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 3ed9_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 0.000 176.055 176.094 -0.065 0.000 1.182 1 V CA 0.000 62.291 62.300 -0.014 0.000 1.235 1 V CB 0.000 31.826 31.823 0.006 0.000 1.184 2 L N 3.600 124.738 121.223 -0.140 0.000 2.452 2 L HA 0.573 4.857 4.340 -0.093 0.000 0.267 2 L C 1.105 177.872 176.870 -0.172 0.000 1.188 2 L CA 0.865 55.487 54.840 -0.363 0.000 0.821 2 L CB 1.440 42.821 42.059 -1.129 0.000 1.102 2 L HN 0.953 nan 8.230 nan 0.000 0.470 3 S N 0.796 116.405 115.700 -0.152 0.000 2.624 3 S HA 0.186 4.600 4.470 -0.093 0.000 0.263 3 S C 0.894 175.531 174.600 0.062 0.000 1.287 3 S CA -0.590 57.599 58.200 -0.019 0.000 0.990 3 S CB 0.780 63.963 63.200 -0.028 0.000 0.950 3 S HN 0.598 nan 8.310 nan 0.000 0.561 4 E N 1.538 121.824 120.200 0.143 0.000 2.085 4 E HA -0.092 4.202 4.350 -0.093 0.000 0.194 4 E C 2.163 178.850 176.600 0.145 0.000 0.994 4 E CA 1.493 58.015 56.400 0.204 0.000 0.801 4 E CB -1.121 28.660 29.700 0.135 0.000 0.743 4 E HN 0.900 nan 8.360 nan 0.000 0.453 5 G N 1.395 110.235 108.800 0.068 0.000 2.446 5 G HA2 -0.304 3.599 3.960 -0.093 0.000 0.217 5 G HA3 -0.304 3.599 3.960 -0.093 0.000 0.217 5 G C 1.481 176.393 174.900 0.021 0.000 1.168 5 G CA 0.941 46.064 45.100 0.038 0.000 0.771 5 G HN 0.298 nan 8.290 nan 0.000 0.551 6 E N -0.371 119.801 120.200 -0.046 0.000 2.077 6 E HA -0.145 4.149 4.350 -0.093 0.000 0.193 6 E C 2.234 178.782 176.600 -0.086 0.000 0.989 6 E CA 0.892 57.215 56.400 -0.129 0.000 0.800 6 E CB -0.229 29.311 29.700 -0.267 0.000 0.746 6 E HN 0.729 nan 8.360 nan 0.000 0.452 7 W N 1.375 122.694 121.300 0.031 0.000 2.338 7 W HA -0.216 4.385 4.660 -0.099 0.000 0.304 7 W C 2.602 179.156 176.519 0.059 0.000 1.212 7 W CA 0.874 58.242 57.345 0.039 0.000 1.264 7 W CB -0.149 29.329 29.460 0.030 0.000 1.142 7 W HN 0.168 nan 8.180 nan 0.000 0.512 8 Q N 0.515 120.479 119.800 0.273 0.000 2.135 8 Q HA -0.229 4.055 4.340 -0.093 0.000 0.204 8 Q C 2.041 178.157 176.000 0.194 0.000 0.981 8 Q CA 1.670 57.593 55.803 0.199 0.000 0.856 8 Q CB -0.394 28.419 28.738 0.125 0.000 0.902 8 Q HN 0.389 nan 8.270 nan 0.000 0.425 9 L N -0.766 120.547 121.223 0.150 0.000 2.093 9 L HA -0.158 4.126 4.340 -0.093 0.000 0.208 9 L C 2.296 179.310 176.870 0.239 0.000 1.085 9 L CA 0.531 55.467 54.840 0.161 0.000 0.755 9 L CB -0.311 41.797 42.059 0.081 0.000 0.904 9 L HN 0.120 nan 8.230 nan 0.000 0.435 10 V N 0.172 120.221 119.914 0.226 0.000 2.261 10 V HA -0.282 3.782 4.120 -0.093 0.000 0.246 10 V C 2.253 178.540 176.094 0.320 0.000 1.047 10 V CA 1.716 64.184 62.300 0.279 0.000 1.015 10 V CB -0.363 31.614 31.823 0.256 0.000 0.642 10 V HN 0.361 nan 8.190 nan 0.000 0.446 11 L N -0.896 120.512 121.223 0.308 0.000 2.395 11 L HA -0.077 4.206 4.340 -0.093 0.000 0.218 11 L C 2.423 179.439 176.870 0.243 0.000 1.130 11 L CA 0.972 55.978 54.840 0.276 0.000 0.826 11 L CB -0.666 41.522 42.059 0.215 0.000 0.941 11 L HN 0.450 nan 8.230 nan 0.000 0.451 12 H N -0.346 118.816 119.070 0.153 0.000 2.326 12 H HA -0.151 4.349 4.556 -0.094 0.000 0.301 12 H C 2.182 177.546 175.328 0.059 0.000 1.081 12 H CA 1.847 57.952 56.048 0.096 0.000 1.334 12 H CB 0.054 29.868 29.762 0.088 0.000 1.385 12 H HN 0.008 nan 8.280 nan 0.000 0.504 13 V N 0.398 120.385 119.914 0.122 0.000 2.407 13 V HA -0.207 3.857 4.120 -0.093 0.000 0.248 13 V C 2.102 178.109 176.094 -0.145 0.000 1.055 13 V CA 1.861 64.143 62.300 -0.031 0.000 1.049 13 V CB -0.542 31.380 31.823 0.164 0.000 0.662 13 V HN 0.697 nan 8.190 nan 0.000 0.455 14 W N 0.244 121.467 121.300 -0.130 0.000 2.425 14 W HA -0.135 4.472 4.660 -0.089 0.000 0.277 14 W C 2.245 178.638 176.519 -0.209 0.000 1.231 14 W CA 1.401 58.648 57.345 -0.163 0.000 1.248 14 W CB -0.186 29.231 29.460 -0.071 0.000 1.117 14 W HN 0.415 nan 8.180 nan 0.000 0.568 15 A N 0.667 123.417 122.820 -0.117 0.000 2.019 15 A HA -0.192 4.072 4.320 -0.093 0.000 0.219 15 A C 1.915 179.292 177.584 -0.345 0.000 1.164 15 A CA 1.314 53.230 52.037 -0.201 0.000 0.644 15 A CB -0.505 18.404 19.000 -0.152 0.000 0.805 15 A HN 0.047 nan 8.150 nan 0.000 0.449 16 K N -0.267 119.845 120.400 -0.480 0.000 2.217 16 K HA 0.017 4.280 4.320 -0.093 0.000 0.202 16 K C 1.813 178.049 176.600 -0.607 0.000 1.051 16 K CA 1.000 56.949 56.287 -0.565 0.000 0.952 16 K CB -0.722 31.241 32.500 -0.895 0.000 0.736 16 K HN 0.365 nan 8.250 nan 0.000 0.453 17 V N 1.618 121.023 119.914 -0.848 0.000 2.591 17 V HA -0.131 3.933 4.120 -0.093 0.000 0.249 17 V C 1.782 177.391 176.094 -0.808 0.000 1.053 17 V CA 1.347 62.938 62.300 -1.183 0.000 1.068 17 V CB -0.356 30.400 31.823 -1.779 0.000 0.689 17 V HN 0.338 nan 8.190 nan 0.000 0.462 18 E N 0.310 120.139 120.200 -0.617 0.000 2.472 18 E HA -0.053 4.241 4.350 -0.093 0.000 0.200 18 E C 2.015 178.491 176.600 -0.207 0.000 1.046 18 E CA 0.768 56.955 56.400 -0.355 0.000 0.871 18 E CB -0.101 29.458 29.700 -0.235 0.000 0.806 18 E HN 0.602 nan 8.360 nan 0.000 0.533 19 A N 1.194 123.900 122.820 -0.190 0.000 2.169 19 A HA -0.068 4.196 4.320 -0.093 0.000 0.212 19 A C 0.835 178.394 177.584 -0.043 0.000 1.153 19 A CA 0.621 52.604 52.037 -0.090 0.000 0.756 19 A CB 0.401 19.364 19.000 -0.062 0.000 0.813 19 A HN 0.072 nan 8.150 nan 0.000 0.471 20 D N -1.262 119.118 120.400 -0.035 0.000 3.118 20 D HA 0.225 4.808 4.640 -0.093 0.000 0.259 20 