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 3e28_1_D DATA FIRST_RESID 1 DATA SEQUENCE MDKIKQLFAN NYSWAQRMXX XXXXXXXXXX XHQTPHYLWI GCSDSRVPAE DATA SEQUENCE KLTNLEPGEL FVHRNVANQV IHTDFNCLSV VQYAVDVLKI EHIIICGHTN DATA SEQUENCE CGGIHAAMAD KDLGLINNWL LHIRDIWFKH GHLLGKLSPE KRADMLTKIN DATA SEQUENCE VAEQVYNLGR TSIVKSAWER GQKLSLHGWV FDVNDGFLVD QGVMATSRET DATA SEQUENCE LEISYRNAIA RLSI 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 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 D N 0.964 121.367 120.400 0.006 0.000 2.323 2 D HA 0.087 4.727 4.640 -0.000 0.000 0.209 2 D C 1.328 177.638 176.300 0.017 0.000 0.973 2 D CA 1.284 55.288 54.000 0.008 0.000 0.874 2 D CB 0.615 41.417 40.800 0.003 0.000 0.930 2 D HN 0.482 nan 8.370 nan 0.000 0.521 3 K N 0.068 120.479 120.400 0.017 0.000 2.001 3 K HA -0.058 4.262 4.320 -0.000 0.000 0.208 3 K C 1.838 178.461 176.600 0.039 0.000 1.048 3 K CA 0.709 57.008 56.287 0.019 0.000 0.932 3 K CB 0.139 32.644 32.500 0.009 0.000 0.715 3 K HN 0.167 nan 8.250 nan 0.000 0.437 4 I N 1.926 122.532 120.570 0.059 0.000 2.394 4 I HA -0.192 3.978 4.170 -0.000 0.000 0.251 4 I C 1.948 178.190 176.117 0.208 0.000 1.136 4 I CA 1.369 62.743 61.300 0.123 0.000 1.425 4 I CB -0.755 37.322 38.000 0.128 0.000 1.079 4 I HN 0.172 nan 8.210 nan 0.000 0.425 5 K N 0.296 120.767 120.400 0.118 0.000 2.103 5 K HA -0.259 4.061 4.320 -0.000 0.000 0.207 5 K C 2.121 178.790 176.600 0.114 0.000 1.048 5 K CA 1.417 57.762 56.287 0.096 0.000 0.930 5 K CB -0.094 32.419 32.500 0.021 0.000 0.716 5 K HN 0.162 nan 8.250 nan 0.000 0.444 6 Q N 1.151 120.997 119.800 0.077 0.000 2.046 6 Q HA -0.062 4.278 4.340 -0.000 0.000 0.200 6 Q C 1.938 177.972 176.000 0.056 0.000 0.975 6 Q CA 1.304 57.139 55.803 0.053 0.000 0.836 6 Q CB -0.177 28.576 28.738 0.026 0.000 0.896 6 Q HN 0.223 nan 8.270 nan 0.000 0.428 7 L N -0.607 120.637 121.223 0.036 0.000 1.997 7 L HA -0.239 4.101 4.340 -0.000 0.000 0.216 7 L C 2.280 179.117 176.870 -0.056 0.000 1.074 7 L CA 1.783 56.592 54.840 -0.052 0.000 0.763 7 L CB -0.894 41.084 42.059 -0.135 0.000 0.890 7 L HN 0.264 nan 8.230 nan 0.000 0.434 8 F N 0.166 120.122 119.950 0.011 0.000 2.095 8 F HA -0.227 4.300 4.527 0.000 0.000 0.298 8 F C 2.685 178.523 175.800 0.064 0.000 1.104 8 F CA 1.458 59.481 58.000 0.038 0.000 1.232 8 F CB -0.618 38.383 39.000 0.002 0.000 0.987 8 F HN 0.043 nan 8.300 nan 0.000 0.475 9 A N 0.225 123.156 122.820 0.186 0.000 1.877 9 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 9 A C 2.078 179.761 177.584 0.166 0.000 1.186 9 A CA 1.992 54.096 52.037 0.111 0.000 0.620 9 A CB -0.804 18.225 19.000 0.049 0.000 0.822 9 A HN 0.356 nan 8.150 nan 0.000 0.443 10 N N 0.513 119.283 118.700 0.116 0.000 2.084 10 N HA -0.178 4.562 4.740 -0.000 0.000 0.190 10 N C 1.715 177.324 175.510 0.164 0.000 1.030 10 N CA 1.447 54.561 53.050 0.106 0.000 0.849 10 N CB -0.778 37.725 38.487 0.027 0.000 1.012 10 N HN 0.708 nan 8.380 nan 0.000 0.423 11 N N -0.002 118.771 118.700 0.121 0.000 2.104 11 N HA -0.218 4.522 4.740 -0.000 0.000 0.190 11 N C 1.668 177.385 175.510 0.345 0.000 1.024 11 N CA 0.924 54.083 53.050 0.181 0.000 0.853 11 N CB -0.248 38.254 38.487 0.025 0.000 1.008 11 N HN 0.198 nan 8.380 nan 0.000 0.424 12 Y N 1.955 122.352 120.300 0.162 0.000 2.053 12 Y HA -0.257 4.293 4.550 -0.000 0.000 0.277 12 Y C 3.067 179.044 175.900 0.129 0.000 1.159 12 Y CA 2.607 60.793 58.100 0.144 0.000 1.125 12 Y CB -0.711 37.823 38.460 0.123 0.000 0.969 12 Y HN 0.259 nan 8.280 nan 0.000 0.492 13 S N -1.701 114.180 115.700 0.302 0.000 2.453 13 S HA -0.209 4.261 4.470 -0.000 0.000 0.231 13 S C 1.790 176.480 174.600 0.150 0.000 1.005 13 S CA 0.717 59.025 58.200 0.181 0.000 0.949 13 S CB -1.220 62.083 63.200 0.172 0.000 0.774 13 S HN 0.677 nan 8.310 nan 0.000 0.510 14 W N 2.653 123.968 121.300 0.026 0.000 2.381 14 W HA 0.123 4.783 4.660 -0.000 0.000 0.301 14 W C 2.425 178.930 176.519 -0.022 0.000 1.205 14 W CA 1.285 58.629 57.345 -0.002 0.000 1.285 14 W CB -0.536 28.920 29.460 -0.007 0.000 1.133 14 W HN 0.324 nan 8.180 nan 0.000 0.521 15 A N 0.117 122.931 122.820 -0.010 0.000 1.897 15 A HA -0.198 4.122 4.320 -0.000 0.000 0.215 15 A C 1.845 179.251 177.584 -0.297 0.000 1.181 15 A CA 1.826 53.688 52.037 -0.290 0.000 0.620 15 A CB -0.870 18.122 19.000 -0.012 0.000 0.821 15 A HN 0.471 nan 8.150 nan 0.000 0.443 16 Q N -0.518 119.163 119.800 -0.200 0.000 2.124 16 Q HA -0.055 4.285 4.340 -0.000 0.000 0.202 16 Q C 1.552 177.450 176.000 -0.169 0.000 0.977 16 Q CA 0.857 56.551 55.803 -0.182 0.000 0.850 16 Q CB -0.066 28.582 28.738 -0.150 0.000 0.901 16 Q HN 0.553 nan 8.270 nan 0.000 0.429 17 R N 0.091 120.488 120.500 -0.172 0.000 2.822 17 R HA 0.065 4.405 4.340 -0.000 0.000 0.277 17 R C -0.075 176.036 176.300 -0.316 0.000 1.102 17 R CA 0.100 56.087 56.100 -0.189 0.000 1.207 17 R CB 0.325 30.541 30.300 -0.139 0.000 1.139 17 R HN 0.086 nan 8.270 nan 0.000 0.557 33 Q N 0.822 120.822 119.800 0.334 0.000 2.593 33 Q HA 0.333 4.673 4.340 -0.000 0.000 0.242 33 Q C -1.717 174.254 176.000 -0.049 0.000 0.944 33 Q CA -0.306 55.576 55.803 0.131 0.000 1.041 33 Q CB 1.167 30.005 28.738 0.167 0.000 1.588 33 Q HN 0.644 nan 8.270 nan 0.000 0.464 34 T N 5.888 120.350 114.554 -0.152 0.000 2.869 34 T HA 0.556 4.906 4.350 -0.000 0.000 0.295 34 T C -2.417 172.010 174.700 -0.454 0.000 0.987 34 T CA -0.951 60.964 62.100 -0.308 0.000 1.109 34 T CB 0.749 69.430 68.868 -0.311 0.000 0.932 34 T HN 0.432 nan 8.240 nan 0.000 0.518 35 P HA 0.296 nan 4.420 nan 0.000 0.284 35 P C -0.161 176.894 177.300 -0.409 0.000 1.253 35 P CA -0.472 62.476 63.100 -0.252 0.000 0.800 35 P CB 0.895 32.553 31.700 -0.071 0.000 0.961 36 H N 0.957 120.050 119.070 0.039 0.000 2.893 36 H HA 0.231 4.787 4.556 -0.000 0.000 0.270 36 H C -0.286 174.886 175.328 -0.260 0.000 1.095 36 H CA 0.341 56.288 56.048 -0.167 0.000 1.186 36 H CB 0.328 29.894 29.762 -0.327 0.000 1.562 36 H HN 0.454 nan 8.280 nan 0.000 0.536 37 Y N 0.303 120.771 120.300 0.280 0.000 2.504 37 Y HA 0.295 4.845 4.550 -0.000 0.000 0.344 37 Y C -0.692 175.390 175.900 0.303 0.000 1.023 37 Y CA -1.186 57.096 58.100 0.304 0.000 1.020 37 Y CB 2.083 40.737 38.460 0.322 0.000 1.282 37 Y HN -0.165 nan 8.280 nan 0.000 0.454 38 L N 4.126 125.613 121.223 0.439 0.000 2.264 38 L HA 0.393 4.733 4.340 -0.000 0.000 0.289 38 L C -1.228 175.856 176.870 0.358 0.000 1.044 38 L CA -0.743 54.337 54.840 0.399 0.000 0.807 38 L CB 0.395 42.635 42.059 0.301 0.000 1.192 38 L HN 0.762 nan 8.230 nan 0.000 0.425 39 W N 8.345 129.724 121.300 0.130 0.000 2.329 39 W HA 0.446 5.106 4.660 -0.000 0.000 0.312 39 W C -1.388 175.160 176.519 0.049 0.000 1.054 39 W CA -0.910 56.470 57.345 0.058 0.000 1.245 39 W CB 1.381 30.859 29.460 0.029 0.000 1.255 39 W HN 0.410 nan 8.180 nan 0.000 0.436 40 I N 6.977 127.518 120.570 -0.048 0.000 2.330 40 I HA 0.389 4.559 4.170 -0.000 0.000 0.286 40 I C 0.705 176.776 176.117 -0.076 0.000 1.025 40 I CA -0.176 61.151 61.300 0.045 0.000 1.197 40 I CB 0.780 38.802 38.000 0.037 0.000 1.358 40 I HN 0.408 nan 8.210 nan 0.000 0.467 41 G N 4.307 113.174 