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 1mdn_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQLV LNVWGKVEAD VAGHGQEVLI RLFKGHPETL EKFDKFKHLK DATA SEQUENCE SEDEMKASED LKKHGNTNLT ALGGILKKKG HHEAELTPLA QSHATKHKIP DATA SEQUENCE VKYLEFISEA IIQVLQSKHP GDFGADAQGA MSKALELFRN DMAAKYKELG DATA SEQUENCE FQG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.855 174.900 -0.075 0.000 0.946 1 G CA 0.000 45.088 45.100 -0.019 0.000 0.502 2 L N 2.381 123.526 121.223 -0.129 0.000 2.357 2 L HA 0.672 5.012 4.340 -0.001 0.000 0.273 2 L C 1.259 178.033 176.870 -0.160 0.000 1.080 2 L CA -0.459 54.166 54.840 -0.357 0.000 0.803 2 L CB 1.601 42.986 42.059 -1.124 0.000 1.174 2 L HN 0.272 nan 8.230 nan 0.000 0.443 3 S N -0.055 115.559 115.700 -0.143 0.000 2.608 3 S HA 0.143 4.612 4.470 -0.001 0.000 0.261 3 S C 0.586 175.221 174.600 0.058 0.000 1.314 3 S CA -0.526 57.662 58.200 -0.019 0.000 0.992 3 S CB 0.626 63.808 63.200 -0.030 0.000 0.935 3 S HN 0.597 nan 8.310 nan 0.000 0.564 4 D N 1.616 122.094 120.400 0.130 0.000 2.117 4 D HA 0.014 4.654 4.640 -0.001 0.000 0.197 4 D C 2.156 178.538 176.300 0.137 0.000 0.987 4 D CA 1.776 55.888 54.000 0.186 0.000 0.829 4 D CB -1.094 39.780 40.800 0.123 0.000 0.961 4 D HN 0.760 nan 8.370 nan 0.000 0.460 5 G N 0.568 109.406 108.800 0.064 0.000 2.418 5 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.217 5 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.217 5 G C 1.545 176.457 174.900 0.021 0.000 1.158 5 G CA 0.647 45.772 45.100 0.041 0.000 0.771 5 G HN 0.290 nan 8.290 nan 0.000 0.545 6 E N -0.413 119.760 120.200 -0.045 0.000 2.072 6 E HA -0.130 4.220 4.350 -0.001 0.000 0.191 6 E C 2.208 178.737 176.600 -0.119 0.000 0.985 6 E CA 0.777 57.095 56.400 -0.137 0.000 0.801 6 E CB -0.212 29.324 29.700 -0.274 0.000 0.750 6 E HN 0.712 nan 8.360 nan 0.000 0.452 7 W N 1.081 122.388 121.300 0.011 0.000 2.338 7 W HA -0.230 4.430 4.660 -0.000 0.000 0.304 7 W C 2.638 179.169 176.519 0.021 0.000 1.212 7 W CA 0.864 58.215 57.345 0.010 0.000 1.264 7 W CB -0.074 29.386 29.460 0.001 0.000 1.142 7 W HN 0.150 nan 8.180 nan 0.000 0.512 8 Q N 0.660 120.609 119.800 0.248 0.000 2.167 8 Q HA -0.157 4.182 4.340 -0.001 0.000 0.202 8 Q C 1.870 177.949 176.000 0.133 0.000 0.970 8 Q CA 1.639 57.541 55.803 0.164 0.000 0.855 8 Q CB -0.542 28.266 28.738 0.115 0.000 0.911 8 Q HN 0.358 nan 8.270 nan 0.000 0.438 9 L N -1.063 120.223 121.223 0.104 0.000 2.056 9 L HA -0.144 4.196 4.340 -0.001 0.000 0.207 9 L C 2.245 179.199 176.870 0.140 0.000 1.078 9 L CA 0.787 55.683 54.840 0.094 0.000 0.749 9 L CB -0.504 41.584 42.059 0.049 0.000 0.901 9 L HN 0.111 nan 8.230 nan 0.000 0.433 10 V N 0.216 120.220 119.914 0.150 0.000 2.255 10 V HA -0.308 3.812 4.120 -0.001 0.000 0.247 10 V C 2.362 178.604 176.094 0.247 0.000 1.051 10 V CA 1.817 64.238 62.300 0.202 0.000 1.018 10 V CB -0.414 31.535 31.823 0.209 0.000 0.641 10 V HN 0.350 nan 8.190 nan 0.000 0.445 11 L N 0.164 121.530 121.223 0.238 0.000 2.201 11 L HA -0.138 4.202 4.340 -0.001 0.000 0.212 11 L C 2.358 179.340 176.870 0.187 0.000 1.105 11 L CA 1.115 56.084 54.840 0.216 0.000 0.775 11 L CB -0.700 41.455 42.059 0.158 0.000 0.913 11 L HN 0.408 nan 8.230 nan 0.000 0.440 12 N N -0.314 118.473 118.700 0.144 0.000 2.142 12 N HA -0.152 4.587 4.740 -0.001 0.000 0.186 12 N C 1.778 177.327 175.510 0.065 0.000 1.023 12 N CA 1.027 54.133 53.050 0.092 0.000 0.852 12 N CB -0.413 38.122 38.487 0.081 0.000 0.998 12 N HN 0.108 nan 8.380 nan 0.000 0.424 13 V N 0.180 120.157 119.914 0.105 0.000 2.548 13 V HA -0.076 4.044 4.120 -0.001 0.000 0.249 13 V C 1.803 177.869 176.094 -0.046 0.000 1.055 13 V CA 1.016 63.335 62.300 0.032 0.000 1.065 13 V CB -0.340 31.558 31.823 0.124 0.000 0.681 13 V HN 0.461 nan 8.190 nan 0.000 0.462 14 W N 0.940 122.186 121.300 -0.090 0.000 2.392 14 W HA -0.093 4.567 4.660 -0.000 0.000 0.279 14 W C 1.997 178.422 176.519 -0.156 0.000 1.225 14 W CA 1.260 58.531 57.345 -0.123 0.000 1.233 14 W CB -0.475 28.951 29.460 -0.057 0.000 1.122 14 W HN 0.438 nan 8.180 nan 0.000 0.561 15 G N 1.028 109.796 108.800 -0.053 0.000 2.475 15 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.220 15 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.220 15 G C 1.550 176.286 174.900 -0.273 0.000 1.125 15 G CA 0.873 45.901 45.100 -0.119 0.000 0.755 15 G HN 0.073 nan 8.290 nan 0.000 0.565 16 K N 0.251 120.407 120.400 -0.406 0.000 2.116 16 K HA 0.102 4.421 4.320 -0.001 0.000 0.203 16 K C 2.625 178.817 176.600 -0.679 0.000 1.052 16 K CA 0.436 56.400 56.287 -0.538 0.000 0.952 16 K CB -0.896 31.044 32.500 -0.933 0.000 0.729 16 K HN 0.296 nan 8.250 nan 0.000 0.446 17 V N 1.929 121.241 119.914 -1.003 0.000 2.295 17 V HA -0.214 3.906 4.120 -0.001 0.000 0.246 17 V C 2.026 177.611 176.094 -0.848 0.000 1.049 17 V CA 1.721 63.171 62.300 -1.416 0.000 1.024 17 V CB -0.482 30.160 31.823 -1.968 0.000 0.648 17 V HN 0.370 nan 8.190 nan 0.000 0.447 18 E N 0.393 120.199 120.200 -0.656 0.000 2.267 18 E HA -0.195 4.155 4.350 -0.001 0.000 0.197 18 E C 2.143 178.627 176.600 -0.194 0.000 0.998 18 E CA 1.166 57.380 56.400 -0.309 0.000 0.830 18 E CB -0.294 29.320 29.700 -0.144 0.000 0.751 18 E HN 0.625 nan 8.360 nan 0.000 0.491 19 A N 1.124 123.825 122.820 -0.199 0.000 2.119 19 A HA -0.104 4.216 4.320 -0.001 0.000 0.217 19 A C 0.915 178.465 177.584 -0.056 0.000 1.153 19 A CA 1.049 53.023 52.037 -0.104 