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 1mwc_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQLV LNVWGKVEAD VAGHGQEVLI RLFKGHPETL EKFDKFKHLK DATA SEQUENCE SEDEMKASED LKKHGNTVLT 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 0.000 174.852 174.900 -0.080 0.000 0.946 1 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 2 L N 2.191 123.326 121.223 -0.146 0.000 2.360 2 L HA 0.697 5.036 4.340 -0.001 0.000 0.271 2 L C 1.248 178.012 176.870 -0.177 0.000 1.057 2 L CA -0.433 54.182 54.840 -0.375 0.000 0.803 2 L CB 1.672 43.018 42.059 -1.189 0.000 1.207 2 L HN 0.274 nan 8.230 nan 0.000 0.445 3 S N -0.174 115.430 115.700 -0.160 0.000 2.624 3 S HA 0.136 4.605 4.470 -0.001 0.000 0.263 3 S C 0.587 175.216 174.600 0.049 0.000 1.287 3 S CA -0.489 57.692 58.200 -0.031 0.000 0.990 3 S CB 0.611 63.789 63.200 -0.037 0.000 0.950 3 S HN 0.606 nan 8.310 nan 0.000 0.561 4 D N 1.514 121.986 120.400 0.120 0.000 2.144 4 D HA 0.025 4.664 4.640 -0.001 0.000 0.199 4 D C 2.058 178.440 176.300 0.137 0.000 0.984 4 D CA 1.630 55.740 54.000 0.184 0.000 0.834 4 D CB -0.990 39.883 40.800 0.121 0.000 0.955 4 D HN 0.772 nan 8.370 nan 0.000 0.465 5 G N 0.471 109.309 108.800 0.063 0.000 2.421 5 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.217 5 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.217 5 G C 1.535 176.445 174.900 0.017 0.000 1.143 5 G CA 0.285 45.410 45.100 0.042 0.000 0.784 5 G HN 0.269 nan 8.290 nan 0.000 0.541 6 E N -0.472 119.700 120.200 -0.046 0.000 2.107 6 E HA -0.077 4.272 4.350 -0.001 0.000 0.191 6 E C 2.109 178.634 176.600 -0.125 0.000 0.982 6 E CA 0.411 56.730 56.400 -0.136 0.000 0.809 6 E CB -0.145 29.389 29.700 -0.276 0.000 0.756 6 E HN 0.699 nan 8.360 nan 0.000 0.459 7 W N 1.098 122.401 121.300 0.005 0.000 2.363 7 W HA -0.197 4.462 4.660 -0.001 0.000 0.296 7 W C 2.554 179.083 176.519 0.016 0.000 1.212 7 W CA 0.637 57.984 57.345 0.003 0.000 1.260 7 W CB -0.018 29.436 29.460 -0.009 0.000 1.131 7 W HN 0.121 nan 8.180 nan 0.000 0.530 8 Q N 0.627 120.567 119.800 0.233 0.000 2.119 8 Q HA -0.146 4.194 4.340 -0.001 0.000 0.201 8 Q C 1.947 178.024 176.000 0.128 0.000 0.972 8 Q CA 1.601 57.498 55.803 0.158 0.000 0.847 8 Q CB -0.588 28.215 28.738 0.108 0.000 0.903 8 Q HN 0.349 nan 8.270 nan 0.000 0.433 9 L N -1.106 120.175 121.223 0.097 0.000 2.046 9 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 9 L C 2.214 179.164 176.870 0.133 0.000 1.077 9 L CA 0.811 55.702 54.840 0.086 0.000 0.747 9 L CB -0.462 41.620 42.059 0.039 0.000 0.896 9 L HN 0.109 nan 8.230 nan 0.000 0.432 10 V N 0.097 120.099 119.914 0.146 0.000 2.295 10 V HA -0.288 3.832 4.120 -0.001 0.000 0.246 10 V C 2.328 178.571 176.094 0.247 0.000 1.049 10 V CA 1.685 64.105 62.300 0.201 0.000 1.024 10 V CB -0.322 31.629 31.823 0.214 0.000 0.648 10 V HN 0.350 nan 8.190 nan 0.000 0.447 11 L N 0.044 121.408 121.223 0.235 0.000 2.156 11 L HA -0.111 4.229 4.340 -0.001 0.000 0.208 11 L C 2.370 179.355 176.870 0.191 0.000 1.095 11 L CA 1.074 56.045 54.840 0.218 0.000 0.770 11 L CB -0.693 41.461 42.059 0.158 0.000 0.914 11 L HN 0.387 nan 8.230 nan 0.000 0.439 12 N N -0.194 118.593 118.700 0.145 0.000 2.142 12 N HA -0.153 4.586 4.740 -0.001 0.000 0.186 12 N C 1.720 177.275 175.510 0.075 0.000 1.023 12 N CA 1.048 54.155 53.050 0.095 0.000 0.852 12 N CB -0.348 38.185 38.487 0.077 0.000 0.998 12 N HN 0.117 nan 8.380 nan 0.000 0.424 13 V N 0.225 120.211 119.914 0.119 0.000 3.129 13 V HA -0.012 4.107 4.120 -0.001 0.000 0.259 13 V C 1.655 177.745 176.094 -0.006 0.000 1.116 13 V CA 0.580 62.910 62.300 0.050 0.000 1.127 13 V CB -0.359 31.560 31.823 0.160 0.000 0.742 13 V HN 0.442 nan 8.190 nan 0.000 0.474 14 W N 0.754 122.014 121.300 -0.066 0.000 2.425 14 W HA -0.048 4.611 4.660 -0.000 0.000 0.277 14 W C 1.892 178.326 176.519 -0.142 0.000 1.231 14 W CA 1.019 58.301 57.345 -0.106 0.000 1.248 14 W CB -0.288 29.142 29.460 -0.049 0.000 1.117 14 W HN 0.435 nan 8.180 nan 0.000 0.568 15 G N 1.052 109.815 108.800 -0.062 0.000 2.462 15 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.220 15 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.220 15 G C 1.564 176.293 174.900 -0.285 0.000 1.121 15 G CA 0.694 45.709 45.100 -0.141 0.000 0.758 15 G HN 0.059 nan 8.290 nan 0.000 0.559 16 K N 0.261 120.422 120.400 -0.398 0.000 2.155 16 K HA 0.065 4.384 4.320 -0.001 0.000 0.203 16 K C 2.585 178.795 176.600 -0.650 0.000 1.052 16 K CA 0.471 56.451 56.287 -0.511 0.000 0.948 16 K CB -0.644 31.310 32.500 -0.909 0.000 0.728 16 K HN 0.307 nan 8.250 nan 0.000 0.448 17 V N 1.630 120.964 119.914 -0.966 0.000 2.358 17 V HA -0.175 3.945 4.120 -0.001 0.000 0.246 17 V C 2.023 177.613 176.094 -0.839 0.000 1.047 17 V CA 1.550 63.022 62.300 -1.380 0.000 1.035 17 V CB -0.398 30.342 31.823 -1.804 0.000 0.658 17 V HN 0.349 nan 8.190 nan 0.000 0.452 18 E N 0.348 120.148 120.200 -0.667 0.000 2.268 18 E HA -0.133 4.217 4.350 -0.001 0.000 0.195 18 E C 2.165 178.639 176.600 -0.210 0.000 0.995 18 E CA 1.035 57.235 56.400 -0.332 0.000 0.836 18 E CB -0.233 29.358 29.700 -0.182 0.000 0.763 18 E HN 0.604 nan 8.360 nan 0.000 0.491 19 A N 1.141 123.836 122.820 -0.208 0.000 2.168 19 A HA -0.111 4.209 4.320 -0.001 0.000 0.215 19 A C 0.812 178.362 177.584 -0.056 0.000 1.152 19 A CA 1.005 52.980 52.037 -0.103 0.000 0.716 19 A CB 0.281 19.234 19.000 -0.080 0.000 0.794 19 A HN 0.126 