108.800 0.111 0.000 3.042 41 G HA2 0.467 4.427 3.960 -0.000 0.000 0.278 41 G HA3 0.467 4.427 3.960 -0.000 0.000 0.278 41 G C -1.508 173.457 174.900 0.107 0.000 1.371 41 G CA -0.476 44.703 45.100 0.131 0.000 1.009 41 G HN 0.562 nan 8.290 nan 0.000 0.523 42 C N -0.129 119.222 119.300 0.086 0.000 2.350 42 C HA 0.584 5.044 4.460 -0.000 0.000 0.348 42 C C 2.118 177.104 174.990 -0.008 0.000 1.260 42 C CA -0.124 58.939 59.018 0.075 0.000 1.966 42 C CB 0.692 28.540 27.740 0.179 0.000 2.380 42 C HN 0.687 nan 8.230 nan 0.000 0.535 43 S N 2.497 118.197 115.700 0.001 0.000 2.400 43 S HA -0.184 4.286 4.470 -0.000 0.000 0.232 43 S C 1.096 175.678 174.600 -0.029 0.000 1.025 43 S CA 2.197 60.374 58.200 -0.039 0.000 0.993 43 S CB -0.286 62.884 63.200 -0.051 0.000 0.808 43 S HN 0.995 nan 8.310 nan 0.000 0.478 44 D N 0.959 121.373 120.400 0.024 0.000 2.340 44 D HA 0.095 4.735 4.640 -0.000 0.000 0.217 44 D C 0.589 176.899 176.300 0.017 0.000 1.081 44 D CA -0.097 53.932 54.000 0.050 0.000 0.842 44 D CB -0.230 40.640 40.800 0.116 0.000 0.934 44 D HN 0.276 nan 8.370 nan 0.000 0.511 45 S N -0.512 115.041 115.700 -0.245 0.000 2.584 45 S HA 0.294 4.764 4.470 -0.000 0.000 0.270 45 S C 0.874 175.364 174.600 -0.184 0.000 1.346 45 S CA -0.617 57.266 58.200 -0.528 0.000 1.018 45 S CB 2.020 64.800 63.200 -0.700 0.000 0.899 45 S HN 0.251 nan 8.310 nan 0.000 0.542 46 R N 0.097 120.530 120.500 -0.112 0.000 2.302 46 R HA 0.245 4.585 4.340 -0.000 0.000 0.187 46 R C -0.412 175.828 176.300 -0.101 0.000 0.904 46 R CA 0.050 56.111 56.100 -0.064 0.000 1.105 46 R CB -0.124 30.181 30.300 0.009 0.000 1.239 46 R HN 0.515 nan 8.270 nan 0.000 0.620 47 V N 5.364 125.206 119.914 -0.120 0.000 2.479 47 V HA 0.104 4.224 4.120 -0.000 0.000 0.281 47 V C -2.087 173.830 176.094 -0.295 0.000 1.031 47 V CA -1.242 60.936 62.300 -0.203 0.000 1.038 47 V CB 0.438 32.095 31.823 -0.278 0.000 0.981 47 V HN 0.083 nan 8.190 nan 0.000 0.478 48 P HA 0.156 nan 4.420 nan 0.000 0.269 48 P C 0.701 177.768 177.300 -0.388 0.000 1.215 48 P CA -0.110 62.824 63.100 -0.277 0.000 0.780 48 P CB 0.802 32.366 31.700 -0.227 0.000 0.898 49 A N 2.426 124.940 122.820 -0.510 0.000 1.940 49 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 49 A C 1.919 179.102 177.584 -0.668 0.000 1.176 49 A CA 1.842 53.344 52.037 -0.892 0.000 0.631 49 A CB -1.095 16.909 19.000 -1.660 0.000 0.814 49 A HN 0.563 nan 8.150 nan 0.000 0.446 50 E N -0.382 119.554 120.200 -0.441 0.000 2.077 50 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 50 E C 2.031 178.502 176.600 -0.215 0.000 0.989 50 E CA 1.618 57.849 56.400 -0.283 0.000 0.800 50 E CB -0.148 29.441 29.700 -0.185 0.000 0.746 50 E HN 0.705 nan 8.360 nan 0.000 0.452 51 K N 0.283 120.557 120.400 -0.209 0.000 2.001 51 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 51 K C 2.020 178.539 176.600 -0.135 0.000 1.048 51 K CA 1.255 57.456 56.287 -0.144 0.000 0.932 51 K CB -0.103 32.314 32.500 -0.138 0.000 0.715 51 K HN 0.157 nan 8.250 nan 0.000 0.437 52 L N -0.377 120.723 121.223 -0.205 0.000 2.156 52 L HA 0.006 4.346 4.340 -0.000 0.000 0.208 52 L C 2.113 178.940 176.870 -0.071 0.000 1.095 52 L CA 1.963 56.722 54.840 -0.135 0.000 0.770 52 L CB -1.474 40.408 42.059 -0.295 0.000 0.914 52 L HN 0.169 nan 8.230 nan 0.000 0.439 53 T N -3.960 110.496 114.554 -0.164 0.000 3.055 53 T HA -0.007 4.343 4.350 -0.000 0.000 0.265 53 T C 1.231 175.885 174.700 -0.076 0.000 1.111 53 T CA 0.580 62.609 62.100 -0.117 0.000 1.118 53 T CB -0.708 68.017 68.868 -0.237 0.000 0.909 53 T HN 0.502 nan 8.240 nan 0.000 0.501 54 N N 0.385 119.039 118.700 -0.077 0.000 2.735 54 N HA -0.126 4.614 4.740 -0.000 0.000 0.248 54 N C -0.589 174.908 175.510 -0.022 0.000 1.083 54 N CA 0.197 53.226 53.050 -0.035 0.000 0.703 54 N CB -1.828 36.656 38.487 -0.005 0.000 1.005 54 N HN 0.410 nan 8.380 nan 0.000 0.550 55 L N 0.577 121.776 121.223 -0.040 0.000 2.448 55 L HA 0.388 4.728 4.340 -0.000 0.000 0.258 55 L C 0.822 177.711 176.870 0.031 0.000 1.104 55 L CA -0.203 54.639 54.840 0.004 0.000 0.800 55 L CB 0.656 42.706 42.059 -0.014 0.000 1.241 55 L HN 0.226 nan 8.230 nan 0.000 0.472 56 E N 1.742 121.988 120.200 0.075 0.000 2.376 56 E HA 0.117 4.467 4.350 -0.000 0.000 0.266 56 E C -2.157 174.489 176.600 0.077 0.000 1.009 56 E CA -1.324 55.123 56.400 0.078 0.000 0.902 56 E CB 0.197 29.959 29.700 0.103 0.000 0.972 56 E HN 0.271 nan 8.360 nan 0.000 0.439 57 P HA -0.021 nan 4.420 nan 0.000 0.262 57 P C 0.610 177.958 177.300 0.079 0.000 1.199 57 P CA 0.834 63.968 63.100 0.056 0.000 0.763 57 P CB 0.628 32.359 31.700 0.052 0.000 0.790 58 G N 2.966 111.819 108.800 0.088 0.000 2.253 58 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.209 58 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.209 58 G C 1.109 176.087 174.900 0.130 0.000 0.997 58 G CA -0.295 44.874 45.100 0.116 0.000 0.640 58 G HN 0.465 nan 8.290 nan 0.000 0.496 59 E N 0.039 120.334 120.200 0.158 0.000 2.153 59 E HA 0.018 4.368 4.350 -0.000 0.000 0.194 59 E C 1.073 177.875 176.600 0.336 0.000 0.988 59 E CA 0.666 57.222 56.400 0.260 0.000 0.811 59 E CB 0.048 29.953 29.700 0.342 0.000 0.746 59 E HN 0.530 nan 8.360 nan 0.000 0.466 60 L N 1.309 122.672 121.223 0.233 0.000 2.275 60 L HA 0.260 4.599 4.340 -0.000 0.000 0.288 60 L C -0.318 176.723 176.870 0.286 0.000 1.046 60 L CA -0.736 54.251 54.840 0.246 0.000 0.805 60 L CB 0.695 42.770 42.059 0.028 0.000 1.193 60 L HN -0.091 nan 8.230 nan 0.000 0.426 61 F N 4.526 124.581 119.950 0.176 0.000 2.391 61 F HA 0.466 4.993 4.527 -0.000 0.000 0.359 61 F C -0.341 175.580 175.800 0.201 0.000 1.122 61 F CA -0.632 57.462 58.000 0.156 0.000 1.120 61 F CB 1.140 40.221 39.000 0.136 0.000 1.142 61 F HN 0.008 nan 8.300 nan 0.000 0.483 62 V N 6.358 126.146 119.914 -0.209 0.000 2.409 62 V HA 0.231 4.351 4.120 -0.000 0.000 0.291 62 V C -0.819 175.211 176.094 -0.107 0.000 1.020 62 V CA -0.772 61.498 62.300 -0.050 0.000 0.848 62 V CB 1.173 32.970 31.823 -0.044 0.000 0.990 62 V HN 0.732 nan 8.190 nan 0.000 0.430 63 H N 5.036 124.066 119.070 -0.068 0.000 2.459 63 H HA 0.703 5.259 4.556 -0.000 0.000 0.332 63 H C -0.288 175.061 175.328 0.035 0.000 1.094 63 H CA -0.487 55.533 56.048 -0.047 0.000 1.224 63 H CB 0.972 30.717 29.762 -0.028 0.000 1.449 63 H HN 0.579 nan 8.280 nan 0.000 0.484 64 R N 3.883 124.093 120.500 -0.483 0.000 2.502 64 R HA 0.293 4.633 4.340 -0.000 0.000 0.300 64 R C -0.982 175.093 176.300 -0.376 0.000 0.984 64 R CA -0.952 54.985 56.100 -0.272 0.000 0.882 64 R CB 1.169 31.387 30.300 -0.138 0.000 1.180 64 R HN 0.880 nan 8.270 nan 0.000 0.444 65 N N -0.724 117.891 118.700 -0.141 0.000 2.902 65 N HA 0.275 5.015 4.740 -0.000 0.000 0.268 65 N C -1.218 174.348 175.510 0.094 0.000 1.450 65 N CA -0.861 52.164 53.050 -0.041 0.000 0.819 65 N CB 0.971 39.552 38.487 0.157 0.000 1.540 65 N HN 0.086 nan 8.380 nan 0.000 0.545 66 V N 0.406 120.393 119.914 0.122 0.000 2.439 66 V HA 0.493 4.613 4.120 -0.000 0.000 0.271 66 V C 0.963 177.302 176.094 0.409 0.000 1.040 66 V CA 0.502 62.929 62.300 0.211 0.000 1.002 66 V CB -0.480 31.395 31.823 0.087 0.000 