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 2zt3_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 0.000 176.063 176.094 -0.051 0.000 1.182 1 V CA 0.000 62.300 62.300 0.000 0.000 1.235 1 V CB 0.000 31.834 31.823 0.018 0.000 1.184 2 L N 3.761 124.914 121.223 -0.117 0.000 2.417 2 L HA 0.565 4.848 4.340 -0.096 0.000 0.268 2 L C 1.067 177.852 176.870 -0.143 0.000 1.158 2 L CA 0.836 55.467 54.840 -0.349 0.000 0.819 2 L CB 1.480 42.848 42.059 -1.151 0.000 1.112 2 L HN 0.942 nan 8.230 nan 0.000 0.458 3 S N 1.104 116.725 115.700 -0.132 0.000 2.624 3 S HA 0.192 4.605 4.470 -0.096 0.000 0.263 3 S C 0.926 175.584 174.600 0.095 0.000 1.287 3 S CA -0.614 57.588 58.200 0.003 0.000 0.990 3 S CB 0.769 63.961 63.200 -0.014 0.000 0.950 3 S HN 0.595 nan 8.310 nan 0.000 0.561 4 E N 1.487 121.788 120.200 0.168 0.000 2.085 4 E HA -0.105 4.188 4.350 -0.096 0.000 0.194 4 E C 2.167 178.863 176.600 0.161 0.000 0.994 4 E CA 1.601 58.134 56.400 0.221 0.000 0.801 4 E CB -1.135 28.650 29.700 0.143 0.000 0.743 4 E HN 0.901 nan 8.360 nan 0.000 0.453 5 G N 1.169 110.016 108.800 0.078 0.000 2.418 5 G HA2 -0.283 3.620 3.960 -0.096 0.000 0.217 5 G HA3 -0.283 3.620 3.960 -0.096 0.000 0.217 5 G C 1.477 176.394 174.900 0.028 0.000 1.158 5 G CA 0.813 45.941 45.100 0.047 0.000 0.771 5 G HN 0.291 nan 8.290 nan 0.000 0.545 6 E N -0.352 119.827 120.200 -0.035 0.000 2.051 6 E HA -0.147 4.146 4.350 -0.096 0.000 0.192 6 E C 2.209 178.755 176.600 -0.090 0.000 0.991 6 E CA 0.923 57.248 56.400 -0.125 0.000 0.799 6 E CB -0.225 29.314 29.700 -0.268 0.000 0.748 6 E HN 0.721 nan 8.360 nan 0.000 0.449 7 W N 1.355 122.674 121.300 0.033 0.000 2.363 7 W HA -0.182 4.418 4.660 -0.100 0.000 0.296 7 W C 2.563 179.117 176.519 0.059 0.000 1.212 7 W CA 0.798 58.167 57.345 0.040 0.000 1.260 7 W CB -0.066 29.413 29.460 0.032 0.000 1.131 7 W HN 0.168 nan 8.180 nan 0.000 0.530 8 Q N 0.508 120.473 119.800 0.274 0.000 2.124 8 Q HA -0.208 4.074 4.340 -0.096 0.000 0.202 8 Q C 2.090 178.205 176.000 0.192 0.000 0.977 8 Q CA 1.516 57.439 55.803 0.200 0.000 0.850 8 Q CB -0.376 28.436 28.738 0.124 0.000 0.901 8 Q HN 0.373 nan 8.270 nan 0.000 0.429 9 L N -0.562 120.748 121.223 0.146 0.000 2.046 9 L HA -0.194 4.089 4.340 -0.096 0.000 0.208 9 L C 2.367 179.380 176.870 0.238 0.000 1.077 9 L CA 0.783 55.716 54.840 0.154 0.000 0.747 9 L CB -0.453 41.652 42.059 0.076 0.000 0.896 9 L HN 0.131 nan 8.230 nan 0.000 0.432 10 V N 0.177 120.226 119.914 0.224 0.000 2.261 10 V HA -0.291 3.772 4.120 -0.096 0.000 0.246 10 V C 2.281 178.564 176.094 0.316 0.000 1.047 10 V CA 1.775 64.238 62.300 0.272 0.000 1.015 10 V CB -0.350 31.617 31.823 0.240 0.000 0.642 10 V HN 0.360 nan 8.190 nan 0.000 0.446 11 L N -0.946 120.461 121.223 0.307 0.000 2.395 11 L HA -0.086 4.196 4.340 -0.096 0.000 0.218 11 L C 2.431 179.448 176.870 0.246 0.000 1.130 11 L CA 1.045 56.052 54.840 0.278 0.000 0.826 11 L CB -0.663 41.528 42.059 0.219 0.000 0.941 11 L HN 0.455 nan 8.230 nan 0.000 0.451 12 H N -0.395 118.765 119.070 0.149 0.000 2.326 12 H HA -0.153 4.345 4.556 -0.096 0.000 0.301 12 H C 2.155 177.516 175.328 0.055 0.000 1.081 12 H CA 1.897 58.000 56.048 0.092 0.000 1.334 12 H CB 0.076 29.889 29.762 0.085 0.000 1.385 12 H HN 0.027 nan 8.280 nan 0.000 0.504 13 V N 0.329 120.314 119.914 0.117 0.000 2.548 13 V HA -0.167 3.896 4.120 -0.096 0.000 0.249 13 V C 2.088 178.086 176.094 -0.159 0.000 1.055 13 V CA 1.696 63.969 62.300 -0.044 0.000 1.065 13 V CB -0.543 31.368 31.823 0.148 0.000 0.681 13 V HN 0.697 nan 8.190 nan 0.000 0.462 14 W N 0.430 121.649 121.300 -0.136 0.000 2.402 14 W HA -0.155 4.451 4.660 -0.091 0.000 0.286 14 W C 2.263 178.653 176.519 -0.216 0.000 1.221 14 W CA 1.520 58.765 57.345 -0.167 0.000 1.257 14 W CB -0.218 29.201 29.460 -0.069 0.000 1.120 14 W HN 0.412 nan 8.180 nan 0.000 0.551 15 A N 0.776 123.523 122.820 -0.122 0.000 2.019 15 A HA -0.209 4.054 4.320 -0.096 0.000 0.219 15 A C 1.939 179.313 177.584 -0.349 0.000 1.164 15 A CA 1.478 53.398 52.037 -0.196 0.000 0.644 15 A CB -0.529 18.391 19.000 -0.134 0.000 0.805 15 A HN 0.100 nan 8.150 nan 0.000 0.449 16 K N -0.310 119.800 120.400 -0.483 0.000 2.155 16 K HA 0.012 4.275 4.320 -0.096 0.000 0.203 16 K C 1.887 178.112 176.600 -0.624 0.000 1.052 16 K CA 1.085 57.036 56.287 -0.560 0.000 0.948 16 K CB -0.815 31.171 32.500 -0.855 0.000 0.728 16 K HN 0.357 nan 8.250 nan 0.000 0.448 17 V N 2.004 121.385 119.914 -0.888 0.000 2.427 17 V HA -0.175 3.887 4.120 -0.096 0.000 0.248 17 V C 1.861 177.416 176.094 -0.899 0.000 1.051 17 V CA 1.559 63.114 62.300 -1.243 0.000 1.048 17 V CB -0.434 30.351 31.823 -1.731 0.000 0.666 17 V HN 0.361 nan 8.190 nan 0.000 0.456 18 E N 0.149 119.928 120.200 -0.701 0.000 2.472 18 E HA -0.059 4.234 4.350 -0.096 0.000 0.200 18 E C 2.049 178.508 176.600 -0.236 0.000 1.046 18 E CA 0.750 56.905 56.400 -0.408 0.000 0.871 18 E CB -0.137 29.397 29.700 -0.277 0.000 0.806 18 E HN 0.616 nan 8.360 nan 0.000 0.533 19 A N 1.246 123.934 122.820 -0.219 0.000 2.167 19 A HA -0.084 4.179 4.320 -0.096 0.000 0.214 19 A C 0.861 178.416 177.584 -0.048 0.000 1.151 19 A CA 0.731 52.706 52.037 -0.103 0.000 0.735 19 A CB 0.381 19.337 19.000 -0.072 0.000 0.802 19 A HN 0.083 nan 8.150 nan 0.000 0.467 20 D N -1.364 119.012 120.400 -0.039 0.000 3.118 20 D HA 0.218 4.801 4.640 -0.096 0.000 0.259 20 D