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 3d9m_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEAVKTFNSE LYSLNDYKPP ISKAKMTQIT KAAIKAIKFY KHVVQSVEKF DATA SEQUENCE IQKCKPEYKV PGLYVIDSIV RQSRHQFGQE KDVFAPRFSN NIISTFQNLY DATA SEQUENCE RCPGDDKSKI VRVLNLWQKN NVFKSEIIQP LLDMAAALEH 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 0.000 176.110 176.300 -0.317 0.000 1.140 1 M CA 0.000 55.007 55.300 -0.488 0.000 0.988 1 M CB 0.000 32.011 32.600 -0.981 0.000 1.302 2 E N 2.598 122.688 120.200 -0.183 0.000 2.065 2 E HA -0.204 4.143 4.350 -0.005 0.000 0.201 2 E C 1.810 178.378 176.600 -0.053 0.000 1.016 2 E CA 3.000 59.352 56.400 -0.081 0.000 0.818 2 E CB 0.263 29.948 29.700 -0.025 0.000 0.749 2 E HN 0.781 nan 8.360 nan 0.000 0.453 3 A N -0.125 122.668 122.820 -0.046 0.000 1.933 3 A HA -0.137 4.180 4.320 -0.005 0.000 0.218 3 A C 2.485 180.105 177.584 0.061 0.000 1.175 3 A CA 1.633 53.705 52.037 0.057 0.000 0.628 3 A CB -0.594 18.515 19.000 0.182 0.000 0.814 3 A HN 0.234 nan 8.150 nan 0.000 0.444 4 V N 0.048 119.906 119.914 -0.094 0.000 2.379 4 V HA -0.228 3.889 4.120 -0.005 0.000 0.245 4 V C 2.398 178.539 176.094 0.077 0.000 1.044 4 V CA 2.174 64.471 62.300 -0.006 0.000 1.036 4 V CB -0.610 31.087 31.823 -0.209 0.000 0.664 4 V HN 0.536 nan 8.190 nan 0.000 0.453 5 K N -0.121 120.272 120.400 -0.012 0.000 2.063 5 K HA -0.170 4.147 4.320 -0.005 0.000 0.208 5 K C 2.209 178.827 176.600 0.031 0.000 1.048 5 K CA 1.935 58.224 56.287 0.003 0.000 0.928 5 K CB -0.501 31.980 32.500 -0.032 0.000 0.713 5 K HN 0.457 nan 8.250 nan 0.000 0.442 6 T N 1.253 115.839 114.554 0.054 0.000 2.708 6 T HA -0.166 4.181 4.350 -0.005 0.000 0.266 6 T C 1.488 176.243 174.700 0.091 0.000 1.037 6 T CA 1.305 63.446 62.100 0.067 0.000 1.146 6 T CB -0.372 68.547 68.868 0.085 0.000 0.865 6 T HN 0.200 nan 8.240 nan 0.000 0.435 7 F N 3.083 123.057 119.950 0.039 0.000 2.095 7 F HA -0.166 4.358 4.527 -0.006 0.000 0.298 7 F C 2.059 177.887 175.800 0.048 0.000 1.104 7 F CA 1.217 59.249 58.000 0.054 0.000 1.232 7 F CB -0.579 38.472 39.000 0.085 0.000 0.987 7 F HN 0.035 nan 8.300 nan 0.000 0.475 8 N N 0.285 118.955 118.700 -0.049 0.000 2.094 8 N HA -0.193 4.544 4.740 -0.005 0.000 0.191 8 N C 2.119 177.549 175.510 -0.133 0.000 1.023 8 N CA 1.685 54.673 53.050 -0.102 0.000 0.857 8 N CB -0.895 37.613 38.487 0.034 0.000 1.013 8 N HN 0.281 nan 8.380 nan 0.000 0.426 9 S N 0.865 116.515 115.700 -0.082 0.000 2.359 9 S HA -0.097 4.370 4.470 -0.005 0.000 0.224 9 S C 1.681 176.239 174.600 -0.070 0.000 1.035 9 S CA 0.940 59.114 58.200 -0.043 0.000 1.018 9 S CB -0.092 63.096 63.200 -0.019 0.000 0.876 9 S HN 0.328 nan 8.310 nan 0.000 0.448 10 E N 0.801 120.906 120.200 -0.157 0.000 2.077 10 E HA -0.095 4.252 4.350 -0.005 0.000 0.193 10 E C 2.140 178.575 176.600 -0.274 0.000 0.989 10 E CA 0.655 56.951 56.400 -0.173 0.000 0.800 10 E CB -0.537 29.063 29.700 -0.167 0.000 0.746 10 E HN 0.346 nan 8.360 nan 0.000 0.452 11 L N 0.097 121.013 121.223 -0.512 0.000 1.994 11 L HA -0.182 4.155 4.340 -0.005 0.000 0.208 11 L C 2.353 178.978 176.870 -0.408 0.000 1.071 11 L CA 1.702 56.189 54.840 -0.589 0.000 0.745 11 L CB -0.875 40.705 42.059 -0.798 0.000 0.892 11 L HN 0.092 nan 8.230 nan 0.000 0.431 12 Y N 0.007 120.145 120.300 -0.269 0.000 2.352 12 Y HA -0.200 4.347 4.550 -0.005 0.000 0.292 12 Y C 2.755 178.614 175.900 -0.068 0.000 1.136 12 Y CA 1.417 59.468 58.100 -0.080 0.000 1.227 12 Y CB -0.270 38.177 38.460 -0.022 0.000 0.991 12 Y HN 0.497 nan 8.280 nan 0.000 0.545 13 S N -0.271 115.445 115.700 0.027 0.000 2.469 13 S HA -0.207 4.259 4.470 -0.005 0.000 0.238 13 S C 1.900 176.549 174.600 0.082 0.000 0.998 13 S CA 1.195 59.432 58.200 0.063 0.000 0.957 13 S CB -0.992 62.278 63.200 0.118 0.000 0.764 13 S HN 0.587 nan 8.310 nan 0.000 0.514 14 L N 1.603 122.793 121.223 -0.056 0.000 2.137 14 L HA -0.170 4.166 4.340 -0.005 0.000 0.213 14 L C 2.416 179.204 176.870 -0.137 0.000 1.085 14 L CA 1.386 56.213 54.840 -0.021 0.000 0.760 14 L CB -0.852 41.090 42.059 -0.195 0.000 0.893 14 L HN 0.423 nan 8.230 nan 0.000 0.434 15 N N -0.154 118.301 118.700 -0.408 0.000 2.453 15 N HA -0.144 4.593 4.740 -0.005 0.000 0.183 15 N C 0.838 176.253 175.510 -0.158 0.000 1.041 15 N CA 0.984 53.742 53.050 -0.486 0.000 0.900 15 N CB -0.103 38.012 38.487 -0.619 0.000 0.961 15 N HN 0.380 nan 8.380 nan 0.000 0.443 16 D N -0.667 119.641 120.400 -0.153 0.000 2.339 16 D HA 0.047 4.684 4.640 -0.005 0.000 0.217 16 D C -0.359 175.641 176.300 -0.501 0.000 1.050 16 D CA 0.370 54.182 54.000 -0.313 0.000 0.856 16 D CB 0.166 40.702 40.800 -0.440 0.000 0.922 16 D HN 0.224 nan 8.370 nan 0.000 0.518 17 Y N 0.170 120.522 120.300 0.087 0.000 2.499 17 Y HA 0.297 4.845 4.550 -0.004 0.000 0.347 17 Y C 0.498 176.500 175.900 0.170 0.000 0.987 17 Y CA -1.188 56.977 58.100 0.109 0.000 1.044 17 Y CB 1.668 40.181 