nan 8.150 nan 0.000 0.465 20 D N -1.668 118.692 120.400 -0.068 0.000 3.250 20 D HA 0.188 4.827 4.640 -0.001 0.000 0.252 20 D C 0.592 176.916 176.300 0.040 0.000 1.342 20 D CA -0.180 53.839 54.000 0.031 0.000 0.807 20 D CB -0.151 40.724 40.800 0.125 0.000 1.449 20 D HN -0.137 nan 8.370 nan 0.000 0.610 21 V N 1.119 120.995 119.914 -0.064 0.000 2.295 21 V HA -0.165 3.955 4.120 -0.001 0.000 0.246 21 V C 2.609 178.699 176.094 -0.006 0.000 1.049 21 V CA 2.319 64.566 62.300 -0.088 0.000 1.024 21 V CB -0.643 31.136 31.823 -0.073 0.000 0.648 21 V HN 0.542 nan 8.190 nan 0.000 0.447 22 A N 0.368 123.189 122.820 0.003 0.000 1.930 22 A HA -0.031 4.289 4.320 -0.001 0.000 0.217 22 A C 2.396 179.977 177.584 -0.005 0.000 1.175 22 A CA 1.751 53.789 52.037 0.001 0.000 0.627 22 A CB -1.092 17.909 19.000 0.001 0.000 0.815 22 A HN 0.528 nan 8.150 nan 0.000 0.443 23 G N -1.206 107.596 108.800 0.003 0.000 2.402 23 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.216 23 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.216 23 G C 1.375 176.220 174.900 -0.090 0.000 1.162 23 G CA 1.258 46.327 45.100 -0.051 0.000 0.777 23 G HN 0.668 nan 8.290 nan 0.000 0.539 24 H N 0.119 119.123 119.070 -0.111 0.000 2.357 24 H HA 0.059 4.614 4.556 -0.001 0.000 0.301 24 H C 2.813 178.070 175.328 -0.118 0.000 1.082 24 H CA 1.289 57.260 56.048 -0.128 0.000 1.342 24 H CB -0.341 29.316 29.762 -0.176 0.000 1.389 24 H HN 0.342 nan 8.280 nan 0.000 0.511 25 G N -0.056 108.756 108.800 0.020 0.000 2.402 25 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.216 25 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.216 25 G C 1.573 176.427 174.900 -0.078 0.000 1.162 25 G CA 0.719 45.804 45.100 -0.024 0.000 0.777 25 G HN 0.429 nan 8.290 nan 0.000 0.539 26 Q N 0.246 119.998 119.800 -0.080 0.000 2.050 26 Q HA -0.143 4.197 4.340 -0.001 0.000 0.202 26 Q C 2.353 178.262 176.000 -0.151 0.000 0.980 26 Q CA 1.689 57.419 55.803 -0.121 0.000 0.840 26 Q CB -0.197 28.481 28.738 -0.100 0.000 0.898 26 Q HN 0.631 nan 8.270 nan 0.000 0.424 27 E N -0.377 119.740 120.200 -0.138 0.000 2.150 27 E HA -0.143 4.206 4.350 -0.001 0.000 0.193 27 E C 2.109 178.618 176.600 -0.151 0.000 0.985 27 E CA 1.161 57.471 56.400 -0.150 0.000 0.814 27 E CB 0.110 29.708 29.700 -0.170 0.000 0.752 27 E HN 0.203 nan 8.360 nan 0.000 0.466 28 V N 1.557 121.392 119.914 -0.131 0.000 2.295 28 V HA -0.256 3.864 4.120 -0.001 0.000 0.246 28 V C 2.267 178.219 176.094 -0.235 0.000 1.049 28 V CA 1.486 63.708 62.300 -0.130 0.000 1.024 28 V CB -0.359 31.422 31.823 -0.070 0.000 0.648 28 V HN 0.297 nan 8.190 nan 0.000 0.447 29 L N -0.896 120.131 121.223 -0.326 0.000 2.141 29 L HA -0.121 4.219 4.340 -0.001 0.000 0.209 29 L C 2.316 178.715 176.870 -0.785 0.000 1.094 29 L CA 1.407 55.834 54.840 -0.688 0.000 0.763 29 L CB -0.396 41.287 42.059 -0.626 0.000 0.908 29 L HN 0.300 nan 8.230 nan 0.000 0.437 30 I N -0.805 119.529 120.570 -0.395 0.000 2.252 30 I HA -0.239 3.930 4.170 -0.001 0.000 0.245 30 I C 2.708 178.724 176.117 -0.168 0.000 1.102 30 I CA 0.823 61.995 61.300 -0.215 0.000 1.385 30 I CB -0.313 37.605 38.000 -0.138 0.000 1.064 30 I HN 0.239 nan 8.210 nan 0.000 0.414 31 R N 0.464 120.861 120.500 -0.171 0.000 2.096 31 R HA -0.134 4.205 4.340 -0.001 0.000 0.235 31 R C 2.189 178.432 176.300 -0.095 0.000 1.127 31 R CA 1.145 57.177 56.100 -0.113 0.000 0.968 31 R CB -1.045 29.203 30.300 -0.087 0.000 0.861 31 R HN 0.292 nan 8.270 nan 0.000 0.440 32 L N 0.093 121.219 121.223 -0.161 0.000 2.017 32 L HA -0.105 4.235 4.340 -0.001 0.000 0.208 32 L C 1.813 178.710 176.870 0.045 0.000 1.073 32 L CA 1.788 56.576 54.840 -0.087 0.000 0.745 32 L CB -0.483 41.443 42.059 -0.223 0.000 0.894 32 L HN -0.044 nan 8.230 nan 0.000 0.432 33 F N -0.434 119.494 119.950 -0.036 0.000 2.416 33 F HA 0.037 4.564 4.527 -0.001 0.000 0.296 33 F C 2.243 177.999 175.800 -0.073 0.000 1.099 33 F CA 0.553 58.522 58.000 -0.051 0.000 1.427 33 F CB -0.780 38.163 39.000 -0.095 0.000 1.079 33 F HN 0.062 nan 8.300 nan 0.000 0.536 34 K N -0.158 120.289 120.400 0.079 0.000 2.262 34 K HA 0.162 4.482 4.320 -0.001 0.000 0.200 34 K C 2.319 178.861 176.600 -0.096 0.000 1.049 34 K CA 0.908 57.189 56.287 -0.009 0.000 0.979 34 K CB -0.813 31.669 32.500 -0.031 0.000 0.773 34 K HN 0.300 nan 8.250 nan 0.000 0.474 35 G N 0.628 109.341 108.800 -0.146 0.000 2.396 35 G HA2 -0.110 3.849 3.960 -0.001 0.000 0.214 35 G HA3 -0.110 3.849 3.960 -0.001 0.000 0.214 35 G C 0.521 175.004 174.900 -0.695 0.000 1.166 35 G CA 0.350 45.218 45.100 -0.387 0.000 0.793 35 G HN 0.284 nan 8.290 nan 0.000 0.533 36 H N -0.035 118.926 119.070 -0.182 0.000 2.607 36 H HA 0.216 4.772 4.556 -0.001 0.000 0.248 36 H C -1.985 173.305 175.328 -0.063 0.000 1.355 36 H CA -1.402 54.498 56.048 -0.247 0.000 1.524 36 H CB 2.040 31.454 29.762 -0.580 0.000 1.563 36 H HN 0.101 nan 8.280 nan 0.000 0.509 37 P HA -0.233 nan 4.420 nan 0.000 0.217 37 P C 1.779 179.121 177.300 0.070 0.000 1.148 37 P CA 1.300 64.427 63.100 0.047 0.000 0.828 37 P CB 0.430 32.135 31.700 0.009 0.000 0.783 38 E N -0.124 120.134 120.200 0.097 0.000 2.204 38 E HA -0.164 4.185 4.350 -0.001 0.000 0.194 38 E C 1.507 178.192 176.600 0.142 0.000 0.989 38 E CA 2.002 58.485 56.400 0.139 0.000 0.824 38 E CB -1.736 28.098 29.700 0.223 0.000 0.756 38 E HN 0.328 nan 8.360 nan 0.000 0.477 39 T N -0.011 114.577 114.554 0.056 0.000 2.788 