C 0.663 177.011 176.300 0.081 0.000 1.292 20 D CA -0.178 53.850 54.000 0.047 0.000 0.784 20 D CB 0.027 40.892 40.800 0.109 0.000 1.413 20 D HN -0.128 nan 8.370 nan 0.000 0.583 21 V N 1.181 121.065 119.914 -0.049 0.000 2.287 21 V HA -0.184 3.878 4.120 -0.096 0.000 0.248 21 V C 2.628 178.722 176.094 0.000 0.000 1.053 21 V CA 2.290 64.540 62.300 -0.084 0.000 1.027 21 V CB -0.711 31.061 31.823 -0.085 0.000 0.646 21 V HN 0.533 nan 8.190 nan 0.000 0.447 22 A N 0.502 123.324 122.820 0.005 0.000 1.930 22 A HA -0.054 4.209 4.320 -0.096 0.000 0.217 22 A C 2.413 179.993 177.584 -0.006 0.000 1.175 22 A CA 1.869 53.906 52.037 0.001 0.000 0.627 22 A CB -1.171 17.828 19.000 -0.001 0.000 0.815 22 A HN 0.530 nan 8.150 nan 0.000 0.443 23 G N -1.188 107.611 108.800 -0.001 0.000 2.402 23 G HA2 -0.207 3.696 3.960 -0.096 0.000 0.216 23 G HA3 -0.207 3.696 3.960 -0.096 0.000 0.216 23 G C 1.361 176.202 174.900 -0.098 0.000 1.162 23 G CA 1.253 46.315 45.100 -0.062 0.000 0.777 23 G HN 0.680 nan 8.290 nan 0.000 0.539 24 H N 0.174 119.179 119.070 -0.108 0.000 2.353 24 H HA 0.010 4.509 4.556 -0.096 0.000 0.300 24 H C 2.828 178.093 175.328 -0.105 0.000 1.090 24 H CA 1.484 57.461 56.048 -0.118 0.000 1.327 24 H CB -0.314 29.350 29.762 -0.163 0.000 1.383 24 H HN 0.359 nan 8.280 nan 0.000 0.508 25 G N -0.062 108.757 108.800 0.031 0.000 2.402 25 G HA2 -0.252 3.651 3.960 -0.096 0.000 0.216 25 G HA3 -0.252 3.651 3.960 -0.096 0.000 0.216 25 G C 1.486 176.333 174.900 -0.087 0.000 1.162 25 G CA 0.583 45.667 45.100 -0.027 0.000 0.777 25 G HN 0.393 nan 8.290 nan 0.000 0.539 26 Q N 0.079 119.825 119.800 -0.090 0.000 2.050 26 Q HA -0.109 4.173 4.340 -0.096 0.000 0.202 26 Q C 2.244 178.157 176.000 -0.145 0.000 0.980 26 Q CA 1.482 57.209 55.803 -0.128 0.000 0.840 26 Q CB -0.076 28.603 28.738 -0.099 0.000 0.898 26 Q HN 0.330 nan 8.270 nan 0.000 0.424 27 D N 0.387 120.714 120.400 -0.122 0.000 2.117 27 D HA -0.119 4.464 4.640 -0.096 0.000 0.197 27 D C 1.819 178.047 176.300 -0.120 0.000 0.987 27 D CA 0.969 54.897 54.000 -0.119 0.000 0.829 27 D CB -0.116 40.610 40.800 -0.124 0.000 0.961 27 D HN 0.240 nan 8.370 nan 0.000 0.460 28 I N 0.361 120.869 120.570 -0.104 0.000 2.202 28 I HA -0.206 3.907 4.170 -0.096 0.000 0.242 28 I C 2.347 178.335 176.117 -0.215 0.000 1.091 28 I CA 0.663 61.905 61.300 -0.096 0.000 1.368 28 I CB -0.073 37.906 38.000 -0.035 0.000 1.058 28 I HN -0.037 nan 8.210 nan 0.000 0.410 29 L N 0.207 121.235 121.223 -0.325 0.000 2.093 29 L HA -0.183 4.099 4.340 -0.096 0.000 0.208 29 L C 2.485 178.841 176.870 -0.857 0.000 1.085 29 L CA 1.289 55.714 54.840 -0.692 0.000 0.755 29 L CB -0.394 41.220 42.059 -0.742 0.000 0.904 29 L HN 0.212 nan 8.230 nan 0.000 0.435 30 I N -0.372 119.937 120.570 -0.435 0.000 2.179 30 I HA -0.297 3.816 4.170 -0.096 0.000 0.242 30 I C 2.809 178.818 176.117 -0.179 0.000 1.088 30 I CA 0.990 62.148 61.300 -0.236 0.000 1.357 30 I CB -0.268 37.652 38.000 -0.133 0.000 1.051 30 I HN 0.223 nan 8.210 nan 0.000 0.409 31 R N 1.414 121.807 120.500 -0.178 0.000 2.081 31 R HA -0.195 4.087 4.340 -0.096 0.000 0.235 31 R C 2.110 178.342 176.300 -0.114 0.000 1.131 31 R CA 1.613 57.627 56.100 -0.144 0.000 0.960 31 R CB -0.927 29.291 30.300 -0.135 0.000 0.856 31 R HN 0.269 nan 8.270 nan 0.000 0.436 32 L N -0.338 120.797 121.223 -0.146 0.000 2.012 32 L HA -0.089 4.194 4.340 -0.096 0.000 0.210 32 L C 1.838 178.761 176.870 0.088 0.000 1.073 32 L CA 1.841 56.662 54.840 -0.033 0.000 0.748 32 L CB -0.692 41.282 42.059 -0.142 0.000 0.891 32 L HN 0.138 nan 8.230 nan 0.000 0.431 33 F N 0.127 120.065 119.950 -0.020 0.000 2.234 33 F HA -0.088 4.380 4.527 -0.098 0.000 0.299 33 F C 2.389 178.146 175.800 -0.071 0.000 1.087 33 F CA 1.010 58.989 58.000 -0.034 0.000 1.340 33 F CB -0.981 37.974 39.000 -0.076 0.000 1.031 33 F HN 0.136 nan 8.300 nan 0.000 0.500 34 K N -0.340 120.112 120.400 0.086 0.000 2.062 34 K HA -0.051 4.211 4.320 -0.096 0.000 0.205 34 K C 2.176 178.699 176.600 -0.127 0.000 1.051 34 K CA 1.438 57.709 56.287 -0.027 0.000 0.941 34 K CB -0.339 32.127 32.500 -0.056 0.000 0.719 34 K HN 0.054 nan 8.250 nan 0.000 0.440 35 S N -0.029 115.550 115.700 -0.202 0.000 2.406 35 S HA -0.051 4.362 4.470 -0.096 0.000 0.228 35 S C 0.386 174.496 174.600 -0.816 0.000 1.020 35 S CA 0.758 58.666 58.200 -0.486 0.000 0.965 35 S CB -0.035 62.859 63.200 -0.511 0.000 0.798 35 S HN 0.316 nan 8.310 nan 0.000 0.488 36 H N -0.523 118.428 119.070 -0.198 0.000 2.651 36 H HA 0.236 4.740 4.556 -0.087 0.000 0.252 36 H C -2.502 172.763 175.328 -0.106 0.000 1.365 36 H CA -1.542 54.338 56.048 -0.280 0.000 1.539 36 H CB 1.018 30.443 29.762 -0.562 0.000 1.621 36 H HN 0.117 nan 8.280 nan 0.000 0.526 37 P HA -0.179 nan 4.420 nan 0.000 0.221 37 P C 1.745 179.068 177.300 0.038 0.000 1.145 37 P CA 1.010 64.123 63.100 0.021 0.000 0.795 37 P CB 0.423 32.117 31.700 -0.011 0.000 0.775 38 E N -0.105 120.114 120.200 0.031 0.000 2.265 38 E HA -0.174 4.119 4.350 -0.096 0.000 0.196 38 E C 1.437 178.078 176.600 0.067 0.000 0.996 38 E CA 1.983 58.422 56.400 0.064 0.000 0.832 38 E CB -1.619 28.137 29.700 0.094 0.000 0.756 38 E HN 0.327 nan 8.360 nan 0.000 0.491 39 T N -0.334 114.235 114.554 0.026 0.000 2.857 39 T HA -0.096 4.197 4.350 -0.096 0.000 0.266 39 T C 1.993 176.935 174.700 0.403 0.000 1.048 39 T CA 0.921 63.145 62.100 0.206 0.000 