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 3m38_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDIHI RLFKSHPETL EKHDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTELT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFESEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE YQG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.075 176.094 -0.031 0.000 1.182 1 V CA 0.000 62.331 62.300 0.051 0.000 1.235 1 V CB 0.000 31.910 31.823 0.145 0.000 1.184 2 L N 1.659 122.839 121.223 -0.071 0.000 2.333 2 L HA 0.777 5.122 4.340 0.008 0.000 0.269 2 L C 0.292 177.088 176.870 -0.124 0.000 1.010 2 L CA 0.287 54.941 54.840 -0.310 0.000 0.818 2 L CB 1.856 43.278 42.059 -1.062 0.000 1.306 2 L HN 0.824 nan 8.230 nan 0.000 0.430 3 S N -0.194 115.437 115.700 -0.116 0.000 2.600 3 S HA 0.148 4.623 4.470 0.008 0.000 0.265 3 S C 0.979 175.633 174.600 0.090 0.000 1.325 3 S CA -0.175 58.027 58.200 0.004 0.000 1.002 3 S CB 0.904 64.096 63.200 -0.014 0.000 0.921 3 S HN 0.647 nan 8.310 nan 0.000 0.554 4 E N 1.717 122.008 120.200 0.153 0.000 2.085 4 E HA -0.067 4.288 4.350 0.008 0.000 0.194 4 E C 2.024 178.714 176.600 0.150 0.000 0.994 4 E CA 2.043 58.564 56.400 0.202 0.000 0.801 4 E CB -1.202 28.573 29.700 0.125 0.000 0.743 4 E HN 0.849 nan 8.360 nan 0.000 0.453 5 G N 0.051 108.894 108.800 0.071 0.000 2.422 5 G HA2 -0.274 3.691 3.960 0.008 0.000 0.218 5 G HA3 -0.274 3.691 3.960 0.008 0.000 0.218 5 G C 1.507 176.422 174.900 0.024 0.000 1.146 5 G CA 0.802 45.928 45.100 0.042 0.000 0.769 5 G HN 0.373 nan 8.290 nan 0.000 0.547 6 E N -0.396 119.782 120.200 -0.037 0.000 2.072 6 E HA -0.123 4.232 4.350 0.008 0.000 0.191 6 E C 2.175 178.717 176.600 -0.097 0.000 0.985 6 E CA 0.819 57.144 56.400 -0.125 0.000 0.801 6 E CB -0.194 29.341 29.700 -0.275 0.000 0.750 6 E HN 0.714 nan 8.360 nan 0.000 0.452 7 W N 1.389 122.706 121.300 0.028 0.000 2.358 7 W HA -0.182 4.484 4.660 0.009 0.000 0.303 7 W C 2.440 178.985 176.519 0.044 0.000 1.208 7 W CA 0.696 58.059 57.345 0.030 0.000 1.274 7 W CB -0.089 29.380 29.460 0.015 0.000 1.138 7 W HN 0.120 nan 8.180 nan 0.000 0.515 8 Q N 0.177 120.137 119.800 0.266 0.000 2.135 8 Q HA -0.221 4.124 4.340 0.008 0.000 0.204 8 Q C 2.123 178.232 176.000 0.182 0.000 0.981 8 Q CA 1.568 57.483 55.803 0.187 0.000 0.856 8 Q CB -0.577 28.230 28.738 0.117 0.000 0.902 8 Q HN 0.425 nan 8.270 nan 0.000 0.425 9 L N -0.509 120.800 121.223 0.143 0.000 2.093 9 L HA -0.157 4.188 4.340 0.008 0.000 0.208 9 L C 2.304 179.313 176.870 0.231 0.000 1.085 9 L CA 0.553 55.485 54.840 0.155 0.000 0.755 9 L CB -0.365 41.742 42.059 0.080 0.000 0.904 9 L HN 0.072 nan 8.230 nan 0.000 0.435 10 V N 0.253 120.294 119.914 0.212 0.000 2.295 10 V HA -0.287 3.838 4.120 0.008 0.000 0.246 10 V C 2.317 178.583 176.094 0.287 0.000 1.049 10 V CA 1.739 64.192 62.300 0.256 0.000 1.024 10 V CB -0.365 31.612 31.823 0.258 0.000 0.648 10 V HN 0.364 nan 8.190 nan 0.000 0.447 11 L N -0.786 120.598 121.223 0.269 0.000 2.217 11 L HA -0.128 4.217 4.340 0.008 0.000 0.211 11 L C 2.498 179.496 176.870 0.214 0.000 1.107 11 L CA 1.486 56.465 54.840 0.231 0.000 0.783 11 L CB -0.804 41.359 42.059 0.173 0.000 0.919 11 L HN 0.458 nan 8.230 nan 0.000 0.442 12 H N 0.509 119.657 119.070 0.129 0.000 2.321 12 H HA -0.161 4.400 4.556 0.008 0.000 0.300 12 H C 2.122 177.480 175.328 0.050 0.000 1.087 12 H CA 2.152 58.248 56.048 0.080 0.000 1.319 12 H CB 0.063 29.868 29.762 0.071 0.000 1.379 12 H HN 0.143 nan 8.280 nan 0.000 0.501 13 V N -1.074 118.891 119.914 0.085 0.000 2.871 13 V HA -0.096 4.029 4.120 0.008 0.000 0.256 13 V C 2.125 178.118 176.094 -0.168 0.000 1.082 13 V CA 1.288 63.526 62.300 -0.104 0.000 1.105 13 V CB -0.696 31.150 31.823 0.039 0.000 0.713 13 V HN 0.612 nan 8.190 nan 0.000 0.473 14 W N 1.001 122.209 121.300 -0.153 0.000 2.402 14 W HA -0.080 4.585 4.660 0.008 0.000 0.286 14 W C 2.402 178.790 176.519 -0.218 0.000 1.221 14 W CA 1.904 59.143 57.345 -0.177 0.000 1.257 14 W CB -0.151 29.255 29.460 -0.090 0.000 1.120 14 W HN 0.461 nan 8.180 nan 0.000 0.551 15 A N 0.693 123.460 122.820 -0.089 0.000 2.019 15 A HA -0.206 4.119 4.320 0.008 0.000 0.219 15 A C 1.969 179.369 177.584 -0.306 0.000 1.164 15 A CA 1.436 53.373 52.037 -0.165 0.000 0.644 15 A CB -0.544 18.389 19.000 -0.111 0.000 0.805 15 A HN 0.114 nan 8.150 nan 0.000 0.449 16 K N -0.314 119.827 120.400 -0.432 0.000 2.103 16 K HA -0.016 4.309 4.320 0.008 0.000 0.204 16 K C 1.918 178.178 176.600 -0.568 0.000 1.052 16 K CA 1.150 57.142 56.287 -0.492 0.000 0.945 16 K CB -0.700 31.339 32.500 -0.768 0.000 0.722 16 K HN 0.358 nan 8.250 nan 0.000 0.443 17 V N 1.991 121.392 119.914 -0.856 0.000 2.407 17 V HA -0.199 3.926 4.120 0.008 0.000 0.248 17 V C 1.918 177.447 176.094 -0.942 0.000 1.055 17 V CA 1.662 63.161 62.300 -1.335 0.000 1.049 17 V CB -0.427 30.345 31.823 -1.750 0.000 0.662 17 V HN 0.365 nan 8.190 nan 0.000 0.455 18 E N -0.084 119.731 120.200 -0.642 0.000 2.478 18 E HA -0.040 4.315 4.350 0.008 0.000 0.198 18 E C 2.060 178.529 176.600 -0.218 0.000 1.046 18 E CA 0.720 56.906 56.400 -0.357 0.000 0.870 18 E CB -0.137 29.440 29.700 -0.205 0.000 0.818 18 E HN 0.615 nan 8.360 nan 0.000 0.527 19 A N 1.201 123.898 122.820 -0.204 0.000 2.167 19 A HA -0.087 4.238 4.320 0.008 0.000 0.214 19 A C 0.778 178.331 177.584 -0.052 0.000 1.151 19 A CA 0.775 52.755 52.037 -0.095 0.000 0.735 19 A CB 0.349 19.315 19.000 -0.055 0.000 0.802 19 A HN 0.101 nan 8.150 nan 0.000 0.467 20 D N -1.511 118.846 120.400 -0.071 0.000 3.250 20 D HA 0.183 4.828 4.640 0.008 0.000 0.252 20 D C 0.601 176.909 176.300 0.014 0.000 1.342 20 D CA -0.173 53.839 54.000 0.021 0.000 0.807 20 D CB -0.087 40.777 40.800 0.106 0.000 1.449 20 D HN -0.135 nan 8.370 nan 0.000 0.610 21 V N 1.216 121.072 119.914 -0.096 0.000 2.343 21 V HA -0.174 3.951 4.120 0.008 0.000 0.247 21 V C 2.691 178.773 176.094 -0.021 0.000 1.051 21 V CA 2.189 64.411 62.300 -0.129 0.000 1.036 21 V CB -0.776 30.985 31.823 -0.103 0.000 0.654 21 V HN 0.542 nan 8.190 nan 0.000 0.451 22 A N 0.795 123.616 122.820 0.002 0.000 1.873 22 A HA -0.174 4.151 4.320 0.008 0.000 0.218 22 A C 2.445 180.042 177.584 0.022 0.000 1.193 22 A CA 2.303 54.349 52.037 0.014 0.000 0.629 22 A CB -1.375 17.629 19.000 0.008 0.000 0.826 22 A HN 0.535 nan 8.150 nan 0.000 0.447 23 G N -1.641 107.179 108.800 0.032 0.000 2.402 23 G HA2 -0.210 3.755 3.960 0.008 0.000 0.216 23 G HA3 -0.210 3.755 3.960 0.008 0.000 0.216 23 G C 1.463 176.349 174.900 -0.023 0.000 1.162 23 G CA 0.992 46.088 45.100 -0.006 0.000 0.777 23 G HN 0.756 nan 8.290 nan 0.000 0.539 24 H N 0.486 119.495 119.070 -0.102 0.000 2.353 24 H HA -0.092 4.469 4.556 0.008 0.000 0.300 24 H C 2.950 178.212 175.328 -0.111 0.000 1.090 24 H CA 1.066 57.039 56.048 -0.124 0.000 1.327 24 H CB -0.313 29.335 29.762 -0.190 0.000 1.383 24 H HN 0.411 nan 8.280 nan 0.000 0.508 25 G N 0.614 109.439 108.800 0.043 0.000 2.418 25 G HA2 -0.257 3.708 3.960 0.008 0.000 0.217 25 G HA3 -0.257 3.708 3.960 0.008 0.000 0.217 25 G C 1.603 176.516 174.900 0.022 0.000 1.158 25 G CA 0.542 45.644 45.100 0.003 0.000 0.771 25 G HN 0.418 nan 8.290 nan 0.000 0.545 26 Q N 0.051 119.863 119.800 0.019 0.000 2.050 26 Q HA -0.100 4.244 4.340 0.008 0.000 0.202 26 Q C 2.254 178.237 176.000 -0.028 0.000 0.980 26 Q CA 1.422 57.228 55.803 0.004 0.000 0.840 26 Q CB -0.099 28.625 28.738 -0.023 0.000 0.898 26 Q HN 0.320 nan 8.270 nan 0.000 0.424 27 D N 0.526 120.892 120.400 -0.056 0.000 2.117 27 D HA -0.121 4.524 4.640 0.008 0.000 0.197 27 D C 1.806 178.063 176.300 -0.071 0.000 0.987 27 D CA 0.927 54.886 54.000 -0.067 0.000 0.829 27 D CB -0.128 40.609 40.800 -0.104 0.000 0.961 27 D HN 0.229 nan 8.370 nan 0.000 0.460 28 I N 0.085 120.594 120.570 -0.102 0.000 2.179 28 I HA -0.278 3.897 4.170 0.008 0.000 0.242 28 I C 2.130 178.082 176.117 -0.275 0.000 1.088 28 I CA 1.271 62.474 61.300 -0.162 0.000 1.357 28 I CB -0.210 37.672 38.000 -0.196 0.000 1.051 28 I HN 0.088 nan 8.210 nan 0.000 0.409 29 H N 0.108 119.021 119.070 -0.261 0.000 2.389 29 H HA -0.068 4.493 4.556 0.007 0.000 0.299 29 H C 2.306 177.268 175.328 -0.611 0.000 1.081 29 H CA 1.428 57.118 56.048 -0.597 0.000 1.345 29 H CB 0.108 29.551 29.762 -0.532 0.000 1.393 29 H HN 0.231 nan 8.280 nan 0.000 0.520 30 I N 0.163 120.655 120.570 -0.130 0.000 2.226 30 I HA -0.259 3.916 4.170 0.008 0.000 0.245 30 I C 2.585 178.672 176.117 -0.049 0.000 1.100 30 I CA 1.079 62.364 61.300 -0.026 0.000 1.374 30 I CB -0.063 37.936 38.000 -0.002 0.000 1.057 30 I HN 0.137 nan 8.210 nan 0.000 0.413 31 R N 1.338 121.787 120.500 -0.085 0.000 2.073 31 R HA -0.195 4.150 4.340 0.008 0.000 0.234 31 R C 2.155 178.391 176.300 -0.106 0.000 1.134 31 R CA 1.629 57.672 56.100 -0.096 0.000 0.952 31 R CB -0.851 29.404 30.300 -0.075 0.000 0.850 31 R HN 0.260 nan 8.270 nan 0.000 0.433 32 L N -0.266 120.874 121.223 -0.138 0.000 2.012 32 L HA -0.079 4.266 4.340 0.008 0.000 0.210 32 L C 1.801 178.697 176.870 0.044 0.000 1.073 32 L CA 1.832 56.627 54.840 -0.073 0.000 0.748 32 L CB -0.660 41.296 42.059 -0.173 0.000 0.891 32 L HN 0.161 nan 8.230 nan 0.000 0.431 33 F N 0.157 120.141 119.950 0.056 0.000 2.234 33 F HA -0.091 4.440 4.527 0.007 0.000 0.299 33 F C 2.284 178.068 175.800 -0.026 0.000 1.087 33 F CA 1.101 59.125 58.000 0.039 0.000 1.340 33 F CB -0.973 38.059 39.000 0.054 0.000 1.031 33 F HN 0.138 nan 8.300 nan 0.000 0.500 34 K N -0.145 120.320 120.400 0.109 0.000 2.025 34 K HA -0.075 4.250 4.320 0.008 0.000 0.207 34 K C 2.187 178.720 176.600 -0.112 0.000 1.049 34 K CA 1.640 57.925 56.287 -0.004 0.000 0.933 34 K CB -0.526 31.950 32.500 -0.040 0.000 0.714 34 K HN 0.012 nan 8.250 nan 0.000 0.438 35 S N 0.043 115.618 115.700 -0.207 0.000 2.387 35 S HA -0.068 4.407 4.470 0.008 0.000 0.226 35 S C 0.163 174.312 174.600 -0.752 0.000 1.026 35 S CA 0.961 58.876 58.200 -0.475 0.000 0.972 35 S CB -0.106 62.780 63.200 -0.523 0.000 0.814 35 S HN 0.367 nan 8.310 nan 0.000 0.477 36 H N -0.505 118.434 119.070 -0.219 0.000 2.488 36 H HA 0.267 4.828 4.556 0.008 0.000 0.237 36 H C -2.369 172.884 175.328 -0.124 0.000 1.395 36 H CA -1.476 54.378 56.048 -0.324 0.000 1.491 36 H CB 1.150 30.496 29.762 -0.693 0.000 1.567 36 H HN 0.085 nan 8.280 nan 0.000 0.508 37 P HA -0.194 nan 4.420 nan 0.000 0.225 37 P C 1.582 178.915 177.300 0.055 0.000 1.148 37 P CA 0.895 64.025 63.100 0.050 0.000 0.779 37 P CB 0.443 32.152 31.700 0.015 0.000 0.780 38 E N -0.555 119.673 120.200 0.046 0.000 2.204 38 E HA -0.140 4.214 4.350 0.008 0.000 0.195 38 E C 1.174 177.809 176.600 0.058 0.000 0.990 38 E CA 1.392 57.837 56.400 0.077 0.000 0.821 38 E CB -1.657 28.130 29.700 0.146 0.000 0.750 38 E HN 0.137 nan 8.360 nan 0.000 0.477 39 T N 1.669 116.199 