39 T HA -0.151 4.198 4.350 -0.001 0.000 0.268 39 T C 1.985 176.897 174.700 0.353 0.000 1.044 39 T CA 1.128 63.292 62.100 0.107 0.000 1.139 39 T CB -0.491 68.475 68.868 0.163 0.000 0.867 39 T HN 0.133 nan 8.240 nan 0.000 0.454 40 L N 1.859 123.172 121.223 0.149 0.000 2.187 40 L HA 0.013 4.352 4.340 -0.001 0.000 0.213 40 L C 2.290 179.177 176.870 0.029 0.000 1.100 40 L CA 1.598 56.299 54.840 -0.231 0.000 0.765 40 L CB -0.791 40.961 42.059 -0.512 0.000 0.904 40 L HN 0.374 nan 8.230 nan 0.000 0.437 41 E N -0.964 119.290 120.200 0.090 0.000 2.338 41 E HA -0.153 4.197 4.350 -0.001 0.000 0.197 41 E C 1.447 178.110 176.600 0.106 0.000 1.007 41 E CA 0.407 56.859 56.400 0.087 0.000 0.849 41 E CB -0.023 29.735 29.700 0.096 0.000 0.774 41 E HN 0.367 nan 8.360 nan 0.000 0.506 42 K N 0.230 120.721 120.400 0.152 0.000 2.459 42 K HA 0.041 4.361 4.320 -0.001 0.000 0.193 42 K C -0.158 176.318 176.600 -0.207 0.000 1.030 42 K CA 0.367 56.645 56.287 -0.016 0.000 1.026 42 K CB 0.137 32.609 32.500 -0.047 0.000 0.809 42 K HN 0.080 nan 8.250 nan 0.000 0.504 43 F N 1.614 121.552 119.950 -0.021 0.000 2.293 43 F HA 0.176 4.703 4.527 -0.001 0.000 0.370 43 F C 1.028 176.723 175.800 -0.174 0.000 1.090 43 F CA -0.838 57.093 58.000 -0.115 0.000 1.133 43 F CB 1.059 40.039 39.000 -0.034 0.000 1.360 43 F HN -0.157 nan 8.300 nan 0.000 0.489 44 D N 1.568 121.938 120.400 -0.050 0.000 2.149 44 D HA -0.159 4.481 4.640 -0.001 0.000 0.198 44 D C 1.914 178.194 176.300 -0.034 0.000 0.990 44 D CA 1.357 55.337 54.000 -0.033 0.000 0.839 44 D CB 0.154 40.933 40.800 -0.035 0.000 0.948 44 D HN 0.475 nan 8.370 nan 0.000 0.460 45 K N -0.592 119.699 120.400 -0.181 0.000 2.362 45 K HA -0.053 4.267 4.320 -0.001 0.000 0.200 45 K C 0.656 177.097 176.600 -0.265 0.000 1.046 45 K CA 0.519 56.672 56.287 -0.225 0.000 0.952 45 K CB 0.120 32.249 32.500 -0.619 0.000 0.753 45 K HN 0.096 nan 8.250 nan 0.000 0.466 46 F N 0.563 120.400 119.950 -0.188 0.000 2.654 46 F HA 0.178 4.704 4.527 -0.001 0.000 0.303 46 F C 1.137 176.539 175.800 -0.664 0.000 1.099 46 F CA -0.451 57.276 58.000 -0.455 0.000 1.270 46 F CB 0.242 39.036 39.000 -0.342 0.000 1.024 46 F HN -0.180 nan 8.300 nan 0.000 0.548 47 K N 0.210 120.305 120.400 -0.508 0.000 1.991 47 K HA -0.205 4.115 4.320 -0.001 0.000 0.212 47 K C 1.667 178.086 176.600 -0.300 0.000 1.049 47 K CA 1.971 58.080 56.287 -0.297 0.000 0.932 47 K CB -1.188 31.276 32.500 -0.060 0.000 0.717 47 K HN 0.388 nan 8.250 nan 0.000 0.441 48 H N 1.481 120.568 119.070 0.028 0.000 2.538 48 H HA -0.090 4.466 4.556 -0.001 0.000 0.295 48 H C 0.770 176.110 175.328 0.019 0.000 1.095 48 H CA 0.555 56.617 56.048 0.024 0.000 1.216 48 H CB -1.221 28.561 29.762 0.033 0.000 1.355 48 H HN 0.142 nan 8.280 nan 0.000 0.567 49 L N 2.103 123.267 121.223 -0.098 0.000 2.325 49 L HA 0.127 4.467 4.340 -0.001 0.000 0.284 49 L C 0.823 177.661 176.870 -0.053 0.000 1.089 49 L CA -0.295 54.518 54.840 -0.046 0.000 0.836 49 L CB 0.742 42.749 42.059 -0.085 0.000 1.184 49 L HN -0.110 nan 8.230 nan 0.000 0.444 50 K N 1.409 121.799 120.400 -0.016 0.000 2.374 50 K HA 0.171 4.491 4.320 -0.001 0.000 0.196 50 K C 0.364 176.953 176.600 -0.019 0.000 1.023 50 K CA 0.098 56.375 56.287 -0.016 0.000 1.103 50 K CB 0.426 32.928 32.500 0.003 0.000 0.848 50 K HN 0.711 nan 8.250 nan 0.000 0.528 51 S N -1.599 114.089 115.700 -0.020 0.000 2.588 51 S HA 0.223 4.693 4.470 -0.001 0.000 0.269 51 S C 0.758 175.345 174.600 -0.022 0.000 1.157 51 S CA -0.819 57.369 58.200 -0.019 0.000 0.824 51 S CB 2.027 65.219 63.200 -0.014 0.000 1.126 51 S HN 0.058 nan 8.310 nan 0.000 0.464 52 E N 0.458 120.645 120.200 -0.023 0.000 2.110 52 E HA -0.194 4.155 4.350 -0.001 0.000 0.193 52 E C 0.682 177.264 176.600 -0.031 0.000 0.988 52 E CA 1.723 58.107 56.400 -0.027 0.000 0.804 52 E CB -0.213 29.468 29.700 -0.032 0.000 0.745 52 E HN 0.651 nan 8.360 nan 0.000 0.458 53 D N 0.623 121.007 120.400 -0.026 0.000 2.144 53 D HA -0.148 4.491 4.640 -0.001 0.000 0.199 53 D C 1.670 177.958 176.300 -0.020 0.000 0.984 53 D CA 1.041 55.027 54.000 -0.024 0.000 0.834 53 D CB -0.095 40.694 40.800 -0.018 0.000 0.955 53 D HN 0.387 nan 8.370 nan 0.000 0.465 54 E N -0.073 120.119 120.200 -0.014 0.000 2.106 54 E HA -0.076 4.273 4.350 -0.001 0.000 0.192 54 E C 2.199 178.786 176.600 -0.021 0.000 0.984 54 E CA 0.552 56.948 56.400 -0.005 0.000 0.806 54 E CB -0.038 29.667 29.700 0.008 0.000 0.750 54 E HN 0.268 nan 8.360 nan 0.000 0.458 55 M N 0.640 120.216 119.600 -0.040 0.000 2.117 55 M HA -0.174 4.305 4.480 -0.001 0.000 0.262 55 M C 2.084 178.337 176.300 -0.078 0.000 1.065 55 M CA 1.462 56.718 55.300 -0.073 0.000 1.114 55 M CB -0.120 32.449 32.600 -0.053 0.000 1.361 55 M HN -0.058 nan 8.290 nan 0.000 0.408 56 K N 0.193 120.558 120.400 -0.059 0.000 2.097 56 K HA -0.089 4.230 4.320 -0.001 0.000 0.206 56 K C 1.911 178.484 176.600 -0.044 0.000 1.049 56 K CA 1.440 57.692 56.287 -0.058 0.000 0.933 56 K CB -0.217 32.253 32.500 -0.051 0.000 0.717 56 K HN 0.304 nan 8.250 nan 0.000 0.442 57 A N 0.906 123.709 122.820 -0.029 0.000 2.169 57 A HA -0.011 4.308 4.320 -0.001 0.000 0.212 57 A C 1.115 178.697 177.584 -0.003 0.000 1.153 57 A CA 0.175 52.204 52.037 -0.013 0.000 0.756 57 A CB 0.032 19.032 19.000 -0.001 0.000 0.813 57 A HN 0.163 nan 8.150 nan 0.000 0.471 58 S N 0.912 116.606 115.700 -0.011 0.000 2.443 58 S HA 0.102 4.571 4.470 -0.001 0.000 0.284 