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 2oh3_1_A DATA FIRST_RESID 3 DATA SEQUENCE YTLAEFLAHA IALETEAAER YVELADXXEA HNNLDTATVF RDXARFSTLH DATA SEQUENCE GDEIKQRSRA LELPKLXSWQ YRWKTPPEVG DEXXXHYLXT PYHALRYARD DATA SEQUENCE NEIRGXEYYK EAAANSADPE VKRLGADFAA EEAEHVVALD KWIEKTPRPS DATA SEQUENCE IT 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 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.947 175.900 0.078 0.000 1.272 3 Y CA 0.000 58.145 58.100 0.076 0.000 1.940 3 Y CB 0.000 38.505 38.460 0.074 0.000 1.050 4 T N 0.556 115.170 114.554 0.101 0.000 2.813 4 T HA 0.395 4.741 4.350 -0.007 0.000 0.297 4 T C 0.974 175.754 174.700 0.133 0.000 1.036 4 T CA 0.441 62.594 62.100 0.088 0.000 1.044 4 T CB 1.304 70.222 68.868 0.082 0.000 0.993 4 T HN 1.449 nan 8.240 nan 0.000 0.535 5 L N 1.827 123.108 121.223 0.096 0.000 2.083 5 L HA 0.132 4.468 4.340 -0.007 0.000 0.209 5 L C 2.732 179.720 176.870 0.197 0.000 1.083 5 L CA 2.213 57.134 54.840 0.134 0.000 0.752 5 L CB -1.529 40.568 42.059 0.063 0.000 0.899 5 L HN 0.948 nan 8.230 nan 0.000 0.433 6 A N -0.743 122.162 122.820 0.142 0.000 1.877 6 A HA -0.238 4.078 4.320 -0.007 0.000 0.216 6 A C 2.177 179.861 177.584 0.166 0.000 1.186 6 A CA 1.877 53.991 52.037 0.128 0.000 0.620 6 A CB -0.626 18.425 19.000 0.086 0.000 0.822 6 A HN 0.586 nan 8.150 nan 0.000 0.443 7 E N -1.483 118.836 120.200 0.198 0.000 2.077 7 E HA -0.177 4.169 4.350 -0.007 0.000 0.193 7 E C 1.783 178.620 176.600 0.396 0.000 0.989 7 E CA 1.323 57.883 56.400 0.267 0.000 0.800 7 E CB -0.281 29.570 29.700 0.253 0.000 0.746 7 E HN 0.691 nan 8.360 nan 0.000 0.452 8 F N 1.436 121.530 119.950 0.241 0.000 2.102 8 F HA -0.178 4.345 4.527 -0.007 0.000 0.298 8 F C 1.929 177.929 175.800 0.332 0.000 1.105 8 F CA 1.329 59.516 58.000 0.311 0.000 1.239 8 F CB -0.101 39.017 39.000 0.197 0.000 0.991 8 F HN -0.087 nan 8.300 nan 0.000 0.474 9 L N -0.158 121.252 121.223 0.313 0.000 2.083 9 L HA -0.193 4.143 4.340 -0.007 0.000 0.209 9 L C 2.778 179.687 176.870 0.065 0.000 1.083 9 L CA 1.044 55.990 54.840 0.178 0.000 0.752 9 L CB -1.242 40.929 42.059 0.187 0.000 0.899 9 L HN 0.267 nan 8.230 nan 0.000 0.433 10 A N -0.503 122.357 122.820 0.067 0.000 1.902 10 A HA -0.250 4.066 4.320 -0.007 0.000 0.217 10 A C 1.964 179.473 177.584 -0.125 0.000 1.181 10 A CA 1.710 53.724 52.037 -0.038 0.000 0.623 10 A CB -0.732 18.246 19.000 -0.036 0.000 0.818 10 A HN 0.399 nan 8.150 nan 0.000 0.443 11 H N -0.421 118.562 119.070 -0.144 0.000 2.293 11 H HA 0.048 4.600 4.556 -0.007 0.000 0.300 11 H C 2.508 177.695 175.328 -0.236 0.000 1.082 11 H CA 1.901 57.775 56.048 -0.289 0.000 1.308 11 H CB -0.229 29.211 29.762 -0.538 0.000 1.375 11 H HN 0.497 nan 8.280 nan 0.000 0.495 12 A N 0.641 123.451 122.820 -0.017 0.000 1.908 12 A HA -0.176 4.140 4.320 -0.007 0.000 0.218 12 A C 2.413 180.019 177.584 0.037 0.000 1.181 12 A CA 1.792 53.900 52.037 0.119 0.000 0.627 12 A CB -0.843 18.266 19.000 0.182 0.000 0.818 12 A HN 0.395 nan 8.150 nan 0.000 0.445 13 I N -0.454 120.090 120.570 -0.043 0.000 2.226 13 I HA -0.279 3.887 4.170 -0.007 0.000 0.245 13 I C 2.958 178.987 176.117 -0.147 0.000 1.100 13 I CA 1.077 62.323 61.300 -0.090 0.000 1.374 13 I CB -0.317 37.619 38.000 -0.107 0.000 1.057 13 I HN 0.374 nan 8.210 nan 0.000 0.413 14 A N 0.761 123.431 122.820 -0.250 0.000 1.898 14 A HA -0.123 4.193 4.320 -0.007 0.000 0.216 14 A C 2.283 179.738 177.584 -0.216 0.000 1.181 14 A CA 1.206 52.965 52.037 -0.464 0.000 0.620 14 A CB -0.762 17.720 19.000 -0.863 0.000 0.819 14 A HN 0.361 nan 8.150 nan 0.000 0.442 15 L N -0.589 120.602 121.223 -0.052 0.000 2.083 15 L HA -0.175 4.160 4.340 -0.007 0.000 0.209 15 L C 2.637 179.609 176.870 0.169 0.000 1.083 15 L CA 1.259 56.164 54.840 0.110 0.000 0.752 15 L CB -0.413 41.707 42.059 0.101 0.000 0.899 15 L HN 0.344 nan 8.230 nan 0.000 0.433 16 E N -0.510 119.765 120.200 0.125 0.000 2.076 16 E HA -0.113 4.233 4.350 -0.007 0.000 0.190 16 E C 2.220 178.857 176.600 0.062 0.000 0.979 16 E CA 1.467 57.953 56.400 0.142 0.000 0.807 16 E CB -0.384 29.376 29.700 0.099 0.000 0.761 16 E HN 0.409 nan 8.360 nan 0.000 0.454 17 T N 1.525 116.066 114.554 -0.022 0.000 2.684 17 T HA -0.214 4.132 4.350 -0.007 0.000 0.267 17 T C 1.873 176.539 174.700 -0.057 0.000 1.036 17 T CA 1.877 63.942 62.100 -0.059 0.000 1.148 17 T CB -0.175 68.618 68.868 -0.125 0.000 0.863 17 T HN 0.166 nan 8.240 nan 0.000 0.436 18 E N 1.568 121.745 120.200 -0.039 0.000 2.031 18 E HA -0.070 4.276 4.350 -0.007 0.000 0.193 18 E C 2.285 178.741 176.600 -0.240 0.000 0.994 18 