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 104m_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 0.000 176.071 176.094 -0.038 0.000 1.182 1 V CA 0.000 62.306 62.300 0.010 0.000 1.235 1 V CB 0.000 31.844 31.823 0.034 0.000 1.184 2 L N 3.916 125.081 121.223 -0.097 0.000 2.397 2 L HA 0.710 5.052 4.340 0.002 0.000 0.271 2 L C 1.238 178.037 176.870 -0.118 0.000 1.148 2 L CA 0.995 55.646 54.840 -0.315 0.000 0.825 2 L CB 1.483 42.924 42.059 -1.030 0.000 1.117 2 L HN 1.117 nan 8.230 nan 0.000 0.456 3 S N 0.748 116.384 115.700 -0.107 0.000 2.624 3 S HA 0.157 4.628 4.470 0.002 0.000 0.263 3 S C 0.961 175.627 174.600 0.110 0.000 1.287 3 S CA -0.403 57.809 58.200 0.019 0.000 0.990 3 S CB 0.811 64.006 63.200 -0.008 0.000 0.950 3 S HN 0.616 nan 8.310 nan 0.000 0.561 4 E N 1.233 121.530 120.200 0.163 0.000 2.110 4 E HA 0.012 4.363 4.350 0.002 0.000 0.193 4 E C 2.072 178.767 176.600 0.158 0.000 0.988 4 E CA 1.752 58.280 56.400 0.214 0.000 0.804 4 E CB -1.119 28.661 29.700 0.134 0.000 0.745 4 E HN 0.848 nan 8.360 nan 0.000 0.458 5 G N 0.139 108.985 108.800 0.077 0.000 2.422 5 G HA2 -0.267 3.694 3.960 0.002 0.000 0.218 5 G HA3 -0.267 3.694 3.960 0.002 0.000 0.218 5 G C 1.374 176.287 174.900 0.022 0.000 1.146 5 G CA 0.817 45.943 45.100 0.042 0.000 0.769 5 G HN 0.326 nan 8.290 nan 0.000 0.547 6 E N -0.485 119.692 120.200 -0.038 0.000 2.107 6 E HA -0.097 4.255 4.350 0.002 0.000 0.191 6 E C 2.181 178.712 176.600 -0.115 0.000 0.982 6 E CA 0.547 56.866 56.400 -0.134 0.000 0.809 6 E CB -0.182 29.358 29.700 -0.266 0.000 0.756 6 E HN 0.701 nan 8.360 nan 0.000 0.459 7 W N 1.649 122.966 121.300 0.028 0.000 2.363 7 W HA -0.154 4.510 4.660 0.008 0.000 0.296 7 W C 2.438 178.988 176.519 0.052 0.000 1.212 7 W CA 0.631 57.996 57.345 0.034 0.000 1.260 7 W CB 0.009 29.486 29.460 0.028 0.000 1.131 7 W HN 0.116 nan 8.180 nan 0.000 0.530 8 Q N 0.180 120.138 119.800 0.262 0.000 2.084 8 Q HA -0.216 4.125 4.340 0.002 0.000 0.202 8 Q C 2.178 178.287 176.000 0.182 0.000 0.978 8 Q CA 1.590 57.506 55.803 0.188 0.000 0.844 8 Q CB -0.565 28.241 28.738 0.114 0.000 0.898 8 Q HN 0.398 nan 8.270 nan 0.000 0.426 9 L N -0.424 120.880 121.223 0.135 0.000 2.046 9 L HA -0.190 4.151 4.340 0.002 0.000 0.208 9 L C 2.325 179.328 176.870 0.221 0.000 1.077 9 L CA 0.743 55.668 54.840 0.142 0.000 0.747 9 L CB -0.430 41.665 42.059 0.061 0.000 0.896 9 L HN 0.102 nan 8.230 nan 0.000 0.432 10 V N 0.085 120.122 119.914 0.205 0.000 2.261 10 V HA -0.282 3.840 4.120 0.002 0.000 0.246 10 V C 2.331 178.605 176.094 0.300 0.000 1.047 10 V CA 1.701 64.152 62.300 0.251 0.000 1.015 10 V CB -0.357 31.596 31.823 0.217 