D C 0.674 177.023 176.300 0.083 0.000 1.292 20 D CA -0.182 53.846 54.000 0.047 0.000 0.784 20 D CB 0.039 40.901 40.800 0.103 0.000 1.413 20 D HN -0.131 nan 8.370 nan 0.000 0.583 21 V N 1.150 121.032 119.914 -0.052 0.000 2.287 21 V HA -0.196 3.867 4.120 -0.093 0.000 0.248 21 V C 2.629 178.726 176.094 0.005 0.000 1.053 21 V CA 2.303 64.548 62.300 -0.091 0.000 1.027 21 V CB -0.677 31.099 31.823 -0.079 0.000 0.646 21 V HN 0.539 nan 8.190 nan 0.000 0.447 22 A N 0.426 123.252 122.820 0.010 0.000 1.933 22 A HA -0.090 4.173 4.320 -0.093 0.000 0.218 22 A C 2.403 179.988 177.584 0.003 0.000 1.175 22 A CA 1.956 53.997 52.037 0.007 0.000 0.628 22 A CB -1.151 17.852 19.000 0.004 0.000 0.814 22 A HN 0.540 nan 8.150 nan 0.000 0.444 23 G N -1.309 107.495 108.800 0.007 0.000 2.402 23 G HA2 -0.178 3.726 3.960 -0.093 0.000 0.216 23 G HA3 -0.178 3.726 3.960 -0.093 0.000 0.216 23 G C 1.344 176.192 174.900 -0.086 0.000 1.162 23 G CA 1.201 46.269 45.100 -0.054 0.000 0.777 23 G HN 0.674 nan 8.290 nan 0.000 0.539 24 H N 0.277 119.281 119.070 -0.110 0.000 2.319 24 H HA -0.007 4.493 4.556 -0.094 0.000 0.299 24 H C 2.835 178.100 175.328 -0.104 0.000 1.092 24 H CA 1.521 57.496 56.048 -0.121 0.000 1.302 24 H CB -0.411 29.250 29.762 -0.169 0.000 1.373 24 H HN 0.352 nan 8.280 nan 0.000 0.497 25 G N -0.065 108.759 108.800 0.041 0.000 2.422 25 G HA2 -0.256 3.648 3.960 -0.093 0.000 0.218 25 G HA3 -0.256 3.648 3.960 -0.093 0.000 0.218 25 G C 1.481 176.335 174.900 -0.077 0.000 1.146 25 G CA 0.623 45.712 45.100 -0.018 0.000 0.769 25 G HN 0.404 nan 8.290 nan 0.000 0.547 26 Q N 0.028 119.780 119.800 -0.080 0.000 2.050 26 Q HA -0.094 4.190 4.340 -0.093 0.000 0.202 26 Q C 2.178 178.096 176.000 -0.136 0.000 0.980 26 Q CA 1.423 57.155 55.803 -0.118 0.000 0.840 26 Q CB -0.047 28.635 28.738 -0.093 0.000 0.898 26 Q HN 0.325 nan 8.270 nan 0.000 0.424 27 D N 0.330 120.662 120.400 -0.115 0.000 2.144 27 D HA -0.088 4.496 4.640 -0.093 0.000 0.200 27 D C 1.765 177.999 176.300 -0.111 0.000 0.978 27 D CA 0.879 54.811 54.000 -0.113 0.000 0.833 27 D CB -0.024 40.705 40.800 -0.119 0.000 0.961 27 D HN 0.229 nan 8.370 nan 0.000 0.470 28 I N 0.306 120.820 120.570 -0.095 0.000 2.286 28 I HA -0.177 3.937 4.170 -0.093 0.000 0.245 28 I C 2.277 178.275 176.117 -0.197 0.000 1.104 28 I CA 0.560 61.810 61.300 -0.083 0.000 1.397 28 I CB 0.015 37.997 38.000 -0.029 0.000 1.072 28 I HN -0.045 nan 8.210 nan 0.000 0.417 29 L N 0.247 121.287 121.223 -0.305 0.000 2.093 29 L HA -0.197 4.087 4.340 -0.093 0.000 0.208 29 L C 2.482 178.860 176.870 -0.821 0.000 1.085 29 L CA 1.353 55.802 54.840 -0.651 0.000 0.755 29 L CB -0.429 41.203 42.059 -0.712 0.000 0.904 29 L HN 0.210 nan 8.230 nan 0.000 0.435 30 I N -0.274 120.053 120.570 -0.405 0.000 2.163 30 I HA -0.314 3.799 4.170 -0.093 0.000 0.243 30 I C 2.806 178.824 176.117 -0.164 0.000 1.085 30 I CA 1.141 62.311 61.300 -0.216 0.000 1.347 30 I CB -0.280 37.647 38.000 -0.123 0.000 1.044 30 I HN 0.221 nan 8.210 nan 0.000 0.408 31 R N 1.328 121.729 120.500 -0.165 0.000 2.096 31 R HA -0.194 4.090 4.340 -0.093 0.000 0.235 31 R C 2.136 178.374 176.300 -0.104 0.000 1.127 31 R CA 1.510 57.532 56.100 -0.130 0.000 0.968 31 R CB -0.761 29.471 30.300 -0.113 0.000 0.861 31 R HN 0.268 nan 8.270 nan 0.000 0.440 32 L N -0.377 120.763 121.223 -0.138 0.000 2.012 32 L HA -0.093 4.191 4.340 -0.093 0.000 0.210 32 L C 1.771 178.681 176.870 0.067 0.000 1.073 32 L CA 1.860 56.678 54.840 -0.037 0.000 0.748 32 L CB -0.660 41.303 42.059 -0.160 0.000 0.891 32 L HN 0.152 nan 8.230 nan 0.000 0.431 33 F N 0.104 120.045 119.950 -0.015 0.000 2.206 33 F HA -0.056 4.414 4.527 -0.096 0.000 0.298 33 F C 2.376 178.132 175.800 -0.074 0.000 1.090 33 F CA 1.031 59.011 58.000 -0.034 0.000 1.323 33 F CB -0.921 38.036 39.000 -0.072 0.000 1.028 33 F HN 0.121 nan 8.300 nan 0.000 0.492 34 K N -0.433 120.019 120.400 0.086 0.000 2.103 34 K HA -0.053 4.211 4.320 -0.093 0.000 0.204 34 K C 2.155 178.680 176.600 -0.125 0.000 1.052 34 K CA 1.428 57.701 56.287 -0.023 0.000 0.945 34 K CB -0.295 32.172 32.500 -0.054 0.000 0.722 34 K HN 0.038 nan 8.250 nan 0.000 0.443 35 S N -0.256 115.330 115.700 -0.190 0.000 2.414 35 S HA -0.018 4.396 4.470 -0.093 0.000 0.227 35 S C 0.314 174.452 174.600 -0.770 0.000 1.022 35 S CA 0.623 58.542 58.200 -0.468 0.000 0.958 35 S CB 0.042 62.947 63.200 -0.492 0.000 0.797 35 S HN 0.307 nan 8.310 nan 0.000 0.493 36 H N -0.384 118.564 119.070 -0.203 0.000 2.651 36 H HA 0.229 4.734 4.556 -0.085 0.000 0.252 36 H C -2.507 172.738 175.328 -0.139 0.000 1.365 36 H CA -1.466 54.388 56.048 -0.323 0.000 1.539 36 H CB 1.119 30.490 29.762 -0.652 0.000 1.621 36 H HN 0.114 nan 8.280 nan 0.000 0.526 37 P HA -0.180 nan 4.420 nan 0.000 0.221 37 P C 1.743 179.059 177.300 0.026 0.000 1.145 37 P CA 0.958 64.065 63.100 0.012 0.000 0.795 37 P CB 0.408 32.098 31.700 -0.018 0.000 0.775 38 E N 0.233 120.439 120.200 0.010 0.000 2.209 38 E HA -0.208 4.085 4.350 -0.093 0.000 0.196 38 E C 1.405 178.033 176.600 0.048 0.000 0.993 38 E CA 2.180 58.605 56.400 0.041 0.000 0.819 38 E CB -1.656 28.086 29.700 0.070 0.000 0.745 38 E HN 0.336 nan 8.360 nan 0.000 0.477 39 T N -0.321 114.230 114.554 -0.004 0.000 2.857 39 T HA -0.104 4.190 4.350 -0.093 0.000 0.266 39 T C 2.024 176.967 174.700 0.405 0.000 1.048 39 T CA 1.022 63.222 62.100 0.167 0.000 1.139 