E CA 1.486 57.835 56.400 -0.085 0.000 0.800 18 E CB -0.659 29.088 29.700 0.079 0.000 0.752 18 E HN 0.410 nan 8.360 nan 0.000 0.447 19 A N 1.030 123.835 122.820 -0.024 0.000 1.883 19 A HA -0.134 4.182 4.320 -0.007 0.000 0.217 19 A C 2.508 180.120 177.584 0.046 0.000 1.186 19 A CA 2.503 54.578 52.037 0.063 0.000 0.624 19 A CB -1.298 17.986 19.000 0.473 0.000 0.822 19 A HN 0.444 nan 8.150 nan 0.000 0.444 20 A N -0.307 122.560 122.820 0.079 0.000 1.892 20 A HA -0.239 4.077 4.320 -0.007 0.000 0.218 20 A C 1.941 179.508 177.584 -0.029 0.000 1.188 20 A CA 1.894 53.969 52.037 0.064 0.000 0.631 20 A CB -0.642 18.378 19.000 0.034 0.000 0.822 20 A HN 0.660 nan 8.150 nan 0.000 0.447 21 E N -0.948 119.182 120.200 -0.118 0.000 2.077 21 E HA -0.170 4.176 4.350 -0.007 0.000 0.193 21 E C 2.392 178.842 176.600 -0.251 0.000 0.989 21 E CA 0.941 57.248 56.400 -0.155 0.000 0.800 21 E CB -0.115 29.486 29.700 -0.164 0.000 0.746 21 E HN 0.360 nan 8.360 nan 0.000 0.452 22 R N -0.043 120.160 120.500 -0.496 0.000 2.073 22 R HA -0.094 4.242 4.340 -0.007 0.000 0.229 22 R C 2.134 178.094 176.300 -0.567 0.000 1.120 22 R CA 1.096 56.748 56.100 -0.747 0.000 0.967 22 R CB -0.684 28.548 30.300 -1.779 0.000 0.862 22 R HN 0.304 nan 8.270 nan 0.000 0.436 23 Y N 0.748 120.817 120.300 -0.385 0.000 2.181 23 Y HA -0.156 4.390 4.550 -0.007 0.000 0.288 23 Y C 2.560 178.392 175.900 -0.113 0.000 1.146 23 Y CA 0.766 58.739 58.100 -0.212 0.000 1.164 23 Y CB -0.731 37.696 38.460 -0.054 0.000 0.982 23 Y HN -0.243 nan 8.280 nan 0.000 0.515 24 V N 0.080 120.031 119.914 0.062 0.000 2.332 24 V HA -0.330 3.786 4.120 -0.007 0.000 0.248 24 V C 2.324 178.428 176.094 0.016 0.000 1.055 24 V CA 2.269 64.594 62.300 0.041 0.000 1.038 24 V CB -0.568 31.261 31.823 0.009 0.000 0.651 24 V HN 0.430 nan 8.190 nan 0.000 0.450 25 E N -0.012 120.163 120.200 -0.042 0.000 2.058 25 E HA -0.228 4.118 4.350 -0.007 0.000 0.194 25 E C 2.215 178.808 176.600 -0.012 0.000 0.997 25 E CA 1.556 57.931 56.400 -0.041 0.000 0.801 25 E CB -0.158 29.489 29.700 -0.088 0.000 0.746 25 E HN 0.578 nan 8.360 nan 0.000 0.450 26 L N 0.325 121.505 121.223 -0.072 0.000 2.093 26 L HA -0.136 4.200 4.340 -0.007 0.000 0.208 26 L C 2.698 179.677 176.870 0.182 0.000 1.085 26 L CA 0.916 55.710 54.840 -0.076 0.000 0.755 26 L CB -0.515 41.195 42.059 -0.582 0.000 0.904 26 L HN 0.228 nan 8.230 nan 0.000 0.435 27 A N -0.452 122.509 122.820 0.234 0.000 1.883 27 A HA -0.164 4.152 4.320 -0.007 0.000 0.217 27 A C 1.097 178.782 177.584 0.168 0.000 1.186 27 A CA 1.280 53.491 52.037 0.289 0.000 0.624 27 A CB -0.538 18.585 19.000 0.205 0.000 0.822 27 A HN 0.298 nan 8.150 nan 0.000 0.444 32 A N 0.442 123.238 122.820 -0.040 0.000 2.019 32 A HA -0.111 4.205 4.320 -0.007 0.000 0.219 32 A C 1.266 178.681 177.584 -0.283 0.000 1.164 32 A CA 1.546 53.477 52.037 -0.178 0.000 0.644 32 A CB -0.562 18.280 19.000 -0.264 0.000 0.805 32 A HN 0.431 nan 8.150 nan 0.000 0.449 33 H N -1.652 117.445 119.070 0.046 0.000 2.505 33 H HA 0.144 4.695 4.556 -0.007 0.000 0.286 33 H C 0.246 175.596 175.328 0.036 0.000 1.072 33 H CA 0.131 56.204 56.048 0.043 0.000 1.141 33 H CB -0.244 29.549 29.762 0.052 0.000 1.550 33 H HN 0.582 nan 8.280 nan 0.000 0.547 34 N N 1.177 119.932 118.700 0.093 0.000 2.725 34 N HA -0.215 4.521 4.740 -0.007 0.000 0.249 34 N C -1.012 174.539 175.510 0.068 0.000 1.103 34 N CA 0.361 53.449 53.050 0.065 0.000 0.707 34 N CB -1.441 37.077 38.487 0.053 0.000 1.043 34 N HN 0.441 nan 8.380 nan 0.000 0.553 35 N N 0.426 119.175 118.700 0.081 0.000 3.188 35 N HA 0.214 4.950 4.740 -0.007 0.000 0.279 35 N C 0.960 176.481 175.510 0.018 0.000 1.213 35 N CA -0.338 52.746 53.050 0.056 0.000 1.138 35 N CB 0.393 38.922 38.487 0.070 0.000 1.417 35 N HN 0.296 nan 8.380 nan 0.000 0.526 36 L N 0.173 121.405 121.223 0.015 0.000 2.217 36 L HA -0.142 4.194 4.340 -0.007 0.000 0.211 36 L C 1.777 178.622 176.870 -0.042 0.000 1.107 36 L CA 0.824 55.662 54.840 -0.004 0.000 0.783 36 L CB -0.366 41.699 42.059 0.010 0.000 0.919 36 L HN 0.490 nan 8.230 nan 0.000 0.442 37 D N -0.886 119.495 120.400 -0.032 0.000 2.097 37 D HA -0.163 4.473 4.640 -0.007 0.000 0.197 37 D C 1.881 177.984 176.300 -0.330 0.000 0.984 37 D CA 1.767 55.728 54.000 -0.065 0.000 0.826 37 D CB -0.848 40.033 40.800 0.135 0.000 0.973 37 D HN 0.111 nan 8.370 nan 0.000 0.460 38 T N 0.663 115.001 114.554 -0.360 0.000 2.746 38 T HA -0.013 4.333 4.350 -0.007 0.000 0.267 38 T C 2.168 176.487 174.700 -0.634 0.000 1.039 38 T CA 1.759 63.472 62.100 -0.645 0.000 1.142 38 T CB -0.564 68.064 68.868 -0.399 