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 3e3g_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDKIKQLFAN NYSWAQRMXX XXXXXXXXXX XXQTPHYLWI ACSDSRVPAE DATA SEQUENCE KLTNLEPGEL FVHRNVANQV IHTDFNCLSV VQYAVDVLKI EHIIICGHTN DATA SEQUENCE CGGIHAAMAD KDLGLINNWL LHIRDIWFKH GHLLGKLSPE KRADMLTKIN DATA SEQUENCE VAEQVYNLGR TSIVKSAWER GQKLSLHGWV YDVNDGFLVD QGVMATSRET DATA SEQUENCE LEISYRNAIA RLSILDEENI L 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 0.000 176.318 176.300 0.031 0.000 1.140 1 M CA 0.000 55.316 55.300 0.026 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 D N 0.867 121.280 120.400 0.023 0.000 2.183 2 D HA 0.007 4.647 4.640 -0.000 0.000 0.203 2 D C 1.651 177.969 176.300 0.030 0.000 0.969 2 D CA 1.346 55.361 54.000 0.025 0.000 0.842 2 D CB 0.277 41.086 40.800 0.016 0.000 0.957 2 D HN 0.256 nan 8.370 nan 0.000 0.484 3 K N 0.298 120.711 120.400 0.022 0.000 2.059 3 K HA -0.168 4.152 4.320 -0.000 0.000 0.212 3 K C 2.006 178.621 176.600 0.025 0.000 1.050 3 K CA 0.986 57.282 56.287 0.015 0.000 0.927 3 K CB -0.243 32.260 32.500 0.005 0.000 0.714 3 K HN 0.358 nan 8.250 nan 0.000 0.447 4 I N 1.224 121.825 120.570 0.050 0.000 2.333 4 I HA -0.169 4.001 4.170 -0.000 0.000 0.246 4 I C 2.135 178.368 176.117 0.193 0.000 1.106 4 I CA 1.040 62.396 61.300 0.093 0.000 1.411 4 I CB -0.788 37.288 38.000 0.126 0.000 1.082 4 I HN 0.155 nan 8.210 nan 0.000 0.420 5 K N 0.499 120.995 120.400 0.160 0.000 2.044 5 K HA -0.288 4.032 4.320 -0.000 0.000 0.210 5 K C 2.110 178.798 176.600 0.147 0.000 1.049 5 K CA 1.807 58.189 56.287 0.158 0.000 0.927 5 K CB -0.228 32.315 32.500 0.071 0.000 0.713 5 K HN 0.149 nan 8.250 nan 0.000 0.443 6 Q N 1.275 121.127 119.800 0.087 0.000 2.061 6 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 6 Q C 1.935 177.968 176.000 0.055 0.000 0.984 6 Q CA 1.371 57.211 55.803 0.061 0.000 0.846 6 Q CB -0.384 28.373 28.738 0.032 0.000 0.902 6 Q HN 0.165 nan 8.270 nan 0.000 0.421 7 L N -0.488 120.748 121.223 0.021 0.000 1.990 7 L HA -0.151 4.189 4.340 -0.000 0.000 0.213 7 L C 2.067 178.890 176.870 -0.078 0.000 1.072 7 L CA 1.850 56.645 54.840 -0.075 0.000 0.755 7 L CB -0.912 41.044 42.059 -0.172 0.000 0.889 7 L HN 0.307 nan 8.230 nan 0.000 0.432 8 F N -0.973 118.995 119.950 0.030 0.000 2.186 8 F HA -0.144 4.383 4.527 -0.000 0.000 0.299 8 F C 2.360 178.219 175.800 0.097 0.000 1.090 8 F CA 1.125 59.161 58.000 0.060 0.000 1.307 8 F CB -0.939 38.081 39.000 0.034 0.000 1.019 8 F HN 0.140 nan 8.300 nan 0.000 0.489 9 A N 0.361 123.325 122.820 0.240 0.000 1.855 9 A HA -0.199 4.121 4.320 -0.000 0.000 0.215 9 A C 2.130 179.826 177.584 0.187 0.000 1.191 9 A CA 1.881 54.026 52.037 0.181 0.000 0.613 9 A CB -0.887 18.179 19.000 0.111 0.000 0.829 9 A HN 0.322 nan 8.150 nan 0.000 0.442 10 N N 0.663 119.439 118.700 0.127 0.000 2.060 10 N HA -0.216 4.524 4.740 -0.000 0.000 0.195 10 N C 1.689 177.301 175.510 0.170 0.000 1.028 10 N CA 1.672 54.787 53.050 0.109 0.000 0.861 10 N CB -0.728 37.777 38.487 0.031 0.000 1.029 10 N HN 0.731 nan 8.380 nan 0.000 0.428 11 N N -0.394 118.398 118.700 0.154 0.000 2.106 11 N HA -0.191 4.549 4.740 -0.000 0.000 0.188 11 N C 1.794 177.509 175.510 0.341 0.000 1.029 11 N CA 0.827 54.007 53.050 0.217 0.000 0.848 11 N CB -0.279 38.270 38.487 0.103 0.000 1.007 11 N HN 0.229 nan 8.380 nan 0.000 0.423 12 Y N 1.658 122.077 120.300 0.198 0.000 2.114 12 Y HA -0.223 4.327 4.550 -0.000 0.000 0.282 12 Y C 3.131 179.108 175.900 0.129 0.000 1.165 12 Y CA 2.222 60.419 58.100 0.161 0.000 1.148 12 Y CB -0.739 37.802 38.460 0.134 0.000 0.972 12 Y HN 0.111 nan 8.280 nan 0.000 0.504 13 S N -0.801 115.064 115.700 0.275 0.000 2.368 13 S HA -0.281 4.189 4.470 -0.000 0.000 0.225 13 S C 1.886 176.557 174.600 0.118 0.000 1.030 13 S CA 1.554 59.854 58.200 0.167 0.000 0.999 13 S CB -0.926 62.375 63.200 0.168 0.000 0.844 13 S HN 0.697 nan 8.310 nan 0.000 0.459 14 W N 1.985 123.288 121.300 0.005 0.000 2.358 14 W HA 0.030 4.690 4.660 0.000 0.000 0.303 14 W C 2.350 178.841 176.519 -0.046 0.000 1.208 14 W CA 1.573 58.906 57.345 -0.019 0.000 1.274 14 W CB -0.715 28.735 29.460 -0.017 0.000 1.138 14 W HN 0.357 nan 8.180 nan 0.000 0.515 15 A N -0.150 122.615 122.820 -0.093 0.000 1.897 15 A HA -0.190 4.130 4.320 -0.000 0.000 0.215 15 A C 1.870 179.216 177.584 -0.397 0.000 1.181 15 A CA 1.774 53.581 52.037 -0.385 0.000 0.620 15 A CB -0.979 17.981 19.000 -0.067 0.000 0.821 15 A HN 0.425 nan 8.150 nan 0.000 0.443 16 Q N -0.221 119.393 119.800 -0.309 0.000 2.061 16 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 16 Q C 2.245 178.108 176.000 -0.228 0.000 0.984 16 Q CA 2.120 57.764 55.803 -0.265 0.000 0.846 16 Q CB -0.267 28.347 28.738 -0.207 0.000 0.902 16 Q HN 0.638 nan 8.270 nan 0.000 0.421 17 R N -0.823 119.536 120.500 -0.234 0.000 2.105 17 R HA -0.123 4.217 4.340 -0.000 0.000 0.239 17 R C 0.415 176.565 176.300 -0.250 0.000 1.135 17 R CA 0.853 56.828 56.100 -0.208 0.000 0.967 17 R CB -0.029 30.155 30.300 -0.194 0.000 0.861 17 R HN 0.259 nan 8.270 nan 0.000 0.442 34 T N 4.815 119.300 114.554 -0.114 0.000 2.729 34 T HA 0.425 4.775 4.350 -0.000 0.000 0.296 34 T C -2.425 171.984 174.700 -0.486 0.000 0.928 34 T CA -1.087 60.863 62.100 -0.250 0.000 1.045 34 T CB 0.672 69.412 68.868 -0.213 0.000 0.902 34 T HN 0.188 nan 8.240 nan 0.000 0.500 35 P HA 0.314 nan 4.420 nan 0.000 0.275 35 P C -0.151 176.893 177.300 -0.426 0.000 1.228 35 P CA -0.399 62.537 63.100 -0.273 0.000 0.786 35 P CB 0.695 32.370 31.700 -0.042 0.000 0.927 36 H N -0.611 118.468 119.070 0.015 0.000 2.986 36 H HA 0.276 4.832 4.556 -0.000 0.000 0.267 36 H C -0.464 174.622 175.328 -0.403 0.000 1.072 36 H CA 0.162 56.071 56.048 -0.232 0.000 1.202 36 H CB 0.144 29.674 29.762 -0.386 0.000 1.535 36 H HN 0.374 nan 8.280 nan 0.000 0.522 37 Y N 0.590 121.055 120.300 0.274 0.000 2.457 37 Y HA 0.317 4.867 4.550 -0.000 0.000 0.343 37 Y C -1.027 175.056 175.900 0.306 0.000 0.994 37 Y CA -1.429 56.854 58.100 0.304 0.000 1.031 37 Y CB 1.908 40.560 38.460 0.320 0.000 1.246 37 Y HN -0.100 nan 8.280 nan 0.000 0.449 38 L N 4.057 125.541 121.223 0.434 0.000 2.272 38 L HA 0.413 4.753 4.340 -0.000 0.000 0.289 38 L C -1.324 175.770 176.870 0.374 0.000 1.032 38 L CA -0.858 54.224 54.840 0.403 0.000 0.810 38 L CB 0.510 42.752 42.059 0.306 0.000 1.205 38 L HN 0.773 nan 8.230 nan 0.000 0.422 39 W N 8.345 129.736 121.300 0.152 0.000 2.294 39 W HA 0.448 5.108 4.660 0.000 0.000 0.314 39 W C -1.329 175.233 176.519 0.071 0.000 1.044 39 W CA -0.819 56.573 57.345 0.079 0.000 1.284 39 W CB 1.367 30.861 29.460 0.057 0.000 1.231 39 W HN 0.430 nan 8.180 nan 0.000 0.419 40 I N 6.237 126.769 120.570 -0.065 0.000 2.312 40 I HA 0.498 4.668 4.170 -0.000 0.000 0.290 40 I C 0.295 176.347 176.117 -0.107 0.000 1.008 40 I CA -0.200 61.107 61.300 0.012 0.000 1.226 40 I CB 0.926 38.949 38.000 0.039 0.000 1.371 40 I HN 0.376 nan 8.210 nan 0.000 0.468 41 A N 5.174 128.023 122.820 0.048 0.000 2.552 41 A HA 0.661 4.981 4.320 -0.000 0.000 0.288 41 A C -1.201 176.440 177.584 0.096 0.000 1.193 41 A CA -0.546 51.555 52.037 0.106 0.000 0.713 41 A CB 1.557 20.760 19.000 0.337 0.000 1.305 41 A HN 0.730 nan 8.150 nan 0.000 0.424 42 C N -0.119 119.265 119.300 0.139 0.000 2.401 42 C HA 0.575 5.035 4.460 -0.000 0.000 0.365 42 C C 1.850 176.879 174.990 0.064 0.000 1.250 