38.460 0.089 0.000 1.245 17 Y HN -0.452 nan 8.280 nan 0.000 0.461 18 K N 3.864 124.409 120.400 0.242 0.000 2.276 18 K HA 0.391 4.708 4.320 -0.005 0.000 0.285 18 K C -2.692 173.966 176.600 0.097 0.000 1.062 18 K CA -1.710 54.650 56.287 0.120 0.000 0.918 18 K CB 0.615 33.152 32.500 0.062 0.000 1.055 18 K HN 0.320 nan 8.250 nan 0.000 0.477 19 P HA 0.052 nan 4.420 nan 0.000 0.268 19 P C -2.469 174.826 177.300 -0.007 0.000 1.208 19 P CA -0.872 62.221 63.100 -0.012 0.000 0.777 19 P CB -0.039 31.578 31.700 -0.140 0.000 0.875 20 P HA 0.142 nan 4.420 nan 0.000 0.276 20 P C -0.285 177.049 177.300 0.057 0.000 1.230 20 P CA 0.034 63.163 63.100 0.049 0.000 0.776 20 P CB 0.399 32.132 31.700 0.054 0.000 0.888 21 I N 1.932 122.550 120.570 0.079 0.000 2.588 21 I HA -0.012 4.155 4.170 -0.005 0.000 0.283 21 I C 1.581 177.691 176.117 -0.013 0.000 1.119 21 I CA 0.107 61.427 61.300 0.032 0.000 1.419 21 I CB 0.112 38.146 38.000 0.057 0.000 1.394 21 I HN 0.473 nan 8.210 nan 0.000 0.562 22 S N 6.134 121.784 115.700 -0.084 0.000 2.584 22 S HA 0.124 4.590 4.470 -0.005 0.000 0.270 22 S C 1.036 175.588 174.600 -0.079 0.000 1.346 22 S CA -0.364 57.787 58.200 -0.082 0.000 1.018 22 S CB 1.072 64.205 63.200 -0.111 0.000 0.899 22 S HN 0.586 nan 8.310 nan 0.000 0.542 23 K N 1.390 121.752 120.400 -0.064 0.000 2.057 23 K HA -0.095 4.222 4.320 -0.005 0.000 0.207 23 K C 2.492 179.053 176.600 -0.064 0.000 1.049 23 K CA 1.340 57.590 56.287 -0.062 0.000 0.931 23 K CB -0.719 31.748 32.500 -0.055 0.000 0.714 23 K HN 0.755 nan 8.250 nan 0.000 0.440 24 A N 1.905 124.684 122.820 -0.068 0.000 1.883 24 A HA -0.251 4.066 4.320 -0.005 0.000 0.217 24 A C 2.081 179.613 177.584 -0.086 0.000 1.186 24 A CA 1.992 53.989 52.037 -0.065 0.000 0.624 24 A CB -0.379 18.585 19.000 -0.060 0.000 0.822 24 A HN 0.124 nan 8.150 nan 0.000 0.444 25 K N -0.913 119.400 120.400 -0.144 0.000 2.057 25 K HA -0.065 4.252 4.320 -0.005 0.000 0.206 25 K C 1.853 178.386 176.600 -0.112 0.000 1.050 25 K CA 1.918 58.093 56.287 -0.186 0.000 0.935 25 K CB -0.462 31.812 32.500 -0.377 0.000 0.715 25 K HN 0.294 nan 8.250 nan 0.000 0.439 26 M N 0.493 120.042 119.600 -0.084 0.000 2.159 26 M HA -0.101 4.376 4.480 -0.005 0.000 0.263 26 M C 1.713 178.000 176.300 -0.021 0.000 1.063 26 M CA 1.822 57.098 55.300 -0.040 0.000 1.110 26 M CB -0.691 31.893 32.600 -0.026 0.000 1.374 26 M HN 0.208 nan 8.290 nan 0.000 0.411 27 T N 0.039 114.575 114.554 -0.028 0.000 2.746 27 T HA -0.149 4.198 4.350 -0.005 0.000 0.267 27 T C 1.764 176.468 174.700 0.007 0.000 1.039 27 T CA 1.277 63.370 62.100 -0.012 0.000 1.142 27 T CB -0.136 68.720 68.868 -0.020 0.000 0.866 27 T HN 0.377 nan 8.240 nan 0.000 0.444 28 Q N 0.414 120.211 119.800 -0.005 0.000 2.119 28 Q HA 0.107 4.444 4.340 -0.005 0.000 0.201 28 Q C 2.414 178.435 176.000 0.037 0.000 0.972 28 Q CA 0.979 56.790 55.803 0.012 0.000 0.847 28 Q CB -0.519 28.216 28.738 -0.004 0.000 0.903 28 Q HN 0.547 nan 8.270 nan 0.000 0.433 29 I N 0.403 120.983 120.570 0.017 0.000 2.179 29 I HA -0.272 3.895 4.170 -0.005 0.000 0.242 29 I C 2.102 178.335 176.117 0.194 0.000 1.088 29 I CA 1.396 62.727 61.300 0.053 0.000 1.357 29 I CB -0.438 37.550 38.000 -0.019 0.000 1.051 29 I HN 0.156 nan 8.210 nan 0.000 0.409 30 T N 0.614 115.237 114.554 0.115 0.000 2.684 30 T HA -0.201 4.146 4.350 -0.005 0.000 0.267 30 T C 1.894 176.656 174.700 0.103 0.000 1.036 30 T CA 1.339 63.495 62.100 0.094 0.000 1.148 30 T CB -0.207 68.686 68.868 0.041 0.000 0.863 30 T HN 0.292 nan 8.240 nan 0.000 0.436 31 K N 1.111 121.569 120.400 0.096 0.000 2.063 31 K HA -0.018 4.299 4.320 -0.005 0.000 0.208 31 K C 2.662 179.351 176.600 0.147 0.000 1.048 31 K CA 1.247 57.595 56.287 0.102 0.000 0.928 31 K CB -0.311 32.234 32.500 0.075 0.000 0.713 31 K HN 0.302 nan 8.250 nan 0.000 0.442 32 A N 1.424 124.360 122.820 0.193 0.000 1.933 32 A HA -0.108 4.209 4.320 -0.005 0.000 0.218 32 A C 2.358 180.129 177.584 0.310 0.000 1.175 32 A CA 1.773 53.973 52.037 0.272 0.000 0.628 32 A CB -0.639 18.550 19.000 0.315 0.000 0.814 32 A HN 0.338 nan 8.150 nan 0.000 0.444 33 A N 0.053 123.035 122.820 0.269 0.000 1.877 33 A HA -0.071 4.245 4.320 -0.005 0.000 0.216 33 A C 2.012 179.658 177.584 0.104 0.000 1.186 33 A CA 1.658 53.646 52.037 -0.082 0.000 0.620 33 A CB -0.470 18.358 19.000 -0.287 0.000 0.822 33 A HN 0.403 nan 8.150 nan 0.000 0.443 34 I N -0.148 120.514 120.570 0.154 0.000 2.252 34 I HA -0.180 3.987 4.170 -0.005 0.000 0.245 34 I C 2.165 178.447 176.117 0.276 0.000 1.102 34 I CA 1.531 63.003 61.300 0.285 0.000 1.385 34 I CB -1.214 36.946 38.000 0.268 0.000 1.064 34 I HN 0.354 nan 8.210 nan 0.000 0.414 35 K N 0.843 121.371 120.400 0.213 0.000 2.209 35 K HA -0.064 4.253 4.320 -0.005 0.000 0.204 35 K C 1.559 178.281 176.600 0.203 0.000 1.048 35 K CA 1.269 57.671 56.287 0.191 0.000 0.940 35 K CB -0.097 32.500 32.500 0.161 