1.000 66 V HN 1.179 nan 8.190 nan 0.000 0.477 67 A N 5.298 128.286 122.820 0.280 0.000 2.952 67 A HA -0.199 4.121 4.320 -0.000 0.000 0.252 67 A C 0.898 178.607 177.584 0.209 0.000 1.323 67 A CA 0.737 52.916 52.037 0.238 0.000 0.957 67 A CB -2.216 16.913 19.000 0.215 0.000 1.130 67 A HN 2.032 nan 8.150 nan 0.000 0.799 68 N N -1.896 116.936 118.700 0.220 0.000 2.696 68 N HA -0.231 4.509 4.740 -0.000 0.000 0.256 68 N C -0.327 175.268 175.510 0.141 0.000 1.031 68 N CA 1.522 54.674 53.050 0.170 0.000 0.730 68 N CB -1.607 36.954 38.487 0.122 0.000 0.894 68 N HN 0.931 nan 8.380 nan 0.000 0.544 69 Q N 0.041 119.954 119.800 0.187 0.000 2.222 69 Q HA 0.554 4.894 4.340 -0.000 0.000 0.252 69 Q C -0.158 175.862 176.000 0.032 0.000 0.926 69 Q CA -0.830 55.008 55.803 0.058 0.000 0.899 69 Q CB 2.232 30.925 28.738 -0.075 0.000 1.250 69 Q HN 0.240 nan 8.270 nan 0.000 0.441 70 V N 4.260 124.130 119.914 -0.073 0.000 2.257 70 V HA 0.295 4.415 4.120 -0.000 0.000 0.269 70 V C -0.136 175.809 176.094 -0.248 0.000 1.040 70 V CA -0.349 61.885 62.300 -0.111 0.000 0.813 70 V CB 0.318 32.089 31.823 -0.086 0.000 1.065 70 V HN 0.657 nan 8.190 nan 0.000 0.457 71 I N 4.133 124.507 120.570 -0.327 0.000 2.441 71 I HA 0.230 4.400 4.170 -0.000 0.000 0.287 71 I C 1.673 177.584 176.117 -0.344 0.000 1.049 71 I CA -0.412 60.558 61.300 -0.549 0.000 1.381 71 I CB 0.975 38.555 38.000 -0.700 0.000 1.409 71 I HN 0.613 nan 8.210 nan 0.000 0.523 72 H N 3.368 122.285 119.070 -0.256 0.000 2.426 72 H HA -0.120 4.436 4.556 -0.000 0.000 0.298 72 H C 1.594 176.844 175.328 -0.131 0.000 1.107 72 H CA 1.941 57.888 56.048 -0.170 0.000 1.298 72 H CB -0.361 29.319 29.762 -0.136 0.000 1.377 72 H HN 0.647 nan 8.280 nan 0.000 0.519 73 T N -1.552 112.999 114.554 -0.006 0.000 3.174 73 T HA 0.070 4.420 4.350 -0.000 0.000 0.269 73 T C 0.175 174.903 174.700 0.048 0.000 1.017 73 T CA -0.406 61.710 62.100 0.027 0.000 0.899 73 T CB 0.088 68.993 68.868 0.062 0.000 1.077 73 T HN 0.010 nan 8.240 nan 0.000 0.552 74 D N 0.797 121.204 120.400 0.012 0.000 2.365 74 D HA 0.231 4.871 4.640 -0.000 0.000 0.237 74 D C 0.557 176.917 176.300 0.099 0.000 1.190 74 D CA -1.180 52.883 54.000 0.106 0.000 0.867 74 D CB 0.061 40.935 40.800 0.122 0.000 1.050 74 D HN 0.118 nan 8.370 nan 0.000 0.491 75 F N 3.654 123.635 119.950 0.052 0.000 2.161 75 F HA -0.206 4.321 4.527 0.000 0.000 0.300 75 F C 2.063 177.878 175.800 0.024 0.000 1.089 75 F CA 1.166 59.184 58.000 0.031 0.000 1.282 75 F CB -0.010 39.010 39.000 0.033 0.000 1.010 75 F HN 0.431 nan 8.300 nan 0.000 0.485 76 N N -0.035 118.814 118.700 0.248 0.000 2.039 76 N HA -0.237 4.503 4.740 -0.000 0.000 0.193 76 N C 2.216 177.718 175.510 -0.013 0.000 1.044 76 N CA 1.884 55.036 53.050 0.170 0.000 0.847 76 N CB -1.094 37.520 38.487 0.211 0.000 1.030 76 N HN 0.412 nan 8.380 nan 0.000 0.422 77 C N 0.681 119.917 119.300 -0.105 0.000 2.440 77 C HA 0.092 4.552 4.460 -0.000 0.000 0.278 77 C C 2.741 177.594 174.990 -0.229 0.000 1.295 77 C CA 0.136 58.927 59.018 -0.379 0.000 1.738 77 C CB -1.419 26.181 27.740 -0.233 0.000 1.987 77 C HN 0.446 nan 8.230 nan 0.000 0.492 78 L N 1.591 122.713 121.223 -0.167 0.000 2.046 78 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 78 L C 2.938 179.687 176.870 -0.201 0.000 1.077 78 L CA 2.668 57.389 54.840 -0.198 0.000 0.747 78 L CB -1.524 40.377 42.059 -0.263 0.000 0.896 78 L HN 0.645 nan 8.230 nan 0.000 0.432 79 S N -1.401 114.174 115.700 -0.209 0.000 2.383 79 S HA -0.132 4.338 4.470 -0.000 0.000 0.227 79 S C 2.079 176.689 174.600 0.017 0.000 1.026 79 S CA 1.180 59.303 58.200 -0.129 0.000 0.981 79 S CB -0.826 62.355 63.200 -0.032 0.000 0.818 79 S HN 0.182 nan 8.310 nan 0.000 0.472 80 V N 1.459 121.386 119.914 0.021 0.000 2.343 80 V HA -0.118 4.002 4.120 -0.000 0.000 0.247 80 V C 2.487 178.687 176.094 0.177 0.000 1.051 80 V CA 1.929 64.318 62.300 0.149 0.000 1.036 80 V CB -0.488 31.358 31.823 0.039 0.000 0.654 80 V HN 0.510 nan 8.190 nan 0.000 0.451 81 V N 0.058 119.987 119.914 0.026 0.000 2.295 81 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 81 V C 2.537 178.633 176.094 0.003 0.000 1.049 81 V CA 2.421 64.724 62.300 0.005 0.000 1.024 81 V CB -0.793 30.984 31.823 -0.077 0.000 0.648 81 V HN 0.624 nan 8.190 nan 0.000 0.447 82 Q N -0.732 119.058 119.800 -0.018 0.000 2.135 82 Q HA -0.263 4.077 4.340 -0.000 0.000 0.204 82 Q C 2.198 178.228 176.000 0.051 0.000 0.981 82 Q CA 2.217 58.007 55.803 -0.021 0.000 0.856 82 Q CB -0.328 28.381 28.738 -0.048 0.000 0.902 82 Q HN 0.760 nan 8.270 nan 0.000 0.425 83 Y N 0.453 120.741 120.300 -0.019 0.000 2.220 83 Y HA -0.055 4.495 4.550 -0.000 0.000 0.291 83 Y C 2.147 178.007 175.900 -0.067 0.000 1.129 83 Y CA 1.491 59.578 58.100 -0.021 0.000 1.161 83 Y CB -0.629 37.855 38.460 0.040 0.000 0.997 83 Y HN 0.152 nan 8.280 nan 0.000 0.522 84 A N -0.364 122.435 122.820 -0.035 0.000 1.865 84 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 84 A C 2.361 179.838 177.584 -0.177 0.000 1.191 84 A CA 2.423 54.360 52.037 -0.166 0.000 0.623 84 A CB -1.371 17.685 19.000 0.093 0.000 0.826 84 A HN 0.315 nan 8.150 nan 0.000 0.444 85 V N 0.426 120.277 119.914 -0.106 0.000 2.244 85 V HA -0.200 3.920 4.120 -0.000 0.000 0.244 85 V C 2.135 178.152 176.094 -0.128 0.000 1.042 85 V CA 2.385 64.614 62.300 -0.118 0.000 1.006 85 V CB -0.823 30.922 31.823 -0.130 0.000 0.641 85 V HN 0.507 nan 8.190 nan 0.000 0.446 86 D N -0.632 119.702 120.400 -0.110 0.000 2.234 86 D HA -0.039 4.601 4.640 -0.000 0.000 0.205 86 D C 1.861 178.097 176.300 -0.106 0.000 0.962 86 D CA 0.936 54.882 54.000 -0.090 0.000 0.855 86 D CB 0.158 40.925 40.800 -0.055 0.000 0.951 86 D HN 0.361 nan 8.370 nan 0.000 0.500 87 V N 0.024 119.837 119.914 -0.168 0.000 2.599 87 V HA 0.057 4.177 4.120 -0.000 0.000 0.237 87 V C 2.251 178.160 176.094 -0.309 0.000 1.081 87 V CA 0.325 62.501 62.300 -0.207 0.000 1.107 87 V CB -0.216 31.493 31.823 -0.189 0.000 0.808 87 V HN 0.069 nan 8.190 nan 0.000 0.486 88 L N -0.040 120.893 121.223 -0.484 0.000 2.478 88 L HA 0.107 4.447 4.340 -0.000 0.000 0.223 88 L C 0.954 177.656 176.870 -0.281 0.000 1.140 88 L CA 0.416 54.981 54.840 -0.458 0.000 0.842 88 L CB -0.293 41.364 42.059 -0.669 0.000 0.953 88 L HN 0.335 nan 8.230 nan 0.000 0.452 89 K N 0.257 120.527 120.400 -0.217 0.000 3.129 89 K HA -0.174 4.146 4.320 -0.000 0.000 0.273 89 K C 0.002 176.530 176.600 -0.119 0.000 1.123 89 K CA 0.671 56.873 56.287 -0.142 0.000 0.800 89 K CB -2.171 30.262 32.500 -0.113 0.000 1.238 89 K HN 0.331 nan 8.250 nan 0.000 0.492 90 I N 1.381 121.873 120.570 -0.130 0.000 2.618 90 I HA -0.082 4.088 4.170 -0.000 0.000 0.284 90 I C 1.636 177.704 176.117 -0.083 0.000 1.146 90 I CA 0.611 61.865 61.300 -0.076 0.000 1.425 90 I CB 0.388 38.367 38.000 -0.034 0.000 1.383 90 I HN 0.120 nan 8.210 nan 0.000 0.562 91 E N 4.911 125.032 120.200 -0.131 0.000 2.481 91 E HA 0.128 4.478 4.350 -0.000 0.000 0.198 91 E C -0.627 175.660 176.600 -0.521 0.000 1.027 91 E CA 0.175 56.385 56.400 -0.316 0.000 0.900 91 E CB 0.334 29.789 29.700 -0.409 0.000 0.993 91 E HN 0.509 nan 8.360 nan 0.000 0.482 92 