0.000 0.866 38 T HN 0.385 nan 8.240 nan 0.000 0.444 39 A N 1.717 124.387 122.820 -0.251 0.000 1.892 39 A HA -0.179 4.137 4.320 -0.007 0.000 0.218 39 A C 2.564 180.077 177.584 -0.118 0.000 1.188 39 A CA 2.241 54.235 52.037 -0.071 0.000 0.631 39 A CB -1.384 17.622 19.000 0.008 0.000 0.822 39 A HN 0.496 nan 8.150 nan 0.000 0.447 40 T N -0.437 114.010 114.554 -0.179 0.000 2.788 40 T HA -0.095 4.251 4.350 -0.007 0.000 0.268 40 T C 1.840 176.390 174.700 -0.249 0.000 1.044 40 T CA 1.346 63.350 62.100 -0.159 0.000 1.139 40 T CB -0.437 68.363 68.868 -0.113 0.000 0.867 40 T HN 0.159 nan 8.240 nan 0.000 0.454 41 V N 1.118 120.739 119.914 -0.489 0.000 2.287 41 V HA -0.157 3.958 4.120 -0.007 0.000 0.248 41 V C 2.178 178.059 176.094 -0.354 0.000 1.053 41 V CA 1.672 63.621 62.300 -0.584 0.000 1.027 41 V CB -0.747 30.422 31.823 -1.089 0.000 0.646 41 V HN 0.397 nan 8.190 nan 0.000 0.447 42 F N 0.078 119.904 119.950 -0.207 0.000 2.259 42 F HA 0.007 4.531 4.527 -0.005 0.000 0.298 42 F C 2.470 178.195 175.800 -0.126 0.000 1.088 42 F CA 0.624 58.552 58.000 -0.119 0.000 1.358 42 F CB -0.832 38.226 39.000 0.097 0.000 1.040 42 F HN 0.062 nan 8.300 nan 0.000 0.505 43 R N 0.487 121.024 120.500 0.062 0.000 2.092 43 R HA -0.096 4.240 4.340 -0.007 0.000 0.231 43 R C 0.782 177.061 176.300 -0.035 0.000 1.119 43 R CA 0.764 56.876 56.100 0.019 0.000 0.970 43 R CB -0.966 29.337 30.300 0.006 0.000 0.864 43 R HN 0.281 nan 8.270 nan 0.000 0.440 47 R N 0.178 120.697 120.500 0.033 0.000 2.090 47 R HA 0.059 4.395 4.340 -0.007 0.000 0.228 47 R C 1.662 177.997 176.300 0.059 0.000 1.110 47 R CA 2.293 58.414 56.100 0.036 0.000 0.973 47 R CB -0.910 29.403 30.300 0.022 0.000 0.869 47 R HN 0.559 nan 8.270 nan 0.000 0.440 48 F N 0.811 120.731 119.950 -0.049 0.000 2.126 48 F HA -0.183 4.340 4.527 -0.006 0.000 0.299 48 F C 1.946 177.770 175.800 0.040 0.000 1.096 48 F CA 1.985 59.972 58.000 -0.021 0.000 1.255 48 F CB -0.565 38.389 39.000 -0.077 0.000 0.997 48 F HN 0.023 nan 8.300 nan 0.000 0.479 49 S N -0.044 115.790 115.700 0.223 0.000 2.359 49 S HA -0.258 4.208 4.470 -0.007 0.000 0.223 49 S C 1.964 176.565 174.600 0.001 0.000 1.039 49 S CA 2.093 60.390 58.200 0.162 0.000 1.042 49 S CB -0.981 62.339 63.200 0.199 0.000 0.915 49 S HN 0.534 nan 8.310 nan 0.000 0.439 50 T N 2.886 117.435 114.554 -0.009 0.000 2.684 50 T HA -0.025 4.321 4.350 -0.007 0.000 0.267 50 T C 1.797 176.446 174.700 -0.085 0.000 1.036 50 T CA 1.174 63.251 62.100 -0.038 0.000 1.148 50 T CB -0.517 68.337 68.868 -0.022 0.000 0.863 50 T HN 0.228 nan 8.240 nan 0.000 0.436 51 L N -0.200 120.950 121.223 -0.122 0.000 2.017 51 L HA -0.131 4.205 4.340 -0.007 0.000 0.208 51 L C 2.667 179.422 176.870 -0.192 0.000 1.073 51 L CA 1.579 56.330 54.840 -0.148 0.000 0.745 51 L CB -0.650 41.314 42.059 -0.158 0.000 0.894 51 L HN 0.440 nan 8.230 nan 0.000 0.432 52 H N -0.113 118.673 119.070 -0.474 0.000 2.326 52 H HA -0.135 4.417 4.556 -0.006 0.000 0.301 52 H C 2.108 177.271 175.328 -0.275 0.000 1.081 52 H CA 1.323 57.074 56.048 -0.496 0.000 1.334 52 H CB 0.130 29.393 29.762 -0.832 0.000 1.385 52 H HN 0.352 nan 8.280 nan 0.000 0.504 53 G N 0.608 109.290 108.800 -0.197 0.000 2.469 53 G HA2 -0.288 3.668 3.960 -0.007 0.000 0.219 53 G HA3 -0.288 3.668 3.960 -0.007 0.000 0.219 53 G C 1.300 176.109 174.900 -0.151 0.000 1.150 53 G CA 1.124 46.127 45.100 -0.161 0.000 0.763 53 G HN 0.427 nan 8.290 nan 0.000 0.561 54 D N 0.006 120.329 120.400 -0.129 0.000 2.144 54 D HA -0.074 4.562 4.640 -0.007 0.000 0.200 54 D C 2.229 178.470 176.300 -0.098 0.000 0.978 54 D CA 0.933 54.877 54.000 -0.095 0.000 0.833 54 D CB -0.279 40.477 40.800 -0.074 0.000 0.961 54 D HN 0.518 nan 8.370 nan 0.000 0.470 55 E N 0.515 120.633 120.200 -0.136 0.000 2.058 55 E HA -0.171 4.175 4.350 -0.007 0.000 0.194 55 E C 2.258 178.799 176.600 -0.099 0.000 0.997 55 E CA 0.803 57.135 56.400 -0.114 0.000 0.801 55 E CB -0.123 29.490 29.700 -0.145 0.000 0.746 55 E HN 0.255 nan 8.360 nan 0.000 0.450 56 I N 0.753 121.219 120.570 -0.173 0.000 2.286 56 I HA -0.254 3.912 4.170 -0.007 0.000 0.248 56 I C 2.516 178.611 176.117 -0.036 0.000 1.115 56 I CA 1.115 62.365 61.300 -0.082 0.000 1.392 56 I CB -0.158 37.760 38.000 -0.136 0.000 1.065 56 I HN 0.027 nan 8.210 nan 0.000 0.418 57 K N 0.300 120.663 120.400 -0.061 0.000 2.097 57 K HA -0.236 4.080 4.320 -0.007 0.000 0.206 57 K C 2.190 178.776 176.600 -0.023 0.000 1.049 57 K CA 1.245 57.507 56.287 -0.041 0.000 0.933 57 K CB -0.180 32.289 32.500 -0.052 0.000 0.717 57 K HN 0.336 nan 8.250 nan 0.000 0.442 58 Q N 1.016 120.802 