114.554 -0.041 0.000 2.833 39 T HA -0.115 4.240 4.350 0.008 0.000 0.269 39 T C 1.676 176.563 174.700 0.311 0.000 1.054 39 T CA 1.137 63.272 62.100 0.058 0.000 1.135 39 T CB -0.262 68.713 68.868 0.179 0.000 0.869 39 T HN 0.084 nan 8.240 nan 0.000 0.466 40 L N 1.868 123.185 121.223 0.157 0.000 2.191 40 L HA -0.022 4.323 4.340 0.008 0.000 0.212 40 L C 2.170 179.024 176.870 -0.027 0.000 1.103 40 L CA 1.631 56.360 54.840 -0.186 0.000 0.769 40 L CB -0.688 41.115 42.059 -0.428 0.000 0.908 40 L HN 0.278 nan 8.230 nan 0.000 0.438 41 E N -0.641 119.584 120.200 0.041 0.000 2.265 41 E HA -0.184 4.171 4.350 0.008 0.000 0.196 41 E C 1.419 178.038 176.600 0.031 0.000 0.996 41 E CA 0.552 56.976 56.400 0.038 0.000 0.832 41 E CB -0.147 29.596 29.700 0.072 0.000 0.756 41 E HN 0.459 nan 8.360 nan 0.000 0.491 42 K N 0.679 121.111 120.400 0.054 0.000 2.487 42 K HA 0.030 4.355 4.320 0.008 0.000 0.192 42 K C -0.022 176.385 176.600 -0.322 0.000 1.027 42 K CA 0.370 56.612 56.287 -0.075 0.000 1.054 42 K CB -0.007 32.489 32.500 -0.006 0.000 0.824 42 K HN 0.274 nan 8.250 nan 0.000 0.510 43 H N 0.577 119.596 119.070 -0.085 0.000 2.697 43 H HA 0.143 4.704 4.556 0.008 0.000 0.270 43 H C 0.447 175.588 175.328 -0.312 0.000 1.188 43 H CA -0.343 55.542 56.048 -0.270 0.000 1.322 43 H CB 0.956 30.578 29.762 -0.235 0.000 1.405 43 H HN -0.036 nan 8.280 nan 0.000 0.502 44 D N 1.984 122.263 120.400 -0.202 0.000 2.178 44 D HA -0.121 4.524 4.640 0.008 0.000 0.201 44 D C 1.362 177.583 176.300 -0.133 0.000 0.980 44 D CA 1.103 55.020 54.000 -0.138 0.000 0.842 44 D CB 0.397 41.127 40.800 -0.117 0.000 0.948 44 D HN 0.619 nan 8.370 nan 0.000 0.472 45 R N -0.875 119.457 120.500 -0.281 0.000 2.359 45 R HA 0.140 4.485 4.340 0.008 0.000 0.231 45 R C 0.778 177.130 176.300 0.086 0.000 0.913 45 R CA 0.104 56.130 56.100 -0.123 0.000 1.075 45 R CB -0.103 30.094 30.300 -0.171 0.000 1.087 45 R HN 0.017 nan 8.270 nan 0.000 0.515 46 F N 0.803 120.758 119.950 0.008 0.000 2.706 46 F HA 0.381 4.913 4.527 0.008 0.000 0.308 46 F C 1.556 177.243 175.800 -0.189 0.000 1.095 46 F CA -0.957 56.960 58.000 -0.138 0.000 1.244 46 F CB 0.174 39.034 39.000 -0.234 0.000 1.063 46 F HN -0.129 nan 8.300 nan 0.000 0.582 47 K N 0.425 120.865 120.400 0.065 0.000 2.211 47 K HA -0.133 4.192 4.320 0.008 0.000 0.203 47 K C 1.780 178.406 176.600 0.043 0.000 1.050 47 K CA 1.190 57.480 56.287 0.005 0.000 0.945 47 K CB -0.367 32.140 32.500 0.012 0.000 0.732 47 K HN 0.443 nan 8.250 nan 0.000 0.451 48 H N -0.619 118.453 119.070 0.004 0.000 2.547 48 H HA 0.026 4.587 4.556 0.008 0.000 0.266 48 H C 0.208 175.543 175.328 0.011 0.000 0.988 48 H CA -0.098 55.953 56.048 0.005 0.000 1.147 48 H CB -0.170 29.598 29.762 0.010 0.000 1.365 48 H HN -0.085 nan 8.280 nan 0.000 0.589 49 L N 2.939 123.943 121.223 -0.365 0.000 2.404 49 L HA 0.093 4.438 4.340 0.008 0.000 0.277 49 L C 0.978 177.774 176.870 -0.123 0.000 1.184 49 L CA 0.082 54.748 54.840 -0.291 0.000 1.013 49 L CB 0.939 42.831 42.059 -0.279 0.000 1.318 49 L HN 0.026 nan 8.230 nan 0.000 0.435 50 K N 0.252 120.610 120.400 -0.070 0.000 2.418 50 K HA 0.131 4.455 4.320 0.008 0.000 0.195 50 K C 0.834 177.420 176.600 -0.023 0.000 1.035 50 K CA 0.235 56.502 56.287 -0.033 0.000 1.003 50 K CB 0.283 32.777 32.500 -0.011 0.000 0.793 50 K HN 0.479 nan 8.250 nan 0.000 0.494 51 T N -0.791 113.747 114.554 -0.027 0.000 2.865 51 T HA 0.214 4.568 4.350 0.008 0.000 0.294 51 T C 0.602 175.293 174.700 -0.015 0.000 1.119 51 T CA -0.595 61.496 62.100 -0.016 0.000 1.007 51 T CB 1.660 70.519 68.868 -0.014 0.000 1.225 51 T HN -0.044 nan 8.240 nan 0.000 0.515 52 E N 0.777 120.972 120.200 -0.009 0.000 2.110 52 E HA -0.111 4.244 4.350 0.008 0.000 0.193 52 E C 2.077 178.666 176.600 -0.019 0.000 0.988 52 E CA 1.243 57.638 56.400 -0.009 0.000 0.804 52 E CB -0.145 29.550 29.700 -0.008 0.000 0.745 52 E HN 0.661 nan 8.360 nan 0.000 0.458 53 A N 1.364 124.173 122.820 -0.019 0.000 1.930 53 A HA -0.204 4.121 4.320 0.008 0.000 0.217 53 A C 1.901 179.468 177.584 -0.028 0.000 1.175 53 A CA 1.250 53.274 52.037 -0.021 0.000 0.627 53 A CB -0.321 18.670 19.000 -0.016 0.000 0.815 53 A HN 0.164 nan 8.150 nan 0.000 0.443 54 E N -0.549 119.631 120.200 -0.033 0.000 2.077 54 E HA -0.174 4.181 4.350 0.008 0.000 0.193 54 E C 2.080 178.637 176.600 -0.072 0.000 0.989 54 E CA 1.421 57.792 56.400 -0.049 0.000 0.800 54 E CB -0.269 29.394 29.700 -0.061 0.000 0.746 54 E HN 0.643 nan 8.360 nan 0.000 0.452 55 M N 0.543 120.102 119.600 -0.068 0.000 2.117 55 M HA -0.179 4.306 4.480 0.008 0.000 0.262 55 M C 2.129 178.381 176.300 -0.080 0.000 1.065 55 M CA 1.401 56.651 55.300 -0.083 0.000 1.114 55 M CB -0.179 32.404 32.600 -0.030 0.000 1.361 55 M HN -0.043 nan 8.290 nan 0.000 0.408 56 K N 0.105 120.474 120.400 -0.052 0.000 2.148 56 K HA -0.026 4.299 4.320 0.008 0.000 0.204 56 K C 1.900 178.474 176.600 -0.042 0.000 1.050 56 K CA 1.310 57.569 56.287 -0.046 0.000 0.942 56 K CB -0.119 32.360 32.500 -0.035 0.000 0.724 56 K HN 0.283 nan 8.250 nan 0.000 0.446 57 A N 1.098 123.895 122.820 -0.038 0.000 2.167 57 A HA -0.020 4.304 4.320 0.008 0.000 0.214 57 A C 1.180 178.750 177.584 -0.024 0.000 1.151 57 A CA 0.227 52.249 52.037 -0.025 0.000 0.735 57 A CB 0.027 19.017 19.000 -0.016 0.000 0.802 57 A HN 0.141 nan 8.150 nan 0.000 0.467 58 S N 0.059 115.729 115.700 -0.050 0.000 2.414 58 S HA 