39 T CB -0.407 68.625 68.868 0.273 0.000 0.874 39 T HN 0.160 nan 8.240 nan 0.000 0.455 40 L N 1.663 123.006 121.223 0.201 0.000 2.141 40 L HA 0.160 4.444 4.340 -0.093 0.000 0.209 40 L C 2.431 179.338 176.870 0.061 0.000 1.094 40 L CA 1.865 56.602 54.840 -0.171 0.000 0.763 40 L CB -0.882 40.882 42.059 -0.491 0.000 0.908 40 L HN 0.288 nan 8.230 nan 0.000 0.437 41 E N -0.468 119.790 120.200 0.097 0.000 2.265 41 E HA -0.187 4.107 4.350 -0.093 0.000 0.196 41 E C 1.757 178.428 176.600 0.118 0.000 0.996 41 E CA 0.873 57.331 56.400 0.097 0.000 0.832 41 E CB -0.045 29.712 29.700 0.095 0.000 0.756 41 E HN 0.286 nan 8.360 nan 0.000 0.491 42 K N -0.299 120.200 120.400 0.165 0.000 2.439 42 K HA -0.020 4.244 4.320 -0.093 0.000 0.197 42 K C -0.360 176.163 176.600 -0.129 0.000 1.041 42 K CA 0.359 56.666 56.287 0.033 0.000 0.970 42 K CB -0.000 32.523 32.500 0.039 0.000 0.773 42 K HN 0.146 nan 8.250 nan 0.000 0.479 43 F N 1.289 121.260 119.950 0.034 0.000 2.325 43 F HA 0.151 4.622 4.527 -0.093 0.000 0.369 43 F C 1.001 176.730 175.800 -0.117 0.000 1.095 43 F CA -0.765 57.202 58.000 -0.055 0.000 1.082 43 F CB 1.256 40.287 39.000 0.052 0.000 1.289 43 F HN -0.170 nan 8.300 nan 0.000 0.462 44 D N 1.272 121.677 120.400 0.010 0.000 2.182 44 D HA -0.160 4.424 4.640 -0.093 0.000 0.201 44 D C 2.284 178.558 176.300 -0.043 0.000 0.986 44 D CA 1.085 55.080 54.000 -0.009 0.000 0.847 44 D CB -0.014 40.769 40.800 -0.029 0.000 0.942 44 D HN 0.478 nan 8.370 nan 0.000 0.467 45 R N -0.870 119.519 120.500 -0.184 0.000 2.127 45 R HA -0.127 4.157 4.340 -0.093 0.000 0.238 45 R C 0.963 177.049 176.300 -0.356 0.000 1.134 45 R CA 1.177 57.023 56.100 -0.423 0.000 0.975 45 R CB 0.018 29.750 30.300 -0.946 0.000 0.865 45 R HN 0.157 nan 8.270 nan 0.000 0.447 46 F N -0.662 119.306 119.950 0.030 0.000 2.817 46 F HA 0.174 4.643 4.527 -0.096 0.000 0.333 46 F C 1.339 176.951 175.800 -0.314 0.000 1.085 46 F CA -0.314 57.564 58.000 -0.204 0.000 1.170 46 F CB 0.240 39.025 39.000 -0.358 0.000 1.066 46 F HN -0.070 nan 8.300 nan 0.000 0.564 47 K N 1.192 121.597 120.400 0.008 0.000 2.519 47 K HA -0.171 4.093 4.320 -0.093 0.000 0.196 47 K C 1.516 178.104 176.600 -0.019 0.000 1.041 47 K CA 1.641 57.908 56.287 -0.034 0.000 0.954 47 K CB -0.823 31.684 32.500 0.012 0.000 0.774 47 K HN 0.453 nan 8.250 nan 0.000 0.480 48 H N 0.809 119.885 119.070 0.009 0.000 2.546 48 H HA 0.073 4.574 4.556 -0.093 0.000 0.277 48 H C 0.200 175.532 175.328 0.007 0.000 1.004 48 H CA -0.000 56.053 56.048 0.008 0.000 1.231 48 H CB -0.382 29.388 29.762 0.014 0.000 1.382 48 H HN 0.143 nan 8.280 nan 0.000 0.580 49 L N 2.252 123.223 121.223 -0.420 0.000 2.315 49 L HA 0.142 4.426 4.340 -0.093 0.000 0.283 49 L C 0.815 177.603 176.870 -0.137 0.000 1.089 49 L CA -0.226 54.440 54.840 -0.291 0.000 0.833 49 L CB 1.060 42.919 42.059 -0.333 0.000 1.170 49 L HN 0.028 nan 8.230 nan 0.000 0.442 50 K N 1.193 121.555 120.400 -0.063 0.000 2.402 50 K HA 0.191 4.455 4.320 -0.093 0.000 0.203 50 K C 0.415 176.996 176.600 -0.032 0.000 1.077 50 K CA 0.182 56.445 56.287 -0.039 0.000 1.051 50 K CB 1.112 33.605 32.500 -0.012 0.000 0.907 50 K HN 0.729 nan 8.250 nan 0.000 0.554 51 T N -2.903 111.632 114.554 -0.031 0.000 2.896 51 T HA 0.269 4.563 4.350 -0.093 0.000 0.297 51 T C 0.840 175.525 174.700 -0.026 0.000 1.108 51 T CA -0.756 61.330 62.100 -0.023 0.000 1.004 51 T CB 2.643 71.502 68.868 -0.015 0.000 1.159 51 T HN 0.010 nan 8.240 nan 0.000 0.499 52 E N 0.561 120.747 120.200 -0.023 0.000 2.204 52 E HA -0.039 4.254 4.350 -0.093 0.000 0.194 52 E C 2.148 178.732 176.600 -0.026 0.000 0.989 52 E CA 1.134 57.520 56.400 -0.025 0.000 0.824 52 E CB -0.451 29.232 29.700 -0.029 0.000 0.756 52 E HN 0.769 nan 8.360 nan 0.000 0.477 53 A N 1.026 123.833 122.820 -0.021 0.000 1.933 53 A HA -0.211 4.053 4.320 -0.093 0.000 0.218 53 A C 1.886 179.462 177.584 -0.013 0.000 1.175 53 A CA 1.539 53.566 52.037 -0.017 0.000 0.628 53 A CB -0.398 18.595 19.000 -0.012 0.000 0.814 53 A HN 0.321 nan 8.150 nan 0.000 0.444 54 E N -0.581 119.612 120.200 -0.011 0.000 2.072 54 E HA -0.164 4.130 4.350 -0.093 0.000 0.191 54 E C 2.094 178.682 176.600 -0.020 0.000 0.985 54 E CA 1.401 57.800 56.400 -0.002 0.000 0.801 54 E CB -0.285 29.414 29.700 -0.001 0.000 0.750 54 E HN 0.656 nan 8.360 nan 0.000 0.452 55 M N 0.693 120.268 119.600 -0.041 0.000 2.108 55 M HA -0.208 4.216 4.480 -0.093 0.000 0.261 55 M C 2.147 178.413 176.300 -0.056 0.000 1.066 55 M CA 1.552 56.816 55.300 -0.059 0.000 1.107 55 M CB -0.240 32.340 32.600 -0.034 0.000 1.356 55 M HN -0.058 nan 8.290 nan 0.000 0.406 56 K N 0.087 120.462 120.400 -0.043 0.000 2.209 56 K HA -0.063 4.201 4.320 -0.093 0.000 0.204 56 K C 1.786 178.369 176.600 -0.027 0.000 1.048 56 K CA 1.274 57.536 56.287 -0.042 0.000 0.940 56 K CB -0.136 32.341 32.500 -0.039 0.000 0.729 56 K HN 0.313 nan 8.250 nan 0.000 0.451 57 A N 0.708 123.521 122.820 -0.012 0.000 2.218 57 A HA 0.027 4.290 4.320 -0.093 0.000 0.209 57 A C 0.892 178.490 177.584 0.022 0.000 1.168 57 A CA -0.008 52.032 52.037 0.006 0.000 0.804 57 A CB 0.199 19.208 19.000 0.015 0.000 0.834 57 A HN 0.115 nan 8.150 nan 0.000 0.482 58 S N 0.064 115.776 115.700 0.020 0.000 2.448 58 S HA 0.223 4.637 4.470 -0.093 0.000 0.279 58 S C 0.940 175.570 174.600 0.050 0.000 1.195 58 S CA -0.182 58.052 58.200 0.057 0.000 1.051 58 S