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 1mbd_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA 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 0.000 176.046 176.094 -0.080 0.000 1.182 1 V CA 0.000 62.289 62.300 -0.018 0.000 1.235 1 V CB 0.000 31.836 31.823 0.021 0.000 1.184 2 L N 2.939 124.063 121.223 -0.165 0.000 2.416 2 L HA 0.620 4.961 4.340 0.002 0.000 0.272 2 L C 1.085 177.844 176.870 -0.185 0.000 1.161 2 L CA 1.203 55.799 54.840 -0.407 0.000 0.845 2 L CB 1.167 42.470 42.059 -1.260 0.000 1.119 2 L HN 1.042 nan 8.230 nan 0.000 0.464 3 S N 0.941 116.548 115.700 -0.155 0.000 2.603 3 S HA 0.135 4.606 4.470 0.002 0.000 0.268 3 S C 1.032 175.676 174.600 0.073 0.000 1.317 3 S CA -0.404 57.788 58.200 -0.013 0.000 1.012 3 S CB 0.915 64.102 63.200 -0.021 0.000 0.926 3 S HN 0.668 nan 8.310 nan 0.000 0.539 4 E N 2.353 122.651 120.200 0.164 0.000 2.086 4 E HA -0.128 4.223 4.350 0.002 0.000 0.200 4 E C 2.091 178.785 176.600 0.156 0.000 1.012 4 E CA 2.034 58.563 56.400 0.214 0.000 0.812 4 E CB -1.136 28.651 29.700 0.146 0.000 0.743 4 E HN 0.900 nan 8.360 nan 0.000 0.453 5 G N -0.182 108.661 108.800 0.072 0.000 2.442 5 G HA2 -0.307 3.654 3.960 0.002 0.000 0.219 5 G HA3 -0.307 3.654 3.960 0.002 0.000 0.219 5 G C 1.378 176.293 174.900 0.024 0.000 1.141 5 G CA 0.968 46.092 45.100 0.041 0.000 0.763 5 G HN 0.346 nan 8.290 nan 0.000 0.554 6 E N -0.372 119.806 120.200 -0.036 0.000 2.047 6 E HA -0.126 4.225 4.350 0.002 0.000 0.191 6 E C 2.217 178.778 176.600 -0.066 0.000 0.987 6 E CA 0.872 57.195 56.400 -0.129 0.000 0.799 6 E CB -0.216 29.322 29.700 -0.270 0.000 0.752 6 E HN 0.723 nan 8.360 nan 0.000 0.449 7 W N 1.352 122.659 121.300 0.012 0.000 2.342 7 W HA -0.186 4.479 4.660 0.008 0.000 0.297 7 W C 2.544 179.087 176.519 0.039 0.000 1.213 7 W CA 0.768 58.123 57.345 0.016 0.000 1.251 7 W CB -0.061 29.402 29.460 0.004 0.000 1.136 7 W HN 0.183 nan 8.180 nan 0.000 0.526 8 Q N 0.515 120.475 119.800 0.267 0.000 2.083 8 Q HA -0.176 4.165 4.340 0.002 0.000 0.198 8 Q C 2.148 178.261 176.000 0.188 0.000 0.969 8 Q CA 1.394 57.312 55.803 0.191 0.000 0.838 8 Q CB -0.371 28.439 28.738 0.119 0.000 0.900 8 Q HN 0.345 nan 8.270 nan 0.000 0.436 9 L N -0.277 121.030 121.223 0.140 0.000 1.990 9 L HA -0.244 4.097 4.340 0.002 0.000 0.213 9 L C 2.424 179.427 176.870 0.223 0.000 1.072 9 L CA 1.116 56.042 54.840 0.145 0.000 0.755 9 L CB -0.632 41.472 42.059 0.074 0.000 0.889 9 L HN 0.134 nan 8.230 nan 0.000 0.432 10 V N 0.067 120.108 119.914 0.212 0.000 2.287 10 V HA -0.293 3.828 4.120 0.002 0.000 0.248 10 V C 2.294 178.562 176.094 0.290 0.000 1.053 10 V CA 1.845 64.295 62.300 0.250 0.000 1.027 10 V CB -0.401 31.561 31.823 0.231 0.000 0.646 10 V HN 0.363 nan 8.190 nan 0.000 0.447 11 L N -0.979 120.414 121.223 0.283 0.000 2.313 11 L HA -0.095 4.246 4.340 0.002 0.000 0.214 11 L C 2.437 179.439 176.870 0.221 0.000 1.119 11 L CA 1.151 56.141 54.840 0.250 0.000 0.809 11 L CB -0.673 41.501 42.059 0.191 0.000 0.933 11 L HN 0.447 nan 8.230 nan 0.000 0.449 12 H N 0.042 119.193 119.070 0.134 0.000 2.307 12 H HA -0.101 4.455 4.556 0.001 0.000 0.303 12 H C 2.054 177.413 175.328 0.051 0.000 1.073 12 H CA 1.777 57.874 56.048 0.081 0.000 1.338 12 H CB 0.123 29.932 29.762 0.079 0.000 1.389 12 H HN -0.004 nan 8.280 nan 0.000 0.503 13 V N 0.082 120.068 119.914 0.120 0.000 2.548 13 V HA -0.211 3.910 4.120 0.002 0.000 0.249 13 V C 2.313 178.309 176.094 -0.163 0.000 1.055 13 V CA 1.472 63.735 62.300 -0.062 0.000 1.065 13 V CB -0.740 31.152 31.823 0.114 0.000 0.681 13 V HN 0.620 nan 8.190 nan 0.000 0.462 14 W N 1.093 122.299 121.300 -0.157 0.000 2.425 14 W HA -0.136 4.524 4.660 0.000 0.000 0.277 14 W C 2.316 178.701 176.519 -0.223 0.000 1.231 14 W CA 1.436 58.671 57.345 -0.183 0.000 1.248 14 W CB 0.015 29.423 29.460 -0.087 0.000 1.117 14 W HN 0.329 nan 8.180 nan 0.000 0.568 15 A N 0.582 123.328 122.820 -0.124 0.000 2.067 15 A HA -0.165 4.156 4.320 0.002 0.000 0.219 15 A C 1.937 179.324 177.584 -0.327 0.000 1.158 15 A CA 1.185 53.108 52.037 -0.190 0.000 0.661 15 A CB -0.407 18.509 19.000 -0.141 0.000 0.801 15 A HN 0.065 nan 8.150 nan 0.000 0.452 16 K N -0.270 119.860 120.400 -0.450 0.000 2.116 16 K HA 0.040 4.361 4.320 0.002 0.000 0.203 16 K C 1.917 178.197 176.600 -0.534 0.000 1.052 16 K CA 1.049 57.057 56.287 -0.466 0.000 0.952 16 K CB -0.956 31.130 32.500 -0.690 0.000 0.729 16 K HN 0.322 nan 8.250 nan 0.000 0.446 17 V N 2.325 121.711 119.914 -0.880 0.000 2.324 17 V HA -0.254 3.867 4.120 0.002 0.000 0.250 17 V C 2.088 177.656 176.094 -0.878 0.000 1.060 17 V CA 1.859 63.385 62.300 -1.289 0.000 1.042 17 V CB -0.527 30.225 31.823 -1.786 0.000 0.650 17 V HN 0.394 nan 8.190 nan 0.000 0.450 18 E N -0.002 119.783 120.200 -0.691 0.000 2.265 18 E HA -0.160 4.191 4.350 0.002 0.000 0.196 18 E C 2.173 178.646 176.600 -0.213 0.000 0.996 18 E CA 1.017 57.186 56.400 -0.386 0.000 0.832 18 E CB -0.260 29.293 29.700 -0.245 0.000 0.756 18 E HN 0.647 nan 8.360 nan 0.000 0.491 19 A N 1.078 123.777 122.820 -0.202 0.000 2.119 19 A HA -0.113 4.208 4.320 0.002 0.000 0.217 19 A C 0.904 178.465 177.584 -0.039 0.000 1.153 19 A CA 0.971 52.955 52.037 -0.088 0.000 0.692 19 A CB 0.310 19.279 19.000 -0.052 0.000 0.799 19 A HN 0.091 nan 8.150 nan 0.000 0.458 20 D N -1.521 118.866 120.400 -0.022 0.000 2.978 20 D