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_E DATA FIRST_RESID 1 DATA SEQUENCE MDKIKQLFAN NYSWAXXXXX XXXXXXXXXX XXXTPHYLWI 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 RLSILDEENI 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 0.000 176.308 176.300 0.014 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 D N 0.474 120.880 120.400 0.009 0.000 2.400 2 D HA 0.185 4.825 4.640 -0.000 0.000 0.243 2 D C 0.505 176.815 176.300 0.017 0.000 1.184 2 D CA 0.285 54.292 54.000 0.013 0.000 0.853 2 D CB -0.069 40.732 40.800 0.002 0.000 0.944 2 D HN 0.589 nan 8.370 nan 0.000 0.501 3 K N 0.008 120.418 120.400 0.018 0.000 2.288 3 K HA -0.011 4.309 4.320 -0.000 0.000 0.201 3 K C 1.598 178.222 176.600 0.040 0.000 1.048 3 K CA 0.403 56.701 56.287 0.018 0.000 0.956 3 K CB 0.540 33.044 32.500 0.007 0.000 0.746 3 K HN 0.146 nan 8.250 nan 0.000 0.461 4 I N 1.717 122.325 120.570 0.064 0.000 2.353 4 I HA -0.186 3.984 4.170 -0.000 0.000 0.248 4 I C 1.966 178.206 176.117 0.205 0.000 1.119 4 I CA 1.343 62.724 61.300 0.135 0.000 1.417 4 I CB -0.710 37.370 38.000 0.133 0.000 1.078 4 I HN 0.144 nan 8.210 nan 0.000 0.421 5 K N 0.306 120.769 120.400 0.106 0.000 2.009 5 K HA -0.222 4.098 4.320 -0.000 0.000 0.210 5 K C 2.161 178.813 176.600 0.088 0.000 1.049 5 K CA 1.298 57.629 56.287 0.073 0.000 0.929 5 K CB -0.093 32.411 32.500 0.006 0.000 0.714 5 K HN 0.250 nan 8.250 nan 0.000 0.440 6 Q N 0.720 120.553 119.800 0.055 0.000 2.061 6 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 6 Q C 2.232 178.263 176.000 0.053 0.000 0.984 6 Q CA 1.264 57.088 55.803 0.036 0.000 0.846 6 Q CB -0.448 28.299 28.738 0.015 0.000 0.902 6 Q HN 0.188 nan 8.270 nan 0.000 0.421 7 L N -0.379 120.876 121.223 0.053 0.000 2.043 7 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 7 L C 2.165 179.016 176.870 -0.032 0.000 1.075 7 L CA 1.675 56.504 54.840 -0.019 0.000 0.752 7 L CB -0.664 41.360 42.059 -0.059 0.000 0.891 7 L HN 0.143 nan 8.230 nan 0.000 0.432 8 F N -1.340 118.633 119.950 0.039 0.000 2.206 8 F HA -0.137 4.390 4.527 -0.000 0.000 0.298 8 F C 2.374 178.257 175.800 0.139 0.000 1.090 8 F CA 1.051 59.119 58.000 0.113 0.000 1.323 8 F CB -0.801 38.270 39.000 0.118 0.000 1.028 8 F HN 0.092 nan 8.300 nan 0.000 0.492 9 A N 0.656 123.572 122.820 0.159 0.000 1.873 9 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 9 A C 2.090 179.746 177.584 0.120 0.000 1.193 9 A CA 2.192 54.243 52.037 0.022 0.000 0.629 9 A CB -0.950 18.032 19.000 -0.031 0.000 0.826 9 A HN 0.372 nan 8.150 nan 0.000 0.447 10 N N 0.452 119.208 118.700 0.093 0.000 2.094 10 N HA -0.184 4.556 4.740 -0.000 0.000 0.191 10 N C 1.645 177.254 175.510 0.165 0.000 1.023 10 N CA 1.530 54.636 53.050 0.093 0.000 0.857 10 N CB -0.725 37.773 38.487 0.019 0.000 1.013 10 N HN 0.702 nan 8.380 nan 0.000 0.426 11 N N -0.211 118.584 118.700 0.159 0.000 2.171 11 N HA -0.126 4.614 4.740 -0.000 0.000 0.184 11 N C 1.429 177.136 175.510 0.328 0.000 1.021 11 N CA 0.567 53.748 53.050 0.219 0.000 0.854 11 N CB -0.127 38.397 38.487 0.062 0.000 0.994 11 N HN 0.134 nan 8.380 nan 0.000 0.426 12 Y N 1.582 121.975 120.300 0.154 0.000 2.030 12 Y HA -0.271 4.279 4.550 -0.000 0.000 0.272 12 Y C 3.158 179.127 175.900 0.114 0.000 1.185 12 Y CA 2.029 60.208 58.100 0.131 0.000 1.120 12 Y CB -1.040 37.487 38.460 0.113 0.000 0.955 12 Y HN 0.085 nan 8.280 nan 0.000 0.495 13 S N -1.066 114.821 115.700 0.310 0.000 2.361 13 S HA -0.291 4.178 4.470 -0.000 0.000 0.214 13 S C 1.874 176.586 174.600 0.187 0.000 1.034 13 S CA 1.549 59.872 58.200 0.204 0.000 1.025 13 S CB -1.142 62.160 63.200 0.169 0.000 0.996 13 S HN 0.605 nan 8.310 nan 0.000 0.422 14 W N 3.097 124.423 121.300 0.043 0.000 2.257 14 W HA -0.195 4.465 4.660 -0.000 0.000 0.325 14 W C 1.080 177.606 176.519 0.011 0.000 1.296 14 W CA 1.729 59.084 57.345 0.017 0.000 1.297 14 W CB -1.074 28.388 29.460 0.003 0.000 1.131 14 W HN 0.442 nan 8.180 nan 0.000 0.492 35 P HA 0.444 nan 4.420 nan 0.000 0.274 35 P C -0.099 176.945 177.300 -0.427 0.000 1.237 35 P CA -0.105 62.847 63.100 -0.246 0.000 0.793 35 P CB 0.783 32.459 31.700 -0.040 0.000 0.977 36 H N -0.863 118.171 119.070 -0.059 0.000 3.457 36 H HA 0.215 4.771 4.556 -0.000 0.000 0.255 36 H C -0.295 174.786 175.328 -0.411 0.000 1.082 36 H CA 0.374 56.244 56.048 -0.298 0.000 1.189 36 H CB 0.369 29.817 29.762 -0.522 0.000 1.511 36 H HN 0.397 nan 8.280 nan 0.000 0.527 37 Y N 0.580 121.061 120.300 0.303 0.000 2.442 37 Y HA 0.355 4.905 4.550 -0.000 0.000 0.344 37 Y C -0.522 175.572 175.900 0.322 0.000 0.976 37 Y CA -1.168 57.117 58.100 0.310 0.000 1.040 37 Y CB 2.161 40.806 38.460 0.308 0.000 1.228 37 Y HN -0.154 nan 8.280 nan 0.000 0.451 38 L N 4.290 125.779 121.223 0.442 0.000 2.264 38 L HA 0.417 4.757 4.340 -0.000 0.000 0.289 38 L C -1.239 175.849 176.870 0.363 0.000 1.044 38 L CA -0.758 54.335 54.840 0.422 0.000 0.807 38 L CB 0.480 42.747 42.059 0.347 0.000 1.192 38 L HN 0.771 nan 8.230 nan 0.000 0.425 39 W N 8.261 129.653 121.300 0.152 0.000 2.361 39 W HA 0.461 5.121 4.660 -0.000 0.000 0.314 39 W C -1.478 175.077 176.519 0.060 0.000 1.041 39 W CA -0.942 56.445 57.345 0.069 0.000 1.241 39 W CB 1.443 30.928 29.460 0.043 0.000 1.279 39 W HN 0.429 nan 8.180 nan 0.000 0.436 40 I N 6.847 127.355 120.570 -0.103 0.000 2.330 40 I HA 0.370 4.540 4.170 -0.000 0.000 0.286 40 I C 0.732 176.785 176.117 -0.107 0.000 1.025 40 I CA -0.121 61.187 61.300 0.014 0.000 1.197 40 I CB 0.837 38.865 38.000 0.047 0.000 1.358 40 I HN 0.408 nan 8.210 nan 0.000 0.467 41 G N 4.187 113.041 108.800 0.091 0.000 3.013 41 G HA2 0.483 4.443 3.960 -0.000 0.000 0.278 41 G HA3 0.483 4.443 3.960 -0.000 0.000 0.278 41 G C -1.407 173.554 174.900 0.102 0.000 1.353 41 G CA -0.486 44.700 45.100 0.144 0.000 1.043 41 G HN 0.563 nan 8.290 nan 0.000 0.523 42 C N -0.341 119.037 119.300 0.130 0.000 2.365 42 C HA 0.590 5.050 4.460 -0.000 0.000 0.351 42 C C 2.135 177.158 174.990 0.056 0.000 1.240 42 C CA -0.133 58.969 59.018 0.140 0.000 2.062 42 C CB 0.848 28.796 27.740 0.347 0.000 2.387 42 C HN 0.687 nan 8.230 nan 0.000 0.537 43 S N 2.195 117.916 115.700 0.035 0.000 2.400 43 S HA -0.173 4.297 4.470 -0.000 0.000 0.232 43 S C 1.097 175.701 174.600 0.006 0.000 1.025 43 S CA 2.168 60.360 58.200 -0.014 0.000 0.993 43 S CB -0.279 62.896 63.200 -0.043 0.000 0.808 43 S HN 0.989 nan 8.310 nan 0.000 0.478 44 D N 0.234 120.679 120.400 0.075 0.000 2.368 44 D HA 0.183 4.823 4.640 -0.000 0.000 0.218 44 D C 0.077 176.423 176.300 0.077 0.000 1.112 44 D CA -0.145 53.910 54.000 0.093 0.000 0.834 44 D CB -0.149 40.734 40.800 0.138 0.000 0.953 44 D HN -0.020 nan 8.370 nan 0.000 0.505 45 S N 0.052 115.682 115.700 -0.117 0.000 2.585 45 S HA 0.243 4.713 4.470 -0.000 0.000 0.273 45 S C 1.165 175.698 174.600 -0.112 0.000 1.339 45 S CA -0.504 57.496 58.200 -0.334 0.000 1.028 45 S CB 1.487 64.419 63.200 -0.446 0.000 0.906 45 S HN 0.231 nan 8.310 nan 0.000 0.528 46 R N 0.410 120.879 120.500 -0.051 0.000 2.221 46 R HA 0.181 4.521 4.340 -0.000 0.000 0.195 46 R C -0.401 175.876 176.300 -0.038 0.000 0.956 46 R CA 0.318 56.408 56.100 -0.015 