H N 0.171 119.307 119.070 0.111 0.000 2.934 92 H HA 0.363 4.919 4.556 -0.000 0.000 0.340 92 H C -0.685 174.774 175.328 0.217 0.000 1.008 92 H CA -0.511 55.673 56.048 0.225 0.000 1.317 92 H CB 1.364 31.287 29.762 0.268 0.000 1.670 92 H HN -0.052 nan 8.280 nan 0.000 0.516 93 I N 4.729 125.468 120.570 0.282 0.000 2.378 93 I HA 0.315 4.485 4.170 -0.000 0.000 0.291 93 I C 0.035 176.199 176.117 0.077 0.000 0.992 93 I CA -0.486 60.908 61.300 0.157 0.000 1.154 93 I CB 1.487 39.515 38.000 0.047 0.000 1.315 93 I HN 0.311 nan 8.210 nan 0.000 0.448 94 I N 7.098 127.624 120.570 -0.073 0.000 2.378 94 I HA 0.427 4.597 4.170 -0.000 0.000 0.291 94 I C -0.325 175.468 176.117 -0.539 0.000 0.992 94 I CA -0.520 60.506 61.300 -0.457 0.000 1.154 94 I CB 1.852 39.381 38.000 -0.784 0.000 1.315 94 I HN 0.382 nan 8.210 nan 0.000 0.448 95 I N 5.653 125.927 120.570 -0.494 0.000 2.336 95 I HA 0.264 4.434 4.170 -0.000 0.000 0.292 95 I C -0.521 175.326 176.117 -0.449 0.000 0.991 95 I CA -0.336 60.736 61.300 -0.380 0.000 1.227 95 I CB 1.553 39.444 38.000 -0.181 0.000 1.366 95 I HN 0.568 nan 8.210 nan 0.000 0.466 96 C N 6.430 125.456 119.300 -0.457 0.000 2.316 96 C HA 0.737 5.197 4.460 -0.000 0.000 0.324 96 C C 0.771 175.784 174.990 0.038 0.000 1.226 96 C CA -0.302 58.571 59.018 -0.242 0.000 1.450 96 C CB -0.364 27.124 27.740 -0.421 0.000 2.123 96 C HN 0.952 nan 8.230 nan 0.000 0.454 97 G N 3.258 112.143 108.800 0.141 0.000 2.525 97 G HA2 0.701 4.661 3.960 -0.000 0.000 0.287 97 G HA3 0.701 4.661 3.960 -0.000 0.000 0.287 97 G C -0.854 174.288 174.900 0.403 0.000 1.350 97 G CA -0.176 45.075 45.100 0.253 0.000 1.039 97 G HN 1.078 nan 8.290 nan 0.000 0.513 98 H N -3.717 115.461 119.070 0.180 0.000 3.003 98 H HA 0.589 5.145 4.556 -0.000 0.000 0.327 98 H C -0.230 175.182 175.328 0.140 0.000 1.353 98 H CA -0.519 55.663 56.048 0.222 0.000 1.142 98 H CB 0.833 30.791 29.762 0.326 0.000 1.864 98 H HN 0.710 nan 8.280 nan 0.000 0.529 99 T N -0.900 113.639 114.554 -0.026 0.000 2.849 99 T HA 0.209 4.559 4.350 -0.000 0.000 0.284 99 T C 0.206 174.821 174.700 -0.140 0.000 1.004 99 T CA -0.190 61.851 62.100 -0.097 0.000 1.021 99 T CB 0.041 68.883 68.868 -0.044 0.000 1.013 99 T HN 0.922 nan 8.240 nan 0.000 0.527 100 N N -1.157 117.505 118.700 -0.063 0.000 2.686 100 N HA -0.173 4.567 4.740 -0.000 0.000 0.261 100 N C -0.224 175.248 175.510 -0.063 0.000 1.001 100 N CA 0.271 53.316 53.050 -0.008 0.000 0.764 100 N CB -1.768 36.706 38.487 -0.022 0.000 0.898 100 N HN 0.847 nan 8.380 nan 0.000 0.544 101 C N -0.040 119.189 119.300 -0.118 0.000 2.482 101 C HA 0.453 4.913 4.460 -0.000 0.000 0.378 101 C C 2.241 177.300 174.990 0.115 0.000 1.284 101 C CA 0.106 59.012 59.018 -0.187 0.000 1.826 101 C CB -0.331 27.254 27.740 -0.259 0.000 2.473 101 C HN 0.681 nan 8.230 nan 0.000 0.562 102 G N 4.388 113.268 108.800 0.134 0.000 2.446 102 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.217 102 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.217 102 G C 1.575 176.564 174.900 0.149 0.000 1.168 102 G CA 1.071 46.246 45.100 0.126 0.000 0.771 102 G HN 1.064 nan 8.290 nan 0.000 0.551 103 G N 0.568 109.458 108.800 0.150 0.000 2.421 103 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.217 103 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.217 103 G C 1.651 176.619 174.900 0.113 0.000 1.143 103 G CA 0.568 45.757 45.100 0.148 0.000 0.784 103 G HN 0.319 nan 8.290 nan 0.000 0.541 104 I N 0.876 121.488 120.570 0.070 0.000 2.179 104 I HA -0.138 4.032 4.170 -0.000 0.000 0.242 104 I C 2.375 178.424 176.117 -0.115 0.000 1.088 104 I CA 1.411 62.686 61.300 -0.042 0.000 1.357 104 I CB -1.225 36.710 38.000 -0.108 0.000 1.051 104 I HN 0.200 nan 8.210 nan 0.000 0.409 105 H N 0.853 119.894 119.070 -0.049 0.000 2.293 105 H HA -0.080 4.476 4.556 -0.000 0.000 0.300 105 H C 2.318 177.638 175.328 -0.014 0.000 1.082 105 H CA 2.015 58.033 56.048 -0.050 0.000 1.308 105 H CB -0.242 29.498 29.762 -0.037 0.000 1.375 105 H HN 0.340 nan 8.280 nan 0.000 0.495 106 A N 0.903 123.807 122.820 0.140 0.000 1.917 106 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 106 A C 2.541 180.182 177.584 0.095 0.000 1.182 106 A CA 1.907 54.009 52.037 0.109 0.000 0.633 106 A CB -1.273 17.793 19.000 0.110 0.000 0.819 106 A HN 0.507 nan 8.150 nan 0.000 0.448 107 A N -1.140 121.731 122.820 0.084 0.000 2.024 107 A HA -0.099 4.221 4.320 -0.000 0.000 0.220 107 A C 2.163 179.809 177.584 0.103 0.000 1.164 107 A CA 1.869 53.963 52.037 0.095 0.000 0.643 107 A CB -0.457 18.590 19.000 0.077 0.000 0.806 107 A HN 0.561 nan 8.150 nan 0.000 0.451 108 M N -0.848 118.751 119.600 -0.001 0.000 2.510 108 M HA 0.206 4.686 4.480 -0.000 0.000 0.256 108 M C 1.140 177.502 176.300 0.103 0.000 1.132 108 M CA 0.226 55.505 55.300 -0.035 0.000 1.105 108 M CB -0.023 32.353 32.600 -0.373 0.000 1.375 108 M HN 0.388 nan 8.290 nan 0.000 0.477 109 A N 0.490 123.362 122.820 0.087 0.000 2.406 109 A HA -0.014 4.306 4.320 -0.000 0.000 0.243 109 A C 0.668 178.319 177.584 0.111 0.000 1.082 109 A CA -0.027 52.067 52.037 0.095 0.000 0.786 109 A CB 0.154 19.204 19.000 0.083 0.000 1.029 109 A HN 0.227 nan 8.150 nan 0.000 0.495 110 D N -0.129 120.326 120.400 0.091 0.000 2.340 110 D HA 0.060 4.700 4.640 -0.000 0.000 0.220 110 D C 0.108 176.447 176.300 0.065 0.000 1.039 110 D CA 0.581 54.629 54.000 0.079 0.000 0.866 110 D CB 0.027 40.865 40.800 0.063 0.000 0.913 110 D HN 0.502 nan 8.370 nan 0.000 0.523 111 K N 0.698 121.136 120.400 0.064 0.000 2.185 111 K HA 0.097 4.417 4.320 -0.000 0.000 0.271 111 K C -0.157 176.476 176.600 0.054 0.000 1.013 111 K CA -0.591 55.728 56.287 0.053 0.000 0.943 111 K CB 0.900 33.429 32.500 0.049 0.000 0.998 111 K HN -0.153 nan 8.250 nan 0.000 0.468 112 D N 2.999 123.426 120.400 0.045 0.000 2.374 112 D HA 0.061 4.701 4.640 -0.000 0.000 0.240 112 D C 0.316 176.642 176.300 0.044 0.000 1.229 112 D CA 0.056 54.083 54.000 0.045 0.000 0.895 112 D CB 0.422 41.245 40.800 0.037 0.000 1.046 112 D HN 0.394 nan 8.370 nan 0.000 0.498 113 L N 2.723 123.977 121.223 0.052 0.000 2.607 113 L HA 0.294 4.634 4.340 -0.000 0.000 0.228 113 L C 1.581 178.478 176.870 0.045 0.000 1.123 113 L CA 0.145 55.014 54.840 0.049 0.000 0.890 113 L CB -0.340 41.754 42.059 0.059 0.000 1.103 113 L HN 0.636 nan 8.230 nan 0.000 0.468 114 G N 0.464 109.292 108.800 0.047 0.000 2.475 114 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.223 114 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.223 114 G C 0.194 175.128 174.900 0.056 0.000 1.201 114 G CA 0.000 45.126 45.100 0.043 0.000 0.962 114 G HN -0.025 nan 8.290 nan 0.000 0.586 115 L N 0.250 121.504 121.223 0.052 0.000 2.042 115 L HA 0.114 4.454 4.340 -0.000 0.000 0.210 115 L C 2.760 179.691 176.870 0.102 0.000 1.076 115 L CA 2.911 57.791 54.840 0.067 0.000 0.749 115 L CB -0.603 41.484 42.059 0.047 0.000 0.893 115 L HN 0.756 nan 8.230 nan 0.000 0.432 116 I N -0.123 120.500 120.570 0.088 0.000 2.335 116 I HA -0.306 3.864 4.170 -0.000 0.000 0.251 116 I C 2.098 178.331 176.117 0.194 0.000 1.129 116 I CA 1.269 62.648 61.300 0.131 0.000 1.402 