CB 0.810 64.045 63.200 0.057 0.000 0.948 58 S HN 0.446 nan 8.310 nan 0.000 0.493 59 E N 3.970 124.213 120.200 0.071 0.000 2.106 59 E HA -0.109 4.185 4.350 -0.093 0.000 0.192 59 E C 1.278 177.942 176.600 0.106 0.000 0.984 59 E CA 1.610 58.051 56.400 0.068 0.000 0.806 59 E CB -0.181 29.556 29.700 0.061 0.000 0.750 59 E HN 0.825 nan 8.360 nan 0.000 0.458 60 D N -0.844 119.654 120.400 0.165 0.000 2.149 60 D HA -0.165 4.419 4.640 -0.093 0.000 0.198 60 D C 1.733 178.232 176.300 0.331 0.000 0.990 60 D CA 0.852 55.008 54.000 0.259 0.000 0.839 60 D CB -0.119 40.876 40.800 0.325 0.000 0.948 60 D HN 0.237 nan 8.370 nan 0.000 0.460 61 L N 0.799 122.112 121.223 0.150 0.000 2.093 61 L HA -0.046 4.238 4.340 -0.093 0.000 0.208 61 L C 2.043 178.859 176.870 -0.089 0.000 1.085 61 L CA 1.746 56.411 54.840 -0.292 0.000 0.755 61 L CB -0.629 41.137 42.059 -0.488 0.000 0.904 61 L HN -0.085 nan 8.230 nan 0.000 0.435 62 K N -0.570 119.818 120.400 -0.020 0.000 2.026 62 K HA -0.201 4.062 4.320 -0.093 0.000 0.208 62 K C 2.140 178.771 176.600 0.052 0.000 1.048 62 K CA 1.433 57.720 56.287 -0.001 0.000 0.929 62 K CB -0.035 32.468 32.500 0.005 0.000 0.713 62 K HN 0.256 nan 8.250 nan 0.000 0.439 63 K N -0.416 120.048 120.400 0.106 0.000 2.044 63 K HA -0.231 4.033 4.320 -0.093 0.000 0.210 63 K C 2.230 178.939 176.600 0.182 0.000 1.049 63 K CA 1.876 58.246 56.287 0.139 0.000 0.927 63 K CB -0.384 32.214 32.500 0.164 0.000 0.713 63 K HN 0.338 nan 8.250 nan 0.000 0.443 64 H N -0.048 119.112 119.070 0.150 0.000 2.428 64 H HA -0.003 4.496 4.556 -0.095 0.000 0.296 64 H C 1.954 177.349 175.328 0.111 0.000 1.062 64 H CA 1.434 57.596 56.048 0.190 0.000 1.350 64 H CB -0.382 29.594 29.762 0.356 0.000 1.403 64 H HN 0.302 nan 8.280 nan 0.000 0.533 65 G N -0.322 108.493 108.800 0.026 0.000 2.440 65 G HA2 -0.240 3.664 3.960 -0.093 0.000 0.218 65 G HA3 -0.240 3.664 3.960 -0.093 0.000 0.218 65 G C 1.795 176.677 174.900 -0.030 0.000 1.154 65 G CA 1.226 46.303 45.100 -0.038 0.000 0.767 65 G HN 0.370 nan 8.290 nan 0.000 0.552 66 V N 0.740 120.651 119.914 -0.004 0.000 2.453 66 V HA -0.149 3.915 4.120 -0.093 0.000 0.247 66 V C 3.128 179.221 176.094 -0.002 0.000 1.048 66 V CA 2.226 64.530 62.300 0.007 0.000 1.049 66 V CB -0.813 31.025 31.823 0.025 0.000 0.672 66 V HN 0.381 nan 8.190 nan 0.000 0.457 67 T N 0.281 114.815 114.554 -0.033 0.000 2.665 67 T HA -0.217 4.077 4.350 -0.093 0.000 0.268 67 T C 1.953 176.613 174.700 -0.067 0.000 1.035 67 T CA 1.917 63.985 62.100 -0.054 0.000 1.151 67 T CB -0.314 68.486 68.868 -0.113 0.000 0.862 67 T HN 0.282 nan 8.240 nan 0.000 0.438 68 V N 1.492 121.320 119.914 -0.144 0.000 2.255 68 V HA -0.140 3.924 4.120 -0.093 0.000 0.247 68 V C 2.494 178.599 176.094 0.018 0.000 1.051 68 V CA 1.642 63.910 62.300 -0.053 0.000 1.018 68 V CB -0.671 31.127 31.823 -0.041 0.000 0.641 68 V HN 0.458 nan 8.190 nan 0.000 0.445 69 L N -0.563 120.693 121.223 0.056 0.000 2.217 69 L HA -0.111 4.173 4.340 -0.093 0.000 0.211 69 L C 2.543 179.534 176.870 0.202 0.000 1.107 69 L CA 1.466 56.415 54.840 0.182 0.000 0.783 69 L CB -0.941 41.221 42.059 0.173 0.000 0.919 69 L HN 0.369 nan 8.230 nan 0.000 0.442 70 T N 0.113 114.731 114.554 0.107 0.000 2.821 70 T HA -0.108 4.185 4.350 -0.093 0.000 0.267 70 T C 2.069 176.806 174.700 0.061 0.000 1.046 70 T CA 1.272 63.431 62.100 0.098 0.000 1.139 70 T CB -0.074 68.831 68.868 0.062 0.000 0.871 70 T HN 0.436 nan 8.240 nan 0.000 0.454 71 A N 1.317 124.160 122.820 0.039 0.000 1.873 71 A HA 0.016 4.280 4.320 -0.093 0.000 0.215 71 A C 2.210 179.770 177.584 -0.040 0.000 1.186 71 A CA 1.152 53.200 52.037 0.019 0.000 0.616 71 A CB -0.809 18.215 19.000 0.040 0.000 0.823 71 A HN 0.395 nan 8.150 nan 0.000 0.442 72 L N 0.254 121.423 121.223 -0.090 0.000 2.083 72 L HA -0.018 4.266 4.340 -0.093 0.000 0.209 72 L C 2.373 178.986 176.870 -0.429 0.000 1.083 72 L CA 2.167 56.834 54.840 -0.288 0.000 0.752 72 L CB -1.079 40.778 42.059 -0.337 0.000 0.899 72 L HN 0.314 nan 8.230 nan 0.000 0.433 73 G N -1.055 107.575 108.800 -0.284 0.000 2.418 73 G HA2 -0.273 3.631 3.960 -0.093 0.000 0.217 73 G HA3 -0.273 3.631 3.960 -0.093 0.000 0.217 73 G C 1.601 176.364 174.900 -0.228 0.000 1.158 73 G CA 0.778 45.659 45.100 -0.364 0.000 0.771 73 G HN 0.614 nan 8.290 nan 0.000 0.545 74 A N 0.334 123.098 122.820 -0.093 0.000 1.972 74 A HA 0.107 4.371 4.320 -0.093 0.000 0.219 74 A C 2.372 179.913 177.584 -0.071 0.000 1.169 74 A CA 1.148 53.151 52.037 -0.057 0.000 0.635 74 A CB -0.268 18.727 19.000 -0.009 0.000 0.810 74 A HN 0.399 nan 8.150 nan 0.000 0.446 75 I N -0.572 119.942 120.570 -0.093 0.000 2.333 75 I HA -0.177 3.937 4.170 -0.093 0.000 0.246 75 I C 2.239 178.314 176.117 -0.070 0.000 1.106 75 I CA 0.762 62.041 61.300 -0.035 0.000 1.411 75 I CB -0.202 37.778 38.000 -0.034 0.000 1.082 75 I HN 0.269 nan 8.210 nan 0.000 0.420 76 L N 0.438 121.532 121.223 -0.216 0.000 2.083 76 L HA -0.217 4.067 4.340 -0.093 0.000 0.209 76 L C 2.253 178.979 176.870 -0.241 0.000 1.083 76 L CA 1.470 56.196 54.840 -0.191 0.000 0.752 76 L CB -0.587 41.229 42.059 -0.406 0.000 0.899 76 L HN 0.166 nan 8.230 nan 0.000 0.433 77 K N -0.220 120.052 120.400 -0.214 0.000 2.442 77 K HA -0.080 4.184 4.320 -0.093 0.000 0.198 77 K C 1.523 177.999 176.600 -0.207 0.000 1.042 77 K CA 0.500 56.682 56.287 -0.174 0.000 0.958 77 K CB 0.133 