0.000 1.064 46 R CB 0.184 30.505 30.300 0.036 0.000 1.049 46 R HN 0.361 nan 8.270 nan 0.000 0.534 47 V N 4.260 124.150 119.914 -0.039 0.000 2.383 47 V HA 0.241 4.361 4.120 -0.000 0.000 0.275 47 V C -2.183 173.767 176.094 -0.240 0.000 1.036 47 V CA -2.057 60.165 62.300 -0.130 0.000 0.889 47 V CB 1.203 32.931 31.823 -0.158 0.000 0.985 47 V HN 0.018 nan 8.190 nan 0.000 0.459 48 P HA 0.133 nan 4.420 nan 0.000 0.267 48 P C 0.730 177.777 177.300 -0.421 0.000 1.200 48 P CA 0.001 62.932 63.100 -0.281 0.000 0.772 48 P CB 0.807 32.370 31.700 -0.228 0.000 0.855 49 A N 2.523 124.985 122.820 -0.597 0.000 1.933 49 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 49 A C 2.121 179.275 177.584 -0.717 0.000 1.175 49 A CA 1.833 53.247 52.037 -1.038 0.000 0.628 49 A CB -1.117 16.692 19.000 -1.985 0.000 0.814 49 A HN 0.715 nan 8.150 nan 0.000 0.444 50 E N 0.027 119.951 120.200 -0.461 0.000 2.085 50 E HA -0.274 4.076 4.350 -0.000 0.000 0.194 50 E C 2.039 178.502 176.600 -0.229 0.000 0.994 50 E CA 1.683 57.916 56.400 -0.278 0.000 0.801 50 E CB -0.167 29.430 29.700 -0.172 0.000 0.743 50 E HN 0.636 nan 8.360 nan 0.000 0.453 51 K N 0.222 120.481 120.400 -0.235 0.000 1.984 51 K HA -0.163 4.157 4.320 -0.000 0.000 0.209 51 K C 2.408 178.894 176.600 -0.190 0.000 1.046 51 K CA 1.552 57.733 56.287 -0.177 0.000 0.934 51 K CB -0.251 32.151 32.500 -0.163 0.000 0.717 51 K HN 0.246 nan 8.250 nan 0.000 0.438 52 L N -0.111 120.941 121.223 -0.285 0.000 2.201 52 L HA -0.006 4.334 4.340 -0.000 0.000 0.212 52 L C 1.983 178.741 176.870 -0.186 0.000 1.105 52 L CA 1.969 56.640 54.840 -0.282 0.000 0.775 52 L CB -1.249 40.456 42.059 -0.590 0.000 0.913 52 L HN 0.184 nan 8.230 nan 0.000 0.440 53 T N -4.675 109.745 114.554 -0.224 0.000 3.100 53 T HA 0.074 4.424 4.350 -0.000 0.000 0.253 53 T C 1.237 175.876 174.700 -0.101 0.000 1.118 53 T CA 0.377 62.391 62.100 -0.144 0.000 1.058 53 T CB -0.687 68.060 68.868 -0.202 0.000 0.953 53 T HN 0.426 nan 8.240 nan 0.000 0.515 54 N N 0.566 119.206 118.700 -0.099 0.000 2.666 54 N HA -0.148 4.592 4.740 -0.000 0.000 0.248 54 N C -0.294 175.193 175.510 -0.037 0.000 1.118 54 N CA 0.332 53.346 53.050 -0.059 0.000 0.722 54 N CB -2.041 36.426 38.487 -0.032 0.000 1.050 54 N HN 0.659 nan 8.380 nan 0.000 0.550 55 L N 0.160 121.351 121.223 -0.053 0.000 2.475 55 L HA 0.149 4.489 4.340 -0.000 0.000 0.250 55 L C 1.210 178.090 176.870 0.017 0.000 1.224 55 L CA -0.092 54.748 54.840 0.000 0.000 0.821 55 L CB 0.248 42.310 42.059 0.005 0.000 1.141 55 L HN 0.134 nan 8.230 nan 0.000 0.494 56 E N 0.773 121.010 120.200 0.062 0.000 2.277 56 E HA 0.281 4.631 4.350 -0.000 0.000 0.274 56 E C -2.297 174.339 176.600 0.059 0.000 1.022 56 E CA -1.970 54.464 56.400 0.057 0.000 0.853 56 E CB 0.580 30.323 29.700 0.071 0.000 1.086 56 E HN 0.276 nan 8.360 nan 0.000 0.397 57 P HA -0.064 nan 4.420 nan 0.000 0.264 57 P C 0.723 178.058 177.300 0.060 0.000 1.183 57 P CA 1.059 64.187 63.100 0.048 0.000 0.763 57 P CB 0.346 32.078 31.700 0.053 0.000 0.807 58 G N 2.439 111.278 108.800 0.065 0.000 2.284 58 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.247 58 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.247 58 G C 1.191 176.144 174.900 0.088 0.000 1.012 58 G CA -0.016 45.127 45.100 0.073 0.000 0.618 58 G HN 0.499 nan 8.290 nan 0.000 0.521 59 E N 0.080 120.354 120.200 0.123 0.000 2.153 59 E HA 0.018 4.368 4.350 -0.000 0.000 0.194 59 E C 1.319 178.099 176.600 0.300 0.000 0.988 59 E CA 0.722 57.248 56.400 0.210 0.000 0.811 59 E CB -0.006 29.881 29.700 0.313 0.000 0.746 59 E HN 0.617 nan 8.360 nan 0.000 0.466 60 L N 0.849 122.217 121.223 0.242 0.000 2.295 60 L HA 0.291 4.631 4.340 -0.000 0.000 0.285 60 L C -0.323 176.724 176.870 0.295 0.000 1.035 60 L CA -0.764 54.242 54.840 0.277 0.000 0.806 60 L CB 0.873 42.995 42.059 0.104 0.000 1.214 60 L HN -0.139 nan 8.230 nan 0.000 0.426 61 F N 4.264 124.324 119.950 0.184 0.000 2.388 61 F HA 0.566 5.093 4.527 -0.000 0.000 0.358 61 F C -0.514 175.410 175.800 0.207 0.000 1.122 61 F CA -0.641 57.457 58.000 0.164 0.000 1.056 61 F CB 1.198 40.294 39.000 0.160 0.000 1.155 61 F HN 0.013 nan 8.300 nan 0.000 0.461 62 V N 5.978 125.755 119.914 -0.228 0.000 2.448 62 V HA 0.293 4.413 4.120 -0.000 0.000 0.295 62 V C -1.091 174.948 176.094 -0.092 0.000 1.025 62 V CA -0.765 61.509 62.300 -0.044 0.000 0.859 62 V CB 1.526 33.337 31.823 -0.020 0.000 0.988 62 V HN 0.740 nan 8.190 nan 0.000 0.431 63 H N 4.717 123.757 119.070 -0.050 0.000 2.489 63 H HA 0.721 5.277 4.556 -0.000 0.000 0.343 63 H C -0.524 174.829 175.328 0.042 0.000 1.086 63 H CA -0.679 55.346 56.048 -0.039 0.000 1.198 63 H CB 1.217 30.967 29.762 -0.019 0.000 1.490 63 H HN 0.580 nan 8.280 nan 0.000 0.504 64 R N 3.906 124.108 120.500 -0.496 0.000 2.502 64 R HA 0.311 4.650 4.340 -0.000 0.000 0.300 64 R C -0.938 175.077 176.300 -0.474 0.000 0.984 64 R CA -0.946 54.945 56.100 -0.348 0.000 0.882 64 R CB 1.112 31.330 30.300 -0.137 0.000 1.180 64 R HN 0.874 nan 8.270 nan 0.000 0.444 65 N N -0.524 117.998 118.700 -0.296 0.000 2.831 65 N HA 0.302 5.042 4.740 -0.000 0.000 0.276 65 N C -1.156 174.385 175.510 0.050 0.000 1.416 65 N CA -0.865 52.105 53.050 -0.134 0.000 0.799 65 N CB 0.951 39.480 38.487 0.069 0.000 1.554 65 N HN 0.084 nan 8.380 nan 0.000 0.541 66 V N 0.284 120.257 119.914 0.099 0.000 2.427 66 V HA 0.512 4.632 4.120 -0.000 0.000 0.268 66 V C 0.906 177.233 176.094 0.388 0.000 1.046 66 V CA 0.427 62.843 62.300 0.192 0.000 0.970 66 V CB -0.464 31.405 31.823 0.077 0.000 1.001 66 V HN 1.167 nan 8.190 nan 0.000 0.476 67 A N 5.398 128.367 122.820 0.250 0.000 2.945 67 A HA -0.183 4.137 4.320 -0.000 0.000 0.251 67 A C 0.852 178.538 177.584 0.171 0.000 1.355 67 A CA 0.637 52.790 52.037 0.193 0.000 0.905 67 A CB -2.212 16.890 19.000 0.170 0.000 1.104 67 A HN 2.009 nan 8.150 nan 0.000 0.733 68 N N -1.665 117.148 118.700 0.189 0.000 2.667 68 N HA -0.231 4.509 4.740 -0.000 0.000 0.263 68 N C -0.364 175.213 175.510 0.110 0.000 1.038 68 N CA 1.685 54.819 53.050 0.140 0.000 0.749 68 N CB -1.594 36.953 38.487 0.100 0.000 0.892 68 N HN 0.941 nan 8.380 nan 0.000 0.546 69 Q N -0.085 119.806 119.800 0.151 0.000 2.245 69 Q HA 0.551 4.891 4.340 -0.000 0.000 0.256 69 Q C -0.176 175.837 176.000 0.021 0.000 0.942 69 Q CA -0.935 54.879 55.803 0.018 0.000 0.896 69 Q CB 2.256 30.907 28.738 -0.144 0.000 1.272 69 Q HN 0.242 nan 8.270 nan 0.000 0.442 70 V N 4.491 124.362 119.914 -0.071 0.000 2.247 70 V HA 0.250 4.370 4.120 -0.000 0.000 0.262 70 V C -0.033 175.910 176.094 -0.252 0.000 1.096 70 V CA -0.257 61.983 62.300 -0.100 0.000 0.895 70 V CB -0.095 31.684 31.823 -0.073 0.000 1.141 70 V HN 0.662 nan 8.190 nan 0.000 0.478 71 I N 3.904 124.276 120.570 -0.330 0.000 2.496 71 I HA 0.180 4.349 4.170 -0.000 0.000 0.285 71 I C 1.735 177.655 176.117 -0.328 0.000 1.080 71 I CA -0.333 60.633 61.300 -0.556 0.000 1.404 71 I CB 0.846 38.416 38.000 -0.716 0.000 1.403 71 I HN 0.586 nan 8.210 nan 0.000 0.539 72 H N 3.413 122.327 119.070 -0.261 0.000 2.390 72 H HA -0.127 4.429 4.556 -0.000 0.000 0.298 72 H C 1.563 176.809 175.328 -0.136 0.000 