58 S C 1.170 175.782 174.600 0.020 0.000 1.206 58 S CA 0.229 58.438 58.200 0.016 0.000 1.074 58 S CB 0.148 63.340 63.200 -0.014 0.000 0.963 58 S HN 0.628 nan 8.310 nan 0.000 0.501 59 E N 3.217 123.448 120.200 0.052 0.000 2.208 59 E HA -0.141 4.208 4.350 -0.001 0.000 0.193 59 E C 0.507 177.163 176.600 0.094 0.000 0.988 59 E CA 0.919 57.351 56.400 0.054 0.000 0.828 59 E CB -0.151 29.579 29.700 0.051 0.000 0.763 59 E HN 0.573 nan 8.360 nan 0.000 0.478 60 D N 1.268 121.764 120.400 0.160 0.000 2.178 60 D HA -0.098 4.542 4.640 -0.001 0.000 0.202 60 D C 2.006 178.490 176.300 0.306 0.000 0.974 60 D CA 0.544 54.707 54.000 0.271 0.000 0.841 60 D CB -0.138 40.885 40.800 0.371 0.000 0.953 60 D HN 0.198 nan 8.370 nan 0.000 0.478 61 L N 0.688 121.933 121.223 0.037 0.000 2.017 61 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 61 L C 2.257 179.079 176.870 -0.081 0.000 1.073 61 L CA 1.455 56.076 54.840 -0.364 0.000 0.745 61 L CB -0.058 41.634 42.059 -0.611 0.000 0.894 61 L HN -0.098 nan 8.230 nan 0.000 0.432 62 K N -0.067 120.310 120.400 -0.039 0.000 2.063 62 K HA -0.233 4.086 4.320 -0.001 0.000 0.208 62 K C 2.129 178.751 176.600 0.038 0.000 1.048 62 K CA 1.656 57.933 56.287 -0.016 0.000 0.928 62 K CB -0.001 32.490 32.500 -0.015 0.000 0.713 62 K HN 0.266 nan 8.250 nan 0.000 0.442 63 K N -0.829 119.625 120.400 0.091 0.000 2.057 63 K HA -0.206 4.114 4.320 -0.001 0.000 0.207 63 K C 2.193 178.885 176.600 0.154 0.000 1.049 63 K CA 1.703 58.060 56.287 0.116 0.000 0.931 63 K CB -0.260 32.327 32.500 0.145 0.000 0.714 63 K HN 0.287 nan 8.250 nan 0.000 0.440 64 H N -0.085 119.078 119.070 0.155 0.000 2.428 64 H HA 0.004 4.559 4.556 -0.001 0.000 0.296 64 H C 1.923 177.324 175.328 0.122 0.000 1.062 64 H CA 1.490 57.659 56.048 0.201 0.000 1.350 64 H CB -0.220 29.778 29.762 0.393 0.000 1.403 64 H HN 0.259 nan 8.280 nan 0.000 0.533 65 G N -0.008 108.810 108.800 0.029 0.000 2.408 65 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.217 65 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.217 65 G C 1.731 176.604 174.900 -0.044 0.000 1.150 65 G CA 0.608 45.681 45.100 -0.044 0.000 0.776 65 G HN 0.486 nan 8.290 nan 0.000 0.542 66 N N 0.324 119.012 118.700 -0.019 0.000 2.069 66 N HA -0.145 4.595 4.740 -0.001 0.000 0.191 66 N C 2.128 177.628 175.510 -0.016 0.000 1.031 66 N CA 1.899 54.946 53.050 -0.006 0.000 0.852 66 N CB -0.267 38.228 38.487 0.013 0.000 1.018 66 N HN 0.201 nan 8.380 nan 0.000 0.423 67 T N 0.774 115.298 114.554 -0.050 0.000 2.759 67 T HA -0.078 4.271 4.350 -0.001 0.000 0.269 67 T C 2.026 176.680 174.700 -0.077 0.000 1.042 67 T CA 0.979 63.042 62.100 -0.061 0.000 1.140 67 T CB -0.187 68.618 68.868 -0.105 0.000 0.864 67 T HN 0.057 nan 8.240 nan 0.000 0.455 68 V N 1.268 121.098 119.914 -0.140 0.000 2.270 68 V HA -0.075 4.045 4.120 -0.001 0.000 0.245 68 V C 2.431 178.527 176.094 0.003 0.000 1.043 68 V CA 1.486 63.745 62.300 -0.069 0.000 1.014 68 V CB -0.509 31.280 31.823 -0.057 0.000 0.645 68 V HN 0.449 nan 8.190 nan 0.000 0.447 69 L N -0.656 120.589 121.223 0.037 0.000 2.240 69 L HA -0.097 4.242 4.340 -0.001 0.000 0.211 69 L C 2.565 179.551 176.870 0.194 0.000 1.106 69 L CA 1.378 56.312 54.840 0.157 0.000 0.793 69 L CB -0.874 41.269 42.059 0.139 0.000 0.927 69 L HN 0.356 nan 8.230 nan 0.000 0.446 70 T N 0.208 114.822 114.554 0.101 0.000 2.746 70 T HA -0.158 4.191 4.350 -0.001 0.000 0.267 70 T C 2.030 176.768 174.700 0.064 0.000 1.039 70 T CA 1.394 63.554 62.100 0.101 0.000 1.142 70 T CB -0.102 68.800 68.868 0.057 0.000 0.866 70 T HN 0.444 nan 8.240 nan 0.000 0.444 71 A N 1.143 123.980 122.820 0.029 0.000 1.898 71 A HA 0.037 4.356 4.320 -0.001 0.000 0.216 71 A C 2.221 179.758 177.584 -0.079 0.000 1.181 71 A CA 1.140 53.175 52.037 -0.004 0.000 0.620 71 A CB -0.772 18.238 19.000 0.017 0.000 0.819 71 A HN 0.411 nan 8.150 nan 0.000 0.442 72 L N 0.262 121.416 121.223 -0.116 0.000 2.046 72 L HA -0.036 4.303 4.340 -0.001 0.000 0.208 72 L C 2.375 178.976 176.870 -0.448 0.000 1.077 72 L CA 2.304 56.954 54.840 -0.317 0.000 0.747 72 L CB -1.014 40.854 42.059 -0.318 0.000 0.896 72 L HN 0.303 nan 8.230 nan 0.000 0.432 73 G N -1.065 107.552 108.800 -0.306 0.000 2.440 73 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.218 73 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.218 73 G C 1.532 176.253 174.900 -0.298 0.000 1.154 73 G CA 0.609 45.424 45.100 -0.476 0.000 0.767 73 G HN 0.601 nan 8.290 nan 0.000 0.552 74 G N 0.931 109.650 108.800 -0.135 0.000 2.442 74 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.219 74 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.219 74 G C 1.762 176.592 174.900 -0.118 0.000 1.141 74 G CA 0.847 45.895 45.100 -0.087 0.000 0.763 74 G HN 0.459 nan 8.290 nan 0.000 0.554 75 I N 0.249 120.725 120.570 -0.157 0.000 2.163 75 I HA -0.092 4.078 4.170 -0.001 0.000 0.240 75 I C 2.685 178.710 176.117 -0.154 0.000 1.081 75 I CA 0.696 61.918 61.300 -0.131 0.000 1.353 75 I CB -0.233 37.663 38.000 -0.173 0.000 1.054 75 I HN 0.111 nan 8.210 nan 0.000 0.407 76 L N 0.454 121.490 121.223 -0.313 0.000 2.131 76 L HA -0.191 4.149 4.340 -0.001 0.000 0.210 76 L C 2.381 179.082 176.870 -0.282 0.000 1.092 76 L CA 1.342 56.016 54.840 -0.277 0.000 0.759 76 L CB -0.583 41.169 42.059 -0.510 0.000 0.903 76 L HN 0.186 nan 8.230 nan 0.000 0.435 77 K N -0.125 120.114 120.400 -0.268 0.000 2.362 77 K