0.000 0.642 10 V HN 0.343 nan 8.190 nan 0.000 0.446 11 L N -0.743 120.656 121.223 0.294 0.000 2.201 11 L HA -0.163 4.178 4.340 0.002 0.000 0.212 11 L C 2.534 179.549 176.870 0.241 0.000 1.105 11 L CA 1.561 56.560 54.840 0.265 0.000 0.775 11 L CB -0.752 41.432 42.059 0.209 0.000 0.913 11 L HN 0.463 nan 8.230 nan 0.000 0.440 12 H N 0.415 119.572 119.070 0.144 0.000 2.321 12 H HA -0.157 4.399 4.556 0.001 0.000 0.300 12 H C 2.116 177.481 175.328 0.061 0.000 1.087 12 H CA 2.210 58.313 56.048 0.093 0.000 1.319 12 H CB -0.034 29.779 29.762 0.085 0.000 1.379 12 H HN 0.165 nan 8.280 nan 0.000 0.501 13 V N -1.933 118.036 119.914 0.091 0.000 2.548 13 V HA -0.163 3.959 4.120 0.002 0.000 0.249 13 V C 2.343 178.328 176.094 -0.182 0.000 1.055 13 V CA 1.644 63.899 62.300 -0.075 0.000 1.065 13 V CB -0.983 30.906 31.823 0.110 0.000 0.681 13 V HN 0.567 nan 8.190 nan 0.000 0.462 14 W N 1.266 122.477 121.300 -0.149 0.000 2.374 14 W HA -0.099 4.562 4.660 0.000 0.000 0.288 14 W C 2.494 178.887 176.519 -0.210 0.000 1.218 14 W CA 2.145 59.387 57.345 -0.171 0.000 1.245 14 W CB -0.137 29.278 29.460 -0.074 0.000 1.126 14 W HN 0.443 nan 8.180 nan 0.000 0.545 15 A N 0.778 123.545 122.820 -0.089 0.000 1.972 15 A HA -0.216 4.105 4.320 0.002 0.000 0.219 15 A C 1.966 179.375 177.584 -0.292 0.000 1.169 15 A CA 1.579 53.526 52.037 -0.150 0.000 0.635 15 A CB -0.546 18.391 19.000 -0.106 0.000 0.810 15 A HN 0.090 nan 8.150 nan 0.000 0.446 16 K N -0.282 119.869 120.400 -0.416 0.000 2.103 16 K HA 0.007 4.328 4.320 0.002 0.000 0.204 16 K C 1.926 178.198 176.600 -0.547 0.000 1.052 16 K CA 1.151 57.162 56.287 -0.460 0.000 0.945 16 K CB -0.984 31.115 32.500 -0.668 0.000 0.722 16 K HN 0.344 nan 8.250 nan 0.000 0.443 17 V N 2.269 121.677 119.914 -0.844 0.000 2.392 17 V HA -0.203 3.918 4.120 0.002 0.000 0.249 17 V C 1.922 177.511 176.094 -0.841 0.000 1.059 17 V CA 1.673 63.244 62.300 -1.215 0.000 1.051 17 V CB -0.498 30.331 31.823 -1.656 0.000 0.658 17 V HN 0.380 nan 8.190 nan 0.000 0.455 18 E N 0.117 119.939 120.200 -0.628 0.000 2.472 18 E HA -0.066 4.285 4.350 0.002 0.000 0.200 18 E C 2.145 178.625 176.600 -0.199 0.000 1.046 18 E CA 0.800 56.988 56.400 -0.353 0.000 0.871 18 E CB -0.164 29.402 29.700 -0.222 0.000 0.806 18 E HN 0.636 nan 8.360 nan 0.000 0.533 19 A N 1.361 124.070 122.820 -0.184 0.000 2.014 19 A HA -0.110 4.211 4.320 0.002 0.000 0.218 19 A C 1.038 178.603 177.584 -0.030 0.000 1.163 19 A CA 0.966 52.955 52.037 -0.081 0.000 0.652 19 A CB 0.344 19.313 19.000 -0.051 0.000 0.808 19 A HN 0.084 nan 8.150 nan 0.000 0.449 20 D N -1.374 119.022 120.400 -0.006 0.000 2.823 20 D HA 0.279 4.920 4.640 