32.576 32.500 -0.096 0.000 0.766 77 K HN 0.095 nan 8.250 nan 0.000 0.474 78 K N 0.802 121.080 120.400 -0.204 0.000 2.444 78 K HA 0.048 4.312 4.320 -0.093 0.000 0.193 78 K C -0.234 176.150 176.600 -0.360 0.000 1.024 78 K CA 0.215 56.393 56.287 -0.183 0.000 1.077 78 K CB 0.290 32.757 32.500 -0.054 0.000 0.833 78 K HN 0.053 nan 8.250 nan 0.000 0.517 79 K N 0.199 120.124 120.400 -0.792 0.000 3.257 79 K HA -0.258 4.005 4.320 -0.093 0.000 0.270 79 K C 0.706 176.724 176.600 -0.969 0.000 0.984 79 K CA 0.287 55.496 56.287 -1.796 0.000 0.739 79 K CB -1.873 29.767 32.500 -1.434 0.000 1.351 79 K HN 0.505 nan 8.250 nan 0.000 0.463 80 G N -0.329 108.131 108.800 -0.567 0.000 2.299 80 G HA2 -0.327 3.577 3.960 -0.093 0.000 0.237 80 G HA3 -0.327 3.577 3.960 -0.093 0.000 0.237 80 G C -0.082 174.304 174.900 -0.857 0.000 1.027 80 G CA 0.355 45.137 45.100 -0.529 0.000 0.619 80 G HN 0.580 nan 8.290 nan 0.000 0.513 81 H N 1.306 120.132 119.070 -0.406 0.000 2.588 81 H HA 0.483 4.985 4.556 -0.090 0.000 0.223 81 H C 1.161 176.397 175.328 -0.154 0.000 1.804 81 H CA 0.363 56.256 56.048 -0.259 0.000 1.269 81 H CB -0.526 29.137 29.762 -0.166 0.000 1.670 81 H HN 0.778 nan 8.280 nan 0.000 0.539 82 H N -0.522 118.561 119.070 0.023 0.000 2.512 82 H HA 0.126 4.625 4.556 -0.095 0.000 0.276 82 H C 1.148 176.486 175.328 0.017 0.000 1.126 82 H CA -0.055 56.002 56.048 0.014 0.000 1.060 82 H CB 0.614 30.382 29.762 0.010 0.000 1.646 82 H HN 0.385 nan 8.280 nan 0.000 0.571 83 E N 2.504 122.826 120.200 0.203 0.000 2.077 83 E HA -0.145 4.149 4.350 -0.093 0.000 0.193 83 E C 2.325 178.979 176.600 0.090 0.000 0.989 83 E CA 1.855 58.342 56.400 0.145 0.000 0.800 83 E CB -0.230 29.522 29.700 0.087 0.000 0.746 83 E HN 0.484 nan 8.360 nan 0.000 0.452 84 A N 0.353 123.218 122.820 0.075 0.000 1.908 84 A HA -0.212 4.052 4.320 -0.093 0.000 0.218 84 A C 2.075 179.687 177.584 0.048 0.000 1.181 84 A CA 1.933 54.000 52.037 0.050 0.000 0.627 84 A CB -0.664 18.360 19.000 0.040 0.000 0.818 84 A HN 0.324 nan 8.150 nan 0.000 0.445 85 E N -0.546 119.691 120.200 0.061 0.000 2.107 85 E HA -0.049 4.245 4.350 -0.093 0.000 0.191 85 E C 1.703 178.318 176.600 0.027 0.000 0.982 85 E CA 0.646 57.074 56.400 0.048 0.000 0.809 85 E CB -0.189 29.545 29.700 0.057 0.000 0.756 85 E HN 0.415 nan 8.360 nan 0.000 0.459 86 L N 0.793 122.019 121.223 0.004 0.000 2.240 86 L HA -0.012 4.272 4.340 -0.093 0.000 0.211 86 L C 2.018 178.873 176.870 -0.025 0.000 1.106 86 L CA 1.342 56.149 54.840 -0.054 0.000 0.793 86 L CB -0.712 41.270 42.059 -0.128 0.000 0.927 86 L HN 0.029 nan 8.230 nan 0.000 0.446 87 K N 0.285 120.688 120.400 0.005 0.000 2.001 87 K HA -0.173 4.091 4.320 -0.093 0.000 0.214 87 K C -0.538 176.068 176.600 0.011 0.000 1.050 87 K CA 1.989 58.281 56.287 0.008 0.000 0.934 87 K CB -0.823 31.686 32.500 0.015 0.000 0.718 87 K HN 0.222 nan 8.250 nan 0.000 0.443 88 P HA -0.152 nan 4.420 nan 0.000 0.217 88 P C 1.485 178.825 177.300 0.066 0.000 1.151 88 P CA 0.955 64.076 63.100 0.035 0.000 0.828 88 P CB -0.011 31.716 31.700 0.045 0.000 0.788 89 L N 0.295 121.563 121.223 0.075 0.000 2.017 89 L HA -0.065 4.219 4.340 -0.093 0.000 0.208 89 L C 2.535 179.479 176.870 0.123 0.000 1.073 89 L CA 2.098 57.009 54.840 0.118 0.000 0.745 89 L CB -1.517 40.550 42.059 0.015 0.000 0.894 89 L HN -0.099 nan 8.230 nan 0.000 0.432 90 A N -1.107 121.739 122.820 0.044 0.000 1.877 90 A HA -0.279 3.985 4.320 -0.093 0.000 0.216 90 A C 2.172 179.768 177.584 0.021 0.000 1.186 90 A CA 1.929 54.032 52.037 0.110 0.000 0.620 90 A CB -0.650 18.395 19.000 0.076 0.000 0.822 90 A HN 0.654 nan 8.150 nan 0.000 0.443 91 Q N 0.067 119.848 119.800 -0.031 0.000 2.061 91 Q HA -0.186 4.098 4.340 -0.093 0.000 0.204 91 Q C 2.528 178.412 176.000 -0.194 0.000 0.984 91 Q CA 2.268 57.994 55.803 -0.128 0.000 0.846 91 Q CB -0.345 28.346 28.738 -0.079 0.000 0.902 91 Q HN 0.864 nan 8.270 nan 0.000 0.421 92 S N -0.246 115.399 115.700 -0.091 0.000 2.383 92 S HA -0.166 4.248 4.470 -0.093 0.000 0.227 92 S C 1.572 175.926 174.600 -0.410 0.000 1.026 92 S CA 1.192 59.234 58.200 -0.264 0.000 0.981 92 S CB -0.390 62.714 63.200 -0.159 0.000 0.818 92 S HN 0.394 nan 8.310 nan 0.000 0.472 93 H N 1.928 120.922 119.070 -0.127 0.000 2.395 93 H HA 0.370 4.869 4.556 -0.095 0.000 0.299 93 H C 2.479 177.655 175.328 -0.254 0.000 1.070 93 H CA 1.231 57.286 56.048 0.012 0.000 1.356 93 H CB -0.616 29.275 29.762 0.215 0.000 1.401 93 H HN 0.576 nan 8.280 nan 0.000 0.524 94 A N -0.081 122.403 122.820 -0.560 0.000 1.854 94 A HA -0.142 4.122 4.320 -0.093 0.000 0.214 94 A C 2.423 179.323 177.584 -1.140 0.000 1.192 94 A CA 2.167 53.458 52.037 -1.243 0.000 0.611 94 A CB -0.792 17.165 19.000 -1.738 0.000 0.832 94 A HN 0.558 nan 8.150 nan 0.000 0.442 95 T N -3.754 110.270 114.554 -0.884 0.000 3.040 95 T HA 0.164 4.458 4.350 -0.093 0.000 0.252 95 T C 1.728 176.226 174.700 -0.337 0.000 1.064 95 T CA 1.187 62.904 62.100 -0.638 0.000 1.110 95 T CB 0.121 68.749 68.868 -0.401 0.000 0.921 95 T HN 0.410 nan 8.240 nan 0.000 0.480 96 K N -0.359 119.794 120.400 -0.411 0.000 2.225 96 K HA 0.089 4.352 4.320 -0.093 0.000 0.204 96 K C 2.089 178.491 176.600 -0.331 0.000 1.047 96 K CA 0.187 56.247 56.287 -0.378 0.000 0.970 96 K CB 0.183 32.368 32.500 -0.525 0.000 0.939 96 K HN 0.297 nan 8.250 nan 0.000 0.472 97 H N 1.403 120.329 119.070 -0.241 