0.000 0.692 19 A CB 0.334 19.286 19.000 -0.080 0.000 0.799 19 A HN 0.146 nan 8.150 nan 0.000 0.458 20 D N -1.596 118.764 120.400 -0.068 0.000 3.250 20 D HA 0.211 4.851 4.640 -0.001 0.000 0.252 20 D C 0.588 176.919 176.300 0.052 0.000 1.342 20 D CA -0.160 53.861 54.000 0.036 0.000 0.807 20 D CB -0.100 40.775 40.800 0.125 0.000 1.449 20 D HN -0.130 nan 8.370 nan 0.000 0.610 21 V N 1.152 121.032 119.914 -0.057 0.000 2.295 21 V HA -0.158 3.962 4.120 -0.001 0.000 0.246 21 V C 2.623 178.716 176.094 -0.003 0.000 1.049 21 V CA 2.279 64.530 62.300 -0.081 0.000 1.024 21 V CB -0.730 31.055 31.823 -0.064 0.000 0.648 21 V HN 0.538 nan 8.190 nan 0.000 0.447 22 A N 0.482 123.306 122.820 0.006 0.000 1.930 22 A HA -0.029 4.291 4.320 -0.001 0.000 0.217 22 A C 2.408 179.990 177.584 -0.003 0.000 1.175 22 A CA 1.791 53.830 52.037 0.003 0.000 0.627 22 A CB -1.155 17.846 19.000 0.002 0.000 0.815 22 A HN 0.525 nan 8.150 nan 0.000 0.443 23 G N -1.205 107.596 108.800 0.003 0.000 2.402 23 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.216 23 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.216 23 G C 1.370 176.213 174.900 -0.095 0.000 1.162 23 G CA 1.262 46.328 45.100 -0.056 0.000 0.777 23 G HN 0.667 nan 8.290 nan 0.000 0.539 24 H N 0.248 119.252 119.070 -0.110 0.000 2.353 24 H HA 0.010 4.566 4.556 -0.000 0.000 0.300 24 H C 2.826 178.084 175.328 -0.116 0.000 1.090 24 H CA 1.450 57.420 56.048 -0.129 0.000 1.327 24 H CB -0.380 29.271 29.762 -0.185 0.000 1.383 24 H HN 0.348 nan 8.280 nan 0.000 0.508 25 G N -0.071 108.745 108.800 0.028 0.000 2.418 25 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.217 25 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.217 25 G C 1.581 176.442 174.900 -0.066 0.000 1.158 25 G CA 0.867 45.956 45.100 -0.019 0.000 0.771 25 G HN 0.453 nan 8.290 nan 0.000 0.545 26 Q N 0.155 119.911 119.800 -0.072 0.000 2.050 26 Q HA -0.128 4.211 4.340 -0.001 0.000 0.202 26 Q C 2.382 178.302 176.000 -0.134 0.000 0.980 26 Q CA 1.670 57.410 55.803 -0.104 0.000 0.840 26 Q CB -0.175 28.510 28.738 -0.089 0.000 0.898 26 Q HN 0.643 nan 8.270 nan 0.000 0.424 27 E N -0.426 119.697 120.200 -0.129 0.000 2.106 27 E HA -0.145 4.204 4.350 -0.001 0.000 0.192 27 E C 2.103 178.621 176.600 -0.137 0.000 0.984 27 E CA 1.230 57.545 56.400 -0.141 0.000 0.806 27 E CB 0.119 29.719 29.700 -0.167 0.000 0.750 27 E HN 0.198 nan 8.360 nan 0.000 0.458 28 V N 1.523 121.367 119.914 -0.116 0.000 2.343 28 V HA -0.253 3.867 4.120 -0.001 0.000 0.247 28 V C 2.278 178.252 176.094 -0.200 0.000 1.051 28 V CA 1.460 63.696 62.300 -0.106 0.000 1.036 28 V CB -0.370 31.423 31.823 -0.050 0.000 0.654 28 V HN 0.270 nan 8.190 nan 0.000 0.451 29 L N -0.803 120.254 121.223 -0.276 0.000 2.056 29 L HA -0.158 4.182 4.340 -0.001 0.000 0.207 29 L C 2.344 178.804 176.870 -0.684 0.000 1.078 29 L CA 1.663 56.155 54.840 -0.580 0.000 0.749 29 L CB -0.442 41.304 42.059 -0.521 0.000 0.901 29 L HN 0.263 nan 8.230 nan 0.000 0.433 30 I N -0.928 119.435 120.570 -0.345 0.000 2.361 30 I HA -0.236 3.933 4.170 -0.001 0.000 0.251 30 I C 2.729 178.755 176.117 -0.151 0.000 1.133 30 I CA 0.684 61.870 61.300 -0.190 0.000 1.413 30 I CB -0.275 37.653 38.000 -0.121 0.000 1.073 30 I HN 0.242 nan 8.210 nan 0.000 0.424 31 R N 0.374 120.778 120.500 -0.159 0.000 2.066 31 R HA -0.124 4.216 4.340 -0.001 0.000 0.232 31 R C 2.199 178.447 176.300 -0.087 0.000 1.131 31 R CA 1.179 57.219 56.100 -0.101 0.000 0.955 31 R CB -1.125 29.133 30.300 -0.072 0.000 0.851 31 R HN 0.261 nan 8.270 nan 0.000 0.432 32 L N 0.501 121.634 121.223 -0.149 0.000 1.971 32 L HA -0.174 4.166 4.340 -0.001 0.000 0.215 32 L C 2.064 178.931 176.870 -0.005 0.000 1.072 32 L CA 1.895 56.674 54.840 -0.102 0.000 0.758 32 L CB -0.820 41.077 42.059 -0.271 0.000 0.889 32 L HN -0.021 nan 8.230 nan 0.000 0.433 33 F N 0.110 120.040 119.950 -0.033 0.000 2.134 33 F HA -0.142 4.384 4.527 -0.001 0.000 0.299 33 F C 2.417 178.169 175.800 -0.081 0.000 1.097 33 F CA 1.084 59.050 58.000 -0.058 0.000 1.264 33 F CB -1.144 37.800 39.000 -0.092 0.000 1.001 33 F HN 0.105 nan 8.300 nan 0.000 0.479 34 K N -0.113 120.328 120.400 0.068 0.000 2.155 34 K HA 0.042 4.361 4.320 -0.001 0.000 0.203 34 K C 2.371 178.908 176.600 -0.105 0.000 1.052 34 K CA 1.129 57.405 56.287 -0.019 0.000 0.948 34 K CB -1.025 31.455 32.500 -0.033 0.000 0.728 34 K HN 0.365 nan 8.250 nan 0.000 0.448 35 G N 0.252 108.955 108.800 -0.163 0.000 2.492 35 G HA2 -0.086 3.874 3.960 -0.001 0.000 0.214 35 G HA3 -0.086 3.874 3.960 -0.001 0.000 0.214 35 G C 0.489 174.911 174.900 -0.798 0.000 1.147 35 G CA 0.153 45.004 45.100 -0.415 0.000 0.809 35 G HN 0.300 nan 8.290 nan 0.000 0.533 36 H N -0.155 118.780 119.070 -0.225 0.000 2.488 36 H HA 0.202 4.757 4.556 -0.000 0.000 0.237 36 H C -2.084 173.165 175.328 -0.132 0.000 1.395 36 H CA -1.335 54.522 56.048 -0.319 0.000 1.491 36 H CB 1.949 31.266 29.762 -0.743 0.000 1.567 36 H HN 0.081 nan 8.280 nan 0.000 0.508 37 P HA -0.235 nan 4.420 nan 0.000 0.217 37 P C 1.804 179.124 177.300 0.034 0.000 1.148 37 P CA 1.322 64.434 63.100 0.019 0.000 0.828 37 P CB 0.387 32.080 31.700 -0.011 0.000 0.783 38 E N -0.274 119.957 120.200 0.052 0.000 2.338 38 E HA -0.157 4.193 4.350 -0.001 0.000 0.197 38 E C 1.361 178.012 176.600 0.084 0.000 1.007 38 E CA 1.878 58.335 56.400 0.095 0.000 0.849 38 E CB -1.510 28.299 29.700 0.181 0.000 0.774 38 E HN 0.325 nan 8.360 