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 3eyt_1_D DATA FIRST_RESID -2 DATA SEQUENCE SNAXKAPELQ IQQWFNSATD LTLADLRGKV IVIEAFQXLC PGCVXHGIPL DATA SEQUENCE AQKVRAAFPE DKVAVLGLHT VFEHHEAXTP ISLKAFLHEY RIKFPVGVDQ DATA SEQUENCE PGDGAXPRTX AAYQXRGTPS LLLIDKAGDL RAHHFGDVSE LLLGAEIATL DATA SEQUENCE LGEAA 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.596 174.600 -0.006 0.000 1.055 -2 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 -2 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 -1 N N 0.860 119.557 118.700 -0.004 0.000 2.139 -1 N HA -0.111 4.628 4.740 -0.002 0.000 0.199 -1 N C 0.517 176.023 175.510 -0.006 0.000 1.003 -1 N CA 2.431 55.478 53.050 -0.004 0.000 0.892 -1 N CB -0.823 37.663 38.487 -0.002 0.000 1.039 -1 N HN 1.044 nan 8.380 nan 0.000 0.461 3 A N 5.048 127.856 122.820 -0.020 0.000 2.522 3 A HA 0.339 4.658 4.320 -0.002 0.000 0.256 3 A C -2.263 175.286 177.584 -0.059 0.000 1.086 3 A CA -0.707 51.317 52.037 -0.022 0.000 0.763 3 A CB -0.486 18.590 19.000 0.127 0.000 1.024 3 A HN 0.417 nan 8.150 nan 0.000 0.502 4 P HA 0.121 nan 4.420 nan 0.000 0.269 4 P C -0.097 177.243 177.300 0.066 0.000 1.209 4 P CA -0.115 62.890 63.100 -0.158 0.000 0.776 4 P CB 0.442 31.930 31.700 -0.353 0.000 0.876 5 E N 1.125 121.366 120.200 0.068 0.000 2.442 5 E HA 0.028 4.377 4.350 -0.002 0.000 0.262 5 E C -0.031 176.669 176.600 0.167 0.000 1.004 5 E CA -0.155 56.314 56.400 0.114 0.000 0.928 5 E CB 0.205 29.952 29.700 0.078 0.000 0.937 5 E HN 0.348 nan 8.360 nan 0.000 0.446 6 L N 3.031 124.363 121.223 0.182 0.000 2.453 6 L HA -0.006 4.333 4.340 -0.002 0.000 0.272 6 L C 0.438 177.375 176.870 0.113 0.000 1.182 6 L CA 0.462 55.399 54.840 0.162 0.000 0.858 6 L CB 0.041 42.212 42.059 0.186 0.000 1.120 6 L HN 0.409 nan 8.230 nan 0.000 0.474 7 Q N 4.303 124.143 119.800 0.067 0.000 2.462 7 Q HA 0.474 4.813 4.340 -0.002 0.000 0.247 7 Q C -1.042 174.944 176.000 -0.024 0.000 1.044 7 Q CA -0.444 55.380 55.803 0.034 0.000 0.803 7 Q CB 1.826 30.583 28.738 0.032 0.000 1.190 7 Q HN 0.406 nan 8.270 nan 0.000 0.507 8 I N 2.128 122.671 120.570 -0.044 0.000 2.378 8 I HA 0.094 4.263 4.170 -0.002 0.000 0.291 8 I C 1.081 177.119 176.117 -0.132 0.000 0.992 8 I CA -0.129 61.060 61.300 -0.184 0.000 1.154 8 I CB 1.741 39.496 38.000 -0.408 0.000 1.315 8 I HN 0.701 nan 8.210 nan 0.000 0.448 9 Q N 4.734 124.453 119.800 -0.134 0.000 2.096 9 Q HA -0.005 4.334 4.340 -0.002 0.000 0.197 9 Q C 0.300 176.244 176.000 -0.094 0.000 0.964 9 Q CA 1.235 56.992 55.803 -0.076 0.000 0.838 9 Q CB 0.761 29.471 28.738 -0.047 0.000 0.906 9 Q HN 0.714 nan 8.270 nan 0.000 0.444 10 Q N -0.896 118.800 119.800 -0.175 0.000 2.386 10 Q HA 0.253 4.591 4.340 -0.002 0.000 0.274 10 Q C -2.172 173.656 176.000 -0.286 0.000 1.011 10 Q CA -0.578 55.112 55.803 -0.189 0.000 0.867 10 Q CB 1.157 29.772 28.738 -0.205 0.000 1.409 10 Q HN 0.206 nan 8.270 nan 0.000 0.395 11 W N 2.983 124.184 121.300 -0.165 0.000 2.520 11 W HA 0.573 5.233 4.660 -0.001 0.000 0.323 11 W C -0.785 175.581 176.519 -0.255 0.000 1.062 11 W CA -0.350 56.943 57.345 -0.087 0.000 1.215 11 W CB 1.053 30.504 29.460 -0.016 0.000 1.340 11 W HN 0.463 nan 8.180 nan 0.000 0.516 12 F N 2.888 123.046 119.950 0.346 0.000 2.470 12 F HA 0.270 4.796 4.527 -0.002 0.000 0.329 12 F C 0.608 176.560 175.800 0.253 0.000 1.072 12 F CA -0.922 57.219 58.000 0.235 0.000 0.989 12 F CB 1.242 40.339 39.000 0.162 0.000 1.193 12 F HN 0.359 nan 8.300 nan 0.000 0.481 13 N N 0.645 119.554 118.700 0.349 0.000 2.747 13 N HA -0.228 4.511 4.740 -0.002 0.000 0.249 13 N C -0.754 174.857 175.510 0.169 0.000 1.107 13 N CA 0.955 54.139 53.050 0.224 0.000 0.707 13 N CB -1.231 37.374 38.487 0.197 0.000 1.054 13 N HN 0.441 nan 8.380 nan 0.000 0.555 14 S N -1.893 113.887 115.700 0.134 0.000 2.614 14 S HA 0.715 5.184 4.470 -0.002 0.000 0.275 14 S C 0.776 175.373 174.600 -0.006 0.000 1.161 14 S CA 0.073 58.284 58.200 0.018 0.000 0.969 14 S CB 1.599 64.733 63.200 -0.109 0.000 1.059 14 S HN 0.307 nan 8.310 nan 0.000 0.482 15 A N 3.151 125.953 122.820 -0.031 0.000 2.015 15 A HA 0.216 4.535 4.320 -0.002 0.000 0.219 15 A C 1.251 178.805 177.584 -0.050 0.000 1.163 15 A CA 1.697 53.718 52.037 -0.026 0.000 0.646 15 A CB -0.725 18.262 19.000 -0.022 0.000 0.806 15 A HN 1.114 nan 8.150 nan 0.000 0.448 16 T N -3.092 111.397 114.554 -0.109 0.000 2.930 16 T HA 0.507 4.856 4.350 -0.002 0.000 0.290 16 T C -1.208 173.357 174.700 -0.225 0.000 1.052 16 T CA -0.837 61.188 62.100 -0.125 0.000 1.017 16 T CB 1.461 70.251 68.868 -0.129 0.000 1.137 16 T HN 0.009 nan 8.240 nan 0.000 0.511 17 D N 2.151 122.472 120.400 -0.132 0.000 2.435 17 D HA 0.255 4.894 4.640 -0.002 0.000 0.230 17 D C 0.309 176.462 176.300 -0.245 0.000 1.215 17 D CA -0.042 53.887 54.000 -0.118 0.000 0.947 17 D CB 0.087 40.986 40.800 0.166 0.000 1.048 17 D HN 0.454 nan 8.370 nan 0.000 0.512 18 L N 1.895 122.666 121.223 -0.753 0.000 2.514 18 L HA 0.038 4.377 4.340 -0.002 0.000 0.280 18 L C 1.267 178.096 176.870 -0.068 0.000 1.223 18 L CA 0.534 55.063 54.840 -0.520 0.000 0.864 18 L CB 0.305 41.789 42.059 -0.959 0.000 1.118 18 L HN 0.350 nan 8.230 nan 0.000 0.494 19 T N -0.499 114.049 114.554 -0.009 0.000 2.916 19 T HA 0.421 4.770 4.350 -0.002 0.000 0.292 19 T C 1.073 175.814 174.700 0.067 0.000 1.055 19 T CA -0.996 61.159 62.100 0.092 0.000 1.009 19 T CB 1.286 70.197 68.868 0.072 0.000 1.118 19 T HN 0.419 nan 8.240 nan 0.000 0.497 20 L N 1.039 122.321 121.223 0.099 0.000 2.079 20 L HA -0.068 4.271 4.340 -0.002 0.000 0.210 20 L C 3.182 180.078 176.870 0.044 0.000 1.081 20 L CA 1.787 56.672 54.840 0.075 0.000 0.752 20 L CB -1.034 41.082 42.059 0.095 0.000 0.896 20 L HN 0.950 nan 8.230 nan 0.000 0.433 21 A N -0.006 122.838 122.820 0.041 0.000 1.902 21 A HA -0.241 4.078 4.320 -0.002 0.000 0.217 21 A C 1.898 179.488 177.584 0.010 0.000 1.181 21 A CA 1.973 54.025 52.037 0.024 0.000 0.623 21 A CB -0.542 18.473 19.000 0.024 0.000 0.818 21 A HN 0.360 nan 8.150 nan 0.000 0.443 22 D N -0.115 120.287 120.400 0.003 0.000 2.190 22 D HA -0.125 4.514 4.640 -0.002 0.000 0.200 22 D C 1.383 177.673 176.300 -0.017 0.000 0.992 22 D CA 1.104 55.094 54.000 -0.017 0.000 0.854 22 D CB -0.200 40.574 40.800 -0.044 0.000 0.936 22 D HN 0.495 nan 8.370 nan 0.000 0.462 23 L N -0.146 121.072 121.223 -0.009 0.000 2.700 23 L HA 0.186 4.525 4.340 -0.002 0.000 0.234 23 L C 0.685 177.555 176.870 -0.001 0.000 1.156 23 L CA -0.631 54.205 54.840 -0.008 0.000 0.946 23 L CB 0.244 42.299 42.059 -0.006 0.000 1.216 23 L HN -0.227 nan 8.230 nan 0.000 0.493 24 R N 1.221 121.723 120.500 0.003 0.000 2.583 24 R HA 0.194 4.533 4.340 -0.002 0.000 0.274 24 R C 1.211 177.511 176.300 -0.000 0.000 0.998 24 R CA 1.240 57.343 56.100 0.004 0.000 1.081 24 R CB 0.054 30.357 30.300 0.005 0.000 0.940 24 R HN 0.344 nan 8.270 nan 0.000 0.413 25 G N 2.429 111.229 108.800 -0.001 0.000 2.195 25 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.246 25 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.246 25 G C -0.300 174.597 174.900 -0.005 0.000 0.984 25 G CA 0.400 45.499 45.100 -0.002 0.000 0.633 25 G HN 0.540 nan 8.290 nan 0.000 0.525 26 K N 0.154 120.550 120.400 -0.008 0.000 2.208 26 K HA 0.656 4.975 4.320 -0.002 0.000 0.247 26 K C 0.150 176.736 176.600 -0.023 0.000 0.953 26 K CA -0.905 55.373 56.287 -0.014 0.000 0.837 26 K CB 2.804 35.296 32.500 -0.013 0.000 1.131 26 K HN 0.017 nan 8.250 nan 0.000 0.431 27 V N 3.453 123.342 119.914 -0.042 0.000 2.614 27 V HA 0.182 4.301 4.120 -0.002 0.000 0.291 27 V C 0.169 176.227 176.094 -0.059 0.000 1.049 27 V CA -0.123 62.141 62.300 -0.060 0.000 1.038 27 V CB 0.356 32.114 31.823 -0.107 0.000 0.980 27 V HN 0.542 nan 8.190 nan 0.000 0.481 28 I N 4.713 125.256 120.570 -0.045 0.000 2.406 28 I HA 0.459 4.628 4.170 -0.002 0.000 0.290 28 I C -0.600 175.488 176.117 -0.049 0.000 0.999 28 I CA -0.697 60.582 61.300 -0.036 0.000 1.124 28 I CB 1.967 39.965 38.000 -0.004 0.000 1.289 28 I HN 0.247 nan 8.210 nan 0.000 0.441 29 V N 7.329 127.203 119.914 -0.067 0.000 2.384 29 V HA 0.479 4.598 4.120 -0.002 0.000 0.287 29 V C -0.059 175.992 176.094 -0.072 0.000 1.020 29 V CA -0.413 61.843 62.300 -0.074 0.000 0.850 29 V CB 1.746 33.508 31.823 -0.102 0.000 0.987 29 V HN 0.483 nan 8.190 nan 0.000 0.436 30 I N 3.824 124.361 120.570 -0.055 0.000 2.389 30 I HA 0.439 4.608 4.170 -0.002 0.000 0.288 30 I C -0.352 175.756 176.117 -0.015 0.000 0.999 30 I CA -0.609 60.667 61.300 -0.040 0.000 1.129 30 I CB 2.059 40.011 38.000 -0.080 0.000 1.288 30 I HN 0.585 nan 8.210 nan 0.000 0.444 31 E N 6.043 126.266 120.200 0.039 0.000 2.055 31 E HA 0.547 4.896 4.350 -0.002 0.000 0.274 31 E C -0.760 176.002 176.600 0.270 0.000 0.949 31 E CA -0.461 56.015 56.400 0.126 0.000 0.775 31 E CB 1.236 30.998 29.700 0.103 0.000 1.097 31 E HN 0.637 nan 8.360 nan 0.000 0.404 32 A N 5.240 128.180 122.820 0.200 0.000 2.289 32 A HA 0.621 4.940 4.320 -0.002 0.000 0.298 32 A C -0.835 176.941 177.584 0.320 0.000 1.208 32 A CA -0.491 51.659 52.037 0.189 0.000 0.845 32 A CB -0.355 18.667 19.000 0.037 0.000 1.125 32 A HN 0.649 nan 8.150 nan 0.000 0.517 33 F N 0.108 120.134 119.950 0.127 0.000 2.662 33 F HA 0.745 5.271 4.527 -0.001 0.000 0.312 33 F C -0.659 175.220 175.800 0.132 0.000 1.113 33 F CA -0.917 57.169 58.000 0.143 0.000 0.951 33 F CB 1.077 40.168 39.000 0.151 0.000 