0.000 2.535 97 H HA 0.137 4.635 4.556 -0.097 0.000 0.273 97 H C -0.100 175.121 175.328 -0.178 0.000 0.983 97 H CA 0.591 56.489 56.048 -0.251 0.000 1.238 97 H CB 0.428 29.946 29.762 -0.407 0.000 1.412 97 H HN 0.087 nan 8.280 nan 0.000 0.562 98 K N 0.407 120.751 120.400 -0.094 0.000 3.239 98 K HA -0.119 4.145 4.320 -0.093 0.000 0.270 98 K C -0.745 175.839 176.600 -0.026 0.000 1.083 98 K CA 0.215 56.466 56.287 -0.061 0.000 0.782 98 K CB -2.069 30.422 32.500 -0.015 0.000 1.290 98 K HN 0.239 nan 8.250 nan 0.000 0.474 99 I N 1.415 121.998 120.570 0.023 0.000 2.328 99 I HA 0.244 4.358 4.170 -0.093 0.000 0.287 99 I C -1.827 174.318 176.117 0.046 0.000 1.012 99 I CA -2.739 58.593 61.300 0.053 0.000 1.195 99 I CB 0.785 38.940 38.000 0.258 0.000 1.350 99 I HN -0.117 nan 8.210 nan 0.000 0.464 100 P HA 0.170 nan 4.420 nan 0.000 0.269 100 P C 1.404 178.616 177.300 -0.146 0.000 1.209 100 P CA -0.362 62.626 63.100 -0.187 0.000 0.776 100 P CB 1.005 32.429 31.700 -0.460 0.000 0.876 101 I N 1.529 122.001 120.570 -0.164 0.000 2.236 101 I HA -0.268 3.846 4.170 -0.093 0.000 0.249 101 I C 1.970 177.957 176.117 -0.217 0.000 1.102 101 I CA 1.974 63.109 61.300 -0.276 0.000 1.365 101 I CB -1.191 36.620 38.000 -0.315 0.000 1.051 101 I HN 0.467 nan 8.210 nan 0.000 0.420 102 K N 0.761 121.027 120.400 -0.223 0.000 2.209 102 K HA -0.149 4.115 4.320 -0.093 0.000 0.204 102 K C 2.101 178.354 176.600 -0.578 0.000 1.048 102 K CA 1.308 57.376 56.287 -0.366 0.000 0.940 102 K CB -0.538 31.799 32.500 -0.270 0.000 0.729 102 K HN 0.418 nan 8.250 nan 0.000 0.451 103 Y N -0.034 119.995 120.300 -0.452 0.000 2.497 103 Y HA -0.116 4.380 4.550 -0.090 0.000 0.292 103 Y C 1.615 177.458 175.900 -0.096 0.000 1.137 103 Y CA 0.129 58.076 58.100 -0.256 0.000 1.285 103 Y CB 0.053 38.576 38.460 0.105 0.000 0.991 103 Y HN -0.024 nan 8.280 nan 0.000 0.556 104 L N -0.113 121.138 121.223 0.047 0.000 2.156 104 L HA -0.161 4.123 4.340 -0.093 0.000 0.208 104 L C 2.408 179.302 176.870 0.040 0.000 1.095 104 L CA 1.027 55.919 54.840 0.088 0.000 0.770 104 L CB -0.407 41.680 42.059 0.046 0.000 0.914 104 L HN 0.264 nan 8.230 nan 0.000 0.439 105 E N 0.892 121.028 120.200 -0.106 0.000 2.051 105 E HA -0.224 4.070 4.350 -0.093 0.000 0.192 105 E C 2.239 178.850 176.600 0.017 0.000 0.991 105 E CA 1.473 57.822 56.400 -0.087 0.000 0.799 105 E CB -0.144 29.450 29.700 -0.175 0.000 0.748 105 E HN 0.457 nan 8.360 nan 0.000 0.449 106 F N 0.594 120.515 119.950 -0.048 0.000 2.102 106 F HA -0.173 4.317 4.527 -0.061 0.000 0.298 106 F C 2.582 178.378 175.800 -0.006 0.000 1.105 106 F CA 0.467 58.356 58.000 -0.184 0.000 1.239 106 F CB -0.147 38.549 39.000 -0.508 0.000 0.991 106 F HN 0.122 nan 8.300 nan 0.000 0.474 107 I N -0.564 120.136 120.570 0.216 0.000 2.546 107 I HA -0.236 3.878 4.170 -0.093 0.000 0.255 107 I C 2.176 178.371 176.117 0.129 0.000 1.163 107 I CA 0.865 62.265 61.300 0.166 0.000 1.457 107 I CB -0.118 37.984 38.000 0.169 0.000 1.092 107 I HN 0.026 nan 8.210 nan 0.000 0.434 108 S N 0.758 116.532 115.700 0.124 0.000 2.382 108 S HA -0.154 4.260 4.470 -0.093 0.000 0.228 108 S C 1.777 176.458 174.600 0.136 0.000 1.027 108 S CA 1.098 59.361 58.200 0.105 0.000 0.991 108 S CB -0.206 63.054 63.200 0.100 0.000 0.823 108 S HN 0.481 nan 8.310 nan 0.000 0.469 109 E N 1.700 121.998 120.200 0.163 0.000 2.077 109 E HA -0.054 4.240 4.350 -0.093 0.000 0.193 109 E C 2.353 179.067 176.600 0.189 0.000 0.989 109 E CA 1.115 57.626 56.400 0.184 0.000 0.800 109 E CB -0.551 29.277 29.700 0.214 0.000 0.746 109 E HN 0.503 nan 8.360 nan 0.000 0.452 110 A N 1.163 124.081 122.820 0.163 0.000 1.933 110 A HA -0.137 4.127 4.320 -0.093 0.000 0.218 110 A C 2.349 180.013 177.584 0.134 0.000 1.175 110 A CA 1.051 53.163 52.037 0.125 0.000 0.628 110 A CB -0.639 18.404 19.000 0.071 0.000 0.814 110 A HN 0.165 nan 8.150 nan 0.000 0.444 111 I N -0.336 120.308 120.570 0.123 0.000 2.179 111 I HA -0.273 3.841 4.170 -0.093 0.000 0.242 111 I C 2.295 178.491 176.117 0.130 0.000 1.088 111 I CA 1.427 62.800 61.300 0.121 0.000 1.357 111 I CB -0.318 37.754 38.000 0.119 0.000 1.051 111 I HN 0.303 nan 8.210 nan 0.000 0.409 112 I N -0.309 120.372 120.570 0.184 0.000 2.226 112 I HA -0.345 3.769 4.170 -0.093 0.000 0.245 112 I C 2.721 178.991 176.117 0.256 0.000 1.100 112 I CA 1.372 62.832 61.300 0.266 0.000 1.374 112 I CB -0.698 37.492 38.000 0.316 0.000 1.057 112 I HN 0.365 nan 8.210 nan 0.000 0.413 113 H N 0.924 120.083 119.070 0.148 0.000 2.321 113 H HA -0.130 4.369 4.556 -0.095 0.000 0.300 113 H C 2.321 177.705 175.328 0.093 0.000 1.087 113 H CA 2.020 58.147 56.048 0.132 0.000 1.319 113 H CB 0.071 29.880 29.762 0.077 0.000 1.379 113 H HN 0.115 nan 8.280 nan 0.000 0.501 114 V N 1.361 121.367 119.914 0.153 0.000 2.407 114 V HA -0.236 3.827 4.120 -0.093 0.000 0.248 114 V C 3.008 179.053 176.094 -0.083 0.000 1.055 114 V CA 1.342 63.663 62.300 0.034 0.000 1.049 114 V CB -0.553 31.286 31.823 0.026 0.000 0.662 114 V HN 0.317 nan 8.190 nan 0.000 0.455 115 L N -0.617 120.536 121.223 -0.118 0.000 2.141 115 L HA -0.185 4.099 4.340 -0.093 0.000 0.209 115 L C 2.544 179.224 176.870 -0.316 0.000 1.094 115 L CA 1.769 56.430 54.840 -0.299 0.000 0.763 115 L CB -0.668 40.889 42.059 -0.836 0.000 0.908 115 L HN 0.468 nan 8.230 nan 0.000 0.437 116 H N -0.494 118.470 119.070 -0.178 0.000 2.357 116 