0.000 0.729 35 K HN 0.264 nan 8.250 nan 0.000 0.451 36 A N 0.725 123.680 122.820 0.225 0.000 2.462 36 A HA 0.115 4.432 4.320 -0.005 0.000 0.261 36 A C 1.504 179.238 177.584 0.251 0.000 1.323 36 A CA -0.179 52.022 52.037 0.274 0.000 0.913 36 A CB -0.467 18.677 19.000 0.240 0.000 1.028 36 A HN 0.260 nan 8.150 nan 0.000 0.511 37 I N -0.355 120.321 120.570 0.178 0.000 2.335 37 I HA -0.261 3.906 4.170 -0.005 0.000 0.251 37 I C 2.271 178.352 176.117 -0.060 0.000 1.129 37 I CA 1.771 63.101 61.300 0.050 0.000 1.402 37 I CB 0.029 37.981 38.000 -0.080 0.000 1.069 37 I HN 0.435 nan 8.210 nan 0.000 0.424 38 K N 0.421 120.728 120.400 -0.154 0.000 2.152 38 K HA -0.187 4.130 4.320 -0.005 0.000 0.206 38 K C 0.589 176.874 176.600 -0.526 0.000 1.048 38 K CA 1.477 57.512 56.287 -0.420 0.000 0.933 38 K CB -0.129 31.947 32.500 -0.707 0.000 0.721 38 K HN 0.346 nan 8.250 nan 0.000 0.447 39 F N 0.852 120.803 119.950 0.002 0.000 2.923 39 F HA 0.161 4.685 4.527 -0.006 0.000 0.314 39 F C 0.787 176.554 175.800 -0.054 0.000 1.196 39 F CA -1.109 56.870 58.000 -0.036 0.000 1.320 39 F CB -0.266 38.684 39.000 -0.083 0.000 0.953 39 F HN 0.050 nan 8.300 nan 0.000 0.505 40 Y N -0.376 119.869 120.300 -0.091 0.000 2.315 40 Y HA -0.149 4.397 4.550 -0.005 0.000 0.288 40 Y C 1.779 177.571 175.900 -0.179 0.000 1.154 40 Y CA 1.061 58.991 58.100 -0.284 0.000 1.229 40 Y CB -0.688 37.251 38.460 -0.868 0.000 0.980 40 Y HN 0.015 nan 8.280 nan 0.000 0.540 41 K N -0.047 119.876 120.400 -0.795 0.000 2.097 41 K HA -0.140 4.177 4.320 -0.005 0.000 0.205 41 K C 1.916 178.366 176.600 -0.250 0.000 1.050 41 K CA 1.552 57.501 56.287 -0.562 0.000 0.938 41 K CB -0.397 31.735 32.500 -0.613 0.000 0.718 41 K HN 0.570 nan 8.250 nan 0.000 0.442 42 H N 0.121 119.115 119.070 -0.127 0.000 2.389 42 H HA -0.066 4.487 4.556 -0.006 0.000 0.299 42 H C 2.292 177.633 175.328 0.021 0.000 1.081 42 H CA 1.250 57.287 56.048 -0.019 0.000 1.345 42 H CB 0.013 29.787 29.762 0.019 0.000 1.393 42 H HN -0.048 nan 8.280 nan 0.000 0.520 43 V N 0.796 120.777 119.914 0.111 0.000 2.287 43 V HA -0.228 3.889 4.120 -0.005 0.000 0.248 43 V C 2.767 178.886 176.094 0.043 0.000 1.053 43 V CA 1.405 63.673 62.300 -0.053 0.000 1.027 43 V CB -0.618 31.105 31.823 -0.168 0.000 0.646 43 V HN 0.177 nan 8.190 nan 0.000 0.447 44 V N -0.308 119.582 119.914 -0.040 0.000 2.295 44 V HA -0.356 3.760 4.120 -0.005 0.000 0.246 44 V C 2.456 178.581 176.094 0.051 0.000 1.049 44 V CA 2.464 64.645 62.300 -0.199 0.000 1.024 44 V CB -0.699 30.821 31.823 -0.505 0.000 0.648 44 V HN 0.646 nan 8.190 nan 0.000 0.447 45 Q N -0.176 119.637 119.800 0.022 0.000 2.096 45 Q HA -0.228 4.109 4.340 -0.005 0.000 0.204 45 Q C 2.371 178.470 176.000 0.165 0.000 0.982 45 Q CA 2.310 58.151 55.803 0.062 0.000 0.850 45 Q CB -0.149 28.576 28.738 -0.023 0.000 0.901 45 Q HN 0.632 nan 8.270 nan 0.000 0.422 46 S N -0.324 115.516 115.700 0.232 0.000 2.368 46 S HA -0.113 4.354 4.470 -0.005 0.000 0.225 46 S C 1.940 176.768 174.600 0.380 0.000 1.030 46 S CA 1.215 59.607 58.200 0.320 0.000 0.999 46 S CB -0.143 63.318 63.200 0.435 0.000 0.844 46 S HN 0.262 nan 8.310 nan 0.000 0.459 47 V N 1.858 122.036 119.914 0.441 0.000 2.358 47 V HA -0.167 3.950 4.120 -0.005 0.000 0.246 47 V C 2.288 178.622 176.094 0.400 0.000 1.047 47 V CA 1.643 64.218 62.300 0.458 0.000 1.035 47 V CB -0.637 31.540 31.823 0.590 0.000 0.658 47 V HN 0.487 nan 8.190 nan 0.000 0.452 48 E N -0.105 120.309 120.200 0.356 0.000 2.077 48 E HA -0.271 4.076 4.350 -0.005 0.000 0.193 48 E C 2.226 178.949 176.600 0.206 0.000 0.989 48 E CA 1.247 57.807 56.400 0.266 0.000 0.800 48 E CB -0.142 29.695 29.700 0.228 0.000 0.746 48 E HN 0.307 nan 8.360 nan 0.000 0.452 49 K N 0.864 121.390 120.400 0.209 0.000 2.057 49 K HA -0.148 4.169 4.320 -0.005 0.000 0.207 49 K C 1.687 178.393 176.600 0.176 0.000 1.049 49 K CA 1.019 57.406 56.287 0.165 0.000 0.931 49 K CB -0.530 32.067 32.500 0.161 0.000 0.714 49 K HN 0.096 nan 8.250 nan 0.000 0.440 50 F N 0.605 120.616 119.950 0.102 0.000 2.102 50 F HA -0.114 4.410 4.527 -0.005 0.000 0.298 50 F C 1.773 177.595 175.800 0.036 0.000 1.105 50 F CA 1.623 59.663 58.000 0.066 0.000 1.239 50 F CB -0.171 38.867 39.000 0.064 0.000 0.991 50 F HN -0.026 nan 8.300 nan 0.000 0.474 51 I N 0.173 120.863 120.570 0.199 0.000 2.286 51 I HA -0.322 3.844 4.170 -0.005 0.000 0.248 51 I C 2.569 178.656 176.117 -0.050 0.000 1.115 51 I CA 1.641 62.970 61.300 0.050 0.000 1.392 51 I CB -0.624 37.428 38.000 0.086 0.000 1.065 51 I HN 0.349 nan 8.210 nan 0.000 0.418 52 Q N 1.275 121.071 119.800 -0.006 0.000 2.084 52 Q HA -0.214 4.122 4.340 -0.005 0.000 0.202 52 Q C 1.823 177.788 176.000 -0.058 0.000 0.978 52 Q CA 1.583 57.377 55.803 -0.014 0.000 0.844 52 Q CB 0.169 28.921 28.738 0.024 0.000 0.898 52 Q HN 0.448 nan 8.270 nan 0.000 0.426 53 K N -0.239 120.101 120.400 -0.100 0.000 2.354 53 