0.002 0.000 0.255 20 D C 0.685 177.055 176.300 0.116 0.000 1.257 20 D CA -0.196 53.844 54.000 0.067 0.000 0.803 20 D CB 0.252 41.113 40.800 0.102 0.000 1.384 20 D HN -0.110 nan 8.370 nan 0.000 0.541 21 V N 1.284 121.186 119.914 -0.021 0.000 2.343 21 V HA -0.189 3.932 4.120 0.002 0.000 0.247 21 V C 2.625 178.729 176.094 0.016 0.000 1.051 21 V CA 2.212 64.480 62.300 -0.054 0.000 1.036 21 V CB -0.735 31.048 31.823 -0.067 0.000 0.654 21 V HN 0.532 nan 8.190 nan 0.000 0.451 22 A N 0.686 123.515 122.820 0.014 0.000 1.877 22 A HA -0.097 4.224 4.320 0.002 0.000 0.216 22 A C 2.438 180.018 177.584 -0.005 0.000 1.186 22 A CA 2.030 54.071 52.037 0.008 0.000 0.620 22 A CB -1.278 17.724 19.000 0.003 0.000 0.822 22 A HN 0.528 nan 8.150 nan 0.000 0.443 23 G N -1.376 107.416 108.800 -0.013 0.000 2.418 23 G HA2 -0.217 3.744 3.960 0.002 0.000 0.217 23 G HA3 -0.217 3.744 3.960 0.002 0.000 0.217 23 G C 1.385 176.213 174.900 -0.119 0.000 1.158 23 G CA 1.291 46.342 45.100 -0.081 0.000 0.771 23 G HN 0.692 nan 8.290 nan 0.000 0.545 24 H N 0.110 119.119 119.070 -0.101 0.000 2.353 24 H HA 0.034 4.591 4.556 0.001 0.000 0.300 24 H C 2.834 178.104 175.328 -0.097 0.000 1.090 24 H CA 1.389 57.369 56.048 -0.114 0.000 1.327 24 H CB -0.275 29.389 29.762 -0.162 0.000 1.383 24 H HN 0.355 nan 8.280 nan 0.000 0.508 25 G N 0.043 108.868 108.800 0.042 0.000 2.418 25 G HA2 -0.271 3.690 3.960 0.002 0.000 0.217 25 G HA3 -0.271 3.690 3.960 0.002 0.000 0.217 25 G C 1.472 176.334 174.900 -0.064 0.000 1.158 25 G CA 0.671 45.770 45.100 -0.002 0.000 0.771 25 G HN 0.401 nan 8.290 nan 0.000 0.545 26 Q N 0.068 119.823 119.800 -0.076 0.000 2.050 26 Q HA -0.111 4.231 4.340 0.002 0.000 0.202 26 Q C 2.310 178.226 176.000 -0.139 0.000 0.980 26 Q CA 1.455 57.188 55.803 -0.117 0.000 0.840 26 Q CB -0.126 28.554 28.738 -0.097 0.000 0.898 26 Q HN 0.334 nan 8.270 nan 0.000 0.424 27 D N 0.550 120.878 120.400 -0.119 0.000 2.123 27 D HA -0.144 4.497 4.640 0.002 0.000 0.196 27 D C 1.846 178.083 176.300 -0.107 0.000 0.992 27 D CA 1.028 54.961 54.000 -0.112 0.000 0.833 27 D CB -0.195 40.534 40.800 -0.120 0.000 0.954 27 D HN 0.248 nan 8.370 nan 0.000 0.455 28 I N 0.372 120.887 120.570 -0.090 0.000 2.163 28 I HA -0.222 3.949 4.170 0.002 0.000 0.240 28 I C 2.425 178.419 176.117 -0.204 0.000 1.081 28 I CA 0.728 61.979 61.300 -0.083 0.000 1.353 28 I CB -0.186 37.803 38.000 -0.020 0.000 1.054 28 I HN -0.020 nan 8.210 nan 0.000 0.407 29 L N 0.338 121.373 121.223 -0.313 0.000 2.046 29 L HA -0.208 4.133 4.340 0.002 0.000 0.208 29 L C 2.534 178.910 176.870 -0.824 0.000 1.077 29 L CA 1.435 55.867 54.840 -0.680 0.000 0.747 29 L CB -0.427 41.217 42.059 -0.691 0.000 0.896 29 L HN 0.243 nan 8.230 nan 0.000 0.432 30 I N -0.354 119.963 120.570 -0.420 0.000 2.286 30 I HA -0.297 3.875 4.170 0.002 0.000 0.248 30 I C 2.827 178.837 176.117 -0.179 0.000 1.115 30 I CA 1.117 62.275 61.300 -0.237 0.000 1.392 30 I CB -0.274 37.642 38.000 -0.139 0.000 1.065 30 I HN 0.255 nan 8.210 nan 0.000 0.418 31 R N 1.138 121.533 120.500 -0.176 0.000 2.081 31 R HA -0.210 4.131 4.340 0.002 0.000 0.235 31 R C 2.347 178.577 176.300 -0.116 0.000 1.131 31 R CA 1.445 57.465 56.100 -0.133 0.000 0.960 31 R CB -0.309 29.929 30.300 -0.104 0.000 0.856 31 R HN 0.222 nan 8.270 nan 0.000 0.436 32 L N 0.145 121.274 121.223 -0.156 0.000 2.017 32 L HA -0.108 4.233 4.340 0.002 0.000 0.208 32 L C 1.755 178.666 176.870 0.068 0.000 1.073 32 L CA 1.762 56.571 54.840 -0.052 0.000 0.745 32 L CB -0.541 41.426 42.059 -0.154 0.000 0.894 32 L HN 0.132 nan 8.230 nan 0.000 0.432 33 F N 0.204 120.135 119.950 -0.032 0.000 2.234 33 F HA -0.093 4.435 4.527 0.002 0.000 0.299 33 F C 2.386 178.135 175.800 -0.086 0.000 1.087 33 F CA 1.037 59.008 58.000 -0.049 0.000 1.340 33 F CB -1.009 37.941 39.000 -0.084 0.000 1.031 33 F HN 0.142 nan 8.300 nan 0.000 0.500 34 K N -0.433 120.006 120.400 0.065 0.000 2.116 34 K HA -0.020 4.301 4.320 0.002 0.000 0.203 34 K C 2.129 178.646 176.600 -0.138 0.000 1.052 34 K CA 1.313 57.578 56.287 -0.037 0.000 0.952 34 K CB -0.243 32.220 32.500 -0.062 0.000 0.729 34 K HN 0.065 nan 8.250 nan 0.000 0.446 35 S N -0.058 115.511 115.700 -0.220 0.000 2.414 35 S HA -0.020 4.451 4.470 0.002 0.000 0.227 35 S C 0.396 174.471 174.600 -0.876 0.000 1.022 35 S CA 0.630 58.529 58.200 -0.501 0.000 0.958 35 S CB 0.024 62.915 63.200 -0.516 0.000 0.797 35 S HN 0.308 nan 8.310 nan 0.000 0.493 36 H N -0.280 118.666 119.070 -0.207 0.000 2.488 36 H HA 0.250 4.806 4.556 0.000 0.000 0.237 36 H C -2.425 172.836 175.328 -0.112 0.000 1.395 36 H CA -1.641 54.236 56.048 -0.285 0.000 1.491 36 H CB 0.908 30.318 29.762 -0.588 0.000 1.567 36 H HN 0.105 nan 8.280 nan 0.000 0.508 37 P HA -0.240 nan 4.420 nan 0.000 0.217 37 P C 1.817 179.133 177.300 0.027 0.000 1.148 37 P CA 1.344 64.449 63.100 0.008 0.000 0.834 37 P CB 0.411 32.100 31.700 -0.019 0.000 0.783 38 E N -0.123 120.097 120.200 0.034 0.000 2.267 38 E HA -0.194 4.157 4.350 0.002 0.000 0.197 38 E C 1.480 178.113 176.600 0.055 0.000 0.998 38 E CA 2.113 58.555 56.400 0.070 0.000 0.830 38 E CB -1.619 28.161 29.700 0.133 0.000 0.751 38 E HN 0.340 nan 8.360 nan 0.000 0.491 39 T N -0.416 114.129 114.554 -0.014 0.000 2.867 39 T HA -0.104 4.247 4.350 0.002 0.000 0.268 39 T C 1.991 176.867 174.700 0.293 