1.106 72 H CA 2.016 57.959 56.048 -0.176 0.000 1.297 72 H CB -0.317 29.357 29.762 -0.148 0.000 1.375 72 H HN 0.661 nan 8.280 nan 0.000 0.509 73 T N -1.684 112.874 114.554 0.006 0.000 3.228 73 T HA 0.090 4.440 4.350 -0.000 0.000 0.278 73 T C 0.055 174.782 174.700 0.044 0.000 1.014 73 T CA -0.473 61.638 62.100 0.019 0.000 0.904 73 T CB 0.107 69.008 68.868 0.055 0.000 1.110 73 T HN -0.010 nan 8.240 nan 0.000 0.541 74 D N 0.821 121.232 120.400 0.018 0.000 2.336 74 D HA 0.238 4.878 4.640 -0.000 0.000 0.249 74 D C 0.532 176.897 176.300 0.108 0.000 1.213 74 D CA -1.097 52.973 54.000 0.116 0.000 0.870 74 D CB 0.130 41.019 40.800 0.148 0.000 1.076 74 D HN 0.164 nan 8.370 nan 0.000 0.483 75 F N 3.617 123.597 119.950 0.051 0.000 2.216 75 F HA -0.181 4.346 4.527 -0.000 0.000 0.300 75 F C 2.072 177.875 175.800 0.004 0.000 1.085 75 F CA 0.937 58.951 58.000 0.023 0.000 1.326 75 F CB 0.067 39.082 39.000 0.026 0.000 1.027 75 F HN 0.423 nan 8.300 nan 0.000 0.497 76 N N 0.048 118.898 118.700 0.251 0.000 2.039 76 N HA -0.232 4.508 4.740 -0.000 0.000 0.193 76 N C 2.188 177.657 175.510 -0.069 0.000 1.044 76 N CA 1.876 55.001 53.050 0.124 0.000 0.847 76 N CB -1.091 37.480 38.487 0.141 0.000 1.030 76 N HN 0.402 nan 8.380 nan 0.000 0.422 77 C N 0.732 119.955 119.300 -0.128 0.000 2.453 77 C HA 0.109 4.569 4.460 -0.000 0.000 0.277 77 C C 2.891 177.774 174.990 -0.179 0.000 1.262 77 C CA 0.221 59.045 59.018 -0.323 0.000 1.718 77 C CB -1.411 26.257 27.740 -0.119 0.000 2.031 77 C HN 0.508 nan 8.230 nan 0.000 0.480 78 L N 0.392 121.542 121.223 -0.122 0.000 2.079 78 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 78 L C 2.785 179.575 176.870 -0.133 0.000 1.081 78 L CA 1.820 56.571 54.840 -0.148 0.000 0.752 78 L CB -0.769 41.160 42.059 -0.217 0.000 0.896 78 L HN 0.405 nan 8.230 nan 0.000 0.433 79 S N -0.649 114.989 115.700 -0.103 0.000 2.356 79 S HA -0.180 4.290 4.470 -0.000 0.000 0.223 79 S C 1.893 176.525 174.600 0.052 0.000 1.032 79 S CA 1.294 59.488 58.200 -0.010 0.000 1.005 79 S CB -0.202 63.059 63.200 0.102 0.000 0.867 79 S HN 0.314 nan 8.310 nan 0.000 0.449 80 V N 1.582 121.504 119.914 0.014 0.000 2.407 80 V HA -0.127 3.993 4.120 -0.000 0.000 0.248 80 V C 2.047 178.270 176.094 0.216 0.000 1.055 80 V CA 1.712 64.092 62.300 0.132 0.000 1.049 80 V CB -0.374 31.433 31.823 -0.027 0.000 0.662 80 V HN 0.366 nan 8.190 nan 0.000 0.455 81 V N 0.255 120.210 119.914 0.068 0.000 2.307 81 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 81 V C 2.552 178.665 176.094 0.032 0.000 1.045 81 V CA 2.406 64.733 62.300 0.044 0.000 1.024 81 V CB -0.723 31.076 31.823 -0.039 0.000 0.651 81 V HN 0.647 nan 8.190 nan 0.000 0.449 82 Q N -0.534 119.273 119.800 0.012 0.000 2.050 82 Q HA -0.261 4.079 4.340 -0.000 0.000 0.202 82 Q C 2.266 178.293 176.000 0.045 0.000 0.980 82 Q CA 2.295 58.094 55.803 -0.006 0.000 0.840 82 Q CB -0.489 28.231 28.738 -0.030 0.000 0.898 82 Q HN 0.698 nan 8.270 nan 0.000 0.424 83 Y N 0.907 121.197 120.300 -0.017 0.000 2.081 83 Y HA -0.297 4.253 4.550 -0.000 0.000 0.280 83 Y C 2.284 178.131 175.900 -0.089 0.000 1.163 83 Y CA 2.453 60.537 58.100 -0.027 0.000 1.135 83 Y CB -0.704 37.779 38.460 0.039 0.000 0.970 83 Y HN 0.230 nan 8.280 nan 0.000 0.498 84 A N -0.878 121.978 122.820 0.060 0.000 1.908 84 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 84 A C 2.353 179.852 177.584 -0.143 0.000 1.181 84 A CA 2.356 54.332 52.037 -0.101 0.000 0.627 84 A CB -1.322 17.773 19.000 0.158 0.000 0.818 84 A HN 0.360 nan 8.150 nan 0.000 0.445 85 V N 0.191 120.052 119.914 -0.089 0.000 2.273 85 V HA -0.139 3.981 4.120 -0.000 0.000 0.242 85 V C 1.982 178.000 176.094 -0.126 0.000 1.035 85 V CA 2.161 64.399 62.300 -0.103 0.000 1.013 85 V CB -0.720 31.039 31.823 -0.107 0.000 0.652 85 V HN 0.495 nan 8.190 nan 0.000 0.452 86 D N -0.467 119.859 120.400 -0.124 0.000 2.249 86 D HA -0.029 4.611 4.640 -0.000 0.000 0.205 86 D C 1.810 178.015 176.300 -0.159 0.000 0.962 86 D CA 0.852 54.782 54.000 -0.117 0.000 0.860 86 D CB 0.252 41.003 40.800 -0.082 0.000 0.955 86 D HN 0.359 nan 8.370 nan 0.000 0.505 87 V N -0.039 119.717 119.914 -0.263 0.000 2.806 87 V HA 0.072 4.192 4.120 -0.000 0.000 0.239 87 V C 2.131 177.980 176.094 -0.410 0.000 1.113 87 V CA 0.328 62.413 62.300 -0.357 0.000 1.137 87 V CB -0.062 31.440 31.823 -0.536 0.000 0.865 87 V HN 0.067 nan 8.190 nan 0.000 0.482 88 L N 0.071 120.978 121.223 -0.527 0.000 2.492 88 L HA 0.155 4.495 4.340 -0.000 0.000 0.223 88 L C 0.877 177.595 176.870 -0.254 0.000 1.132 88 L CA 0.212 54.795 54.840 -0.429 0.000 0.850 88 L CB -0.268 41.451 42.059 -0.566 0.000 0.966 88 L HN 0.272 nan 8.230 nan 0.000 0.454 89 K N 0.014 120.292 120.400 -0.203 0.000 3.069 89 K HA -0.183 4.137 4.320 -0.000 0.000 0.267 89 K C 0.018 176.565 176.600 -0.089 0.000 1.082 89 K CA 0.711 56.924 56.287 -0.123 0.000 0.782 89 K CB -2.498 29.945 32.500 -0.094 0.000 1.230 89 K HN 0.347 nan 8.250 nan 0.000 0.488 90 I N 1.328 121.841 120.570 -0.096 0.000 2.710 90 I HA -0.106 4.064 4.170 -0.000 0.000 0.286 90 I C 1.637 177.733 176.117 -0.035 0.000 1.181 90 I CA 0.709 61.988 61.300 -0.035 0.000 1.430 90 I CB 0.320 38.324 38.000 0.006 0.000 1.367 90 I HN 0.134 nan 8.210 nan 0.000 0.577 91 E N 4.443 124.608 120.200 -0.058 0.000 2.481 91 E HA 0.124 4.474 4.350 -0.000 0.000 0.198 91 E C -0.611 175.751 176.600 -0.397 0.000 1.027 91 E CA 0.174 56.448 56.400 -0.210 0.000 0.900 91 E CB 0.372 29.910 29.700 -0.270 0.000 0.993 91 E HN 0.492 nan 8.360 nan 0.000 0.482 92 H N 0.383 119.553 119.070 0.167 0.000 3.108 92 H HA 0.322 4.878 4.556 -0.000 0.000 0.329 92 H C -0.592 174.894 175.328 0.264 0.000 0.978 92 H CA -0.436 55.790 56.048 0.298 0.000 1.413 92 H CB 0.981 30.992 29.762 0.415 0.000 1.670 92 H HN -0.026 nan 8.280 nan 0.000 0.512 93 I N 4.772 125.516 120.570 0.290 0.000 2.353 93 I HA 0.304 4.474 4.170 -0.000 0.000 0.293 93 I C 0.207 176.389 176.117 0.108 0.000 0.992 93 I CA -0.434 60.969 61.300 0.171 0.000 1.268 93 I CB 1.326 39.368 38.000 0.070 0.000 1.387 93 I HN 0.328 nan 8.210 nan 0.000 0.478 94 I N 7.109 127.634 120.570 -0.075 0.000 2.418 94 I HA 0.392 4.562 4.170 -0.000 0.000 0.287 94 I C -0.342 175.423 176.117 -0.587 0.000 1.008 94 I CA -0.457 60.564 61.300 -0.464 0.000 1.104 94 I CB 1.971 39.502 38.000 -0.782 0.000 1.264 94 I HN 0.393 nan 8.210 nan 0.000 0.438 95 I N 5.777 126.041 120.570 -0.509 0.000 2.304 95 I HA 0.217 4.387 4.170 -0.000 0.000 0.291 95 I C -0.361 175.485 176.117 -0.452 0.000 1.018 95 I CA -0.260 60.801 61.300 -0.398 0.000 1.260 95 I CB 1.296 39.185 38.000 -0.185 0.000 1.390 95 I HN 0.566 nan 8.210 nan 0.000 0.475 96 C N 6.737 125.743 119.300 -0.490 0.000 2.291 96 C HA 0.692 5.152 4.460 -0.000 0.000 0.322 96 C C 0.893 175.920 174.990 0.062 0.000 1.205 96 C CA -0.339 58.533 59.018 -0.242 0.000 1.495 96 C CB -0.532 26.960 27.740 -0.415 0.000 2.127 96 C HN 0.951 nan 8.230 nan 0.000 0.452 97 G N 3.343 112.229 108.800 0.143 0.000 2.535 97 G HA2 0.655 4.615 3.960 -0.000 0.000 0.282 97 G HA3 0.655 4.615 3.960 -0.000 0.000 0.282 97 G C -0.785 174.353 174.900 0.397 0.000 1.350 97 G CA -0.143 45.102 45.100 0.241 0.000 1.039 97 G HN 1.041 nan 8.290 nan 0.000 0.509 98 H N -3.881 115.283 119.070 0.156 0.000 3.003 98 H HA 0.596 5.152 4.556 -0.000 0.000 0.327 98 H C -0.178 175.208 175.328 0.097 0.000 1.353 98 H CA -0.565 55.590 56.048 0.179 0.000 1.142 98 H CB 0.746 30.672 29.762 0.273 0.000 1.864 98 H HN 0.689 nan 8.280 nan 0.000 0.529 99 T N -1.236 113.356 114.554 0.062 0.000 2.788 99 T HA 0.192 4.542 4.350 -0.000 0.000 0.287 99 T C 0.278 174.973 174.700 -0.010 0.000 1.007 99 T CA -0.305 61.784 62.100 -0.018 0.000 1.005 99 T CB 0.001 68.859 68.868 -0.018 0.000 1.012 99 T HN 0.902 nan 8.240 nan 0.000 0.530 100 N N -1.099 117.616 118.700 0.025 0.000 2.689 100 N HA -0.182 4.558 4.740 -0.000 0.000 0.263 100 N C -0.283 175.255 175.510 0.047 0.000 0.987 100 N CA 0.004 53.105 53.050 0.084 0.000 0.782 100 N CB -1.520 36.992 38.487 0.042 0.000 0.903 100 N HN 0.794 nan 8.380 nan 0.000 0.547 101 C N 0.088 119.364 119.300 -0.041 0.000 2.373 101 C HA 0.421 4.881 4.460 -0.000 0.000 0.354 101 C C 2.180 177.223 174.990 0.089 0.000 1.249 101 C CA 0.006 58.903 59.018 -0.201 0.000 1.784 101 C CB -0.313 27.160 27.740 -0.444 0.000 2.408 101 C HN 0.660 nan 8.230 nan 0.000 0.542 102 G N 4.534 113.397 108.800 0.105 0.000 2.440 102 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.218 102 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.218 102 G C 1.597 176.565 174.900 0.113 0.000 1.154 102 G CA 1.107 46.272 45.100 0.108 0.000 0.767 102 G HN 1.061 nan 8.290 nan 0.000 0.552 103 G N 1.012 109.873 108.800 0.101 0.000 2.446 103 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 103 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 103 G C 1.677 176.615 174.900 0.063 0.000 1.168 103 G CA 0.922 46.084 45.100 0.103 0.000 0.771 103 G HN 0.333 nan 8.290 nan 0.000 0.551 104 I N 0.451 121.020 120.570 -0.001 0.000 2.202 104 I HA -0.112 4.058 4.170 -0.000 0.000 0.242 104 I C 2.500 178.526 176.117 -0.152 0.000 1.091 104 I CA 1.180 62.413 61.300 -0.111 0.000 1.368 104 I CB -1.263 36.610 38.000 -0.212 0.000 1.058 104 I HN 0.253 nan 8.210 nan 0.000 0.410 105 H N 0.880 119.899 119.070 -0.085 0.000 2.319 105 H HA -0.156 4.399 4.556 -0.000 0.000 0.297 105 H C 2.255 177.559 175.328 -0.039 0.000 1.097 105 H CA 1.863 57.867 56.048 -0.073 0.000 1.285 105 H CB -0.121 29.611 29.762 -0.050 0.000 1.368 105 H HN 0.322 nan 8.280 nan 0.000 0.495 106 A N 1.309 124.198 122.820 0.114 0.000 1.908 106 A HA -0.137 4.182 4.320 -0.000 0.000 0.218 106 A C 2.721 180.346 177.584 0.068 0.000 1.181 106 A CA 1.824 53.912 52.037 0.085 0.000 0.627 106 A CB -0.894 18.159 19.000 0.088 0.000 0.818 106 A HN 0.464 nan 8.150 nan 0.000 0.445 107 A N -1.078 121.768 122.820 0.044 0.000 2.024 107 A HA -0.112 4.208 4.320 -0.000 0.000 0.220 107 A C 2.137 179.738 177.584 0.029 0.000 1.164 107 A CA 1.924 53.984 52.037 0.038 0.000 0.643 107 A CB -0.452 18.547 19.000 -0.001 0.000 0.806 107 A HN 0.565 nan 8.150 nan 0.000 0.451 108 M N -1.131 118.432 119.600 -0.062 0.000 2.461 108 M HA 0.229 4.709 4.480 -0.000 0.000 0.255 108 M C 0.930 177.291 176.300 0.101 0.000 1.137 108 M CA 0.238 55.471 55.300 -0.111 0.000 1.086 108 M CB 0.243 32.568 32.600 -0.459 0.000 1.356 108 M HN 0.313 nan 8.290 nan 0.000 0.487 109 A N 1.809 124.681 122.820 0.086 0.000 2.451 109 A HA 0.046 4.366 4.320 -0.000 0.000 0.266 109 A C -0.264 177.393 177.584 0.121 0.000 1.119 109 A CA -0.175 51.925 52.037 0.106 0.000 0.786 109 A CB -0.166 18.884 19.000 0.083 0.000 1.061 109 A HN 0.268 nan 8.150 nan 0.000 0.503 110 D N 1.941 122.418 120.400 0.127 0.000 2.401 110 D HA 0.280 4.920 4.640 -0.000 0.000 0.254 110 D C -0.169 176.176 176.300 0.075 0.000 1.192 110 D CA 0.755 54.816 54.000 0.101 0.000 0.885 110 D CB 0.177 41.029 40.800 0.088 0.000 1.147 110 D HN 0.607 nan 8.370 nan 0.000 0.478 111 K N 2.985 123.424 120.400 0.066 0.000 2.581 111 K HA -0.004 4.316 4.320 -0.000 0.000 0.298 111 K C -1.963 174.667 176.600 0.050 0.000 1.171 111 K CA -0.753 55.565 56.287 0.052 0.000 1.106 111 K CB 0.274 32.805 32.500 0.052 0.000 1.413 111 K HN 0.228 nan 8.250 nan 0.000 0.436 112 D N 5.911 126.335 120.400 0.041 0.000 2.344 112 D HA 0.089 4.729 4.640 -0.000 0.000 0.253 112 D C 0.850 177.173 176.300 0.038 0.000 1.255 112 D CA -0.327 53.696 54.000 0.039 0.000 0.894 112 D CB 0.740 41.559 40.800 0.032 0.000 1.067 112 D HN 0.564 nan 8.370 nan 0.000 0.492 113 L N 1.950 123.199 121.223 0.044 0.000 2.591 113 L HA 0.232 4.572 4.340 -0.000 0.000 0.228 113 L C 1.567 178.459 176.870 0.037 0.000 1.133 113 L CA 0.322 55.187 54.840 0.041 0.000 0.880 113 L CB -0.671 41.419 42.059 0.050 0.000 1.033 113 L HN 0.802 nan 8.230 nan 0.000 0.450 114 G N 0.368 109.191 108.800 0.038 0.000 2.499 114 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.232 114 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.232 114 G C 0.298 175.226 174.900 0.045 0.000 1.251 114 G CA -0.000 45.120 45.100 0.035 0.000 0.917 114 G HN 0.015 nan 8.290 nan 0.000 0.580 115 L N 0.171 121.418 121.223 0.041 0.000 2.051 115 L HA -0.055 4.285 4.340 -0.000 0.000 0.214 115 L C 2.743 179.664 176.870 0.085 0.000 1.076 115 L CA 3.241 58.113 54.840 0.053 0.000 0.758 115 L CB -0.639 41.442 42.059 0.036 0.000 0.890 115 L HN 0.823 nan 8.230 nan 0.000 0.433 116 I N -0.329 120.287 120.570 0.076 0.000 2.361 116 I HA -0.285 3.885 4.170 -0.000 0.000 0.251 116 I C 2.061 178.281 176.117 0.172 0.000 1.133 116 I CA 1.272 62.642 61.300 0.117 0.000 1.413 116 I CB -0.599 37.441 38.000 0.067 0.000 1.073 116 I HN 0.364 nan 8.210 nan 0.000 0.424 117 N N 1.235 120.006 118.700 0.117 0.000 2.149 117 N HA -0.187 4.553 4.740 -0.000 0.000 0.188 117 N C 1.543 177.114 175.510 0.101 0.000 1.019 117 N CA 1.315 54.428 53.050 0.105 0.000 0.857 117 N CB -0.550 37.980 38.487 0.072 0.000 0.997 117 N HN 0.495 nan 8.380 nan 0.000 0.426 118 N N -0.287 118.478 118.700 0.107 0.000 2.166 118 N HA -0.184 4.556 4.740 -0.000 0.000 0.186 118 N C 1.602 177.172 175.510 0.101 0.000 1.019 118 N CA 0.628 53.723 53.050 0.076 0.000 0.856 118 N CB -0.348 38.192 38.487 0.089 0.000 0.993 118 N HN 0.495 nan 8.380 nan 0.000 0.426 119 W N 2.109 123.425 121.300 0.026 0.000 2.388 119 W HA -0.025 4.635 4.660 -0.000 0.000 0.294 119 W C 1.287 177.861 176.519 0.092 0.000 1.212 119 W CA 0.619 58.016 57.345 0.086 0.000 1.271 119 W CB -0.071 29.438 29.460 0.083 0.000 1.126 119 W HN 0.012 nan 8.180 nan 0.000 0.535 120 L N 0.533 121.865 121.223 0.181 0.000 2.492 120 L HA -0.112 4.228 4.340 -0.000 0.000 0.223 120 L C 2.402 179.277 176.870 0.008 0.000 1.132 120 L CA 0.012 54.909 54.840 0.095 0.000 0.850 120 L CB -0.686 41.465 42.059 0.154 0.000 0.966 120 L HN -0.097 nan 8.230 nan 0.000 0.454 121 L N -0.608 120.573 121.223 -0.070 0.000 2.127 121 L HA -0.251 4.089 4.340 -0.000 0.000 0.211 121 L C 2.730 179.505 176.870 -0.159 0.000 1.089 121 L CA 0.985 55.752 54.840 -0.122 0.000 0.757 121 L CB -0.643 41.303 42.059 -0.189 0.000 0.899 121 L HN 0.409 nan 8.230 nan 0.000 0.434 122 H N -0.463 118.552 119.070 -0.091 0.000 2.353 122 H HA -0.117 4.439 4.556 -0.000 0.000 0.300 122 H C 