1.344 33 F HN 0.527 nan 8.300 nan 0.000 0.462 37 C N 2.331 121.624 119.300 -0.012 0.000 2.349 37 C HA 0.354 4.813 4.460 -0.002 0.000 0.348 37 C C -0.505 174.517 174.990 0.054 0.000 1.223 37 C CA -1.120 57.920 59.018 0.037 0.000 1.746 37 C CB 0.612 28.402 27.740 0.083 0.000 2.360 37 C HN 0.121 nan 8.230 nan 0.000 0.533 38 P HA -0.030 nan 4.420 nan 0.000 0.215 38 P C 1.591 178.913 177.300 0.036 0.000 1.153 38 P CA 1.996 65.117 63.100 0.036 0.000 0.853 38 P CB 0.038 31.760 31.700 0.037 0.000 0.788 39 G N -1.184 107.667 108.800 0.087 0.000 2.408 39 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.217 39 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.217 39 G C 1.573 176.554 174.900 0.135 0.000 1.150 39 G CA 0.699 45.888 45.100 0.150 0.000 0.776 39 G HN 0.241 nan 8.290 nan 0.000 0.542 40 C N -0.116 119.266 119.300 0.136 0.000 2.432 40 C HA 0.111 4.570 4.460 -0.002 0.000 0.277 40 C C 2.042 177.069 174.990 0.063 0.000 1.249 40 C CA -0.366 58.742 59.018 0.149 0.000 1.725 40 C CB -0.879 27.004 27.740 0.239 0.000 2.028 40 C HN 0.199 nan 8.230 nan 0.000 0.477 44 G N 1.767 110.668 108.800 0.168 0.000 2.414 44 G HA2 -0.115 3.844 3.960 -0.002 0.000 0.215 44 G HA3 -0.115 3.844 3.960 -0.002 0.000 0.215 44 G C 1.651 176.600 174.900 0.081 0.000 1.188 44 G CA 1.324 46.501 45.100 0.128 0.000 0.783 44 G HN 0.226 nan 8.290 nan 0.000 0.537 45 I N 1.500 122.088 120.570 0.031 0.000 2.252 45 I HA -0.062 4.107 4.170 -0.002 0.000 0.245 45 I C -0.249 175.908 176.117 0.066 0.000 1.102 45 I CA 0.820 62.123 61.300 0.006 0.000 1.385 45 I CB -0.598 37.320 38.000 -0.135 0.000 1.064 45 I HN 0.146 nan 8.210 nan 0.000 0.414 46 P HA -0.194 nan 4.420 nan 0.000 0.216 46 P C 1.833 179.177 177.300 0.075 0.000 1.150 46 P CA 1.149 64.285 63.100 0.061 0.000 0.837 46 P CB 0.053 31.782 31.700 0.048 0.000 0.786 47 L N -0.226 121.042 121.223 0.076 0.000 2.017 47 L HA -0.120 4.219 4.340 -0.002 0.000 0.208 47 L C 2.218 179.119 176.870 0.052 0.000 1.073 47 L CA 2.144 57.022 54.840 0.064 0.000 0.745 47 L CB -1.547 40.548 42.059 0.060 0.000 0.894 47 L HN -0.119 nan 8.230 nan 0.000 0.432 48 A N -1.006 121.840 122.820 0.043 0.000 1.908 48 A HA -0.296 4.023 4.320 -0.002 0.000 0.218 48 A C 2.184 179.772 177.584 0.007 0.000 1.181 48 A CA 2.067 54.079 52.037 -0.042 0.000 0.627 48 A CB -0.670 18.259 19.000 -0.118 0.000 0.818 48 A HN 0.697 nan 8.150 nan 0.000 0.445 49 Q N -0.524 119.375 119.800 0.165 0.000 2.084 49 Q HA -0.170 4.169 4.340 -0.002 0.000 0.202 49 Q C 2.118 178.183 176.000 0.108 0.000 0.978 49 Q CA 1.609 57.532 55.803 0.200 0.000 0.844 49 Q CB -0.204 28.642 28.738 0.180 0.000 0.898 49 Q HN 0.648 nan 8.270 nan 0.000 0.426 50 K N 0.136 120.584 120.400 0.080 0.000 2.032 50 K HA -0.144 4.175 4.320 -0.002 0.000 0.209 50 K C 2.130 178.778 176.600 0.080 0.000 1.048 50 K CA 1.454 57.778 56.287 0.061 0.000 0.927 50 K CB -0.155 32.377 32.500 0.053 0.000 0.712 50 K HN 0.028 nan 8.250 nan 0.000 0.441 51 V N 1.338 121.316 119.914 0.106 0.000 2.287 51 V HA -0.277 3.842 4.120 -0.002 0.000 0.248 51 V C 2.358 178.572 176.094 0.200 0.000 1.053 51 V CA 2.036 64.455 62.300 0.198 0.000 1.027 51 V CB -0.516 31.370 31.823 0.105 0.000 0.646 51 V HN 0.287 nan 8.190 nan 0.000 0.447 52 R N 1.107 121.663 120.500 0.093 0.000 2.105 52 R HA -0.107 4.232 4.340 -0.002 0.000 0.239 52 R C 2.055 178.415 176.300 0.099 0.000 1.135 52 R CA 1.956 58.112 56.100 0.094 0.000 0.967 52 R CB -0.841 29.523 30.300 0.106 0.000 0.861 52 R HN 0.463 nan 8.270 nan 0.000 0.442 53 A N -0.227 122.637 122.820 0.073 0.000 1.968 53 A HA 0.149 4.468 4.320 -0.002 0.000 0.217 53 A C 2.249 179.813 177.584 -0.033 0.000 1.169 53 A CA 1.276 53.328 52.037 0.027 0.000 0.638 53 A CB -0.672 18.339 19.000 0.018 0.000 0.812 53 A HN 0.461 nan 8.150 nan 0.000 0.446 54 A N -1.576 121.199 122.820 -0.076 0.000 2.067 54 A HA 0.426 4.745 4.320 -0.002 0.000 0.217 54 A C 0.324 177.571 177.584 -0.562 0.000 1.156 54 A CA 0.364 52.199 52.037 -0.337 0.000 0.683 54 A CB -0.179 18.542 19.000 -0.465 0.000 0.808 54 A HN 0.348 nan 8.150 nan 0.000 0.455 55 F N -0.006 119.945 119.950 0.001 0.000 2.532 55 F HA 0.476 5.002 4.527 -0.002 0.000 0.321 55 F C -2.301 173.500 175.800 0.002 0.000 1.089 55 F CA -2.910 55.090 58.000 0.000 0.000 0.926 55 F CB 1.588 40.586 39.000 -0.004 0.000 1.168 55 F HN -0.114 nan 8.300 nan 0.000 0.459 56 P HA 0.063 nan 4.420 nan 0.000 0.272 56 P C 0.304 177.660 177.300 0.093 0.000 1.223 56 P CA -0.051 63.108 63.100 0.098 0.000 0.784 56 P CB 1.071 32.817 31.700 0.076 0.000 0.923 57 E N 1.167 121.406 120.200 0.065 0.000 2.160 57 E HA -0.173 4.176 4.350 -0.002 0.000 0.195 57 E C 0.868 177.490 176.600 