HA -0.106 4.214 4.320 -0.001 0.000 0.200 77 K C 1.647 178.111 176.600 -0.226 0.000 1.046 77 K CA 0.619 56.788 56.287 -0.198 0.000 0.952 77 K CB 0.092 32.520 32.500 -0.119 0.000 0.753 77 K HN 0.099 nan 8.250 nan 0.000 0.466 78 K N 1.192 121.454 120.400 -0.229 0.000 2.444 78 K HA 0.050 4.369 4.320 -0.001 0.000 0.193 78 K C 0.313 176.647 176.600 -0.444 0.000 1.024 78 K CA 0.310 56.468 56.287 -0.215 0.000 1.077 78 K CB 0.142 32.597 32.500 -0.075 0.000 0.833 78 K HN 0.161 nan 8.250 nan 0.000 0.517 79 K N -1.352 118.566 120.400 -0.803 0.000 1.867 79 K HA -0.252 4.068 4.320 -0.001 0.000 0.140 79 K C 1.192 177.058 176.600 -1.222 0.000 1.408 79 K CA 1.417 56.567 56.287 -1.895 0.000 0.461 79 K CB -1.684 29.746 32.500 -1.784 0.000 0.594 79 K HN 0.350 nan 8.250 nan 0.000 0.888 80 G N 1.129 109.367 108.800 -0.938 0.000 3.094 80 G HA2 -0.033 3.927 3.960 -0.001 0.000 0.208 80 G HA3 -0.033 3.927 3.960 -0.001 0.000 0.208 80 G C -0.204 174.145 174.900 -0.918 0.000 1.189 80 G CA 0.702 45.436 45.100 -0.610 0.000 0.856 80 G HN 0.473 nan 8.290 nan 0.000 0.510 81 H N -1.096 117.731 119.070 -0.405 0.000 2.600 81 H HA 0.187 4.742 4.556 -0.001 0.000 0.224 81 H C 0.225 175.458 175.328 -0.158 0.000 1.413 81 H CA -0.637 55.257 56.048 -0.257 0.000 1.401 81 H CB 0.056 29.717 29.762 -0.169 0.000 1.772 81 H HN 0.594 nan 8.280 nan 0.000 0.528 82 H N -0.700 118.378 119.070 0.014 0.000 2.512 82 H HA 0.194 4.749 4.556 -0.001 0.000 0.276 82 H C 0.146 175.494 175.328 0.034 0.000 1.126 82 H CA -0.256 55.795 56.048 0.005 0.000 1.060 82 H CB 0.546 30.302 29.762 -0.011 0.000 1.646 82 H HN 0.291 nan 8.280 nan 0.000 0.571 83 E N 2.072 122.411 120.200 0.231 0.000 2.085 83 E HA -0.133 4.217 4.350 -0.001 0.000 0.194 83 E C 2.427 179.100 176.600 0.122 0.000 0.994 83 E CA 1.557 58.068 56.400 0.185 0.000 0.801 83 E CB -0.096 29.674 29.700 0.116 0.000 0.743 83 E HN 0.587 nan 8.360 nan 0.000 0.453 84 A N 0.818 123.693 122.820 0.092 0.000 1.972 84 A HA -0.200 4.120 4.320 -0.001 0.000 0.219 84 A C 1.829 179.452 177.584 0.064 0.000 1.169 84 A CA 1.594 53.669 52.037 0.064 0.000 0.635 84 A CB -0.343 18.684 19.000 0.045 0.000 0.810 84 A HN 0.129 nan 8.150 nan 0.000 0.446 85 E N -0.644 119.599 120.200 0.073 0.000 2.170 85 E HA 0.040 4.389 4.350 -0.001 0.000 0.191 85 E C 1.859 178.493 176.600 0.057 0.000 0.981 85 E CA 0.575 57.008 56.400 0.056 0.000 0.830 85 E CB -0.196 29.529 29.700 0.042 0.000 0.775 85 E HN 0.596 nan 8.360 nan 0.000 0.470 86 L N 0.241 121.499 121.223 0.059 0.000 2.095 86 L HA -0.121 4.218 4.340 -0.001 0.000 0.204 86 L C 1.953 178.857 176.870 0.057 0.000 1.080 86 L CA 1.196 56.056 54.840 0.034 0.000 0.759 86 L CB -0.300 41.736 42.059 -0.039 0.000 0.914 86 L HN 0.139 nan 8.230 nan 0.000 0.439 87 T N 0.986 115.580 114.554 0.067 0.000 2.597 87 T HA -0.154 4.195 4.350 -0.001 0.000 0.267 87 T C -0.679 174.063 174.700 0.069 0.000 1.053 87 T CA 2.116 64.256 62.100 0.066 0.000 1.165 87 T CB -1.393 67.511 68.868 0.061 0.000 0.863 87 T HN 0.347 nan 8.240 nan 0.000 0.427 88 P HA -0.021 nan 4.420 nan 0.000 0.218 88 P C 1.644 179.015 177.300 0.118 0.000 1.148 88 P CA 0.808 63.955 63.100 0.078 0.000 0.822 88 P CB -0.172 31.572 31.700 0.074 0.000 0.784 89 L N -0.596 120.709 121.223 0.136 0.000 2.131 89 L HA 0.054 4.394 4.340 -0.001 0.000 0.206 89 L C 2.456 179.461 176.870 0.225 0.000 1.087 89 L CA 1.557 56.519 54.840 0.205 0.000 0.767 89 L CB -1.256 40.877 42.059 0.124 0.000 0.917 89 L HN -0.125 nan 8.230 nan 0.000 0.441 90 A N -1.197 121.708 122.820 0.143 0.000 1.898 90 A HA -0.231 4.089 4.320 -0.001 0.000 0.216 90 A C 2.170 179.778 177.584 0.040 0.000 1.181 90 A CA 1.637 53.783 52.037 0.181 0.000 0.620 90 A CB -0.487 18.616 19.000 0.172 0.000 0.819 90 A HN 0.581 nan 8.150 nan 0.000 0.442 91 Q N 0.045 119.864 119.800 0.032 0.000 2.030 91 Q HA -0.184 4.156 4.340 -0.001 0.000 0.204 91 Q C 2.558 178.494 176.000 -0.108 0.000 0.986 91 Q CA 2.287 58.066 55.803 -0.040 0.000 0.843 91 Q CB -0.319 28.418 28.738 -0.001 0.000 0.904 91 Q HN 0.845 nan 8.270 nan 0.000 0.420 92 S N -0.376 115.304 115.700 -0.032 0.000 2.383 92 S HA -0.172 4.298 4.470 -0.001 0.000 0.227 92 S C 1.550 175.942 174.600 -0.347 0.000 1.026 92 S CA 1.283 59.362 58.200 -0.202 0.000 0.981 92 S CB -0.334 62.815 63.200 -0.086 0.000 0.818 92 S HN 0.401 nan 8.310 nan 0.000 0.472 93 H N 1.566 120.603 119.070 -0.054 0.000 2.403 93 H HA 0.440 4.995 4.556 -0.001 0.000 0.298 93 H C 2.467 177.663 175.328 -0.220 0.000 1.059 93 H CA 1.151 57.234 56.048 0.057 0.000 1.363 93 H CB -0.497 29.415 29.762 0.250 0.000 1.410 93 H HN 0.571 nan 8.280 nan 0.000 0.528 94 A N 0.071 122.584 122.820 -0.512 0.000 1.968 94 A HA -0.118 4.202 4.320 -0.001 0.000 0.217 94 A C 2.271 179.223 177.584 -1.054 0.000 1.169 94 A CA 1.852 53.140 52.037 -1.249 0.000 0.638 94 A CB -0.622 17.253 19.000 -1.875 0.000 0.812 94 A HN 0.573 nan 8.150 nan 0.000 0.446 95 T N -2.125 112.033 114.554 -0.659 0.000 3.401 95 T HA 0.055 4.404 4.350 -0.001 0.000 0.225 95 T C 1.804 176.299 174.700 -0.343 0.000 0.961 95 T CA 0.777 62.609 62.100 -0.446 0.000 1.429 95 T CB -0.474 68.252 68.868 -0.237 0.000 1.213 95 T HN 0.354 nan 8.240 nan 0.000 0.440 96 K N 0.939 121.112 120.400 -0.378 0.000 2.032 96 K HA -0.133 4.186 4.320 -0.001 0.000 0.209 96 K C 2.294 178.678 176.600 -0.361 0.000 1.048 96 K CA 1.659 57.714 56.287 -0.388 0.000 0.927 96 K CB -0.448 31.764 