42 C CA 0.293 59.388 59.018 0.128 0.000 2.131 42 C CB 0.545 28.437 27.740 0.254 0.000 2.445 42 C HN 0.821 nan 8.230 nan 0.000 0.550 43 S N 2.467 118.180 115.700 0.022 0.000 2.419 43 S HA -0.131 4.339 4.470 -0.000 0.000 0.233 43 S C 1.378 175.978 174.600 0.000 0.000 1.016 43 S CA 1.629 59.817 58.200 -0.021 0.000 0.974 43 S CB -0.225 62.939 63.200 -0.060 0.000 0.786 43 S HN 0.850 nan 8.310 nan 0.000 0.492 44 D N 1.373 121.807 120.400 0.056 0.000 2.117 44 D HA 0.005 4.645 4.640 -0.000 0.000 0.198 44 D C 0.957 177.234 176.300 -0.037 0.000 0.982 44 D CA 0.478 54.519 54.000 0.068 0.000 0.828 44 D CB -0.484 40.455 40.800 0.232 0.000 0.967 44 D HN 0.203 nan 8.370 nan 0.000 0.464 45 S N 0.739 116.342 115.700 -0.162 0.000 2.810 45 S HA -0.113 4.357 4.470 -0.000 0.000 0.329 45 S C 1.447 175.970 174.600 -0.128 0.000 1.231 45 S CA -0.031 57.946 58.200 -0.371 0.000 1.042 45 S CB 0.525 63.632 63.200 -0.156 0.000 0.756 45 S HN 0.084 nan 8.310 nan 0.000 0.504 46 R N 3.066 123.514 120.500 -0.086 0.000 2.066 46 R HA 0.039 4.379 4.340 -0.000 0.000 0.224 46 R C 0.376 176.655 176.300 -0.036 0.000 1.122 46 R CA 0.776 56.858 56.100 -0.030 0.000 0.974 46 R CB -0.561 29.743 30.300 0.007 0.000 0.871 46 R HN 0.508 nan 8.270 nan 0.000 0.435 47 V N 4.925 124.828 119.914 -0.017 0.000 2.405 47 V HA 0.145 4.265 4.120 -0.000 0.000 0.264 47 V C -2.043 173.963 176.094 -0.147 0.000 1.048 47 V CA -1.597 60.628 62.300 -0.125 0.000 0.966 47 V CB 0.647 32.302 31.823 -0.280 0.000 1.015 47 V HN 0.074 nan 8.190 nan 0.000 0.477 48 P HA 0.110 nan 4.420 nan 0.000 0.269 48 P C 0.839 177.963 177.300 -0.294 0.000 1.217 48 P CA 0.086 63.077 63.100 -0.182 0.000 0.783 48 P CB 0.726 32.322 31.700 -0.173 0.000 0.898 49 A N 1.896 124.459 122.820 -0.429 0.000 1.908 49 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 49 A C 1.910 179.096 177.584 -0.662 0.000 1.181 49 A CA 1.618 53.128 52.037 -0.878 0.000 0.627 49 A CB -1.118 17.034 19.000 -1.413 0.000 0.818 49 A HN 0.650 nan 8.150 nan 0.000 0.445 50 E N -0.549 119.399 120.200 -0.421 0.000 2.085 50 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 50 E C 2.113 178.570 176.600 -0.239 0.000 0.994 50 E CA 1.535 57.765 56.400 -0.284 0.000 0.801 50 E CB -0.166 29.426 29.700 -0.181 0.000 0.743 50 E HN 0.665 nan 8.360 nan 0.000 0.453 51 K N 0.938 121.200 120.400 -0.229 0.000 2.057 51 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 51 K C 2.186 178.652 176.600 -0.223 0.000 1.049 51 K CA 0.806 56.976 56.287 -0.196 0.000 0.931 51 K CB -0.043 32.347 32.500 -0.183 0.000 0.714 51 K HN 0.040 nan 8.250 nan 0.000 0.440 52 L N 0.153 121.206 121.223 -0.284 0.000 2.083 52 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 52 L C 2.223 178.975 176.870 -0.196 0.000 1.083 52 L CA 1.812 56.493 54.840 -0.264 0.000 0.752 52 L CB -0.389 41.507 42.059 -0.271 0.000 0.899 52 L HN 0.452 nan 8.230 nan 0.000 0.433 53 T N -6.075 108.335 114.554 -0.240 0.000 2.985 53 T HA 0.059 4.409 4.350 -0.000 0.000 0.254 53 T C 0.941 175.550 174.700 -0.152 0.000 1.021 53 T CA 0.180 62.165 62.100 -0.192 0.000 0.957 53 T CB -0.245 68.448 68.868 -0.291 0.000 1.047 53 T HN 0.366 nan 8.240 nan 0.000 0.511 54 N N 0.527 119.137 118.700 -0.150 0.000 2.708 54 N HA -0.137 4.603 4.740 -0.000 0.000 0.249 54 N C -0.630 174.830 175.510 -0.083 0.000 1.097 54 N CA -0.160 52.828 53.050 -0.104 0.000 0.710 54 N CB -1.225 37.215 38.487 -0.078 0.000 1.032 54 N HN 0.531 nan 8.380 nan 0.000 0.551 55 L N 0.717 121.875 121.223 -0.109 0.000 2.456 55 L HA 0.239 4.579 4.340 -0.000 0.000 0.257 55 L C 0.691 177.544 176.870 -0.028 0.000 1.162 55 L CA -0.446 54.356 54.840 -0.063 0.000 0.808 55 L CB 0.640 42.640 42.059 -0.099 0.000 1.136 55 L HN 0.189 nan 8.230 nan 0.000 0.466 56 E N 1.604 121.817 120.200 0.023 0.000 2.373 56 E HA 0.222 4.572 4.350 -0.000 0.000 0.263 56 E C -2.318 174.303 176.600 0.035 0.000 1.073 56 E CA -1.610 54.809 56.400 0.032 0.000 0.894 56 E CB -0.162 29.572 29.700 0.057 0.000 1.008 56 E HN 0.248 nan 8.360 nan 0.000 0.420 57 P HA -0.009 nan 4.420 nan 0.000 0.264 57 P C 0.719 178.051 177.300 0.052 0.000 1.179 57 P CA 1.289 64.410 63.100 0.035 0.000 0.763 57 P CB 0.465 32.189 31.700 0.040 0.000 0.806 58 G N 2.060 110.896 108.800 0.059 0.000 2.225 58 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.254 58 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.254 58 G C 1.139 176.081 174.900 0.070 0.000 0.988 58 G CA -0.030 45.109 45.100 0.064 0.000 0.625 58 G HN 0.510 nan 8.290 nan 0.000 0.527 59 E N -0.194 120.072 120.200 0.110 0.000 2.152 59 E HA 0.115 4.465 4.350 -0.000 0.000 0.192 59 E C 1.282 178.046 176.600 0.273 0.000 0.983 59 E CA 0.564 57.085 56.400 0.202 0.000 0.818 59 E CB 0.093 29.956 29.700 0.271 0.000 0.758 59 E HN 0.586 nan 8.360 nan 0.000 0.467 60 L N 1.014 122.358 121.223 0.201 0.000 2.282 60 L HA 0.293 4.633 4.340 -0.000 0.000 0.288 60 L C -0.484 176.558 176.870 0.286 0.000 1.033 60 L CA -0.742 54.237 54.840 0.232 0.000 0.807 60 L CB 0.981 43.075 42.059 0.059 0.000 1.209 60 L HN -0.127 nan 8.230 nan 0.000 0.423 61 F N 4.290 124.341 119.950 0.168 0.000 2.411 61 F HA 0.614 5.141 4.527 -0.000 0.000 0.352 61 F C -0.574 175.349 175.800 0.205 0.000 1.123 61 F CA -0.669 57.425 58.000 0.158 0.000 1.044 61 F CB 1.339 40.428 39.000 0.148 0.000 1.135 61 F HN 0.004 nan 8.300 nan 0.000 0.461 62 V N 5.724 125.527 119.914 -0.186 0.000 2.540 62 V HA 0.300 4.420 4.120 -0.000 0.000 0.302 62 V C -1.200 174.844 176.094 -0.083 0.000 1.035 62 V CA -0.794 61.496 62.300 -0.017 0.000 0.873 62 V CB 1.628 33.465 31.823 0.024 0.000 0.992 62 V HN 0.749 nan 8.190 nan 0.000 0.428 63 H N 4.759 123.801 119.070 -0.048 0.000 2.489 63 H HA 0.669 5.225 4.556 0.000 0.000 0.343 63 H C -0.547 174.799 175.328 0.030 0.000 1.086 63 H CA -0.608 55.413 56.048 -0.045 0.000 1.198 63 H CB 1.164 30.912 29.762 -0.023 0.000 1.490 63 H HN 0.529 nan 8.280 nan 0.000 0.504 64 R N 4.042 124.221 120.500 -0.536 0.000 2.513 64 R HA 0.288 4.628 4.340 -0.000 0.000 0.301 64 R C -0.948 175.038 176.300 -0.524 0.000 0.968 64 R CA -0.966 54.909 56.100 -0.374 0.000 0.872 64 R CB 1.357 31.558 30.300 -0.165 0.000 1.177 64 R HN 0.903 nan 8.270 nan 0.000 0.444 65 N N -0.968 117.558 118.700 -0.290 0.000 2.697 65 N HA 0.218 4.958 4.740 -0.000 0.000 0.272 65 N C -0.924 174.599 175.510 0.022 0.000 1.381 65 N CA -0.857 52.110 53.050 -0.139 0.000 0.797 65 N CB 0.906 39.426 38.487 0.055 0.000 1.523 65 N HN 0.067 nan 8.380 nan 0.000 0.518 66 V N 0.521 120.440 119.914 0.008 0.000 2.450 66 V HA 0.389 4.509 4.120 -0.000 0.000 0.281 66 V C 1.088 177.385 176.094 0.339 0.000 1.019 66 V CA 0.638 63.011 62.300 0.122 0.000 1.062 66 V CB -0.584 31.241 31.823 0.003 0.000 0.979 66 V HN 1.181 nan 8.190 nan 0.000 0.477 67 A N 5.356 128.294 122.820 0.198 0.000 2.905 67 A HA -0.207 4.113 4.320 -0.000 0.000 0.260 67 A C 0.934 178.596 177.584 0.130 0.000 1.398 67 A CA 0.703 52.824 52.037 0.140 0.000 0.840 67 A CB -2.161 16.911 19.000 0.120 0.000 1.059 67 A HN 2.043 nan 8.150 nan 0.000 0.647 68 N N -1.691 117.101 118.700 0.153 0.000 2.686 68 N HA -0.230 4.510 4.740 -0.000 0.000 0.261 68 N C -0.372 175.195 175.510 0.095 0.000 1.001 68 N CA 1.486 54.606 53.050 0.116 0.000 0.764 68 N CB -1.306 37.221 38.487 0.067 0.000 0.898 68 N HN 0.860 nan 8.380 nan 0.000 0.544 69 Q N 0.102 119.991 