HA 0.271 4.912 4.640 0.002 0.000 0.268 20 D C 0.633 177.000 176.300 0.111 0.000 1.252 20 D CA -0.213 53.828 54.000 0.068 0.000 0.771 20 D CB 0.197 41.063 40.800 0.109 0.000 1.361 20 D HN -0.132 nan 8.370 nan 0.000 0.558 21 V N 1.125 121.018 119.914 -0.035 0.000 2.343 21 V HA -0.152 3.969 4.120 0.002 0.000 0.247 21 V C 2.537 178.629 176.094 -0.003 0.000 1.051 21 V CA 2.239 64.490 62.300 -0.081 0.000 1.036 21 V CB -0.539 31.234 31.823 -0.083 0.000 0.654 21 V HN 0.540 nan 8.190 nan 0.000 0.451 22 A N 0.404 123.226 122.820 0.003 0.000 1.898 22 A HA -0.069 4.252 4.320 0.002 0.000 0.216 22 A C 2.420 179.997 177.584 -0.012 0.000 1.181 22 A CA 1.902 53.935 52.037 -0.005 0.000 0.620 22 A CB -1.225 17.770 19.000 -0.007 0.000 0.819 22 A HN 0.519 nan 8.150 nan 0.000 0.442 23 G N -1.184 107.609 108.800 -0.011 0.000 2.421 23 G HA2 -0.243 3.718 3.960 0.002 0.000 0.216 23 G HA3 -0.243 3.718 3.960 0.002 0.000 0.216 23 G C 1.387 176.222 174.900 -0.108 0.000 1.171 23 G CA 1.319 46.377 45.100 -0.070 0.000 0.775 23 G HN 0.686 nan 8.290 nan 0.000 0.543 24 H N 0.161 119.165 119.070 -0.109 0.000 2.387 24 H HA 0.035 4.591 4.556 0.001 0.000 0.299 24 H C 2.797 178.059 175.328 -0.108 0.000 1.090 24 H CA 1.254 57.231 56.048 -0.118 0.000 1.332 24 H CB -0.252 29.409 29.762 -0.169 0.000 1.386 24 H HN 0.362 nan 8.280 nan 0.000 0.516 25 G N 0.104 108.924 108.800 0.033 0.000 2.418 25 G HA2 -0.272 3.689 3.960 0.002 0.000 0.217 25 G HA3 -0.272 3.689 3.960 0.002 0.000 0.217 25 G C 1.480 176.330 174.900 -0.083 0.000 1.158 25 G CA 0.654 45.736 45.100 -0.031 0.000 0.771 25 G HN 0.400 nan 8.290 nan 0.000 0.545 26 Q N 0.003 119.750 119.800 -0.088 0.000 2.050 26 Q HA -0.108 4.233 4.340 0.002 0.000 0.202 26 Q C 2.289 178.208 176.000 -0.135 0.000 0.980 26 Q CA 1.421 57.152 55.803 -0.120 0.000 0.840 26 Q CB -0.141 28.538 28.738 -0.099 0.000 0.898 26 Q HN 0.330 nan 8.270 nan 0.000 0.424 27 D N 0.566 120.895 120.400 -0.118 0.000 2.117 27 D HA -0.111 4.530 4.640 0.002 0.000 0.197 27 D C 1.856 178.088 176.300 -0.112 0.000 0.987 27 D CA 0.895 54.827 54.000 -0.114 0.000 0.829 27 D CB -0.154 40.573 40.800 -0.122 0.000 0.961 27 D HN 0.222 nan 8.370 nan 0.000 0.460 28 I N 0.360 120.874 120.570 -0.093 0.000 2.179 28 I HA -0.239 3.932 4.170 0.002 0.000 0.242 28 I C 2.337 178.337 176.117 -0.195 0.000 1.088 28 I CA 0.786 62.036 61.300 -0.084 0.000 1.357 28 I CB -0.179 37.806 38.000 -0.025 0.000 1.051 28 I HN -0.019 nan 8.210 nan 0.000 0.409 29 L N 0.225 121.275 121.223 -0.287 0.000 2.093 29 L HA -0.188 4.153 4.340 0.002 0.000 0.208 29 L C 2.497 178.898 176.870 -0.781 0.000 1.085 29 L CA 1.295 55.763 54.840 -0.619 0.000 0.755 29 L CB -0.436 41.254 42.059 -0.615 0.000 0.904 29 L HN 0.222 nan 8.230 nan 0.000 0.435 30 I N -0.394 119.944 120.570 -0.388 0.000 2.142 30 I HA -0.292 3.879 4.170 0.002 0.000 0.240 30 I C 2.833 178.841 176.117 -0.182 0.000 1.078 30 I CA 1.015 62.188 61.300 -0.211 0.000 1.343 30 I CB -0.280 37.645 38.000 -0.125 0.000 1.046 30 I HN 0.217 nan 8.210 nan 0.000 0.405 31 R N 1.475 121.864 120.500 -0.186 0.000 2.083 31 R HA -0.223 4.118 4.340 0.002 0.000 0.237 31 R C 2.171 178.383 176.300 -0.146 0.000 1.137 31 R CA 1.785 57.784 56.100 -0.169 0.000 0.951 31 R CB -1.016 29.184 30.300 -0.166 0.000 0.851 31 R HN 0.257 nan 8.270 nan 0.000 0.434 32 L N -0.221 120.904 121.223 -0.164 0.000 1.990 32 L HA -0.127 4.214 4.340 0.002 0.000 0.213 32 L C 1.977 178.867 176.870 0.032 0.000 1.072 32 L CA 1.904 56.712 54.840 -0.052 0.000 0.755 32 L CB -0.800 41.155 42.059 -0.173 0.000 0.889 32 L HN 0.185 nan 8.230 nan 0.000 0.432 33 F N 0.081 120.015 119.950 -0.025 0.000 2.171 33 F HA -0.124 4.404 4.527 0.002 0.000 0.300 33 F C 2.453 178.205 175.800 -0.080 0.000 1.090 33 F CA 1.075 59.050 58.000 -0.042 0.000 1.293 33 F CB -1.020 37.935 39.000 -0.075 0.000 1.013 33 F HN 0.132 nan 8.300 nan 0.000 0.486 34 K N -0.483 119.949 120.400 0.052 0.000 2.116 34 K HA 0.005 4.326 4.320 0.002 0.000 0.203 34 K C 2.137 178.651 176.600 -0.143 0.000 1.052 34 K CA 1.101 57.364 56.287 -0.040 0.000 0.952 34 K CB -0.228 32.232 32.500 -0.067 0.000 0.729 34 K HN 0.117 nan 8.250 nan 0.000 0.446 35 S N -0.063 115.499 115.700 -0.229 0.000 2.436 35 S HA -0.024 4.447 4.470 0.002 0.000 0.228 35 S C 0.360 174.470 174.600 -0.816 0.000 1.014 35 S CA 0.617 58.509 58.200 -0.514 0.000 0.950 35 S CB 0.028 62.849 63.200 -0.631 0.000 0.784 35 S HN 0.305 nan 8.310 nan 0.000 0.504 36 H N -0.330 118.625 119.070 -0.192 0.000 2.607 36 H HA 0.246 4.801 4.556 -0.000 0.000 0.248 36 H C -2.507 172.770 175.328 -0.085 0.000 1.355 36 H CA -1.590 54.306 56.048 -0.253 0.000 1.524 36 H CB 1.024 30.484 29.762 -0.503 0.000 1.563 36 H HN 0.102 nan 8.280 nan 0.000 0.509 37 P HA -0.185 nan 4.420 nan 0.000 0.218 37 P C 1.831 179.161 177.300 0.051 0.000 1.149 37 P CA 1.086 64.205 63.100 0.033 0.000 0.817 37 P CB 0.453 32.153 31.700 -0.001 0.000 0.785 38 E N 0.308 120.540 120.200 0.053 0.000 2.171 38 E HA -0.235 4.116 4.350 0.002 0.000 0.197 38 E C 1.532 178.176 176.600 0.074 0.000 0.997 38 E CA 2.330 58.778 56.400 0.080 0.000 0.810 38 E CB -1.889 27.895 29.700 0.139 0.000 0.738 38 E HN 0.331 nan 8.360 nan 0.000 0.467 39 T N -0.325 114.234 114.554 0.009 0.000 2.881 39 T HA -0.140 4.211 4.350 0.002 0.000 0.270 39 T C 1.952 176.860 174.700 0.346 0.000 1.068 39 T CA 1.159 