119.800 -0.024 0.000 2.061 58 Q HA -0.189 4.147 4.340 -0.007 0.000 0.204 58 Q C 2.021 178.024 176.000 0.005 0.000 0.984 58 Q CA 1.543 57.340 55.803 -0.010 0.000 0.846 58 Q CB 0.095 28.827 28.738 -0.011 0.000 0.902 58 Q HN 0.247 nan 8.270 nan 0.000 0.421 59 R N -0.456 120.055 120.500 0.017 0.000 2.105 59 R HA -0.084 4.252 4.340 -0.007 0.000 0.239 59 R C 2.299 178.621 176.300 0.037 0.000 1.135 59 R CA 1.562 57.684 56.100 0.038 0.000 0.967 59 R CB -0.138 30.206 30.300 0.073 0.000 0.861 59 R HN 0.138 nan 8.270 nan 0.000 0.442 60 S N 0.365 116.083 115.700 0.030 0.000 2.522 60 S HA 0.034 4.500 4.470 -0.007 0.000 0.227 60 S C 1.517 176.126 174.600 0.015 0.000 0.986 60 S CA 0.417 58.634 58.200 0.029 0.000 0.929 60 S CB 0.037 63.248 63.200 0.017 0.000 0.769 60 S HN 0.286 nan 8.310 nan 0.000 0.529 61 R N 1.548 122.053 120.500 0.008 0.000 2.159 61 R HA 0.002 4.338 4.340 -0.007 0.000 0.237 61 R C 2.229 178.534 176.300 0.008 0.000 1.131 61 R CA 1.182 57.284 56.100 0.003 0.000 0.982 61 R CB -0.356 29.944 30.300 -0.000 0.000 0.868 61 R HN 0.384 nan 8.270 nan 0.000 0.453 62 A N 0.513 123.341 122.820 0.014 0.000 2.168 62 A HA 0.092 4.408 4.320 -0.007 0.000 0.215 62 A C 0.721 178.316 177.584 0.017 0.000 1.152 62 A CA 0.618 52.664 52.037 0.015 0.000 0.716 62 A CB 0.100 19.110 19.000 0.018 0.000 0.794 62 A HN 0.092 nan 8.150 nan 0.000 0.465 63 L N -1.148 120.087 121.223 0.020 0.000 2.388 63 L HA 0.370 4.706 4.340 -0.007 0.000 0.264 63 L C -0.152 176.728 176.870 0.018 0.000 0.998 63 L CA -0.712 54.142 54.840 0.024 0.000 0.817 63 L CB 2.109 44.191 42.059 0.038 0.000 1.338 63 L HN 0.150 nan 8.230 nan 0.000 0.414 64 E N 2.686 122.896 120.200 0.017 0.000 2.217 64 E HA 0.304 4.650 4.350 -0.007 0.000 0.279 64 E C -1.195 175.415 176.600 0.016 0.000 1.068 64 E CA -0.342 56.065 56.400 0.012 0.000 0.882 64 E CB 0.716 30.423 29.700 0.011 0.000 1.039 64 E HN 0.385 nan 8.360 nan 0.000 0.418 65 L N 6.529 127.756 121.223 0.007 0.000 2.334 65 L HA 0.421 4.757 4.340 -0.007 0.000 0.277 65 L C -1.738 175.130 176.870 -0.003 0.000 1.075 65 L CA -2.039 52.805 54.840 0.008 0.000 0.804 65 L CB 0.909 42.963 42.059 -0.009 0.000 1.174 65 L HN 0.496 nan 8.230 nan 0.000 0.438 66 P HA 0.122 nan 4.420 nan 0.000 0.278 66 P C -1.027 176.246 177.300 -0.046 0.000 1.238 66 P CA -0.628 62.467 63.100 -0.007 0.000 0.794 66 P CB 0.961 32.672 31.700 0.018 0.000 0.955 67 K N 2.978 123.347 120.400 -0.051 0.000 2.339 67 K HA 0.238 4.554 4.320 -0.007 0.000 0.286 67 K C -0.130 176.411 176.600 -0.097 0.000 1.050 67 K CA -0.365 55.874 56.287 -0.079 0.000 0.956 67 K CB 0.081 32.544 32.500 -0.061 0.000 0.990 67 K HN 0.416 nan 8.250 nan 0.000 0.475 71 W N 2.738 123.859 121.300 -0.299 0.000 2.525 71 W HA 0.364 5.020 4.660 -0.007 0.000 0.259 71 W C 1.690 178.097 176.519 -0.186 0.000 1.253 71 W CA 1.061 58.280 57.345 -0.210 0.000 1.262 71 W CB -0.724 28.674 29.460 -0.103 0.000 1.122 71 W HN 0.319 nan 8.180 nan 0.000 0.607 72 Q N -0.048 119.514 119.800 -0.396 0.000 2.436 72 Q HA -0.114 4.222 4.340 -0.007 0.000 0.209 72 Q C 1.035 176.977 176.000 -0.098 0.000 0.965 72 Q CA 1.588 57.303 55.803 -0.147 0.000 0.910 72 Q CB -0.318 28.303 28.738 -0.196 0.000 0.980 72 Q HN 0.789 nan 8.270 nan 0.000 0.491 73 Y N -3.441 116.775 120.300 -0.140 0.000 2.449 73 Y HA 0.366 4.912 4.550 -0.007 0.000 0.278 73 Y C 0.179 176.088 175.900 0.015 0.000 1.066 73 Y CA -0.819 57.217 58.100 -0.107 0.000 1.166 73 Y CB 0.045 38.389 38.460 -0.193 0.000 1.346 73 Y HN -0.287 nan 8.280 nan 0.000 0.562 74 R N 1.429 121.685 120.500 -0.406 0.000 2.623 74 R HA -0.019 4.317 4.340 -0.007 0.000 0.271 74 R C -0.833 175.577 176.300 0.183 0.000 1.043 74 R CA -0.248 55.803 56.100 -0.082 0.000 1.083 74 R CB 0.243 30.434 30.300 -0.182 0.000 0.974 74 R HN 0.204 nan 8.270 nan 0.000 0.436 75 W N 2.674 123.940 121.300 -0.057 0.000 2.209 75 W HA -0.013 4.643 4.660 -0.007 0.000 0.344 75 W C 1.048 177.569 176.519 0.003 0.000 1.285 75 W CA -0.021 57.285 57.345 -0.065 0.000 1.267 75 W CB 0.027 29.408 29.460 -0.131 0.000 1.167 75 W HN 0.324 nan 8.180 nan 0.000 0.574 76 K N 1.499 122.016 120.400 0.196 0.000 2.414 76 K HA 0.032 4.348 4.320 -0.007 0.000 0.272 76 K C 0.609 177.374 176.600 0.274 0.000 0.993 76 K CA 0.027 56.414 56.287 0.166 0.000 0.964 76 K CB 0.475 33.032 32.500 0.094 0.000 0.925 76 K HN 0.550 nan 8.250 nan 0.000 0.487 77 T N 2.022 116.677 114.554 0.168 0.000 2.919 77 T HA 0.245 4.591 4.350 -0.007 0.000 0.302 77 T C -1.910 172.848 174.700 0.097 0.000 1.031 77 T CA -1.428 60.749 62.100 0.128 0.000 1.127 77 T CB 0.856 69.751 68.868 