119.800 0.149 0.000 2.222 69 Q HA 0.482 4.822 4.340 -0.000 0.000 0.252 69 Q C 0.128 176.141 176.000 0.021 0.000 0.926 69 Q CA -0.723 55.088 55.803 0.014 0.000 0.899 69 Q CB 2.283 30.929 28.738 -0.153 0.000 1.250 69 Q HN 0.255 nan 8.270 nan 0.000 0.441 70 V N 3.983 123.847 119.914 -0.083 0.000 2.239 70 V HA 0.294 4.414 4.120 -0.000 0.000 0.267 70 V C 0.206 176.154 176.094 -0.243 0.000 1.056 70 V CA -0.335 61.902 62.300 -0.106 0.000 0.830 70 V CB 0.152 31.928 31.823 -0.079 0.000 1.090 70 V HN 0.628 nan 8.190 nan 0.000 0.459 71 I N 3.616 123.984 120.570 -0.336 0.000 2.529 71 I HA 0.206 4.376 4.170 -0.000 0.000 0.284 71 I C 1.703 177.621 176.117 -0.332 0.000 1.082 71 I CA -0.398 60.564 61.300 -0.563 0.000 1.406 71 I CB 0.946 38.472 38.000 -0.789 0.000 1.405 71 I HN 0.595 nan 8.210 nan 0.000 0.548 72 H N 3.223 122.151 119.070 -0.236 0.000 2.387 72 H HA -0.109 4.447 4.556 0.000 0.000 0.299 72 H C 1.601 176.856 175.328 -0.121 0.000 1.099 72 H CA 1.946 57.902 56.048 -0.153 0.000 1.315 72 H CB -0.300 29.394 29.762 -0.113 0.000 1.380 72 H HN 0.656 nan 8.280 nan 0.000 0.513 73 T N -1.554 113.010 114.554 0.015 0.000 3.215 73 T HA 0.070 4.420 4.350 -0.000 0.000 0.271 73 T C 0.147 174.870 174.700 0.039 0.000 1.012 73 T CA -0.444 61.672 62.100 0.027 0.000 0.899 73 T CB 0.012 68.919 68.868 0.065 0.000 1.089 73 T HN -0.002 nan 8.240 nan 0.000 0.552 74 D N 0.854 121.256 120.400 0.003 0.000 2.352 74 D HA 0.211 4.851 4.640 -0.000 0.000 0.245 74 D C 0.623 176.968 176.300 0.075 0.000 1.224 74 D CA -1.151 52.905 54.000 0.092 0.000 0.879 74 D CB -0.011 40.862 40.800 0.122 0.000 1.057 74 D HN 0.144 nan 8.370 nan 0.000 0.491 75 F N 3.709 123.682 119.950 0.040 0.000 2.154 75 F HA -0.241 4.286 4.527 -0.000 0.000 0.301 75 F C 2.097 177.898 175.800 0.002 0.000 1.087 75 F CA 1.294 59.305 58.000 0.018 0.000 1.274 75 F CB -0.027 38.986 39.000 0.022 0.000 1.009 75 F HN 0.444 nan 8.300 nan 0.000 0.485 76 N N -0.020 118.814 118.700 0.224 0.000 2.039 76 N HA -0.241 4.499 4.740 -0.000 0.000 0.193 76 N C 2.218 177.685 175.510 -0.072 0.000 1.044 76 N CA 1.870 54.994 53.050 0.123 0.000 0.847 76 N CB -1.060 37.516 38.487 0.149 0.000 1.030 76 N HN 0.432 nan 8.380 nan 0.000 0.422 77 C N 0.915 120.120 119.300 -0.158 0.000 2.453 77 C HA 0.116 4.576 4.460 -0.000 0.000 0.277 77 C C 2.904 177.763 174.990 -0.217 0.000 1.262 77 C CA 0.154 58.943 59.018 -0.381 0.000 1.718 77 C CB -1.368 26.240 27.740 -0.221 0.000 2.031 77 C HN 0.482 nan 8.230 nan 0.000 0.480 78 L N 0.507 121.630 121.223 -0.166 0.000 2.079 78 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 78 L C 2.791 179.554 176.870 -0.178 0.000 1.081 78 L CA 1.870 56.596 54.840 -0.190 0.000 0.752 78 L CB -1.038 40.862 42.059 -0.265 0.000 0.896 78 L HN 0.401 nan 8.230 nan 0.000 0.433 79 S N -0.248 115.348 115.700 -0.173 0.000 2.353 79 S HA -0.169 4.301 4.470 -0.000 0.000 0.222 79 S C 2.049 176.679 174.600 0.050 0.000 1.035 79 S CA 1.397 59.565 58.200 -0.053 0.000 1.025 79 S CB -0.269 62.971 63.200 0.066 0.000 0.902 79 S HN 0.195 nan 8.310 nan 0.000 0.440 80 V N 1.474 121.404 119.914 0.027 0.000 2.324 80 V HA -0.176 3.944 4.120 -0.000 0.000 0.250 80 V C 2.283 178.501 176.094 0.208 0.000 1.060 80 V CA 1.692 64.084 62.300 0.154 0.000 1.042 80 V CB -0.887 30.924 31.823 -0.020 0.000 0.650 80 V HN 0.347 nan 8.190 nan 0.000 0.450 81 V N -0.406 119.538 119.914 0.049 0.000 2.358 81 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 81 V C 2.481 178.579 176.094 0.006 0.000 1.047 81 V CA 2.090 64.401 62.300 0.019 0.000 1.035 81 V CB -0.648 31.136 31.823 -0.064 0.000 0.658 81 V HN 0.556 nan 8.190 nan 0.000 0.452 82 Q N -0.599 119.199 119.800 -0.004 0.000 2.079 82 Q HA -0.239 4.101 4.340 -0.000 0.000 0.200 82 Q C 2.246 178.272 176.000 0.043 0.000 0.974 82 Q CA 2.027 57.821 55.803 -0.015 0.000 0.840 82 Q CB -0.316 28.399 28.738 -0.039 0.000 0.898 82 Q HN 0.719 nan 8.270 nan 0.000 0.430 83 Y N 0.773 121.062 120.300 -0.019 0.000 2.145 83 Y HA -0.186 4.364 4.550 -0.000 0.000 0.286 83 Y C 2.192 178.038 175.900 -0.089 0.000 1.145 83 Y CA 1.889 59.973 58.100 -0.027 0.000 1.148 83 Y CB -0.625 37.860 38.460 0.041 0.000 0.981 83 Y HN 0.179 nan 8.280 nan 0.000 0.507 84 A N -0.613 122.181 122.820 -0.043 0.000 1.865 84 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 84 A C 2.353 179.830 177.584 -0.179 0.000 1.191 84 A CA 2.420 54.360 52.037 -0.162 0.000 0.623 84 A CB -1.347 17.715 19.000 0.104 0.000 0.826 84 A HN 0.332 nan 8.150 nan 0.000 0.444 85 V N 0.325 120.171 119.914 -0.113 0.000 2.255 85 V HA -0.165 3.955 4.120 -0.000 0.000 0.243 85 V C 2.062 178.074 176.094 -0.136 0.000 1.038 85 V CA 2.218 64.444 62.300 -0.124 0.000 1.008 85 V CB -0.775 30.970 31.823 -0.130 0.000 0.645 85 V HN 0.484 nan 8.190 nan 0.000 0.449 86 D N -0.535 119.789 120.400 -0.125 0.000 2.234 86 D HA -0.033 4.607 4.640 -0.000 0.000 0.205 86 D C 1.838 178.056 176.300 -0.136 0.000 0.962 86 D CA 0.938 54.873 54.000 -0.108 0.000 0.855 86 D CB 0.327 41.084 40.800 -0.072 0.000 0.951 86 D HN 0.362 nan 8.370 nan 0.000 0.500 87 V N -0.026 119.754 119.914 -0.222 0.000 2.911 87 V HA 0.072 4.192 4.120 -0.000 0.000 0.237 87 V C 2.244 178.126 176.094 -0.354 0.000 1.156 87 V CA 0.213 62.345 62.300 -0.279 0.000 1.180 87 V CB 0.101 31.715 31.823 -0.347 0.000 0.932 87 V HN 0.065 nan 8.190 nan 0.000 0.483 88 L N 0.035 120.962 121.223 -0.494 0.000 2.395 88 L HA 0.095 4.435 4.340 -0.000 0.000 0.218 88 L C 0.923 177.641 176.870 -0.254 0.000 1.130 88 L CA 0.445 55.030 54.840 -0.426 0.000 0.826 88 L CB -0.262 41.452 42.059 -0.576 0.000 0.941 88 L HN 0.313 nan 8.230 nan 0.000 0.451 89 K N 0.056 120.332 120.400 -0.207 0.000 3.129 89 K HA -0.167 4.153 4.320 -0.000 0.000 0.273 89 K C -0.059 176.476 176.600 -0.109 0.000 1.123 89 K CA 0.666 56.873 56.287 -0.132 0.000 0.800 89 K CB -2.495 29.946 32.500 -0.099 0.000 1.238 89 K HN 0.330 nan 8.250 nan 0.000 0.492 90 I N 1.202 121.699 120.570 -0.122 0.000 2.648 90 I HA -0.088 4.082 4.170 -0.000 0.000 0.284 90 I C 1.612 177.684 176.117 -0.076 0.000 1.153 90 I CA 0.646 61.902 61.300 -0.073 0.000 1.426 90 I CB 0.358 38.338 38.000 -0.033 0.000 1.381 90 I HN 0.138 nan 8.210 nan 0.000 0.571 91 E N 4.087 124.223 120.200 -0.106 0.000 2.498 91 E HA 0.143 4.492 4.350 -0.000 0.000 0.203 91 E C -0.608 175.737 176.600 -0.425 0.000 1.013 91 E CA 0.116 56.370 56.400 -0.244 0.000 0.927 91 E CB 0.440 29.960 29.700 -0.299 0.000 1.012 91 E HN 0.484 nan 8.360 nan 0.000 0.482 92 H N 0.217 119.340 119.070 0.089 0.000 2.840 92 H HA 0.386 4.942 4.556 0.000 0.000 0.340 92 H C -0.677 174.789 175.328 0.229 0.000 1.004 92 H CA -0.478 55.705 56.048 0.225 0.000 1.288 92 H CB 1.407 31.354 29.762 0.307 0.000 1.607 92 H HN -0.043 nan 8.280 nan 0.000 0.522 93 I N 4.912 125.665 120.570 0.304 0.000 2.389 93 I HA 0.333 4.503 4.170 -0.000 0.000 0.288 93 I C -0.134 176.039 176.117 0.092 0.000 0.999 93 I CA -0.571 60.832 61.300 0.171 0.000 1.129 93 I CB 1.787 39.823 38.000 0.059 0.000 1.288 93 I HN 0.316 nan 8.210 nan 0.000 0.444 94 I N 7.016 127.539 120.570 -0.077 0.000 2.389 94 I HA 0.414 4.584 4.170 -0.000 0.000 0.288 94 I C -0.254 175.508 176.117 -0.592 0.000 0.999 94 I CA -0.400 60.603 61.300 -0.495 0.000 1.129 94 I CB 1.733 39.196 38.000 -0.896 0.000 1.288 94 I HN 0.368 nan 8.210 nan 0.000 0.444 95 I N 5.624 125.892 