1.139 39 T CB -0.389 68.658 68.868 0.298 0.000 0.874 39 T HN 0.136 nan 8.240 nan 0.000 0.455 40 L N 1.744 123.070 121.223 0.171 0.000 2.131 40 L HA 0.119 4.402 4.340 -0.096 0.000 0.210 40 L C 2.447 179.349 176.870 0.052 0.000 1.092 40 L CA 1.908 56.621 54.840 -0.212 0.000 0.759 40 L CB -0.994 40.762 42.059 -0.505 0.000 0.903 40 L HN 0.291 nan 8.230 nan 0.000 0.435 41 E N -0.502 119.754 120.200 0.092 0.000 2.265 41 E HA -0.184 4.109 4.350 -0.096 0.000 0.196 41 E C 1.786 178.460 176.600 0.123 0.000 0.996 41 E CA 0.873 57.331 56.400 0.097 0.000 0.832 41 E CB -0.039 29.719 29.700 0.097 0.000 0.756 41 E HN 0.290 nan 8.360 nan 0.000 0.491 42 K N -0.307 120.194 120.400 0.169 0.000 2.439 42 K HA -0.031 4.232 4.320 -0.096 0.000 0.197 42 K C -0.338 176.183 176.600 -0.132 0.000 1.041 42 K CA 0.349 56.654 56.287 0.030 0.000 0.970 42 K CB -0.021 32.486 32.500 0.011 0.000 0.773 42 K HN 0.151 nan 8.250 nan 0.000 0.479 43 F N 1.388 121.356 119.950 0.031 0.000 2.293 43 F HA 0.140 4.610 4.527 -0.095 0.000 0.370 43 F C 1.004 176.748 175.800 -0.094 0.000 1.090 43 F CA -0.742 57.239 58.000 -0.031 0.000 1.133 43 F CB 1.142 40.196 39.000 0.089 0.000 1.360 43 F HN -0.164 nan 8.300 nan 0.000 0.489 44 D N 1.131 121.546 120.400 0.026 0.000 2.190 44 D HA -0.185 4.398 4.640 -0.096 0.000 0.200 44 D C 2.286 178.557 176.300 -0.048 0.000 0.992 44 D CA 1.170 55.167 54.000 -0.006 0.000 0.854 44 D CB -0.009 40.772 40.800 -0.031 0.000 0.936 44 D HN 0.461 nan 8.370 nan 0.000 0.462 45 R N -0.942 119.445 120.500 -0.188 0.000 2.152 45 R HA -0.102 4.181 4.340 -0.096 0.000 0.232 45 R C 0.938 176.951 176.300 -0.478 0.000 1.117 45 R CA 1.060 56.878 56.100 -0.470 0.000 0.981 45 R CB 0.039 29.811 30.300 -0.881 0.000 0.870 45 R HN 0.150 nan 8.270 nan 0.000 0.451 46 F N -0.625 119.372 119.950 0.078 0.000 2.817 46 F HA 0.181 4.649 4.527 -0.098 0.000 0.333 46 F C 1.314 176.955 175.800 -0.265 0.000 1.085 46 F CA -0.313 57.604 58.000 -0.138 0.000 1.170 46 F CB 0.262 39.080 39.000 -0.304 0.000 1.066 46 F HN -0.072 nan 8.300 nan 0.000 0.564 47 K N 1.081 121.502 120.400 0.035 0.000 2.515 47 K HA -0.142 4.120 4.320 -0.096 0.000 0.196 47 K C 1.521 178.109 176.600 -0.021 0.000 1.038 47 K CA 1.505 57.774 56.287 -0.029 0.000 0.967 47 K CB -0.800 31.711 32.500 0.019 0.000 0.780 47 K HN 0.433 nan 8.250 nan 0.000 0.483 48 H N 0.933 120.006 119.070 0.007 0.000 2.546 48 H HA 0.077 4.576 4.556 -0.095 0.000 0.277 48 H C 0.278 175.612 175.328 0.009 0.000 1.004 48 H CA -0.027 56.025 56.048 0.008 0.000 1.231 48 H CB -0.418 29.352 29.762 0.013 0.000 1.382 48 H HN 0.132 nan 8.280 nan 0.000 0.580 49 L N 2.093 123.020 121.223 -0.493 0.000 2.361 49 L HA 0.107 4.389 4.340 -0.096 0.000 0.278 49 L C 0.820 177.601 176.870 -0.150 0.000 1.113 49 L CA -0.185 54.465 54.840 -0.316 0.000 0.849 49 L CB 0.919 42.773 42.059 -0.342 0.000 1.155 49 L HN 0.008 nan 8.230 nan 0.000 0.452 50 K N 0.953 121.307 120.400 -0.077 0.000 2.412 50 K HA 0.184 4.447 4.320 -0.096 0.000 0.202 50 K C 0.467 177.046 176.600 -0.035 0.000 1.102 50 K CA 0.239 56.498 56.287 -0.046 0.000 1.027 50 K CB 0.964 33.453 32.500 -0.018 0.000 0.931 50 K HN 0.744 nan 8.250 nan 0.000 0.557 51 T N -2.976 111.558 114.554 -0.034 0.000 2.906 51 T HA 0.308 4.601 4.350 -0.096 0.000 0.295 51 T C 0.963 175.647 174.700 -0.026 0.000 1.075 51 T CA -0.734 61.351 62.100 -0.025 0.000 1.005 51 T CB 2.654 71.512 68.868 -0.017 0.000 1.136 51 T HN 0.008 nan 8.240 nan 0.000 0.498 52 E N 0.720 120.907 120.200 -0.023 0.000 2.110 52 E HA -0.095 4.198 4.350 -0.096 0.000 0.193 52 E C 2.225 178.809 176.600 -0.026 0.000 0.988 52 E CA 1.350 57.735 56.400 -0.024 0.000 0.804 52 E CB -0.509 29.173 29.700 -0.029 0.000 0.745 52 E HN 0.781 nan 8.360 nan 0.000 0.458 53 A N 0.970 123.777 122.820 -0.022 0.000 1.933 53 A HA -0.230 4.032 4.320 -0.096 0.000 0.218 53 A C 1.914 179.490 177.584 -0.014 0.000 1.175 53 A CA 1.695 53.721 52.037 -0.018 0.000 0.628 53 A CB -0.494 18.499 19.000 -0.013 0.000 0.814 53 A HN 0.344 nan 8.150 nan 0.000 0.444 54 E N -0.683 119.509 120.200 -0.013 0.000 2.106 54 E HA -0.162 4.130 4.350 -0.096 0.000 0.192 54 E C 2.080 178.668 176.600 -0.019 0.000 0.984 54 E CA 1.370 57.766 56.400 -0.006 0.000 0.806 54 E CB -0.264 29.431 29.700 -0.009 0.000 0.750 54 E HN 0.673 nan 8.360 nan 0.000 0.458 55 M N 0.565 120.143 119.600 -0.037 0.000 2.086 55 M HA -0.186 4.237 4.480 -0.096 0.000 0.261 55 M C 2.135 178.404 176.300 -0.050 0.000 1.067 55 M CA 1.521 56.791 55.300 -0.050 0.000 1.116 55 M CB -0.183 32.401 32.600 -0.028 0.000 1.348 55 M HN -0.075 nan 8.290 nan 0.000 0.407 56 K N 0.160 120.535 120.400 -0.041 0.000 2.209 56 K HA -0.061 4.201 4.320 -0.096 0.000 0.204 56 K C 1.837 178.422 176.600 -0.025 0.000 1.048 56 K CA 1.282 57.544 56.287 -0.041 0.000 0.940 56 K CB -0.153 32.324 32.500 -0.039 0.000 0.729 56 K HN 0.306 nan 8.250 nan 0.000 0.451 57 A N 0.762 123.576 122.820 -0.010 0.000 2.208 57 A HA 0.009 4.272 4.320 -0.096 0.000 0.209 57 A C 1.007 178.606 177.584 0.025 0.000 1.161 57 A CA 0.093 52.135 52.037 0.007 0.000 0.782 57 A CB 0.143 19.152 19.000 0.015 0.000 0.816 57 A HN 0.126 nan 8.150 nan 0.000 0.477 58 S N 0.084 115.799 115.700 0.024 0.000 2.422 58 S HA 0.211 4.624 4.470 -0.096 0.000 0.283 58 S C 0.936 175.571 174.600 0.058 0.000 1.163 58 S CA -0.161 58.078 58.200 0.065 0.000 1.054 58 