K HA 0.110 4.427 4.320 -0.005 0.000 0.194 53 K C 0.865 177.342 176.600 -0.204 0.000 1.038 53 K CA 0.179 56.399 56.287 -0.112 0.000 1.052 53 K CB 0.633 33.099 32.500 -0.058 0.000 0.861 53 K HN 0.362 nan 8.250 nan 0.000 0.535 54 C N 1.374 120.453 119.300 -0.370 0.000 2.580 54 C HA 0.348 4.805 4.460 -0.005 0.000 0.371 54 C C 0.453 175.325 174.990 -0.197 0.000 1.308 54 C CA -1.549 57.183 59.018 -0.477 0.000 2.428 54 C CB 0.255 27.391 27.740 -1.006 0.000 2.529 54 C HN 0.197 nan 8.230 nan 0.000 0.657 55 K N 2.093 122.452 120.400 -0.069 0.000 2.380 55 K HA 0.149 4.466 4.320 -0.005 0.000 0.267 55 K C -1.554 175.040 176.600 -0.010 0.000 0.990 55 K CA -0.540 55.756 56.287 0.014 0.000 0.946 55 K CB 0.251 32.818 32.500 0.111 0.000 0.937 55 K HN 0.480 nan 8.250 nan 0.000 0.491 56 P HA -0.272 nan 4.420 nan 0.000 0.216 56 P C 0.690 177.922 177.300 -0.113 0.000 1.150 56 P CA 1.458 64.515 63.100 -0.071 0.000 0.843 56 P CB 0.046 31.709 31.700 -0.062 0.000 0.787 57 E N -1.624 118.467 120.200 -0.182 0.000 2.401 57 E HA -0.196 4.151 4.350 -0.005 0.000 0.199 57 E C 0.748 177.097 176.600 -0.418 0.000 1.023 57 E CA 1.003 57.211 56.400 -0.320 0.000 0.859 57 E CB -0.797 28.650 29.700 -0.422 0.000 0.780 57 E HN 0.318 nan 8.360 nan 0.000 0.523 58 Y N 0.660 120.922 120.300 -0.064 0.000 2.458 58 Y HA 0.206 4.752 4.550 -0.006 0.000 0.256 58 Y C 1.753 177.644 175.900 -0.015 0.000 1.159 58 Y CA -0.248 57.848 58.100 -0.006 0.000 1.261 58 Y CB 0.458 38.934 38.460 0.027 0.000 1.119 58 Y HN -0.102 nan 8.280 nan 0.000 0.524 59 K N 0.105 120.501 120.400 -0.006 0.000 2.002 59 K HA -0.116 4.201 4.320 -0.005 0.000 0.209 59 K C 2.071 178.578 176.600 -0.156 0.000 1.048 59 K CA 1.270 57.508 56.287 -0.082 0.000 0.930 59 K CB -0.955 31.462 32.500 -0.137 0.000 0.714 59 K HN 0.183 nan 8.250 nan 0.000 0.438 60 V N 1.813 121.583 119.914 -0.240 0.000 2.295 60 V HA -0.172 3.945 4.120 -0.005 0.000 0.246 60 V C -0.926 174.830 176.094 -0.563 0.000 1.049 60 V CA 1.782 63.804 62.300 -0.464 0.000 1.024 60 V CB -1.253 30.269 31.823 -0.502 0.000 0.648 60 V HN 0.174 nan 8.190 nan 0.000 0.447 61 P HA -0.165 nan 4.420 nan 0.000 0.216 61 P C 1.711 179.031 177.300 0.033 0.000 1.153 61 P CA 1.985 65.058 63.100 -0.044 0.000 0.858 61 P CB -0.335 31.472 31.700 0.178 0.000 0.789 62 G N -0.153 108.714 108.800 0.111 0.000 2.418 62 G HA2 -0.258 3.699 3.960 -0.005 0.000 0.217 62 G HA3 -0.258 3.699 3.960 -0.005 0.000 0.217 62 G C 1.456 176.365 174.900 0.016 0.000 1.158 62 G CA 0.623 45.808 45.100 0.143 0.000 0.771 62 G HN 0.238 nan 8.290 nan 0.000 0.545 63 L N -0.488 120.671 121.223 -0.108 0.000 2.046 63 L HA -0.003 4.334 4.340 -0.005 0.000 0.208 63 L C 2.540 179.468 176.870 0.097 0.000 1.077 63 L CA 1.408 56.175 54.840 -0.123 0.000 0.747 63 L CB -0.691 41.184 42.059 -0.306 0.000 0.896 63 L HN 0.250 nan 8.230 nan 0.000 0.432 64 Y N -0.793 119.493 120.300 -0.023 0.000 2.224 64 Y HA -0.163 4.385 4.550 -0.002 0.000 0.289 64 Y C 2.695 178.608 175.900 0.022 0.000 1.146 64 Y CA 1.016 59.120 58.100 0.005 0.000 1.182 64 Y CB -1.305 37.150 38.460 -0.007 0.000 0.983 64 Y HN 0.030 nan 8.280 nan 0.000 0.524 65 V N 0.287 120.299 119.914 0.163 0.000 2.287 65 V HA -0.326 3.791 4.120 -0.005 0.000 0.248 65 V C 2.387 178.521 176.094 0.066 0.000 1.053 65 V CA 1.899 64.257 62.300 0.096 0.000 1.027 65 V CB -0.774 31.082 31.823 0.056 0.000 0.646 65 V HN 0.306 nan 8.190 nan 0.000 0.447 66 I N 0.271 120.839 120.570 -0.004 0.000 2.127 66 I HA -0.291 3.876 4.170 -0.005 0.000 0.241 66 I C 2.403 178.545 176.117 0.042 0.000 1.075 66 I CA 2.303 63.464 61.300 -0.232 0.000 1.334 66 I CB -0.558 37.229 38.000 -0.354 0.000 1.040 66 I HN 0.409 nan 8.210 nan 0.000 0.405 67 D N 0.326 120.910 120.400 0.307 0.000 2.106 67 D HA -0.246 4.391 4.640 -0.005 0.000 0.191 67 D C 2.285 178.708 176.300 0.205 0.000 0.997 67 D CA 1.973 56.234 54.000 0.436 0.000 0.834 67 D CB -0.006 41.059 40.800 0.442 0.000 0.956 67 D HN 0.139 nan 8.370 nan 0.000 0.448 68 S N -1.274 114.499 115.700 0.122 0.000 2.368 68 S HA -0.084 4.383 4.470 -0.005 0.000 0.224 68 S C 2.121 176.735 174.600 0.022 0.000 1.029 68 S CA 0.994 59.228 58.200 0.055 0.000 0.988 68 S CB -0.422 62.800 63.200 0.037 0.000 0.838 68 S HN 0.344 nan 8.310 nan 0.000 0.462 69 I N 0.946 121.511 120.570 -0.009 0.000 2.142 69 I HA -0.145 4.022 4.170 -0.005 0.000 0.240 69 I C 2.293 178.351 176.117 -0.098 0.000 1.078 69 I CA 1.093 62.312 61.300 -0.135 0.000 1.343 69 I CB -0.447 37.397 38.000 -0.260 0.000 1.046 69 I HN 0.190 nan 8.210 nan 0.000 0.405 70 V N 0.775 120.685 119.914 -0.007 0.000 2.343 70 V HA -0.251 3.866 4.120 -0.005 0.000 0.247 70 V C 2.547 178.650 176.094 0.016 0.000 1.051 70 V CA 1.829 64.143 62.300 0.023 0.000 1.036 70 V CB -0.738 31.043 31.823 -0.071 0.000 0.654 70 V HN 0.364 nan 8.190 nan 0.000 0.451 71 R N -0.390 120.130 120.500 0.033 0.000 2.090 71 