120.570 -0.505 0.000 2.331 95 I HA 0.285 4.455 4.170 -0.000 0.000 0.292 95 I C -0.414 175.423 176.117 -0.466 0.000 0.998 95 I CA -0.376 60.686 61.300 -0.397 0.000 1.267 95 I CB 1.479 39.366 38.000 -0.189 0.000 1.386 95 I HN 0.557 nan 8.210 nan 0.000 0.476 96 C N 6.078 125.123 119.300 -0.424 0.000 2.344 96 C HA 0.742 5.202 4.460 -0.000 0.000 0.326 96 C C 0.667 175.678 174.990 0.035 0.000 1.201 96 C CA -0.252 58.643 59.018 -0.204 0.000 1.410 96 C CB -0.197 27.363 27.740 -0.299 0.000 2.070 96 C HN 0.966 nan 8.230 nan 0.000 0.445 97 G N 3.193 112.034 108.800 0.068 0.000 2.537 97 G HA2 0.712 4.672 3.960 -0.000 0.000 0.297 97 G HA3 0.712 4.672 3.960 -0.000 0.000 0.297 97 G C -0.981 173.946 174.900 0.045 0.000 1.310 97 G CA -0.253 44.884 45.100 0.061 0.000 1.027 97 G HN 1.086 nan 8.290 nan 0.000 0.505 98 H N -3.242 115.690 119.070 -0.229 0.000 3.064 98 H HA 0.606 5.162 4.556 -0.000 0.000 0.352 98 H C -0.026 175.133 175.328 -0.281 0.000 1.260 98 H CA -0.497 55.259 56.048 -0.487 0.000 1.160 98 H CB 0.796 30.049 29.762 -0.850 0.000 1.879 98 H HN 0.694 nan 8.280 nan 0.000 0.544 99 T N -0.352 114.044 114.554 -0.264 0.000 2.766 99 T HA 0.133 4.483 4.350 -0.000 0.000 0.295 99 T C 0.630 175.246 174.700 -0.140 0.000 1.024 99 T CA -0.033 61.953 62.100 -0.190 0.000 1.018 99 T CB 0.299 69.121 68.868 -0.076 0.000 1.002 99 T HN 0.999 nan 8.240 nan 0.000 0.532 100 N N -0.906 117.764 118.700 -0.050 0.000 2.725 100 N HA -0.183 4.557 4.740 -0.000 0.000 0.251 100 N C -0.488 175.034 175.510 0.020 0.000 1.031 100 N CA 0.483 53.587 53.050 0.090 0.000 0.720 100 N CB -1.730 36.814 38.487 0.094 0.000 0.930 100 N HN 0.906 nan 8.380 nan 0.000 0.543 101 C N 0.196 119.364 119.300 -0.220 0.000 2.349 101 C HA 0.659 5.119 4.460 -0.000 0.000 0.348 101 C C 2.234 177.232 174.990 0.013 0.000 1.223 101 C CA -0.022 58.796 59.018 -0.334 0.000 1.746 101 C CB -0.661 26.722 27.740 -0.596 0.000 2.360 101 C HN 0.607 nan 8.230 nan 0.000 0.533 102 G N 4.471 113.347 108.800 0.127 0.000 2.469 102 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.220 102 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.220 102 G C 1.587 176.543 174.900 0.093 0.000 1.136 102 G CA 1.111 46.296 45.100 0.142 0.000 0.759 102 G HN 0.994 nan 8.290 nan 0.000 0.562 103 G N 1.050 109.885 108.800 0.058 0.000 2.421 103 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.216 103 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.216 103 G C 1.666 176.566 174.900 0.000 0.000 1.171 103 G CA 0.871 46.005 45.100 0.056 0.000 0.775 103 G HN 0.314 nan 8.290 nan 0.000 0.543 104 I N 0.888 121.398 120.570 -0.100 0.000 2.179 104 I HA -0.140 4.030 4.170 -0.000 0.000 0.242 104 I C 2.490 178.460 176.117 -0.246 0.000 1.088 104 I CA 1.215 62.383 61.300 -0.220 0.000 1.357 104 I CB -1.336 36.452 38.000 -0.355 0.000 1.051 104 I HN 0.243 nan 8.210 nan 0.000 0.409 105 H N 0.791 119.792 119.070 -0.115 0.000 2.352 105 H HA -0.072 4.484 4.556 0.000 0.000 0.299 105 H C 2.266 177.558 175.328 -0.061 0.000 1.097 105 H CA 1.654 57.642 56.048 -0.100 0.000 1.311 105 H CB -0.161 29.557 29.762 -0.073 0.000 1.377 105 H HN 0.315 nan 8.280 nan 0.000 0.504 106 A N 1.243 124.114 122.820 0.085 0.000 1.902 106 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 106 A C 2.722 180.338 177.584 0.054 0.000 1.181 106 A CA 1.813 53.891 52.037 0.068 0.000 0.623 106 A CB -0.820 18.224 19.000 0.073 0.000 0.818 106 A HN 0.441 nan 8.150 nan 0.000 0.443 107 A N -0.692 122.142 122.820 0.023 0.000 1.933 107 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 107 A C 2.212 179.815 177.584 0.031 0.000 1.175 107 A CA 1.776 53.826 52.037 0.023 0.000 0.628 107 A CB -0.496 18.494 19.000 -0.017 0.000 0.814 107 A HN 0.549 nan 8.150 nan 0.000 0.444 108 M N -0.366 119.188 119.600 -0.076 0.000 2.388 108 M HA 0.126 4.606 4.480 -0.000 0.000 0.265 108 M C 1.219 177.585 176.300 0.109 0.000 1.088 108 M CA 0.411 55.629 55.300 -0.137 0.000 1.134 108 M CB -0.318 31.999 32.600 -0.471 0.000 1.384 108 M HN 0.375 nan 8.290 nan 0.000 0.447 109 A N 0.940 123.813 122.820 0.088 0.000 2.445 109 A HA 0.034 4.354 4.320 -0.000 0.000 0.242 109 A C 0.056 177.723 177.584 0.138 0.000 1.075 109 A CA -0.062 52.041 52.037 0.111 0.000 0.777 109 A CB 0.016 19.063 19.000 0.079 0.000 1.013 109 A HN 0.308 nan 8.150 nan 0.000 0.493 110 D N 0.742 121.221 120.400 0.131 0.000 2.894 110 D HA 0.213 4.853 4.640 -0.000 0.000 0.248 110 D C -0.107 176.243 176.300 0.083 0.000 1.291 110 D CA 0.030 54.101 54.000 0.117 0.000 0.840 110 D CB -0.480 40.390 40.800 0.117 0.000 1.044 110 D HN 0.439 nan 8.370 nan 0.000 0.484 111 K N 0.284 120.729 120.400 0.075 0.000 2.144 111 K HA 0.213 4.533 4.320 -0.000 0.000 0.270 111 K C -0.296 176.338 176.600 0.057 0.000 1.005 111 K CA -0.759 55.563 56.287 0.058 0.000 0.932 111 K CB 0.933 33.463 32.500 0.050 0.000 1.021 111 K HN 0.016 nan 8.250 nan 0.000 0.462 112 D N 3.140 123.569 120.400 0.048 0.000 2.344 112 D HA 0.043 4.683 4.640 -0.000 0.000 0.253 112 D C 0.104 176.429 176.300 0.042 0.000 1.255 112 D CA 0.073 54.100 54.000 0.045 0.000 0.894 112 D CB 0.370 41.193 40.800 0.038 0.000 1.067 112 D HN 0.412 nan 8.370 nan 0.000 0.492 113 L N 3.064 124.315 121.223 0.047 0.000 2.640 113 L HA 0.363 4.703 4.340 -0.000 0.000 0.230 113 L C 1.561 178.455 176.870 0.040 0.000 1.123 113 L CA 0.092 54.958 54.840 0.043 0.000 0.900 113 L CB -0.561 41.528 42.059 0.049 0.000 1.146 113 L HN 0.698 nan 8.230 nan 0.000 0.484 114 G N 0.706 109.531 108.800 0.043 0.000 2.481 114 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.230 114 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.230 114 G C 0.292 175.223 174.900 0.052 0.000 1.210 114 G CA 0.025 45.149 45.100 0.040 0.000 0.936 114 G HN 0.002 nan 8.290 nan 0.000 0.583 115 L N 0.275 121.526 121.223 0.047 0.000 2.051 115 L HA -0.017 4.323 4.340 -0.000 0.000 0.214 115 L C 2.741 179.667 176.870 0.094 0.000 1.076 115 L CA 3.166 58.043 54.840 0.061 0.000 0.758 115 L CB -0.702 41.383 42.059 0.044 0.000 0.890 115 L HN 0.835 nan 8.230 nan 0.000 0.433 116 I N -0.174 120.446 120.570 0.083 0.000 2.423 116 I HA -0.294 3.876 4.170 -0.000 0.000 0.254 116 I C 1.999 178.225 176.117 0.181 0.000 1.151 116 I CA 1.261 62.636 61.300 0.125 0.000 1.421 116 I CB -0.609 37.431 38.000 0.068 0.000 1.079 116 I HN 0.374 nan 8.210 nan 0.000 0.431 117 N N 1.144 119.920 118.700 0.125 0.000 2.205 117 N HA -0.168 4.572 4.740 -0.000 0.000 0.186 117 N C 1.509 177.085 175.510 0.110 0.000 1.015 117 N CA 1.279 54.395 53.050 0.111 0.000 0.862 117 N CB -0.519 38.016 38.487 0.080 0.000 0.986 117 N HN 0.501 nan 8.380 nan 0.000 0.429 118 N N -0.328 118.447 118.700 0.125 0.000 2.142 118 N HA -0.163 4.577 4.740 -0.000 0.000 0.186 118 N C 1.613 177.211 175.510 0.145 0.000 1.023 118 N CA 0.541 53.652 53.050 0.101 0.000 0.852 118 N CB -0.372 38.181 38.487 0.111 0.000 0.998 118 N HN 0.463 nan 8.380 nan 0.000 0.424 119 W N 2.255 123.595 121.300 0.066 0.000 2.358 119 W HA -0.044 4.616 4.660 -0.000 0.000 0.303 119 W C 1.366 177.964 176.519 0.132 0.000 1.208 119 W CA 0.736 58.157 57.345 0.126 0.000 1.274 119 W CB -0.152 29.360 29.460 0.086 0.000 1.138 119 W HN 0.008 nan 8.180 nan 0.000 0.515 120 L N 0.609 121.962 121.223 0.216 0.000 2.552 120 L HA -0.129 4.211 4.340 -0.000 0.000 0.227 120 L C 2.360 179.228 176.870 -0.004 