nan 0.000 0.506 39 T N -0.415 114.136 114.554 -0.006 0.000 2.951 39 T HA -0.093 4.257 4.350 -0.001 0.000 0.268 39 T C 1.948 176.809 174.700 0.268 0.000 1.073 39 T CA 0.792 62.892 62.100 -0.001 0.000 1.134 39 T CB -0.354 68.517 68.868 0.006 0.000 0.884 39 T HN 0.112 nan 8.240 nan 0.000 0.479 40 L N 1.878 123.145 121.223 0.073 0.000 2.127 40 L HA -0.014 4.325 4.340 -0.001 0.000 0.211 40 L C 2.334 179.196 176.870 -0.014 0.000 1.089 40 L CA 1.661 56.326 54.840 -0.291 0.000 0.757 40 L CB -0.767 41.014 42.059 -0.463 0.000 0.899 40 L HN 0.338 nan 8.230 nan 0.000 0.434 41 E N -0.858 119.372 120.200 0.050 0.000 2.265 41 E HA -0.191 4.159 4.350 -0.001 0.000 0.196 41 E C 1.586 178.235 176.600 0.083 0.000 0.996 41 E CA 0.647 57.085 56.400 0.064 0.000 0.832 41 E CB -0.078 29.670 29.700 0.079 0.000 0.756 41 E HN 0.385 nan 8.360 nan 0.000 0.491 42 K N 0.209 120.688 120.400 0.131 0.000 2.432 42 K HA 0.025 4.345 4.320 -0.001 0.000 0.196 42 K C -0.108 176.355 176.600 -0.229 0.000 1.038 42 K CA 0.419 56.693 56.287 -0.021 0.000 0.986 42 K CB 0.122 32.610 32.500 -0.021 0.000 0.782 42 K HN 0.079 nan 8.250 nan 0.000 0.485 43 F N 1.521 121.432 119.950 -0.065 0.000 2.308 43 F HA 0.174 4.701 4.527 -0.000 0.000 0.370 43 F C 1.092 176.749 175.800 -0.238 0.000 1.100 43 F CA -0.804 57.073 58.000 -0.204 0.000 1.108 43 F CB 1.123 40.008 39.000 -0.192 0.000 1.293 43 F HN -0.154 nan 8.300 nan 0.000 0.478 44 D N 1.817 122.159 120.400 -0.096 0.000 2.117 44 D HA -0.164 4.475 4.640 -0.001 0.000 0.197 44 D C 1.999 178.251 176.300 -0.080 0.000 0.987 44 D CA 1.352 55.312 54.000 -0.068 0.000 0.829 44 D CB 0.128 40.891 40.800 -0.062 0.000 0.961 44 D HN 0.457 nan 8.370 nan 0.000 0.460 45 K N -0.418 119.853 120.400 -0.216 0.000 2.281 45 K HA -0.117 4.202 4.320 -0.001 0.000 0.203 45 K C 0.637 177.225 176.600 -0.021 0.000 1.046 45 K CA 0.760 56.922 56.287 -0.208 0.000 0.938 45 K CB 0.023 32.226 32.500 -0.494 0.000 0.737 45 K HN 0.076 nan 8.250 nan 0.000 0.458 46 F N 0.327 120.277 119.950 -0.001 0.000 2.684 46 F HA 0.196 4.723 4.527 -0.000 0.000 0.298 46 F C 0.630 176.121 175.800 -0.515 0.000 1.120 46 F CA -0.367 57.445 58.000 -0.314 0.000 1.332 46 F CB 0.330 39.132 39.000 -0.329 0.000 0.986 46 F HN -0.191 nan 8.300 nan 0.000 0.524 47 K N 0.180 120.483 120.400 -0.162 0.000 2.525 47 K HA -0.029 4.291 4.320 -0.001 0.000 0.192 47 K C 1.122 177.642 176.600 -0.132 0.000 1.029 47 K CA 0.660 56.874 56.287 -0.121 0.000 1.029 47 K CB -0.276 32.224 32.500 0.001 0.000 0.814 47 K HN 0.508 nan 8.250 nan 0.000 0.503 48 H N -0.357 118.732 119.070 0.031 0.000 2.586 48 H HA 0.208 4.764 4.556 -0.001 0.000 0.273 48 H C 0.305 175.639 175.328 0.010 0.000 0.997 48 H CA -0.407 55.652 56.048 0.019 0.000 1.177 48 H CB -0.181 29.597 29.762 0.028 0.000 1.471 48 H HN -0.025 nan 8.280 nan 0.000 0.538 49 L N 2.472 123.433 121.223 -0.436 0.000 2.325 49 L HA 0.191 4.531 4.340 -0.001 0.000 0.284 49 L C 0.838 177.636 176.870 -0.121 0.000 1.089 49 L CA -0.184 54.539 54.840 -0.195 0.000 0.836 49 L CB 0.995 42.901 42.059 -0.256 0.000 1.184 49 L HN 0.047 nan 8.230 nan 0.000 0.444 50 K N 1.573 121.945 120.400 -0.047 0.000 2.358 50 K HA 0.159 4.479 4.320 -0.001 0.000 0.197 50 K C 0.393 176.974 176.600 -0.031 0.000 1.025 50 K CA 0.123 56.390 56.287 -0.034 0.000 1.104 50 K CB 0.832 33.328 32.500 -0.006 0.000 0.855 50 K HN 0.724 nan 8.250 nan 0.000 0.531 51 S N -1.115 114.566 115.700 -0.033 0.000 2.643 51 S HA 0.174 4.644 4.470 -0.001 0.000 0.270 51 S C 0.648 175.229 174.600 -0.031 0.000 1.166 51 S CA -0.800 57.383 58.200 -0.028 0.000 0.815 51 S CB 2.000 65.189 63.200 -0.019 0.000 1.139 51 S HN 0.081 nan 8.310 nan 0.000 0.472 52 E N 0.467 120.649 120.200 -0.029 0.000 2.077 52 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 52 E C 0.879 177.458 176.600 -0.035 0.000 0.989 52 E CA 1.870 58.250 56.400 -0.033 0.000 0.800 52 E CB -0.233 29.447 29.700 -0.035 0.000 0.746 52 E HN 0.657 nan 8.360 nan 0.000 0.452 53 D N 0.536 120.919 120.400 -0.028 0.000 2.123 53 D HA -0.183 4.457 4.640 -0.001 0.000 0.196 53 D C 1.754 178.043 176.300 -0.020 0.000 0.992 53 D CA 1.147 55.132 54.000 -0.024 0.000 0.833 53 D CB -0.131 40.658 40.800 -0.018 0.000 0.954 53 D HN 0.385 nan 8.370 nan 0.000 0.455 54 E N -0.028 120.163 120.200 -0.015 0.000 2.110 54 E HA -0.107 4.243 4.350 -0.001 0.000 0.193 54 E C 2.259 178.845 176.600 -0.023 0.000 0.988 54 E CA 0.647 57.046 56.400 -0.002 0.000 0.804 54 E CB -0.062 29.646 29.700 0.013 0.000 0.745 54 E HN 0.304 nan 8.360 nan 0.000 0.458 55 M N 0.554 120.123 119.600 -0.051 0.000 2.175 55 M HA -0.142 4.338 4.480 -0.001 0.000 0.264 55 M C 2.075 178.326 176.300 -0.082 0.000 1.063 55 M CA 1.339 56.586 55.300 -0.088 0.000 1.119 55 M CB -0.086 32.472 32.600 -0.069 0.000 1.377 55 M HN -0.059 nan 8.290 nan 0.000 0.415 56 K N 0.249 120.614 120.400 -0.060 0.000 2.148 56 K HA -0.039 4.280 4.320 -0.001 0.000 0.204 56 K C 1.954 178.528 176.600 -0.042 0.000 1.050 56 K CA 1.371 57.625 56.287 -0.056 0.000 0.942 56 K CB -0.186 32.284 32.500 -0.050 0.000 0.724 56 K HN 0.282 nan 8.250 nan 0.000 0.446 57 A N 1.206 124.010 122.820 -0.027 0.000 2.119 57 A HA -0.020 4.299 4.320 -0.001 0.000 0.216 57 A C 1.211 178.794 177.584 -0.001 0.000 1.152 57 A CA 0.184 52.214 52.037 -0.011 0.000 0.708 57 A CB -0.006 18.994 19.000 -0.000 0.000 0.805 57 A HN 0.171 nan 8.150 nan 0.000 0.460 58 S N 0.776 116.471 115.700 -0.008 0.000 2.498 58 S HA 0.073 4.542 4.470 -0.001 0.000 0.281 58 S C 1.167 175.778 174.600 0.019 0.000 1.265 58 S CA 0.297 58.507 58.200 0.017 0.000 1.071 58 S CB 0.242 63.427 63.200 -0.024 0.000 0.894 58 S HN 0.625 nan 8.310 nan 0.000 0.491 59 E N 3.170 123.402 120.200 0.053 0.000 2.230 59 E HA -0.085 4.265 4.350 -0.001 0.000 0.192 59 E C 0.448 177.108 176.600 0.100 0.000 0.987 59 E CA 0.577 57.011 56.400 0.056 0.000 0.841 59 E CB -0.130 29.599 29.700 0.049 0.000 0.783 59 E HN 0.577 nan 8.360 nan 0.000 0.481 60 D N 1.399 121.899 120.400 0.165 0.000 2.178 60 D HA -0.096 4.544 4.640 -0.001 0.000 0.202 60 D C 2.003 178.494 176.300 0.319 0.000 0.974 60 D CA 0.501 54.671 54.000 0.284 0.000 0.841 60 D CB -0.089 40.938 40.800 0.378 0.000 0.953 60 D HN 0.194 nan 8.370 nan 0.000 0.478 61 L N 0.740 121.985 121.223 0.036 0.000 2.017 61 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 61 L C 2.258 179.106 176.870 -0.036 0.000 1.073 61 L CA 1.523 56.174 54.840 -0.314 0.000 0.745 61 L CB -0.069 41.660 42.059 -0.550 0.000 0.894 61 L HN -0.116 nan 8.230 nan 0.000 0.432 62 K N -0.160 120.232 120.400 -0.014 0.000 2.057 62 K HA -0.218 4.102 4.320 -0.001 0.000 0.207 62 K C 2.128 178.762 176.600 0.056 0.000 1.049 62 K CA 1.585 57.875 56.287 0.004 0.000 0.931 62 K CB -0.005 32.491 32.500 -0.006 0.000 0.714 62 K HN 0.284 nan 8.250 nan 0.000 0.440 63 K N -0.667 119.797 120.400 0.106 0.000 2.063 63 K HA -0.229 4.091 4.320 -0.001 0.000 0.208 63 K C 2.220 178.911 176.600 0.152 0.000 1.048 63 K CA 1.827 58.188 56.287 0.123 0.000 0.928 63 K CB -0.337 32.250 32.500 0.145 0.000 0.713 63 K HN 0.334 nan 8.250 nan 0.000 0.442 64 H N 0.238 119.404 119.070 0.160 0.000 2.357 64 H HA -0.030 4.526 4.556 -0.001 0.000 0.301 64 H C 2.041 177.453 175.328 0.140 0.000 1.082 64 H CA 1.875 58.046 56.048 0.204 0.000 1.342 64 H CB -0.460 29.523 29.762 0.368 0.000 1.389 64 H HN 0.229 nan 8.280 nan 0.000 0.511 65 G N 0.343 109.139 108.800 -0.007 0.000 2.440 65 G HA2 -0.369 3.591 3.960 -0.001 0.000 0.218 65 G HA3 -0.369 3.591 3.960 -0.001 0.000 0.218 65 G C 1.757 176.610 174.900 -0.078 0.000 1.154 65 G CA 0.777 45.830 45.100 -0.079 0.000 0.767 65 G HN 0.541 nan 8.290 nan 0.000 0.552 66 N N 0.109 118.788 118.700 -0.035 0.000 2.084 66 N HA -0.133 4.607 4.740 -0.001 0.000 0.190 66 N C 2.178 177.677 175.510 -0.019 0.000 1.030 66 N CA 1.836 54.879 53.050 -0.012 0.000 0.849 66 N CB -0.206 38.288 38.487 0.012 0.000 1.012 66 N HN 0.230 nan 8.380 nan 0.000 0.423 67 T N 1.359 115.887 114.554 -0.043 0.000 2.684 67 T HA -0.148 4.202 4.350 -0.001 0.000 0.267 67 T C 1.718 176.382 174.700 -0.059 0.000 1.036 67 T CA 1.167 63.248 62.100 -0.032 0.000 1.148 67 T CB -0.524 68.341 68.868 -0.005 0.000 0.863 67 T HN 0.363 nan 8.240 nan 0.000 0.436 68 N N 1.484 120.080 118.700 -0.172 0.000 2.025 68 N HA -0.068 4.672 4.740 -0.001 0.000 0.194 68 N C 1.894 177.397 175.510 -0.010 0.000 1.044 68 N CA 1.510 54.499 53.050 -0.101 0.000 0.851 68 N CB -0.550 37.846 38.487 -0.152 0.000 1.036 68 N HN 0.363 nan 8.380 nan 0.000 0.422 69 L N 0.334 121.570 121.223 0.022 0.000 2.141 69 L HA -0.088 4.252 4.340 -0.001 0.000 0.209 69 L C 2.298 179.278 176.870 0.184 0.000 1.094 69 L CA 1.076 56.004 54.840 0.146 0.000 0.763 69 L CB -0.796 41.347 42.059 0.141 0.000 0.908 69 L HN 0.211 nan 8.230 nan 0.000 0.437 70 T N 0.221 114.833 114.554 0.098 0.000 2.720 70 T HA -0.209 4.141 4.350 -0.001 0.000 0.268 70 T C 2.033 176.770 174.700 0.061 0.000 1.037 70 T CA 1.497 63.654 62.100 0.095 0.000 1.144 70 T CB -0.171 68.731 68.868 0.056 0.000 0.864 70 T HN 0.473 nan 8.240 nan 0.000 0.444 71 A N 1.149 123.987 122.820 0.029 0.000 1.898 71 A HA 0.012 4.332 4.320 -0.001 0.000 0.216 71 A C 2.234 179.767 177.584 -0.084 0.000 1.181 71 A CA 1.220 53.254 52.037 -0.005 0.000 0.620 71 A CB -0.803 18.207 19.000 0.016 0.000 0.819 71 A HN 0.399 nan 8.150 nan 0.000 0.442 72 L N 0.309 121.456 121.223 -0.127 0.000 2.012 72 L HA -0.057 4.283 4.340 -0.001 0.000 0.210 72 L C 2.409 179.014 176.870 -0.442 0.000 1.073 72 L CA 2.424 57.066 54.840 -0.331 0.000 0.748 72 L CB -1.211 40.642 42.059 -0.342 0.000 0.891 72 L HN 0.311 nan 8.230 nan 0.000 0.431 73 G N -1.084 107.534 108.800 -0.303 0.000 2.446 73 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.217 73 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.217 73 G C 1.533 176.279 174.900 -0.256 0.000 1.168 73 G CA 0.661 45.530 45.100 -0.385 0.000 0.771 73 G HN 0.615 nan 8.290 nan 0.000 0.551 74 G N 0.758 109.486 108.800 -0.120 0.000 2.432 74 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.219 74 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.219 74 G C 1.762 176.593 174.900 -0.115 0.000 1.135 74 G CA 0.783 45.833 45.100 -0.084 0.000 0.767 74 G HN 0.463 nan 8.290 nan 0.000 0.550 75 I N 0.189 120.664 120.570 -0.158 0.000 2.202 75 I HA -0.079 4.091 4.170 -0.001 0.000 0.242 75 I C 2.667 178.698 176.117 -0.143 0.000 1.091 75 I CA 0.612 61.833 61.300 -0.132 0.000 1.368 75 I CB -0.172 37.722 38.000 -0.178 0.000 1.058 75 I HN 0.116 nan 8.210 nan 0.000 0.410 76 L N 0.405 121.457 121.223 -0.284 0.000 2.083 76 L HA -0.212 4.128 4.340 -0.001 0.000 0.209 76 L C 2.420 179.128 176.870 -0.270 0.000 1.083 76 L CA 1.445 56.130 54.840 -0.257 0.000 0.752 76 L CB -0.586 41.181 42.059 -0.487 0.000 0.899 76 L HN 0.160 nan 8.230 nan 0.000 0.433 77 K N -0.158 120.091 120.400 -0.252 0.000 2.280 77 K HA -0.126 4.194 4.320 -0.001 0.000 0.202 77 K C 1.706 178.169 176.600 -0.227 0.000 1.047 77 K CA 0.754 56.926 56.287 -0.191 0.000 0.942 77 K CB 0.094 32.526 32.500 -0.113 0.000 0.739 77 K HN 0.063 nan 8.250 nan 0.000 0.457 78 K N 1.153 121.419 120.400 -0.224 0.000 2.487 78 K HA 0.046 4.366 4.320 -0.001 0.000 0.192 78 K C 0.274 176.626 176.600 -0.412 0.000 1.027 78 K CA 0.347 56.510 56.287 -0.206 0.000 1.054 78 K CB 0.082 32.542 32.500 -0.066 0.000 0.824 78 K HN 0.171 nan 8.250 nan 0.000 0.510 79 K N -1.355 118.568 120.400 -0.794 0.000 1.867 79 K HA -0.243 4.076 4.320 -0.001 0.000 0.140 79 K C 1.108 177.062 176.600 -1.077 0.000 1.408 79 K CA 1.499 56.697 56.287 -1.815 0.000 0.461 79 K CB -1.672 29.821 32.500 -1.679 0.000 0.594 79 K HN 0.362 nan 8.250 nan 0.000 0.888 80 G N 1.301 109.661 108.800 -0.733 0.000 3.295 80 G HA2 0.070 4.030 3.960 -0.001 0.000 0.231 80 G HA3 0.070 4.030 3.960 -0.001 0.000 0.231 80 G C -0.364 174.011 174.900 -0.874 0.000 1.277 80 G CA 0.443 45.241 45.100 -0.504 0.000 1.013 80 G HN 0.445 nan 8.290 nan 0.000 0.509 81 H N -1.051 117.798 119.070 -0.368 0.000 2.600 81 H HA 0.184 4.740 4.556 -0.000 0.000 0.224 81 H C 0.376 175.629 175.328 -0.125 0.000 1.413 81 H CA -0.641 55.270 56.048 -0.228 0.000 1.401 81 H CB 0.020 29.689 29.762 -0.154 0.000 1.772 81 H HN 0.598 nan 8.280 nan 0.000 0.528 82 H N -0.627 118.446 119.070 0.005 0.000 2.674 82 H HA 0.162 4.718 4.556 -0.001 0.000 0.274 82 H C 1.357 176.700 175.328 0.024 0.000 1.121 82 H CA -0.131 55.916 56.048 -0.003 0.000 1.132 82 H CB 0.813 30.563 29.762 -0.019 0.000 1.606 82 H HN 0.315 nan 8.280 nan 0.000 0.558 83 E N 2.603 122.956 120.200 0.256 0.000 2.086 83 E HA -0.220 4.129 4.350 -0.001 0.000 0.200 83 E C 2.055 178.728 176.600 0.121 0.000 1.012 83 E CA 1.776 58.289 56.400 0.189 0.000 0.812 83 E CB -0.112 29.660 29.700 0.121 0.000 0.743 83 E HN 0.613 nan 8.360 nan 0.000 0.453 84 A N 0.366 123.242 122.820 0.094 0.000 1.969 84 A HA -0.152 4.168 4.320 -0.001 0.000 0.218 84 A C 1.984 179.604 177.584 0.060 0.000 1.169 84 A CA 1.659 53.735 52.037 0.065 0.000 0.635 84 A CB -0.312 18.716 19.000 0.047 0.000 0.810 84 A HN 0.228 nan 8.150 nan 0.000 0.445 85 E N -0.620 119.618 120.200 0.064 0.000 2.086 85 E HA 0.037 4.386 4.350 -0.001 0.000 0.190 85 E C 1.877 178.501 176.600 0.040 0.000 0.975 85 E CA 0.577 57.003 56.400 0.044 0.000 0.813 85 E CB -0.255 29.462 29.700 0.029 0.000 0.768 85 E HN 0.544 nan 8.360 nan 0.000 0.457 86 L N 0.458 121.698 121.223 0.028 0.000 2.056 86 L HA -0.185 4.155 4.340 -0.001 0.000 0.207 86 L C 2.042 178.935 176.870 0.040 0.000 1.078 86 L CA 1.416 56.254 54.840 -0.003 0.000 0.749 86 L CB -0.431 41.562 42.059 -0.110 0.000 0.901 86 L HN 0.165 nan 8.230 nan 0.000 0.433 87 T N 0.737 115.326 114.554 0.059 0.000 2.570 87 T HA -0.168 4.182 4.350 -0.001 0.000 0.266 87 T C -0.613 174.136 174.700 0.081 0.000 1.071 87 T CA 2.192 64.334 62.100 0.070 0.000 1.172 87 T CB -1.451 67.456 68.868 0.065 0.000 0.864 87 T HN 0.355 nan 8.240 nan 0.000 0.421 88 P HA -0.049 nan 4.420 nan 0.000 0.216 88 P C 1.690 179.069 177.300 0.133 0.000 1.150 88 P CA 0.890 64.044 63.100 0.090 0.000 0.843 88 P CB -0.195 31.553 31.700 0.079 0.000 0.787 89 L N -0.315 120.993 121.223 0.141 0.000 2.072 89 L HA 0.016 4.356 4.340 -0.001 0.000 0.205 89 L C 2.484 179.508 176.870 0.257 0.000 1.079 89 L CA 1.808 56.772 54.840 0.207 0.000 0.752 89 L CB -1.304 40.820 42.059 0.109 0.000 0.906 89 L HN -0.112 nan 8.230 nan 0.000 0.436 90 A N -1.399 121.523 122.820 0.171 0.000 2.014 90 A HA -0.189 4.130 4.320 -0.001 0.000 0.218 90 A C 2.134 179.832 177.584 0.189 0.000 1.163 90 A CA 1.384 53.575 52.037 0.257 0.000 0.652 90 A CB -0.402 18.728 19.000 0.216 0.000 0.808 90 A HN 0.606 nan 8.150 nan 0.000 0.449 91 Q N 0.137 120.010 119.800 0.122 0.000 1.993 91 Q HA -0.165 4.174 4.340 -0.001 0.000 0.202 91 Q C 2.545 178.522 176.000 -0.038 0.000 0.984 91 Q CA 2.186 58.016 55.803 0.044 0.000 0.837 91 Q CB -0.334 28.430 28.738 0.045 0.000 0.902 91 Q HN 0.829 nan 8.270 nan 0.000 0.423 92 S N -0.117 115.590 115.700 0.011 0.000 2.382 92 S HA -0.198 4.272 4.470 -0.001 0.000 0.228 92 S C 1.578 175.973 174.600 -0.342 0.000 1.027 92 S CA 1.407 59.506 58.200 -0.169 0.000 0.991 92 S CB -0.404 62.769 63.200 -0.045 0.000 0.823 92 S HN 0.397 nan 8.310 nan 0.000 0.469 93 H N 1.469 120.514 119.070 -0.041 0.000 2.428 93 H HA 0.424 4.979 4.556 -0.001 0.000 0.296 93 H C 2.407 177.566 175.328 -0.282 0.000 1.062 93 H CA 1.139 57.211 56.048 0.039 0.000 1.350 93 H CB -0.409 29.502 29.762 0.248 0.000 1.403 93 H HN 0.589 nan 8.280 nan 0.000 0.533 94 A N -0.123 122.405 122.820 -0.487 0.000 1.935 94 A HA -0.090 4.230 4.320 -0.001 0.000 0.214 94 A C 2.360 179.304 177.584 -1.068 0.000 1.178 94 A CA 1.661 53.006 52.037 -1.152 0.000 0.640 94 A CB -0.597 17.586 19.000 -1.363 0.000 0.825 94 A HN 0.544 nan 8.150 nan 0.000 0.447 95 T N -2.154 112.008 114.554 -0.653 0.000 2.967 95 T HA 0.064 4.414 4.350 -0.001 0.000 0.238 95 T C 1.872 176.348 174.700 -0.373 0.000 1.024 95 T CA 1.136 62.967 62.100 -0.449 0.000 1.234 95 T CB -0.367 68.375 68.868 -0.210 0.000 0.931 95 T HN 0.276 nan 8.240 nan 0.000 0.417 96 K N 0.521 120.670 120.400 -0.419 0.000 2.026 96 K HA -0.061 4.258 4.320 -0.001 0.000 0.208 96 K C 2.444 178.770 176.600 -0.457 0.000 1.048 96 K CA 1.692 57.701 56.287 -0.463 0.000 0.929 96 K CB -0.202 