63.339 62.100 0.134 0.000 1.131 39 T CB -0.393 68.584 68.868 0.182 0.000 0.871 39 T HN 0.146 nan 8.240 nan 0.000 0.479 40 L N 1.260 122.572 121.223 0.149 0.000 2.275 40 L HA 0.201 4.542 4.340 0.002 0.000 0.215 40 L C 2.293 179.199 176.870 0.060 0.000 1.119 40 L CA 1.583 56.352 54.840 -0.118 0.000 0.790 40 L CB -0.883 40.925 42.059 -0.418 0.000 0.919 40 L HN 0.202 nan 8.230 nan 0.000 0.443 41 E N -0.665 119.589 120.200 0.090 0.000 2.418 41 E HA -0.128 4.223 4.350 0.002 0.000 0.197 41 E C 1.833 178.488 176.600 0.092 0.000 1.026 41 E CA 0.471 56.922 56.400 0.084 0.000 0.862 41 E CB -0.021 29.725 29.700 0.078 0.000 0.799 41 E HN 0.244 nan 8.360 nan 0.000 0.518 42 K N -0.388 120.080 120.400 0.113 0.000 2.280 42 K HA -0.075 4.246 4.320 0.002 0.000 0.202 42 K C -0.229 176.235 176.600 -0.227 0.000 1.047 42 K CA 0.521 56.779 56.287 -0.047 0.000 0.942 42 K CB -0.119 32.322 32.500 -0.097 0.000 0.739 42 K HN 0.140 nan 8.250 nan 0.000 0.457 43 F N 1.569 121.518 119.950 -0.003 0.000 2.308 43 F HA 0.140 4.667 4.527 0.001 0.000 0.370 43 F C 1.111 176.841 175.800 -0.116 0.000 1.100 43 F CA -0.655 57.299 58.000 -0.077 0.000 1.108 43 F CB 1.019 40.023 39.000 0.006 0.000 1.293 43 F HN -0.129 nan 8.300 nan 0.000 0.478 44 D N 1.465 121.863 120.400 -0.003 0.000 2.218 44 D HA -0.170 4.471 4.640 0.002 0.000 0.204 44 D C 2.275 178.537 176.300 -0.063 0.000 0.976 44 D CA 1.029 55.018 54.000 -0.019 0.000 0.853 44 D CB 0.041 40.819 40.800 -0.038 0.000 0.939 44 D HN 0.487 nan 8.370 nan 0.000 0.481 45 R N -0.523 119.848 120.500 -0.215 0.000 2.148 45 R HA -0.094 4.247 4.340 0.002 0.000 0.227 45 R C 1.156 177.238 176.300 -0.364 0.000 1.103 45 R CA 1.047 56.890 56.100 -0.430 0.000 0.983 45 R CB 0.045 29.830 30.300 -0.859 0.000 0.874 45 R HN 0.086 nan 8.270 nan 0.000 0.451 46 F N -0.150 119.857 119.950 0.095 0.000 2.746 46 F HA 0.198 4.726 4.527 0.002 0.000 0.313 46 F C 1.401 177.065 175.800 -0.225 0.000 1.095 46 F CA -0.224 57.707 58.000 -0.114 0.000 1.224 46 F CB 0.152 38.962 39.000 -0.316 0.000 1.060 46 F HN -0.043 nan 8.300 nan 0.000 0.584 47 K N 1.115 121.559 120.400 0.073 0.000 2.519 47 K HA -0.170 4.151 4.320 0.002 0.000 0.196 47 K C 1.483 178.084 176.600 0.003 0.000 1.041 47 K CA 1.667 57.956 56.287 0.003 0.000 0.954 47 K CB -0.822 31.698 32.500 0.033 0.000 0.774 47 K HN 0.429 nan 8.250 nan 0.000 0.480 48 H N 0.757 119.836 119.070 0.015 0.000 2.529 48 H HA 0.119 4.676 4.556 0.002 0.000 0.277 48 H C 0.454 175.788 175.328 0.010 0.000 0.999 48 H CA -0.123 55.932 56.048 0.012 0.000 1.256 48 H CB -0.432 29.341 29.762 0.018 0.000 1.402 48 H HN 0.114 nan 8.280 nan 0.000 0.566 49 L N 1.873 122.810 121.223 -0.477 0.000 2.367 49 L HA 0.117 4.458 4.340 0.002 0.000 0.275 49 L C 1.136 177.916 176.870 -0.149 0.000 1.129 49 L CA -0.029 54.631 54.840 -0.300 0.000 0.839 49 L CB 1.146 43.004 42.059 -0.336 0.000 1.133 49 L HN 0.126 nan 8.230 nan 0.000 0.453 50 K N 0.723 121.073 120.400 -0.084 0.000 2.380 50 K HA 0.125 4.446 4.320 0.002 0.000 0.200 50 K C 0.646 177.221 176.600 -0.042 0.000 1.201 50 K CA 0.348 56.604 56.287 -0.052 0.000 0.916 50 K CB 0.821 33.306 32.500 -0.025 0.000 1.187 50 K HN 0.756 nan 8.250 nan 0.000 0.498 51 T N -1.145 113.388 114.554 -0.035 0.000 2.943 51 T HA 0.198 4.549 4.350 0.002 0.000 0.284 51 T C 1.037 175.719 174.700 -0.030 0.000 1.015 51 T CA -0.660 61.424 62.100 -0.027 0.000 1.042 51 T CB 2.524 71.380 68.868 -0.020 0.000 1.055 51 T HN 0.146 nan 8.240 nan 0.000 0.500 52 E N 0.884 121.068 120.200 -0.027 0.000 2.085 52 E HA -0.162 4.189 4.350 0.002 0.000 0.194 52 E C 2.241 178.822 176.600 -0.032 0.000 0.994 52 E CA 1.371 57.753 56.400 -0.030 0.000 0.801 52 E CB -0.569 29.111 29.700 -0.033 0.000 0.743 52 E HN 0.815 nan 8.360 nan 0.000 0.453 53 A N 0.889 123.693 122.820 -0.027 0.000 1.933 53 A HA -0.225 4.096 4.320 0.002 0.000 0.218 53 A C 1.929 179.501 177.584 -0.020 0.000 1.175 53 A CA 1.659 53.682 52.037 -0.023 0.000 0.628 53 A CB -0.506 18.484 19.000 -0.017 0.000 0.814 53 A HN 0.345 nan 8.150 nan 0.000 0.444 54 E N -0.635 119.553 120.200 -0.019 0.000 2.077 54 E HA -0.202 4.149 4.350 0.002 0.000 0.193 54 E C 2.091 178.672 176.600 -0.031 0.000 0.989 54 E CA 1.528 57.918 56.400 -0.016 0.000 0.800 54 E CB -0.288 29.401 29.700 -0.019 0.000 0.746 54 E HN 0.661 nan 8.360 nan 0.000 0.452 55 M N 0.620 120.191 119.600 -0.048 0.000 2.108 55 M HA -0.205 4.276 4.480 0.002 0.000 0.261 55 M C 2.145 178.407 176.300 -0.062 0.000 1.066 55 M CA 1.514 56.776 55.300 -0.064 0.000 1.107 55 M CB -0.191 32.384 32.600 -0.042 0.000 1.356 55 M HN -0.045 nan 8.290 nan 0.000 0.406 56 K N 0.056 120.427 120.400 -0.049 0.000 2.152 56 K HA -0.098 4.223 4.320 0.002 0.000 0.206 56 K C 1.823 178.403 176.600 -0.032 0.000 1.048 56 K CA 1.412 57.670 56.287 -0.048 0.000 0.933 56 K CB -0.195 32.279 32.500 -0.043 0.000 0.721 56 K HN 0.321 nan 8.250 nan 0.000 0.447 57 A N 0.832 123.641 122.820 -0.018 0.000 2.218 57 A HA 0.014 4.335 4.320 0.002 0.000 0.209 57 A C 0.988 178.580 177.584 0.014 0.000 1.168 57 A CA 0.041 52.077 52.037 -0.001 0.000 0.804 57 A CB 0.168 19.173 19.000 0.007 0.000 0.834 57 A HN 0.123 nan 8.150 nan 0.000 0.482 58 S N -0.039 115.669 115.700 0.013 0.000 2.448 58 S HA 0.237 4.708 4.470 0.002 0.000 0.279 58 S C 0.954 175.579 174.600 0.042 0.000 1.195 58 S CA -0.217 58.013 58.200 