0.000 1.146 120 L CA 0.018 54.917 54.840 0.099 0.000 0.858 120 L CB -0.647 41.499 42.059 0.145 0.000 0.969 120 L HN -0.056 nan 8.230 nan 0.000 0.451 121 L N -0.753 120.434 121.223 -0.060 0.000 2.127 121 L HA -0.236 4.104 4.340 -0.000 0.000 0.211 121 L C 2.662 179.406 176.870 -0.211 0.000 1.089 121 L CA 0.949 55.708 54.840 -0.135 0.000 0.757 121 L CB -0.694 41.260 42.059 -0.176 0.000 0.899 121 L HN 0.420 nan 8.230 nan 0.000 0.434 122 H N -0.342 118.642 119.070 -0.144 0.000 2.387 122 H HA -0.113 4.443 4.556 -0.000 0.000 0.299 122 H C 2.282 177.532 175.328 -0.131 0.000 1.090 122 H CA 1.243 57.186 56.048 -0.176 0.000 1.332 122 H CB 0.204 29.778 29.762 -0.314 0.000 1.386 122 H HN 0.265 nan 8.280 nan 0.000 0.516 123 I N 0.904 121.463 120.570 -0.018 0.000 2.252 123 I HA -0.185 3.985 4.170 -0.000 0.000 0.245 123 I C 2.418 178.521 176.117 -0.023 0.000 1.102 123 I CA 0.923 62.208 61.300 -0.024 0.000 1.385 123 I CB -0.749 37.230 38.000 -0.036 0.000 1.064 123 I HN 0.156 nan 8.210 nan 0.000 0.414 124 R N 0.651 121.112 120.500 -0.066 0.000 2.092 124 R HA -0.154 4.186 4.340 -0.000 0.000 0.231 124 R C 1.848 177.921 176.300 -0.378 0.000 1.119 124 R CA 1.263 57.231 56.100 -0.220 0.000 0.970 124 R CB -0.255 29.913 30.300 -0.221 0.000 0.864 124 R HN 0.352 nan 8.270 nan 0.000 0.440 125 D N 0.830 121.152 120.400 -0.130 0.000 2.123 125 D HA -0.162 4.478 4.640 -0.000 0.000 0.196 125 D C 1.848 178.179 176.300 0.051 0.000 0.992 125 D CA 1.197 55.197 54.000 0.001 0.000 0.833 125 D CB -0.114 40.704 40.800 0.031 0.000 0.954 125 D HN 0.242 nan 8.370 nan 0.000 0.455 126 I N -0.282 120.330 120.570 0.071 0.000 2.252 126 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 126 I C 2.307 178.593 176.117 0.283 0.000 1.102 126 I CA 0.458 61.870 61.300 0.186 0.000 1.385 126 I CB -0.102 37.994 38.000 0.159 0.000 1.064 126 I HN 0.114 nan 8.210 nan 0.000 0.414 127 W N 2.040 123.286 121.300 -0.089 0.000 2.335 127 W HA -0.246 4.414 4.660 0.000 0.000 0.311 127 W C 2.148 178.680 176.519 0.021 0.000 1.213 127 W CA 1.427 58.708 57.345 -0.106 0.000 1.274 127 W CB -0.857 28.414 29.460 -0.316 0.000 1.148 127 W HN 0.076 nan 8.180 nan 0.000 0.498 128 F N 1.047 121.032 119.950 0.059 0.000 2.186 128 F HA -0.086 4.441 4.527 -0.000 0.000 0.299 128 F C 2.468 178.249 175.800 -0.032 0.000 1.090 128 F CA 1.672 59.607 58.000 -0.107 0.000 1.307 128 F CB -1.619 37.294 39.000 -0.146 0.000 1.019 128 F HN -0.089 nan 8.300 nan 0.000 0.489 129 K N -0.404 120.081 120.400 0.142 0.000 2.113 129 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 129 K C 0.862 177.327 176.600 -0.225 0.000 1.047 129 K CA 1.591 57.838 56.287 -0.067 0.000 0.928 129 K CB -0.195 32.221 32.500 -0.140 0.000 0.716 129 K HN 0.318 nan 8.250 nan 0.000 0.446 130 H N -1.332 117.839 119.070 0.169 0.000 2.503 130 H HA 0.133 4.689 4.556 0.000 0.000 0.296 130 H C 1.226 176.676 175.328 0.203 0.000 1.097 130 H CA 0.273 56.417 56.048 0.161 0.000 1.055 130 H CB 0.851 30.693 29.762 0.133 0.000 1.580 130 H HN 0.378 nan 8.280 nan 0.000 0.546 131 G N -0.087 108.865 108.800 0.253 0.000 2.408 131 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 131 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 131 G C 1.476 176.506 174.900 0.216 0.000 1.150 131 G CA 0.318 45.556 45.100 0.231 0.000 0.776 131 G HN 0.478 nan 8.290 nan 0.000 0.542 132 H N 0.102 119.230 119.070 0.096 0.000 2.293 132 H HA 0.027 4.583 4.556 0.000 0.000 0.300 132 H C 2.464 177.845 175.328 0.089 0.000 1.082 132 H CA 1.300 57.391 56.048 0.072 0.000 1.308 132 H CB -0.104 29.685 29.762 0.045 0.000 1.375 132 H HN 0.251 nan 8.280 nan 0.000 0.495 133 L N 0.667 121.964 121.223 0.123 0.000 1.989 133 L HA -0.218 4.122 4.340 -0.000 0.000 0.211 133 L C 2.609 179.510 176.870 0.052 0.000 1.071 133 L CA 1.316 56.190 54.840 0.057 0.000 0.749 133 L CB -0.367 41.770 42.059 0.129 0.000 0.890 133 L HN 0.312 nan 8.230 nan 0.000 0.431 134 L N -0.658 120.650 121.223 0.142 0.000 2.141 134 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 134 L C 2.534 179.488 176.870 0.140 0.000 1.094 134 L CA 1.079 56.014 54.840 0.159 0.000 0.763 134 L CB -0.812 41.430 42.059 0.304 0.000 0.908 134 L HN 0.361 nan 8.230 nan 0.000 0.437 135 G N 0.564 109.440 108.800 0.126 0.000 2.443 135 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.219 135 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.219 135 G C 1.419 176.328 174.900 0.015 0.000 1.131 135 G CA 0.562 45.715 45.100 0.087 0.000 0.775 135 G HN 0.524 nan 8.290 nan 0.000 0.547 136 K N -0.437 119.936 120.400 -0.044 0.000 2.476 136 K HA 0.357 4.677 4.320 -0.000 0.000 0.196 136 K C 0.023 176.607 176.600 -0.027 0.000 1.025 136 K CA -0.431 55.819 56.287 -0.062 0.000 1.138 136 K CB 0.120 32.539 32.500 -0.134 0.000 0.860 136 K HN 0.116 nan 8.250 nan 0.000 0.515 137 L N 1.124 122.345 121.223 -0.002 0.000 2.375 137 L HA 0.217 4.557 4.340 -0.000 0.000 0.268 137 L C 0.271 177.146 176.870 0.008 0.000 1.058 137 L CA -0.321 54.519 54.840 -0.000 0.000 0.803 137 L CB 1.699 43.757 42.059 -0.001 0.000 1.212 137 L HN 0.055 nan 8.230 nan 0.000 0.451 138 S N 1.611 117.312 115.700 0.003 0.000 2.549 138 S HA 0.134 4.604 4.470 -0.000 0.000 0.286 138 S C -1.625 172.982 174.600 0.011 0.000 1.314 138 S CA -0.864 57.340 58.200 0.007 0.000 1.062 138 S CB 0.640 63.842 63.200 0.002 0.000 0.865 138 S HN 0.427 nan 8.310 nan 0.000 0.498 139 P HA -0.141 nan 4.420 nan 0.000 0.216 139 P C 1.180 178.486 177.300 0.010 0.000 1.150 139 P CA 0.913 64.028 63.100 0.025 0.000 0.843 139 P CB 0.044 31.765 31.700 0.035 0.000 0.787 140 E N -0.535 119.670 120.200 0.008 0.000 2.502 140 E HA -0.083 4.267 4.350 -0.000 0.000 0.194 140 E C 1.034 177.632 176.600 -0.003 0.000 1.062 140 E CA 0.805 57.210 56.400 0.008 0.000 0.867 140 E CB -0.290 29.416 29.700 0.009 0.000 0.888 140 E HN 0.152 nan 8.360 nan 0.000 0.510 141 K N 0.614 121.005 120.400 -0.015 0.000 2.355 141 K HA 0.230 4.550 4.320 -0.000 0.000 0.198 141 K C 1.855 178.419 176.600 -0.060 0.000 1.039 141 K CA -0.155 56.114 56.287 -0.030 0.000 1.075 141 K CB 0.451 32.937 32.500 -0.022 0.000 0.870 141 K HN 0.079 nan 8.250 nan 0.000 0.540 142 R N 0.814 121.272 120.500 -0.070 0.000 2.075 142 R HA -0.005 4.335 4.340 -0.000 0.000 0.232 142 R C 2.244 178.416 176.300 -0.213 0.000 1.126 142 R CA 1.308 57.338 56.100 -0.116 0.000 0.963 142 R CB -0.226 30.015 30.300 -0.098 0.000 0.858 142 R HN 0.102 nan 8.270 nan 0.000 0.435 143 A N 1.545 124.225 122.820 -0.233 0.000 1.865 143 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 143 A C 1.571 178.970 177.584 -0.310 0.000 1.191 143 A CA 1.999 53.821 52.037 -0.359 0.000 0.623 143 A CB -0.513 18.231 19.000 -0.426 0.000 0.826 143 A HN 0.187 nan 8.150 nan 0.000 0.444 144 D N -1.188 119.090 120.400 -0.204 0.000 2.178 144 D HA -0.127 4.513 4.640 -0.000 0.000 0.201 144 D C 1.804 178.017 176.300 -0.144 0.000 0.980 144 D CA 1.614 55.518 54.000 -0.160 0.000 0.842 144 D CB -0.318 40.426 40.800 -0.095 0.000 0.948 144 D HN 0.415 nan 8.370 nan 0.000 0.472 145 M N 0.345 119.865 119.600 -0.134 0.000 2.099 145 M HA -0.077 4.403 4.480 -0.000 0.000 0.262 145 M C 1.797 178.008 176.300 -0.147 0.000 1.067 145 M CA 1.036 56.266 55.300 -0.117 0.000 1.124 145 M CB -0.460 32.086 32.600 -0.091 0.000 1.353 145 M HN 0.037 nan 8.290 nan 0.000 0.410 146 L N -0.371 