0.189 4.664 4.470 0.008 0.000 0.290 58 S C 0.799 175.378 174.600 -0.036 0.000 1.160 58 S CA -0.216 57.957 58.200 -0.045 0.000 1.069 58 S CB 0.507 63.641 63.200 -0.110 0.000 1.012 58 S HN 0.453 nan 8.310 nan 0.000 0.510 59 E N 3.272 123.476 120.200 0.007 0.000 2.204 59 E HA -0.092 4.263 4.350 0.008 0.000 0.194 59 E C 1.387 178.011 176.600 0.040 0.000 0.989 59 E CA 1.003 57.415 56.400 0.019 0.000 0.824 59 E CB 0.031 29.751 29.700 0.032 0.000 0.756 59 E HN 0.789 nan 8.360 nan 0.000 0.477 60 D N -0.108 120.338 120.400 0.077 0.000 2.097 60 D HA -0.169 4.475 4.640 0.008 0.000 0.195 60 D C 1.845 178.204 176.300 0.098 0.000 0.989 60 D CA 0.690 54.793 54.000 0.170 0.000 0.827 60 D CB -0.143 40.837 40.800 0.299 0.000 0.966 60 D HN 0.178 nan 8.370 nan 0.000 0.456 61 L N 0.810 121.889 121.223 -0.240 0.000 2.046 61 L HA -0.150 4.195 4.340 0.008 0.000 0.208 61 L C 2.204 178.954 176.870 -0.200 0.000 1.077 61 L CA 1.720 56.166 54.840 -0.657 0.000 0.747 61 L CB -0.724 40.828 42.059 -0.845 0.000 0.896 61 L HN 0.101 nan 8.230 nan 0.000 0.432 62 K N 0.678 121.022 120.400 -0.093 0.000 2.057 62 K HA -0.205 4.120 4.320 0.008 0.000 0.206 62 K C 2.148 178.767 176.600 0.031 0.000 1.050 62 K CA 1.788 58.062 56.287 -0.022 0.000 0.935 62 K CB -0.014 32.476 32.500 -0.016 0.000 0.715 62 K HN 0.488 nan 8.250 nan 0.000 0.439 63 K N -0.794 119.643 120.400 0.062 0.000 2.097 63 K HA -0.232 4.093 4.320 0.008 0.000 0.206 63 K C 2.135 178.817 176.600 0.136 0.000 1.049 63 K CA 1.772 58.116 56.287 0.094 0.000 0.933 63 K CB -0.595 31.971 32.500 0.111 0.000 0.717 63 K HN 0.266 nan 8.250 nan 0.000 0.442 64 H N 1.203 120.331 119.070 0.097 0.000 2.353 64 H HA -0.017 4.543 4.556 0.007 0.000 0.300 64 H C 2.171 177.607 175.328 0.179 0.000 1.090 64 H CA 2.100 58.244 56.048 0.160 0.000 1.327 64 H CB -0.527 29.372 29.762 0.228 0.000 1.383 64 H HN 0.342 nan 8.280 nan 0.000 0.508 65 G N -0.207 108.617 108.800 0.040 0.000 2.408 65 G HA2 -0.192 3.773 3.960 0.008 0.000 0.217 65 G HA3 -0.192 3.773 3.960 0.008 0.000 0.217 65 G C 1.839 176.746 174.900 0.013 0.000 1.150 65 G CA 1.001 46.149 45.100 0.080 0.000 0.776 65 G HN 0.388 nan 8.290 nan 0.000 0.542 66 V N 1.015 120.943 119.914 0.024 0.000 2.343 66 V HA -0.183 3.942 4.120 0.008 0.000 0.247 66 V C 3.142 179.252 176.094 0.027 0.000 1.051 66 V CA 2.316 64.631 62.300 0.024 0.000 1.036 66 V CB -0.928 30.913 31.823 0.030 0.000 0.654 66 V HN 0.371 nan 8.190 nan 0.000 0.451 67 T N -0.411 114.157 114.554 0.024 0.000 2.684 67 T HA -0.215 4.140 4.350 0.008 0.000 0.267 67 T C 1.828 176.541 174.700 0.021 0.000 1.036 67 T CA 1.764 63.886 62.100 0.038 0.000 1.148 67 T CB -0.230 68.683 68.868 0.074 0.000 0.863 67 T HN 0.591 nan 8.240 nan 0.000 0.436 68 E N 0.448 120.622 120.200 -0.043 0.000 2.047 68 E HA -0.078 4.276 4.350 0.008 0.000 0.191 68 E C 2.130 178.743 176.600 0.022 0.000 0.987 68 E CA 0.921 57.315 56.400 -0.011 0.000 0.799 68 E CB -0.203 29.468 29.700 -0.049 0.000 0.752 68 E HN 0.286 nan 8.360 nan 0.000 0.449 69 L N 0.689 121.942 121.223 0.050 0.000 2.201 69 L HA -0.108 4.237 4.340 0.008 0.000 0.212 69 L C 2.374 179.356 176.870 0.187 0.000 1.105 69 L CA 1.454 56.390 54.840 0.160 0.000 0.775 69 L CB -0.737 41.407 42.059 0.141 0.000 0.913 69 L HN 0.073 nan 8.230 nan 0.000 0.440 70 T N -0.423 114.193 114.554 0.103 0.000 2.708 70 T HA -0.171 4.184 4.350 0.008 0.000 0.266 70 T C 2.046 176.766 174.700 0.035 0.000 1.037 70 T CA 1.368 63.520 62.100 0.088 0.000 1.146 70 T CB -0.327 68.576 68.868 0.060 0.000 0.865 70 T HN 0.409 nan 8.240 nan 0.000 0.435 71 A N 1.208 124.037 122.820 0.014 0.000 1.902 71 A HA -0.018 4.307 4.320 0.008 0.000 0.217 71 A C 2.239 179.750 177.584 -0.121 0.000 1.181 71 A CA 1.308 53.330 52.037 -0.025 0.000 0.623 71 A CB -0.771 18.232 19.000 0.005 0.000 0.818 71 A HN 0.412 nan 8.150 nan 0.000 0.443 72 L N 0.030 121.151 121.223 -0.169 0.000 2.093 72 L HA 0.038 4.383 4.340 0.008 0.000 0.208 72 L C 2.347 178.905 176.870 -0.521 0.000 1.085 72 L CA 2.227 56.833 54.840 -0.390 0.000 0.755 72 L CB -1.022 40.805 42.059 -0.386 0.000 0.904 72 L HN 0.280 nan 8.230 nan 0.000 0.435 73 G N -0.974 107.588 108.800 -0.396 0.000 2.418 73 G HA2 -0.246 3.719 3.960 0.008 0.000 0.217 73 G HA3 -0.246 3.719 3.960 0.008 0.000 0.217 73 G C 1.602 176.287 174.900 -0.358 0.000 1.158 73 G CA 0.740 45.471 45.100 -0.616 0.000 0.771 73 G HN 0.620 nan 8.290 nan 0.000 0.545 74 A N 0.584 123.297 122.820 -0.179 0.000 1.933 74 A HA 0.067 4.392 4.320 0.008 0.000 0.218 74 A C 2.383 179.882 177.584 -0.142 0.000 1.175 74 A CA 1.192 53.157 52.037 -0.121 0.000 0.628 74 A CB -0.313 18.653 19.000 -0.058 0.000 0.814 74 A HN 0.386 nan 8.150 nan 0.000 0.444 75 I N -0.446 120.019 120.570 -0.175 0.000 2.252 75 I HA -0.241 3.934 4.170 0.008 0.000 0.245 75 I C 2.326 178.367 176.117 -0.126 0.000 1.102 75 I CA 1.057 62.288 61.300 -0.116 0.000 1.385 75 I CB -0.248 37.648 38.000 -0.173 0.000 1.064 75 I HN 0.291 nan 8.210 nan 0.000 0.414 76 L N 0.326 121.390 121.223 -0.264 0.000 2.093 76 L HA -0.201 4.144 4.340 0.008 0.000 0.208 76 L C 2.332 179.062 176.870 -0.234 0.000 1.085 76 L CA 1.403 56.124 54.840 -0.200 0.000 0.755 76 L CB -0.542 41.292 42.059 -0.375 0.000 0.904 76 L HN 0.160 nan 8.230 nan 0.000 0.435 77 K N 0.341 120.600 120.400 -0.235 0.000 2.362 77 K HA -0.138 4.187 4.320 0.008 0.000 0.200 77 K C 1.738 