0.050 0.000 1.051 58 S CB 0.858 64.088 63.200 0.050 0.000 0.948 58 S HN 0.438 nan 8.310 nan 0.000 0.493 59 E N 3.942 124.182 120.200 0.067 0.000 2.072 59 E HA -0.118 4.233 4.350 0.002 0.000 0.191 59 E C 1.312 177.974 176.600 0.103 0.000 0.985 59 E CA 1.769 58.208 56.400 0.064 0.000 0.801 59 E CB -0.173 29.562 29.700 0.059 0.000 0.750 59 E HN 0.836 nan 8.360 nan 0.000 0.452 60 D N -0.927 119.571 120.400 0.163 0.000 2.117 60 D HA -0.154 4.487 4.640 0.002 0.000 0.197 60 D C 1.825 178.311 176.300 0.310 0.000 0.987 60 D CA 0.870 55.031 54.000 0.268 0.000 0.829 60 D CB -0.167 40.832 40.800 0.330 0.000 0.961 60 D HN 0.230 nan 8.370 nan 0.000 0.460 61 L N 1.042 122.348 121.223 0.139 0.000 2.046 61 L HA -0.108 4.233 4.340 0.002 0.000 0.208 61 L C 2.086 178.893 176.870 -0.105 0.000 1.077 61 L CA 1.868 56.518 54.840 -0.317 0.000 0.747 61 L CB -0.703 41.055 42.059 -0.502 0.000 0.896 61 L HN -0.043 nan 8.230 nan 0.000 0.432 62 K N -0.505 119.876 120.400 -0.032 0.000 2.147 62 K HA -0.258 4.063 4.320 0.002 0.000 0.205 62 K C 2.279 178.900 176.600 0.035 0.000 1.049 62 K CA 1.598 57.875 56.287 -0.016 0.000 0.936 62 K CB -0.101 32.395 32.500 -0.007 0.000 0.722 62 K HN 0.296 nan 8.250 nan 0.000 0.446 63 K N -0.336 120.120 120.400 0.094 0.000 2.063 63 K HA -0.252 4.069 4.320 0.002 0.000 0.208 63 K C 2.108 178.803 176.600 0.159 0.000 1.048 63 K CA 1.964 58.325 56.287 0.124 0.000 0.928 63 K CB -0.233 32.359 32.500 0.154 0.000 0.713 63 K HN 0.260 nan 8.250 nan 0.000 0.442 64 H N -0.592 118.572 119.070 0.157 0.000 2.428 64 H HA 0.063 4.620 4.556 0.001 0.000 0.296 64 H C 1.750 177.144 175.328 0.111 0.000 1.062 64 H CA 1.720 57.889 56.048 0.201 0.000 1.350 64 H CB -0.380 29.607 29.762 0.375 0.000 1.403 64 H HN 0.357 nan 8.280 nan 0.000 0.533 65 G N -0.111 108.661 108.800 -0.046 0.000 2.440 65 G HA2 -0.235 3.726 3.960 0.002 0.000 0.218 65 G HA3 -0.235 3.726 3.960 0.002 0.000 0.218 65 G C 1.797 176.646 174.900 -0.084 0.000 1.154 65 G CA 1.221 46.258 45.100 -0.106 0.000 0.767 65 G HN 0.373 nan 8.290 nan 0.000 0.552 66 V N 0.930 120.821 119.914 -0.038 0.000 2.343 66 V HA -0.206 3.915 4.120 0.002 0.000 0.247 66 V C 3.105 179.190 176.094 -0.015 0.000 1.051 66 V CA 2.346 64.639 62.300 -0.013 0.000 1.036 66 V CB -1.100 30.730 31.823 0.012 0.000 0.654 66 V HN 0.385 nan 8.190 nan 0.000 0.451 67 T N 0.378 114.910 114.554 -0.035 0.000 2.570 67 T HA -0.235 4.116 4.350 0.002 0.000 0.266 67 T C 1.945 176.618 174.700 -0.044 0.000 1.071 67 T CA 2.118 64.207 62.100 -0.019 0.000 1.172 67 T CB -0.417 68.456 68.868 0.009 0.000 0.864 67 T HN 0.272 nan 8.240 nan 0.000 0.421 68 V N 1.555 121.377 119.914 -0.154 0.000 2.252 68 V HA -0.179 3.942 4.120 0.002 0.000 0.249 68 V C 2.560 178.652 176.094 -0.003 0.000 1.056 68 V CA 1.784 64.034 62.300 -0.083 0.000 1.022 68 V CB -0.781 30.962 31.823 -0.133 0.000 0.641 68 V HN 0.436 nan 8.190 nan 0.000 0.445 69 L N -0.568 120.674 121.223 0.033 0.000 2.056 69 L HA -0.149 4.192 4.340 0.002 0.000 0.207 69 L C 2.636 179.623 176.870 0.195 0.000 1.078 69 L CA 1.878 56.816 54.840 0.164 0.000 0.749 69 L CB -1.060 41.080 42.059 0.136 0.000 0.901 69 L HN 0.362 nan 8.230 nan 0.000 0.433 70 T N 0.067 114.684 114.554 0.105 0.000 2.788 70 T HA -0.167 4.184 4.350 0.002 0.000 0.268 70 T C 1.995 176.730 174.700 0.058 0.000 1.044 70 T CA 1.399 63.556 62.100 0.095 0.000 1.139 70 T CB -0.154 68.749 68.868 0.059 0.000 0.867 70 T HN 0.453 nan 8.240 nan 0.000 0.454 71 A N 1.048 123.889 122.820 0.034 0.000 1.897 71 A HA 0.065 4.386 4.320 0.002 0.000 0.215 71 A C 2.208 179.751 177.584 -0.068 0.000 1.181 71 A CA 1.002 53.041 52.037 0.004 0.000 0.620 71 A CB -0.745 18.272 19.000 0.028 0.000 0.821 71 A HN 0.390 nan 8.150 nan 0.000 0.443 72 L N 0.317 121.470 121.223 -0.116 0.000 2.012 72 L HA -0.054 4.287 4.340 0.002 0.000 0.210 72 L C 2.417 179.031 176.870 -0.426 0.000 1.073 72 L CA 2.359 57.011 54.840 -0.314 0.000 0.748 72 L CB -1.157 40.709 42.059 -0.322 0.000 0.891 72 L HN 0.316 nan 8.230 nan 0.000 0.431 73 G N -1.087 107.535 108.800 -0.297 0.000 2.446 73 G HA2 -0.308 3.653 3.960 0.002 0.000 0.217 73 G HA3 -0.308 3.653 3.960 0.002 0.000 0.217 73 G C 1.632 176.381 174.900 -0.253 0.000 1.168 73 G CA 1.017 45.882 45.100 -0.391 0.000 0.771 73 G HN 0.659 nan 8.290 nan 0.000 0.551 74 A N 0.596 123.350 122.820 -0.110 0.000 1.948 74 A HA -0.043 4.278 4.320 0.002 0.000 0.220 74 A C 2.425 179.950 177.584 -0.099 0.000 1.177 74 A CA 1.531 53.525 52.037 -0.072 0.000 0.636 74 A CB -0.367 18.619 19.000 -0.024 0.000 0.815 74 A HN 0.418 nan 8.150 nan 0.000 0.449 75 I N -0.507 119.982 120.570 -0.135 0.000 2.202 75 I HA -0.235 3.936 4.170 0.002 0.000 0.242 75 I C 2.323 178.374 176.117 -0.109 0.000 1.091 75 I CA 1.089 62.336 61.300 -0.089 0.000 1.368 75 I CB -0.321 37.596 38.000 -0.138 0.000 1.058 75 I HN 0.286 nan 8.210 nan 0.000 0.410 76 L N 0.440 121.515 121.223 -0.246 0.000 2.079 76 L HA -0.227 4.114 4.340 0.002 0.000 0.210 76 L C 2.264 178.967 176.870 -0.278 0.000 1.081 76 L CA 1.492 56.195 54.840 -0.228 0.000 0.752 76 L CB -0.622 41.193 42.059 -0.407 0.000 0.896 76 L HN 0.196 nan 8.230 nan 0.000 0.433 77 K N -0.370 119.889 120.400 -0.236 0.000 2.439 77 K HA -0.067 4.254 4.320 0.002 0.000 0.197 77 K C 1.796 178.260 176.600 -0.227 0.000 1.041 77 K CA 0.354 56.524 56.287 -0.195 0.000 0.970 77 K