31.910 32.500 -0.648 0.000 0.713 96 K HN 0.556 nan 8.250 nan 0.000 0.439 97 H N 0.117 119.016 119.070 -0.286 0.000 2.563 97 H HA 0.203 4.759 4.556 -0.000 0.000 0.264 97 H C -0.126 175.061 175.328 -0.235 0.000 0.957 97 H CA 0.299 56.169 56.048 -0.297 0.000 1.173 97 H CB 0.355 29.862 29.762 -0.426 0.000 1.420 97 H HN 0.065 nan 8.280 nan 0.000 0.551 98 K N 0.898 121.188 120.400 -0.183 0.000 3.244 98 K HA -0.120 4.199 4.320 -0.001 0.000 0.270 98 K C -0.868 175.676 176.600 -0.094 0.000 1.016 98 K CA 0.100 56.275 56.287 -0.186 0.000 0.754 98 K CB -1.105 31.309 32.500 -0.144 0.000 1.326 98 K HN 0.138 nan 8.250 nan 0.000 0.465 99 I N 1.958 122.516 120.570 -0.020 0.000 2.307 99 I HA 0.219 4.388 4.170 -0.001 0.000 0.289 99 I C -1.377 174.804 176.117 0.106 0.000 1.021 99 I CA -2.683 58.686 61.300 0.114 0.000 1.224 99 I CB 0.267 38.458 38.000 0.318 0.000 1.376 99 I HN 0.033 nan 8.210 nan 0.000 0.470 100 P HA 0.145 nan 4.420 nan 0.000 0.274 100 P C 1.150 178.424 177.300 -0.043 0.000 1.237 100 P CA -0.301 62.746 63.100 -0.088 0.000 0.793 100 P CB 1.698 33.185 31.700 -0.354 0.000 0.977 101 V N 1.648 121.526 119.914 -0.061 0.000 2.392 101 V HA -0.248 3.871 4.120 -0.001 0.000 0.249 101 V C 2.698 178.694 176.094 -0.164 0.000 1.059 101 V CA 2.059 64.258 62.300 -0.167 0.000 1.051 101 V CB -1.079 30.623 31.823 -0.202 0.000 0.658 101 V HN 0.745 nan 8.190 nan 0.000 0.455 102 K N -0.831 119.447 120.400 -0.203 0.000 2.074 102 K HA -0.238 4.082 4.320 -0.001 0.000 0.209 102 K C 2.170 178.497 176.600 -0.454 0.000 1.048 102 K CA 1.983 58.068 56.287 -0.335 0.000 0.926 102 K CB -0.253 32.056 32.500 -0.319 0.000 0.713 102 K HN 0.470 nan 8.250 nan 0.000 0.444 103 Y N 1.167 121.260 120.300 -0.344 0.000 2.314 103 Y HA -0.076 4.474 4.550 -0.000 0.000 0.293 103 Y C 2.145 178.022 175.900 -0.039 0.000 1.129 103 Y CA 0.449 58.463 58.100 -0.143 0.000 1.201 103 Y CB -0.542 37.988 38.460 0.116 0.000 0.999 103 Y HN 0.023 nan 8.280 nan 0.000 0.541 104 L N -0.360 120.929 121.223 0.110 0.000 2.131 104 L HA -0.217 4.123 4.340 -0.001 0.000 0.210 104 L C 2.078 178.991 176.870 0.071 0.000 1.092 104 L CA 1.461 56.364 54.840 0.106 0.000 0.759 104 L CB -0.493 41.564 42.059 -0.003 0.000 0.903 104 L HN 0.224 nan 8.230 nan 0.000 0.435 105 E N -0.390 119.776 120.200 -0.056 0.000 2.106 105 E HA -0.168 4.182 4.350 -0.001 0.000 0.192 105 E C 2.133 178.769 176.600 0.060 0.000 0.984 105 E CA 0.952 57.327 56.400 -0.043 0.000 0.806 105 E CB -0.044 29.570 29.700 -0.143 0.000 0.750 105 E HN 0.306 nan 8.360 nan 0.000 0.458 106 F N 0.774 120.703 119.950 -0.034 0.000 2.146 106 F HA -0.098 4.429 4.527 -0.000 0.000 0.298 106 F C 2.252 178.035 175.800 -0.029 0.000 1.096 106 F CA 0.505 58.400 58.000 -0.175 0.000 1.275 106 F CB -0.665 38.079 39.000 -0.427 0.000 1.008 106 F HN 0.013 nan 8.300 nan 0.000 0.480 107 I N -0.921 119.781 120.570 0.220 0.000 2.394 107 I HA -0.261 3.909 4.170 -0.001 0.000 0.251 107 I C 2.224 178.423 176.117 0.137 0.000 1.136 107 I CA 0.893 62.288 61.300 0.158 0.000 1.425 107 I CB -0.195 37.905 38.000 0.166 0.000 1.079 107 I HN -0.005 nan 8.210 nan 0.000 0.425 108 S N 0.675 116.464 115.700 0.149 0.000 2.382 108 S HA -0.212 4.257 4.470 -0.001 0.000 0.228 108 S C 1.689 176.370 174.600 0.135 0.000 1.027 108 S CA 1.514 59.794 58.200 0.135 0.000 0.991 108 S CB -0.276 63.007 63.200 0.139 0.000 0.823 108 S HN 0.547 nan 8.310 nan 0.000 0.469 109 E N 1.384 121.675 120.200 0.151 0.000 2.072 109 E HA -0.083 4.267 4.350 -0.001 0.000 0.191 109 E C 2.385 179.063 176.600 0.130 0.000 0.985 109 E CA 1.023 57.516 56.400 0.155 0.000 0.801 109 E CB -0.265 29.553 29.700 0.196 0.000 0.750 109 E HN 0.517 nan 8.360 nan 0.000 0.452 110 A N 1.295 124.184 122.820 0.116 0.000 1.930 110 A HA -0.156 4.164 4.320 -0.001 0.000 0.217 110 A C 2.192 179.806 177.584 0.051 0.000 1.175 110 A CA 0.988 53.064 52.037 0.066 0.000 0.627 110 A CB -0.580 18.438 19.000 0.030 0.000 0.815 110 A HN 0.122 nan 8.150 nan 0.000 0.443 111 I N 0.055 120.669 120.570 0.072 0.000 2.163 111 I HA -0.257 3.912 4.170 -0.001 0.000 0.243 111 I C 2.181 178.337 176.117 0.065 0.000 1.085 111 I CA 0.990 62.335 61.300 0.075 0.000 1.347 111 I CB -0.311 37.754 38.000 0.109 0.000 1.044 111 I HN 0.242 nan 8.210 nan 0.000 0.408 112 I N 0.548 121.188 120.570 0.116 0.000 2.163 112 I HA -0.300 3.869 4.170 -0.001 0.000 0.243 112 I C 2.580 178.787 176.117 0.151 0.000 1.085 112 I CA 1.769 63.182 61.300 0.188 0.000 1.347 112 I CB -1.385 36.771 38.000 0.259 0.000 1.044 112 I HN 0.400 nan 8.210 nan 0.000 0.408 113 Q N 0.032 119.894 119.800 0.104 0.000 2.084 113 Q HA -0.140 4.200 4.340 -0.001 0.000 0.202 113 Q C 2.448 178.452 176.000 0.007 0.000 0.978 113 Q CA 1.344 57.188 55.803 0.068 0.000 0.844 113 Q CB -0.161 28.605 28.738 0.047 0.000 0.898 113 Q HN 0.341 nan 8.270 nan 0.000 0.426 114 V N 1.186 121.085 119.914 -0.025 0.000 2.295 114 V HA -0.268 3.852 4.120 -0.001 0.000 0.246 114 V C 2.205 178.229 176.094 -0.117 0.000 1.049 114 V CA 1.558 63.810 62.300 -0.079 0.000 1.024 114 V CB -0.547 31.235 31.823 -0.068 0.000 0.648 114 V HN 0.352 nan 8.190 nan 0.000 0.447 115 L N -0.280 120.853 121.223 -0.151 0.000 2.012 115 L HA -0.271 4.068 4.340 -0.001 0.000 0.210 115 L C 2.671 179.381 176.870 -0.267 0.000 1.073 115 L CA 2.064 56.707 54.840 -0.328 0.000 0.748 115 L CB -0.650 40.837 42.059 -0.953 0.000 0.891 115 L HN 0.384 nan 8.230 nan 0.000 