2.294 177.591 175.328 -0.051 0.000 1.090 122 H CA 1.291 57.267 56.048 -0.120 0.000 1.327 122 H CB 0.065 29.665 29.762 -0.271 0.000 1.383 122 H HN 0.240 nan 8.280 nan 0.000 0.508 123 I N 0.969 121.577 120.570 0.063 0.000 2.315 123 I HA -0.195 3.975 4.170 -0.000 0.000 0.248 123 I C 2.414 178.626 176.117 0.159 0.000 1.117 123 I CA 0.949 62.294 61.300 0.074 0.000 1.404 123 I CB -0.721 37.300 38.000 0.034 0.000 1.071 123 I HN 0.177 nan 8.210 nan 0.000 0.419 124 R N 0.603 121.210 120.500 0.178 0.000 2.075 124 R HA -0.131 4.209 4.340 -0.000 0.000 0.232 124 R C 1.875 178.350 176.300 0.291 0.000 1.126 124 R CA 1.246 57.531 56.100 0.308 0.000 0.963 124 R CB -0.279 30.164 30.300 0.237 0.000 0.858 124 R HN 0.374 nan 8.270 nan 0.000 0.435 125 D N 0.993 121.499 120.400 0.176 0.000 2.133 125 D HA -0.194 4.446 4.640 -0.000 0.000 0.195 125 D C 1.905 178.378 176.300 0.287 0.000 0.997 125 D CA 1.305 55.414 54.000 0.183 0.000 0.840 125 D CB -0.173 40.699 40.800 0.119 0.000 0.947 125 D HN 0.259 nan 8.370 nan 0.000 0.452 126 I N -0.133 120.602 120.570 0.276 0.000 2.315 126 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 126 I C 2.375 178.755 176.117 0.439 0.000 1.117 126 I CA 0.506 62.002 61.300 0.326 0.000 1.404 126 I CB -0.117 38.015 38.000 0.221 0.000 1.071 126 I HN 0.102 nan 8.210 nan 0.000 0.419 127 W N 1.641 123.043 121.300 0.170 0.000 2.333 127 W HA -0.306 4.354 4.660 -0.000 0.000 0.316 127 W C 2.453 179.078 176.519 0.177 0.000 1.215 127 W CA 1.381 58.814 57.345 0.147 0.000 1.278 127 W CB -1.097 28.425 29.460 0.103 0.000 1.154 127 W HN 0.188 nan 8.180 nan 0.000 0.486 128 F N 1.807 121.848 119.950 0.151 0.000 2.134 128 F HA -0.207 4.320 4.527 -0.000 0.000 0.299 128 F C 2.567 178.393 175.800 0.044 0.000 1.097 128 F CA 2.893 60.882 58.000 -0.018 0.000 1.264 128 F CB -0.694 38.284 39.000 -0.038 0.000 1.001 128 F HN -0.126 nan 8.300 nan 0.000 0.479 129 K N -0.621 119.941 120.400 0.271 0.000 2.103 129 K HA -0.234 4.086 4.320 -0.000 0.000 0.207 129 K C 0.456 176.936 176.600 -0.200 0.000 1.048 129 K CA 1.997 58.331 56.287 0.079 0.000 0.930 129 K CB -0.333 32.268 32.500 0.169 0.000 0.716 129 K HN 0.430 nan 8.250 nan 0.000 0.444 130 H N -1.460 117.654 119.070 0.074 0.000 2.472 130 H HA 0.217 4.773 4.556 -0.000 0.000 0.287 130 H C 1.040 176.403 175.328 0.058 0.000 1.112 130 H CA 0.108 56.195 56.048 0.066 0.000 1.021 130 H CB 0.941 30.766 29.762 0.106 0.000 1.635 130 H HN 0.344 nan 8.280 nan 0.000 0.559 131 G N -0.590 108.198 108.800 -0.019 0.000 2.432 131 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.219 131 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.219 131 G C 1.427 176.301 174.900 -0.044 0.000 1.135 131 G CA 0.858 45.894 45.100 -0.106 0.000 0.767 131 G HN 0.505 nan 8.290 nan 0.000 0.550 132 H N -0.146 118.861 119.070 -0.105 0.000 2.307 132 H HA 0.159 4.715 4.556 -0.000 0.000 0.303 132 H C 2.378 177.701 175.328 -0.009 0.000 1.073 132 H CA 1.261 57.268 56.048 -0.069 0.000 1.338 132 H CB -0.193 29.518 29.762 -0.084 0.000 1.389 132 H HN 0.192 nan 8.280 nan 0.000 0.503 133 L N 0.043 121.374 121.223 0.180 0.000 1.990 133 L HA -0.202 4.138 4.340 -0.000 0.000 0.213 133 L C 2.007 178.921 176.870 0.073 0.000 1.072 133 L CA 1.694 56.615 54.840 0.136 0.000 0.755 133 L CB -0.316 41.843 42.059 0.167 0.000 0.889 133 L HN 0.380 nan 8.230 nan 0.000 0.432 134 L N -0.132 121.161 121.223 0.117 0.000 2.156 134 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 134 L C 1.373 178.305 176.870 0.103 0.000 1.095 134 L CA 0.580 55.505 54.840 0.141 0.000 0.770 134 L CB -0.677 41.559 42.059 0.295 0.000 0.914 134 L HN 0.361 nan 8.230 nan 0.000 0.439 135 G N -0.303 108.518 108.800 0.035 0.000 2.639 135 G HA2 0.346 4.306 3.960 -0.000 0.000 0.312 135 G HA3 0.346 4.306 3.960 -0.000 0.000 0.312 135 G C 0.371 175.216 174.900 -0.092 0.000 0.911 135 G CA 0.052 45.136 45.100 -0.027 0.000 1.410 135 G HN 0.268 nan 8.290 nan 0.000 0.469 136 K N 0.513 120.888 120.400 -0.043 0.000 0.935 136 K HA -0.074 4.245 4.320 -0.000 0.000 0.060 136 K C 0.395 176.987 176.600 -0.014 0.000 2.436 136 K CA -0.527 55.732 56.287 -0.047 0.000 0.971 136 K CB -0.597 31.859 32.500 -0.073 0.000 2.719 136 K HN 0.304 nan 8.250 nan 0.000 0.315 137 L N 3.375 124.599 121.223 0.003 0.000 2.483 137 L HA 0.132 4.472 4.340 -0.000 0.000 0.276 137 L C 0.766 177.641 176.870 0.010 0.000 1.213 137 L CA 0.917 55.761 54.840 0.007 0.000 0.843 137 L CB 0.727 42.792 42.059 0.011 0.000 1.107 137 L HN 0.348 nan 8.230 nan 0.000 0.487 138 S N 3.746 119.450 115.700 0.006 0.000 2.579 138 S HA 0.199 4.669 4.470 -0.000 0.000 0.275 138 S C -1.764 172.844 174.600 0.014 0.000 1.345 138 S CA -1.060 57.145 58.200 0.009 0.000 1.031 138 S CB 0.532 63.735 63.200 0.006 0.000 0.892 138 S HN 0.488 nan 8.310 nan 0.000 0.529 139 P HA -0.090 nan 4.420 nan 0.000 0.216 139 P C 1.202 178.512 177.300 0.016 0.000 1.153 139 P CA 1.230 64.348 63.100 0.029 0.000 0.844 139 P CB -0.201 31.523 31.700 0.040 0.000 0.787 140 E N 1.146 121.356 120.200 0.017 0.000 2.233 140 E HA -0.249 4.100 4.350 -0.000 0.000 0.210 140 E C 1.166 177.768 176.600 0.004 0.000 1.046 140 E CA 1.425 57.834 56.400 0.015 0.000 0.844 140 E CB -0.944 28.763 29.700 0.012 0.000 0.741 140 E HN 0.375 nan 8.360 nan 0.000 0.465 141 K N -0.177 120.219 120.400 -0.008 0.000 2.387 141 K HA 0.239 4.559 4.320 -0.000 0.000 0.203 141 K C 1.597 178.170 176.600 -0.046 0.000 1.030 141 K CA -0.250 56.024 56.287 -0.021 0.000 1.099 141 K CB 0.561 33.053 32.500 -0.014 0.000 0.863 141 K HN -0.024 nan 8.250 nan 0.000 0.529 142 R N 1.245 121.712 120.500 -0.055 0.000 2.119 142 R HA 0.028 4.368 4.340 -0.000 0.000 0.222 142 R C 2.117 178.303 176.300 -0.191 0.000 1.088 142 R CA 1.132 57.181 56.100 -0.085 0.000 0.984 142 R CB -0.008 30.266 30.300 -0.043 0.000 0.884 142 R HN 0.187 nan 8.270 nan 0.000 0.447 143 A N 1.062 123.740 122.820 -0.237 0.000 1.873 143 A HA -0.171 4.149 4.320 -0.000 0.000 0.215 143 A C 1.580 178.997 177.584 -0.278 0.000 1.186 143 A CA 1.728 53.535 52.037 -0.383 0.000 0.616 143 A CB -0.447 18.178 19.000 -0.626 0.000 0.823 143 A HN 0.240 nan 8.150 nan 0.000 0.442 144 D N -0.926 119.372 120.400 -0.171 0.000 2.144 144 D HA -0.156 4.484 4.640 -0.000 0.000 0.199 144 D C 1.816 178.056 176.300 -0.101 0.000 0.984 144 D CA 1.736 55.669 54.000 -0.111 0.000 0.834 144 D CB -0.288 40.477 40.800 -0.058 0.000 0.955 144 D HN 0.424 nan 8.370 nan 0.000 0.465 145 M N 0.424 119.963 119.600 -0.102 0.000 2.067 145 M HA -0.113 4.367 4.480 -0.000 0.000 0.260 145 M C 1.894 178.123 176.300 -0.118 0.000 1.069 145 M CA 1.113 56.360 55.300 -0.088 0.000 1.117 145 M CB -0.583 31.977 32.600 -0.066 0.000 1.334 145 M HN 0.029 nan 8.290 nan 0.000 0.407 146 L N -0.166 120.953 121.223 -0.172 0.000 2.079 146 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 146 L C 2.044 178.819 176.870 -0.158 0.000 1.081 146 L CA 2.214 56.934 54.840 -0.200 0.000 0.752 146 L CB -1.272 40.579 42.059 -0.347 0.000 0.896 146 L HN 0.435 nan 8.230 nan 0.000 0.433 147 T N -0.397 114.062 114.554 -0.157 0.000 2.720 147 T HA -0.225 4.125 4.350 -0.000 