178.189 176.600 -0.249 0.000 1.046 77 K CA 0.882 57.050 56.287 -0.198 0.000 0.952 77 K CB -0.002 32.421 32.500 -0.128 0.000 0.753 77 K HN 0.298 nan 8.250 nan 0.000 0.466 78 K N 0.832 121.086 120.400 -0.242 0.000 2.486 78 K HA 0.027 4.352 4.320 0.008 0.000 0.194 78 K C -0.171 176.153 176.600 -0.460 0.000 1.033 78 K CA 0.238 56.380 56.287 -0.241 0.000 1.004 78 K CB 0.128 32.572 32.500 -0.092 0.000 0.798 78 K HN 0.001 nan 8.250 nan 0.000 0.495 79 K N -0.202 119.676 120.400 -0.870 0.000 3.148 79 K HA -0.252 4.073 4.320 0.008 0.000 0.267 79 K C 0.562 176.554 176.600 -1.013 0.000 0.996 79 K CA 0.292 55.447 56.287 -1.888 0.000 0.737 79 K CB -2.060 29.483 32.500 -1.595 0.000 1.308 79 K HN 0.638 nan 8.250 nan 0.000 0.470 80 G N -0.144 108.320 108.800 -0.560 0.000 2.232 80 G HA2 -0.306 3.659 3.960 0.008 0.000 0.226 80 G HA3 -0.306 3.659 3.960 0.008 0.000 0.226 80 G C -0.074 174.430 174.900 -0.660 0.000 0.996 80 G CA 0.242 45.103 45.100 -0.399 0.000 0.626 80 G HN 0.573 nan 8.290 nan 0.000 0.509 81 H N 1.565 120.365 119.070 -0.449 0.000 2.680 81 H HA 0.307 4.867 4.556 0.007 0.000 0.224 81 H C 1.191 176.426 175.328 -0.155 0.000 1.866 81 H CA 0.658 56.538 56.048 -0.280 0.000 1.302 81 H CB -0.627 29.022 29.762 -0.188 0.000 1.709 81 H HN 0.800 nan 8.280 nan 0.000 0.537 82 H N 0.021 119.059 119.070 -0.053 0.000 2.662 82 H HA 0.124 4.685 4.556 0.007 0.000 0.268 82 H C 1.263 176.583 175.328 -0.013 0.000 1.152 82 H CA -0.208 55.834 56.048 -0.011 0.000 1.072 82 H CB 0.567 30.333 29.762 0.006 0.000 1.660 82 H HN 0.426 nan 8.280 nan 0.000 0.584 83 E N 2.166 122.459 120.200 0.155 0.000 2.097 83 E HA -0.230 4.125 4.350 0.008 0.000 0.196 83 E C 2.165 178.809 176.600 0.073 0.000 1.000 83 E CA 1.638 58.094 56.400 0.094 0.000 0.804 83 E CB -0.011 29.695 29.700 0.009 0.000 0.740 83 E HN 0.552 nan 8.360 nan 0.000 0.454 84 A N 0.742 123.605 122.820 0.072 0.000 1.933 84 A HA -0.145 4.179 4.320 0.008 0.000 0.218 84 A C 1.905 179.525 177.584 0.059 0.000 1.175 84 A CA 1.426 53.498 52.037 0.059 0.000 0.628 84 A CB -0.178 18.857 19.000 0.059 0.000 0.814 84 A HN 0.224 nan 8.150 nan 0.000 0.444 85 E N -1.053 119.189 120.200 0.070 0.000 2.481 85 E HA 0.121 4.476 4.350 0.008 0.000 0.198 85 E C 1.307 177.938 176.600 0.052 0.000 1.027 85 E CA -0.096 56.337 56.400 0.055 0.000 0.900 85 E CB 0.246 29.972 29.700 0.043 0.000 0.993 85 E HN 0.422 nan 8.360 nan 0.000 0.482 86 L N 1.163 122.412 121.223 0.043 0.000 2.156 86 L HA -0.072 4.272 4.340 0.008 0.000 0.208 86 L C 2.173 179.067 176.870 0.040 0.000 1.095 86 L CA 1.504 56.355 54.840 0.019 0.000 0.770 86 L CB -0.297 41.735 42.059 -0.045 0.000 0.914 86 L HN -0.039 nan 8.230 nan 0.000 0.439 87 K N -0.459 119.969 120.400 0.046 0.000 2.001 87 K HA -0.193 4.132 4.320 0.008 0.000 0.214 87 K C -0.370 176.269 176.600 0.066 0.000 1.050 87 K CA 2.153 58.470 56.287 0.050 0.000 0.934 87 K CB -1.060 31.465 32.500 0.041 0.000 0.718 87 K HN 0.283 nan 8.250 nan 0.000 0.443 88 P HA -0.134 nan 4.420 nan 0.000 0.217 88 P C 1.181 178.560 177.300 0.132 0.000 1.151 88 P CA 0.773 63.925 63.100 0.087 0.000 0.828 88 P CB 0.116 31.865 31.700 0.081 0.000 0.788 89 L N 0.019 121.323 121.223 0.136 0.000 2.017 89 L HA -0.107 4.238 4.340 0.008 0.000 0.208 89 L C 2.329 179.335 176.870 0.227 0.000 1.073 89 L CA 2.082 57.025 54.840 0.172 0.000 0.745 89 L CB -1.520 40.592 42.059 0.088 0.000 0.894 89 L HN -0.114 nan 8.230 nan 0.000 0.432 90 A N -1.247 121.681 122.820 0.179 0.000 1.933 90 A HA -0.303 4.022 4.320 0.008 0.000 0.218 90 A C 2.276 179.969 177.584 0.181 0.000 1.175 90 A CA 1.858 54.065 52.037 0.284 0.000 0.628 90 A CB -0.700 18.442 19.000 0.236 0.000 0.814 90 A HN 0.651 nan 8.150 nan 0.000 0.444 91 Q N 0.461 120.330 119.800 0.113 0.000 2.030 91 Q HA -0.209 4.136 4.340 0.008 0.000 0.204 91 Q C 2.271 178.272 176.000 0.001 0.000 0.986 91 Q CA 2.839 58.665 55.803 0.038 0.000 0.843 91 Q CB -0.241 28.518 28.738 0.036 0.000 0.904 91 Q HN 0.769 nan 8.270 nan 0.000 0.420 92 S N -1.104 114.633 115.700 0.061 0.000 2.387 92 S HA -0.143 4.332 4.470 0.008 0.000 0.226 92 S C 1.604 176.085 174.600 -0.197 0.000 1.026 92 S CA 1.112 59.246 58.200 -0.109 0.000 0.972 92 S CB -0.536 62.657 63.200 -0.012 0.000 0.814 92 S HN 0.515 nan 8.310 nan 0.000 0.477 93 H N 1.838 120.934 119.070 0.043 0.000 2.428 93 H HA 0.381 4.940 4.556 0.006 0.000 0.296 93 H C 2.405 177.668 175.328 -0.110 0.000 1.062 93 H CA 1.200 57.337 56.048 0.148 0.000 1.350 93 H CB -0.464 29.504 29.762 0.344 0.000 1.403 93 H HN 0.583 nan 8.280 nan 0.000 0.533 94 A N -0.235 122.442 122.820 -0.238 0.000 1.898 94 A HA -0.098 4.227 4.320 0.008 0.000 0.214 94 A C 2.328 179.745 177.584 -0.278 0.000 1.183 94 A CA 1.800 53.486 52.037 -0.585 0.000 0.622 94 A CB -0.542 18.016 19.000 -0.735 0.000 0.824 94 A HN 0.537 nan 8.150 nan 0.000 0.444 95 T N -4.093 110.345 114.554 -0.193 0.000 3.014 95 T HA 0.253 4.608 4.350 0.008 0.000 0.250 95 T C 1.519 176.126 174.700 -0.156 0.000 1.060 95 T CA 0.903 62.928 62.100 -0.127 0.000 1.040 95 T CB 0.214 69.031 68.868 -0.085 0.000 0.971 95 T HN 0.327 nan 8.240 nan 0.000 0.497 96 K N -0.098 120.147 120.400 -0.258 0.000 2.309 96 K HA 0.307 4.632 4.320 0.008 0.000 0.210 96 K C 2.114 178.566 176.600 -0.246 0.000 1.114 96 K CA 0.338 56.448 56.287 -0.295 0.000 0.912 96 K CB 0.076 32.305 32.500 -0.452 0.000 1.198 96 K HN 0.209 nan 