S CB 0.744 63.988 63.200 0.073 0.000 0.967 58 S HN 0.448 nan 8.310 nan 0.000 0.499 59 E N 3.926 124.173 120.200 0.077 0.000 2.150 59 E HA -0.109 4.184 4.350 -0.096 0.000 0.193 59 E C 1.292 177.959 176.600 0.112 0.000 0.985 59 E CA 1.587 58.031 56.400 0.073 0.000 0.814 59 E CB -0.142 29.596 29.700 0.064 0.000 0.752 59 E HN 0.824 nan 8.360 nan 0.000 0.466 60 D N -0.917 119.587 120.400 0.173 0.000 2.144 60 D HA -0.146 4.437 4.640 -0.096 0.000 0.199 60 D C 1.774 178.282 176.300 0.347 0.000 0.984 60 D CA 0.749 54.912 54.000 0.272 0.000 0.834 60 D CB -0.095 40.900 40.800 0.325 0.000 0.955 60 D HN 0.245 nan 8.370 nan 0.000 0.465 61 L N 0.843 122.165 121.223 0.165 0.000 2.056 61 L HA -0.065 4.218 4.340 -0.096 0.000 0.207 61 L C 2.089 178.906 176.870 -0.087 0.000 1.078 61 L CA 1.770 56.450 54.840 -0.266 0.000 0.749 61 L CB -0.588 41.187 42.059 -0.475 0.000 0.901 61 L HN -0.084 nan 8.230 nan 0.000 0.433 62 K N -0.704 119.685 120.400 -0.018 0.000 2.057 62 K HA -0.199 4.064 4.320 -0.096 0.000 0.207 62 K C 2.195 178.821 176.600 0.043 0.000 1.049 62 K CA 1.349 57.632 56.287 -0.006 0.000 0.931 62 K CB -0.040 32.461 32.500 0.002 0.000 0.714 62 K HN 0.245 nan 8.250 nan 0.000 0.440 63 K N -0.424 120.036 120.400 0.101 0.000 2.032 63 K HA -0.213 4.050 4.320 -0.096 0.000 0.209 63 K C 2.201 178.903 176.600 0.170 0.000 1.048 63 K CA 1.790 58.155 56.287 0.130 0.000 0.927 63 K CB -0.326 32.271 32.500 0.162 0.000 0.712 63 K HN 0.315 nan 8.250 nan 0.000 0.441 64 H N -0.052 119.107 119.070 0.149 0.000 2.423 64 H HA -0.040 4.458 4.556 -0.097 0.000 0.297 64 H C 1.916 177.305 175.328 0.102 0.000 1.075 64 H CA 1.702 57.861 56.048 0.185 0.000 1.342 64 H CB -0.410 29.569 29.762 0.362 0.000 1.395 64 H HN 0.304 nan 8.280 nan 0.000 0.530 65 G N -0.335 108.461 108.800 -0.007 0.000 2.442 65 G HA2 -0.240 3.663 3.960 -0.096 0.000 0.219 65 G HA3 -0.240 3.663 3.960 -0.096 0.000 0.219 65 G C 1.823 176.693 174.900 -0.051 0.000 1.141 65 G CA 1.197 46.256 45.100 -0.067 0.000 0.763 65 G HN 0.373 nan 8.290 nan 0.000 0.554 66 V N 0.884 120.786 119.914 -0.019 0.000 2.295 66 V HA -0.186 3.877 4.120 -0.096 0.000 0.246 66 V C 3.145 179.233 176.094 -0.010 0.000 1.049 66 V CA 2.342 64.641 62.300 -0.002 0.000 1.024 66 V CB -0.991 30.842 31.823 0.018 0.000 0.648 66 V HN 0.388 nan 8.190 nan 0.000 0.447 67 T N 0.146 114.676 114.554 -0.040 0.000 2.665 67 T HA -0.201 4.092 4.350 -0.096 0.000 0.268 67 T C 1.941 176.600 174.700 -0.067 0.000 1.035 67 T CA 1.850 63.921 62.100 -0.048 0.000 1.151 67 T CB -0.308 68.519 68.868 -0.068 0.000 0.862 67 T HN 0.281 nan 8.240 nan 0.000 0.438 68 V N 1.375 121.196 119.914 -0.155 0.000 2.295 68 V HA -0.100 3.963 4.120 -0.096 0.000 0.246 68 V C 2.478 178.577 176.094 0.009 0.000 1.049 68 V CA 1.508 63.766 62.300 -0.069 0.000 1.024 68 V CB -0.620 31.159 31.823 -0.072 0.000 0.648 68 V HN 0.448 nan 8.190 nan 0.000 0.447 69 L N -0.541 120.709 121.223 0.046 0.000 2.217 69 L HA -0.112 4.171 4.340 -0.096 0.000 0.211 69 L C 2.563 179.557 176.870 0.207 0.000 1.107 69 L CA 1.481 56.425 54.840 0.172 0.000 0.783 69 L CB -0.907 41.247 42.059 0.159 0.000 0.919 69 L HN 0.364 nan 8.230 nan 0.000 0.442 70 T N 0.120 114.739 114.554 0.108 0.000 2.777 70 T HA -0.131 4.162 4.350 -0.096 0.000 0.266 70 T C 2.059 176.796 174.700 0.063 0.000 1.040 70 T CA 1.316 63.475 62.100 0.100 0.000 1.141 70 T CB -0.122 68.784 68.868 0.063 0.000 0.868 70 T HN 0.434 nan 8.240 nan 0.000 0.444 71 A N 1.231 124.073 122.820 0.037 0.000 1.902 71 A HA 0.008 4.270 4.320 -0.096 0.000 0.217 71 A C 2.225 179.777 177.584 -0.052 0.000 1.181 71 A CA 1.181 53.226 52.037 0.013 0.000 0.623 71 A CB -0.765 18.256 19.000 0.035 0.000 0.818 71 A HN 0.398 nan 8.150 nan 0.000 0.443 72 L N 0.137 121.299 121.223 -0.103 0.000 2.056 72 L HA 0.009 4.292 4.340 -0.096 0.000 0.207 72 L C 2.387 179.005 176.870 -0.419 0.000 1.078 72 L CA 2.255 56.917 54.840 -0.296 0.000 0.749 72 L CB -1.087 40.770 42.059 -0.336 0.000 0.901 72 L HN 0.297 nan 8.230 nan 0.000 0.433 73 G N -1.089 107.542 108.800 -0.281 0.000 2.422 73 G HA2 -0.253 3.649 3.960 -0.096 0.000 0.218 73 G HA3 -0.253 3.649 3.960 -0.096 0.000 0.218 73 G C 1.598 176.365 174.900 -0.221 0.000 1.146 73 G CA 0.779 45.649 45.100 -0.384 0.000 0.769 73 G HN 0.625 nan 8.290 nan 0.000 0.547 74 A N 0.558 123.324 122.820 -0.090 0.000 1.933 74 A HA 0.082 4.345 4.320 -0.096 0.000 0.218 74 A C 2.385 179.925 177.584 -0.073 0.000 1.175 74 A CA 1.182 53.187 52.037 -0.053 0.000 0.628 74 A CB -0.301 18.694 19.000 -0.009 0.000 0.814 74 A HN 0.382 nan 8.150 nan 0.000 0.444 75 I N -0.394 120.120 120.570 -0.094 0.000 2.202 75 I HA -0.243 3.870 4.170 -0.096 0.000 0.242 75 I C 2.338 178.415 176.117 -0.066 0.000 1.091 75 I CA 1.080 62.357 61.300 -0.037 0.000 1.368 75 I CB -0.286 37.683 38.000 -0.053 0.000 1.058 75 I HN 0.284 nan 8.210 nan 0.000 0.410 76 L N 0.374 121.471 121.223 -0.210 0.000 2.079 76 L HA -0.226 4.057 4.340 -0.096 0.000 0.210 76 L C 2.278 179.021 176.870 -0.211 0.000 1.081 76 L CA 1.499 56.233 54.840 -0.176 0.000 0.752 76 L CB -0.568 41.251 42.059 -0.399 0.000 0.896 76 L HN 0.175 nan 8.230 nan 0.000 0.433 77 K N -0.310 119.972 120.400 -0.197 0.000 2.504 77 K HA -0.075 4.188 4.320 -0.096 0.000 0.195 77 K C 1.638 178.119 176.600 -0.199 0.000 1.036 77 K CA 0.421 56.610 56.287 -0.163 0.000 0.984 77 K CB 0.131 