CB 0.120 32.556 32.500 -0.107 0.000 0.773 77 K HN 0.091 nan 8.250 nan 0.000 0.479 78 K N 1.001 121.268 120.400 -0.223 0.000 2.365 78 K HA -0.024 4.297 4.320 0.002 0.000 0.199 78 K C 0.041 176.392 176.600 -0.415 0.000 1.045 78 K CA 0.556 56.724 56.287 -0.199 0.000 0.962 78 K CB 0.028 32.488 32.500 -0.068 0.000 0.759 78 K HN 0.090 nan 8.250 nan 0.000 0.469 79 K N -0.364 119.517 120.400 -0.866 0.000 3.150 79 K HA -0.228 4.093 4.320 0.002 0.000 0.267 79 K C 0.645 176.599 176.600 -1.077 0.000 1.028 79 K CA 0.224 55.450 56.287 -1.769 0.000 0.753 79 K CB -2.042 29.564 32.500 -1.491 0.000 1.288 79 K HN 0.444 nan 8.250 nan 0.000 0.473 80 G N -0.404 107.991 108.800 -0.674 0.000 2.241 80 G HA2 -0.345 3.616 3.960 0.002 0.000 0.244 80 G HA3 -0.345 3.616 3.960 0.002 0.000 0.244 80 G C -0.047 174.268 174.900 -0.974 0.000 0.998 80 G CA 0.485 45.226 45.100 -0.599 0.000 0.621 80 G HN 0.644 nan 8.290 nan 0.000 0.519 81 H N 1.112 119.950 119.070 -0.387 0.000 2.640 81 H HA 0.436 4.994 4.556 0.003 0.000 0.220 81 H C 1.196 176.430 175.328 -0.157 0.000 1.852 81 H CA 0.317 56.210 56.048 -0.259 0.000 1.275 81 H CB -0.460 29.203 29.762 -0.165 0.000 1.675 81 H HN 0.763 nan 8.280 nan 0.000 0.523 82 H N -0.755 118.336 119.070 0.034 0.000 2.467 82 H HA 0.201 4.757 4.556 0.001 0.000 0.275 82 H C 0.232 175.579 175.328 0.033 0.000 1.131 82 H CA -0.207 55.854 56.048 0.022 0.000 0.989 82 H CB 0.407 30.172 29.762 0.006 0.000 1.696 82 H HN 0.328 nan 8.280 nan 0.000 0.574 83 E N 1.846 122.172 120.200 0.211 0.000 2.077 83 E HA -0.099 4.252 4.350 0.002 0.000 0.193 83 E C 2.430 179.099 176.600 0.116 0.000 0.989 83 E CA 1.575 58.078 56.400 0.171 0.000 0.800 83 E CB 0.019 29.780 29.700 0.102 0.000 0.746 83 E HN 0.615 nan 8.360 nan 0.000 0.452 84 A N 1.030 123.907 122.820 0.095 0.000 1.902 84 A HA -0.225 4.096 4.320 0.002 0.000 0.217 84 A C 1.909 179.531 177.584 0.064 0.000 1.181 84 A CA 1.684 53.761 52.037 0.067 0.000 0.623 84 A CB -0.448 18.581 19.000 0.050 0.000 0.818 84 A HN 0.121 nan 8.150 nan 0.000 0.443 85 E N -0.367 119.879 120.200 0.076 0.000 2.077 85 E HA -0.128 4.223 4.350 0.002 0.000 0.193 85 E C 1.774 178.403 176.600 0.048 0.000 0.989 85 E CA 0.991 57.428 56.400 0.061 0.000 0.800 85 E CB -0.389 29.346 29.700 0.058 0.000 0.746 85 E HN 0.460 nan 8.360 nan 0.000 0.452 86 L N 0.624 121.872 121.223 0.041 0.000 2.240 86 L HA -0.010 4.331 4.340 0.002 0.000 0.211 86 L C 1.921 178.796 176.870 0.009 0.000 1.106 86 L CA 1.430 56.266 54.840 -0.006 0.000 0.793 86 L CB -0.068 41.949 42.059 -0.072 0.000 0.927 86 L HN -0.033 nan 8.230 nan 0.000 0.446 87 K N -0.385 120.037 120.400 0.036 0.000 2.097 87 K HA -0.106 4.215 4.320 0.002 0.000 0.206 87 K C -0.589 176.038 176.600 0.044 0.000 1.049 87 K CA 1.426 57.736 56.287 0.038 0.000 0.933 87 K CB -0.810 31.715 32.500 0.042 0.000 0.717 87 K HN 0.323 nan 8.250 nan 0.000 0.442 88 P HA -0.120 nan 4.420 nan 0.000 0.218 88 P C 1.344 178.706 177.300 0.103 0.000 1.152 88 P CA 0.754 63.893 63.100 0.065 0.000 0.826 88 P CB 0.066 31.806 31.700 0.066 0.000 0.790 89 L N -0.033 121.251 121.223 0.102 0.000 2.005 89 L HA -0.024 4.317 4.340 0.002 0.000 0.207 89 L C 2.309 179.278 176.870 0.166 0.000 1.072 89 L CA 2.078 57.003 54.840 0.141 0.000 0.744 89 L CB -1.357 40.721 42.059 0.031 0.000 0.895 89 L HN -0.117 nan 8.230 nan 0.000 0.433 90 A N -1.350 121.517 122.820 0.078 0.000 2.014 90 A HA -0.190 4.131 4.320 0.002 0.000 0.218 90 A C 2.146 179.814 177.584 0.139 0.000 1.163 90 A CA 1.430 53.559 52.037 0.153 0.000 0.652 90 A CB -0.485 18.564 19.000 0.082 0.000 0.808 90 A HN 0.647 nan 8.150 nan 0.000 0.449 91 Q N 0.214 120.052 119.800 0.063 0.000 2.050 91 Q HA -0.170 4.171 4.340 0.002 0.000 0.202 91 Q C 2.484 178.432 176.000 -0.086 0.000 0.980 91 Q CA 2.192 57.985 55.803 -0.017 0.000 0.840 91 Q CB -0.284 28.448 28.738 -0.009 0.000 0.898 91 Q HN 0.849 nan 8.270 nan 0.000 0.424 92 S N -0.487 115.215 115.700 0.005 0.000 2.406 92 S HA -0.150 4.321 4.470 0.002 0.000 0.228 92 S C 1.454 175.896 174.600 -0.264 0.000 1.020 92 S CA 1.134 59.245 58.200 -0.148 0.000 0.965 92 S CB -0.309 62.851 63.200 -0.065 0.000 0.798 92 S HN 0.402 nan 8.310 nan 0.000 0.488 93 H N 1.433 120.479 119.070 -0.039 0.000 2.470 93 H HA 0.460 5.017 4.556 0.002 0.000 0.289 93 H C 2.346 177.528 175.328 -0.244 0.000 1.033 93 H CA 0.958 57.037 56.048 0.052 0.000 1.331 93 H CB -0.337 29.555 29.762 0.217 0.000 1.414 93 H HN 0.575 nan 8.280 nan 0.000 0.545 94 A N -0.161 122.406 122.820 -0.421 0.000 1.903 94 A HA -0.091 4.230 4.320 0.002 0.000 0.213 94 A C 2.367 179.228 177.584 -1.205 0.000 1.185 94 A CA 1.702 53.057 52.037 -1.135 0.000 0.628 94 A CB -0.563 17.713 19.000 -1.207 0.000 0.830 94 A HN 0.523 nan 8.150 nan 0.000 0.446 95 T N -3.303 110.801 114.554 -0.751 0.000 3.039 95 T HA 0.131 4.482 4.350 0.002 0.000 0.250 95 T C 1.823 176.333 174.700 -0.317 0.000 1.052 95 T CA 1.231 63.010 62.100 -0.535 0.000 1.125 95 T CB 0.036 68.718 68.868 -0.311 0.000 0.908 95 T HN 0.363 nan 8.240 nan 0.000 0.473 96 K N -0.386 119.774 120.400 -0.399 0.000 2.172 96 K HA 0.068 4.389 4.320 0.002 0.000 0.203 96 K C 2.379 178.751 176.600 -0.380 0.000 1.040 96 K CA 0.383 56.423 56.287 -0.411 0.000 0.974 96 K CB 0.080 32.212 32.500 -0.614 0.000 0.857 96 K HN 0.323 nan 8.250 nan 0.000 0.464 97 H N 1.387 120.305 119.070 -0.254 0.000 