8.250 nan 0.000 0.471 97 H N 1.824 120.805 119.070 -0.148 0.000 2.512 97 H HA 0.193 4.755 4.556 0.009 0.000 0.279 97 H C -0.327 174.924 175.328 -0.128 0.000 0.999 97 H CA 0.588 56.533 56.048 -0.172 0.000 1.283 97 H CB 0.148 29.735 29.762 -0.293 0.000 1.421 97 H HN 0.054 nan 8.280 nan 0.000 0.554 98 K N 0.702 121.077 120.400 -0.042 0.000 3.619 98 K HA -0.127 4.198 4.320 0.008 0.000 0.275 98 K C -0.824 175.750 176.600 -0.043 0.000 0.993 98 K CA 0.259 56.500 56.287 -0.077 0.000 0.787 98 K CB -1.577 30.868 32.500 -0.092 0.000 1.431 98 K HN 0.195 nan 8.250 nan 0.000 0.451 99 I N 1.558 122.156 120.570 0.047 0.000 2.328 99 I HA 0.224 4.399 4.170 0.008 0.000 0.287 99 I C -1.831 174.334 176.117 0.081 0.000 1.012 99 I CA -2.714 58.648 61.300 0.102 0.000 1.195 99 I CB 0.608 38.819 38.000 0.351 0.000 1.350 99 I HN -0.022 nan 8.210 nan 0.000 0.464 100 P HA 0.143 nan 4.420 nan 0.000 0.268 100 P C 1.336 178.613 177.300 -0.037 0.000 1.208 100 P CA -0.297 62.714 63.100 -0.148 0.000 0.777 100 P CB 1.048 32.481 31.700 -0.444 0.000 0.875 101 I N 1.742 122.290 120.570 -0.037 0.000 2.335 101 I HA -0.213 3.962 4.170 0.008 0.000 0.251 101 I C 2.023 178.052 176.117 -0.147 0.000 1.129 101 I CA 1.715 62.931 61.300 -0.140 0.000 1.402 101 I CB -1.125 36.749 38.000 -0.211 0.000 1.069 101 I HN 0.554 nan 8.210 nan 0.000 0.424 102 K N 0.425 120.716 120.400 -0.182 0.000 2.152 102 K HA -0.224 4.101 4.320 0.008 0.000 0.206 102 K C 2.196 178.476 176.600 -0.535 0.000 1.048 102 K CA 1.481 57.550 56.287 -0.362 0.000 0.933 102 K CB -0.099 32.201 32.500 -0.333 0.000 0.721 102 K HN 0.134 nan 8.250 nan 0.000 0.447 103 Y N 0.317 120.370 120.300 -0.412 0.000 2.314 103 Y HA -0.115 4.440 4.550 0.008 0.000 0.293 103 Y C 1.892 177.782 175.900 -0.017 0.000 1.129 103 Y CA 0.383 58.379 58.100 -0.173 0.000 1.201 103 Y CB -0.411 38.111 38.460 0.103 0.000 0.999 103 Y HN 0.029 nan 8.280 nan 0.000 0.541 104 L N 0.266 121.572 121.223 0.138 0.000 2.083 104 L HA -0.169 4.176 4.340 0.008 0.000 0.209 104 L C 2.108 179.031 176.870 0.089 0.000 1.083 104 L CA 1.498 56.417 54.840 0.132 0.000 0.752 104 L CB -1.007 41.079 42.059 0.044 0.000 0.899 104 L HN 0.241 nan 8.230 nan 0.000 0.433 105 E N -1.348 118.832 120.200 -0.034 0.000 2.047 105 E HA -0.211 4.144 4.350 0.008 0.000 0.191 105 E C 2.175 178.845 176.600 0.117 0.000 0.987 105 E CA 1.031 57.427 56.400 -0.007 0.000 0.799 105 E CB -0.221 29.416 29.700 -0.105 0.000 0.752 105 E HN 0.265 nan 8.360 nan 0.000 0.449 106 F N 1.435 121.380 119.950 -0.007 0.000 2.120 106 F HA -0.201 4.331 4.527 0.008 0.000 0.300 106 F C 2.382 178.216 175.800 0.056 0.000 1.095 106 F CA 1.432 59.392 58.000 -0.067 0.000 1.249 106 F CB -0.929 37.910 39.000 -0.268 0.000 0.995 106 F HN 0.084 nan 8.300 nan 0.000 0.480 107 E N -0.174 120.185 120.200 0.265 0.000 2.150 107 E HA -0.130 4.224 4.350 0.008 0.000 0.193 107 E C 2.222 178.910 176.600 0.147 0.000 0.985 107 E CA 1.177 57.680 56.400 0.171 0.000 0.814 107 E CB -0.028 29.772 29.700 0.167 0.000 0.752 107 E HN 0.217 nan 8.360 nan 0.000 0.466 108 S N 0.643 116.445 115.700 0.169 0.000 2.382 108 S HA -0.163 4.311 4.470 0.008 0.000 0.228 108 S C 1.593 176.296 174.600 0.171 0.000 1.027 108 S CA 1.319 59.616 58.200 0.162 0.000 0.991 108 S CB -0.202 63.097 63.200 0.164 0.000 0.823 108 S HN 0.353 nan 8.310 nan 0.000 0.469 109 E N 1.563 121.876 120.200 0.189 0.000 2.077 109 E HA -0.068 4.287 4.350 0.008 0.000 0.193 109 E C 2.338 179.043 176.600 0.174 0.000 0.989 109 E CA 1.027 57.541 56.400 0.191 0.000 0.800 109 E CB -0.268 29.562 29.700 0.217 0.000 0.746 109 E HN 0.510 nan 8.360 nan 0.000 0.452 110 A N 1.162 124.066 122.820 0.140 0.000 1.902 110 A HA -0.164 4.161 4.320 0.008 0.000 0.217 110 A C 2.199 179.852 177.584 0.116 0.000 1.181 110 A CA 1.044 53.138 52.037 0.095 0.000 0.623 110 A CB -0.576 18.434 19.000 0.016 0.000 0.818 110 A HN 0.132 nan 8.150 nan 0.000 0.443 111 I N -0.522 120.110 120.570 0.103 0.000 2.127 111 I HA -0.282 3.893 4.170 0.008 0.000 0.241 111 I C 2.299 178.486 176.117 0.115 0.000 1.075 111 I CA 1.564 62.923 61.300 0.098 0.000 1.334 111 I CB -0.361 37.715 38.000 0.127 0.000 1.040 111 I HN 0.279 nan 8.210 nan 0.000 0.405 112 I N -0.224 120.457 120.570 0.186 0.000 2.208 112 I HA -0.362 3.813 4.170 0.008 0.000 0.245 112 I C 2.674 178.956 176.117 0.275 0.000 1.097 112 I CA 1.454 62.917 61.300 0.272 0.000 1.363 112 I CB -0.689 37.510 38.000 0.332 0.000 1.051 112 I HN 0.330 nan 8.210 nan 0.000 0.413 113 H N 0.696 119.847 119.070 0.135 0.000 2.289 113 H HA -0.176 4.384 4.556 0.008 0.000 0.296 113 H C 2.332 177.703 175.328 0.071 0.000 1.091 113 H CA 2.385 58.490 56.048 0.095 0.000 1.274 113 H CB 0.086 29.873 29.762 0.042 0.000 1.364 113 H HN 0.147 nan 8.280 nan 0.000 0.490 114 V N 1.043 120.986 119.914 0.048 0.000 2.427 114 V HA -0.229 3.896 4.120 0.008 0.000 0.248 114 V C 2.793 178.820 176.094 -0.111 0.000 1.051 114 V CA 1.049 63.308 62.300 -0.069 0.000 1.048 114 V CB -0.521 31.281 31.823 -0.035 0.000 0.666 114 V HN 0.239 nan 8.190 nan 0.000 0.456 115 L N -0.438 120.719 121.223 -0.110 0.000 2.083 115 L HA -0.176 4.169 4.340 0.008 0.000 0.209 115 L C 2.422 179.192 176.870 -0.166 0.000 1.083 115 L CA 1.946 56.632 54.840 -0.258 0.000 0.752 115 L CB -1.379 40.153 42.059 -0.880 0.000 0.899 115 L HN 0.431 nan 8.230 nan 0.000 0.433 116 H N -1.205 117.831 