0.037 0.000 0.991 57 E CA 1.415 57.846 56.400 0.051 0.000 0.810 57 E CB -0.163 29.562 29.700 0.042 0.000 0.742 57 E HN 0.503 nan 8.360 nan 0.000 0.466 58 D N -0.008 120.414 120.400 0.036 0.000 2.347 58 D HA -0.025 4.614 4.640 -0.002 0.000 0.215 58 D C 1.471 177.786 176.300 0.025 0.000 0.976 58 D CA 0.647 54.662 54.000 0.026 0.000 0.884 58 D CB 0.159 40.973 40.800 0.023 0.000 0.915 58 D HN 0.176 nan 8.370 nan 0.000 0.526 59 K N -0.317 120.106 120.400 0.039 0.000 2.350 59 K HA 0.168 4.487 4.320 -0.002 0.000 0.196 59 K C 0.097 176.698 176.600 0.003 0.000 1.084 59 K CA 0.254 56.559 56.287 0.030 0.000 0.967 59 K CB 1.821 34.355 32.500 0.057 0.000 0.950 59 K HN -0.154 nan 8.250 nan 0.000 0.512 60 V N 1.616 121.537 119.914 0.012 0.000 2.525 60 V HA 0.426 4.545 4.120 -0.002 0.000 0.299 60 V C -0.950 175.136 176.094 -0.014 0.000 1.034 60 V CA -1.164 61.116 62.300 -0.033 0.000 0.863 60 V CB 1.427 33.206 31.823 -0.073 0.000 0.999 60 V HN 0.161 nan 8.190 nan 0.000 0.423 61 A N 4.816 127.618 122.820 -0.029 0.000 2.331 61 A HA 0.803 5.122 4.320 -0.002 0.000 0.283 61 A C -0.507 177.045 177.584 -0.054 0.000 1.142 61 A CA -0.375 51.648 52.037 -0.024 0.000 0.812 61 A CB 0.974 19.964 19.000 -0.016 0.000 1.074 61 A HN 0.738 nan 8.150 nan 0.000 0.497 62 V N 4.097 123.967 119.914 -0.075 0.000 2.444 62 V HA 0.465 4.584 4.120 -0.002 0.000 0.294 62 V C -0.329 175.648 176.094 -0.196 0.000 1.022 62 V CA -0.198 61.977 62.300 -0.209 0.000 0.850 62 V CB 1.013 32.615 31.823 -0.367 0.000 0.992 62 V HN 0.767 nan 8.190 nan 0.000 0.426 63 L N 3.727 124.877 121.223 -0.122 0.000 2.370 63 L HA 0.860 5.199 4.340 -0.002 0.000 0.266 63 L C 0.565 177.535 176.870 0.166 0.000 1.002 63 L CA -0.621 54.305 54.840 0.144 0.000 0.818 63 L CB 2.188 44.406 42.059 0.265 0.000 1.325 63 L HN 0.716 nan 8.230 nan 0.000 0.418 64 G N 1.465 110.576 108.800 0.519 0.000 2.389 64 G HA2 0.620 4.579 3.960 -0.002 0.000 0.328 64 G HA3 0.620 4.579 3.960 -0.002 0.000 0.328 64 G C -1.566 173.603 174.900 0.448 0.000 1.133 64 G CA -0.352 45.120 45.100 0.621 0.000 0.891 64 G HN 0.376 nan 8.290 nan 0.000 0.485 65 L N 1.508 122.953 121.223 0.371 0.000 2.406 65 L HA 0.370 4.709 4.340 -0.002 0.000 0.270 65 L C -0.290 176.550 176.870 -0.050 0.000 0.982 65 L CA -0.738 54.160 54.840 0.097 0.000 0.843 65 L CB 1.372 43.426 42.059 -0.007 0.000 1.225 65 L HN 0.710 nan 8.230 nan 0.000 0.412 66 H N 3.991 122.862 119.070 -0.331 0.000 3.004 66 H HA 0.253 4.809 4.556 -0.001 0.000 0.267 66 H C -0.612 174.500 175.328 -0.360 0.000 1.165 66 H CA 0.095 55.742 56.048 -0.667 0.000 1.450 66 H CB 0.539 29.965 29.762 -0.559 0.000 1.488 66 H HN 0.719 nan 8.280 nan 0.000 0.478 67 T N 2.604 116.906 114.554 -0.420 0.000 3.145 67 T HA 0.239 4.588 4.350 -0.002 0.000 0.348 67 T C 0.144 174.707 174.700 -0.229 0.000 1.299 67 T CA -0.841 61.127 62.100 -0.221 0.000 1.037 67 T CB 0.170 68.989 68.868 -0.081 0.000 1.122 67 T HN 0.161 nan 8.240 nan 0.000 0.600 68 V N 5.834 125.550 119.914 -0.330 0.000 2.372 68 V HA 0.304 4.423 4.120 -0.002 0.000 0.261 68 V C 0.492 176.467 176.094 -0.199 0.000 1.055 68 V CA -0.530 61.537 62.300 -0.387 0.000 0.930 68 V CB -0.810 30.761 31.823 -0.420 0.000 1.031 68 V HN 0.964 nan 8.190 nan 0.000 0.479 69 F N 2.297 122.033 119.950 -0.357 0.000 2.706 69 F HA 0.556 5.082 4.527 -0.003 0.000 0.313 69 F C 0.466 176.005 175.800 -0.434 0.000 1.096 69 F CA -0.573 57.271 58.000 -0.260 0.000 1.219 69 F CB 0.328 39.254 39.000 -0.123 0.000 1.051 69 F HN 0.492 nan 8.300 nan 0.000 0.568 70 E N -1.311 118.229 120.200 -1.099 0.000 2.445 70 E HA 0.249 4.598 4.350 -0.002 0.000 0.279 70 E C -0.767 175.372 176.600 -0.768 0.000 1.018 70 E CA -1.058 54.793 56.400 -0.915 0.000 0.816 70 E CB 0.450 29.636 29.700 -0.856 0.000 1.356 70 E HN 0.138 nan 8.360 nan 0.000 0.462 71 H N 0.244 119.117 119.070 -0.328 0.000 2.655 71 H HA -0.155 4.400 4.556 -0.001 0.000 0.313 71 H C 0.411 175.633 175.328 -0.176 0.000 1.141 71 H CA 1.261 57.199 56.048 -0.183 0.000 1.138 71 H CB -2.013 27.635 29.762 -0.190 0.000 1.446 71 H HN 0.654 nan 8.280 nan 0.000 0.415 72 H N 0.473 119.515 119.070 -0.046 0.000 2.319 72 H HA -0.108 4.446 4.556 -0.002 0.000 0.297 72 H C 1.999 177.314 175.328 -0.021 0.000 1.097 72 H CA 1.735 57.751 56.048 -0.054 0.000 1.285 72 H CB 0.117 29.847 29.762 -0.054 0.000 1.368 72 H HN 0.560 nan 8.280 nan 0.000 0.495 73 E N 0.320 120.600 120.200 0.132 0.000 2.333 73 E HA 0.023 4.372 4.350 -0.002 0.000 0.198 73 E C 0.874 177.502 176.600 0.047 0.000 1.007 73 E CA 0.320 56.765 56.400 0.074 0.000 0.845 73 E CB 0.151 29.887 29.700 0.060 0.000 0.766 73 E HN 0.457 nan 8.360 nan 0.000 0.507 77 P HA 0.118 nan 4.420 nan 