32.500 -0.480 0.000 0.712 96 K HN 0.538 nan 8.250 nan 0.000 0.441 97 H N 0.647 119.564 119.070 -0.254 0.000 2.548 97 H HA 0.182 4.738 4.556 -0.001 0.000 0.265 97 H C -0.013 175.197 175.328 -0.197 0.000 0.969 97 H CA 0.193 56.081 56.048 -0.267 0.000 1.155 97 H CB 0.163 29.673 29.762 -0.420 0.000 1.394 97 H HN 0.131 nan 8.280 nan 0.000 0.570 98 K N 0.807 121.138 120.400 -0.114 0.000 3.257 98 K HA -0.128 4.191 4.320 -0.001 0.000 0.270 98 K C -0.789 175.780 176.600 -0.051 0.000 0.984 98 K CA 0.136 56.357 56.287 -0.110 0.000 0.739 98 K CB -1.046 31.403 32.500 -0.084 0.000 1.351 98 K HN 0.159 nan 8.250 nan 0.000 0.463 99 I N 1.637 122.220 120.570 0.022 0.000 2.321 99 I HA 0.233 4.403 4.170 -0.001 0.000 0.291 99 I C -1.534 174.617 176.117 0.058 0.000 0.998 99 I CA -2.743 58.611 61.300 0.090 0.000 1.227 99 I CB 0.375 38.547 38.000 0.287 0.000 1.368 99 I HN -0.019 nan 8.210 nan 0.000 0.466 100 P HA 0.135 nan 4.420 nan 0.000 0.274 100 P C 1.182 178.369 177.300 -0.188 0.000 1.231 100 P CA -0.275 62.704 63.100 -0.202 0.000 0.790 100 P CB 1.500 32.927 31.700 -0.455 0.000 0.951 101 V N 2.045 121.821 119.914 -0.229 0.000 2.392 101 V HA -0.251 3.868 4.120 -0.001 0.000 0.249 101 V C 2.556 178.515 176.094 -0.226 0.000 1.059 101 V CA 2.151 64.269 62.300 -0.303 0.000 1.051 101 V CB -1.009 30.622 31.823 -0.318 0.000 0.658 101 V HN 0.757 nan 8.190 nan 0.000 0.455 102 K N -0.769 119.492 120.400 -0.231 0.000 2.147 102 K HA -0.225 4.095 4.320 -0.001 0.000 0.205 102 K C 2.057 178.400 176.600 -0.427 0.000 1.049 102 K CA 1.799 57.902 56.287 -0.307 0.000 0.936 102 K CB -0.322 32.006 32.500 -0.287 0.000 0.722 102 K HN 0.465 nan 8.250 nan 0.000 0.446 103 Y N 1.511 121.543 120.300 -0.447 0.000 2.373 103 Y HA -0.033 4.517 4.550 -0.001 0.000 0.293 103 Y C 2.198 178.010 175.900 -0.147 0.000 1.129 103 Y CA 0.351 58.245 58.100 -0.344 0.000 1.226 103 Y CB -0.453 37.983 38.460 -0.039 0.000 1.000 103 Y HN -0.022 nan 8.280 nan 0.000 0.549 104 L N -0.529 120.715 121.223 0.035 0.000 2.131 104 L HA -0.213 4.127 4.340 -0.001 0.000 0.210 104 L C 2.096 178.990 176.870 0.041 0.000 1.092 104 L CA 1.449 56.322 54.840 0.056 0.000 0.759 104 L CB -0.506 41.536 42.059 -0.028 0.000 0.903 104 L HN 0.180 nan 8.230 nan 0.000 0.435 105 E N -0.291 119.869 120.200 -0.067 0.000 2.106 105 E HA -0.176 4.174 4.350 -0.001 0.000 0.192 105 E C 2.140 178.808 176.600 0.114 0.000 0.984 105 E CA 1.015 57.411 56.400 -0.006 0.000 0.806 105 E CB -0.045 29.615 29.700 -0.068 0.000 0.750 105 E HN 0.306 nan 8.360 nan 0.000 0.458 106 F N 0.601 120.513 119.950 -0.064 0.000 2.134 106 F HA -0.114 4.413 4.527 -0.001 0.000 0.299 106 F C 2.256 178.038 175.800 -0.030 0.000 1.097 106 F CA 0.580 58.469 58.000 -0.185 0.000 1.264 106 F CB -0.724 38.006 39.000 -0.450 0.000 1.001 106 F HN 0.027 nan 8.300 nan 0.000 0.479 107 I N -1.013 119.679 120.570 0.203 0.000 2.546 107 I HA -0.220 3.950 4.170 -0.001 0.000 0.255 107 I C 2.199 178.388 176.117 0.120 0.000 1.163 107 I CA 0.671 62.057 61.300 0.143 0.000 1.457 107 I CB -0.184 37.902 38.000 0.144 0.000 1.092 107 I HN -0.015 nan 8.210 nan 0.000 0.434 108 S N 0.611 116.393 115.700 0.136 0.000 2.356 108 S HA -0.204 4.265 4.470 -0.001 0.000 0.223 108 S C 1.766 176.439 174.600 0.122 0.000 1.032 108 S CA 1.385 59.657 58.200 0.121 0.000 1.005 108 S CB -0.256 63.023 63.200 0.132 0.000 0.867 108 S HN 0.507 nan 8.310 nan 0.000 0.449 109 E N 1.133 121.418 120.200 0.142 0.000 2.085 109 E HA -0.163 4.187 4.350 -0.001 0.000 0.194 109 E C 2.352 179.019 176.600 0.112 0.000 0.994 109 E CA 1.154 57.639 56.400 0.141 0.000 0.801 109 E CB -0.261 29.550 29.700 0.184 0.000 0.743 109 E HN 0.517 nan 8.360 nan 0.000 0.453 110 A N 1.045 123.924 122.820 0.099 0.000 1.930 110 A HA -0.144 4.176 4.320 -0.001 0.000 0.217 110 A C 2.148 179.748 177.584 0.027 0.000 1.175 110 A CA 0.903 52.969 52.037 0.048 0.000 0.627 110 A CB -0.480 18.531 19.000 0.018 0.000 0.815 110 A HN 0.124 nan 8.150 nan 0.000 0.443 111 I N 0.067 120.666 120.570 0.049 0.000 2.179 111 I HA -0.230 3.939 4.170 -0.001 0.000 0.242 111 I C 2.183 178.319 176.117 0.031 0.000 1.088 111 I CA 0.928 62.255 61.300 0.044 0.000 1.357 111 I CB -0.243 37.801 38.000 0.074 0.000 1.051 111 I HN 0.250 nan 8.210 nan 0.000 0.409 112 I N 0.504 121.125 120.570 0.085 0.000 2.208 112 I HA -0.307 3.862 4.170 -0.001 0.000 0.245 112 I C 2.532 178.707 176.117 0.096 0.000 1.097 112 I CA 1.748 63.133 61.300 0.142 0.000 1.363 112 I CB -1.342 36.795 38.000 0.227 0.000 1.051 112 I HN 0.402 nan 8.210 nan 0.000 0.413 113 Q N 0.203 120.046 119.800 0.072 0.000 2.135 113 Q HA -0.162 4.177 4.340 -0.001 0.000 0.204 113 Q C 2.438 178.427 176.000 -0.018 0.000 0.981 113 Q CA 1.447 57.274 55.803 0.040 0.000 0.856 113 Q CB -0.154 28.597 28.738 0.021 0.000 0.902 113 Q HN 0.369 nan 8.270 nan 0.000 0.425 114 V N 0.907 120.791 119.914 -0.051 0.000 2.358 114 V HA -0.252 3.867 4.120 -0.001 0.000 0.246 114 V C 2.150 178.161 176.094 -0.138 0.000 1.047 114 V CA 1.504 63.746 62.300 -0.097 0.000 1.035 114 V CB -0.484 31.292 31.823 -0.079 0.000 0.658 114 V HN 0.348 nan 8.190 nan 0.000 0.452 115 L N -0.323 120.792 121.223 -0.180 0.000 2.046 115 L HA -0.230 4.110 4.340 -0.001 0.000 0.208 115 L C 2.651 179.335 176.870 -0.309 0.000 1.077 115 L CA 1.787 56.416 54.840 -0.350 0.000 0.747 115 L CB -0.582 40.883 42.059 -0.990 0.000 0.896 115 L HN 0.364 nan 8.230 