119.070 -0.056 0.000 2.403 116 H HA 0.004 4.564 4.556 0.008 0.000 0.298 116 H C 2.178 177.470 175.328 -0.059 0.000 1.059 116 H CA 1.376 57.506 56.048 0.138 0.000 1.363 116 H CB 0.508 30.393 29.762 0.205 0.000 1.410 116 H HN 0.234 nan 8.280 nan 0.000 0.528 117 S N 0.241 115.927 115.700 -0.024 0.000 2.382 117 S HA -0.062 4.413 4.470 0.008 0.000 0.228 117 S C 2.194 176.675 174.600 -0.198 0.000 1.027 117 S CA 0.875 58.998 58.200 -0.129 0.000 0.991 117 S CB 0.163 63.209 63.200 -0.256 0.000 0.823 117 S HN 0.457 nan 8.310 nan 0.000 0.469 118 R N -0.073 120.230 120.500 -0.328 0.000 2.112 118 R HA 0.119 4.464 4.340 0.008 0.000 0.216 118 R C 0.332 176.149 176.300 -0.805 0.000 1.080 118 R CA 0.756 56.484 56.100 -0.620 0.000 0.996 118 R CB 0.003 29.803 30.300 -0.833 0.000 0.902 118 R HN 0.455 nan 8.270 nan 0.000 0.449 119 H N 0.380 119.378 119.070 -0.119 0.000 2.534 119 H HA 0.202 4.763 4.556 0.008 0.000 0.250 119 H C -1.849 173.425 175.328 -0.090 0.000 1.256 119 H CA -1.659 54.338 56.048 -0.085 0.000 1.000 119 H CB 0.829 30.542 29.762 -0.081 0.000 1.801 119 H HN 0.130 nan 8.280 nan 0.000 0.569 120 P HA -0.131 nan 4.420 nan 0.000 0.215 120 P C 1.829 179.067 177.300 -0.103 0.000 1.153 120 P CA 1.279 64.221 63.100 -0.263 0.000 0.853 120 P CB -0.083 31.520 31.700 -0.161 0.000 0.788 121 G N -0.753 108.036 108.800 -0.018 0.000 2.625 121 G HA2 -0.161 3.804 3.960 0.008 0.000 0.214 121 G HA3 -0.161 3.804 3.960 0.008 0.000 0.214 121 G C 1.077 176.018 174.900 0.068 0.000 1.132 121 G CA 0.498 45.611 45.100 0.021 0.000 0.782 121 G HN 0.248 nan 8.290 nan 0.000 0.538 122 D N -1.375 119.098 120.400 0.122 0.000 2.563 122 D HA 0.155 4.799 4.640 0.008 0.000 0.237 122 D C -0.908 175.571 176.300 0.298 0.000 1.282 122 D CA -0.423 53.696 54.000 0.199 0.000 0.816 122 D CB 0.547 41.470 40.800 0.206 0.000 1.066 122 D HN 0.159 nan 8.370 nan 0.000 0.501 123 F N 0.935 120.874 119.950 -0.019 0.000 2.664 123 F HA 0.365 4.897 4.527 0.008 0.000 0.353 123 F C 0.427 176.199 175.800 -0.047 0.000 1.498 123 F CA -0.665 57.322 58.000 -0.022 0.000 1.109 123 F CB 0.496 39.479 39.000 -0.028 0.000 1.728 123 F HN -0.181 nan 8.300 nan 0.000 0.580 124 G N 0.622 109.351 108.800 -0.118 0.000 2.588 124 G HA2 0.403 4.368 3.960 0.008 0.000 0.278 124 G HA3 0.403 4.368 3.960 0.008 0.000 0.278 124 G C 1.018 175.799 174.900 -0.197 0.000 1.307 124 G CA -0.059 44.969 45.100 -0.119 0.000 1.016 124 G HN 0.562 nan 8.290 nan 0.000 0.503 125 A N -0.574 122.175 122.820 -0.118 0.000 1.940 125 A HA -0.089 4.236 4.320 0.008 0.000 0.219 125 A C 1.994 179.494 177.584 -0.141 0.000 1.176 125 A CA 2.327 54.291 52.037 -0.122 0.000 0.631 125 A CB -0.461 18.501 19.000 -0.064 0.000 0.814 125 A HN 0.521 nan 8.150 nan 0.000 0.446 126 D N -0.168 120.165 120.400 -0.112 0.000 2.117 126 D HA 0.022 4.667 4.640 0.008 0.000 0.198 126 D C 2.234 178.466 176.300 -0.113 0.000 0.982 126 D CA 1.452 55.397 54.000 -0.093 0.000 0.828 126 D CB -0.413 40.348 40.800 -0.064 0.000 0.967 126 D HN 0.421 nan 8.370 nan 0.000 0.464 127 A N 0.700 123.436 122.820 -0.141 0.000 1.898 127 A HA -0.205 4.120 4.320 0.008 0.000 0.216 127 A C 2.110 179.528 177.584 -0.277 0.000 1.181 127 A CA 1.313 53.279 52.037 -0.118 0.000 0.620 127 A CB -0.583 18.402 19.000 -0.026 0.000 0.819 127 A HN 0.190 nan 8.150 nan 0.000 0.442 128 Q N -0.619 118.804 119.800 -0.628 0.000 2.061 128 Q HA -0.124 4.221 4.340 0.008 0.000 0.204 128 Q C 2.213 178.108 176.000 -0.175 0.000 0.984 128 Q CA 1.349 56.792 55.803 -0.600 0.000 0.846 128 Q CB -0.504 27.910 28.738 -0.540 0.000 0.902 128 Q HN 0.673 nan 8.270 nan 0.000 0.421 129 G N 0.772 109.486 108.800 -0.143 0.000 2.418 129 G HA2 -0.251 3.713 3.960 0.008 0.000 0.217 129 G HA3 -0.251 3.713 3.960 0.008 0.000 0.217 129 G C 1.512 176.369 174.900 -0.072 0.000 1.158 129 G CA 0.912 45.964 45.100 -0.081 0.000 0.771 129 G HN 0.426 nan 8.290 nan 0.000 0.545 130 A N 0.316 123.086 122.820 -0.083 0.000 1.883 130 A HA -0.047 4.278 4.320 0.008 0.000 0.217 130 A C 2.340 179.884 177.584 -0.067 0.000 1.186 130 A CA 2.389 54.361 52.037 -0.107 0.000 0.624 130 A CB -0.401 18.548 19.000 -0.086 0.000 0.822 130 A HN 0.397 nan 8.150 nan 0.000 0.444 131 M N 0.344 119.979 119.600 0.058 0.000 2.132 131 M HA -0.098 4.387 4.480 0.008 0.000 0.263 131 M C 1.525 177.889 176.300 0.107 0.000 1.065 131 M CA 2.001 57.393 55.300 0.155 0.000 1.122 131 M CB -0.963 31.874 32.600 0.396 0.000 1.365 131 M HN 0.513 nan 8.290 nan 0.000 0.411 132 N N -0.566 118.186 118.700 0.086 0.000 2.166 132 N HA -0.143 4.602 4.740 0.008 0.000 0.186 132 N C 1.492 177.018 175.510 0.027 0.000 1.019 132 N CA 1.340 54.434 53.050 0.072 0.000 0.856 132 N CB -0.015 38.507 38.487 0.057 0.000 0.993 132 N HN 0.373 nan 8.380 nan 0.000 0.426 133 K N 0.275 120.655 120.400 -0.032 0.000 2.057 133 K HA 0.011 4.336 4.320 0.008 0.000 0.206 133 K C 2.049 178.610 176.600 -0.066 0.000 1.050 133 K CA 1.088 57.333 56.287 -0.069 0.000 0.935 133 K CB -0.058 32.355 32.500 -0.145 0.000 0.715 133 K HN 0.140 nan 8.250 nan 0.000 0.439 134 A N 1.215 123.967 122.820 -0.114 0.000 1.902 134 A HA -0.131 4.194 4.320 0.008 0.000 0.217 134 A C 2.069 179.730 177.584 0.128 0.000 1.181 134 A CA 1.294 53.305 52.037 -0.043 0.000 0.623 134 A CB -0.621 18.352 19.000 -0.045 0.000 0.818 134 A HN 0.161 nan 8.150 nan 0.000 0.443 135 L N -0.197 121.094 121.223 0.114 0.000 