0.000 0.219 77 P C 1.655 179.042 177.300 0.146 0.000 1.146 77 P CA 0.744 63.965 63.100 0.202 0.000 0.808 77 P CB -0.204 31.687 31.700 0.319 0.000 0.779 78 I N -1.019 119.617 120.570 0.110 0.000 2.118 78 I HA -0.295 3.874 4.170 -0.002 0.000 0.241 78 I C 2.119 178.254 176.117 0.031 0.000 1.070 78 I CA 1.727 63.072 61.300 0.077 0.000 1.327 78 I CB -0.757 37.279 38.000 0.060 0.000 1.034 78 I HN -0.050 nan 8.210 nan 0.000 0.405 79 S N 0.430 116.141 115.700 0.018 0.000 2.395 79 S HA -0.073 4.396 4.470 -0.002 0.000 0.225 79 S C 1.857 176.439 174.600 -0.030 0.000 1.027 79 S CA 0.715 58.918 58.200 0.006 0.000 0.965 79 S CB -0.285 62.919 63.200 0.007 0.000 0.812 79 S HN 0.274 nan 8.310 nan 0.000 0.482 80 L N 2.491 123.642 121.223 -0.120 0.000 2.046 80 L HA -0.027 4.312 4.340 -0.002 0.000 0.208 80 L C 2.182 178.851 176.870 -0.335 0.000 1.077 80 L CA 1.814 56.491 54.840 -0.271 0.000 0.747 80 L CB -0.563 41.238 42.059 -0.431 0.000 0.896 80 L HN 0.155 nan 8.230 nan 0.000 0.432 81 K N -0.698 119.439 120.400 -0.439 0.000 2.044 81 K HA -0.249 4.069 4.320 -0.002 0.000 0.210 81 K C 1.950 178.480 176.600 -0.117 0.000 1.049 81 K CA 1.784 57.828 56.287 -0.405 0.000 0.927 81 K CB -0.307 32.148 32.500 -0.076 0.000 0.713 81 K HN 0.460 nan 8.250 nan 0.000 0.443 82 A N 0.520 123.326 122.820 -0.023 0.000 1.898 82 A HA -0.130 4.189 4.320 -0.002 0.000 0.216 82 A C 2.008 179.668 177.584 0.127 0.000 1.181 82 A CA 1.278 53.343 52.037 0.047 0.000 0.620 82 A CB -0.805 18.223 19.000 0.046 0.000 0.819 82 A HN 0.543 nan 8.150 nan 0.000 0.442 83 F N 0.902 120.843 119.950 -0.016 0.000 2.095 83 F HA -0.202 4.325 4.527 -0.001 0.000 0.298 83 F C 1.886 177.724 175.800 0.063 0.000 1.104 83 F CA 1.951 59.982 58.000 0.053 0.000 1.232 83 F CB -0.284 38.691 39.000 -0.043 0.000 0.987 83 F HN 0.149 nan 8.300 nan 0.000 0.475 84 L N -0.500 120.742 121.223 0.031 0.000 2.046 84 L HA -0.276 4.063 4.340 -0.002 0.000 0.208 84 L C 2.733 179.538 176.870 -0.108 0.000 1.077 84 L CA 1.720 56.491 54.840 -0.114 0.000 0.747 84 L CB -1.227 40.770 42.059 -0.103 0.000 0.896 84 L HN 0.349 nan 8.230 nan 0.000 0.432 85 H N 0.559 119.563 119.070 -0.111 0.000 2.293 85 H HA -0.147 4.408 4.556 -0.002 0.000 0.300 85 H C 2.079 177.331 175.328 -0.126 0.000 1.082 85 H CA 1.666 57.659 56.048 -0.092 0.000 1.308 85 H CB 0.283 30.013 29.762 -0.054 0.000 1.375 85 H HN 0.305 nan 8.280 nan 0.000 0.495 86 E N 0.287 120.472 120.200 -0.024 0.000 2.085 86 E HA -0.197 4.152 4.350 -0.002 0.000 0.194 86 E C 1.857 178.227 176.600 -0.384 0.000 0.994 86 E CA 1.039 57.336 56.400 -0.171 0.000 0.801 86 E CB -0.407 29.216 29.700 -0.128 0.000 0.743 86 E HN 0.602 nan 8.360 nan 0.000 0.453 87 Y N 0.231 120.268 120.300 -0.438 0.000 2.490 87 Y HA 0.131 4.680 4.550 -0.001 0.000 0.281 87 Y C 0.320 176.001 175.900 -0.366 0.000 1.174 87 Y CA 0.066 57.890 58.100 -0.460 0.000 1.295 87 Y CB 0.009 38.027 38.460 -0.737 0.000 1.062 87 Y HN -0.069 nan 8.280 nan 0.000 0.522 88 R N 0.295 120.646 120.500 -0.248 0.000 3.322 88 R HA -0.213 4.126 4.340 -0.002 0.000 0.253 88 R C -0.912 175.264 176.300 -0.208 0.000 0.987 88 R CA 0.437 56.399 56.100 -0.230 0.000 0.666 88 R CB -2.591 27.584 30.300 -0.207 0.000 1.072 88 R HN 0.306 nan 8.270 nan 0.000 0.447 89 I N 1.113 121.524 120.570 -0.265 0.000 2.325 89 I HA 0.073 4.242 4.170 -0.002 0.000 0.291 89 I C 1.326 177.232 176.117 -0.351 0.000 1.019 89 I CA -0.075 60.984 61.300 -0.403 0.000 1.302 89 I CB 1.097 38.772 38.000 -0.542 0.000 1.401 89 I HN 0.064 nan 8.210 nan 0.000 0.485 90 K N 5.771 125.983 120.400 -0.313 0.000 2.373 90 K HA 0.182 4.501 4.320 -0.002 0.000 0.200 90 K C 0.049 176.635 176.600 -0.023 0.000 1.054 90 K CA 0.071 56.286 56.287 -0.120 0.000 1.065 90 K CB 0.204 32.684 32.500 -0.035 0.000 0.886 90 K HN 0.493 nan 8.250 nan 0.000 0.546 91 F N 2.066 122.060 119.950 0.074 0.000 2.406 91 F HA 0.462 4.987 4.527 -0.002 0.000 0.327 91 F C -2.423 173.475 175.800 0.165 0.000 1.153 91 F CA -3.649 54.410 58.000 0.098 0.000 1.218 91 F CB -0.904 38.147 39.000 0.084 0.000 1.215 91 F HN -0.266 nan 8.300 nan 0.000 0.570 92 P HA 0.146 nan 4.420 nan 0.000 0.264 92 P C -0.957 176.778 177.300 0.726 0.000 1.193 92 P CA 0.048 63.441 63.100 0.488 0.000 0.763 92 P CB 0.913 32.777 31.700 0.273 0.000 0.810 93 V N 3.862 124.198 119.914 0.702 0.000 2.531 93 V HA 0.644 4.763 4.120 -0.002 0.000 0.301 93 V C 0.530 176.830 176.094 0.343 0.000 1.034 93 V CA -0.482 62.161 62.300 0.572 0.000 0.865 93 V CB 2.077 34.171 31.823 0.452 0.000 0.995 93 V HN 0.670 nan 8.190 nan 0.000 0.424 94 G N 3.082 111.788 108.800 -0.157 0.000 2.372 94 G HA2 0.567 4.526 3.960 -0.002 0.000 0.323 94 G HA3 0.567 4.526 