0.045 0.000 0.952 77 T HN 0.411 nan 8.240 nan 0.000 0.540 78 P HA 0.359 nan 4.420 nan 0.000 0.277 78 P C -2.627 174.575 177.300 -0.163 0.000 1.276 78 P CA -1.627 61.388 63.100 -0.141 0.000 0.788 78 P CB -1.047 30.378 31.700 -0.459 0.000 1.114 79 P HA 0.163 nan 4.420 nan 0.000 0.262 79 P C -0.038 177.040 177.300 -0.369 0.000 1.182 79 P CA 0.695 63.575 63.100 -0.367 0.000 0.761 79 P CB -0.381 30.950 31.700 -0.614 0.000 0.795 80 E N 1.542 121.608 120.200 -0.222 0.000 2.206 80 E HA 0.540 4.886 4.350 -0.007 0.000 0.244 80 E C -0.261 176.265 176.600 -0.124 0.000 1.055 80 E CA -0.344 55.973 56.400 -0.138 0.000 0.970 80 E CB -0.046 29.601 29.700 -0.088 0.000 1.256 80 E HN 0.612 nan 8.360 nan 0.000 0.456 81 V N -0.332 119.499 119.914 -0.139 0.000 2.808 81 V HA 0.806 4.922 4.120 -0.007 0.000 0.308 81 V C 0.882 176.983 176.094 0.012 0.000 1.099 81 V CA -0.326 61.922 62.300 -0.087 0.000 0.920 81 V CB 2.463 nan 31.823 nan 0.000 1.014 81 V HN 0.538 nan 8.190 nan 0.000 0.425 82 G N 1.972 110.798 108.800 0.043 0.000 3.414 82 G HA2 0.575 4.531 3.960 -0.007 0.000 0.258 82 G HA3 0.575 4.531 3.960 -0.007 0.000 0.258 82 G C 0.581 175.482 174.900 0.002 0.000 1.348 82 G CA 1.671 46.776 45.100 0.009 0.000 1.319 82 G HN 2.354 nan 8.290 nan 0.000 0.555 83 D N -1.873 118.526 120.400 -0.001 0.000 2.661 83 D HA -0.110 4.526 4.640 -0.007 0.000 0.183 83 D C 0.364 176.644 176.300 -0.034 0.000 0.935 83 D CA 1.530 55.519 54.000 -0.019 0.000 1.004 83 D CB -1.704 39.081 40.800 -0.025 0.000 1.053 83 D HN 0.882 nan 8.370 nan 0.000 0.459 89 Y N 2.479 122.288 120.300 -0.819 0.000 2.128 89 Y HA -0.041 4.506 4.550 -0.006 0.000 0.284 89 Y C 0.391 176.152 175.900 -0.231 0.000 1.154 89 Y CA 1.840 59.607 58.100 -0.555 0.000 1.149 89 Y CB -0.035 37.924 38.460 -0.835 0.000 0.976 89 Y HN 0.444 nan 8.280 nan 0.000 0.505 93 P HA -0.105 nan 4.420 nan 0.000 0.216 93 P C 1.203 178.572 177.300 0.115 0.000 1.153 93 P CA 0.884 64.046 63.100 0.104 0.000 0.858 93 P CB -0.144 31.608 31.700 0.086 0.000 0.789 94 Y N -0.070 120.180 120.300 -0.083 0.000 2.165 94 Y HA -0.267 4.279 4.550 -0.007 0.000 0.286 94 Y C 2.307 178.154 175.900 -0.087 0.000 1.155 94 Y CA 1.842 59.869 58.100 -0.121 0.000 1.164 94 Y CB -1.088 37.211 38.460 -0.269 0.000 0.978 94 Y HN 0.153 nan 8.280 nan 0.000 0.513 95 H N -1.311 117.658 119.070 -0.167 0.000 2.428 95 H HA 0.057 4.610 4.556 -0.006 0.000 0.296 95 H C 2.264 177.526 175.328 -0.109 0.000 1.062 95 H CA 0.570 56.411 56.048 -0.345 0.000 1.350 95 H CB -0.008 29.292 29.762 -0.770 0.000 1.403 95 H HN 0.429 nan 8.280 nan 0.000 0.533 96 A N 0.889 123.796 122.820 0.145 0.000 1.898 96 A HA -0.100 4.216 4.320 -0.007 0.000 0.216 96 A C 2.243 180.030 177.584 0.338 0.000 1.181 96 A CA 0.972 53.169 52.037 0.267 0.000 0.620 96 A CB -0.641 18.564 19.000 0.341 0.000 0.819 96 A HN 0.276 nan 8.150 nan 0.000 0.442 97 L N -1.022 120.395 121.223 0.324 0.000 2.046 97 L HA -0.176 4.160 4.340 -0.007 0.000 0.208 97 L C 2.885 179.838 176.870 0.138 0.000 1.077 97 L CA 1.365 56.386 54.840 0.300 0.000 0.747 97 L CB -0.426 41.746 42.059 0.188 0.000 0.896 97 L HN 0.342 nan 8.230 nan 0.000 0.432 98 R N -1.261 119.241 120.500 0.003 0.000 2.092 98 R HA -0.207 4.129 4.340 -0.007 0.000 0.231 98 R C 2.311 178.640 176.300 0.048 0.000 1.119 98 R CA 1.561 57.636 56.100 -0.040 0.000 0.970 98 R CB -0.480 29.707 30.300 -0.189 0.000 0.864 98 R HN 0.281 nan 8.270 nan 0.000 0.440 99 Y N 1.309 121.604 120.300 -0.009 0.000 2.145 99 Y HA -0.193 4.353 4.550 -0.007 0.000 0.286 99 Y C 2.207 178.034 175.900 -0.120 0.000 1.145 99 Y CA 1.151 59.246 58.100 -0.008 0.000 1.148 99 Y CB -0.543 37.964 38.460 0.079 0.000 0.981 99 Y HN 0.024 nan 8.280 nan 0.000 0.507 100 A N 0.778 123.500 122.820 -0.163 0.000 1.877 100 A HA -0.194 4.122 4.320 -0.007 0.000 0.216 100 A C 2.464 179.843 177.584 -0.343 0.000 1.186 100 A CA 1.775 53.605 52.037 -0.345 0.000 0.620 100 A CB -0.886 18.184 19.000 0.117 0.000 0.822 100 A HN 0.528 nan 8.150 nan 0.000 0.443 101 R N -0.350 120.084 120.500 -0.110 0.000 2.083 101 R HA -0.209 4.127 4.340 -0.007 0.000 0.237 101 R C 1.588 177.780 176.300 -0.180 0.000 1.137 101 R CA 2.020 58.070 56.100 -0.084 0.000 0.951 101 R CB -0.493 29.805 30.300 -0.004 0.000 0.851 101 R HN 0.446 nan 8.270 nan 0.000 0.434 102 D N 0.272 120.548 120.400 -0.207 0.000 2.133 102 D HA -0.191 4.445 4.640 -0.007 0.000 0.192 102 D C 1.517 177.601 176.300 -0.359 0.000 1.001 102 D CA 1.319 55.187 54.000 -0.220 0.000 0.844 102 D CB -0.399 40.303 40.800 -0.163 0.000 0.944 102 D HN 0.351 nan 8.370 nan 0.000 0.447 103 