32.579 32.500 -0.087 0.000 0.788 77 K HN 0.101 nan 8.250 nan 0.000 0.488 78 K N 0.837 121.122 120.400 -0.191 0.000 2.459 78 K HA 0.018 4.281 4.320 -0.096 0.000 0.193 78 K C -0.024 176.369 176.600 -0.345 0.000 1.030 78 K CA 0.334 56.517 56.287 -0.173 0.000 1.026 78 K CB 0.146 32.618 32.500 -0.047 0.000 0.809 78 K HN 0.067 nan 8.250 nan 0.000 0.504 79 K N 0.014 119.951 120.400 -0.771 0.000 3.148 79 K HA -0.256 4.006 4.320 -0.096 0.000 0.267 79 K C 0.677 176.717 176.600 -0.933 0.000 0.996 79 K CA 0.293 55.548 56.287 -1.721 0.000 0.737 79 K CB -1.886 29.733 32.500 -1.468 0.000 1.308 79 K HN 0.503 nan 8.250 nan 0.000 0.470 80 G N -0.487 108.005 108.800 -0.512 0.000 2.258 80 G HA2 -0.312 3.591 3.960 -0.096 0.000 0.233 80 G HA3 -0.312 3.591 3.960 -0.096 0.000 0.233 80 G C -0.079 174.292 174.900 -0.881 0.000 1.006 80 G CA 0.340 45.132 45.100 -0.513 0.000 0.620 80 G HN 0.575 nan 8.290 nan 0.000 0.511 81 H N 1.196 120.020 119.070 -0.411 0.000 2.553 81 H HA 0.452 4.953 4.556 -0.092 0.000 0.222 81 H C 1.272 176.508 175.328 -0.153 0.000 1.779 81 H CA 0.378 56.268 56.048 -0.263 0.000 1.241 81 H CB -0.471 29.186 29.762 -0.174 0.000 1.647 81 H HN 0.773 nan 8.280 nan 0.000 0.523 82 H N -0.956 118.125 119.070 0.019 0.000 2.512 82 H HA 0.122 4.620 4.556 -0.097 0.000 0.276 82 H C 1.228 176.570 175.328 0.023 0.000 1.126 82 H CA -0.040 56.019 56.048 0.019 0.000 1.060 82 H CB 0.635 30.411 29.762 0.023 0.000 1.646 82 H HN 0.339 nan 8.280 nan 0.000 0.571 83 E N 2.705 123.038 120.200 0.223 0.000 2.070 83 E HA -0.198 4.095 4.350 -0.096 0.000 0.197 83 E C 2.321 178.981 176.600 0.099 0.000 1.004 83 E CA 2.066 58.559 56.400 0.156 0.000 0.805 83 E CB -0.247 29.507 29.700 0.090 0.000 0.744 83 E HN 0.533 nan 8.360 nan 0.000 0.451 84 A N 0.066 122.935 122.820 0.082 0.000 1.969 84 A HA -0.147 4.116 4.320 -0.096 0.000 0.218 84 A C 2.014 179.632 177.584 0.055 0.000 1.169 84 A CA 1.713 53.784 52.037 0.056 0.000 0.635 84 A CB -0.528 18.499 19.000 0.045 0.000 0.810 84 A HN 0.272 nan 8.150 nan 0.000 0.445 85 E N -0.504 119.738 120.200 0.070 0.000 2.107 85 E HA -0.044 4.249 4.350 -0.096 0.000 0.191 85 E C 1.641 178.264 176.600 0.040 0.000 0.982 85 E CA 0.576 57.010 56.400 0.057 0.000 0.809 85 E CB -0.189 29.549 29.700 0.064 0.000 0.756 85 E HN 0.408 nan 8.360 nan 0.000 0.459 86 L N 0.711 121.947 121.223 0.022 0.000 2.240 86 L HA 0.013 4.296 4.340 -0.096 0.000 0.211 86 L C 1.882 178.748 176.870 -0.007 0.000 1.106 86 L CA 1.301 56.123 54.840 -0.031 0.000 0.793 86 L CB -0.553 41.441 42.059 -0.108 0.000 0.927 86 L HN 0.018 nan 8.230 nan 0.000 0.446 87 K N 0.058 120.468 120.400 0.017 0.000 2.001 87 K HA -0.182 4.081 4.320 -0.096 0.000 0.214 87 K C -0.455 176.156 176.600 0.018 0.000 1.050 87 K CA 2.094 58.391 56.287 0.017 0.000 0.934 87 K CB -0.929 31.584 32.500 0.021 0.000 0.718 87 K HN 0.270 nan 8.250 nan 0.000 0.443 88 P HA -0.147 nan 4.420 nan 0.000 0.219 88 P C 1.456 178.798 177.300 0.070 0.000 1.150 88 P CA 0.994 64.118 63.100 0.039 0.000 0.814 88 P CB 0.049 31.778 31.700 0.049 0.000 0.787 89 L N 0.240 121.513 121.223 0.082 0.000 2.056 89 L HA -0.006 4.276 4.340 -0.096 0.000 0.207 89 L C 2.535 179.487 176.870 0.138 0.000 1.078 89 L CA 1.933 56.851 54.840 0.130 0.000 0.749 89 L CB -1.460 40.627 42.059 0.046 0.000 0.901 89 L HN -0.111 nan 8.230 nan 0.000 0.433 90 A N -1.151 121.704 122.820 0.059 0.000 1.902 90 A HA -0.251 4.012 4.320 -0.096 0.000 0.217 90 A C 2.175 179.765 177.584 0.010 0.000 1.181 90 A CA 1.797 53.903 52.037 0.115 0.000 0.623 90 A CB -0.564 18.486 19.000 0.084 0.000 0.818 90 A HN 0.642 nan 8.150 nan 0.000 0.443 91 Q N 0.105 119.883 119.800 -0.037 0.000 2.050 91 Q HA -0.166 4.116 4.340 -0.096 0.000 0.202 91 Q C 2.533 178.416 176.000 -0.194 0.000 0.980 91 Q CA 2.099 57.822 55.803 -0.134 0.000 0.840 91 Q CB -0.322 28.367 28.738 -0.081 0.000 0.898 91 Q HN 0.861 nan 8.270 nan 0.000 0.424 92 S N -0.077 115.568 115.700 -0.091 0.000 2.368 92 S HA -0.186 4.227 4.470 -0.096 0.000 0.224 92 S C 1.603 175.971 174.600 -0.386 0.000 1.029 92 S CA 1.300 59.344 58.200 -0.261 0.000 0.988 92 S CB -0.454 62.648 63.200 -0.164 0.000 0.838 92 S HN 0.398 nan 8.310 nan 0.000 0.462 93 H N 1.911 120.907 119.070 -0.122 0.000 2.395 93 H HA 0.373 4.871 4.556 -0.096 0.000 0.299 93 H C 2.489 177.672 175.328 -0.241 0.000 1.070 93 H CA 1.241 57.296 56.048 0.011 0.000 1.356 93 H CB -0.612 29.280 29.762 0.218 0.000 1.401 93 H HN 0.576 nan 8.280 nan 0.000 0.524 94 A N -0.100 122.400 122.820 -0.532 0.000 1.872 94 A HA -0.146 4.117 4.320 -0.096 0.000 0.214 94 A C 2.429 179.336 177.584 -1.128 0.000 1.187 94 A CA 2.151 53.458 52.037 -1.216 0.000 0.614 94 A CB -0.789 17.162 19.000 -1.748 0.000 0.826 94 A HN 0.559 nan 8.150 nan 0.000 0.442 95 T N -3.616 110.425 114.554 -0.854 0.000 3.040 95 T HA 0.150 4.442 4.350 -0.096 0.000 0.252 95 T C 1.736 176.237 174.700 -0.332 0.000 1.064 95 T CA 1.214 62.937 62.100 -0.629 0.000 1.110 95 T CB 0.099 68.715 68.868 -0.421 0.000 0.921 95 T HN 0.423 nan 8.240 nan 0.000 0.480 96 K N -0.380 119.779 120.400 -0.402 0.000 2.225 96 K HA 0.085 4.347 4.320 -0.096 0.000 0.204 96 K C 2.168 178.587 176.600 -0.302 0.000 1.047 96 K CA 0.207 56.273 56.287 -0.369 0.000 0.970 96 K CB 0.137 32.315 32.500 -0.537 0.000 0.939 96 K HN 0.286 nan 8.250 nan 0.000 0.472 97 H N 1.646 120.574 119.070 -0.236 