0.431 116 Q N -0.155 119.613 119.800 -0.053 0.000 2.050 116 Q HA -0.204 4.135 4.340 -0.001 0.000 0.202 116 Q C 2.385 178.420 176.000 0.059 0.000 0.980 116 Q CA 2.365 58.306 55.803 0.229 0.000 0.840 116 Q CB -0.332 28.579 28.738 0.288 0.000 0.898 116 Q HN 0.350 nan 8.270 nan 0.000 0.424 117 S N -0.753 114.929 115.700 -0.030 0.000 2.387 117 S HA -0.090 4.379 4.470 -0.001 0.000 0.226 117 S C 1.603 176.097 174.600 -0.176 0.000 1.026 117 S CA 1.237 59.387 58.200 -0.082 0.000 0.972 117 S CB -0.106 63.041 63.200 -0.089 0.000 0.814 117 S HN 0.473 nan 8.310 nan 0.000 0.477 118 K N -0.500 119.699 120.400 -0.335 0.000 2.262 118 K HA 0.101 4.420 4.320 -0.001 0.000 0.200 118 K C 0.254 176.433 176.600 -0.702 0.000 1.049 118 K CA 0.622 56.544 56.287 -0.609 0.000 0.979 118 K CB 0.044 31.974 32.500 -0.950 0.000 0.773 118 K HN 0.508 nan 8.250 nan 0.000 0.474 119 H N -0.160 118.895 119.070 -0.025 0.000 2.674 119 H HA 0.177 4.733 4.556 -0.000 0.000 0.235 119 H C -2.148 173.230 175.328 0.084 0.000 1.330 119 H CA -1.782 54.274 56.048 0.012 0.000 1.052 119 H CB 0.522 30.275 29.762 -0.014 0.000 1.954 119 H HN 0.005 nan 8.280 nan 0.000 0.566 120 P HA -0.205 nan 4.420 nan 0.000 0.216 120 P C 2.001 179.393 177.300 0.154 0.000 1.167 120 P CA 1.875 65.061 63.100 0.143 0.000 0.914 120 P CB -0.159 31.584 31.700 0.071 0.000 0.793 121 G N -0.090 108.779 108.800 0.115 0.000 2.505 121 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.220 121 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.220 121 G C 1.324 176.292 174.900 0.113 0.000 1.145 121 G CA 1.139 46.296 45.100 0.095 0.000 0.761 121 G HN 0.275 nan 8.290 nan 0.000 0.571 122 D N -1.165 119.329 120.400 0.157 0.000 2.350 122 D HA 0.068 4.708 4.640 -0.001 0.000 0.213 122 D C -0.169 176.281 176.300 0.251 0.000 1.031 122 D CA -0.129 53.964 54.000 0.156 0.000 0.861 122 D CB 0.307 41.179 40.800 0.119 0.000 0.926 122 D HN 0.250 nan 8.370 nan 0.000 0.520 123 F N 1.681 121.671 119.950 0.067 0.000 2.532 123 F HA 0.393 4.920 4.527 -0.001 0.000 0.313 123 F C 0.767 176.592 175.800 0.043 0.000 1.301 123 F CA -0.913 57.124 58.000 0.062 0.000 1.154 123 F CB 0.222 39.276 39.000 0.090 0.000 1.335 123 F HN -0.281 nan 8.300 nan 0.000 0.542 124 G N 0.778 109.566 108.800 -0.019 0.000 2.570 124 G HA2 0.346 4.306 3.960 -0.001 0.000 0.276 124 G HA3 0.346 4.306 3.960 -0.001 0.000 0.276 124 G C 1.029 175.819 174.900 -0.183 0.000 1.346 124 G CA -0.012 45.042 45.100 -0.076 0.000 1.034 124 G HN 0.584 nan 8.290 nan 0.000 0.512 125 A N -0.581 122.164 122.820 -0.126 0.000 1.883 125 A HA -0.084 4.235 4.320 -0.001 0.000 0.217 125 A C 2.029 179.524 177.584 -0.148 0.000 1.186 125 A CA 2.302 54.256 52.037 -0.139 0.000 0.624 125 A CB -0.543 18.407 19.000 -0.084 0.000 0.822 125 A HN 0.521 nan 8.150 nan 0.000 0.444 126 D N -0.085 120.253 120.400 -0.102 0.000 2.144 126 D HA -0.009 4.631 4.640 -0.001 0.000 0.200 126 D C 2.211 178.450 176.300 -0.101 0.000 0.978 126 D CA 1.441 55.389 54.000 -0.086 0.000 0.833 126 D CB -0.446 40.325 40.800 -0.049 0.000 0.961 126 D HN 0.425 nan 8.370 nan 0.000 0.470 127 A N 0.742 123.498 122.820 -0.106 0.000 1.933 127 A HA -0.206 4.114 4.320 -0.001 0.000 0.218 127 A C 2.118 179.587 177.584 -0.192 0.000 1.175 127 A CA 1.238 53.240 52.037 -0.058 0.000 0.628 127 A CB -0.487 18.560 19.000 0.077 0.000 0.814 127 A HN 0.109 nan 8.150 nan 0.000 0.444 128 Q N -0.475 118.994 119.800 -0.553 0.000 2.061 128 Q HA -0.171 4.169 4.340 -0.001 0.000 0.204 128 Q C 2.211 178.071 176.000 -0.233 0.000 0.984 128 Q CA 1.958 57.352 55.803 -0.681 0.000 0.846 128 Q CB -0.630 27.728 28.738 -0.634 0.000 0.902 128 Q HN 0.619 nan 8.270 nan 0.000 0.421 129 G N 0.273 108.966 108.800 -0.178 0.000 2.421 129 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.216 129 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.216 129 G C 1.504 176.347 174.900 -0.095 0.000 1.171 129 G CA 1.303 46.337 45.100 -0.111 0.000 0.775 129 G HN 0.494 nan 8.290 nan 0.000 0.543 130 A N 0.151 122.912 122.820 -0.098 0.000 1.902 130 A HA 0.024 4.343 4.320 -0.001 0.000 0.217 130 A C 2.332 179.862 177.584 -0.089 0.000 1.181 130 A CA 2.265 54.228 52.037 -0.123 0.000 0.623 130 A CB -0.374 18.565 19.000 -0.102 0.000 0.818 130 A HN 0.396 nan 8.150 nan 0.000 0.443 131 M N -0.277 119.342 119.600 0.032 0.000 2.117 131 M HA -0.068 4.411 4.480 -0.001 0.000 0.262 131 M C 2.228 178.572 176.300 0.073 0.000 1.065 131 M CA 2.088 57.459 55.300 0.119 0.000 1.114 131 M CB -0.683 32.129 32.600 0.353 0.000 1.361 131 M HN 0.328 nan 8.290 nan 0.000 0.408 132 S N -0.062 115.669 115.700 0.052 0.000 2.359 132 S HA -0.197 4.273 4.470 -0.001 0.000 0.224 132 S C 1.937 176.536 174.600 -0.001 0.000 1.035 132 S CA 1.675 59.897 58.200 0.036 0.000 1.018 132 S CB -0.227 62.978 63.200 0.010 0.000 0.876 132 S HN 0.576 nan 8.310 nan 0.000 0.448 133 K N 0.640 121.005 120.400 -0.058 0.000 2.063 133 K HA -0.065 4.254 4.320 -0.001 0.000 0.208 133 K C 2.370 178.912 176.600 -0.097 0.000 1.048 133 K CA 1.228 57.458 56.287 -0.096 0.000 0.928 133 K CB -0.381 32.009 32.500 -0.182 0.000 0.713 133 K HN 0.426 nan 8.250 nan 0.000 0.442 134 A N 1.401 124.139 122.820 -0.137 0.000 1.902 134 A HA -0.119 4.201 4.320 -0.001 0.000 0.217 134 A C 2.112 179.751 177.584 0.092 0.000 1.181 134 A CA 1.213 53.206 52.037 -0.073 0.000 0.623 134 A CB -0.534 18.418 19.000 -0.081 0.000 0.818 134 A HN 0.153 nan 8.150 