R HA -0.170 4.167 4.340 -0.005 0.000 0.228 71 R C 2.373 178.714 176.300 0.067 0.000 1.110 71 R CA 1.411 57.539 56.100 0.047 0.000 0.973 71 R CB -0.286 30.052 30.300 0.063 0.000 0.869 71 R HN 0.448 nan 8.270 nan 0.000 0.440 72 Q N 0.678 120.513 119.800 0.058 0.000 2.079 72 Q HA -0.099 4.238 4.340 -0.005 0.000 0.200 72 Q C 2.066 178.158 176.000 0.153 0.000 0.974 72 Q CA 1.948 57.800 55.803 0.081 0.000 0.840 72 Q CB -0.272 28.494 28.738 0.046 0.000 0.898 72 Q HN 0.128 nan 8.270 nan 0.000 0.430 73 S N -0.509 115.309 115.700 0.196 0.000 2.368 73 S HA -0.148 4.319 4.470 -0.005 0.000 0.225 73 S C 1.896 176.688 174.600 0.321 0.000 1.030 73 S CA 1.284 59.724 58.200 0.400 0.000 0.999 73 S CB -0.148 63.342 63.200 0.484 0.000 0.844 73 S HN 0.476 nan 8.310 nan 0.000 0.459 74 R N -0.683 119.923 120.500 0.176 0.000 2.105 74 R HA -0.115 4.222 4.340 -0.005 0.000 0.239 74 R C 2.395 178.756 176.300 0.101 0.000 1.135 74 R CA 1.761 57.926 56.100 0.108 0.000 0.967 74 R CB -0.560 29.764 30.300 0.040 0.000 0.861 74 R HN 0.611 nan 8.270 nan 0.000 0.442 75 H N 0.382 119.460 119.070 0.013 0.000 2.326 75 H HA -0.087 4.467 4.556 -0.003 0.000 0.301 75 H C 2.127 177.404 175.328 -0.084 0.000 1.081 75 H CA 1.909 57.941 56.048 -0.028 0.000 1.334 75 H CB 0.138 29.882 29.762 -0.031 0.000 1.385 75 H HN 0.146 nan 8.280 nan 0.000 0.504 76 Q N -1.287 118.431 119.800 -0.137 0.000 2.187 76 Q HA -0.039 4.298 4.340 -0.005 0.000 0.199 76 Q C 0.807 176.413 176.000 -0.656 0.000 0.957 76 Q CA 1.399 56.928 55.803 -0.457 0.000 0.857 76 Q CB 0.184 28.579 28.738 -0.573 0.000 0.929 76 Q HN 0.492 nan 8.270 nan 0.000 0.453 77 F N -1.021 118.908 119.950 -0.034 0.000 2.727 77 F HA 0.424 4.949 4.527 -0.004 0.000 0.302 77 F C 0.677 176.440 175.800 -0.062 0.000 1.107 77 F CA 0.457 58.429 58.000 -0.046 0.000 1.277 77 F CB 1.420 40.399 39.000 -0.035 0.000 1.079 77 F HN 0.084 nan 8.300 nan 0.000 0.594 78 G N 0.679 109.521 108.800 0.071 0.000 2.742 78 G HA2 -0.132 3.825 3.960 -0.005 0.000 0.686 78 G HA3 -0.132 3.825 3.960 -0.005 0.000 0.686 78 G C -0.003 174.913 174.900 0.028 0.000 1.220 78 G CA -0.694 44.418 45.100 0.020 0.000 0.783 78 G HN 0.117 nan 8.290 nan 0.000 0.646 79 Q N -0.028 119.773 119.800 0.002 0.000 2.124 79 Q HA -0.119 4.218 4.340 -0.005 0.000 0.202 79 Q C 2.235 178.216 176.000 -0.032 0.000 0.977 79 Q CA 1.689 57.484 55.803 -0.013 0.000 0.850 79 Q CB 0.147 28.875 28.738 -0.017 0.000 0.901 79 Q HN 0.778 nan 8.270 nan 0.000 0.429 80 E N 0.220 120.403 120.200 -0.028 0.000 2.358 80 E HA -0.113 4.233 4.350 -0.005 0.000 0.195 80 E C 1.211 177.779 176.600 -0.053 0.000 1.010 80 E CA 0.499 56.874 56.400 -0.041 0.000 0.856 80 E CB 0.397 30.078 29.700 -0.032 0.000 0.795 80 E HN 0.050 nan 8.360 nan 0.000 0.504 81 K N 0.917 121.295 120.400 -0.038 0.000 2.354 81 K HA 0.022 4.339 4.320 -0.005 0.000 0.194 81 K C 0.003 176.537 176.600 -0.111 0.000 1.045 81 K CA 0.070 56.321 56.287 -0.061 0.000 1.026 81 K CB -0.135 32.358 32.500 -0.012 0.000 0.866 81 K HN 0.096 nan 8.250 nan 0.000 0.530 82 D N 1.357 121.719 120.400 -0.062 0.000 2.531 82 D HA -0.069 4.568 4.640 -0.005 0.000 0.239 82 D C 1.202 177.369 176.300 -0.221 0.000 1.144 82 D CA 0.073 54.026 54.000 -0.078 0.000 0.869 82 D CB 1.011 41.811 40.800 -0.000 0.000 1.160 82 D HN -0.063 nan 8.370 nan 0.000 0.484 83 V N 1.714 121.376 119.914 -0.419 0.000 3.354 83 V HA 0.093 4.209 4.120 -0.005 0.000 0.258 83 V C 1.647 177.421 176.094 -0.534 0.000 1.159 83 V CA 0.482 62.372 62.300 -0.682 0.000 1.125 83 V CB -0.931 30.068 31.823 -1.373 0.000 0.774 83 V HN 0.457 nan 8.190 nan 0.000 0.464 84 F N 1.956 121.786 119.950 -0.200 0.000 2.149 84 F HA 0.302 4.827 4.527 -0.004 0.000 0.294 84 F C 2.754 178.609 175.800 0.092 0.000 1.095 84 F CA 1.698 59.681 58.000 -0.029 0.000 1.276 84 F CB -0.918 38.155 39.000 0.122 0.000 1.023 84 F HN 0.204 nan 8.300 nan 0.000 0.480 85 A N 0.445 123.337 122.820 0.121 0.000 1.877 85 A HA -0.120 4.197 4.320 -0.005 0.000 0.216 85 A C -0.205 177.396 177.584 0.028 0.000 1.186 85 A CA 1.689 53.626 52.037 -0.168 0.000 0.620 85 A CB -2.036 16.495 19.000 -0.781 0.000 0.822 85 A HN 0.214 nan 8.150 nan 0.000 0.443 86 P HA -0.174 nan 4.420 nan 0.000 0.215 86 P C 1.678 179.034 177.300 0.092 0.000 1.153 86 P CA 1.614 64.728 63.100 0.023 0.000 0.853 86 P CB -0.048 31.623 31.700 -0.049 0.000 0.788 87 R N -0.871 119.669 120.500 0.068 0.000 2.075 87 R HA -0.053 4.284 4.340 -0.005 0.000 0.232 87 R C 1.991 178.348 176.300 0.095 0.000 1.126 87 R CA 1.553 57.687 56.100 0.057 0.000 0.963 87 R CB -1.634 28.686 30.300 0.032 0.000 0.858 87 R HN 0.064 nan 8.270 nan 0.000 0.435 88 F N 0.389 120.488 119.950 0.249 0.000 2.269 88 F HA -0.103 4.421 4.527 -0.005 0.000 0.301 88 F C 2.400 178.364 175.800 0.274 0.000 1.082 88 F CA 1.448 59.622 58.000 0.290 0.000 1.360 88 F CB -0.465 38.770 39.000 0.391 0.000 1.041 88 F HN 