nan 0.000 0.432 116 Q N -0.305 119.434 119.800 -0.101 0.000 2.079 116 Q HA -0.193 4.146 4.340 -0.001 0.000 0.200 116 Q C 2.380 178.395 176.000 0.025 0.000 0.974 116 Q CA 2.184 58.100 55.803 0.188 0.000 0.840 116 Q CB -0.266 28.627 28.738 0.257 0.000 0.898 116 Q HN 0.307 nan 8.270 nan 0.000 0.430 117 S N -0.698 114.967 115.700 -0.059 0.000 2.368 117 S HA -0.101 4.369 4.470 -0.001 0.000 0.224 117 S C 1.591 176.073 174.600 -0.196 0.000 1.029 117 S CA 1.374 59.511 58.200 -0.105 0.000 0.988 117 S CB -0.074 63.061 63.200 -0.108 0.000 0.838 117 S HN 0.459 nan 8.310 nan 0.000 0.462 118 K N -0.580 119.611 120.400 -0.349 0.000 2.262 118 K HA 0.086 4.406 4.320 -0.001 0.000 0.200 118 K C 0.194 176.295 176.600 -0.833 0.000 1.049 118 K CA 0.649 56.557 56.287 -0.632 0.000 0.979 118 K CB 0.065 32.023 32.500 -0.904 0.000 0.773 118 K HN 0.483 nan 8.250 nan 0.000 0.474 119 H N -0.243 118.816 119.070 -0.018 0.000 2.624 119 H HA 0.171 4.727 4.556 -0.001 0.000 0.233 119 H C -2.180 173.206 175.328 0.097 0.000 1.376 119 H CA -1.760 54.303 56.048 0.026 0.000 1.137 119 H CB 0.578 30.353 29.762 0.020 0.000 1.867 119 H HN 0.030 nan 8.280 nan 0.000 0.547 120 P HA -0.151 nan 4.420 nan 0.000 0.216 120 P C 1.879 179.257 177.300 0.130 0.000 1.150 120 P CA 1.506 64.681 63.100 0.124 0.000 0.843 120 P CB -0.007 31.726 31.700 0.056 0.000 0.787 121 G N -0.272 108.593 108.800 0.108 0.000 2.408 121 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.217 121 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.217 121 G C 1.347 176.314 174.900 0.112 0.000 1.150 121 G CA 0.650 45.805 45.100 0.090 0.000 0.776 121 G HN 0.207 nan 8.290 nan 0.000 0.542 122 D N -0.907 119.591 120.400 0.163 0.000 2.348 122 D HA 0.050 4.689 4.640 -0.001 0.000 0.211 122 D C -0.134 176.311 176.300 0.241 0.000 0.998 122 D CA -0.039 54.057 54.000 0.160 0.000 0.873 122 D CB 0.287 41.167 40.800 0.133 0.000 0.925 122 D HN 0.240 nan 8.370 nan 0.000 0.524 123 F N 1.574 121.569 119.950 0.075 0.000 2.434 123 F HA 0.429 4.956 4.527 -0.001 0.000 0.316 123 F C 0.738 176.565 175.800 0.045 0.000 1.222 123 F CA -0.916 57.125 58.000 0.069 0.000 1.207 123 F CB 0.166 39.228 39.000 0.102 0.000 1.466 123 F HN -0.278 nan 8.300 nan 0.000 0.545 124 G N 0.939 109.703 108.800 -0.059 0.000 2.489 124 G HA2 0.363 4.323 3.960 -0.001 0.000 0.271 124 G HA3 0.363 4.323 3.960 -0.001 0.000 0.271 124 G C 1.019 175.782 174.900 -0.228 0.000 1.427 124 G CA -0.015 45.018 45.100 -0.111 0.000 1.057 124 G HN 0.573 nan 8.290 nan 0.000 0.532 125 A N -0.722 122.011 122.820 -0.145 0.000 1.877 125 A HA -0.055 4.265 4.320 -0.001 0.000 0.216 125 A C 2.028 179.517 177.584 -0.158 0.000 1.186 125 A CA 2.299 54.245 52.037 -0.152 0.000 0.620 125 A CB -0.566 18.381 19.000 -0.090 0.000 0.822 125 A HN 0.489 nan 8.150 nan 0.000 0.443 126 D N -0.064 120.268 120.400 -0.112 0.000 2.117 126 D HA -0.021 4.619 4.640 -0.001 0.000 0.197 126 D C 2.216 178.448 176.300 -0.113 0.000 0.987 126 D CA 1.511 55.456 54.000 -0.093 0.000 0.829 126 D CB -0.397 40.370 40.800 -0.054 0.000 0.961 126 D HN 0.414 nan 8.370 nan 0.000 0.460 127 A N 0.560 123.301 122.820 -0.131 0.000 1.930 127 A HA -0.185 4.135 4.320 -0.001 0.000 0.217 127 A C 2.104 179.544 177.584 -0.240 0.000 1.175 127 A CA 1.154 53.137 52.037 -0.091 0.000 0.627 127 A CB -0.454 18.562 19.000 0.027 0.000 0.815 127 A HN 0.108 nan 8.150 nan 0.000 0.443 128 Q N -0.463 118.973 119.800 -0.608 0.000 2.050 128 Q HA -0.166 4.174 4.340 -0.001 0.000 0.202 128 Q C 2.189 178.058 176.000 -0.218 0.000 0.980 128 Q CA 1.869 57.272 55.803 -0.668 0.000 0.840 128 Q CB -0.582 27.799 28.738 -0.593 0.000 0.898 128 Q HN 0.625 nan 8.270 nan 0.000 0.424 129 G N 0.185 108.881 108.800 -0.174 0.000 2.422 129 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.218 129 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.218 129 G C 1.485 176.332 174.900 -0.088 0.000 1.146 129 G CA 1.087 46.124 45.100 -0.104 0.000 0.769 129 G HN 0.477 nan 8.290 nan 0.000 0.547 130 A N 0.244 123.009 122.820 -0.091 0.000 1.898 130 A HA 0.058 4.377 4.320 -0.001 0.000 0.216 130 A C 2.296 179.832 177.584 -0.081 0.000 1.181 130 A CA 2.128 54.099 52.037 -0.110 0.000 0.620 130 A CB -0.323 18.622 19.000 -0.091 0.000 0.819 130 A HN 0.394 nan 8.150 nan 0.000 0.442 131 M N -0.310 119.311 119.600 0.035 0.000 2.175 131 M HA -0.033 4.447 4.480 -0.001 0.000 0.264 131 M C 2.195 178.541 176.300 0.077 0.000 1.063 131 M CA 1.968 57.339 55.300 0.118 0.000 1.119 131 M CB -0.553 32.253 32.600 0.343 0.000 1.377 131 M HN 0.345 nan 8.290 nan 0.000 0.415 132 S N -0.045 115.689 115.700 0.057 0.000 2.368 132 S HA -0.169 4.301 4.470 -0.001 0.000 0.225 132 S C 1.967 176.568 174.600 0.003 0.000 1.030 132 S CA 1.555 59.781 58.200 0.043 0.000 0.999 132 S CB -0.213 63.000 63.200 0.021 0.000 0.844 132 S HN 0.600 nan 8.310 nan 0.000 0.459 133 K N 0.642 121.009 120.400 -0.054 0.000 2.097 133 K HA 0.001 4.320 4.320 -0.001 0.000 0.206 133 K C 2.395 178.931 176.600 -0.107 0.000 1.049 133 K CA 1.088 57.318 56.287 -0.095 0.000 0.933 133 K CB -0.365 32.032 32.500 -0.172 0.000 0.717 133 K HN 0.443 nan 8.250 nan 0.000 0.442 134 A N 1.464 124.197 122.820 -0.144 0.000 1.877 134 A HA -0.125 4.194 4.320 -0.001 0.000 0.216 134 A C 2.107 179.740 177.584 0.081 0.000 1.186 134 A CA 1.238 53.219 52.037 -0.093 0.000 0.620 134 A CB -0.579 18.373 19.000 -0.080 0.000 0.822 