3.960 -0.002 0.000 0.323 94 G C -0.709 174.011 174.900 -0.300 0.000 1.152 94 G CA -0.530 44.093 45.100 -0.795 0.000 0.906 94 G HN 0.548 nan 8.290 nan 0.000 0.460 95 V N 2.829 122.630 119.914 -0.189 0.000 2.479 95 V HA 0.035 4.154 4.120 -0.002 0.000 0.281 95 V C 0.399 176.403 176.094 -0.150 0.000 1.031 95 V CA -0.538 61.725 62.300 -0.060 0.000 1.038 95 V CB 1.078 32.932 31.823 0.053 0.000 0.981 95 V HN 0.728 nan 8.190 nan 0.000 0.478 96 D N 4.053 124.378 120.400 -0.124 0.000 2.417 96 D HA 0.033 4.672 4.640 -0.002 0.000 0.250 96 D C 0.345 176.603 176.300 -0.069 0.000 1.166 96 D CA -0.077 53.857 54.000 -0.110 0.000 0.881 96 D CB 0.828 41.568 40.800 -0.100 0.000 1.164 96 D HN 0.610 nan 8.370 nan 0.000 0.467 97 Q N 4.552 124.318 119.800 -0.058 0.000 2.339 97 Q HA 0.076 4.415 4.340 -0.002 0.000 0.308 97 Q C -2.289 173.703 176.000 -0.013 0.000 1.097 97 Q CA -0.517 55.268 55.803 -0.030 0.000 1.007 97 Q CB 0.452 29.178 28.738 -0.020 0.000 1.051 97 Q HN 0.255 nan 8.270 nan 0.000 0.381 98 P HA 0.018 nan 4.420 nan 0.000 0.265 98 P C -0.274 177.025 177.300 -0.002 0.000 1.187 98 P CA 0.361 63.465 63.100 0.007 0.000 0.766 98 P CB 0.790 32.493 31.700 0.004 0.000 0.820 99 G N 1.475 110.277 108.800 0.003 0.000 2.583 99 G HA2 0.103 4.062 3.960 -0.002 0.000 0.280 99 G HA3 0.103 4.062 3.960 -0.002 0.000 0.280 99 G C 0.439 175.326 174.900 -0.022 0.000 1.376 99 G CA -0.327 44.770 45.100 -0.005 0.000 1.043 99 G HN 0.312 nan 8.290 nan 0.000 0.538 100 D N -0.357 120.030 120.400 -0.022 0.000 2.103 100 D HA 0.025 4.664 4.640 -0.002 0.000 0.199 100 D C 1.784 178.057 176.300 -0.043 0.000 0.978 100 D CA 1.319 55.300 54.000 -0.031 0.000 0.829 100 D CB -0.138 40.649 40.800 -0.023 0.000 0.981 100 D HN 0.360 nan 8.370 nan 0.000 0.464 101 G N 0.097 108.879 108.800 -0.030 0.000 2.773 101 G HA2 0.510 4.469 3.960 -0.002 0.000 0.186 101 G HA3 0.510 4.469 3.960 -0.002 0.000 0.186 101 G C -0.011 174.877 174.900 -0.020 0.000 1.411 101 G CA 0.241 45.323 45.100 -0.030 0.000 1.054 101 G HN 0.289 nan 8.290 nan 0.000 0.579 105 R N -0.634 119.870 120.500 0.007 0.000 2.090 105 R HA 0.105 4.444 4.340 -0.002 0.000 0.228 105 R C 0.780 177.104 176.300 0.041 0.000 1.110 105 R CA 1.241 57.351 56.100 0.016 0.000 0.973 105 R CB -0.461 29.847 30.300 0.013 0.000 0.869 105 R HN 0.556 nan 8.270 nan 0.000 0.440 109 A N -0.907 121.951 122.820 0.064 0.000 2.015 109 A HA 0.116 4.435 4.320 -0.002 0.000 0.219 109 A C 1.604 179.158 177.584 -0.051 0.000 1.163 109 A CA 1.809 53.854 52.037 0.014 0.000 0.646 109 A CB -0.635 18.384 19.000 0.030 0.000 0.806 109 A HN 0.691 nan 8.150 nan 0.000 0.448 110 Y N -0.404 119.893 120.300 -0.007 0.000 2.457 110 Y HA 0.138 4.687 4.550 -0.002 0.000 0.263 110 Y C 0.609 176.559 175.900 0.083 0.000 1.164 110 Y CA -0.093 58.025 58.100 0.030 0.000 1.274 110 Y CB 0.149 38.599 38.460 -0.018 0.000 1.097 110 Y HN 0.268 nan 8.280 nan 0.000 0.523 114 G N 0.587 108.924 108.800 -0.772 0.000 2.350 114 G HA2 0.146 4.105 3.960 -0.002 0.000 0.276 114 G HA3 0.146 4.105 3.960 -0.002 0.000 0.276 114 G C -1.341 173.599 174.900 0.067 0.000 1.313 114 G CA -0.142 44.697 45.100 -0.434 0.000 0.903 114 G HN 0.084 nan 8.290 nan 0.000 0.490 115 T N -0.527 114.298 114.554 0.451 0.000 2.900 115 T HA 0.822 5.171 4.350 -0.002 0.000 0.295 115 T C -3.072 171.893 174.700 0.442 0.000 1.044 115 T CA -1.435 60.924 62.100 0.432 0.000 0.995 115 T CB 2.728 71.807 68.868 0.352 0.000 1.072 115 T HN 0.610 nan 8.240 nan 0.000 0.473 116 P HA 0.469 nan 4.420 nan 0.000 0.279 116 P C -0.797 176.723 177.300 0.367 0.000 1.239 116 P CA -0.369 62.917 63.100 0.309 0.000 0.789 116 P CB 1.045 32.883 31.700 0.230 0.000 0.933 117 S N 1.572 117.458 115.700 0.310 0.000 2.536 117 S HA 0.602 5.071 4.470 -0.002 0.000 0.298 117 S C -0.636 174.070 174.600 0.176 0.000 1.083 117 S CA -0.650 57.728 58.200 0.297 0.000 0.995 117 S CB 1.107 64.453 63.200 0.243 0.000 1.058 117 S HN 0.470 nan 8.310 nan 0.000 0.488 118 L N 3.985 125.317 121.223 0.181 0.000 2.376 118 L HA 0.599 4.938 4.340 -0.002 0.000 0.275 118 L C -1.707 175.196 176.870 0.056 0.000 0.987 118 L CA -0.688 54.224 54.840 0.119 0.000 0.828 118 L CB 0.746 42.907 42.059 0.168 0.000 1.249 118 L HN 0.430 nan 8.230 nan 0.000 0.409 119 L N 6.096 127.288 121.223 -0.053 0.000 2.317 119 L HA 0.519 4.858 4.340 -0.002 0.000 0.281 119 L C -0.482 176.368 176.870 -0.034 0.000 1.024 119 L CA -0.488 54.289 54.840 -0.105 0.000 0.810 119 L CB 1.636 43.562 42.059 -0.222 0.000 1.240 119 L HN 0.632 nan 8.230 nan 0.000 0.427 120 L N 4.449 125.665 121.223 -0.012 0.000 2.325 120 L HA 0.569 4.908 4.340 -0.002 0.000 0.281 120 L C -0.513 176.359 176.870 0.004 0.000 1.004 