272 nan 8.270 nan 0.000 0.472 225 S N 0.000 115.678 115.700 -0.037 0.000 2.498 225 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 225 S CA 0.000 58.178 58.200 -0.036 0.000 1.107 225 S CB 0.000 63.170 63.200 -0.051 0.000 0.593 225 S HN 0.000 nan 8.310 nan 0.000 0.517