0.000 0.268 147 T C 1.863 176.527 174.700 -0.060 0.000 1.037 147 T CA 1.946 63.979 62.100 -0.110 0.000 1.144 147 T CB -0.117 68.683 68.868 -0.114 0.000 0.864 147 T HN 0.408 nan 8.240 nan 0.000 0.444 148 K N 0.418 120.784 120.400 -0.058 0.000 2.001 148 K HA 0.071 4.391 4.320 -0.000 0.000 0.208 148 K C 2.254 178.829 176.600 -0.043 0.000 1.048 148 K CA 1.128 57.398 56.287 -0.028 0.000 0.932 148 K CB -0.342 32.141 32.500 -0.029 0.000 0.715 148 K HN 0.271 nan 8.250 nan 0.000 0.437 149 I N 1.861 122.373 120.570 -0.097 0.000 2.208 149 I HA -0.315 3.854 4.170 -0.000 0.000 0.245 149 I C 2.270 178.338 176.117 -0.080 0.000 1.097 149 I CA 1.155 62.361 61.300 -0.158 0.000 1.363 149 I CB -0.438 37.372 38.000 -0.317 0.000 1.051 149 I HN 0.224 nan 8.210 nan 0.000 0.413 150 N N 0.814 119.480 118.700 -0.058 0.000 2.061 150 N HA -0.182 4.558 4.740 -0.000 0.000 0.193 150 N C 1.778 177.297 175.510 0.014 0.000 1.030 150 N CA 1.782 54.823 53.050 -0.015 0.000 0.856 150 N CB -0.253 38.218 38.487 -0.026 0.000 1.023 150 N HN 0.110 nan 8.380 nan 0.000 0.424 151 V N 0.742 120.666 119.914 0.016 0.000 2.287 151 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 151 V C 2.457 178.586 176.094 0.058 0.000 1.053 151 V CA 1.971 64.291 62.300 0.033 0.000 1.027 151 V CB -1.347 30.504 31.823 0.047 0.000 0.646 151 V HN 0.534 nan 8.190 nan 0.000 0.447 152 A N -0.379 122.484 122.820 0.071 0.000 1.892 152 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 152 A C 2.189 179.909 177.584 0.226 0.000 1.188 152 A CA 2.015 54.132 52.037 0.134 0.000 0.631 152 A CB -0.500 18.552 19.000 0.087 0.000 0.822 152 A HN 0.568 nan 8.150 nan 0.000 0.447 153 E N -0.372 119.947 120.200 0.199 0.000 2.106 153 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 153 E C 2.176 178.864 176.600 0.146 0.000 0.984 153 E CA 1.086 57.624 56.400 0.230 0.000 0.806 153 E CB -0.307 29.507 29.700 0.191 0.000 0.750 153 E HN 0.635 nan 8.360 nan 0.000 0.458 154 Q N 0.278 120.124 119.800 0.077 0.000 2.172 154 Q HA -0.047 4.293 4.340 -0.000 0.000 0.200 154 Q C 2.460 178.479 176.000 0.032 0.000 0.964 154 Q CA 0.594 56.410 55.803 0.020 0.000 0.855 154 Q CB -0.469 28.267 28.738 -0.003 0.000 0.918 154 Q HN 0.179 nan 8.270 nan 0.000 0.444 155 V N 0.403 120.359 119.914 0.070 0.000 2.358 155 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 155 V C 2.065 178.237 176.094 0.131 0.000 1.047 155 V CA 1.598 63.945 62.300 0.078 0.000 1.035 155 V CB -0.765 31.115 31.823 0.095 0.000 0.658 155 V HN 0.223 nan 8.190 nan 0.000 0.452 156 Y N 2.017 122.307 120.300 -0.018 0.000 2.145 156 Y HA -0.192 4.358 4.550 -0.000 0.000 0.286 156 Y C 2.525 178.379 175.900 -0.077 0.000 1.145 156 Y CA 1.617 59.646 58.100 -0.119 0.000 1.148 156 Y CB -0.580 37.636 38.460 -0.406 0.000 0.981 156 Y HN 0.287 nan 8.280 nan 0.000 0.507 157 N N 0.318 119.001 118.700 -0.028 0.000 2.061 157 N HA -0.200 4.540 4.740 -0.000 0.000 0.193 157 N C 1.913 177.375 175.510 -0.079 0.000 1.030 157 N CA 1.552 54.569 53.050 -0.054 0.000 0.856 157 N CB -0.939 37.516 38.487 -0.053 0.000 1.023 157 N HN 0.397 nan 8.380 nan 0.000 0.424 158 L N 0.765 121.949 121.223 -0.065 0.000 2.046 158 L HA 0.003 4.343 4.340 -0.000 0.000 0.208 158 L C 1.923 178.696 176.870 -0.161 0.000 1.077 158 L CA 1.801 56.584 54.840 -0.096 0.000 0.747 158 L CB -1.074 40.943 42.059 -0.069 0.000 0.896 158 L HN 0.190 nan 8.230 nan 0.000 0.432 159 G N -1.471 107.262 108.800 -0.112 0.000 2.650 159 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.214 159 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.214 159 G C 1.598 176.415 174.900 -0.139 0.000 1.136 159 G CA 0.238 45.265 45.100 -0.122 0.000 0.789 159 G HN 0.408 nan 8.290 nan 0.000 0.536 160 R N 0.387 120.767 120.500 -0.200 0.000 2.280 160 R HA 0.110 4.450 4.340 -0.000 0.000 0.195 160 R C 1.180 177.358 176.300 -0.204 0.000 0.935 160 R CA 0.439 56.401 56.100 -0.230 0.000 1.033 160 R CB 0.019 30.097 30.300 -0.370 0.000 0.964 160 R HN 0.337 nan 8.270 nan 0.000 0.489 161 T N -0.884 113.554 114.554 -0.193 0.000 2.937 161 T HA -0.055 4.295 4.350 -0.000 0.000 0.316 161 T C 1.544 176.130 174.700 -0.190 0.000 1.079 161 T CA 0.112 62.105 62.100 -0.178 0.000 1.131 161 T CB 1.511 70.274 68.868 -0.175 0.000 1.000 161 T HN 0.187 nan 8.240 nan 0.000 0.549 162 S N 3.078 118.683 115.700 -0.158 0.000 2.382 162 S HA -0.133 4.337 4.470 -0.000 0.000 0.228 162 S C 1.929 176.437 174.600 -0.153 0.000 1.027 162 S CA 0.985 59.103 58.200 -0.137 0.000 0.991 162 S CB -0.915 62.217 63.200 -0.112 0.000 0.823 162 S HN 0.742 nan 8.310 nan 0.000 0.469 163 I N 1.451 121.921 120.570 -0.167 0.000 2.091 163 I HA -0.186 3.984 4.170 -0.000 0.000 0.239 163 I C 2.570 178.543 176.117 -0.241 0.000 1.061 163 I CA 1.521 62.716 61.300 -0.174 0.000 1.317 163 I CB -0.625 37.276 38.000 -0.165 0.000 1.031 163 I HN 0.213 nan 8.210 nan 0.000 0.401 164 V N 0.395 120.102 119.914 -0.345 0.000 2.323 164 V HA -0.245 3.874 4.120 -0.000 0.000 0.244 164 V C 2.401 178.073 176.094 -0.703 0.000 1.041 164 V CA 1.779 63.716 62.300 -0.605 0.000 1.025 164 V CB -0.652 30.712 31.823 -0.766 0.000 0.656 164 V HN 0.341 nan 8.190 nan 0.000 0.451 165 K N 0.223 120.356 120.400 -0.445 0.000 2.113 165 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 165 K C 2.366 178.944 176.600 -0.037 0.000 1.047 165 K CA 1.813 58.022 56.287 -0.129 0.000 0.928 165 K CB -0.315 32.164 32.500 -0.035 0.000 0.716 165 K HN 0.359 nan 8.250 nan 0.000 0.446 166 S N 0.365 116.006 115.700 -0.099 0.000 2.387 166 S HA -0.079 4.391 4.470 -0.000 0.000 0.226 166 S C 2.044 176.621 174.600 -0.038 0.000 1.026 166 S CA 0.942 59.111 58.200 -0.051 0.000 0.972 166 S CB -0.165 62.996 63.200 -0.066 0.000 0.814 166 S HN 0.445 nan 8.310 nan 0.000 0.477 167 A N 1.583 124.339 122.820 -0.107 0.000 1.865 167 A HA -0.157 4.162 4.320 -0.000 0.000 0.217 167 A C 1.875 179.500 177.584 0.068 0.000 1.191 167 A CA 1.510 53.503 52.037 -0.074 0.000 0.623 167 A CB -1.007 17.883 19.000 -0.183 0.000 0.826 167 A HN 0.610 nan 8.150 nan 0.000 0.444 168 W N -0.128 121.150 121.300 -0.036 0.000 2.335 168 W HA -0.118 4.542 4.660 -0.000 0.000 0.311 168 W C 2.367 178.869 176.519 -0.027 0.000 1.213 168 W CA 1.065 58.391 57.345 -0.032 0.000 1.274 168 W CB -1.195 28.246 29.460 -0.031 0.000 1.148 168 W HN 0.583 nan 8.180 nan 0.000 0.498 169 E N 0.427 120.760 120.200 0.223 0.000 2.085 169 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 169 E C 1.958 178.600 176.600 0.070 0.000 0.994 169 E CA 1.710 58.179 56.400 0.116 0.000 0.801 169 E CB -0.164 29.581 29.700 0.076 0.000 0.743 169 E HN 0.287 nan 8.360 nan 0.000 0.453 170 R N -0.844 119.690 120.500 0.056 0.000 2.363 170 R HA 0.126 4.466 4.340 -0.000 0.000 0.236 170 R C 1.036 177.358 176.300 0.036 0.000 0.966 170 R CA 0.705 56.825 56.100 0.032 0.000 1.100 170 R CB 0.116 30.424 30.300 0.013 0.000 1.125 170 R HN 0.190 nan 8.270 nan 0.000 0.514 171 G N 0.638 109.474 108.800 0.059 0.000 2.176 171 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.253 171 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.253 171 G C -0.079 174.855 174.900 