0.004 nan 8.300 nan 0.000 0.512 89 S N 0.027 116.009 115.700 0.470 0.000 2.399 89 S HA -0.186 4.281 4.470 -0.005 0.000 0.231 89 S C 1.822 176.551 174.600 0.215 0.000 1.022 89 S CA 1.076 59.480 58.200 0.339 0.000 0.983 89 S CB -0.391 62.995 63.200 0.310 0.000 0.803 89 S HN 0.387 nan 8.310 nan 0.000 0.480 90 N N 2.625 121.433 118.700 0.180 0.000 2.036 90 N HA -0.064 4.673 4.740 -0.005 0.000 0.195 90 N C 0.746 176.330 175.510 0.123 0.000 1.037 90 N CA 1.160 54.282 53.050 0.121 0.000 0.855 90 N CB -0.471 38.066 38.487 0.083 0.000 1.033 90 N HN 0.332 nan 8.380 nan 0.000 0.423 91 N N 0.427 119.218 118.700 0.152 0.000 2.279 91 N HA 0.141 4.878 4.740 -0.005 0.000 0.226 91 N C 1.136 176.761 175.510 0.193 0.000 1.126 91 N CA -0.111 53.028 53.050 0.150 0.000 0.846 91 N CB 0.378 38.948 38.487 0.139 0.000 1.050 91 N HN 0.290 nan 8.380 nan 0.000 0.502 92 I N 0.525 121.221 120.570 0.209 0.000 2.361 92 I HA -0.198 3.969 4.170 -0.005 0.000 0.251 92 I C 1.566 177.846 176.117 0.272 0.000 1.133 92 I CA 0.843 62.301 61.300 0.263 0.000 1.413 92 I CB 0.233 38.339 38.000 0.178 0.000 1.073 92 I HN 0.018 nan 8.210 nan 0.000 0.424 93 I N 0.066 120.739 120.570 0.172 0.000 2.179 93 I HA -0.272 3.895 4.170 -0.005 0.000 0.242 93 I C 2.636 178.868 176.117 0.192 0.000 1.088 93 I CA 1.368 62.766 61.300 0.162 0.000 1.357 93 I CB -1.380 36.684 38.000 0.108 0.000 1.051 93 I HN 0.189 nan 8.210 nan 0.000 0.409 94 S N 0.528 116.323 115.700 0.158 0.000 2.359 94 S HA -0.178 4.289 4.470 -0.005 0.000 0.224 94 S C 2.036 176.718 174.600 0.137 0.000 1.035 94 S CA 2.056 60.336 58.200 0.133 0.000 1.018 94 S CB -0.328 62.938 63.200 0.110 0.000 0.876 94 S HN 0.505 nan 8.310 nan 0.000 0.448 95 T N 1.400 116.057 114.554 0.171 0.000 2.684 95 T HA -0.057 4.290 4.350 -0.005 0.000 0.267 95 T C 1.400 176.086 174.700 -0.023 0.000 1.036 95 T CA 1.310 63.471 62.100 0.102 0.000 1.148 95 T CB -0.427 68.541 68.868 0.168 0.000 0.863 95 T HN 0.325 nan 8.240 nan 0.000 0.436 96 F N 1.495 121.431 119.950 -0.023 0.000 2.259 96 F HA 0.024 4.548 4.527 -0.006 0.000 0.298 96 F C 2.673 178.449 175.800 -0.040 0.000 1.088 96 F CA 0.620 58.540 58.000 -0.134 0.000 1.358 96 F CB -0.560 38.375 39.000 -0.108 0.000 1.040 96 F HN 0.149 nan 8.300 nan 0.000 0.505 97 Q N 0.126 120.067 119.800 0.236 0.000 2.077 97 Q HA -0.248 4.089 4.340 -0.005 0.000 0.206 97 Q C 1.901 177.966 176.000 0.108 0.000 0.989 97 Q CA 1.762 57.686 55.803 0.201 0.000 0.853 97 Q CB -0.342 28.484 28.738 0.146 0.000 0.907 97 Q HN 0.384 nan 8.270 nan 0.000 0.418 98 N N 0.390 119.108 118.700 0.031 0.000 2.142 98 N HA -0.088 4.649 4.740 -0.005 0.000 0.186 98 N C 1.834 177.289 175.510 -0.091 0.000 1.023 98 N CA 0.864 53.901 53.050 -0.020 0.000 0.852 98 N CB -0.246 38.226 38.487 -0.024 0.000 0.998 98 N HN 0.210 nan 8.380 nan 0.000 0.424 99 L N -0.235 120.852 121.223 -0.227 0.000 2.079 99 L HA -0.165 4.172 4.340 -0.005 0.000 0.210 99 L C 1.437 178.150 176.870 -0.262 0.000 1.081 99 L CA 1.091 55.707 54.840 -0.374 0.000 0.752 99 L CB -0.418 41.177 42.059 -0.773 0.000 0.896 99 L HN 0.156 nan 8.230 nan 0.000 0.433 100 Y N -0.287 119.982 120.300 -0.051 0.000 2.578 100 Y HA -0.000 4.547 4.550 -0.005 0.000 0.297 100 Y C 1.838 177.722 175.900 -0.027 0.000 1.176 100 Y CA 0.215 58.303 58.100 -0.020 0.000 1.315 100 Y CB -0.471 38.006 38.460 0.028 0.000 1.031 100 Y HN 0.055 nan 8.280 nan 0.000 0.524 101 R N -0.069 120.476 120.500 0.075 0.000 2.363 101 R HA 0.109 4.446 4.340 -0.005 0.000 0.236 101 R C 0.523 176.820 176.300 -0.005 0.000 0.966 101 R CA 0.051 56.170 56.100 0.031 0.000 1.100 101 R CB -0.729 29.576 30.300 0.009 0.000 1.125 101 R HN 0.298 nan 8.270 nan 0.000 0.514 102 C N -0.353 118.943 119.300 -0.008 0.000 2.563 102 C HA 0.486 4.943 4.460 -0.005 0.000 0.358 102 C C -2.043 172.932 174.990 -0.024 0.000 1.336 102 C CA -2.288 56.707 59.018 -0.039 0.000 2.454 102 C CB 0.476 28.178 27.740 -0.063 0.000 2.448 102 C HN 0.104 nan 8.230 nan 0.000 0.670 103 P HA 0.216 nan 4.420 nan 0.000 0.268 103 P C 1.078 178.364 177.300 -0.023 0.000 1.208 103 P CA 0.744 63.822 63.100 -0.037 0.000 0.777 103 P CB 0.198 31.866 31.700 -0.053 0.000 0.875 104 G N 2.393 111.182 108.800 -0.019 0.000 2.505 104 G HA2 -0.303 3.654 3.960 -0.005 0.000 0.220 104 G HA3 -0.303 3.654 3.960 -0.005 0.000 0.220 104 G C 0.801 175.692 174.900 -0.015 0.000 1.145 104 G CA 1.212 46.303 45.100 -0.015 0.000 0.761 104 G HN 0.634 nan 8.290 nan 0.000 0.571 105 D N 0.145 120.531 120.400 -0.022 0.000 2.371 105 D HA 0.022 4.659 4.640 -0.005 0.000 0.221 105 D C 1.175 177.461 176.300 -0.023 0.000 0.986 105 D CA 0.703 54.690 54.000 -0.022 0.000 0.899 105 D CB -0.165 40.620 40.800 -0.025 0.000 0.902 105 D HN 0.184 nan 8.370 nan 0.000 0.530 106 D N 0.220 120.602 120.400 -0.030 0.000 2.348 106 D HA 0.021 4.658 4.640 -0.005 0.000 0.211 106 D C 1.597 177.888 176.300 -0.016 0.000 