120 L CA -0.364 54.474 54.840 -0.004 0.000 0.823 120 L CB 2.182 44.247 42.059 0.010 0.000 1.236 120 L HN 0.480 nan 8.230 nan 0.000 0.415 121 I N 2.544 123.114 120.570 0.000 0.000 2.433 121 I HA 0.234 4.403 4.170 -0.002 0.000 0.292 121 I C -0.387 175.729 176.117 -0.002 0.000 1.001 121 I CA -0.836 60.474 61.300 0.016 0.000 1.119 121 I CB 2.031 40.053 38.000 0.037 0.000 1.289 121 I HN 0.565 nan 8.210 nan 0.000 0.438 122 D N 5.138 125.538 120.400 0.001 0.000 2.419 122 D HA 0.134 4.773 4.640 -0.002 0.000 0.255 122 D C 0.601 176.898 176.300 -0.005 0.000 1.265 122 D CA -0.396 53.599 54.000 -0.008 0.000 1.015 122 D CB 0.749 41.545 40.800 -0.006 0.000 1.089 122 D HN 0.355 nan 8.370 nan 0.000 0.533 123 K N -0.846 119.549 120.400 -0.009 0.000 2.283 123 K HA -0.000 4.319 4.320 -0.002 0.000 0.202 123 K C 1.570 178.170 176.600 -0.000 0.000 1.048 123 K CA 1.141 57.425 56.287 -0.006 0.000 0.948 123 K CB -0.151 32.345 32.500 -0.007 0.000 0.742 123 K HN 0.481 nan 8.250 nan 0.000 0.458 124 A N 0.250 123.071 122.820 0.001 0.000 2.275 124 A HA 0.248 4.567 4.320 -0.002 0.000 0.212 124 A C 1.363 178.952 177.584 0.008 0.000 1.201 124 A CA 0.641 52.680 52.037 0.004 0.000 0.843 124 A CB -0.114 18.887 19.000 0.002 0.000 0.873 124 A HN 0.363 nan 8.150 nan 0.000 0.492 125 G N -0.350 108.456 108.800 0.012 0.000 2.141 125 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.242 125 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.242 125 G C -0.458 174.455 174.900 0.021 0.000 0.982 125 G CA 0.157 45.269 45.100 0.021 0.000 0.662 125 G HN 0.457 nan 8.290 nan 0.000 0.527 126 D N 0.012 120.420 120.400 0.014 0.000 2.255 126 D HA 0.465 5.104 4.640 -0.002 0.000 0.249 126 D C 0.530 176.843 176.300 0.022 0.000 1.078 126 D CA -0.505 53.502 54.000 0.012 0.000 0.896 126 D CB 1.626 42.429 40.800 0.004 0.000 1.194 126 D HN 0.167 nan 8.370 nan 0.000 0.429 127 L N 3.137 124.377 121.223 0.028 0.000 2.410 127 L HA 0.114 4.453 4.340 -0.002 0.000 0.273 127 L C 1.077 177.964 176.870 0.028 0.000 1.144 127 L CA 0.504 55.373 54.840 0.049 0.000 0.863 127 L CB 0.273 42.376 42.059 0.073 0.000 1.140 127 L HN 0.272 nan 8.230 nan 0.000 0.463 128 R N 3.890 124.402 120.500 0.021 0.000 2.394 128 R HA 0.521 4.860 4.340 -0.002 0.000 0.220 128 R C -0.401 175.895 176.300 -0.007 0.000 0.887 128 R CA 0.487 56.592 56.100 0.007 0.000 1.034 128 R CB 0.353 30.655 30.300 0.004 0.000 1.179 128 R HN 0.629 nan 8.270 nan 0.000 0.561 129 A N 0.186 122.994 122.820 -0.021 0.000 2.574 129 A HA 0.550 4.869 4.320 -0.002 0.000 0.297 129 A C -1.768 175.754 177.584 -0.104 0.000 1.062 129 A CA -0.578 51.389 52.037 -0.117 0.000 0.686 129 A CB 1.346 20.263 19.000 -0.138 0.000 1.285 129 A HN 0.336 nan 8.150 nan 0.000 0.403 130 H N 2.008 120.875 119.070 -0.337 0.000 3.177 130 H HA 0.447 5.002 4.556 -0.002 0.000 0.314 130 H C -1.269 173.925 175.328 -0.224 0.000 1.059 130 H CA -0.526 55.417 56.048 -0.175 0.000 1.515 130 H CB 0.463 30.199 29.762 -0.043 0.000 1.672 130 H HN 0.772 nan 8.280 nan 0.000 0.514 131 H N 4.549 123.811 119.070 0.320 0.000 2.457 131 H HA 0.134 4.689 4.556 -0.002 0.000 0.335 131 H C -1.035 174.494 175.328 0.335 0.000 1.115 131 H CA -0.531 55.665 56.048 0.246 0.000 1.219 131 H CB 1.743 31.586 29.762 0.134 0.000 1.471 131 H HN 0.401 nan 8.280 nan 0.000 0.491 132 F N 1.450 121.537 119.950 0.229 0.000 2.469 132 F HA 0.464 4.991 4.527 -0.001 0.000 0.332 132 F C 0.795 176.663 175.800 0.113 0.000 1.103 132 F CA 0.497 58.588 58.000 0.153 0.000 0.979 132 F CB 0.856 39.910 39.000 0.090 0.000 1.137 132 F HN 0.866 nan 8.300 nan 0.000 0.463 133 G N 5.012 113.549 108.800 -0.438 0.000 2.512 133 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.254 133 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.254 133 G C -0.884 173.902 174.900 -0.189 0.000 1.199 133 G CA -0.146 44.664 45.100 -0.483 0.000 0.941 133 G HN 0.741 nan 8.290 nan 0.000 0.569 134 D N 0.746 121.023 120.400 -0.204 0.000 2.425 134 D HA 0.447 5.086 4.640 -0.002 0.000 0.247 134 D C 0.381 176.603 176.300 -0.130 0.000 1.147 134 D CA 0.311 54.209 54.000 -0.170 0.000 0.879 134 D CB 1.452 42.131 40.800 -0.203 0.000 1.179 134 D HN 0.471 nan 8.370 nan 0.000 0.456 135 V N 1.736 121.576 119.914 -0.123 0.000 2.495 135 V HA 0.180 4.299 4.120 -0.002 0.000 0.298 135 V C 0.431 176.444 176.094 -0.134 0.000 1.031 135 V CA -0.929 61.268 62.300 -0.172 0.000 0.871 135 V CB 1.923 33.629 31.823 -0.195 0.000 0.988 135 V HN 0.537 nan 8.190 nan 0.000 0.432 136 S N 2.856 118.473 115.700 -0.139 0.000 2.498 136 S HA 0.082 4.551 4.470 -0.002 0.000 0.281 136 S C 1.129 175.689 174.600 -0.067 0.000 1.265 136 S CA -0.133 58.016 58.200 -0.086 