0.056 0.000 0.979 171 G CA 0.370 45.501 45.100 0.050 0.000 0.641 171 G HN 0.567 nan 8.290 nan 0.000 0.530 172 Q N 0.350 120.191 119.800 0.068 0.000 2.373 172 Q HA 0.423 4.763 4.340 -0.000 0.000 0.255 172 Q C 0.354 176.410 176.000 0.094 0.000 0.980 172 Q CA -0.167 55.667 55.803 0.052 0.000 0.882 172 Q CB 0.392 29.142 28.738 0.021 0.000 1.249 172 Q HN 0.314 nan 8.270 nan 0.000 0.438 173 K N 3.327 123.759 120.400 0.053 0.000 2.276 173 K HA 0.341 4.661 4.320 -0.000 0.000 0.285 173 K C -1.548 175.080 176.600 0.047 0.000 1.062 173 K CA -0.449 55.870 56.287 0.054 0.000 0.918 173 K CB 0.474 32.978 32.500 0.007 0.000 1.055 173 K HN 0.408 nan 8.250 nan 0.000 0.477 174 L N 2.618 123.927 121.223 0.143 0.000 2.543 174 L HA 0.332 4.672 4.340 -0.000 0.000 0.265 174 L C -1.628 175.388 176.870 0.243 0.000 0.945 174 L CA -0.046 54.876 54.840 0.137 0.000 0.869 174 L CB 2.261 44.382 42.059 0.103 0.000 1.294 174 L HN 0.474 nan 8.230 nan 0.000 0.405 175 S N 5.537 121.292 115.700 0.093 0.000 2.519 175 S HA 0.744 5.214 4.470 -0.000 0.000 0.309 175 S C -0.723 173.889 174.600 0.021 0.000 1.100 175 S CA -0.613 57.643 58.200 0.094 0.000 1.059 175 S CB 1.272 64.603 63.200 0.219 0.000 1.008 175 S HN 0.521 nan 8.310 nan 0.000 0.478 176 L N 4.549 125.730 121.223 -0.070 0.000 2.309 176 L HA 0.590 4.930 4.340 -0.000 0.000 0.282 176 L C -0.058 176.593 176.870 -0.365 0.000 1.036 176 L CA -0.649 54.137 54.840 -0.089 0.000 0.806 176 L CB 0.670 42.752 42.059 0.040 0.000 1.220 176 L HN 0.604 nan 8.230 nan 0.000 0.429 177 H N 1.475 120.492 119.070 -0.089 0.000 2.747 177 H HA 0.556 5.112 4.556 -0.000 0.000 0.371 177 H C -0.376 174.698 175.328 -0.423 0.000 1.161 177 H CA -0.778 55.126 56.048 -0.242 0.000 1.167 177 H CB 2.674 32.144 29.762 -0.486 0.000 1.732 177 H HN 0.747 nan 8.280 nan 0.000 0.544 178 G N 1.945 110.617 108.800 -0.213 0.000 2.845 178 G HA2 0.341 4.301 3.960 -0.000 0.000 0.282 178 G HA3 0.341 4.301 3.960 -0.000 0.000 0.282 178 G C -1.523 173.457 174.900 0.133 0.000 1.546 178 G CA -0.442 44.587 45.100 -0.119 0.000 1.089 178 G HN 0.298 nan 8.290 nan 0.000 0.558 179 W N 1.299 122.602 121.300 0.005 0.000 2.820 179 W HA 0.729 5.388 4.660 -0.000 0.000 0.350 179 W C -0.678 175.876 176.519 0.058 0.000 1.116 179 W CA -1.383 55.983 57.345 0.036 0.000 1.146 179 W CB 1.972 31.453 29.460 0.033 0.000 1.433 179 W HN 0.244 nan 8.180 nan 0.000 0.561 180 V N 2.298 122.425 119.914 0.355 0.000 2.531 180 V HA 0.297 4.416 4.120 -0.000 0.000 0.301 180 V C -0.973 175.329 176.094 0.346 0.000 1.034 180 V CA -1.025 61.447 62.300 0.287 0.000 0.865 180 V CB 1.781 33.707 31.823 0.172 0.000 0.995 180 V HN 0.363 nan 8.190 nan 0.000 0.424 181 F N 4.308 124.405 119.950 0.245 0.000 2.404 181 F HA 0.426 4.953 4.527 -0.000 0.000 0.358 181 F C 0.368 176.279 175.800 0.184 0.000 1.120 181 F CA -0.238 57.896 58.000 0.224 0.000 1.144 181 F CB 0.709 39.860 39.000 0.251 0.000 1.133 181 F HN 0.507 nan 8.300 nan 0.000 0.495 182 D N 6.021 126.168 120.400 -0.421 0.000 2.339 182 D HA 0.047 4.687 4.640 -0.000 0.000 0.241 182 D C 1.319 177.132 176.300 -0.811 0.000 1.183 182 D CA -0.043 53.709 54.000 -0.412 0.000 0.859 182 D CB 1.610 42.319 40.800 -0.151 0.000 1.067 182 D HN 0.532 nan 8.370 nan 0.000 0.484 183 V N 3.062 122.627 119.914 -0.581 0.000 2.392 183 V HA -0.274 3.846 4.120 -0.000 0.000 0.249 183 V C 1.396 177.329 176.094 -0.268 0.000 1.059 183 V CA 1.640 63.691 62.300 -0.415 0.000 1.051 183 V CB -0.660 31.106 31.823 -0.094 0.000 0.658 183 V HN 0.344 nan 8.190 nan 0.000 0.455 184 N N 2.140 120.722 118.700 -0.197 0.000 2.120 184 N HA -0.116 4.624 4.740 -0.000 0.000 0.188 184 N C 1.260 176.687 175.510 -0.137 0.000 1.024 184 N CA 1.815 54.793 53.050 -0.119 0.000 0.852 184 N CB -0.344 38.101 38.487 -0.070 0.000 1.003 184 N HN 0.921 nan 8.380 nan 0.000 0.424 185 D N -3.056 117.229 120.400 -0.192 0.000 2.500 185 D HA 0.236 4.876 4.640 -0.000 0.000 0.218 185 D C 1.011 176.975 176.300 -0.560 0.000 1.140 185 D CA 0.249 54.090 54.000 -0.265 0.000 0.830 185 D CB -0.099 40.656 40.800 -0.074 0.000 1.055 185 D HN 0.141 nan 8.370 nan 0.000 0.512 186 G N -0.113 108.415 108.800 -0.453 0.000 2.143 186 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.249 186 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.249 186 G C -0.235 174.585 174.900 -0.133 0.000 0.981 186 G CA -0.112 44.825 45.100 -0.273 0.000 0.665 186 G HN 0.348 nan 8.290 nan 0.000 0.528 187 F N 0.633 120.598 119.950 0.024 0.000 2.405 187 F HA 0.567 5.093 4.527 -0.000 0.000 0.355 187 F C 1.222 177.103 175.800 0.134 0.000 1.121 187 F CA -1.196 56.847 58.000 0.071 0.000 1.112 187 F CB 1.060 40.058 39.000 -0.002 0.000 1.126 187 F HN -0.101 nan 8.300 nan 0.000 0.481 188 L N 4.438 125.893 121.223 0.387 0.000 2.499 188 L HA 0.206 4.546 4.340 -0.000 0.000 0.273 188 L C -0.319 176.601 176.870 0.082 0.000 1.195 188 L CA -0.218 54.770 54.840 0.247 0.000 0.882 188 L CB 0.349 42.438 42.059 0.049 0.000 1.133 188 L HN 0.338 nan 8.230 nan 0.000 0.483 189 V N 2.130 122.095 119.914 0.085 0.000 2.540 189 V HA 0.195 4.315 4.120 -0.000 0.000 0.302 189 V C -0.351 175.767 176.094 0.040 0.000 1.035 189 V CA -0.755 61.554 62.300 0.015 0.000 0.873 189 V CB 2.094 33.942 31.823 0.041 0.000 0.992 189 V HN 0.657 nan 8.190 nan 0.000 0.428 190 D N 3.362 123.751 120.400 -0.018 0.000 2.312 190 D HA 0.174 4.814 4.640 -0.000 0.000 0.252 190 D C 0.862 177.259 176.300 0.162 0.000 1.150 190 D CA -0.061 54.018 54.000 0.133 0.000 0.870 190 D CB 1.518 42.366 40.800 0.080 0.000 1.153 190 D HN 0.393 nan 8.370 nan 0.000 0.457 191 Q N 2.890 122.824 119.800 0.224 0.000 2.435 191 Q HA 0.147 4.487 4.340 -0.000 0.000 0.207 191 Q C 1.373 177.438 176.000 0.109 0.000 0.956 191 Q CA 0.870 56.754 55.803 0.134 0.000 0.917 191 Q CB 0.352 29.164 28.738 0.122 0.000 0.997 191 Q HN 0.842 nan 8.270 nan 0.000 0.497 192 G N -0.068 108.822 108.800 0.149 0.000 2.144 192 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.218 192 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.218 192 G C -0.049 174.913 174.900 0.104 0.000 0.988 192 G CA 0.127 45.294 45.100 0.112 0.000 0.659 192 G HN 0.188 nan 8.290 nan 0.000 0.522 193 V N 2.200 122.190 119.914 0.125 0.000 2.304 193 V HA 0.689 4.809 4.120 -0.000 0.000 0.262 193 V C 0.405 176.568 176.094 0.115 0.000 1.061 193 V CA -0.215 62.161 62.300 0.127 0.000 0.872 193 V CB 1.361 33.280 31.823 0.159 0.000 1.077 193 V HN 0.413 nan 8.190 nan 0.000 0.480 194 M N 4.713 124.368 119.600 0.092 0.000 2.197 194 M HA 0.756 5.236 4.480 -0.000 0.000 0.301 194 M C -0.756 175.557 176.300 0.022 0.000 0.987 194 M CA -0.395 54.926 55.300 0.035 0.000 0.921 194 M CB 1.779 34.428 32.600 0.082 0.000 1.569 194 M HN 0.618 nan 8.290 nan 0.000 0.431 195 A N 3.108 125.935 122.820 0.013 0.000 2.356 195 A HA 0.685 5.005 4.320 -0.000 0.000 0.310 195 A C 0.388 177.986 177.584 0.023 0.000 1.075 195 A CA -0.390 51.666 52.037 0.032 0.000 0.746 195 A CB 0.729 19.838 19.000 0.183 0.000 1.221 195 A HN 0.860 nan 8.150 nan 0.000 0.443 196 T N -1.739 112.698 114.554 -0.195 0.000 3.044 196 T HA 0.471 4.821 4.350 -0.000 0.000 