134 A HN 0.150 nan 8.150 nan 0.000 0.443 135 L N -1.036 120.231 121.223 0.072 0.000 2.156 135 L HA -0.140 4.200 4.340 -0.001 0.000 0.208 135 L C 2.591 179.570 176.870 0.183 0.000 1.095 135 L CA 1.519 56.442 54.840 0.137 0.000 0.770 135 L CB -0.461 41.660 42.059 0.104 0.000 0.914 135 L HN 0.572 nan 8.230 nan 0.000 0.439 136 E N 0.633 120.893 120.200 0.099 0.000 2.077 136 E HA -0.277 4.073 4.350 -0.001 0.000 0.193 136 E C 2.196 178.841 176.600 0.076 0.000 0.989 136 E CA 1.224 57.665 56.400 0.068 0.000 0.800 136 E CB -0.001 29.715 29.700 0.027 0.000 0.746 136 E HN 0.299 nan 8.360 nan 0.000 0.452 137 L N 0.425 121.710 121.223 0.104 0.000 2.017 137 L HA -0.130 4.210 4.340 -0.001 0.000 0.208 137 L C 2.121 179.109 176.870 0.196 0.000 1.073 137 L CA 1.811 56.739 54.840 0.147 0.000 0.745 137 L CB -0.837 41.342 42.059 0.200 0.000 0.894 137 L HN 0.257 nan 8.230 nan 0.000 0.432 138 F N 0.665 120.655 119.950 0.066 0.000 2.069 138 F HA -0.243 4.284 4.527 -0.001 0.000 0.298 138 F C 2.547 178.310 175.800 -0.063 0.000 1.113 138 F CA 1.970 59.943 58.000 -0.046 0.000 1.214 138 F CB -0.420 38.535 39.000 -0.075 0.000 0.978 138 F HN 0.033 nan 8.300 nan 0.000 0.474 139 R N 0.413 120.831 120.500 -0.136 0.000 2.083 139 R HA -0.199 4.141 4.340 -0.001 0.000 0.237 139 R C 2.068 178.205 176.300 -0.270 0.000 1.137 139 R CA 1.998 57.918 56.100 -0.300 0.000 0.951 139 R CB -0.996 29.249 30.300 -0.091 0.000 0.851 139 R HN 0.500 nan 8.270 nan 0.000 0.434 140 N N 0.211 118.833 118.700 -0.130 0.000 2.120 140 N HA -0.152 4.588 4.740 -0.001 0.000 0.188 140 N C 1.131 176.584 175.510 -0.095 0.000 1.024 140 N CA 1.177 54.173 53.050 -0.090 0.000 0.852 140 N CB -0.061 38.410 38.487 -0.026 0.000 1.003 140 N HN 0.170 nan 8.380 nan 0.000 0.424 141 D N 0.418 120.770 120.400 -0.080 0.000 2.183 141 D HA -0.052 4.588 4.640 -0.001 0.000 0.203 141 D C 1.987 178.205 176.300 -0.135 0.000 0.969 141 D CA 0.739 54.717 54.000 -0.036 0.000 0.842 141 D CB -0.040 40.833 40.800 0.121 0.000 0.957 141 D HN 0.229 nan 8.370 nan 0.000 0.484 142 M N 0.409 119.807 119.600 -0.337 0.000 2.132 142 M HA -0.047 4.432 4.480 -0.001 0.000 0.263 142 M C 2.266 178.398 176.300 -0.280 0.000 1.065 142 M CA 0.808 55.885 55.300 -0.372 0.000 1.122 142 M CB -0.745 31.438 32.600 -0.694 0.000 1.365 142 M HN -0.027 nan 8.290 nan 0.000 0.411 143 A N 0.139 122.763 122.820 -0.327 0.000 1.933 143 A HA 0.002 4.321 4.320 -0.001 0.000 0.218 143 A C 2.364 179.919 177.584 -0.048 0.000 1.175 143 A CA 1.930 53.817 52.037 -0.250 0.000 0.628 143 A CB -0.750 18.125 19.000 -0.210 0.000 0.814 143 A HN 0.495 nan 8.150 nan 0.000 0.444 144 A N -0.690 122.114 122.820 -0.027 0.000 1.929 144 A HA -0.056 4.264 4.320 -0.001 0.000 0.216 144 A C 2.071 179.699 177.584 0.072 0.000 1.176 144 A CA 1.570 53.621 52.037 0.024 0.000 0.628 144 A CB -0.244 18.767 19.000 0.018 0.000 0.816 144 A HN 0.293 nan 8.150 nan 0.000 0.444 145 K N -0.932 119.522 120.400 0.089 0.000 2.062 145 K HA -0.066 4.253 4.320 -0.001 0.000 0.205 145 K C 1.742 178.480 176.600 0.229 0.000 1.051 145 K CA 1.108 57.477 56.287 0.136 0.000 0.941 145 K CB -0.675 31.897 32.500 0.121 0.000 0.719 145 K HN 0.569 nan 8.250 nan 0.000 0.440 146 Y N 1.840 122.165 120.300 0.042 0.000 2.128 146 Y HA -0.194 4.356 4.550 -0.001 0.000 0.284 146 Y C 2.209 178.205 175.900 0.160 0.000 1.154 146 Y CA 1.294 59.468 58.100 0.124 0.000 1.149 146 Y CB -0.302 38.194 38.460 0.061 0.000 0.976 146 Y HN 0.065 nan 8.280 nan 0.000 0.505 147 K N -0.168 120.378 120.400 0.244 0.000 2.057 147 K HA -0.234 4.086 4.320 -0.001 0.000 0.207 147 K C 2.085 178.729 176.600 0.073 0.000 1.049 147 K CA 1.608 57.971 56.287 0.127 0.000 0.931 147 K CB -0.235 32.312 32.500 0.078 0.000 0.714 147 K HN 0.351 nan 8.250 nan 0.000 0.440 148 E N 1.044 121.291 120.200 0.077 0.000 2.118 148 E HA -0.156 4.193 4.350 -0.001 0.000 0.195 148 E C 1.562 178.177 176.600 0.024 0.000 0.992 148 E CA 0.840 57.266 56.400 0.044 0.000 0.804 148 E CB 0.070 29.803 29.700 0.055 0.000 0.741 148 E HN 0.232 nan 8.360 nan 0.000 0.458 149 L N -0.750 120.512 121.223 0.065 0.000 2.599 149 L HA 0.149 4.488 4.340 -0.001 0.000 0.230 149 L C 1.284 178.022 176.870 -0.221 0.000 1.141 149 L CA 0.453 55.311 54.840 0.030 0.000 0.877 149 L CB 0.096 42.291 42.059 0.227 0.000 1.009 149 L HN 0.410 nan 8.230 nan 0.000 0.447 150 G N -0.365 108.305 108.800 -0.215 0.000 2.130 150 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.216 150 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.216 150 G C -0.128 174.460 174.900 -0.519 0.000 0.999 150 G CA -0.452 44.422 45.100 -0.377 0.000 0.686 150 G HN 0.185 nan 8.290 nan 0.000 0.515 151 F N -0.484 119.457 119.950 -0.016 0.000 2.556 151 F HA 0.693 5.220 4.527 -0.001 0.000 0.327 151 F C 0.577 176.417 175.800 0.068 0.000 1.059 151 F CA -1.268 56.731 58.000 -0.001 0.000 0.953 151 F CB 1.357 40.313 39.000 -0.073 0.000 1.227 151 F HN 0.058 nan 8.300 nan 0.000 0.478 152 Q N 1.149 121.118 119.800 0.282 0.000 2.263 152 Q HA 0.435 4.775 4.340 -0.001 0.000 0.289 152 Q C -0.137 175.974 176.000 0.185 0.000 1.061 152 Q CA 0.316 56.222 55.803 0.172 0.000 0.927 152 Q CB 0.612 29.420 28.738 0.116 0.000 1.154 152 Q HN 0.806 nan 8.270 nan 0.000 0.378 153 G N 0.000 108.856 108.800 0.094 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 45.108 45.100 0.014 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925