N N 0.461 118.748 118.700 -0.689 0.000 2.354 103 N HA -0.081 4.655 4.740 -0.007 0.000 0.179 103 N C 1.594 176.701 175.510 -0.671 0.000 1.021 103 N CA 0.402 52.873 53.050 -0.965 0.000 0.887 103 N CB 0.112 37.319 38.487 -2.135 0.000 0.974 103 N HN 0.275 nan 8.380 nan 0.000 0.437 104 E N 1.471 121.390 120.200 -0.468 0.000 2.058 104 E HA -0.103 4.243 4.350 -0.007 0.000 0.194 104 E C 2.149 178.704 176.600 -0.075 0.000 0.997 104 E CA 0.593 56.912 56.400 -0.136 0.000 0.801 104 E CB -0.212 29.485 29.700 -0.004 0.000 0.746 104 E HN 0.414 nan 8.360 nan 0.000 0.450 105 I N 0.678 121.187 120.570 -0.102 0.000 2.226 105 I HA -0.281 3.885 4.170 -0.007 0.000 0.245 105 I C 2.617 178.707 176.117 -0.045 0.000 1.100 105 I CA 1.092 62.361 61.300 -0.050 0.000 1.374 105 I CB -0.234 37.736 38.000 -0.051 0.000 1.057 105 I HN 0.022 nan 8.210 nan 0.000 0.413 106 R N 0.798 121.238 120.500 -0.100 0.000 2.091 106 R HA -0.064 4.272 4.340 -0.007 0.000 0.238 106 R C 1.485 177.767 176.300 -0.029 0.000 1.136 106 R CA 0.988 57.048 56.100 -0.067 0.000 0.959 106 R CB -0.725 29.507 30.300 -0.113 0.000 0.856 106 R HN 0.403 nan 8.270 nan 0.000 0.437 110 Y N 1.327 121.596 120.300 -0.052 0.000 2.128 110 Y HA -0.284 4.262 4.550 -0.007 0.000 0.284 110 Y C 1.942 177.850 175.900 0.013 0.000 1.154 110 Y CA 2.093 60.138 58.100 -0.092 0.000 1.149 110 Y CB -0.202 38.121 38.460 -0.229 0.000 0.976 110 Y HN 0.075 nan 8.280 nan 0.000 0.505 111 Y N 0.702 121.036 120.300 0.057 0.000 2.145 111 Y HA -0.202 4.344 4.550 -0.007 0.000 0.286 111 Y C 2.443 178.327 175.900 -0.027 0.000 1.145 111 Y CA 1.702 59.850 58.100 0.080 0.000 1.148 111 Y CB -0.827 37.815 38.460 0.303 0.000 0.981 111 Y HN 0.100 nan 8.280 nan 0.000 0.507 112 K N -0.288 120.195 120.400 0.139 0.000 2.057 112 K HA -0.225 4.091 4.320 -0.007 0.000 0.207 112 K C 2.055 178.640 176.600 -0.025 0.000 1.049 112 K CA 1.657 57.975 56.287 0.052 0.000 0.931 112 K CB -0.139 32.391 32.500 0.050 0.000 0.714 112 K HN 0.136 nan 8.250 nan 0.000 0.440 113 E N 0.802 120.958 120.200 -0.073 0.000 2.072 113 E HA -0.116 4.230 4.350 -0.007 0.000 0.191 113 E C 1.748 178.260 176.600 -0.147 0.000 0.985 113 E CA 1.320 57.661 56.400 -0.098 0.000 0.801 113 E CB -0.088 29.557 29.700 -0.092 0.000 0.750 113 E HN 0.299 nan 8.360 nan 0.000 0.452 114 A N 0.739 123.402 122.820 -0.262 0.000 1.873 114 A HA -0.046 4.270 4.320 -0.007 0.000 0.215 114 A C 2.435 179.928 177.584 -0.152 0.000 1.186 114 A CA 1.974 53.880 52.037 -0.219 0.000 0.616 114 A CB -1.059 17.804 19.000 -0.228 0.000 0.823 114 A HN 0.359 nan 8.150 nan 0.000 0.442 115 A N -0.326 122.417 122.820 -0.130 0.000 1.978 115 A HA 0.146 4.462 4.320 -0.007 0.000 0.220 115 A C 2.411 179.935 177.584 -0.100 0.000 1.170 115 A CA 2.116 54.069 52.037 -0.139 0.000 0.636 115 A CB -0.793 18.147 19.000 -0.099 0.000 0.810 115 A HN 1.023 nan 8.150 nan 0.000 0.448 116 A N -0.281 122.494 122.820 -0.075 0.000 1.930 116 A HA -0.061 4.255 4.320 -0.007 0.000 0.215 116 A C 1.738 179.290 177.584 -0.052 0.000 1.176 116 A CA 1.458 53.462 52.037 -0.054 0.000 0.632 116 A CB -0.419 18.557 19.000 -0.039 0.000 0.819 116 A HN 0.669 nan 8.150 nan 0.000 0.445 117 N N -0.735 117.930 118.700 -0.058 0.000 2.282 117 N HA 0.115 4.851 4.740 -0.007 0.000 0.185 117 N C -0.293 175.192 175.510 -0.043 0.000 1.099 117 N CA -0.060 52.965 53.050 -0.042 0.000 0.878 117 N CB 0.482 38.950 38.487 -0.032 0.000 0.993 117 N HN 0.188 nan 8.380 nan 0.000 0.481 118 S N 0.082 115.744 115.700 -0.064 0.000 2.562 118 S HA 0.392 4.858 4.470 -0.007 0.000 0.275 118 S C 1.008 175.571 174.600 -0.062 0.000 1.281 118 S CA -0.695 57.468 58.200 -0.061 0.000 1.045 118 S CB 1.741 64.887 63.200 -0.091 0.000 0.962 118 S HN 0.287 nan 8.310 nan 0.000 0.503 119 A N 1.200 123.992 122.820 -0.045 0.000 2.081 119 A HA 0.096 4.412 4.320 -0.007 0.000 0.214 119 A C 0.781 178.334 177.584 -0.052 0.000 1.158 119 A CA 0.246 52.258 52.037 -0.042 0.000 0.724 119 A CB -0.126 18.859 19.000 -0.025 0.000 0.826 119 A HN 0.727 nan 8.150 nan 0.000 0.463 120 D N 0.200 120.563 120.400 -0.062 0.000 2.371 120 D HA 0.188 4.824 4.640 -0.007 0.000 0.256 120 D C -1.730 174.508 176.300 -0.104 0.000 1.193 120 D CA -1.936 52.022 54.000 -0.071 0.000 0.881 120 D CB 1.283 42.044 40.800 -0.065 0.000 1.143 120 D HN 0.017 nan 8.370 nan 0.000 0.473 121 P HA -0.131 nan 4.420 nan 0.000 0.218 121 P C 1.024 178.242 177.300 -0.137 0.000 1.148 121 P CA 0.845 63.885 63.100 -0.100 0.000 0.822 121 P CB 0.400 32.057 31.700 -0.072 0.000 0.784 122 E N -0.261 119.857 120.200 -0.137 0.000 2.153 122 E HA -0.119 