0.000 2.512 97 H HA 0.117 4.614 4.556 -0.099 0.000 0.279 97 H C -0.092 175.126 175.328 -0.182 0.000 0.999 97 H CA 0.684 56.580 56.048 -0.253 0.000 1.283 97 H CB 0.319 29.835 29.762 -0.410 0.000 1.421 97 H HN 0.121 nan 8.280 nan 0.000 0.554 98 K N 0.410 120.758 120.400 -0.087 0.000 3.239 98 K HA -0.130 4.133 4.320 -0.096 0.000 0.270 98 K C -0.686 175.894 176.600 -0.032 0.000 1.049 98 K CA 0.255 56.505 56.287 -0.061 0.000 0.769 98 K CB -2.146 30.343 32.500 -0.019 0.000 1.305 98 K HN 0.243 nan 8.250 nan 0.000 0.469 99 I N 1.451 122.033 120.570 0.020 0.000 2.307 99 I HA 0.222 4.335 4.170 -0.096 0.000 0.289 99 I C -1.811 174.329 176.117 0.039 0.000 1.021 99 I CA -2.776 58.550 61.300 0.044 0.000 1.224 99 I CB 0.611 38.759 38.000 0.247 0.000 1.376 99 I HN -0.102 nan 8.210 nan 0.000 0.470 100 P HA 0.139 nan 4.420 nan 0.000 0.267 100 P C 1.387 178.592 177.300 -0.159 0.000 1.200 100 P CA -0.318 62.663 63.100 -0.198 0.000 0.772 100 P CB 1.030 32.441 31.700 -0.482 0.000 0.855 101 I N 1.611 122.074 120.570 -0.177 0.000 2.248 101 I HA -0.253 3.859 4.170 -0.096 0.000 0.248 101 I C 2.034 178.020 176.117 -0.219 0.000 1.107 101 I CA 1.856 62.988 61.300 -0.281 0.000 1.373 101 I CB -1.174 36.636 38.000 -0.317 0.000 1.055 101 I HN 0.465 nan 8.210 nan 0.000 0.418 102 K N 0.866 121.130 120.400 -0.227 0.000 2.113 102 K HA -0.193 4.070 4.320 -0.096 0.000 0.208 102 K C 2.130 178.385 176.600 -0.575 0.000 1.047 102 K CA 1.625 57.694 56.287 -0.363 0.000 0.928 102 K CB -0.550 31.773 32.500 -0.295 0.000 0.716 102 K HN 0.426 nan 8.250 nan 0.000 0.446 103 Y N -0.221 119.793 120.300 -0.477 0.000 2.439 103 Y HA -0.074 4.421 4.550 -0.093 0.000 0.292 103 Y C 1.714 177.548 175.900 -0.110 0.000 1.130 103 Y CA 0.074 57.988 58.100 -0.310 0.000 1.254 103 Y CB 0.105 38.595 38.460 0.050 0.000 1.000 103 Y HN -0.027 nan 8.280 nan 0.000 0.554 104 L N 0.026 121.278 121.223 0.049 0.000 2.141 104 L HA -0.188 4.094 4.340 -0.096 0.000 0.209 104 L C 2.415 179.317 176.870 0.053 0.000 1.094 104 L CA 1.211 56.104 54.840 0.089 0.000 0.763 104 L CB -0.404 41.673 42.059 0.032 0.000 0.908 104 L HN 0.294 nan 8.230 nan 0.000 0.437 105 E N 0.765 120.918 120.200 -0.079 0.000 2.072 105 E HA -0.207 4.086 4.350 -0.096 0.000 0.191 105 E C 2.251 178.897 176.600 0.078 0.000 0.985 105 E CA 1.242 57.620 56.400 -0.037 0.000 0.801 105 E CB -0.118 29.511 29.700 -0.119 0.000 0.750 105 E HN 0.473 nan 8.360 nan 0.000 0.452 106 F N 0.586 120.511 119.950 -0.042 0.000 2.134 106 F HA -0.162 4.326 4.527 -0.065 0.000 0.299 106 F C 2.555 178.348 175.800 -0.011 0.000 1.097 106 F CA 0.338 58.240 58.000 -0.164 0.000 1.264 106 F CB -0.106 38.602 39.000 -0.487 0.000 1.001 106 F HN 0.114 nan 8.300 nan 0.000 0.479 107 I N -0.509 120.200 120.570 0.232 0.000 2.394 107 I HA -0.255 3.857 4.170 -0.096 0.000 0.251 107 I C 2.243 178.441 176.117 0.135 0.000 1.136 107 I CA 0.933 62.335 61.300 0.170 0.000 1.425 107 I CB -0.113 37.990 38.000 0.172 0.000 1.079 107 I HN 0.026 nan 8.210 nan 0.000 0.425 108 S N 0.692 116.473 115.700 0.136 0.000 2.368 108 S HA -0.169 4.243 4.470 -0.096 0.000 0.225 108 S C 1.790 176.476 174.600 0.144 0.000 1.030 108 S CA 1.144 59.415 58.200 0.118 0.000 0.999 108 S CB -0.230 63.039 63.200 0.115 0.000 0.844 108 S HN 0.466 nan 8.310 nan 0.000 0.459 109 E N 1.610 121.910 120.200 0.165 0.000 2.077 109 E HA -0.057 4.235 4.350 -0.096 0.000 0.193 109 E C 2.337 179.042 176.600 0.175 0.000 0.989 109 E CA 1.113 57.620 56.400 0.178 0.000 0.800 109 E CB -0.540 29.279 29.700 0.200 0.000 0.746 109 E HN 0.501 nan 8.360 nan 0.000 0.452 110 A N 1.095 124.004 122.820 0.148 0.000 1.898 110 A HA -0.131 4.131 4.320 -0.096 0.000 0.216 110 A C 2.351 180.013 177.584 0.129 0.000 1.181 110 A CA 1.018 53.120 52.037 0.109 0.000 0.620 110 A CB -0.620 18.413 19.000 0.056 0.000 0.819 110 A HN 0.166 nan 8.150 nan 0.000 0.442 111 I N -0.356 120.289 120.570 0.124 0.000 2.163 111 I HA -0.280 3.833 4.170 -0.096 0.000 0.243 111 I C 2.316 178.518 176.117 0.142 0.000 1.085 111 I CA 1.506 62.882 61.300 0.127 0.000 1.347 111 I CB -0.310 37.767 38.000 0.129 0.000 1.044 111 I HN 0.301 nan 8.210 nan 0.000 0.408 112 I N -0.349 120.340 120.570 0.198 0.000 2.226 112 I HA -0.339 3.773 4.170 -0.096 0.000 0.245 112 I C 2.702 178.990 176.117 0.285 0.000 1.100 112 I CA 1.280 62.755 61.300 0.291 0.000 1.374 112 I CB -0.654 37.542 38.000 0.327 0.000 1.057 112 I HN 0.370 nan 8.210 nan 0.000 0.413 113 H N 0.833 119.990 119.070 0.144 0.000 2.321 113 H HA -0.136 4.362 4.556 -0.097 0.000 0.300 113 H C 2.310 177.695 175.328 0.096 0.000 1.087 113 H CA 2.025 58.143 56.048 0.117 0.000 1.319 113 H CB 0.092 29.891 29.762 0.062 0.000 1.379 113 H HN 0.118 nan 8.280 nan 0.000 0.501 114 V N 1.318 121.345 119.914 0.189 0.000 2.427 114 V HA -0.227 3.835 4.120 -0.096 0.000 0.248 114 V C 3.003 179.066 176.094 -0.053 0.000 1.051 114 V CA 1.244 63.581 62.300 0.062 0.000 1.048 114 V CB -0.526 31.323 31.823 0.043 0.000 0.666 114 V HN 0.320 nan 8.190 nan 0.000 0.456 115 L N -0.614 120.553 121.223 -0.095 0.000 2.093 115 L HA -0.197 4.086 4.340 -0.096 0.000 0.208 115 L C 2.535 179.227 176.870 -0.297 0.000 1.085 115 L CA 1.929 56.590 54.840 -0.298 0.000 0.755 115 L CB -0.634 40.931 42.059 -0.822 0.000 0.904 115 L HN 0.477 nan 8.230 nan 0.000 0.435 116 H N -0.765 118.215 119.070 -0.150 0.000 2.357 116 