120.733 121.223 -0.198 0.000 2.083 146 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 146 L C 2.002 178.756 176.870 -0.193 0.000 1.083 146 L CA 2.075 56.785 54.840 -0.217 0.000 0.752 146 L CB -1.245 40.608 42.059 -0.343 0.000 0.899 146 L HN 0.386 nan 8.230 nan 0.000 0.433 147 T N -0.424 114.002 114.554 -0.212 0.000 2.720 147 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 147 T C 1.881 176.506 174.700 -0.126 0.000 1.037 147 T CA 1.871 63.858 62.100 -0.190 0.000 1.144 147 T CB -0.111 68.620 68.868 -0.229 0.000 0.864 147 T HN 0.384 nan 8.240 nan 0.000 0.444 148 K N 0.324 120.658 120.400 -0.110 0.000 2.076 148 K HA 0.150 4.470 4.320 -0.000 0.000 0.204 148 K C 2.235 178.789 176.600 -0.076 0.000 1.051 148 K CA 0.853 57.097 56.287 -0.070 0.000 0.949 148 K CB -0.203 32.260 32.500 -0.062 0.000 0.726 148 K HN 0.285 nan 8.250 nan 0.000 0.443 149 I N 1.690 122.186 120.570 -0.123 0.000 2.226 149 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 149 I C 2.250 178.317 176.117 -0.084 0.000 1.100 149 I CA 1.077 62.275 61.300 -0.170 0.000 1.374 149 I CB -0.366 37.462 38.000 -0.288 0.000 1.057 149 I HN 0.211 nan 8.210 nan 0.000 0.413 150 N N 0.878 119.537 118.700 -0.070 0.000 2.061 150 N HA -0.184 4.556 4.740 -0.000 0.000 0.193 150 N C 1.764 177.272 175.510 -0.005 0.000 1.030 150 N CA 1.694 54.725 53.050 -0.032 0.000 0.856 150 N CB -0.282 38.168 38.487 -0.062 0.000 1.023 150 N HN 0.091 nan 8.380 nan 0.000 0.424 151 V N 0.624 120.530 119.914 -0.013 0.000 2.287 151 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 151 V C 2.389 178.512 176.094 0.047 0.000 1.053 151 V CA 1.926 64.230 62.300 0.007 0.000 1.027 151 V CB -1.213 30.616 31.823 0.010 0.000 0.646 151 V HN 0.521 nan 8.190 nan 0.000 0.447 152 A N -0.541 122.317 122.820 0.064 0.000 1.908 152 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 152 A C 2.183 179.917 177.584 0.250 0.000 1.181 152 A CA 1.785 53.907 52.037 0.140 0.000 0.627 152 A CB -0.429 18.618 19.000 0.078 0.000 0.818 152 A HN 0.542 nan 8.150 nan 0.000 0.445 153 E N -0.278 120.051 120.200 0.215 0.000 2.150 153 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 153 E C 2.135 178.829 176.600 0.156 0.000 0.985 153 E CA 0.989 57.537 56.400 0.246 0.000 0.814 153 E CB -0.257 29.565 29.700 0.203 0.000 0.752 153 E HN 0.618 nan 8.360 nan 0.000 0.466 154 Q N 0.173 120.022 119.800 0.082 0.000 2.187 154 Q HA -0.016 4.324 4.340 -0.000 0.000 0.199 154 Q C 2.457 178.475 176.000 0.031 0.000 0.957 154 Q CA 0.474 56.290 55.803 0.022 0.000 0.857 154 Q CB -0.403 28.329 28.738 -0.010 0.000 0.929 154 Q HN 0.160 nan 8.270 nan 0.000 0.453 155 V N 0.553 120.508 119.914 0.068 0.000 2.343 155 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 155 V C 2.076 178.242 176.094 0.121 0.000 1.051 155 V CA 1.668 64.014 62.300 0.076 0.000 1.036 155 V CB -0.771 31.113 31.823 0.101 0.000 0.654 155 V HN 0.222 nan 8.190 nan 0.000 0.451 156 Y N 2.079 122.370 120.300 -0.015 0.000 2.097 156 Y HA -0.246 4.304 4.550 0.000 0.000 0.282 156 Y C 2.552 178.404 175.900 -0.079 0.000 1.152 156 Y CA 1.885 59.909 58.100 -0.126 0.000 1.136 156 Y CB -0.595 37.620 38.460 -0.409 0.000 0.975 156 Y HN 0.307 nan 8.280 nan 0.000 0.498 157 N N 0.175 118.858 118.700 -0.029 0.000 2.069 157 N HA -0.193 4.547 4.740 -0.000 0.000 0.191 157 N C 1.905 177.367 175.510 -0.080 0.000 1.031 157 N CA 1.445 54.467 53.050 -0.047 0.000 0.852 157 N CB -0.948 37.526 38.487 -0.021 0.000 1.018 157 N HN 0.379 nan 8.380 nan 0.000 0.423 158 L N 0.936 122.116 121.223 -0.071 0.000 2.012 158 L HA -0.037 4.303 4.340 -0.000 0.000 0.210 158 L C 1.997 178.773 176.870 -0.158 0.000 1.073 158 L CA 1.888 56.667 54.840 -0.101 0.000 0.748 158 L CB -1.180 40.833 42.059 -0.076 0.000 0.891 158 L HN 0.209 nan 8.230 nan 0.000 0.431 159 G N -1.365 107.365 108.800 -0.116 0.000 2.534 159 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.217 159 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.217 159 G C 1.571 176.390 174.900 -0.136 0.000 1.128 159 G CA 0.439 45.482 45.100 -0.096 0.000 0.784 159 G HN 0.438 nan 8.290 nan 0.000 0.542 160 R N 0.447 120.817 120.500 -0.218 0.000 2.334 160 R HA 0.137 4.477 4.340 -0.000 0.000 0.216 160 R C 0.830 177.009 176.300 -0.202 0.000 0.905 160 R CA 0.291 56.249 56.100 -0.236 0.000 1.064 160 R CB 0.179 30.257 30.300 -0.371 0.000 1.046 160 R HN 0.323 nan 8.270 nan 0.000 0.508 161 T N -1.115 113.324 114.554 -0.191 0.000 2.932 161 T HA -0.029 4.321 4.350 -0.000 0.000 0.312 161 T C 1.585 176.179 174.700 -0.176 0.000 1.071 161 T CA -0.013 61.983 62.100 -0.174 0.000 1.128 161 T CB 1.593 70.356 68.868 -0.174 0.000 0.984 161 T HN 0.174 nan 8.240 nan 0.000 0.549 162 S N 2.824 118.436 115.700 -0.148 0.000 2.383 162 S HA -0.168 4.302 4.470 -0.000 0.000 0.229 162 S C 1.879 176.393 174.600 -0.143 0.000 1.030 162 S CA 1.163 59.287 58.200 -0.126 0.000 1.002 162 S CB -0.947 62.191 63.200 -0.104 0.000 0.829 162 S HN 0.731 nan 8.310 nan 0.000 0.467 163 I N 1.381 121.853 120.570 -0.163 0.000 2.127 163 I HA -0.147 4.023 4.170 -0.000 0.000 0.241 163 I C 2.569 178.537 176.117 -0.247 0.000 1.075 163 I CA 1.280 62.475 61.300 -0.175 0.000 1.334 163 I CB -0.584 37.316 38.000 -0.166 0.000 1.040 163 I HN 0.197 nan 8.210 nan 0.000 0.405 164 V N 0.656 120.366 119.914 -0.339 0.000 2.307 164 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 164 V C 2.465 178.171 176.094 -0.646 0.000 1.045 164 V CA 1.712 63.650 62.300 -0.602 0.000 1.024 164 V CB -0.725 30.653 31.823 -0.741 0.000 0.651 164 V HN 0.352 nan 8.190 nan 0.000 0.449 165 K N 0.679 120.869 120.400 -0.350 0.000 2.063 165 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 165 K C 2.449 179.038 176.600 -0.018 0.000 1.048 165 K CA 1.936 58.170 56.287 -0.088 0.000 0.928 165 K CB -0.387 32.090 32.500 -0.038 0.000 0.713 165 K HN 0.616 nan 8.250 nan 0.000 0.442 166 S N 0.448 116.099 115.700 -0.081 0.000 2.446 166 S HA 0.029 4.499 4.470 -0.000 0.000 0.225 166 S C 2.211 176.786 174.600 -0.042 0.000 1.016 166 S CA 0.700 58.876 58.200 -0.039 0.000 0.943 166 S CB 0.093 63.261 63.200 -0.052 0.000 0.786 166 S HN 0.261 nan 8.310 nan 0.000 0.508 167 A N 1.720 124.469 122.820 -0.119 0.000 1.865 167 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 167 A C 2.029 179.623 177.584 0.017 0.000 1.191 167 A CA 1.511 53.481 52.037 -0.112 0.000 0.623 167 A CB -1.341 17.521 19.000 -0.231 0.000 0.826 167 A HN 0.749 nan 8.150 nan 0.000 0.444 168 W N -0.095 121.179 121.300 -0.043 0.000 2.358 168 W HA -0.089 4.571 4.660 -0.000 0.000 0.303 168 W C 2.284 178.784 176.519 -0.032 0.000 1.208 168 W CA 1.041 58.363 57.345 -0.038 0.000 1.274 168 W CB -1.023 28.414 29.460 -0.038 0.000 1.138 168 W HN 0.585 nan 8.180 nan 0.000 0.515 169 E N 0.422 120.741 120.200 0.199 0.000 2.110 169 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 169 E C 2.066 178.705 176.600 0.065 0.000 0.988 169 E CA 1.394 57.857 56.400 0.104 0.000 0.804 169 E CB -0.058 29.681 29.700 0.066 0.000 0.745 169 E HN 0.284 nan 8.360 nan 0.000 0.458 170 R N -1.009 119.524 120.500 0.054 0.000 2.320 170 R HA 0.137 4.477 4.340 -0.000 0.000 0.211 170 R C 1.017 177.339 176.300 0.036 0.000 0.931 170 R CA 0.733 56.852 56.100 0.031 0.000 1.071 170 R CB 0.252 30.558 30.300 0.011 0.000 1.025 170 R HN 0.138 nan 8.270 nan 0.000 0.495 171 G N 0.904 109.741 