0.998 106 D CA 0.320 54.294 54.000 -0.044 0.000 0.873 106 D CB 0.099 40.851 40.800 -0.079 0.000 0.925 106 D HN 0.200 nan 8.370 nan 0.000 0.524 107 K N 0.447 120.862 120.400 0.024 0.000 2.074 107 K HA -0.138 4.178 4.320 -0.005 0.000 0.209 107 K C 2.100 178.743 176.600 0.072 0.000 1.048 107 K CA 1.533 57.874 56.287 0.090 0.000 0.926 107 K CB -0.105 32.439 32.500 0.073 0.000 0.713 107 K HN 0.136 nan 8.250 nan 0.000 0.444 108 S N 1.215 116.932 115.700 0.028 0.000 2.419 108 S HA -0.143 4.324 4.470 -0.005 0.000 0.233 108 S C 1.681 176.293 174.600 0.019 0.000 1.016 108 S CA 1.065 59.277 58.200 0.021 0.000 0.974 108 S CB -0.141 63.063 63.200 0.006 0.000 0.786 108 S HN 0.255 nan 8.310 nan 0.000 0.492 109 K N 0.922 121.326 120.400 0.007 0.000 2.155 109 K HA 0.175 4.492 4.320 -0.005 0.000 0.203 109 K C 2.007 178.598 176.600 -0.016 0.000 1.052 109 K CA 1.296 57.587 56.287 0.007 0.000 0.948 109 K CB -0.373 32.115 32.500 -0.021 0.000 0.728 109 K HN 0.424 nan 8.250 nan 0.000 0.448 110 I N 0.671 121.219 120.570 -0.036 0.000 2.202 110 I HA -0.251 3.916 4.170 -0.005 0.000 0.242 110 I C 2.177 178.293 176.117 -0.001 0.000 1.091 110 I CA 1.036 62.303 61.300 -0.056 0.000 1.368 110 I CB -0.291 37.678 38.000 -0.053 0.000 1.058 110 I HN -0.088 nan 8.210 nan 0.000 0.410 111 V N 0.856 120.805 119.914 0.059 0.000 2.427 111 V HA -0.266 3.851 4.120 -0.005 0.000 0.248 111 V C 2.632 178.715 176.094 -0.019 0.000 1.051 111 V CA 1.766 64.091 62.300 0.042 0.000 1.048 111 V CB -0.820 31.037 31.823 0.056 0.000 0.666 111 V HN 0.405 nan 8.190 nan 0.000 0.456 112 R N 0.006 120.496 120.500 -0.017 0.000 2.096 112 R HA -0.177 4.160 4.340 -0.005 0.000 0.240 112 R C 2.237 178.486 176.300 -0.085 0.000 1.139 112 R CA 2.074 58.158 56.100 -0.027 0.000 0.952 112 R CB -0.403 29.897 30.300 0.000 0.000 0.854 112 R HN 0.397 nan 8.270 nan 0.000 0.436 113 V N 1.431 121.254 119.914 -0.151 0.000 2.295 113 V HA -0.270 3.847 4.120 -0.005 0.000 0.246 113 V C 2.439 178.172 176.094 -0.602 0.000 1.049 113 V CA 1.833 63.903 62.300 -0.383 0.000 1.024 113 V CB -0.447 31.103 31.823 -0.455 0.000 0.648 113 V HN 0.353 nan 8.190 nan 0.000 0.447 114 L N 0.135 121.103 121.223 -0.425 0.000 2.012 114 L HA -0.213 4.123 4.340 -0.005 0.000 0.210 114 L C 2.501 179.344 176.870 -0.045 0.000 1.073 114 L CA 1.675 56.362 54.840 -0.254 0.000 0.748 114 L CB -0.767 41.214 42.059 -0.131 0.000 0.891 114 L HN 0.383 nan 8.230 nan 0.000 0.431 115 N N 0.003 118.681 118.700 -0.037 0.000 2.166 115 N HA -0.143 4.594 4.740 -0.005 0.000 0.186 115 N C 1.920 177.468 175.510 0.063 0.000 1.019 115 N CA 1.182 54.246 53.050 0.023 0.000 0.856 115 N CB -0.281 38.213 38.487 0.012 0.000 0.993 115 N HN 0.278 nan 8.380 nan 0.000 0.426 116 L N -0.882 120.365 121.223 0.039 0.000 2.056 116 L HA -0.124 4.212 4.340 -0.005 0.000 0.207 116 L C 2.129 179.167 176.870 0.280 0.000 1.078 116 L CA 0.760 55.666 54.840 0.111 0.000 0.749 116 L CB -0.321 41.779 42.059 0.069 0.000 0.901 116 L HN 0.222 nan 8.230 nan 0.000 0.433 117 W N 0.391 121.758 121.300 0.112 0.000 2.338 117 W HA -0.216 4.439 4.660 -0.007 0.000 0.304 117 W C 2.696 179.296 176.519 0.134 0.000 1.212 117 W CA 1.162 58.608 57.345 0.167 0.000 1.264 117 W CB -0.954 28.649 29.460 0.238 0.000 1.142 117 W HN 0.291 nan 8.180 nan 0.000 0.512 118 Q N 0.691 120.690 119.800 0.331 0.000 2.020 118 Q HA -0.205 4.132 4.340 -0.005 0.000 0.202 118 Q C 2.405 178.495 176.000 0.150 0.000 0.982 118 Q CA 2.153 58.076 55.803 0.201 0.000 0.838 118 Q CB -0.407 28.414 28.738 0.138 0.000 0.899 118 Q HN 0.095 nan 8.270 nan 0.000 0.423 119 K N 0.003 120.484 120.400 0.135 0.000 2.097 119 K HA -0.155 4.162 4.320 -0.005 0.000 0.206 119 K C 0.604 177.262 176.600 0.098 0.000 1.049 119 K CA 1.751 58.097 56.287 0.097 0.000 0.933 119 K CB -0.030 32.519 32.500 0.082 0.000 0.717 119 K HN 0.331 nan 8.250 nan 0.000 0.442 120 N N 0.655 119.433 118.700 0.130 0.000 2.230 120 N HA 0.054 4.791 4.740 -0.005 0.000 0.202 120 N C -0.770 174.797 175.510 0.095 0.000 1.119 120 N CA -0.151 52.966 53.050 0.110 0.000 0.851 120 N CB 0.468 39.032 38.487 0.128 0.000 0.990 120 N HN 0.152 nan 8.380 nan 0.000 0.497 121 N N 0.007 118.771 118.700 0.107 0.000 2.735 121 N HA -0.151 4.586 4.740 -0.005 0.000 0.248 121 N C 0.672 176.199 175.510 0.028 0.000 1.083 121 N CA 0.276 53.371 53.050 0.075 0.000 0.703 121 N CB -1.377 37.136 38.487 0.043 0.000 1.005 121 N HN 0.112 nan 8.380 nan 0.000 0.550 122 V N -1.541 118.401 119.914 0.047 0.000 2.358 122 V HA -0.061 4.056 4.120 -0.005 0.000 0.246 122 V C 0.992 176.851 176.094 -0.391 0.000 1.047 122 V CA 1.744 63.952 62.300 -0.153 0.000 1.035 122 V CB -0.246 31.481 31.823 -0.160 0.000 0.658 122 V HN 0.247 nan 8.190 nan 0.000 0.452 123 F N -0.965 118.902 119.950 -0.138 0.000 2.579 123 F HA 0.506 5.029 4.527 -0.006 0.000 0.324 123 F C 0.399 176.195 175.800 -0.007 0.000 1.058 