4.227 4.350 -0.007 0.000 0.194 122 E C 1.786 178.198 176.600 -0.313 0.000 0.988 122 E CA 0.926 57.222 56.400 -0.174 0.000 0.811 122 E CB -1.023 28.606 29.700 -0.118 0.000 0.746 122 E HN -0.055 nan 8.360 nan 0.000 0.466 123 V N 0.807 120.508 119.914 -0.355 0.000 2.379 123 V HA -0.218 3.898 4.120 -0.007 0.000 0.245 123 V C 2.162 177.907 176.094 -0.583 0.000 1.044 123 V CA 1.938 63.852 62.300 -0.643 0.000 1.036 123 V CB -0.415 31.133 31.823 -0.459 0.000 0.664 123 V HN 0.243 nan 8.190 nan 0.000 0.453 124 K N -0.132 120.068 120.400 -0.334 0.000 2.074 124 K HA -0.254 4.062 4.320 -0.007 0.000 0.209 124 K C 2.404 178.858 176.600 -0.243 0.000 1.048 124 K CA 1.895 58.037 56.287 -0.241 0.000 0.926 124 K CB -0.255 32.151 32.500 -0.156 0.000 0.713 124 K HN 0.317 nan 8.250 nan 0.000 0.444 125 R N 1.038 121.390 120.500 -0.247 0.000 2.057 125 R HA -0.041 4.295 4.340 -0.007 0.000 0.229 125 R C 2.336 178.461 176.300 -0.291 0.000 1.136 125 R CA 1.010 56.984 56.100 -0.208 0.000 0.952 125 R CB -0.148 30.055 30.300 -0.162 0.000 0.848 125 R HN 0.108 nan 8.270 nan 0.000 0.430 126 L N -0.328 120.622 121.223 -0.454 0.000 2.093 126 L HA -0.022 4.314 4.340 -0.007 0.000 0.208 126 L C 2.576 179.006 176.870 -0.733 0.000 1.085 126 L CA 1.206 55.610 54.840 -0.727 0.000 0.755 126 L CB -0.707 40.861 42.059 -0.818 0.000 0.904 126 L HN 0.447 nan 8.230 nan 0.000 0.435 127 G N -0.068 108.393 108.800 -0.564 0.000 2.440 127 G HA2 -0.276 3.680 3.960 -0.007 0.000 0.218 127 G HA3 -0.276 3.680 3.960 -0.007 0.000 0.218 127 G C 1.771 176.640 174.900 -0.051 0.000 1.154 127 G CA 0.908 45.914 45.100 -0.156 0.000 0.767 127 G HN 0.464 nan 8.290 nan 0.000 0.552 128 A N 0.873 123.625 122.820 -0.114 0.000 1.898 128 A HA -0.007 4.309 4.320 -0.007 0.000 0.216 128 A C 2.115 179.694 177.584 -0.009 0.000 1.181 128 A CA 2.045 54.057 52.037 -0.042 0.000 0.620 128 A CB -0.379 18.585 19.000 -0.060 0.000 0.819 128 A HN 0.271 nan 8.150 nan 0.000 0.442 129 D N -0.544 119.833 120.400 -0.040 0.000 2.097 129 D HA -0.116 4.520 4.640 -0.007 0.000 0.195 129 D C 1.651 178.067 176.300 0.194 0.000 0.989 129 D CA 1.121 55.156 54.000 0.059 0.000 0.827 129 D CB -0.415 40.420 40.800 0.059 0.000 0.966 129 D HN 0.384 nan 8.370 nan 0.000 0.456 130 F N 1.239 121.142 119.950 -0.078 0.000 2.146 130 F HA 0.035 4.558 4.527 -0.007 0.000 0.298 130 F C 2.494 178.197 175.800 -0.162 0.000 1.096 130 F CA 0.287 58.145 58.000 -0.237 0.000 1.275 130 F CB -1.321 37.237 39.000 -0.737 0.000 1.008 130 F HN -0.095 nan 8.300 nan 0.000 0.480 131 A N 0.198 123.121 122.820 0.171 0.000 1.902 131 A HA -0.074 4.242 4.320 -0.007 0.000 0.217 131 A C 2.508 180.146 177.584 0.089 0.000 1.181 131 A CA 2.005 54.166 52.037 0.208 0.000 0.623 131 A CB -1.223 17.892 19.000 0.191 0.000 0.818 131 A HN 0.281 nan 8.150 nan 0.000 0.443 132 A N -0.505 122.347 122.820 0.054 0.000 1.902 132 A HA -0.193 4.123 4.320 -0.007 0.000 0.217 132 A C 1.954 179.512 177.584 -0.043 0.000 1.181 132 A CA 1.817 53.862 52.037 0.013 0.000 0.623 132 A CB -0.556 18.456 19.000 0.020 0.000 0.818 132 A HN 0.634 nan 8.150 nan 0.000 0.443 133 E N -0.539 119.620 120.200 -0.069 0.000 2.038 133 E HA -0.196 4.150 4.350 -0.007 0.000 0.195 133 E C 2.049 178.324 176.600 -0.542 0.000 1.000 133 E CA 1.314 57.569 56.400 -0.241 0.000 0.803 133 E CB -0.068 29.512 29.700 -0.200 0.000 0.750 133 E HN 0.508 nan 8.360 nan 0.000 0.448 134 E N 0.046 120.038 120.200 -0.347 0.000 2.153 134 E HA -0.169 4.177 4.350 -0.007 0.000 0.194 134 E C 1.927 178.412 176.600 -0.192 0.000 0.988 134 E CA 0.945 57.148 56.400 -0.327 0.000 0.811 134 E CB -0.264 29.471 29.700 0.059 0.000 0.746 134 E HN 0.276 nan 8.360 nan 0.000 0.466 135 A N 1.379 124.141 122.820 -0.096 0.000 1.933 135 A HA -0.205 4.111 4.320 -0.007 0.000 0.218 135 A C 2.019 179.583 177.584 -0.033 0.000 1.175 135 A CA 1.450 53.468 52.037 -0.031 0.000 0.628 135 A CB -0.410 18.587 19.000 -0.005 0.000 0.814 135 A HN 0.215 nan 8.150 nan 0.000 0.444 136 E N -1.001 119.148 120.200 -0.085 0.000 2.150 136 E HA -0.180 4.165 4.350 -0.007 0.000 0.193 136 E C 1.719 178.363 176.600 0.074 0.000 0.985 136 E CA 1.144 57.533 56.400 -0.019 0.000 0.814 136 E CB -0.291 29.390 29.700 -0.033 0.000 0.752 136 E HN 0.861 nan 8.360 nan 0.000 0.466 137 H N -0.436 118.590 119.070 -0.073 0.000 2.389 137 H HA -0.064 4.488 4.556 -0.007 0.000 0.299 137 H C 2.272 177.596 175.328 -0.006 0.000 1.081 137 H CA 0.775 56.778 56.048 -0.075 0.000 1.345 137 H CB 0.286 29.973 29.762 -0.126 0.000 1.393 137 H HN -0.016 nan 8.280 nan 0.000 0.520 138 V N 0.600 120.591 119.914 0.127 