H HA -0.120 4.379 4.556 -0.095 0.000 0.301 116 H C 2.389 177.685 175.328 -0.053 0.000 1.082 116 H CA 1.775 57.910 56.048 0.145 0.000 1.342 116 H CB 0.260 30.154 29.762 0.219 0.000 1.389 116 H HN 0.124 nan 8.280 nan 0.000 0.511 117 S N -0.072 115.569 115.700 -0.099 0.000 2.368 117 S HA -0.067 4.346 4.470 -0.096 0.000 0.224 117 S C 1.977 176.423 174.600 -0.255 0.000 1.029 117 S CA 1.284 59.384 58.200 -0.166 0.000 0.988 117 S CB -0.032 63.092 63.200 -0.127 0.000 0.838 117 S HN 0.468 nan 8.310 nan 0.000 0.462 118 R N -0.111 120.165 120.500 -0.373 0.000 2.210 118 R HA 0.132 4.414 4.340 -0.096 0.000 0.203 118 R C 0.061 175.877 176.300 -0.807 0.000 1.010 118 R CA 0.658 56.378 56.100 -0.632 0.000 1.008 118 R CB 0.178 29.954 30.300 -0.874 0.000 0.923 118 R HN 0.399 nan 8.270 nan 0.000 0.469 119 H N -0.414 118.596 119.070 -0.101 0.000 2.716 119 H HA 0.173 4.672 4.556 -0.096 0.000 0.230 119 H C -2.009 173.311 175.328 -0.012 0.000 1.401 119 H CA -1.772 54.244 56.048 -0.054 0.000 1.168 119 H CB 0.917 30.643 29.762 -0.058 0.000 1.935 119 H HN 0.060 nan 8.280 nan 0.000 0.538 120 P HA -0.112 nan 4.420 nan 0.000 0.217 120 P C 1.782 179.106 177.300 0.041 0.000 1.150 120 P CA 1.264 64.320 63.100 -0.074 0.000 0.832 120 P CB 0.016 31.610 31.700 -0.176 0.000 0.787 121 G N 0.027 108.862 108.800 0.059 0.000 2.471 121 G HA2 -0.163 3.740 3.960 -0.096 0.000 0.219 121 G HA3 -0.163 3.740 3.960 -0.096 0.000 0.219 121 G C 1.046 176.023 174.900 0.128 0.000 1.125 121 G CA 0.603 45.749 45.100 0.076 0.000 0.775 121 G HN 0.244 nan 8.290 nan 0.000 0.548 122 D N -1.085 119.430 120.400 0.192 0.000 2.440 122 D HA 0.152 4.735 4.640 -0.096 0.000 0.216 122 D C -0.475 176.045 176.300 0.368 0.000 1.150 122 D CA -0.274 53.887 54.000 0.269 0.000 0.832 122 D CB 0.569 41.526 40.800 0.261 0.000 0.992 122 D HN 0.250 nan 8.370 nan 0.000 0.502 123 F N 1.171 121.176 119.950 0.091 0.000 2.605 123 F HA 0.326 4.794 4.527 -0.099 0.000 0.391 123 F C 0.838 176.691 175.800 0.088 0.000 1.429 123 F CA -0.745 57.314 58.000 0.098 0.000 1.138 123 F CB 0.516 39.587 39.000 0.119 0.000 1.198 123 F HN -0.219 nan 8.300 nan 0.000 0.516 124 G N 0.400 109.215 108.800 0.024 0.000 2.683 124 G HA2 0.315 4.218 3.960 -0.096 0.000 0.260 124 G HA3 0.315 4.218 3.960 -0.096 0.000 0.260 124 G C 1.117 175.928 174.900 -0.148 0.000 1.238 124 G CA 0.066 45.145 45.100 -0.036 0.000 0.934 124 G HN 0.471 nan 8.290 nan 0.000 0.534 125 A N -0.188 122.572 122.820 -0.099 0.000 1.933 125 A HA -0.090 4.172 4.320 -0.096 0.000 0.218 125 A C 2.083 179.576 177.584 -0.152 0.000 1.175 125 A CA 2.289 54.248 52.037 -0.129 0.000 0.628 125 A CB -0.562 18.396 19.000 -0.070 0.000 0.814 125 A HN 0.727 nan 8.150 nan 0.000 0.444 126 D N 0.748 121.082 120.400 -0.111 0.000 2.104 126 D HA -0.102 4.481 4.640 -0.096 0.000 0.194 126 D C 1.821 178.044 176.300 -0.128 0.000 0.994 126 D CA 1.778 55.720 54.000 -0.097 0.000 0.830 126 D CB -0.918 39.847 40.800 -0.059 0.000 0.959 126 D HN 0.386 nan 8.370 nan 0.000 0.452 127 A N 0.292 123.020 122.820 -0.153 0.000 1.969 127 A HA -0.174 4.089 4.320 -0.096 0.000 0.218 127 A C 2.297 179.637 177.584 -0.406 0.000 1.169 127 A CA 1.500 53.446 52.037 -0.153 0.000 0.635 127 A CB -0.700 18.295 19.000 -0.008 0.000 0.810 127 A HN 0.286 nan 8.150 nan 0.000 0.445 128 Q N -0.632 118.715 119.800 -0.755 0.000 2.124 128 Q HA -0.109 4.173 4.340 -0.096 0.000 0.202 128 Q C 2.170 178.012 176.000 -0.263 0.000 0.977 128 Q CA 1.300 56.648 55.803 -0.759 0.000 0.850 128 Q CB -0.421 27.972 28.738 -0.576 0.000 0.901 128 Q HN 0.681 nan 8.270 nan 0.000 0.429 129 G N 0.498 109.181 108.800 -0.195 0.000 2.402 129 G HA2 -0.203 3.700 3.960 -0.096 0.000 0.216 129 G HA3 -0.203 3.700 3.960 -0.096 0.000 0.216 129 G C 1.468 176.308 174.900 -0.099 0.000 1.162 129 G CA 0.767 45.799 45.100 -0.113 0.000 0.777 129 G HN 0.414 nan 8.290 nan 0.000 0.539 130 A N 0.297 123.052 122.820 -0.107 0.000 1.898 130 A HA 0.041 4.304 4.320 -0.096 0.000 0.216 130 A C 2.302 179.836 177.584 -0.083 0.000 1.181 130 A CA 2.159 54.125 52.037 -0.118 0.000 0.620 130 A CB -0.348 18.595 19.000 -0.095 0.000 0.819 130 A HN 0.376 nan 8.150 nan 0.000 0.442 131 M N 0.746 120.364 119.600 0.031 0.000 2.159 131 M HA -0.118 4.304 4.480 -0.096 0.000 0.263 131 M C 1.756 178.102 176.300 0.076 0.000 1.063 131 M CA 1.904 57.282 55.300 0.130 0.000 1.110 131 M CB -0.862 31.985 32.600 0.411 0.000 1.374 131 M HN 0.605 nan 8.290 nan 0.000 0.411 132 N N -0.137 118.593 118.700 0.050 0.000 2.120 132 N HA -0.208 4.474 4.740 -0.096 0.000 0.188 132 N C 1.593 177.101 175.510 -0.003 0.000 1.024 132 N CA 1.382 54.454 53.050 0.036 0.000 0.852 132 N CB -0.008 38.488 38.487 0.015 0.000 1.003 132 N HN 0.463 nan 8.380 nan 0.000 0.424 133 K N 0.402 120.768 120.400 -0.057 0.000 2.057 133 K HA -0.065 4.197 4.320 -0.096 0.000 0.207 133 K C 2.147 178.685 176.600 -0.102 0.000 1.049 133 K CA 1.186 57.416 56.287 -0.095 0.000 0.931 133 K CB -0.141 32.260 32.500 -0.164 0.000 0.714 133 K HN 0.212 nan 8.250 nan 0.000 0.440 134 A N 1.361 124.097 122.820 -0.141 0.000 1.933 134 A HA -0.115 4.148 4.320 -0.096 0.000 0.218 134 A C 2.082 179.701 177.584 0.060 0.000 1.175 134 A CA 1.218 53.200 52.037 -0.091 0.000 0.628 134 A CB -0.529 18.419 19.000 -0.087 0.000 0.814 134 A HN 0.157 nan 8.150 nan 0.000 0.444 135 L N -0.912 120.340 121.223 0.049 