123 F CA -1.439 56.501 58.000 -0.100 0.000 0.944 123 F CB 1.156 40.082 39.000 -0.123 0.000 1.245 123 F HN -0.257 nan 8.300 nan 0.000 0.477 124 K N 0.308 120.819 120.400 0.184 0.000 2.436 124 K HA 0.080 4.397 4.320 -0.005 0.000 0.275 124 K C 0.998 177.676 176.600 0.129 0.000 0.999 124 K CA -0.008 56.349 56.287 0.118 0.000 0.980 124 K CB 0.816 33.367 32.500 0.085 0.000 0.919 124 K HN 0.624 nan 8.250 nan 0.000 0.484 125 S N 1.990 117.748 115.700 0.097 0.000 2.383 125 S HA -0.203 4.264 4.470 -0.005 0.000 0.229 125 S C 1.733 176.373 174.600 0.066 0.000 1.030 125 S CA 1.478 59.729 58.200 0.085 0.000 1.002 125 S CB -0.073 63.167 63.200 0.066 0.000 0.829 125 S HN 0.698 nan 8.310 nan 0.000 0.467 126 E N -0.080 120.155 120.200 0.058 0.000 2.160 126 E HA -0.148 4.199 4.350 -0.005 0.000 0.195 126 E C 1.629 178.256 176.600 0.044 0.000 0.991 126 E CA 1.176 57.603 56.400 0.045 0.000 0.810 126 E CB 0.002 29.727 29.700 0.043 0.000 0.742 126 E HN 0.441 nan 8.360 nan 0.000 0.466 127 I N 0.438 121.045 120.570 0.062 0.000 2.480 127 I HA -0.148 4.018 4.170 -0.005 0.000 0.251 127 I C 2.247 178.361 176.117 -0.005 0.000 1.124 127 I CA 0.857 62.186 61.300 0.048 0.000 1.444 127 I CB -0.687 37.377 38.000 0.107 0.000 1.098 127 I HN 0.210 nan 8.210 nan 0.000 0.428 128 I N 0.304 120.889 120.570 0.024 0.000 2.353 128 I HA -0.265 3.902 4.170 -0.005 0.000 0.248 128 I C 2.594 178.691 176.117 -0.033 0.000 1.119 128 I CA 0.792 62.086 61.300 -0.011 0.000 1.417 128 I CB -0.223 37.829 38.000 0.087 0.000 1.078 128 I HN 0.184 nan 8.210 nan 0.000 0.421 129 Q N 1.485 121.285 119.800 0.001 0.000 2.061 129 Q HA -0.167 4.170 4.340 -0.005 0.000 0.204 129 Q C -0.637 175.356 176.000 -0.011 0.000 0.984 129 Q CA 2.213 58.017 55.803 0.002 0.000 0.846 129 Q CB -1.349 27.398 28.738 0.015 0.000 0.902 129 Q HN 0.257 nan 8.270 nan 0.000 0.421 130 P HA -0.119 nan 4.420 nan 0.000 0.218 130 P C 0.844 178.133 177.300 -0.018 0.000 1.149 130 P CA 1.130 64.225 63.100 -0.009 0.000 0.817 130 P CB -0.110 31.589 31.700 -0.001 0.000 0.785 131 L N -1.759 119.416 121.223 -0.080 0.000 2.056 131 L HA -0.130 4.207 4.340 -0.005 0.000 0.207 131 L C 2.439 179.317 176.870 0.014 0.000 1.078 131 L CA 1.227 55.994 54.840 -0.122 0.000 0.749 131 L CB -1.083 40.646 42.059 -0.551 0.000 0.901 131 L HN -0.047 nan 8.230 nan 0.000 0.433 132 L N -0.320 120.893 121.223 -0.017 0.000 2.056 132 L HA -0.205 4.131 4.340 -0.005 0.000 0.207 132 L C 2.281 179.155 176.870 0.006 0.000 1.078 132 L CA 1.031 55.882 54.840 0.018 0.000 0.749 132 L CB -0.596 41.468 42.059 0.008 0.000 0.901 132 L HN 0.255 nan 8.230 nan 0.000 0.433 133 D N -0.334 120.066 120.400 0.000 0.000 2.117 133 D HA -0.242 4.395 4.640 -0.005 0.000 0.197 133 D C 2.160 178.444 176.300 -0.027 0.000 0.987 133 D CA 1.236 55.233 54.000 -0.004 0.000 0.829 133 D CB -0.134 40.667 40.800 0.001 0.000 0.961 133 D HN 0.252 nan 8.370 nan 0.000 0.460 134 M N 0.578 120.162 119.600 -0.027 0.000 2.082 134 M HA -0.247 4.230 4.480 -0.005 0.000 0.258 134 M C 2.051 178.160 176.300 -0.318 0.000 1.069 134 M CA 1.932 57.178 55.300 -0.090 0.000 1.102 134 M CB 0.027 32.664 32.600 0.062 0.000 1.336 134 M HN 0.039 nan 8.290 nan 0.000 0.404 135 A N -0.067 122.547 122.820 -0.345 0.000 1.883 135 A HA -0.112 4.205 4.320 -0.005 0.000 0.217 135 A C 2.260 179.709 177.584 -0.226 0.000 1.186 135 A CA 2.091 53.864 52.037 -0.440 0.000 0.624 135 A CB -1.223 17.713 19.000 -0.106 0.000 0.822 135 A HN 0.654 nan 8.150 nan 0.000 0.444 136 A N -0.304 122.457 122.820 -0.099 0.000 1.898 136 A HA 0.205 4.522 4.320 -0.005 0.000 0.216 136 A C 2.492 180.098 177.584 0.038 0.000 1.181 136 A CA 1.968 53.992 52.037 -0.021 0.000 0.620 136 A CB -0.997 18.033 19.000 0.051 0.000 0.819 136 A HN 1.097 nan 8.150 nan 0.000 0.442 137 A N -0.279 122.551 122.820 0.016 0.000 1.972 137 A HA -0.041 4.276 4.320 -0.005 0.000 0.219 137 A C 2.097 179.681 177.584 -0.001 0.000 1.169 137 A CA 1.416 53.481 52.037 0.048 0.000 0.635 137 A CB -0.578 18.421 19.000 -0.001 0.000 0.810 137 A HN 0.480 nan 8.150 nan 0.000 0.446 138 L N -0.434 120.728 121.223 -0.101 0.000 2.191 138 L HA -0.132 4.204 4.340 -0.005 0.000 0.212 138 L C 1.996 178.803 176.870 -0.106 0.000 1.103 138 L CA 0.939 55.707 54.840 -0.120 0.000 0.769 138 L CB -0.342 41.590 42.059 -0.212 0.000 0.908 138 L HN 0.358 nan 8.230 nan 0.000 0.438 139 E N -1.391 118.720 120.200 -0.149 0.000 2.481 139 E HA 0.048 4.395 4.350 -0.005 0.000 0.195 139 E C 0.388 176.792 176.600 -0.326 0.000 1.047 139 E CA 0.398 56.656 56.400 -0.237 0.000 0.867 139 E CB 0.123 29.639 29.700 -0.306 0.000 0.858 139 E HN 0.491 nan 8.360 nan 0.000 0.513 140 H N 0.000 119.044 119.070 -0.044 0.000 2.539 140 H HA 0.000 4.553 4.556 -0.005 0.000 0.296 140 H CA 0.000 56.029 56.048 -0.032 0.000 1.023 140 H CB 0.000 29.744 29.762 -0.031 0.000 1.292 140 H HN 0.000 nan 8.280 nan 0.000 0.496