0.260 196 T C 0.411 174.509 174.700 -1.004 0.000 1.019 196 T CA 0.564 62.501 62.100 -0.272 0.000 0.921 196 T CB -0.672 68.101 68.868 -0.158 0.000 1.053 196 T HN 1.700 nan 8.240 nan 0.000 0.533 197 S N -0.572 114.200 115.700 -1.548 0.000 2.615 197 S HA 0.579 5.049 4.470 -0.000 0.000 0.268 197 S C 0.208 173.944 174.600 -1.440 0.000 1.146 197 S CA -0.981 56.116 58.200 -1.837 0.000 0.818 197 S CB 2.000 64.744 63.200 -0.761 0.000 1.111 197 S HN -0.003 nan 8.310 nan 0.000 0.465 198 R N 0.925 120.993 120.500 -0.719 0.000 2.081 198 R HA 0.022 4.362 4.340 -0.000 0.000 0.235 198 R C 1.620 177.865 176.300 -0.093 0.000 1.131 198 R CA 2.358 58.395 56.100 -0.106 0.000 0.960 198 R CB -1.084 29.274 30.300 0.097 0.000 0.856 198 R HN 0.816 nan 8.270 nan 0.000 0.436 199 E N -0.915 119.199 120.200 -0.144 0.000 2.031 199 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 199 E C 1.898 178.458 176.600 -0.066 0.000 0.994 199 E CA 2.123 58.477 56.400 -0.076 0.000 0.800 199 E CB -0.641 29.009 29.700 -0.084 0.000 0.752 199 E HN 0.585 nan 8.360 nan 0.000 0.447 200 T N -0.327 114.143 114.554 -0.139 0.000 2.881 200 T HA -0.118 4.232 4.350 -0.000 0.000 0.270 200 T C 1.842 176.529 174.700 -0.023 0.000 1.068 200 T CA 0.875 62.919 62.100 -0.094 0.000 1.131 200 T CB -0.249 68.533 68.868 -0.142 0.000 0.871 200 T HN 0.067 nan 8.240 nan 0.000 0.479 201 L N 1.135 122.351 121.223 -0.013 0.000 2.017 201 L HA 0.005 4.345 4.340 -0.000 0.000 0.208 201 L C 2.659 179.665 176.870 0.227 0.000 1.073 201 L CA 1.851 56.787 54.840 0.160 0.000 0.745 201 L CB -0.721 41.500 42.059 0.270 0.000 0.894 201 L HN 0.113 nan 8.230 nan 0.000 0.432 202 E N -0.022 120.295 120.200 0.196 0.000 2.023 202 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 202 E C 2.295 178.986 176.600 0.152 0.000 1.003 202 E CA 2.081 58.612 56.400 0.217 0.000 0.809 202 E CB -0.394 29.400 29.700 0.157 0.000 0.755 202 E HN 0.588 nan 8.360 nan 0.000 0.449 203 I N 0.552 121.172 120.570 0.084 0.000 2.099 203 I HA -0.294 3.876 4.170 -0.000 0.000 0.239 203 I C 2.736 178.877 176.117 0.041 0.000 1.066 203 I CA 1.183 62.509 61.300 0.045 0.000 1.324 203 I CB -0.450 37.562 38.000 0.019 0.000 1.037 203 I HN 0.032 nan 8.210 nan 0.000 0.401 204 S N -0.229 115.505 115.700 0.057 0.000 2.380 204 S HA -0.302 4.168 4.470 -0.000 0.000 0.229 204 S C 2.132 176.767 174.600 0.059 0.000 1.043 204 S CA 1.926 60.161 58.200 0.059 0.000 1.038 204 S CB -0.491 62.757 63.200 0.080 0.000 0.872 204 S HN 0.512 nan 8.310 nan 0.000 0.456 205 Y N 2.087 122.369 120.300 -0.030 0.000 2.200 205 Y HA 0.008 4.558 4.550 -0.000 0.000 0.290 205 Y C 2.346 178.171 175.900 -0.126 0.000 1.137 205 Y CA 1.488 59.521 58.100 -0.111 0.000 1.163 205 Y CB -0.320 37.969 38.460 -0.286 0.000 0.988 205 Y HN 0.108 nan 8.280 nan 0.000 0.518 206 R N 0.579 120.939 120.500 -0.232 0.000 2.080 206 R HA -0.167 4.173 4.340 -0.000 0.000 0.236 206 R C 1.784 177.954 176.300 -0.216 0.000 1.137 206 R CA 1.546 57.492 56.100 -0.256 0.000 0.943 206 R CB -0.942 29.314 30.300 -0.072 0.000 0.846 206 R HN 0.439 nan 8.270 nan 0.000 0.431 207 N N 0.928 119.554 118.700 -0.123 0.000 2.120 207 N HA -0.129 4.611 4.740 -0.000 0.000 0.188 207 N C 1.744 177.195 175.510 -0.099 0.000 1.024 207 N CA 1.552 54.552 53.050 -0.083 0.000 0.852 207 N CB -0.496 37.968 38.487 -0.038 0.000 1.003 207 N HN 0.219 nan 8.380 nan 0.000 0.424 208 A N 1.606 124.356 122.820 -0.118 0.000 1.883 208 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 208 A C 2.104 179.603 177.584 -0.141 0.000 1.186 208 A CA 1.133 53.109 52.037 -0.101 0.000 0.624 208 A CB -0.554 18.401 19.000 -0.076 0.000 0.822 208 A HN 0.133 nan 8.150 nan 0.000 0.444 209 I N -0.064 120.354 120.570 -0.254 0.000 2.226 209 I HA -0.222 3.947 4.170 -0.000 0.000 0.245 209 I C 2.904 178.955 176.117 -0.110 0.000 1.100 209 I CA 1.410 62.587 61.300 -0.204 0.000 1.374 209 I CB -1.660 36.154 38.000 -0.311 0.000 1.057 209 I HN 0.371 nan 8.210 nan 0.000 0.413 210 A N 0.746 123.496 122.820 -0.117 0.000 1.930 210 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 210 A C 2.494 180.050 177.584 -0.046 0.000 1.175 210 A CA 1.136 53.131 52.037 -0.070 0.000 0.627 210 A CB -0.436 18.523 19.000 -0.068 0.000 0.815 210 A HN 0.314 nan 8.150 nan 0.000 0.443 211 R N -0.699 119.772 120.500 -0.049 0.000 2.061 211 R HA -0.030 4.310 4.340 -0.000 0.000 0.230 211 R C 1.902 178.187 176.300 -0.026 0.000 1.140 211 R CA 1.281 57.362 56.100 -0.031 0.000 0.940 211 R CB -0.552 29.731 30.300 -0.027 0.000 0.839 211 R HN 0.350 nan 8.270 nan 0.000 0.429 212 L N 1.080 122.283 121.223 -0.033 0.000 2.189 212 L HA -0.168 4.172 4.340 -0.000 0.000 0.214 212 L C 2.148 179.011 176.870 -0.011 0.000 1.097 212 L CA 1.607 56.431 54.840 -0.028 0.000 0.764 212 L CB -1.151 40.879 42.059 -0.048 0.000 0.900 212 L HN 0.186 nan 8.230 nan 0.000 0.436 213 S N -0.664 115.033 115.700 -0.005 0.000 2.423 213 S HA 0.020 4.490 4.470 -0.000 0.000 0.231 213 S C 1.051 175.659 174.600 0.013 0.000 1.014 213 S CA 0.110 58.319 58.200 0.016 0.000 0.965 213 S CB 0.011 63.220 63.200 0.016 0.000 0.785 213 S HN 0.148 nan 8.310 nan 0.000 0.495 214 I N 3.114 123.684 120.570 0.000 0.000 2.494 214 I HA 0.099 4.268 4.170 -0.000 0.000 0.289 214 I C -0.170 175.948 176.117 0.001 0.000 1.106 214 I CA 0.320 61.620 61.300 0.000 0.000 1.369 214 I CB -0.582 37.414 38.000 -0.006 0.000 1.410 214 I HN 0.164 nan 8.210 nan 0.000 0.523 215 L N 6.236 127.462 121.223 0.005 0.000 2.265 215 L HA 0.279 4.619 4.340 -0.000 0.000 0.289 215 L C 0.397 177.268 176.870 0.000 0.000 1.033 215 L CA -0.712 54.130 54.840 0.004 0.000 0.814 215 L CB 1.015 43.078 42.059 0.007 0.000 1.203 215 L HN 0.457 nan 8.230 nan 0.000 0.423 216 D N 2.851 123.249 120.400 -0.003 0.000 2.449 216 D HA -0.100 4.540 4.640 -0.000 0.000 0.236 216 D C 1.140 177.439 176.300 -0.003 0.000 1.149 216 D CA 0.202 54.200 54.000 -0.004 0.000 0.878 216 D CB 1.230 42.026 40.800 -0.005 0.000 1.198 216 D HN 0.548 nan 8.370 nan 0.000 0.446 217 E N 2.581 122.779 120.200 -0.003 0.000 2.114 217 E HA -0.294 4.056 4.350 -0.000 0.000 0.199 217 E C 0.893 177.492 176.600 -0.002 0.000 1.008 217 E CA 1.591 57.990 56.400 -0.002 0.000 0.810 217 E CB 0.074 29.773 29.700 -0.002 0.000 0.739 217 E HN 0.455 nan 8.360 nan 0.000 0.456 218 E N 0.548 120.747 120.200 -0.002 0.000 2.333 218 E HA -0.151 4.199 4.350 -0.000 0.000 0.200 218 E C -0.165 176.434 176.600 -0.002 0.000 1.010 218 E CA 1.066 57.465 56.400 -0.002 0.000 0.841 218 E CB -0.171 29.527 29.700 -0.003 0.000 0.757 218 E HN 0.285 nan 8.360 nan 0.000 0.508 219 N N 0.940 119.638 118.700 -0.002 0.000 2.518 219 N HA 0.225 4.965 4.740 -0.000 0.000 0.254 219 N C 0.143 175.652 175.510 -0.002 0.000 0.979 219 N CA -0.498 52.551 53.050 -0.002 0.000 0.930 219 N CB 0.456 38.942 38.487 -0.002 0.000 1.152 219 N HN 0.090 nan 8.380 nan 0.000 0.505 220 I N 0.000 120.569 120.570 -0.002 0.000 2.984 220 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 220 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 220 I CB 0.000 37.998 38.000 -0.004 0.000 1.214 220 I HN 0.000 nan 8.210 nan 0.000 0.494