0.000 2.156 135 L HA -0.111 4.171 4.340 -0.096 0.000 0.208 135 L C 2.507 179.467 176.870 0.151 0.000 1.095 135 L CA 0.989 55.886 54.840 0.095 0.000 0.770 135 L CB -0.532 41.564 42.059 0.061 0.000 0.914 135 L HN 0.449 nan 8.230 nan 0.000 0.439 136 E N 0.244 120.493 120.200 0.082 0.000 2.077 136 E HA -0.250 4.043 4.350 -0.096 0.000 0.193 136 E C 2.130 178.770 176.600 0.066 0.000 0.989 136 E CA 1.112 57.547 56.400 0.057 0.000 0.800 136 E CB -0.107 29.605 29.700 0.019 0.000 0.746 136 E HN 0.253 nan 8.360 nan 0.000 0.452 137 L N 0.711 121.988 121.223 0.091 0.000 2.046 137 L HA -0.154 4.128 4.340 -0.096 0.000 0.208 137 L C 2.111 179.081 176.870 0.167 0.000 1.077 137 L CA 1.482 56.401 54.840 0.131 0.000 0.747 137 L CB -0.643 41.524 42.059 0.181 0.000 0.896 137 L HN 0.082 nan 8.230 nan 0.000 0.432 138 F N 0.342 120.304 119.950 0.019 0.000 2.095 138 F HA -0.266 4.219 4.527 -0.069 0.000 0.298 138 F C 2.543 178.275 175.800 -0.113 0.000 1.104 138 F CA 1.864 59.806 58.000 -0.096 0.000 1.232 138 F CB -0.209 38.733 39.000 -0.098 0.000 0.987 138 F HN 0.001 nan 8.300 nan 0.000 0.475 139 R N 0.368 120.810 120.500 -0.095 0.000 2.092 139 R HA -0.163 4.120 4.340 -0.096 0.000 0.231 139 R C 2.376 178.535 176.300 -0.235 0.000 1.119 139 R CA 1.516 57.465 56.100 -0.252 0.000 0.970 139 R CB -0.503 29.751 30.300 -0.077 0.000 0.864 139 R HN 0.339 nan 8.270 nan 0.000 0.440 140 K N 0.963 121.292 120.400 -0.118 0.000 2.063 140 K HA -0.186 4.077 4.320 -0.096 0.000 0.208 140 K C 1.120 177.657 176.600 -0.104 0.000 1.048 140 K CA 2.034 58.268 56.287 -0.087 0.000 0.928 140 K CB 0.043 32.528 32.500 -0.025 0.000 0.713 140 K HN 0.004 nan 8.250 nan 0.000 0.442 141 D N 0.604 120.940 120.400 -0.106 0.000 2.162 141 D HA -0.073 4.510 4.640 -0.096 0.000 0.203 141 D C 1.933 178.127 176.300 -0.177 0.000 0.967 141 D CA 0.640 54.590 54.000 -0.082 0.000 0.840 141 D CB 0.040 40.862 40.800 0.036 0.000 0.972 141 D HN 0.202 nan 8.370 nan 0.000 0.482 142 I N 1.146 121.504 120.570 -0.353 0.000 2.252 142 I HA -0.172 3.941 4.170 -0.096 0.000 0.245 142 I C 2.350 178.285 176.117 -0.304 0.000 1.102 142 I CA 0.668 61.737 61.300 -0.384 0.000 1.385 142 I CB -0.955 36.629 38.000 -0.692 0.000 1.064 142 I HN -0.104 nan 8.210 nan 0.000 0.414 143 A N 0.909 123.532 122.820 -0.329 0.000 1.972 143 A HA -0.109 4.154 4.320 -0.096 0.000 0.219 143 A C 2.554 180.102 177.584 -0.060 0.000 1.169 143 A CA 1.793 53.681 52.037 -0.248 0.000 0.635 143 A CB -0.600 18.280 19.000 -0.200 0.000 0.810 143 A HN 0.422 nan 8.150 nan 0.000 0.446 144 A N -0.218 122.571 122.820 -0.050 0.000 1.930 144 A HA -0.121 4.141 4.320 -0.096 0.000 0.217 144 A C 2.108 179.717 177.584 0.041 0.000 1.175 144 A CA 1.661 53.698 52.037 0.001 0.000 0.627 144 A CB -0.334 18.662 19.000 -0.007 0.000 0.815 144 A HN 0.542 nan 8.150 nan 0.000 0.443 145 K N -1.512 118.918 120.400 0.050 0.000 2.062 145 K HA -0.079 4.183 4.320 -0.096 0.000 0.205 145 K C 1.832 178.533 176.600 0.169 0.000 1.051 145 K CA 1.401 57.739 56.287 0.086 0.000 0.941 145 K CB -0.353 32.185 32.500 0.064 0.000 0.719 145 K HN 0.665 nan 8.250 nan 0.000 0.440 146 Y N 1.557 121.839 120.300 -0.030 0.000 2.128 146 Y HA -0.294 4.232 4.550 -0.040 0.000 0.284 146 Y C 2.652 178.599 175.900 0.078 0.000 1.154 146 Y CA 1.178 59.292 58.100 0.024 0.000 1.149 146 Y CB 0.026 38.490 38.460 0.006 0.000 0.976 146 Y HN 0.046 nan 8.280 nan 0.000 0.505 147 K N 0.784 121.304 120.400 0.200 0.000 2.057 147 K HA -0.265 3.997 4.320 -0.096 0.000 0.207 147 K C 2.057 178.708 176.600 0.086 0.000 1.049 147 K CA 1.668 58.024 56.287 0.115 0.000 0.931 147 K CB -0.206 32.333 32.500 0.065 0.000 0.714 147 K HN 0.355 nan 8.250 nan 0.000 0.440 148 E N 0.693 120.939 120.200 0.078 0.000 2.086 148 E HA -0.226 4.066 4.350 -0.096 0.000 0.200 148 E C 1.715 178.353 176.600 0.063 0.000 1.012 148 E CA 1.491 57.924 56.400 0.055 0.000 0.812 148 E CB -0.103 29.625 29.700 0.046 0.000 0.743 148 E HN 0.374 nan 8.360 nan 0.000 0.453 149 L N -0.589 120.699 121.223 0.109 0.000 2.599 149 L HA 0.152 4.435 4.340 -0.096 0.000 0.230 149 L C 1.349 178.326 176.870 0.178 0.000 1.141 149 L CA 0.422 55.360 54.840 0.164 0.000 0.877 149 L CB 0.172 42.341 42.059 0.182 0.000 1.009 149 L HN 0.487 nan 8.230 nan 0.000 0.447 150 G N -0.771 108.077 108.800 0.080 0.000 2.132 150 G HA2 -0.321 3.582 3.960 -0.096 0.000 0.228 150 G HA3 -0.321 3.582 3.960 -0.096 0.000 0.228 150 G C 0.115 174.851 174.900 -0.273 0.000 1.000 150 G CA -0.061 44.976 45.100 -0.106 0.000 0.693 150 G HN 0.436 nan 8.290 nan 0.000 0.515 151 Y N -0.941 119.330 120.300 -0.048 0.000 2.588 151 Y HA 0.320 4.803 4.550 -0.111 0.000 0.247 151 Y C 2.208 178.159 175.900 0.084 0.000 1.157 151 Y CA 0.471 58.537 58.100 -0.057 0.000 1.215 151 Y CB 0.536 38.838 38.460 -0.264 0.000 1.245 151 Y HN 0.371 nan 8.280 nan 0.000 0.534 152 Q N 0.776 120.705 119.800 0.214 0.000 2.123 152 Q HA 0.210 4.493 4.340 -0.096 0.000 0.199 152 Q C 0.914 176.972 176.000 0.097 0.000 0.966 152 Q CA 1.235 57.149 55.803 0.184 0.000 0.845 152 Q CB 0.168 28.972 28.738 0.110 0.000 0.907 152 Q HN 0.594 nan 8.270 nan 0.000 0.439 153 G N 0.000 108.830 108.800 0.051 0.000 5.446 153 G HA2 0.000 3.903 3.960 -0.096 0.000 0.244 153 G HA3 0.000 3.903 3.960 -0.096 0.000 0.244 153 G CA 0.000 45.111 45.100 0.018 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925