116 I CB -0.638 37.407 38.000 0.075 0.000 1.069 116 I HN 0.360 nan 8.210 nan 0.000 0.424 117 N N 1.208 119.990 118.700 0.136 0.000 2.137 117 N HA -0.198 4.542 4.740 -0.000 0.000 0.190 117 N C 1.539 177.124 175.510 0.125 0.000 1.017 117 N CA 1.451 54.577 53.050 0.126 0.000 0.859 117 N CB -0.510 38.031 38.487 0.090 0.000 1.002 117 N HN 0.507 nan 8.380 nan 0.000 0.428 118 N N -0.491 118.287 118.700 0.129 0.000 2.188 118 N HA -0.178 4.562 4.740 -0.000 0.000 0.184 118 N C 1.607 177.200 175.510 0.138 0.000 1.018 118 N CA 0.590 53.701 53.050 0.101 0.000 0.858 118 N CB -0.320 38.232 38.487 0.109 0.000 0.989 118 N HN 0.498 nan 8.380 nan 0.000 0.426 119 W N 2.159 123.488 121.300 0.048 0.000 2.388 119 W HA -0.002 4.658 4.660 0.000 0.000 0.294 119 W C 1.300 177.886 176.519 0.111 0.000 1.212 119 W CA 0.563 57.971 57.345 0.105 0.000 1.271 119 W CB -0.077 29.444 29.460 0.101 0.000 1.126 119 W HN -0.001 nan 8.180 nan 0.000 0.535 120 L N 0.679 122.045 121.223 0.238 0.000 2.552 120 L HA -0.129 4.211 4.340 -0.000 0.000 0.227 120 L C 2.372 179.268 176.870 0.044 0.000 1.146 120 L CA 0.036 54.963 54.840 0.144 0.000 0.858 120 L CB -0.658 41.518 42.059 0.195 0.000 0.969 120 L HN -0.069 nan 8.230 nan 0.000 0.451 121 L N -0.636 120.562 121.223 -0.041 0.000 2.127 121 L HA -0.251 4.089 4.340 -0.000 0.000 0.211 121 L C 2.679 179.466 176.870 -0.139 0.000 1.089 121 L CA 0.969 55.752 54.840 -0.094 0.000 0.757 121 L CB -0.641 41.318 42.059 -0.168 0.000 0.899 121 L HN 0.429 nan 8.230 nan 0.000 0.434 122 H N -0.433 118.601 119.070 -0.060 0.000 2.423 122 H HA -0.087 4.469 4.556 -0.000 0.000 0.297 122 H C 2.313 177.635 175.328 -0.009 0.000 1.075 122 H CA 1.193 57.188 56.048 -0.088 0.000 1.342 122 H CB 0.145 29.759 29.762 -0.247 0.000 1.395 122 H HN 0.302 nan 8.280 nan 0.000 0.530 123 I N 0.747 121.377 120.570 0.100 0.000 2.394 123 I HA -0.188 3.982 4.170 -0.000 0.000 0.251 123 I C 2.278 178.517 176.117 0.205 0.000 1.136 123 I CA 0.916 62.289 61.300 0.122 0.000 1.425 123 I CB -0.451 37.603 38.000 0.090 0.000 1.079 123 I HN 0.191 nan 8.210 nan 0.000 0.425 124 R N 0.527 121.161 120.500 0.222 0.000 2.119 124 R HA -0.095 4.245 4.340 -0.000 0.000 0.222 124 R C 1.784 178.305 176.300 0.369 0.000 1.088 124 R CA 0.884 57.175 56.100 0.319 0.000 0.984 124 R CB -0.124 30.326 30.300 0.251 0.000 0.884 124 R HN 0.324 nan 8.270 nan 0.000 0.447 125 D N 1.099 121.688 120.400 0.316 0.000 2.117 125 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 125 D C 1.877 178.374 176.300 0.328 0.000 0.987 125 D CA 1.135 55.330 54.000 0.325 0.000 0.829 125 D CB -0.124 40.783 40.800 0.178 0.000 0.961 125 D HN 0.195 nan 8.370 nan 0.000 0.460 126 I N 0.027 120.773 120.570 0.294 0.000 2.226 126 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 126 I C 2.350 178.729 176.117 0.437 0.000 1.100 126 I CA 0.643 62.143 61.300 0.335 0.000 1.374 126 I CB -0.140 38.021 38.000 0.268 0.000 1.057 126 I HN 0.134 nan 8.210 nan 0.000 0.413 127 W N 1.966 123.345 121.300 0.131 0.000 2.315 127 W HA -0.272 4.388 4.660 -0.000 0.000 0.323 127 W C 2.280 178.830 176.519 0.051 0.000 1.233 127 W CA 1.411 58.781 57.345 0.042 0.000 1.267 127 W CB -1.201 28.204 29.460 -0.092 0.000 1.160 127 W HN 0.066 nan 8.180 nan 0.000 0.474 128 F N 1.072 121.095 119.950 0.120 0.000 2.063 128 F HA -0.277 4.250 4.527 -0.000 0.000 0.298 128 F C 2.705 178.526 175.800 0.034 0.000 1.109 128 F CA 2.802 60.781 58.000 -0.034 0.000 1.212 128 F CB -1.289 37.674 39.000 -0.061 0.000 0.973 128 F HN -0.132 nan 8.300 nan 0.000 0.480 129 K N -0.686 119.863 120.400 0.248 0.000 2.113 129 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 129 K C 0.585 177.078 176.600 -0.178 0.000 1.047 129 K CA 1.639 57.932 56.287 0.010 0.000 0.928 129 K CB -0.230 32.247 32.500 -0.038 0.000 0.716 129 K HN 0.395 nan 8.250 nan 0.000 0.446 130 H N -1.595 117.592 119.070 0.195 0.000 2.502 130 H HA 0.128 4.684 4.556 -0.000 0.000 0.268 130 H C 1.086 176.532 175.328 0.196 0.000 1.177 130 H CA 0.138 56.286 56.048 0.166 0.000 0.961 130 H CB 0.943 30.784 29.762 0.132 0.000 1.737 130 H HN 0.321 nan 8.280 nan 0.000 0.569 131 G N 0.043 108.990 108.800 0.246 0.000 2.408 131 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.217 131 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.217 131 G C 1.422 176.428 174.900 0.176 0.000 1.150 131 G CA 0.572 45.789 45.100 0.195 0.000 0.776 131 G HN 0.445 nan 8.290 nan 0.000 0.542 132 H N -0.141 118.988 119.070 0.098 0.000 2.321 132 H HA -0.014 4.542 4.556 -0.000 0.000 0.300 132 H C 2.338 177.714 175.328 0.079 0.000 1.087 132 H CA 1.559 57.651 56.048 0.073 0.000 1.319 132 H CB -0.107 29.687 29.762 0.053 0.000 1.379 132 H HN 0.232 nan 8.280 nan 0.000 0.501 133 L N 0.419 121.771 121.223 0.214 0.000 1.970 133 L HA -0.135 4.205 4.340 -0.000 0.000 0.212 133 L C 2.038 178.946 176.870 0.064 0.000 1.071 133 L CA 1.764 56.682 54.840 0.130 0.000 0.751 133 L CB -0.981 41.165 42.059 0.145 0.000 0.889 133 L HN 0.417 nan 8.230 nan 0.000 0.432 134 L N -0.278 121.014 121.223 0.116 0.000 2.191 134 L HA -0.095 4.245 4.340 -0.000 0.000 0.212 134 L C 2.439 179.365 176.870 0.092 0.000 1.103 134 L CA 0.990 55.889 54.840 0.098 0.000 0.769 134 L CB -1.203 40.961 42.059 0.176 0.000 0.908 134 L HN 0.539 nan 8.230 nan 0.000 0.438 135 G N -0.184 108.662 108.800 0.076 0.000 2.484 135 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.218 135 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.218 135 G C 1.642 176.531 174.900 -0.018 0.000 1.130 135 G CA 0.178 45.301 45.100 0.039 0.000 0.784 135 G HN 0.318 nan 8.290 nan 0.000 0.543 136 K N -0.847 119.521 120.400 -0.053 0.000 2.211 136 K HA 0.066 4.386 4.320 -0.000 0.000 0.203 136 K C 0.294 176.878 176.600 -0.026 0.000 1.050 136 K CA 0.111 56.365 56.287 -0.054 0.000 0.945 136 K CB -0.041 32.420 32.500 -0.065 0.000 0.732 136 K HN 0.159 nan 8.250 nan 0.000 0.451 137 L N 0.382 121.594 121.223 -0.018 0.000 2.431 137 L HA 0.145 4.485 4.340 -0.000 0.000 0.260 137 L C 0.768 177.627 176.870 -0.018 0.000 1.098 137 L CA -0.287 54.539 54.840 -0.023 0.000 0.800 137 L CB 0.990 43.027 42.059 -0.037 0.000 1.210 137 L HN 0.013 nan 8.230 nan 0.000 0.465 138 S N 0.362 116.049 115.700 -0.023 0.000 2.645 138 S HA 0.383 4.853 4.470 -0.000 0.000 0.266 138 S C -1.904 172.675 174.600 -0.035 0.000 1.258 138 S CA -0.880 57.309 58.200 -0.017 0.000 0.990 138 S CB 0.735 63.926 63.200 -0.014 0.000 0.967 138 S HN 0.499 nan 8.310 nan 0.000 0.556 139 P HA -0.100 nan 4.420 nan 0.000 0.216 139 P C 1.421 178.675 177.300 -0.077 0.000 1.150 139 P CA 1.147 64.215 63.100 -0.054 0.000 0.837 139 P CB 0.046 31.739 31.700 -0.012 0.000 0.786 140 E N -0.157 120.023 120.200 -0.032 0.000 2.016 140 E HA -0.173 4.177 4.350 -0.000 0.000 0.190 140 E C 1.722 178.290 176.600 -0.052 0.000 0.985 140 E CA 1.127 57.520 56.400 -0.011 0.000 0.802 140 E CB -0.119 29.587 29.700 0.009 0.000 0.762 140 E HN -0.001 nan 8.360 nan 0.000 0.448 141 K N 0.756 121.125 120.400 -0.053 0.000 2.280 141 K HA -0.128 4.192 4.320 -0.000 0.000 0.202 141 K C 2.041 178.579 176.600 -0.102 0.000 1.047 141 