0.000 1.071 136 S CB 0.316 63.474 63.200 -0.069 0.000 0.894 136 S HN 0.802 nan 8.310 nan 0.000 0.491 137 E N 3.937 124.118 120.200 -0.032 0.000 2.110 137 E HA -0.139 4.210 4.350 -0.002 0.000 0.193 137 E C 1.708 178.316 176.600 0.014 0.000 0.988 137 E CA 1.213 57.612 56.400 -0.001 0.000 0.804 137 E CB -0.143 29.565 29.700 0.012 0.000 0.745 137 E HN 0.721 nan 8.360 nan 0.000 0.458 138 L N 0.429 121.655 121.223 0.005 0.000 2.017 138 L HA -0.208 4.131 4.340 -0.002 0.000 0.208 138 L C 2.533 179.414 176.870 0.019 0.000 1.073 138 L CA 0.651 55.500 54.840 0.015 0.000 0.745 138 L CB -0.376 41.687 42.059 0.007 0.000 0.894 138 L HN 0.207 nan 8.230 nan 0.000 0.432 139 L N -0.312 120.910 121.223 -0.002 0.000 2.017 139 L HA -0.214 4.125 4.340 -0.002 0.000 0.208 139 L C 2.323 179.198 176.870 0.008 0.000 1.073 139 L CA 1.637 56.476 54.840 -0.001 0.000 0.745 139 L CB -0.588 41.453 42.059 -0.030 0.000 0.894 139 L HN 0.123 nan 8.230 nan 0.000 0.432 140 L N 0.048 121.261 121.223 -0.016 0.000 2.042 140 L HA -0.028 4.311 4.340 -0.002 0.000 0.210 140 L C 2.338 179.236 176.870 0.046 0.000 1.076 140 L CA 2.159 57.002 54.840 0.004 0.000 0.749 140 L CB -1.517 40.532 42.059 -0.016 0.000 0.893 140 L HN 0.332 nan 8.230 nan 0.000 0.432 141 G N -1.136 107.720 108.800 0.093 0.000 2.418 141 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.217 141 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.217 141 G C 1.609 176.584 174.900 0.125 0.000 1.158 141 G CA 0.873 46.083 45.100 0.182 0.000 0.771 141 G HN 0.656 nan 8.290 nan 0.000 0.545 142 A N 0.793 123.658 122.820 0.076 0.000 1.902 142 A HA -0.030 4.289 4.320 -0.002 0.000 0.217 142 A C 2.174 179.781 177.584 0.038 0.000 1.181 142 A CA 1.964 54.035 52.037 0.056 0.000 0.623 142 A CB -0.381 18.645 19.000 0.043 0.000 0.818 142 A HN 0.465 nan 8.150 nan 0.000 0.443 143 E N -0.432 119.788 120.200 0.033 0.000 2.047 143 E HA -0.122 4.227 4.350 -0.002 0.000 0.191 143 E C 1.899 178.485 176.600 -0.023 0.000 0.987 143 E CA 1.174 57.588 56.400 0.024 0.000 0.799 143 E CB -0.271 29.467 29.700 0.064 0.000 0.752 143 E HN 0.693 nan 8.360 nan 0.000 0.449 144 I N 1.189 121.714 120.570 -0.075 0.000 2.226 144 I HA -0.274 3.895 4.170 -0.002 0.000 0.245 144 I C 2.531 178.554 176.117 -0.157 0.000 1.100 144 I CA 0.977 62.152 61.300 -0.210 0.000 1.374 144 I CB -0.277 37.414 38.000 -0.515 0.000 1.057 144 I HN 0.084 nan 8.210 nan 0.000 0.413 145 A N 0.328 123.121 122.820 -0.044 0.000 1.902 145 A HA -0.198 4.121 4.320 -0.002 0.000 0.217 145 A C 2.385 179.974 177.584 0.009 0.000 1.181 145 A CA 2.398 54.451 52.037 0.028 0.000 0.623 145 A CB -1.088 17.966 19.000 0.090 0.000 0.818 145 A HN 0.390 nan 8.150 nan 0.000 0.443 146 T N 0.702 115.258 114.554 0.004 0.000 2.684 146 T HA -0.112 4.237 4.350 -0.002 0.000 0.267 146 T C 1.803 176.499 174.700 -0.007 0.000 1.036 146 T CA 1.539 63.642 62.100 0.005 0.000 1.148 146 T CB -0.407 68.466 68.868 0.009 0.000 0.863 146 T HN 0.380 nan 8.240 nan 0.000 0.436 147 L N 0.308 121.516 121.223 -0.024 0.000 2.093 147 L HA 0.008 4.347 4.340 -0.002 0.000 0.208 147 L C 2.483 179.335 176.870 -0.031 0.000 1.085 147 L CA 1.014 55.836 54.840 -0.030 0.000 0.755 147 L CB -0.620 41.411 42.059 -0.046 0.000 0.904 147 L HN 0.252 nan 8.230 nan 0.000 0.435 148 L N -0.268 120.930 121.223 -0.042 0.000 2.201 148 L HA -0.096 4.243 4.340 -0.002 0.000 0.212 148 L C 2.446 179.316 176.870 0.000 0.000 1.105 148 L CA 1.051 55.877 54.840 -0.024 0.000 0.775 148 L CB -0.776 41.270 42.059 -0.022 0.000 0.913 148 L HN 0.305 nan 8.230 nan 0.000 0.440 149 G N -0.639 108.164 108.800 0.004 0.000 2.744 149 G HA2 -0.063 3.896 3.960 -0.002 0.000 0.211 149 G HA3 -0.063 3.896 3.960 -0.002 0.000 0.211 149 G C 0.454 175.358 174.900 0.007 0.000 1.143 149 G CA -0.123 44.983 45.100 0.011 0.000 0.788 149 G HN 0.347 nan 8.290 nan 0.000 0.534 150 E N 0.166 120.367 120.200 0.002 0.000 2.313 150 E HA 0.514 4.863 4.350 -0.002 0.000 0.272 150 E C 0.298 176.900 176.600 0.002 0.000 1.038 150 E CA -0.732 55.669 56.400 0.002 0.000 0.863 150 E CB 1.386 31.086 29.700 -0.001 0.000 1.060 150 E HN 0.150 nan 8.360 nan 0.000 0.402 151 A N 2.284 125.106 122.820 0.003 0.000 2.561 151 A HA 0.293 4.611 4.320 -0.002 0.000 0.234 151 A C 0.702 178.287 177.584 0.002 0.000 1.055 151 A CA 0.419 52.458 52.037 0.003 0.000 0.756 151 A CB -0.192 18.810 19.000 0.003 0.000 0.986 151 A HN 0.788 nan 8.150 nan 0.000 0.505 152 A N 0.000 122.821 122.820 0.002 0.000 2.254 152 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 152 A CA 0.000 52.038 52.037 0.002 0.000 0.836 152 A CB 0.000 19.001 19.000 0.002 0.000 0.831 152 A HN 0.000 nan 8.150 nan 0.000 0.486