2.448 97 H HA 0.099 4.656 4.556 0.001 0.000 0.292 97 H C -0.074 175.129 175.328 -0.209 0.000 1.035 97 H CA 0.717 56.599 56.048 -0.276 0.000 1.349 97 H CB 0.250 29.752 29.762 -0.433 0.000 1.425 97 H HN 0.068 nan 8.280 nan 0.000 0.539 98 K N 0.766 121.085 120.400 -0.135 0.000 3.939 98 K HA -0.131 4.190 4.320 0.002 0.000 0.281 98 K C -0.724 175.827 176.600 -0.082 0.000 0.981 98 K CA 0.254 56.457 56.287 -0.140 0.000 0.833 98 K CB -1.814 30.639 32.500 -0.078 0.000 1.501 98 K HN 0.263 nan 8.250 nan 0.000 0.445 99 I N 2.045 122.594 120.570 -0.035 0.000 2.287 99 I HA 0.195 4.366 4.170 0.002 0.000 0.290 99 I C -1.734 174.397 176.117 0.024 0.000 1.069 99 I CA -2.653 58.679 61.300 0.053 0.000 1.237 99 I CB 0.349 38.520 38.000 0.285 0.000 1.418 99 I HN -0.024 nan 8.210 nan 0.000 0.481 100 P HA 0.161 nan 4.420 nan 0.000 0.270 100 P C 1.417 178.687 177.300 -0.048 0.000 1.223 100 P CA -0.317 62.680 63.100 -0.173 0.000 0.785 100 P CB 1.290 32.721 31.700 -0.447 0.000 0.923 101 I N 0.755 121.330 120.570 0.009 0.000 2.286 101 I HA -0.221 3.950 4.170 0.002 0.000 0.248 101 I C 2.051 178.083 176.117 -0.142 0.000 1.115 101 I CA 1.839 63.077 61.300 -0.102 0.000 1.392 101 I CB -1.040 36.875 38.000 -0.143 0.000 1.065 101 I HN 0.451 nan 8.210 nan 0.000 0.418 102 K N 0.935 121.223 120.400 -0.188 0.000 2.103 102 K HA -0.181 4.140 4.320 0.002 0.000 0.207 102 K C 2.116 178.368 176.600 -0.579 0.000 1.048 102 K CA 1.612 57.685 56.287 -0.356 0.000 0.930 102 K CB -0.496 31.814 32.500 -0.315 0.000 0.716 102 K HN 0.383 nan 8.250 nan 0.000 0.444 103 Y N -0.141 119.891 120.300 -0.447 0.000 2.373 103 Y HA -0.070 4.480 4.550 -0.000 0.000 0.293 103 Y C 1.707 177.554 175.900 -0.088 0.000 1.129 103 Y CA 0.152 58.088 58.100 -0.273 0.000 1.226 103 Y CB 0.109 38.609 38.460 0.066 0.000 1.000 103 Y HN -0.036 nan 8.280 nan 0.000 0.549 104 L N 0.067 121.343 121.223 0.088 0.000 2.201 104 L HA -0.183 4.158 4.340 0.002 0.000 0.212 104 L C 2.365 179.274 176.870 0.064 0.000 1.105 104 L CA 1.090 55.992 54.840 0.102 0.000 0.775 104 L CB -0.354 41.721 42.059 0.027 0.000 0.913 104 L HN 0.296 nan 8.230 nan 0.000 0.440 105 E N 0.794 120.957 120.200 -0.061 0.000 2.047 105 E HA -0.203 4.148 4.350 0.002 0.000 0.191 105 E C 2.240 178.891 176.600 0.085 0.000 0.987 105 E CA 1.275 57.656 56.400 -0.033 0.000 0.799 105 E CB -0.126 29.498 29.700 -0.126 0.000 0.752 105 E HN 0.475 nan 8.360 nan 0.000 0.449 106 F N 0.567 120.509 119.950 -0.013 0.000 2.134 106 F HA -0.151 4.375 4.527 -0.002 0.000 0.299 106 F C 2.539 178.343 175.800 0.006 0.000 1.097 106 F CA 0.278 58.207 58.000 -0.119 0.000 1.264 106 F CB -0.086 38.647 39.000 -0.445 0.000 1.001 106 F HN 0.126 nan 8.300 nan 0.000 0.479 107 I N -0.509 120.206 120.570 0.242 0.000 2.394 107 I HA -0.267 3.904 4.170 0.002 0.000 0.251 107 I C 2.312 178.520 176.117 0.151 0.000 1.136 107 I CA 0.945 62.351 61.300 0.176 0.000 1.425 107 I CB -0.137 37.973 38.000 0.183 0.000 1.079 107 I HN 0.015 nan 8.210 nan 0.000 0.425 108 S N 0.755 116.547 115.700 0.153 0.000 2.359 108 S HA -0.203 4.268 4.470 0.002 0.000 0.224 108 S C 1.806 176.498 174.600 0.152 0.000 1.035 108 S CA 1.407 59.689 58.200 0.137 0.000 1.018 108 S CB -0.273 63.006 63.200 0.132 0.000 0.876 108 S HN 0.469 nan 8.310 nan 0.000 0.448 109 E N 1.557 121.863 120.200 0.176 0.000 2.051 109 E HA -0.023 4.328 4.350 0.002 0.000 0.192 109 E C 2.359 179.069 176.600 0.184 0.000 0.991 109 E CA 1.194 57.706 56.400 0.188 0.000 0.799 109 E CB -0.755 29.075 29.700 0.218 0.000 0.748 109 E HN 0.483 nan 8.360 nan 0.000 0.449 110 A N 1.070 123.982 122.820 0.154 0.000 1.933 110 A HA -0.146 4.175 4.320 0.002 0.000 0.218 110 A C 2.381 180.048 177.584 0.138 0.000 1.175 110 A CA 1.152 53.252 52.037 0.106 0.000 0.628 110 A CB -0.687 18.347 19.000 0.056 0.000 0.814 110 A HN 0.194 nan 8.150 nan 0.000 0.444 111 I N -0.462 120.187 120.570 0.132 0.000 2.127 111 I HA -0.307 3.864 4.170 0.002 0.000 0.241 111 I C 2.344 178.545 176.117 0.139 0.000 1.075 111 I CA 1.726 63.104 61.300 0.131 0.000 1.334 111 I CB -0.366 37.715 38.000 0.135 0.000 1.040 111 I HN 0.303 nan 8.210 nan 0.000 0.405 112 I N -0.247 120.434 120.570 0.185 0.000 2.226 112 I HA -0.340 3.831 4.170 0.002 0.000 0.245 112 I C 2.619 178.886 176.117 0.249 0.000 1.100 112 I CA 1.559 63.008 61.300 0.248 0.000 1.374 112 I CB -0.543 37.634 38.000 0.296 0.000 1.057 112 I HN 0.282 nan 8.210 nan 0.000 0.413 113 H N 0.420 119.575 119.070 0.143 0.000 2.289 113 H HA -0.185 4.371 4.556 -0.000 0.000 0.296 113 H C 2.216 177.609 175.328 0.108 0.000 1.091 113 H CA 2.442 58.570 56.048 0.133 0.000 1.274 113 H CB -0.045 29.768 29.762 0.086 0.000 1.364 113 H HN 0.040 nan 8.280 nan 0.000 0.490 114 V N 0.725 120.774 119.914 0.225 0.000 2.270 114 V HA -0.249 3.872 4.120 0.002 0.000 0.245 114 V C 2.711 178.798 176.094 -0.012 0.000 1.043 114 V CA 1.844 64.201 62.300 0.096 0.000 1.014 114 V CB -0.646 31.227 31.823 0.083 0.000 0.645 114 V HN 0.448 nan 8.190 nan 0.000 0.447 115 L N -0.484 120.705 121.223 -0.056 0.000 2.129 115 L HA -0.279 4.062 4.340 0.002 0.000 0.212 115 L C 2.555 179.285 176.870 -0.233 0.000 1.087 115 L CA 2.109 56.811 54.840 -0.230 0.000 0.757 115 L CB -0.781 40.780 42.059 -0.831 0.000 0.896 115 L HN 0.490 nan 8.230 nan 0.000 0.434 116 H N -0.571 118.412 119.070 -0.146 0.000 2.326 116 H HA -0.109 