nan 0.000 0.443 135 L N -1.036 120.234 121.223 0.078 0.000 2.109 135 L HA -0.137 4.203 4.340 -0.001 0.000 0.207 135 L C 2.617 179.595 176.870 0.179 0.000 1.086 135 L CA 1.526 56.452 54.840 0.143 0.000 0.760 135 L CB -0.464 41.660 42.059 0.109 0.000 0.910 135 L HN 0.583 nan 8.230 nan 0.000 0.437 136 E N 0.683 120.939 120.200 0.094 0.000 2.077 136 E HA -0.277 4.073 4.350 -0.001 0.000 0.193 136 E C 2.238 178.876 176.600 0.063 0.000 0.989 136 E CA 1.205 57.640 56.400 0.059 0.000 0.800 136 E CB 0.012 29.724 29.700 0.020 0.000 0.746 136 E HN 0.301 nan 8.360 nan 0.000 0.452 137 L N 0.491 121.771 121.223 0.096 0.000 2.017 137 L HA -0.134 4.206 4.340 -0.001 0.000 0.208 137 L C 2.179 179.162 176.870 0.188 0.000 1.073 137 L CA 1.760 56.683 54.840 0.139 0.000 0.745 137 L CB -0.744 41.433 42.059 0.197 0.000 0.894 137 L HN 0.257 nan 8.230 nan 0.000 0.432 138 F N 0.551 120.539 119.950 0.063 0.000 2.091 138 F HA -0.258 4.268 4.527 -0.001 0.000 0.299 138 F C 2.527 178.278 175.800 -0.081 0.000 1.103 138 F CA 1.955 59.928 58.000 -0.046 0.000 1.228 138 F CB -0.379 38.575 39.000 -0.076 0.000 0.984 138 F HN 0.016 nan 8.300 nan 0.000 0.477 139 R N 0.409 120.773 120.500 -0.227 0.000 2.073 139 R HA -0.182 4.158 4.340 -0.001 0.000 0.234 139 R C 2.085 178.196 176.300 -0.315 0.000 1.134 139 R CA 1.959 57.844 56.100 -0.358 0.000 0.952 139 R CB -0.962 29.259 30.300 -0.131 0.000 0.850 139 R HN 0.492 nan 8.270 nan 0.000 0.433 140 N N 0.282 118.884 118.700 -0.164 0.000 2.104 140 N HA -0.160 4.580 4.740 -0.001 0.000 0.190 140 N C 1.105 176.537 175.510 -0.131 0.000 1.024 140 N CA 1.253 54.232 53.050 -0.118 0.000 0.853 140 N CB -0.079 38.380 38.487 -0.047 0.000 1.008 140 N HN 0.183 nan 8.380 nan 0.000 0.424 141 D N 0.321 120.652 120.400 -0.116 0.000 2.224 141 D HA -0.049 4.591 4.640 -0.001 0.000 0.205 141 D C 1.952 178.141 176.300 -0.186 0.000 0.965 141 D CA 0.716 54.672 54.000 -0.073 0.000 0.852 141 D CB -0.024 40.830 40.800 0.090 0.000 0.947 141 D HN 0.247 nan 8.370 nan 0.000 0.494 142 M N 0.458 119.823 119.600 -0.393 0.000 2.156 142 M HA -0.006 4.473 4.480 -0.001 0.000 0.264 142 M C 2.293 178.289 176.300 -0.507 0.000 1.067 142 M CA 0.697 55.699 55.300 -0.497 0.000 1.131 142 M CB -0.862 31.262 32.600 -0.794 0.000 1.368 142 M HN -0.034 nan 8.290 nan 0.000 0.416 143 A N 0.407 122.952 122.820 -0.458 0.000 1.883 143 A HA -0.053 4.267 4.320 -0.001 0.000 0.217 143 A C 2.413 179.928 177.584 -0.115 0.000 1.186 143 A CA 2.254 54.091 52.037 -0.334 0.000 0.624 143 A CB -0.972 17.889 19.000 -0.232 0.000 0.822 143 A HN 0.482 nan 8.150 nan 0.000 0.444 144 A N -0.696 122.075 122.820 -0.080 0.000 1.902 144 A HA -0.144 4.176 4.320 -0.001 0.000 0.217 144 A C 2.098 179.706 177.584 0.041 0.000 1.181 144 A CA 1.900 53.931 52.037 -0.010 0.000 0.623 144 A CB -0.333 18.661 19.000 -0.010 0.000 0.818 144 A HN 0.326 nan 8.150 nan 0.000 0.443 145 K N -0.938 119.489 120.400 0.046 0.000 2.057 145 K HA -0.086 4.234 4.320 -0.001 0.000 0.206 145 K C 1.810 178.559 176.600 0.248 0.000 1.050 145 K CA 1.178 57.538 56.287 0.120 0.000 0.935 145 K CB -0.719 31.849 32.500 0.114 0.000 0.715 145 K HN 0.585 nan 8.250 nan 0.000 0.439 146 Y N 1.766 122.095 120.300 0.048 0.000 2.128 146 Y HA -0.190 4.360 4.550 -0.001 0.000 0.284 146 Y C 2.160 178.145 175.900 0.141 0.000 1.154 146 Y CA 1.067 59.246 58.100 0.133 0.000 1.149 146 Y CB -0.495 38.015 38.460 0.084 0.000 0.976 146 Y HN 0.094 nan 8.280 nan 0.000 0.505 147 K N 0.026 120.563 120.400 0.229 0.000 2.026 147 K HA -0.193 4.127 4.320 -0.001 0.000 0.208 147 K C 1.963 178.597 176.600 0.057 0.000 1.048 147 K CA 1.675 58.028 56.287 0.110 0.000 0.929 147 K CB -0.286 32.252 32.500 0.063 0.000 0.713 147 K HN 0.388 nan 8.250 nan 0.000 0.439 148 E N 0.886 121.125 120.200 0.064 0.000 2.130 148 E HA -0.178 4.172 4.350 -0.001 0.000 0.196 148 E C 1.872 178.476 176.600 0.007 0.000 0.998 148 E CA 0.933 57.353 56.400 0.032 0.000 0.806 148 E CB -0.085 29.642 29.700 0.045 0.000 0.738 148 E HN 0.278 nan 8.360 nan 0.000 0.459 149 L N -0.662 120.588 121.223 0.045 0.000 2.478 149 L HA 0.021 4.360 4.340 -0.001 0.000 0.223 149 L C 1.352 178.050 176.870 -0.286 0.000 1.140 149 L CA 0.636 55.479 54.840 0.004 0.000 0.842 149 L CB -0.059 42.137 42.059 0.229 0.000 0.953 149 L HN 0.357 nan 8.230 nan 0.000 0.452 150 G N -0.683 107.947 108.800 -0.283 0.000 2.134 150 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.209 150 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.209 150 G C -0.105 174.416 174.900 -0.631 0.000 0.993 150 G CA -0.486 44.344 45.100 -0.449 0.000 0.669 150 G HN 0.155 nan 8.290 nan 0.000 0.519 151 F N -0.415 119.519 119.950 -0.027 0.000 2.572 151 F HA 0.741 5.268 4.527 -0.000 0.000 0.342 151 F C 0.567 176.386 175.800 0.033 0.000 1.064 151 F CA -1.279 56.699 58.000 -0.037 0.000 1.008 151 F CB 0.837 39.747 39.000 -0.150 0.000 1.303 151 F HN -0.153 nan 8.300 nan 0.000 0.492 152 Q N 1.255 121.216 119.800 0.269 0.000 2.293 152 Q HA 0.322 4.662 4.340 -0.001 0.000 0.263 152 Q C 0.176 176.305 176.000 0.214 0.000 1.002 152 Q CA -0.174 55.732 55.803 0.172 0.000 0.910 152 Q CB 1.095 29.897 28.738 0.106 0.000 1.185 152 Q HN 0.853 nan 8.270 nan 0.000 0.401 153 G N 0.000 108.878 108.800 0.130 0.000 5.446 153 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 153 G CA 0.000 45.133 45.100 0.055 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925