K CA 0.599 56.847 56.287 -0.064 0.000 0.942 141 K CB -0.409 32.064 32.500 -0.045 0.000 0.739 141 K HN 0.121 nan 8.250 nan 0.000 0.457 142 R N 0.621 121.041 120.500 -0.133 0.000 2.075 142 R HA -0.059 4.281 4.340 -0.000 0.000 0.232 142 R C 2.079 178.206 176.300 -0.289 0.000 1.126 142 R CA 1.316 57.297 56.100 -0.198 0.000 0.963 142 R CB -0.130 30.036 30.300 -0.223 0.000 0.858 142 R HN 0.149 nan 8.270 nan 0.000 0.435 143 A N 1.460 124.087 122.820 -0.322 0.000 1.902 143 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 143 A C 1.628 179.054 177.584 -0.262 0.000 1.181 143 A CA 1.871 53.663 52.037 -0.407 0.000 0.623 143 A CB -0.481 18.145 19.000 -0.623 0.000 0.818 143 A HN 0.402 nan 8.150 nan 0.000 0.443 144 D N -0.813 119.486 120.400 -0.168 0.000 2.123 144 D HA -0.173 4.467 4.640 -0.000 0.000 0.196 144 D C 1.814 178.049 176.300 -0.109 0.000 0.992 144 D CA 1.824 55.759 54.000 -0.108 0.000 0.833 144 D CB -0.372 40.387 40.800 -0.069 0.000 0.954 144 D HN 0.434 nan 8.370 nan 0.000 0.455 145 M N 0.624 120.151 119.600 -0.121 0.000 2.200 145 M HA -0.041 4.439 4.480 -0.000 0.000 0.265 145 M C 1.807 178.025 176.300 -0.137 0.000 1.066 145 M CA 0.803 56.036 55.300 -0.111 0.000 1.127 145 M CB -0.355 32.186 32.600 -0.099 0.000 1.379 145 M HN -0.006 nan 8.290 nan 0.000 0.420 146 L N -0.357 120.752 121.223 -0.189 0.000 2.131 146 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 146 L C 1.903 178.691 176.870 -0.137 0.000 1.092 146 L CA 2.024 56.745 54.840 -0.198 0.000 0.759 146 L CB -1.302 40.565 42.059 -0.321 0.000 0.903 146 L HN 0.366 nan 8.230 nan 0.000 0.435 147 T N -0.374 114.103 114.554 -0.128 0.000 2.746 147 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 147 T C 1.853 176.532 174.700 -0.035 0.000 1.039 147 T CA 1.757 63.811 62.100 -0.075 0.000 1.142 147 T CB -0.110 68.708 68.868 -0.083 0.000 0.866 147 T HN 0.400 nan 8.240 nan 0.000 0.444 148 K N 0.518 120.891 120.400 -0.045 0.000 2.062 148 K HA 0.134 4.454 4.320 -0.000 0.000 0.205 148 K C 2.265 178.844 176.600 -0.035 0.000 1.051 148 K CA 0.910 57.185 56.287 -0.020 0.000 0.941 148 K CB -0.242 32.243 32.500 -0.025 0.000 0.719 148 K HN 0.311 nan 8.250 nan 0.000 0.440 149 I N 1.695 122.210 120.570 -0.091 0.000 2.252 149 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 149 I C 2.255 178.344 176.117 -0.045 0.000 1.102 149 I CA 0.891 62.103 61.300 -0.148 0.000 1.385 149 I CB -0.375 37.423 38.000 -0.337 0.000 1.064 149 I HN 0.197 nan 8.210 nan 0.000 0.414 150 N N 1.073 119.762 118.700 -0.020 0.000 2.037 150 N HA -0.193 4.547 4.740 -0.000 0.000 0.196 150 N C 1.765 177.305 175.510 0.050 0.000 1.034 150 N CA 1.802 54.869 53.050 0.029 0.000 0.861 150 N CB -0.340 38.159 38.487 0.020 0.000 1.039 150 N HN 0.087 nan 8.380 nan 0.000 0.427 151 V N 0.677 120.617 119.914 0.044 0.000 2.332 151 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 151 V C 2.399 178.539 176.094 0.076 0.000 1.055 151 V CA 1.905 64.236 62.300 0.052 0.000 1.038 151 V CB -1.249 30.610 31.823 0.060 0.000 0.651 151 V HN 0.513 nan 8.190 nan 0.000 0.450 152 A N -0.386 122.490 122.820 0.093 0.000 1.883 152 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 152 A C 2.207 179.947 177.584 0.260 0.000 1.186 152 A CA 1.855 53.992 52.037 0.166 0.000 0.624 152 A CB -0.454 18.616 19.000 0.117 0.000 0.822 152 A HN 0.547 nan 8.150 nan 0.000 0.444 153 E N -0.384 119.956 120.200 0.232 0.000 2.150 153 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 153 E C 2.152 178.848 176.600 0.160 0.000 0.985 153 E CA 0.998 57.545 56.400 0.244 0.000 0.814 153 E CB -0.260 29.580 29.700 0.234 0.000 0.752 153 E HN 0.605 nan 8.360 nan 0.000 0.466 154 Q N 0.256 120.113 119.800 0.095 0.000 2.172 154 Q HA -0.028 4.312 4.340 -0.000 0.000 0.200 154 Q C 2.463 178.484 176.000 0.034 0.000 0.964 154 Q CA 0.485 56.308 55.803 0.034 0.000 0.855 154 Q CB -0.447 28.296 28.738 0.009 0.000 0.918 154 Q HN 0.157 nan 8.270 nan 0.000 0.444 155 V N 0.573 120.527 119.914 0.067 0.000 2.343 155 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 155 V C 2.065 178.225 176.094 0.109 0.000 1.051 155 V CA 1.701 64.040 62.300 0.066 0.000 1.036 155 V CB -0.764 31.111 31.823 0.087 0.000 0.654 155 V HN 0.227 nan 8.190 nan 0.000 0.451 156 Y N 2.098 122.377 120.300 -0.036 0.000 2.081 156 Y HA -0.279 4.271 4.550 -0.000 0.000 0.280 156 Y C 2.583 178.432 175.900 -0.085 0.000 1.163 156 Y CA 1.943 59.957 58.100 -0.144 0.000 1.135 156 Y CB -0.695 37.497 38.460 -0.447 0.000 0.970 156 Y HN 0.312 nan 8.280 nan 0.000 0.498 157 N N 0.156 118.836 118.700 -0.034 0.000 2.060 157 N HA -0.219 4.521 4.740 -0.000 0.000 0.195 157 N C 1.882 177.340 175.510 -0.086 0.000 1.028 157 N CA 1.629 54.655 53.050 -0.040 0.000 0.861 157 N CB -0.969 37.504 38.487 -0.024 0.000 1.029 157 N HN 0.366 nan 8.380 nan 0.000 0.428 158 L N 0.896 122.071 121.223 -0.079 0.000 2.017 158 L HA 0.008 4.348 4.340 -0.000 0.000 0.208 158 L C 2.090 178.856 176.870 -0.173 0.000 1.073 158 L CA 1.853 56.626 54.840 -0.113 0.000 0.745 158 L CB -1.282 40.725 42.059 -0.087 0.000 0.894 158 L HN 0.214 nan 8.230 nan 0.000 0.432 159 G N -1.324 107.409 108.800 -0.113 0.000 2.509 159 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.218 159 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.218 159 G C 1.632 176.456 174.900 -0.126 0.000 1.124 159 G CA 0.449 45.508 45.100 -0.067 0.000 0.776 159 G HN 0.412 nan 8.290 nan 0.000 0.547 160 R N 0.256 120.626 120.500 -0.216 0.000 2.334 160 R HA 0.122 4.462 4.340 -0.000 0.000 0.216 160 R C 0.863 177.037 176.300 -0.211 0.000 0.905 160 R CA 0.334 56.287 56.100 -0.245 0.000 1.064 160 R CB 0.215 30.284 30.300 -0.385 0.000 1.046 160 R HN 0.353 nan 8.270 nan 0.000 0.508 161 T N -1.304 113.128 114.554 -0.203 0.000 2.918 161 T HA 0.001 4.351 4.350 -0.000 0.000 0.302 161 T C 1.546 176.133 174.700 -0.188 0.000 1.045 161 T CA -0.130 61.860 62.100 -0.184 0.000 1.114 161 T CB 1.672 70.431 68.868 -0.181 0.000 0.965 161 T HN 0.131 nan 8.240 nan 0.000 0.540 162 S N 2.379 117.986 115.700 -0.155 0.000 2.383 162 S HA -0.150 4.320 4.470 -0.000 0.000 0.229 162 S C 1.888 176.396 174.600 -0.153 0.000 1.030 162 S CA 1.011 59.131 58.200 -0.133 0.000 1.002 162 S CB -0.949 62.187 63.200 -0.106 0.000 0.829 162 S HN 0.722 nan 8.310 nan 0.000 0.467 163 I N 1.294 121.759 120.570 -0.174 0.000 2.113 163 I HA -0.138 4.032 4.170 -0.000 0.000 0.238 163 I C 2.557 178.518 176.117 -0.261 0.000 1.070 163 I CA 1.229 62.418 61.300 -0.185 0.000 1.332 163 I CB -0.569 37.326 38.000 -0.176 0.000 1.044 163 I HN 0.197 nan 8.210 nan 0.000 0.402 164 V N 0.801 120.496 119.914 -0.365 0.000 2.358 164 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 164 V C 2.425 178.088 176.094 -0.718 0.000 1.047 164 V CA 1.716 63.626 62.300 -0.650 0.000 1.035 164 V CB -0.699 30.644 31.823 -0.799 0.000 0.658 164 V HN 0.364 nan 8.190 nan 0.000 0.452 165 K N 0.043 120.201 120.400 -0.404 0.000 2.152 165 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 165 K C 2.366 178.946 176.600 -0.034 0.000 1.048 165 K CA 1.728 57.948 56.287 -0.112 0.000 0.933 165 K CB -0.268 32.213 32.500 -0.031 0.000 0.721 165 K HN 0.422 nan 8.250 nan 0.000 0.447 166 S N 0.893 116.531 115.700 -0.104 0.000 2.362 166 S HA -0.058 4.412 4.470 -0.000 0.000 0.221 166 S C 2.168 176.739 174.600 -0.048 0.000 1.032 166 S CA 0.908 59.075 58.200 -0.055 0.000 0.973 166 S CB -0.153 63.005 63.200 -0.070 0.000 0.849 166 S HN 0.410 nan 8.310 nan 0.000 0.465 167 A N 1.837 124.579 122.820 -0.129 0.000 1.884 167 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 167 A C 1.891 179.492 177.584 0.028 0.000 1.197 167 A CA 1.781 53.752 52.037 -0.110 0.000 0.637 167 A CB -1.123 17.738 19.000 -0.233 0.000 0.827 167 A HN 0.634 nan 8.150 nan 0.000 0.450 168 W N -0.217 121.057 121.300 -0.043 0.000 2.358 168 W HA -0.074 4.586 4.660 0.000 0.000 0.303 168 W C 2.392 178.891 176.519 -0.032 0.000 1.208 168 W CA 1.181 58.503 57.345 -0.038 0.000 1.274 168 W CB -0.882 28.555 29.460 -0.039 0.000 1.138 168 W HN 0.453 nan 8.180 nan 0.000 0.515 169 E N 0.731 121.055 120.200 0.207 0.000 2.072 169 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 169 E C 1.953 178.593 176.600 0.068 0.000 0.985 169 E CA 1.193 57.660 56.400 0.112 0.000 0.801 169 E CB -0.162 29.582 29.700 0.072 0.000 0.750 169 E HN 0.398 nan 8.360 nan 0.000 0.452 170 R N -0.765 119.766 120.500 0.052 0.000 2.363 170 R HA 0.144 4.484 4.340 -0.000 0.000 0.236 170 R C 0.943 177.264 176.300 0.036 0.000 0.966 170 R CA 0.792 56.910 56.100 0.030 0.000 1.100 170 R CB -0.187 30.120 30.300 0.011 0.000 1.125 170 R HN 0.103 nan 8.270 nan 0.000 0.514 171 G N 0.874 109.711 108.800 0.061 0.000 2.137 171 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.237 171 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.237 171 G C -0.296 174.637 174.900 0.055 0.000 1.002 171 G CA 0.282 45.414 45.100 0.054 0.000 0.702 171 G HN 0.566 nan 8.290 nan 0.000 0.515 172 Q N 0.078 119.921 119.800 0.070 0.000 2.261 172 Q HA 0.466 4.806 4.340 -0.000 0.000 0.252 172 Q C 0.430 176.487 176.000 0.095 0.000 0.915 172 Q CA -0.600 55.233 55.803 0.049 0.000 0.915 172 Q CB 0.520 29.265 28.738 0.011 0.000 1.204 172 Q HN 0.306 nan 8.270 nan 0.000 0.421 173 K N 4.035 124.465 120.400 0.050 0.000 2.316 173 K HA 0.279 4.599 4.320 -0.000 0.000 0.289 173 K C -1.541 175.084 176.600 0.041 0.000 1.070 173 K CA -0.315 56.004 56.287 0.053 0.000 0.928 173 K CB 0.309 32.812 32.500 0.005 0.000 1.039 173 K HN 0.433 nan 8.250 nan 0.000 0.480 174 L N 3.314 124.625 121.223 0.147 0.000 2.588 174 L HA 0.353 4.693 4.340 -0.000 0.000 0.263 174 L C -1.635 175.408 176.870 0.289 0.000 0.935 174 L CA -0.036 54.883 54.840 0.132 0.000 0.891 174 L CB 2.040 44.131 42.059 0.054 0.000 1.318 174 L HN 0.653 nan 8.230 nan 0.000 0.409 175 S N 5.014 120.805 115.700 0.153 0.000 2.538 175 S HA 0.851 5.321 4.470 -0.000 0.000 0.288 175 S C -1.077 173.530 174.600 0.013 0.000 1.108 175 S CA -0.828 57.465 58.200 0.154 0.000 0.971 175 S CB 1.453 64.790 63.200 0.228 0.000 1.041 175 S HN 0.632 nan 8.310 nan 0.000 0.483 176 L N 4.088 125.221 121.223 -0.150 0.000 2.317 176 L HA 0.634 4.974 4.340 -0.000 0.000 0.281 176 L C -0.222 176.334 176.870 -0.523 0.000 1.024 176 L CA -0.738 53.996 54.840 -0.177 0.000 0.810 176 L CB 1.272 43.341 42.059 0.017 0.000 1.240 176 L HN 0.737 nan 8.230 nan 0.000 0.427 177 H N 1.393 120.395 119.070 -0.114 0.000 2.851 177 H HA 0.535 5.091 4.556 -0.000 0.000 0.372 177 H C -0.503 174.537 175.328 -0.479 0.000 1.158 177 H CA -0.777 55.097 56.048 -0.289 0.000 1.159 177 H CB 2.627 32.064 29.762 -0.541 0.000 1.757 177 H HN 0.740 nan 8.280 nan 0.000 0.546 178 G N 1.872 110.516 108.800 -0.260 0.000 2.702 178 G HA2 0.411 4.371 3.960 -0.000 0.000 0.295 178 G HA3 0.411 4.371 3.960 -0.000 0.000 0.295 178 G C -1.558 173.380 174.900 0.063 0.000 1.446 178 G CA -0.447 44.549 45.100 -0.174 0.000 0.983 178 G HN 0.310 nan 8.290 nan 0.000 0.520 179 W N 1.406 122.711 121.300 0.008 0.000 2.975 179 W HA 0.678 5.338 4.660 -0.000 0.000 0.342 179 W C -0.837 175.716 176.519 0.057 0.000 1.168 179 W CA -1.255 56.111 57.345 0.035 0.000 1.141 179 W CB 1.957 31.438 29.460 0.034 0.000 1.445 179 W HN 0.295 nan 8.180 nan 0.000 0.560 180 V N 2.325 122.439 119.914 0.334 0.000 2.495 180 V HA 0.340 4.460 4.120 -0.000 0.000 0.298 180 V C -0.799 175.487 176.094 0.320 0.000 1.031 180 V CA -0.961 61.500 62.300 0.270 0.000 0.871 180 V CB 1.713 33.630 31.823 0.156 0.000 0.988 180 V HN 0.351 nan 8.190 nan 0.000 0.432 181 F N 4.452 124.552 119.950 0.250 0.000 2.404 181 F HA 0.568 5.095 4.527 0.000 0.000 0.345 181 F C -0.092 175.821 175.800 0.188 0.000 1.110 181 F CA -0.115 58.028 58.000 0.239 0.000 1.130 181 F CB 1.067 40.235 39.000 0.280 0.000 1.129 181 F HN 0.523 nan 8.300 nan 0.000 0.500 182 D N 5.567 125.513 120.400 -0.757 0.000 2.440 182 D HA 0.209 4.849 4.640 -0.000 0.000 0.239 182 D C 0.613 176.382 176.300 -0.886 0.000 1.084 182 D CA -0.463 53.199 54.000 -0.565 0.000 0.843 182 D CB 1.815 42.466 40.800 -0.248 0.000 1.097 182 D HN 0.376 nan 8.370 nan 0.000 0.531 183 V N 3.917 123.473 119.914 -0.596 0.000 2.515 183 V HA -0.185 3.935 4.120 -0.000 0.000 0.250 183 V C 1.948 177.901 176.094 -0.234 0.000 1.058 183 V CA 1.211 63.312 62.300 -0.332 0.000 1.064 183 V CB -0.745 31.084 31.823 0.010 0.000 0.675 183 V HN 0.474 nan 8.190 nan 0.000 0.461 184 N N 0.680 119.251 118.700 -0.215 0.000 2.069 184 N HA -0.174 4.566 4.740 -0.000 0.000 0.191 184 N C 1.608 176.969 175.510 -0.250 0.000 1.031 184 N CA 1.846 54.790 53.050 -0.177 0.000 0.852 184 N CB -0.298 38.107 38.487 -0.138 0.000 1.018 184 N HN 0.457 nan 8.380 nan 0.000 0.423 185 D N -1.614 118.572 120.400 -0.357 0.000 2.162 185 D HA 0.114 4.754 4.640 -0.000 0.000 0.205 185 D C 1.407 177.259 176.300 -0.747 0.000 0.964 185 D CA 1.302 54.931 54.000 -0.618 0.000 0.847 185 D CB -0.151 40.279 40.800 -0.617 0.000 0.988 185 D HN 0.350 nan 8.370 nan 0.000 0.480 186 G N -0.337 108.168 108.800 -0.492 0.000 2.176 186 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.253 186 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.253 186 G C 0.024 174.942 174.900 0.030 0.000 0.979 186 G CA -0.129 44.848 45.100 -0.205 0.000 0.641 186 G HN 0.157 nan 8.290 nan 0.000 0.530 187 F N 0.814 120.693 119.950 -0.119 0.000 2.404 187 F HA 0.643 5.170 4.527 -0.000 0.000 0.339 187 F C 0.989 176.779 175.800 -0.018 0.000 1.105 187 F CA -1.839 56.134 58.000 -0.045 0.000 1.087 187 F CB 1.178 40.133 39.000 -0.074 0.000 1.143 187 F HN -0.060 nan 8.300 nan 0.000 0.491 188 L N 3.948 125.320 121.223 0.249 0.000 2.361 188 L HA 0.340 4.680 4.340 -0.000 0.000 0.278 188 L C -0.133 176.713 176.870 -0.039 0.000 1.113 188 L CA -0.514 54.407 54.840 0.134 0.000 0.849 188 L CB 0.927 42.971 42.059 -0.026 0.000 1.155 188 L HN 0.417 nan 8.230 nan 0.000 0.452 189 V N 3.718 123.651 119.914 0.032 0.000 2.378 189 V HA 0.312 4.432 4.120 -0.000 0.000 0.288 189 V C -0.378 175.743 176.094 0.046 0.000 1.016 189 V CA -0.694 61.604 62.300 -0.003 0.000 0.840 189 V CB 1.744 33.590 31.823 0.038 0.000 0.994 189 V HN 0.699 nan 8.190 nan 0.000 0.431 190 D N 4.875 125.266 120.400 -0.015 0.000 2.425 190 D HA 0.180 4.820 