4.452 4.556 0.007 0.000 0.301 116 H C 2.483 177.784 175.328 -0.046 0.000 1.081 116 H CA 1.815 57.928 56.048 0.108 0.000 1.334 116 H CB 0.124 29.977 29.762 0.151 0.000 1.385 116 H HN 0.099 nan 8.280 nan 0.000 0.504 117 S N -0.076 115.519 115.700 -0.175 0.000 2.348 117 S HA -0.115 4.356 4.470 0.002 0.000 0.221 117 S C 2.107 176.539 174.600 -0.279 0.000 1.033 117 S CA 1.496 59.555 58.200 -0.235 0.000 1.010 117 S CB -0.063 63.038 63.200 -0.165 0.000 0.891 117 S HN 0.453 nan 8.310 nan 0.000 0.442 118 R N 0.002 120.302 120.500 -0.333 0.000 2.115 118 R HA 0.069 4.410 4.340 0.002 0.000 0.226 118 R C 0.521 176.403 176.300 -0.698 0.000 1.100 118 R CA 0.950 56.715 56.100 -0.560 0.000 0.980 118 R CB -0.054 29.811 30.300 -0.726 0.000 0.875 118 R HN 0.483 nan 8.270 nan 0.000 0.445 119 H N -0.757 118.260 119.070 -0.088 0.000 2.651 119 H HA 0.180 4.736 4.556 0.001 0.000 0.241 119 H C -1.879 173.463 175.328 0.023 0.000 1.225 119 H CA -1.369 54.665 56.048 -0.024 0.000 0.942 119 H CB 0.772 30.529 29.762 -0.008 0.000 1.996 119 H HN 0.115 nan 8.280 nan 0.000 0.600 120 P HA -0.140 nan 4.420 nan 0.000 0.217 120 P C 1.786 179.135 177.300 0.082 0.000 1.148 120 P CA 1.378 64.460 63.100 -0.031 0.000 0.828 120 P CB -0.118 31.472 31.700 -0.184 0.000 0.783 121 G N -0.272 108.578 108.800 0.084 0.000 2.559 121 G HA2 -0.146 3.815 3.960 0.002 0.000 0.216 121 G HA3 -0.146 3.815 3.960 0.002 0.000 0.216 121 G C 1.004 175.994 174.900 0.150 0.000 1.126 121 G CA 0.508 45.670 45.100 0.103 0.000 0.778 121 G HN 0.248 nan 8.290 nan 0.000 0.543 122 D N -1.150 119.379 120.400 0.214 0.000 2.469 122 D HA 0.117 4.758 4.640 0.002 0.000 0.213 122 D C -0.375 176.138 176.300 0.355 0.000 1.135 122 D CA -0.301 53.861 54.000 0.270 0.000 0.834 122 D CB 0.610 41.595 40.800 0.310 0.000 1.009 122 D HN 0.245 nan 8.370 nan 0.000 0.507 123 F N 1.738 121.774 119.950 0.143 0.000 2.679 123 F HA 0.403 4.933 4.527 0.004 0.000 0.354 123 F C 0.848 176.756 175.800 0.180 0.000 1.423 123 F CA -0.806 57.295 58.000 0.169 0.000 1.141 123 F CB 0.518 39.643 39.000 0.208 0.000 1.168 123 F HN -0.237 nan 8.300 nan 0.000 0.530 124 G N 0.379 109.205 108.800 0.043 0.000 2.570 124 G HA2 0.351 4.312 3.960 0.002 0.000 0.276 124 G HA3 0.351 4.312 3.960 0.002 0.000 0.276 124 G C 1.069 175.873 174.900 -0.160 0.000 1.346 124 G CA 0.038 45.130 45.100 -0.013 0.000 1.034 124 G HN 0.469 nan 8.290 nan 0.000 0.512 125 A N -0.379 122.373 122.820 -0.113 0.000 1.930 125 A HA -0.048 4.273 4.320 0.002 0.000 0.217 125 A C 2.060 179.545 177.584 -0.165 0.000 1.175 125 A CA 2.230 54.176 52.037 -0.152 0.000 0.627 125 A CB -0.604 18.342 19.000 -0.090 0.000 0.815 125 A HN 0.686 nan 8.150 nan 0.000 0.443 126 D N 1.008 121.333 120.400 -0.125 0.000 2.087 126 D HA -0.145 4.496 4.640 0.002 0.000 0.192 126 D C 1.886 178.104 176.300 -0.137 0.000 0.993 126 D CA 1.857 55.795 54.000 -0.104 0.000 0.828 126 D CB -1.060 39.699 40.800 -0.068 0.000 0.968 126 D HN 0.385 nan 8.370 nan 0.000 0.448 127 A N 0.275 122.996 122.820 -0.164 0.000 1.969 127 A HA -0.186 4.135 4.320 0.002 0.000 0.218 127 A C 2.298 179.656 177.584 -0.375 0.000 1.169 127 A CA 1.626 53.568 52.037 -0.157 0.000 0.635 127 A CB -0.738 18.218 19.000 -0.073 0.000 0.810 127 A HN 0.300 nan 8.150 nan 0.000 0.445 128 Q N -0.583 118.798 119.800 -0.698 0.000 2.124 128 Q HA -0.081 4.260 4.340 0.002 0.000 0.202 128 Q C 2.175 178.038 176.000 -0.227 0.000 0.977 128 Q CA 1.272 56.672 55.803 -0.672 0.000 0.850 128 Q CB -0.409 28.002 28.738 -0.544 0.000 0.901 128 Q HN 0.678 nan 8.270 nan 0.000 0.429 129 G N 0.631 109.317 108.800 -0.189 0.000 2.414 129 G HA2 -0.231 3.730 3.960 0.002 0.000 0.215 129 G HA3 -0.231 3.730 3.960 0.002 0.000 0.215 129 G C 1.495 176.333 174.900 -0.104 0.000 1.188 129 G CA 0.793 45.824 45.100 -0.115 0.000 0.783 129 G HN 0.421 nan 8.290 nan 0.000 0.537 130 A N 0.322 123.075 122.820 -0.112 0.000 1.883 130 A HA -0.074 4.247 4.320 0.002 0.000 0.217 130 A C 2.358 179.879 177.584 -0.105 0.000 1.186 130 A CA 2.425 54.384 52.037 -0.129 0.000 0.624 130 A CB -0.434 18.500 19.000 -0.110 0.000 0.822 130 A HN 0.389 nan 8.150 nan 0.000 0.444 131 M N 0.322 119.928 119.600 0.010 0.000 2.080 131 M HA -0.164 4.317 4.480 0.002 0.000 0.260 131 M C 1.740 178.074 176.300 0.056 0.000 1.068 131 M CA 2.287 57.651 55.300 0.106 0.000 1.109 131 M CB -0.775 32.038 32.600 0.355 0.000 1.342 131 M HN 0.524 nan 8.290 nan 0.000 0.405 132 N N -0.187 118.537 118.700 0.039 0.000 2.104 132 N HA -0.163 4.578 4.740 0.002 0.000 0.190 132 N C 1.477 176.978 175.510 -0.014 0.000 1.024 132 N CA 1.630 54.695 53.050 0.025 0.000 0.853 132 N CB -0.047 38.447 38.487 0.010 0.000 1.008 132 N HN 0.413 nan 8.380 nan 0.000 0.424 133 K N -0.313 120.047 120.400 -0.067 0.000 2.026 133 K HA -0.056 4.265 4.320 0.002 0.000 0.208 133 K C 1.968 178.497 176.600 -0.120 0.000 1.048 133 K CA 1.334 57.555 56.287 -0.111 0.000 0.929 133 K CB -0.247 32.147 32.500 -0.177 0.000 0.713 133 K HN 0.272 nan 8.250 nan 0.000 0.439 134 A N 1.239 123.964 122.820 -0.157 0.000 1.968 134 A HA -0.047 4.274 4.320 0.002 0.000 0.217 134 A C 2.100 179.705 177.584 0.035 0.000 1.169 134 A CA 0.934 52.898 52.037 -0.122 0.000 0.638 134 A CB -0.419 18.503 19.000 -0.130 0.000 0.812 134 A HN 0.129 nan 8.150 nan 0.000 0.446 135 L N -0.931 120.313 121.223 0.036 0.000 2.109 135 L HA -0.138 