H HA -0.114 4.386 4.556 -0.093 0.000 0.301 116 H C 2.402 177.683 175.328 -0.078 0.000 1.082 116 H CA 1.814 57.930 56.048 0.114 0.000 1.342 116 H CB 0.160 30.014 29.762 0.153 0.000 1.389 116 H HN 0.106 nan 8.280 nan 0.000 0.511 117 S N 0.028 115.608 115.700 -0.200 0.000 2.359 117 S HA -0.117 4.297 4.470 -0.093 0.000 0.224 117 S C 2.051 176.465 174.600 -0.310 0.000 1.035 117 S CA 1.566 59.627 58.200 -0.233 0.000 1.018 117 S CB -0.108 62.999 63.200 -0.155 0.000 0.876 117 S HN 0.457 nan 8.310 nan 0.000 0.448 118 R N -0.207 120.032 120.500 -0.434 0.000 2.246 118 R HA 0.118 4.402 4.340 -0.093 0.000 0.199 118 R C 0.034 175.825 176.300 -0.847 0.000 0.984 118 R CA 0.640 56.331 56.100 -0.681 0.000 1.015 118 R CB 0.213 29.929 30.300 -0.974 0.000 0.930 118 R HN 0.413 nan 8.270 nan 0.000 0.475 119 H N -0.635 118.362 119.070 -0.123 0.000 2.716 119 H HA 0.161 4.660 4.556 -0.094 0.000 0.230 119 H C -2.037 173.280 175.328 -0.018 0.000 1.401 119 H CA -1.769 54.241 56.048 -0.063 0.000 1.168 119 H CB 0.903 30.631 29.762 -0.057 0.000 1.935 119 H HN 0.071 nan 8.280 nan 0.000 0.538 120 P HA -0.105 nan 4.420 nan 0.000 0.218 120 P C 1.646 178.978 177.300 0.053 0.000 1.149 120 P CA 1.221 64.276 63.100 -0.075 0.000 0.817 120 P CB 0.057 31.642 31.700 -0.191 0.000 0.785 121 G N -0.279 108.562 108.800 0.069 0.000 2.650 121 G HA2 -0.105 3.798 3.960 -0.093 0.000 0.214 121 G HA3 -0.105 3.798 3.960 -0.093 0.000 0.214 121 G C 0.992 175.972 174.900 0.133 0.000 1.136 121 G CA 0.336 45.486 45.100 0.083 0.000 0.789 121 G HN 0.236 nan 8.290 nan 0.000 0.536 122 D N -0.808 119.710 120.400 0.198 0.000 2.440 122 D HA 0.150 4.734 4.640 -0.093 0.000 0.216 122 D C -0.602 175.919 176.300 0.368 0.000 1.150 122 D CA -0.275 53.887 54.000 0.270 0.000 0.832 122 D CB 0.603 41.567 40.800 0.273 0.000 0.992 122 D HN 0.236 nan 8.370 nan 0.000 0.502 123 F N 1.254 121.268 119.950 0.106 0.000 2.556 123 F HA 0.318 4.787 4.527 -0.097 0.000 0.384 123 F C 0.774 176.650 175.800 0.126 0.000 1.493 123 F CA -0.749 57.324 58.000 0.122 0.000 1.119 123 F CB 0.486 39.571 39.000 0.142 0.000 1.280 123 F HN -0.209 nan 8.300 nan 0.000 0.525 124 G N 0.511 109.335 108.800 0.040 0.000 2.647 124 G HA2 0.313 4.216 3.960 -0.093 0.000 0.271 124 G HA3 0.313 4.216 3.960 -0.093 0.000 0.271 124 G C 1.123 175.932 174.900 -0.152 0.000 1.300 124 G CA 0.063 45.150 45.100 -0.022 0.000 0.997 124 G HN 0.507 nan 8.290 nan 0.000 0.533 125 A N -0.232 122.528 122.820 -0.100 0.000 1.933 125 A HA -0.093 4.171 4.320 -0.093 0.000 0.218 125 A C 2.083 179.573 177.584 -0.157 0.000 1.175 125 A CA 2.301 54.255 52.037 -0.138 0.000 0.628 125 A CB -0.570 18.382 19.000 -0.079 0.000 0.814 125 A HN 0.721 nan 8.150 nan 0.000 0.444 126 D N 0.723 121.055 120.400 -0.112 0.000 2.104 126 D HA -0.097 4.487 4.640 -0.093 0.000 0.194 126 D C 1.819 178.044 176.300 -0.126 0.000 0.994 126 D CA 1.722 55.664 54.000 -0.097 0.000 0.830 126 D CB -0.893 39.871 40.800 -0.061 0.000 0.959 126 D HN 0.392 nan 8.370 nan 0.000 0.452 127 A N 0.312 123.041 122.820 -0.152 0.000 1.968 127 A HA -0.170 4.093 4.320 -0.093 0.000 0.217 127 A C 2.299 179.638 177.584 -0.408 0.000 1.169 127 A CA 1.449 53.392 52.037 -0.156 0.000 0.638 127 A CB -0.671 18.316 19.000 -0.023 0.000 0.812 127 A HN 0.274 nan 8.150 nan 0.000 0.446 128 Q N -0.694 118.659 119.800 -0.745 0.000 2.084 128 Q HA -0.101 4.183 4.340 -0.093 0.000 0.202 128 Q C 2.176 178.026 176.000 -0.249 0.000 0.978 128 Q CA 1.283 56.633 55.803 -0.755 0.000 0.844 128 Q CB -0.401 27.989 28.738 -0.579 0.000 0.898 128 Q HN 0.678 nan 8.270 nan 0.000 0.426 129 G N 0.409 109.094 108.800 -0.192 0.000 2.408 129 G HA2 -0.184 3.719 3.960 -0.093 0.000 0.217 129 G HA3 -0.184 3.719 3.960 -0.093 0.000 0.217 129 G C 1.453 176.296 174.900 -0.095 0.000 1.150 129 G CA 0.746 45.781 45.100 -0.110 0.000 0.776 129 G HN 0.407 nan 8.290 nan 0.000 0.542 130 A N 0.366 123.125 122.820 -0.102 0.000 1.898 130 A HA 0.044 4.308 4.320 -0.093 0.000 0.216 130 A C 2.292 179.827 177.584 -0.082 0.000 1.181 130 A CA 2.139 54.106 52.037 -0.116 0.000 0.620 130 A CB -0.346 18.598 19.000 -0.093 0.000 0.819 130 A HN 0.373 nan 8.150 nan 0.000 0.442 131 M N 0.800 120.421 119.600 0.035 0.000 2.159 131 M HA -0.123 4.301 4.480 -0.093 0.000 0.263 131 M C 1.765 178.113 176.300 0.080 0.000 1.063 131 M CA 1.866 57.244 55.300 0.129 0.000 1.110 131 M CB -0.902 31.939 32.600 0.401 0.000 1.374 131 M HN 0.605 nan 8.290 nan 0.000 0.411 132 N N 0.029 118.762 118.700 0.055 0.000 2.069 132 N HA -0.231 4.452 4.740 -0.093 0.000 0.191 132 N C 1.624 177.133 175.510 -0.001 0.000 1.031 132 N CA 1.704 54.776 53.050 0.037 0.000 0.852 132 N CB -0.054 38.442 38.487 0.014 0.000 1.018 132 N HN 0.467 nan 8.380 nan 0.000 0.423 133 K N 0.424 120.793 120.400 -0.053 0.000 2.032 133 K HA -0.104 4.160 4.320 -0.093 0.000 0.209 133 K C 2.183 178.724 176.600 -0.099 0.000 1.048 133 K CA 1.332 57.563 56.287 -0.093 0.000 0.927 133 K CB -0.210 32.195 32.500 -0.159 0.000 0.712 133 K HN 0.246 nan 8.250 nan 0.000 0.441 134 A N 1.383 124.119 122.820 -0.139 0.000 1.933 134 A HA -0.130 4.134 4.320 -0.093 0.000 0.218 134 A C 2.119 179.749 177.584 0.077 0.000 1.175 134 A CA 1.277 53.270 52.037 -0.075 0.000 0.628 134 A CB -0.569 18.402 19.000 -0.050 0.000 0.814 134 A HN 0.164 nan 8.150 nan 0.000 0.444 135 L N -0.938 120.316 121.223 0.052 0.000 