108.800 0.061 0.000 2.132 171 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.234 171 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.234 171 G C -0.252 174.683 174.900 0.059 0.000 0.989 171 G CA 0.232 45.365 45.100 0.056 0.000 0.676 171 G HN 0.541 nan 8.290 nan 0.000 0.522 172 Q N 0.430 120.272 119.800 0.070 0.000 2.313 172 Q HA 0.374 4.714 4.340 -0.000 0.000 0.266 172 Q C 0.647 176.705 176.000 0.097 0.000 0.989 172 Q CA -0.357 55.475 55.803 0.049 0.000 0.890 172 Q CB 0.398 29.139 28.738 0.005 0.000 1.200 172 Q HN 0.341 nan 8.270 nan 0.000 0.396 173 K N 4.275 124.707 120.400 0.052 0.000 2.402 173 K HA 0.166 4.486 4.320 -0.000 0.000 0.285 173 K C -1.435 175.189 176.600 0.040 0.000 1.054 173 K CA -0.129 56.190 56.287 0.054 0.000 1.001 173 K CB 0.196 32.699 32.500 0.004 0.000 0.946 173 K HN 0.446 nan 8.250 nan 0.000 0.473 174 L N 3.348 124.657 121.223 0.144 0.000 2.543 174 L HA 0.302 4.642 4.340 -0.000 0.000 0.265 174 L C -1.535 175.493 176.870 0.263 0.000 0.945 174 L CA -0.056 54.850 54.840 0.110 0.000 0.869 174 L CB 1.983 44.045 42.059 0.005 0.000 1.294 174 L HN 0.606 nan 8.230 nan 0.000 0.405 175 S N 5.755 121.512 115.700 0.096 0.000 2.532 175 S HA 0.833 5.303 4.470 -0.000 0.000 0.299 175 S C -0.952 173.648 174.600 0.001 0.000 1.105 175 S CA -0.768 57.499 58.200 0.112 0.000 1.018 175 S CB 1.136 64.416 63.200 0.133 0.000 1.021 175 S HN 0.664 nan 8.310 nan 0.000 0.483 176 L N 4.706 125.888 121.223 -0.068 0.000 2.322 176 L HA 0.637 4.977 4.340 -0.000 0.000 0.279 176 L C 0.047 176.696 176.870 -0.368 0.000 1.036 176 L CA -0.805 53.968 54.840 -0.111 0.000 0.807 176 L CB 1.027 43.112 42.059 0.043 0.000 1.226 176 L HN 0.705 nan 8.230 nan 0.000 0.433 177 H N 1.268 120.309 119.070 -0.048 0.000 2.851 177 H HA 0.542 5.098 4.556 0.000 0.000 0.372 177 H C -0.540 174.568 175.328 -0.367 0.000 1.158 177 H CA -0.786 55.156 56.048 -0.176 0.000 1.159 177 H CB 2.613 32.140 29.762 -0.392 0.000 1.757 177 H HN 0.747 nan 8.280 nan 0.000 0.546 178 G N 1.890 110.604 108.800 -0.144 0.000 2.805 178 G HA2 0.386 4.346 3.960 -0.000 0.000 0.283 178 G HA3 0.386 4.346 3.960 -0.000 0.000 0.283 178 G C -1.500 173.477 174.900 0.128 0.000 1.508 178 G CA -0.457 44.577 45.100 -0.110 0.000 1.042 178 G HN 0.286 nan 8.290 nan 0.000 0.543 179 W N 1.286 122.588 121.300 0.003 0.000 2.850 179 W HA 0.782 5.442 4.660 0.000 0.000 0.349 179 W C -0.671 175.874 176.519 0.043 0.000 1.133 179 W CA -1.367 55.998 57.345 0.034 0.000 1.117 179 W CB 1.875 31.364 29.460 0.049 0.000 1.442 179 W HN 0.317 nan 8.180 nan 0.000 0.575 180 V N 1.508 121.624 119.914 0.337 0.000 2.808 180 V HA 0.360 4.480 4.120 -0.000 0.000 0.308 180 V C -1.275 174.986 176.094 0.278 0.000 1.099 180 V CA -1.107 61.321 62.300 0.214 0.000 0.920 180 V CB 1.860 33.736 31.823 0.090 0.000 1.014 180 V HN 0.382 nan 8.190 nan 0.000 0.425 181 Y N 0.639 121.059 120.300 0.201 0.000 2.429 181 Y HA 0.785 5.335 4.550 -0.000 0.000 0.342 181 Y C -0.444 175.549 175.900 0.155 0.000 1.004 181 Y CA -1.246 56.959 58.100 0.176 0.000 1.075 181 Y CB 1.359 39.925 38.460 0.177 0.000 1.214 181 Y HN 0.610 nan 8.280 nan 0.000 0.455 182 D N 3.243 123.777 120.400 0.223 0.000 2.312 182 D HA 0.058 4.698 4.640 -0.000 0.000 0.252 182 D C 1.252 177.690 176.300 0.230 0.000 1.150 182 D CA -0.092 53.990 54.000 0.136 0.000 0.870 182 D CB 2.043 42.925 40.800 0.136 0.000 1.153 182 D HN 0.705 nan 8.370 nan 0.000 0.457 183 V N 2.653 122.660 119.914 0.155 0.000 2.469 183 V HA -0.197 3.923 4.120 -0.000 0.000 0.251 183 V C 1.640 177.822 176.094 0.147 0.000 1.064 183 V CA 1.211 63.638 62.300 0.211 0.000 1.066 183 V CB -0.508 31.407 31.823 0.152 0.000 0.667 183 V HN 0.444 nan 8.190 nan 0.000 0.461 184 N N 2.075 120.842 118.700 0.112 0.000 2.166 184 N HA -0.145 4.595 4.740 -0.000 0.000 0.186 184 N C 1.450 177.005 175.510 0.075 0.000 1.019 184 N CA 2.201 55.300 53.050 0.082 0.000 0.856 184 N CB -0.219 38.312 38.487 0.074 0.000 0.993 184 N HN 0.973 nan 8.380 nan 0.000 0.426 185 D N -2.891 117.569 120.400 0.100 0.000 2.498 185 D HA 0.180 4.820 4.640 -0.000 0.000 0.223 185 D C 1.087 177.318 176.300 -0.115 0.000 1.125 185 D CA 0.601 54.634 54.000 0.056 0.000 0.835 185 D CB -0.094 40.843 40.800 0.229 0.000 1.086 185 D HN 0.108 nan 8.370 nan 0.000 0.510 186 G N -0.124 108.683 108.800 0.013 0.000 2.155 186 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.257 186 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.257 186 G C -0.169 174.646 174.900 -0.142 0.000 0.983 186 G CA 0.109 45.162 45.100 -0.079 0.000 0.676 186 G HN 0.354 nan 8.290 nan 0.000 0.528 187 F N 0.686 120.689 119.950 0.089 0.000 2.421 187 F HA 0.493 5.020 4.527 -0.000 0.000 0.358 187 F C 1.345 177.198 175.800 0.089 0.000 1.115 187 F CA -0.841 57.188 58.000 0.048 0.000 1.160 187 F CB 0.761 39.775 39.000 0.023 0.000 1.123 187 F HN -0.061 nan 8.300 nan 0.000 0.508 188 L N 4.995 126.353 121.223 0.225 0.000 2.462 188 L HA 0.188 4.528 4.340 -0.000 0.000 0.272 188 L C -0.425 176.474 176.870 0.047 0.000 1.166 188 L CA -0.258 54.675 54.840 0.155 0.000 0.880 188 L CB 0.257 42.315 42.059 -0.002 0.000 1.142 188 L HN 0.295 nan 8.230 nan 0.000 0.473 189 V N 2.346 122.312 119.914 0.086 0.000 2.444 189 V HA 0.176 4.296 4.120 -0.000 0.000 0.294 189 V C -0.212 175.913 176.094 0.051 0.000 1.022 189 V CA -0.819 61.495 62.300 0.024 0.000 0.850 189 V CB 1.860 33.718 31.823 0.059 0.000 0.992 189 V HN 0.619 nan 8.190 nan 0.000 0.426 190 D N 3.663 124.047 120.400 -0.027 0.000 2.383 190 D HA 0.127 4.767 4.640 -0.000 0.000 0.252 190 D C 0.926 177.326 176.300 0.167 0.000 1.166 190 D CA 0.064 54.149 54.000 0.142 0.000 0.879 190 D CB 1.411 42.258 40.800 0.079 0.000 1.164 190 D HN 0.425 nan 8.370 nan 0.000 0.462 191 Q N 2.719 122.655 119.800 0.227 0.000 2.451 191 Q HA 0.160 4.500 4.340 -0.000 0.000 0.206 191 Q C 1.434 177.495 176.000 0.101 0.000 0.947 191 Q CA 0.810 56.690 55.803 0.129 0.000 0.937 191 Q CB 0.687 29.491 28.738 0.111 0.000 1.025 191 Q HN 0.841 nan 8.270 nan 0.000 0.511 192 G N -0.227 108.658 108.800 0.141 0.000 2.238 192 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 192 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 192 G C 0.130 175.098 174.900 0.113 0.000 0.996 192 G CA 0.079 45.242 45.100 0.105 0.000 0.632 192 G HN 0.195 nan 8.290 nan 0.000 0.503 193 V N 2.757 122.751 119.914 0.134 0.000 2.389 193 V HA 0.713 4.833 4.120 -0.000 0.000 0.264 193 V C 0.419 176.600 176.094 0.146 0.000 1.049 193 V CA 0.259 62.651 62.300 0.153 0.000 0.932 193 V CB 1.404 33.349 31.823 0.202 0.000 1.011 193 V HN 0.425 nan 8.190 nan 0.000 0.475 194 M N 5.301 124.973 119.600 0.120 0.000 2.182 194 M HA 0.653 5.133 4.480 -0.000 0.000 0.266 194 M C -1.029 175.295 176.300 0.041 0.000 0.989 194 M CA -0.313 55.028 55.300 0.068 0.000 1.003 194 M CB 1.776 34.450 32.600 0.124 0.000 1.812 194 M HN 0.676 nan 8.290 nan 0.000 0.472 195 A N 2.975 125.817 122.820 0.036 0.000 2.343 195 A HA 0.740 5.060 4.320 -0.000 0.000 0.316 195 A C 0.482 178.077 177.584 0.019 0.000 1.104 195 A CA -0.352 51.702 52.037 0.029 0.000 0.768 195 A CB 0.735 19.837 19.000 0.169 0.000 1.213 195 A HN 0.835 nan 8.150 nan 0.000 0.456 196 T N -1.659 112.768 114.554 -0.212 0.000 3.129 196 T HA 0.499 4.849 4.350 -0.000 0.000 0.267 196 T C 0.297 174.367 174.700 -1.050 0.000 1.018 196 T CA 