4.203 4.340 0.002 0.000 0.207 135 L C 2.495 179.453 176.870 0.147 0.000 1.086 135 L CA 1.324 56.219 54.840 0.090 0.000 0.760 135 L CB -0.530 41.570 42.059 0.069 0.000 0.910 135 L HN 0.434 nan 8.230 nan 0.000 0.437 136 E N 0.123 120.367 120.200 0.074 0.000 2.106 136 E HA -0.247 4.104 4.350 0.002 0.000 0.192 136 E C 2.085 178.718 176.600 0.055 0.000 0.984 136 E CA 0.999 57.427 56.400 0.046 0.000 0.806 136 E CB -0.065 29.642 29.700 0.011 0.000 0.750 136 E HN 0.241 nan 8.360 nan 0.000 0.458 137 L N 0.481 121.752 121.223 0.081 0.000 2.056 137 L HA -0.119 4.222 4.340 0.002 0.000 0.207 137 L C 2.028 178.993 176.870 0.158 0.000 1.078 137 L CA 1.464 56.376 54.840 0.120 0.000 0.749 137 L CB -0.536 41.621 42.059 0.165 0.000 0.901 137 L HN 0.113 nan 8.230 nan 0.000 0.433 138 F N 0.396 120.346 119.950 -0.001 0.000 2.065 138 F HA -0.276 4.251 4.527 -0.001 0.000 0.298 138 F C 2.560 178.281 175.800 -0.132 0.000 1.112 138 F CA 1.886 59.811 58.000 -0.125 0.000 1.212 138 F CB -0.242 38.679 39.000 -0.130 0.000 0.975 138 F HN -0.018 nan 8.300 nan 0.000 0.476 139 R N 0.471 120.880 120.500 -0.153 0.000 2.081 139 R HA -0.191 4.150 4.340 0.002 0.000 0.235 139 R C 2.406 178.550 176.300 -0.260 0.000 1.131 139 R CA 1.699 57.617 56.100 -0.303 0.000 0.960 139 R CB -0.536 29.695 30.300 -0.116 0.000 0.856 139 R HN 0.369 nan 8.270 nan 0.000 0.436 140 K N 0.932 121.253 120.400 -0.133 0.000 2.032 140 K HA -0.188 4.133 4.320 0.002 0.000 0.209 140 K C 1.302 177.833 176.600 -0.114 0.000 1.048 140 K CA 2.071 58.301 56.287 -0.094 0.000 0.927 140 K CB -0.022 32.458 32.500 -0.033 0.000 0.712 140 K HN -0.005 nan 8.250 nan 0.000 0.441 141 D N 0.820 121.159 120.400 -0.102 0.000 2.117 141 D HA -0.132 4.509 4.640 0.002 0.000 0.197 141 D C 1.964 178.154 176.300 -0.184 0.000 0.987 141 D CA 0.909 54.863 54.000 -0.076 0.000 0.829 141 D CB -0.056 40.786 40.800 0.069 0.000 0.961 141 D HN 0.228 nan 8.370 nan 0.000 0.460 142 I N 0.989 121.339 120.570 -0.367 0.000 2.315 142 I HA -0.162 4.009 4.170 0.002 0.000 0.248 142 I C 2.367 178.214 176.117 -0.449 0.000 1.117 142 I CA 0.618 61.640 61.300 -0.464 0.000 1.404 142 I CB -0.911 36.618 38.000 -0.784 0.000 1.071 142 I HN -0.104 nan 8.210 nan 0.000 0.419 143 A N 1.016 123.591 122.820 -0.408 0.000 1.978 143 A HA -0.167 4.154 4.320 0.002 0.000 0.220 143 A C 2.557 180.092 177.584 -0.082 0.000 1.170 143 A CA 1.974 53.849 52.037 -0.271 0.000 0.636 143 A CB -0.596 18.294 19.000 -0.185 0.000 0.810 143 A HN 0.436 nan 8.150 nan 0.000 0.448 144 A N -0.643 122.135 122.820 -0.069 0.000 1.898 144 A HA -0.062 4.259 4.320 0.002 0.000 0.216 144 A C 2.048 179.651 177.584 0.032 0.000 1.181 144 A CA 1.981 54.014 52.037 -0.007 0.000 0.620 144 A CB -0.302 18.693 19.000 -0.008 0.000 0.819 144 A HN 0.348 nan 8.150 nan 0.000 0.442 145 K N -0.736 119.685 120.400 0.034 0.000 2.103 145 K HA 0.009 4.330 4.320 0.002 0.000 0.204 145 K C 1.650 178.368 176.600 0.198 0.000 1.052 145 K CA 1.268 57.608 56.287 0.090 0.000 0.945 145 K CB -0.725 31.822 32.500 0.078 0.000 0.722 145 K HN 0.717 nan 8.250 nan 0.000 0.443 146 Y N 1.006 121.301 120.300 -0.007 0.000 2.097 146 Y HA -0.318 4.234 4.550 0.003 0.000 0.282 146 Y C 2.460 178.412 175.900 0.087 0.000 1.152 146 Y CA 1.263 59.391 58.100 0.046 0.000 1.136 146 Y CB -0.032 38.438 38.460 0.016 0.000 0.975 146 Y HN 0.070 nan 8.280 nan 0.000 0.498 147 K N 0.831 121.350 120.400 0.198 0.000 2.032 147 K HA -0.296 4.025 4.320 0.002 0.000 0.209 147 K C 2.042 178.694 176.600 0.087 0.000 1.048 147 K CA 1.937 58.291 56.287 0.112 0.000 0.927 147 K CB -0.276 32.266 32.500 0.069 0.000 0.712 147 K HN 0.354 nan 8.250 nan 0.000 0.441 148 E N 0.642 120.893 120.200 0.084 0.000 2.049 148 E HA -0.227 4.124 4.350 0.002 0.000 0.198 148 E C 2.001 178.645 176.600 0.074 0.000 1.007 148 E CA 1.562 58.001 56.400 0.065 0.000 0.809 148 E CB -0.143 29.593 29.700 0.061 0.000 0.749 148 E HN 0.368 nan 8.360 nan 0.000 0.450 149 L N -0.434 120.862 121.223 0.122 0.000 2.456 149 L HA -0.001 4.340 4.340 0.002 0.000 0.224 149 L C 1.473 178.417 176.870 0.123 0.000 1.148 149 L CA 0.592 55.532 54.840 0.167 0.000 0.825 149 L CB -0.269 41.931 42.059 0.236 0.000 0.937 149 L HN 0.520 nan 8.230 nan 0.000 0.450 150 G N -0.989 107.836 108.800 0.042 0.000 2.182 150 G HA2 -0.309 3.652 3.960 0.002 0.000 0.248 150 G HA3 -0.309 3.652 3.960 0.002 0.000 0.248 150 G C -0.261 174.433 174.900 -0.343 0.000 1.042 150 G CA -0.394 44.627 45.100 -0.131 0.000 0.775 150 G HN 0.276 nan 8.290 nan 0.000 0.501 151 Y N -0.178 120.068 120.300 -0.089 0.000 2.360 151 Y HA 0.460 5.010 4.550 0.001 0.000 0.337 151 Y C 1.049 176.902 175.900 -0.078 0.000 1.039 151 Y CA -0.344 57.666 58.100 -0.151 0.000 1.109 151 Y CB 1.356 39.604 38.460 -0.353 0.000 1.201 151 Y HN 0.545 nan 8.280 nan 0.000 0.458 152 Q N 0.271 120.122 119.800 0.084 0.000 2.412 152 Q HA -0.098 4.243 4.340 0.002 0.000 0.243 152 Q C -0.157 175.884 176.000 0.068 0.000 1.227 152 Q CA 1.133 56.968 55.803 0.052 0.000 0.866 152 Q CB -1.391 27.372 28.738 0.042 0.000 0.982 152 Q HN 0.753 nan 8.270 nan 0.000 0.309 153 G N 0.000 108.819 108.800 0.032 0.000 5.446 153 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 153 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 153 G CA 0.000 45.119 45.100 0.032 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925