2.156 135 L HA -0.172 4.173 4.340 0.008 0.000 0.208 135 L C 2.691 179.685 176.870 0.207 0.000 1.095 135 L CA 1.518 56.469 54.840 0.186 0.000 0.770 135 L CB -0.632 41.519 42.059 0.153 0.000 0.914 135 L HN 0.730 nan 8.230 nan 0.000 0.439 136 E N 0.755 121.025 120.200 0.115 0.000 2.153 136 E HA -0.272 4.083 4.350 0.008 0.000 0.194 136 E C 2.226 178.868 176.600 0.070 0.000 0.988 136 E CA 1.196 57.638 56.400 0.070 0.000 0.811 136 E CB -0.268 29.453 29.700 0.035 0.000 0.746 136 E HN 0.350 nan 8.360 nan 0.000 0.466 137 L N 0.538 121.834 121.223 0.121 0.000 2.109 137 L HA -0.020 4.324 4.340 0.008 0.000 0.207 137 L C 2.243 179.231 176.870 0.197 0.000 1.086 137 L CA 1.518 56.455 54.840 0.162 0.000 0.760 137 L CB -0.735 41.462 42.059 0.230 0.000 0.910 137 L HN 0.255 nan 8.230 nan 0.000 0.437 138 F N 0.649 120.640 119.950 0.070 0.000 2.095 138 F HA -0.214 4.317 4.527 0.006 0.000 0.298 138 F C 2.491 178.224 175.800 -0.111 0.000 1.104 138 F CA 1.810 59.768 58.000 -0.071 0.000 1.232 138 F CB -0.396 38.558 39.000 -0.077 0.000 0.987 138 F HN 0.012 nan 8.300 nan 0.000 0.475 139 R N 0.475 120.748 120.500 -0.379 0.000 2.092 139 R HA -0.118 4.227 4.340 0.008 0.000 0.231 139 R C 2.298 178.386 176.300 -0.353 0.000 1.119 139 R CA 1.508 57.314 56.100 -0.490 0.000 0.970 139 R CB -0.422 29.752 30.300 -0.210 0.000 0.864 139 R HN 0.333 nan 8.270 nan 0.000 0.440 140 K N 0.613 120.900 120.400 -0.188 0.000 2.009 140 K HA -0.161 4.164 4.320 0.008 0.000 0.210 140 K C 1.637 178.149 176.600 -0.146 0.000 1.049 140 K CA 1.710 57.920 56.287 -0.129 0.000 0.929 140 K CB -0.130 32.343 32.500 -0.046 0.000 0.714 140 K HN 0.115 nan 8.250 nan 0.000 0.440 141 D N 0.854 121.180 120.400 -0.123 0.000 2.117 141 D HA -0.125 4.520 4.640 0.008 0.000 0.198 141 D C 1.818 177.997 176.300 -0.202 0.000 0.982 141 D CA 0.764 54.710 54.000 -0.091 0.000 0.828 141 D CB -0.152 40.683 40.800 0.058 0.000 0.967 141 D HN 0.142 nan 8.370 nan 0.000 0.464 142 I N 0.446 120.778 120.570 -0.397 0.000 2.493 142 I HA -0.207 3.968 4.170 0.008 0.000 0.254 142 I C 2.025 177.860 176.117 -0.469 0.000 1.160 142 I CA 0.596 61.632 61.300 -0.440 0.000 1.445 142 I CB 0.116 37.701 38.000 -0.692 0.000 1.086 142 I HN -0.102 nan 8.210 nan 0.000 0.433 143 A N 0.570 123.119 122.820 -0.451 0.000 1.898 143 A HA -0.150 4.175 4.320 0.008 0.000 0.216 143 A C 2.474 179.976 177.584 -0.137 0.000 1.181 143 A CA 1.568 53.385 52.037 -0.366 0.000 0.620 143 A CB -0.816 18.021 19.000 -0.272 0.000 0.819 143 A HN 0.495 nan 8.150 nan 0.000 0.442 144 A N -0.134 122.623 122.820 -0.104 0.000 1.933 144 A HA -0.162 4.163 4.320 0.008 0.000 0.218 144 A C 2.116 179.699 177.584 -0.001 0.000 1.175 144 A CA 1.731 53.744 52.037 -0.039 0.000 0.628 144 A CB -0.356 18.622 19.000 -0.037 0.000 0.814 144 A HN 0.453 nan 8.150 nan 0.000 0.444 145 K N -1.353 119.047 120.400 -0.000 0.000 2.097 145 K HA -0.111 4.214 4.320 0.008 0.000 0.205 145 K C 1.830 178.523 176.600 0.155 0.000 1.050 145 K CA 1.150 57.471 56.287 0.057 0.000 0.938 145 K CB -0.471 32.058 32.500 0.049 0.000 0.718 145 K HN 0.546 nan 8.250 nan 0.000 0.442 146 Y N 2.066 122.338 120.300 -0.047 0.000 2.102 146 Y HA -0.238 4.317 4.550 0.008 0.000 0.280 146 Y C 2.235 178.114 175.900 -0.034 0.000 1.178 146 Y CA 1.180 59.263 58.100 -0.029 0.000 1.146 146 Y CB -0.512 37.931 38.460 -0.028 0.000 0.968 146 Y HN 0.051 nan 8.280 nan 0.000 0.504 147 K N -0.065 120.417 120.400 0.136 0.000 2.097 147 K HA -0.175 4.150 4.320 0.008 0.000 0.205 147 K C 1.881 178.475 176.600 -0.009 0.000 1.050 147 K CA 1.500 57.812 56.287 0.043 0.000 0.938 147 K CB -0.224 32.293 32.500 0.027 0.000 0.718 147 K HN 0.443 nan 8.250 nan 0.000 0.442 148 E N 0.715 120.916 120.200 0.001 0.000 2.204 148 E HA -0.154 4.201 4.350 0.008 0.000 0.195 148 E C 1.583 178.153 176.600 -0.050 0.000 0.990 148 E CA 0.777 57.163 56.400 -0.023 0.000 0.821 148 E CB -0.027 29.668 29.700 -0.008 0.000 0.750 148 E HN 0.274 nan 8.360 nan 0.000 0.477 149 L N -0.206 120.986 121.223 -0.053 0.000 2.591 149 L HA 0.164 4.508 4.340 0.008 0.000 0.228 149 L C 0.961 177.703 176.870 -0.213 0.000 1.133 149 L CA 0.091 54.872 54.840 -0.099 0.000 0.880 149 L CB -0.127 41.889 42.059 -0.072 0.000 1.033 149 L HN 0.129 nan 8.230 nan 0.000 0.450 150 G N -1.366 107.292 108.800 -0.237 0.000 2.707 150 G HA2 -0.171 3.793 3.960 0.008 0.000 0.686 150 G HA3 -0.171 3.793 3.960 0.008 0.000 0.686 150 G C -0.939 173.751 174.900 -0.351 0.000 1.315 150 G CA -0.793 44.041 45.100 -0.443 0.000 0.832 150 G HN 0.048 nan 8.290 nan 0.000 0.573 151 Y N -2.419 117.860 120.300 -0.035 0.000 2.552 151 Y HA -0.032 4.522 4.550 0.007 0.000 0.031 151 Y C 0.798 176.691 175.900 -0.012 0.000 1.743 151 Y CA 0.495 58.571 58.100 -0.041 0.000 1.386 151 Y CB -1.181 37.230 38.460 -0.081 0.000 2.033 151 Y HN 1.023 nan 8.280 nan 0.000 0.261 152 Q N 1.630 121.531 119.800 0.168 0.000 2.316 152 Q HA 0.640 4.985 4.340 0.008 0.000 0.215 152 Q C 1.177 177.267 176.000 0.149 0.000 1.020 152 Q CA 0.307 56.182 55.803 0.121 0.000 0.970 152 Q CB 0.576 29.358 28.738 0.074 0.000 1.187 152 Q HN 0.875 nan 8.270 nan 0.000 0.546 153 G N 0.000 108.875 108.800 0.125 0.000 5.446 153 G HA2 0.000 3.965 3.960 0.008 0.000 0.244 153 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 153 G CA 0.000 45.165 45.100 0.109 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925