0.474 62.410 62.100 -0.274 0.000 0.903 196 T CB -0.899 67.885 68.868 -0.140 0.000 1.067 196 T HN 1.914 nan 8.240 nan 0.000 0.549 197 S N -0.536 114.093 115.700 -1.784 0.000 2.688 197 S HA 0.467 4.937 4.470 -0.000 0.000 0.266 197 S C 0.111 173.927 174.600 -1.306 0.000 1.061 197 S CA -0.908 56.090 58.200 -2.002 0.000 0.844 197 S CB 1.483 64.182 63.200 -0.835 0.000 1.103 197 S HN 0.049 nan 8.310 nan 0.000 0.471 198 R N 1.000 121.147 120.500 -0.589 0.000 2.115 198 R HA 0.132 4.472 4.340 -0.000 0.000 0.226 198 R C 2.007 178.256 176.300 -0.084 0.000 1.100 198 R CA 2.082 58.120 56.100 -0.103 0.000 0.980 198 R CB -0.594 29.756 30.300 0.083 0.000 0.875 198 R HN 0.800 nan 8.270 nan 0.000 0.445 199 E N -0.556 119.564 120.200 -0.133 0.000 2.047 199 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 199 E C 1.310 177.872 176.600 -0.063 0.000 0.987 199 E CA 1.936 58.293 56.400 -0.071 0.000 0.799 199 E CB -0.088 29.565 29.700 -0.078 0.000 0.752 199 E HN 0.523 nan 8.360 nan 0.000 0.449 200 T N -0.125 114.348 114.554 -0.135 0.000 2.915 200 T HA -0.159 4.191 4.350 -0.000 0.000 0.269 200 T C 1.970 176.660 174.700 -0.018 0.000 1.071 200 T CA 0.966 63.013 62.100 -0.089 0.000 1.132 200 T CB -0.269 68.515 68.868 -0.139 0.000 0.878 200 T HN 0.122 nan 8.240 nan 0.000 0.479 201 L N 1.159 122.374 121.223 -0.013 0.000 1.994 201 L HA 0.003 4.343 4.340 -0.000 0.000 0.208 201 L C 2.649 179.658 176.870 0.231 0.000 1.071 201 L CA 1.852 56.781 54.840 0.148 0.000 0.745 201 L CB -0.757 41.429 42.059 0.212 0.000 0.892 201 L HN 0.047 nan 8.230 nan 0.000 0.431 202 E N 0.069 120.386 120.200 0.195 0.000 2.023 202 E HA -0.236 4.114 4.350 -0.000 0.000 0.196 202 E C 2.304 179.008 176.600 0.172 0.000 1.003 202 E CA 2.073 58.606 56.400 0.222 0.000 0.809 202 E CB -0.471 29.318 29.700 0.148 0.000 0.755 202 E HN 0.586 nan 8.360 nan 0.000 0.449 203 I N 0.957 121.587 120.570 0.100 0.000 2.127 203 I HA -0.308 3.862 4.170 -0.000 0.000 0.241 203 I C 2.520 178.676 176.117 0.064 0.000 1.075 203 I CA 1.718 63.056 61.300 0.062 0.000 1.334 203 I CB -0.401 37.617 38.000 0.030 0.000 1.040 203 I HN 0.102 nan 8.210 nan 0.000 0.405 204 S N -0.263 115.486 115.700 0.082 0.000 2.453 204 S HA -0.213 4.257 4.470 -0.000 0.000 0.231 204 S C 2.061 176.717 174.600 0.092 0.000 1.005 204 S CA 0.511 58.757 58.200 0.075 0.000 0.949 204 S CB -0.694 62.555 63.200 0.082 0.000 0.774 204 S HN 0.547 nan 8.310 nan 0.000 0.510 205 Y N 2.375 122.676 120.300 0.001 0.000 2.184 205 Y HA 0.126 4.677 4.550 0.000 0.000 0.290 205 Y C 2.464 178.307 175.900 -0.094 0.000 1.129 205 Y CA 1.336 59.394 58.100 -0.070 0.000 1.144 205 Y CB -0.345 37.997 38.460 -0.196 0.000 0.995 205 Y HN 0.119 nan 8.280 nan 0.000 0.513 206 R N 0.139 120.574 120.500 -0.109 0.000 2.091 206 R HA -0.179 4.161 4.340 -0.000 0.000 0.238 206 R C 1.857 178.055 176.300 -0.171 0.000 1.136 206 R CA 1.681 57.676 56.100 -0.175 0.000 0.959 206 R CB -0.345 29.944 30.300 -0.019 0.000 0.856 206 R HN 0.394 nan 8.270 nan 0.000 0.437 207 N N 0.562 119.206 118.700 -0.093 0.000 2.142 207 N HA -0.100 4.640 4.740 -0.000 0.000 0.186 207 N C 1.634 177.089 175.510 -0.093 0.000 1.023 207 N CA 1.429 54.438 53.050 -0.068 0.000 0.852 207 N CB -0.479 37.993 38.487 -0.024 0.000 0.998 207 N HN 0.198 nan 8.380 nan 0.000 0.424 208 A N 1.584 124.338 122.820 -0.110 0.000 1.883 208 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 208 A C 2.085 179.569 177.584 -0.167 0.000 1.186 208 A CA 1.108 53.081 52.037 -0.107 0.000 0.624 208 A CB -0.541 18.416 19.000 -0.072 0.000 0.822 208 A HN 0.132 nan 8.150 nan 0.000 0.444 209 I N -0.209 120.185 120.570 -0.295 0.000 2.252 209 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 209 I C 2.978 179.009 176.117 -0.144 0.000 1.102 209 I CA 1.371 62.510 61.300 -0.269 0.000 1.385 209 I CB -1.689 36.080 38.000 -0.385 0.000 1.064 209 I HN 0.368 nan 8.210 nan 0.000 0.414 210 A N 1.112 123.854 122.820 -0.129 0.000 1.908 210 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 210 A C 2.493 180.047 177.584 -0.050 0.000 1.181 210 A CA 1.619 53.615 52.037 -0.069 0.000 0.627 210 A CB -0.618 18.347 19.000 -0.059 0.000 0.818 210 A HN 0.341 nan 8.150 nan 0.000 0.445 211 R N -0.789 119.678 120.500 -0.056 0.000 2.073 211 R HA -0.037 4.303 4.340 -0.000 0.000 0.234 211 R C 2.058 178.333 176.300 -0.040 0.000 1.134 211 R CA 1.479 57.556 56.100 -0.040 0.000 0.952 211 R CB -0.571 29.709 30.300 -0.034 0.000 0.850 211 R HN 0.501 nan 8.270 nan 0.000 0.433 212 L N 0.579 121.768 121.223 -0.057 0.000 2.261 212 L HA -0.161 4.179 4.340 -0.000 0.000 0.216 212 L C 2.009 178.854 176.870 -0.042 0.000 1.114 212 L CA 1.042 55.848 54.840 -0.058 0.000 0.777 212 L CB -0.162 41.843 42.059 -0.091 0.000 0.910 212 L HN 0.148 nan 8.230 nan 0.000 0.440 213 S N -0.572 115.109 115.700 -0.032 0.000 2.527 213 S HA 0.119 4.589 4.470 -0.000 0.000 0.222 213 S C 0.822 175.419 174.600 -0.005 0.000 0.985 213 S CA 0.172 58.368 58.200 -0.007 0.000 0.921 213 S CB 0.030 63.236 63.200 0.010 0.000 0.772 213 S HN 0.100 nan 8.310 nan 0.000 0.529 214 I N 3.355 123.918 120.570 -0.013 0.000 2.329 214 I HA 0.261 4.431 4.170 -0.000 0.000 0.295 214 I C -0.095 176.014 176.117 -0.013 0.000 1.109 214 I CA -0.469 60.825 61.300 -0.010 0.000 1.297 214 I CB -0.855 37.139 38.000 -0.011 0.000 1.433 214 I HN 0.101 nan 8.210 nan 0.000 0.509 215 L N 5.416 126.632 121.223 -0.012 0.000 2.343 215 L HA 0.363 4.703 4.340 -0.000 0.000 0.275 215 L C 1.007 177.870 176.870 -0.012 0.000 1.056 215 L CA -0.456 54.376 54.840 -0.014 0.000 0.804 215 L CB 1.232 43.282 42.059 -0.016 0.000 1.203 215 L HN 0.380 nan 8.230 nan 0.000 0.440 216 D N 0.795 121.188 120.400 -0.013 0.000 2.336 216 D HA 0.003 4.643 4.640 -0.000 0.000 0.228 216 D C 1.018 177.312 176.300 -0.009 0.000 1.120 216 D CA 0.257 54.250 54.000 -0.011 0.000 0.839 216 D CB 0.490 41.282 40.800 -0.012 0.000 0.932 216 D HN 0.669 nan 8.370 nan 0.000 0.509 217 E N 0.545 120.739 120.200 -0.009 0.000 4.625 217 E HA -0.344 4.006 4.350 -0.000 0.000 0.165 217 E C 1.161 177.757 176.600 -0.006 0.000 1.173 217 E CA 2.359 58.754 56.400 -0.007 0.000 2.452 217 E CB -1.332 28.365 29.700 -0.006 0.000 1.745 217 E HN 0.499 nan 8.360 nan 0.000 0.486 218 E N 0.316 120.512 120.200 -0.006 0.000 2.338 218 E HA -0.047 4.303 4.350 -0.000 0.000 0.197 218 E C 1.443 178.039 176.600 -0.006 0.000 1.007 218 E CA 1.441 57.838 56.400 -0.005 0.000 0.849 218 E CB -0.347 29.351 29.700 -0.005 0.000 0.774 218 E HN 0.595 nan 8.360 nan 0.000 0.506 219 N N 0.214 118.908 118.700 -0.009 0.000 2.392 219 N HA 0.096 4.836 4.740 -0.000 0.000 0.177 219 N C -0.075 175.429 175.510 -0.010 0.000 1.066 219 N CA -0.276 52.767 53.050 -0.011 0.000 0.895 219 N CB 0.380 38.858 38.487 -0.015 0.000 0.988 219 N HN 0.078 nan 8.380 nan 0.000 0.457 220 I N 1.960 122.525 120.570 -0.009 0.000 2.692 220 I HA -0.024 4.146 4.170 -0.000 0.000 0.284 220 I C 0.694 176.808 176.117 -0.006 0.000 1.159 220 I CA -0.200 61.094 61.300 -0.010 0.000 1.423 220 I CB 0.371 38.365 38.000 -0.010 0.000 1.380 220 I HN 0.090 nan 8.210 nan 0.000 0.580 221 L N 0.000 121.220 121.223 -0.006 0.000 2.949 221 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 221 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 221 L CB 0.000 42.060 42.059 0.002 0.000 0.961 221 L HN 0.000 nan 8.230 nan 0.000 0.502