0.000 2.295 138 V HA -0.233 3.883 4.120 -0.007 0.000 0.246 138 V C 2.491 178.636 176.094 0.084 0.000 1.049 138 V CA 1.394 63.745 62.300 0.085 0.000 1.024 138 V CB -0.410 31.442 31.823 0.049 0.000 0.648 138 V HN 0.239 nan 8.190 nan 0.000 0.447 139 V N 0.365 120.322 119.914 0.071 0.000 2.332 139 V HA -0.292 3.824 4.120 -0.007 0.000 0.248 139 V C 2.723 178.871 176.094 0.089 0.000 1.055 139 V CA 2.125 64.464 62.300 0.065 0.000 1.038 139 V CB -1.186 30.665 31.823 0.046 0.000 0.651 139 V HN 0.568 nan 8.190 nan 0.000 0.450 140 A N -0.272 122.616 122.820 0.113 0.000 1.877 140 A HA -0.176 4.140 4.320 -0.007 0.000 0.216 140 A C 2.208 179.942 177.584 0.250 0.000 1.186 140 A CA 1.913 54.046 52.037 0.161 0.000 0.620 140 A CB -0.567 18.518 19.000 0.142 0.000 0.822 140 A HN 0.511 nan 8.150 nan 0.000 0.443 141 L N -0.538 120.804 121.223 0.198 0.000 2.083 141 L HA -0.191 4.145 4.340 -0.007 0.000 0.209 141 L C 2.072 179.068 176.870 0.211 0.000 1.083 141 L CA 1.295 56.267 54.840 0.219 0.000 0.752 141 L CB -0.675 41.480 42.059 0.160 0.000 0.899 141 L HN 0.300 nan 8.230 nan 0.000 0.433 142 D N 0.431 120.917 120.400 0.143 0.000 2.123 142 D HA -0.185 4.451 4.640 -0.007 0.000 0.196 142 D C 2.192 178.550 176.300 0.097 0.000 0.992 142 D CA 1.280 55.345 54.000 0.109 0.000 0.833 142 D CB -0.036 40.808 40.800 0.073 0.000 0.954 142 D HN 0.275 nan 8.370 nan 0.000 0.455 143 K N -0.676 119.771 120.400 0.079 0.000 2.097 143 K HA -0.132 4.184 4.320 -0.007 0.000 0.205 143 K C 2.164 178.709 176.600 -0.091 0.000 1.050 143 K CA 0.791 57.065 56.287 -0.022 0.000 0.938 143 K CB -0.113 32.348 32.500 -0.064 0.000 0.718 143 K HN 0.209 nan 8.250 nan 0.000 0.442 144 W N 1.049 122.356 121.300 0.011 0.000 2.379 144 W HA -0.038 4.620 4.660 -0.002 0.000 0.307 144 W C 1.852 178.392 176.519 0.035 0.000 1.200 144 W CA 0.732 58.081 57.345 0.006 0.000 1.297 144 W CB -0.215 29.236 29.460 -0.014 0.000 1.140 144 W HN -0.052 nan 8.180 nan 0.000 0.507 145 I N 0.170 120.911 120.570 0.284 0.000 2.208 145 I HA -0.325 3.841 4.170 -0.007 0.000 0.245 145 I C 2.278 178.506 176.117 0.184 0.000 1.097 145 I CA 1.512 62.961 61.300 0.248 0.000 1.363 145 I CB -0.606 37.513 38.000 0.198 0.000 1.051 145 I HN 0.035 nan 8.210 nan 0.000 0.413 146 E N 0.735 120.995 120.200 0.100 0.000 2.086 146 E HA -0.259 4.087 4.350 -0.007 0.000 0.200 146 E C 1.807 178.405 176.600 -0.003 0.000 1.012 146 E CA 1.237 57.658 56.400 0.034 0.000 0.812 146 E CB -0.024 29.669 29.700 -0.011 0.000 0.743 146 E HN 0.379 nan 8.360 nan 0.000 0.453 147 K N 0.196 120.571 120.400 -0.042 0.000 2.426 147 K HA 0.071 4.387 4.320 -0.007 0.000 0.193 147 K C 0.376 176.969 176.600 -0.011 0.000 1.028 147 K CA 0.274 56.510 56.287 -0.085 0.000 1.047 147 K CB 0.567 32.924 32.500 -0.237 0.000 0.821 147 K HN -0.025 nan 8.250 nan 0.000 0.513 148 T N 4.834 119.431 114.554 0.072 0.000 2.743 148 T HA 0.198 4.544 4.350 -0.007 0.000 0.293 148 T C -2.378 172.341 174.700 0.033 0.000 0.945 148 T CA -1.357 60.814 62.100 0.118 0.000 1.030 148 T CB 1.571 70.582 68.868 0.239 0.000 0.912 148 T HN 0.061 nan 8.240 nan 0.000 0.483 149 P HA 0.218 nan 4.420 nan 0.000 0.272 149 P C -0.574 176.628 177.300 -0.164 0.000 1.223 149 P CA -0.700 62.353 63.100 -0.078 0.000 0.784 149 P CB 0.677 32.347 31.700 -0.051 0.000 0.923 150 R N 2.686 123.025 120.500 -0.268 0.000 2.265 150 R HA 0.404 4.740 4.340 -0.007 0.000 0.314 150 R C -1.613 174.540 176.300 -0.245 0.000 1.053 150 R CA -1.846 53.994 56.100 -0.432 0.000 0.931 150 R CB -0.953 29.061 30.300 -0.476 0.000 1.024 150 R HN 0.499 nan 8.270 nan 0.000 0.457 151 P HA 0.315 nan 4.420 nan 0.000 0.276 151 P C -0.609 176.645 177.300 -0.077 0.000 1.252 151 P CA -0.519 62.508 63.100 -0.120 0.000 0.802 151 P CB 0.828 32.459 31.700 -0.115 0.000 1.035 152 S N 0.033 115.711 115.700 -0.037 0.000 2.473 152 S HA 0.671 5.137 4.470 -0.007 0.000 0.307 152 S C 0.604 175.213 174.600 0.015 0.000 1.094 152 S CA -0.711 57.483 58.200 -0.009 0.000 1.070 152 S CB 0.328 63.520 63.200 -0.014 0.000 1.019 152 S HN 0.654 nan 8.310 nan 0.000 0.480 153 I N 0.109 120.702 120.570 0.037 0.000 3.524 153 I HA 0.916 5.082 4.170 -0.007 0.000 0.239 153 I C 1.051 177.185 176.117 0.029 0.000 1.291 153 I CA 0.958 62.285 61.300 0.045 0.000 1.048 153 I CB -0.660 37.376 38.000 0.059 0.000 1.528 153 I HN 2.247 nan 8.210 nan 0.000 0.814 154 T N 0.000 114.572 114.554 0.030 0.000 3.816 154 T HA 0.000 4.346 4.350 -0.007 0.000 0.228 154 T CA 0.000 62.114 62.100 0.023 0.000 1.349 154 T CB 0.000 nan 68.868 nan 0.000 0.612 154 T HN 0.000 nan 8.240 nan 0.000 0.658