2.109 135 L HA -0.131 4.152 4.340 -0.093 0.000 0.207 135 L C 2.558 179.519 176.870 0.152 0.000 1.086 135 L CA 1.146 56.040 54.840 0.090 0.000 0.760 135 L CB -0.543 41.545 42.059 0.048 0.000 0.910 135 L HN 0.441 nan 8.230 nan 0.000 0.437 136 E N 0.167 120.417 120.200 0.084 0.000 2.077 136 E HA -0.255 4.039 4.350 -0.093 0.000 0.193 136 E C 2.129 178.774 176.600 0.074 0.000 0.989 136 E CA 1.184 57.620 56.400 0.061 0.000 0.800 136 E CB -0.112 29.600 29.700 0.020 0.000 0.746 136 E HN 0.258 nan 8.360 nan 0.000 0.452 137 L N 0.619 121.905 121.223 0.104 0.000 2.046 137 L HA -0.143 4.141 4.340 -0.093 0.000 0.208 137 L C 2.110 179.092 176.870 0.188 0.000 1.077 137 L CA 1.480 56.408 54.840 0.147 0.000 0.747 137 L CB -0.685 41.498 42.059 0.208 0.000 0.896 137 L HN 0.078 nan 8.230 nan 0.000 0.432 138 F N 0.460 120.431 119.950 0.034 0.000 2.065 138 F HA -0.288 4.196 4.527 -0.072 0.000 0.298 138 F C 2.564 178.297 175.800 -0.112 0.000 1.112 138 F CA 1.965 59.908 58.000 -0.094 0.000 1.212 138 F CB -0.217 38.724 39.000 -0.098 0.000 0.975 138 F HN 0.010 nan 8.300 nan 0.000 0.476 139 R N 0.339 120.808 120.500 -0.051 0.000 2.081 139 R HA -0.184 4.100 4.340 -0.093 0.000 0.235 139 R C 2.383 178.551 176.300 -0.221 0.000 1.131 139 R CA 1.656 57.628 56.100 -0.213 0.000 0.960 139 R CB -0.528 29.736 30.300 -0.061 0.000 0.856 139 R HN 0.342 nan 8.270 nan 0.000 0.436 140 K N 0.890 121.225 120.400 -0.108 0.000 2.032 140 K HA -0.188 4.076 4.320 -0.093 0.000 0.209 140 K C 1.166 177.708 176.600 -0.098 0.000 1.048 140 K CA 2.057 58.296 56.287 -0.079 0.000 0.927 140 K CB 0.029 32.518 32.500 -0.019 0.000 0.712 140 K HN 0.012 nan 8.250 nan 0.000 0.441 141 D N 0.542 120.885 120.400 -0.095 0.000 2.194 141 D HA -0.050 4.534 4.640 -0.093 0.000 0.204 141 D C 1.933 178.132 176.300 -0.168 0.000 0.964 141 D CA 0.593 54.548 54.000 -0.074 0.000 0.846 141 D CB 0.062 40.888 40.800 0.043 0.000 0.962 141 D HN 0.223 nan 8.370 nan 0.000 0.490 142 I N 1.082 121.448 120.570 -0.340 0.000 2.252 142 I HA -0.203 3.911 4.170 -0.093 0.000 0.245 142 I C 2.326 178.262 176.117 -0.301 0.000 1.102 142 I CA 0.720 61.798 61.300 -0.370 0.000 1.385 142 I CB -0.614 36.990 38.000 -0.661 0.000 1.064 142 I HN -0.086 nan 8.210 nan 0.000 0.414 143 A N 0.938 123.560 122.820 -0.329 0.000 1.940 143 A HA -0.160 4.104 4.320 -0.093 0.000 0.219 143 A C 2.538 180.090 177.584 -0.053 0.000 1.176 143 A CA 1.897 53.789 52.037 -0.242 0.000 0.631 143 A CB -0.612 18.272 19.000 -0.194 0.000 0.814 143 A HN 0.446 nan 8.150 nan 0.000 0.446 144 A N -0.367 122.425 122.820 -0.046 0.000 1.969 144 A HA -0.106 4.158 4.320 -0.093 0.000 0.218 144 A C 2.094 179.704 177.584 0.043 0.000 1.169 144 A CA 1.658 53.697 52.037 0.003 0.000 0.635 144 A CB -0.330 18.668 19.000 -0.005 0.000 0.810 144 A HN 0.552 nan 8.150 nan 0.000 0.445 145 K N -1.422 119.009 120.400 0.052 0.000 2.062 145 K HA -0.087 4.177 4.320 -0.093 0.000 0.205 145 K C 1.795 178.499 176.600 0.174 0.000 1.051 145 K CA 1.441 57.783 56.287 0.091 0.000 0.941 145 K CB -0.366 32.175 32.500 0.067 0.000 0.719 145 K HN 0.664 nan 8.250 nan 0.000 0.440 146 Y N 1.492 121.776 120.300 -0.026 0.000 2.081 146 Y HA -0.338 4.190 4.550 -0.036 0.000 0.280 146 Y C 2.656 178.605 175.900 0.081 0.000 1.163 146 Y CA 1.279 59.396 58.100 0.029 0.000 1.135 146 Y CB -0.060 38.409 38.460 0.015 0.000 0.970 146 Y HN 0.044 nan 8.280 nan 0.000 0.498 147 K N 0.749 121.271 120.400 0.203 0.000 2.063 147 K HA -0.293 3.971 4.320 -0.093 0.000 0.208 147 K C 2.061 178.713 176.600 0.087 0.000 1.048 147 K CA 1.873 58.230 56.287 0.117 0.000 0.928 147 K CB -0.238 32.303 32.500 0.067 0.000 0.713 147 K HN 0.392 nan 8.250 nan 0.000 0.442 148 E N 0.614 120.862 120.200 0.080 0.000 2.070 148 E HA -0.216 4.077 4.350 -0.093 0.000 0.197 148 E C 1.744 178.384 176.600 0.067 0.000 1.004 148 E CA 1.410 57.844 56.400 0.057 0.000 0.805 148 E CB -0.093 29.636 29.700 0.048 0.000 0.744 148 E HN 0.383 nan 8.360 nan 0.000 0.451 149 L N -0.554 120.737 121.223 0.113 0.000 2.599 149 L HA 0.156 4.440 4.340 -0.093 0.000 0.230 149 L C 1.383 178.354 176.870 0.167 0.000 1.141 149 L CA 0.451 55.393 54.840 0.170 0.000 0.877 149 L CB 0.181 42.361 42.059 0.201 0.000 1.009 149 L HN 0.510 nan 8.230 nan 0.000 0.447 150 G N -0.828 108.013 108.800 0.068 0.000 2.132 150 G HA2 -0.322 3.582 3.960 -0.093 0.000 0.234 150 G HA3 -0.322 3.582 3.960 -0.093 0.000 0.234 150 G C 0.140 174.866 174.900 -0.289 0.000 0.989 150 G CA -0.102 44.924 45.100 -0.123 0.000 0.676 150 G HN 0.430 nan 8.290 nan 0.000 0.522 151 Y N -0.562 119.708 120.300 -0.050 0.000 2.660 151 Y HA 0.339 4.824 4.550 -0.109 0.000 0.254 151 Y C 2.128 178.081 175.900 0.089 0.000 1.176 151 Y CA 0.495 58.564 58.100 -0.052 0.000 1.195 151 Y CB 0.537 38.840 38.460 -0.261 0.000 1.190 151 Y HN 0.383 nan 8.280 nan 0.000 0.535 152 Q N 0.921 120.849 119.800 0.213 0.000 2.123 152 Q HA 0.197 4.481 4.340 -0.093 0.000 0.199 152 Q C 1.000 177.064 176.000 0.106 0.000 0.966 152 Q CA 1.215 57.131 55.803 0.189 0.000 0.845 152 Q CB 0.123 28.928 28.738 0.111 0.000 0.907 152 Q HN 0.596 nan 8.270 nan 0.000 0.439 153 G N 0.000 108.833 108.800 0.056 0.000 5.446 153 G HA2 0.000 3.904 3.960 -0.093 0.000 0.244 153 G HA3 0.000 3.904 3.960 -0.093 0.000 0.244 153 G CA 0.000 45.114 45.100 0.023 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925