4.640 -0.000 0.000 0.247 190 D C 0.767 177.171 176.300 0.174 0.000 1.147 190 D CA 0.198 54.296 54.000 0.162 0.000 0.879 190 D CB 1.612 42.475 40.800 0.104 0.000 1.179 190 D HN 0.650 nan 8.370 nan 0.000 0.456 191 Q N 2.515 122.456 119.800 0.234 0.000 2.392 191 Q HA 0.180 4.520 4.340 -0.000 0.000 0.203 191 Q C 1.329 177.397 176.000 0.112 0.000 0.917 191 Q CA 0.674 56.559 55.803 0.138 0.000 0.939 191 Q CB 0.782 29.595 28.738 0.126 0.000 1.063 191 Q HN 0.834 nan 8.270 nan 0.000 0.516 192 G N 0.223 109.113 108.800 0.149 0.000 2.175 192 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.244 192 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.244 192 G C 0.113 175.078 174.900 0.109 0.000 0.982 192 G CA 0.188 45.355 45.100 0.112 0.000 0.641 192 G HN 0.206 nan 8.290 nan 0.000 0.527 193 V N 2.403 122.395 119.914 0.129 0.000 2.334 193 V HA 0.719 4.839 4.120 -0.000 0.000 0.267 193 V C 0.396 176.561 176.094 0.118 0.000 1.040 193 V CA -0.095 62.286 62.300 0.135 0.000 0.866 193 V CB 1.426 33.355 31.823 0.178 0.000 1.019 193 V HN 0.412 nan 8.190 nan 0.000 0.468 194 M N 5.047 124.703 119.600 0.095 0.000 2.204 194 M HA 0.726 5.206 4.480 -0.000 0.000 0.293 194 M C -0.893 175.414 176.300 0.012 0.000 0.994 194 M CA -0.397 54.923 55.300 0.034 0.000 0.925 194 M CB 1.824 34.485 32.600 0.101 0.000 1.577 194 M HN 0.639 nan 8.290 nan 0.000 0.439 195 A N 3.147 125.962 122.820 -0.007 0.000 2.331 195 A HA 0.717 5.037 4.320 -0.000 0.000 0.320 195 A C 0.446 178.027 177.584 -0.004 0.000 1.138 195 A CA -0.382 51.660 52.037 0.009 0.000 0.790 195 A CB 0.636 19.731 19.000 0.159 0.000 1.206 195 A HN 0.860 nan 8.150 nan 0.000 0.470 196 T N -1.717 112.719 114.554 -0.196 0.000 3.084 196 T HA 0.478 4.828 4.350 -0.000 0.000 0.270 196 T C 0.382 174.536 174.700 -0.909 0.000 1.008 196 T CA 0.492 62.449 62.100 -0.238 0.000 0.900 196 T CB -0.756 68.037 68.868 -0.124 0.000 1.084 196 T HN 1.772 nan 8.240 nan 0.000 0.538 197 S N -0.410 114.390 115.700 -1.499 0.000 2.643 197 S HA 0.537 5.007 4.470 -0.000 0.000 0.266 197 S C 0.193 173.911 174.600 -1.471 0.000 1.130 197 S CA -0.891 56.160 58.200 -1.916 0.000 0.817 197 S CB 1.754 64.469 63.200 -0.809 0.000 1.107 197 S HN 0.012 nan 8.310 nan 0.000 0.471 198 R N 0.850 120.901 120.500 -0.749 0.000 2.115 198 R HA 0.151 4.491 4.340 -0.000 0.000 0.230 198 R C 1.948 178.179 176.300 -0.114 0.000 1.111 198 R CA 2.225 58.225 56.100 -0.167 0.000 0.976 198 R CB -0.687 29.657 30.300 0.073 0.000 0.870 198 R HN 0.823 nan 8.270 nan 0.000 0.445 199 E N -0.965 119.143 120.200 -0.154 0.000 2.072 199 E HA -0.120 4.230 4.350 -0.000 0.000 0.190 199 E C 1.357 177.916 176.600 -0.068 0.000 0.982 199 E CA 1.624 57.977 56.400 -0.077 0.000 0.803 199 E CB 0.039 29.693 29.700 -0.077 0.000 0.755 199 E HN 0.568 nan 8.360 nan 0.000 0.453 200 T N -0.088 114.382 114.554 -0.139 0.000 2.833 200 T HA -0.178 4.172 4.350 -0.000 0.000 0.269 200 T C 1.902 176.586 174.700 -0.026 0.000 1.054 200 T CA 0.964 63.007 62.100 -0.096 0.000 1.135 200 T CB -0.254 68.525 68.868 -0.148 0.000 0.869 200 T HN 0.101 nan 8.240 nan 0.000 0.466 201 L N 1.042 122.249 121.223 -0.027 0.000 2.005 201 L HA 0.033 4.373 4.340 -0.000 0.000 0.207 201 L C 2.676 179.683 176.870 0.228 0.000 1.072 201 L CA 1.796 56.713 54.840 0.128 0.000 0.744 201 L CB -0.705 41.463 42.059 0.182 0.000 0.895 201 L HN 0.020 nan 8.230 nan 0.000 0.433 202 E N 0.092 120.411 120.200 0.200 0.000 2.049 202 E HA -0.233 4.117 4.350 -0.000 0.000 0.198 202 E C 2.235 178.944 176.600 0.182 0.000 1.007 202 E CA 1.752 58.296 56.400 0.241 0.000 0.809 202 E CB -0.360 29.434 29.700 0.156 0.000 0.749 202 E HN 0.439 nan 8.360 nan 0.000 0.450 203 I N 0.270 120.902 120.570 0.103 0.000 2.252 203 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 203 I C 2.550 178.702 176.117 0.059 0.000 1.102 203 I CA 0.900 62.237 61.300 0.061 0.000 1.385 203 I CB -1.372 36.645 38.000 0.029 0.000 1.064 203 I HN 0.039 nan 8.210 nan 0.000 0.414 204 S N 0.154 115.902 115.700 0.080 0.000 2.370 204 S HA -0.259 4.211 4.470 -0.000 0.000 0.226 204 S C 2.222 176.874 174.600 0.086 0.000 1.033 204 S CA 1.440 59.687 58.200 0.078 0.000 1.011 204 S CB -0.477 62.778 63.200 0.092 0.000 0.852 204 S HN 0.469 nan 8.310 nan 0.000 0.457 205 Y N 2.274 122.575 120.300 0.001 0.000 2.163 205 Y HA 0.004 4.554 4.550 -0.000 0.000 0.288 205 Y C 2.423 178.264 175.900 -0.098 0.000 1.136 205 Y CA 1.640 59.697 58.100 -0.072 0.000 1.147 205 Y CB -0.375 37.965 38.460 -0.199 0.000 0.987 205 Y HN 0.119 nan 8.280 nan 0.000 0.509 206 R N 0.525 120.927 120.500 -0.164 0.000 2.083 206 R HA -0.173 4.167 4.340 -0.000 0.000 0.237 206 R C 1.804 177.989 176.300 -0.192 0.000 1.137 206 R CA 1.500 57.465 56.100 -0.226 0.000 0.951 206 R CB -1.011 29.261 30.300 -0.047 0.000 0.851 206 R HN 0.439 nan 8.270 nan 0.000 0.434 207 N N 0.922 119.562 118.700 -0.100 0.000 2.104 207 N HA -0.158 4.582 4.740 -0.000 0.000 0.190 207 N C 1.698 177.154 175.510 -0.090 0.000 1.024 207 N CA 1.689 54.697 53.050 -0.070 0.000 0.853 207 N CB -0.419 38.053 38.487 -0.026 0.000 1.008 207 N HN 0.249 nan 8.380 nan 0.000 0.424 208 A N 1.330 124.081 122.820 -0.115 0.000 1.873 208 A HA -0.065 4.255 4.320 -0.000 0.000 0.215 208 A C 2.112 179.605 177.584 -0.151 0.000 1.186 208 A CA 0.889 52.865 52.037 -0.102 0.000 0.616 208 A CB -0.476 18.485 19.000 -0.065 0.000 0.823 208 A HN 0.102 nan 8.150 nan 0.000 0.442 209 I N 0.339 120.743 120.570 -0.276 0.000 2.151 209 I HA -0.291 3.879 4.170 -0.000 0.000 0.243 209 I C 2.939 178.983 176.117 -0.122 0.000 1.080 209 I CA 1.568 62.727 61.300 -0.235 0.000 1.339 209 I CB -1.694 36.099 38.000 -0.344 0.000 1.039 209 I HN 0.372 nan 8.210 nan 0.000 0.409 210 A N 0.533 123.282 122.820 -0.118 0.000 1.940 210 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 210 A C 2.571 180.129 177.584 -0.044 0.000 1.176 210 A CA 1.958 53.957 52.037 -0.065 0.000 0.631 210 A CB -0.657 18.307 19.000 -0.060 0.000 0.814 210 A HN 0.406 nan 8.150 nan 0.000 0.446 211 R N -1.042 119.428 120.500 -0.049 0.000 2.062 211 R HA -0.048 4.292 4.340 -0.000 0.000 0.229 211 R C 1.694 177.977 176.300 -0.029 0.000 1.128 211 R CA 1.215 57.296 56.100 -0.032 0.000 0.960 211 R CB -0.345 29.939 30.300 -0.026 0.000 0.855 211 R HN 0.350 nan 8.270 nan 0.000 0.432 212 L N 0.825 122.021 121.223 -0.044 0.000 2.265 212 L HA -0.058 4.282 4.340 -0.000 0.000 0.215 212 L C 1.840 178.692 176.870 -0.029 0.000 1.117 212 L CA 1.533 56.346 54.840 -0.045 0.000 0.782 212 L CB -0.450 41.562 42.059 -0.077 0.000 0.914 212 L HN 0.107 nan 8.230 nan 0.000 0.441 213 S N -1.067 114.622 115.700 -0.018 0.000 2.631 213 S HA 0.245 4.715 4.470 -0.000 0.000 0.217 213 S C 0.973 175.582 174.600 0.016 0.000 0.958 213 S CA -0.072 58.136 58.200 0.013 0.000 0.920 213 S CB -0.091 63.125 63.200 0.027 0.000 0.776 213 S HN 0.195 nan 8.310 nan 0.000 0.517 214 I N 0.000 120.572 120.570 0.003 0.000 2.984 214 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 214 I CA 0.000 61.303 61.300 0.005 0.000 1.566 214 I CB 0.000 38.000 38.000 -0.001 0.000 1.214 214 I HN 0.000 nan 8.210 nan 0.000 0.494