0.000 1.057 39 T CA 0.943 63.086 62.100 0.072 0.000 1.136 39 T CB -0.388 68.579 68.868 0.166 0.000 0.874 39 T HN 0.133 nan 8.240 nan 0.000 0.466 40 L N 1.409 122.695 121.223 0.105 0.000 2.131 40 L HA 0.040 4.381 4.340 0.002 0.000 0.210 40 L C 2.428 179.326 176.870 0.046 0.000 1.092 40 L CA 1.695 56.417 54.840 -0.197 0.000 0.759 40 L CB -0.839 40.952 42.059 -0.446 0.000 0.903 40 L HN 0.133 nan 8.230 nan 0.000 0.435 41 E N -0.097 120.144 120.200 0.068 0.000 2.265 41 E HA -0.184 4.167 4.350 0.002 0.000 0.196 41 E C 1.848 178.494 176.600 0.076 0.000 0.996 41 E CA 0.609 57.054 56.400 0.074 0.000 0.832 41 E CB -0.108 29.640 29.700 0.080 0.000 0.756 41 E HN 0.458 nan 8.360 nan 0.000 0.491 42 K N -0.112 120.335 120.400 0.078 0.000 2.439 42 K HA 0.001 4.322 4.320 0.002 0.000 0.197 42 K C 0.139 176.577 176.600 -0.271 0.000 1.041 42 K CA 0.189 56.423 56.287 -0.087 0.000 0.970 42 K CB -0.116 32.303 32.500 -0.135 0.000 0.773 42 K HN 0.052 nan 8.250 nan 0.000 0.479 43 F N 1.340 121.304 119.950 0.024 0.000 2.308 43 F HA 0.167 4.694 4.527 0.001 0.000 0.370 43 F C 1.112 176.850 175.800 -0.103 0.000 1.100 43 F CA -0.776 57.194 58.000 -0.050 0.000 1.108 43 F CB 1.122 40.139 39.000 0.028 0.000 1.293 43 F HN -0.155 nan 8.300 nan 0.000 0.478 44 D N 1.835 122.251 120.400 0.026 0.000 2.149 44 D HA -0.183 4.458 4.640 0.002 0.000 0.198 44 D C 2.267 178.554 176.300 -0.023 0.000 0.990 44 D CA 1.198 55.201 54.000 0.004 0.000 0.839 44 D CB 0.015 40.805 40.800 -0.017 0.000 0.948 44 D HN 0.550 nan 8.370 nan 0.000 0.460 45 R N -0.192 120.213 120.500 -0.159 0.000 2.235 45 R HA -0.055 4.286 4.340 0.002 0.000 0.213 45 R C 1.028 177.195 176.300 -0.222 0.000 1.059 45 R CA 0.897 56.817 56.100 -0.300 0.000 0.997 45 R CB -0.275 29.669 30.300 -0.593 0.000 0.884 45 R HN 0.129 nan 8.270 nan 0.000 0.462 46 F N 0.724 120.705 119.950 0.052 0.000 2.728 46 F HA 0.400 4.928 4.527 0.002 0.000 0.314 46 F C 1.566 177.230 175.800 -0.225 0.000 1.094 46 F CA -0.931 56.980 58.000 -0.149 0.000 1.217 46 F CB 0.224 39.034 39.000 -0.318 0.000 1.056 46 F HN -0.180 nan 8.300 nan 0.000 0.577 47 K N 0.578 121.032 120.400 0.090 0.000 2.286 47 K HA -0.204 4.117 4.320 0.002 0.000 0.203 47 K C 1.894 178.507 176.600 0.022 0.000 1.045 47 K CA 1.604 57.911 56.287 0.033 0.000 0.935 47 K CB -0.405 32.134 32.500 0.064 0.000 0.737 47 K HN 0.487 nan 8.250 nan 0.000 0.460 48 H N -0.141 118.939 119.070 0.015 0.000 2.529 48 H HA 0.054 4.612 4.556 0.002 0.000 0.277 48 H C 0.457 175.788 175.328 0.005 0.000 0.999 48 H CA 0.030 56.083 56.048 0.009 0.000 1.256 48 H CB -0.487 29.284 29.762 0.014 0.000 1.402 48 H HN 0.031 nan 8.280 nan 0.000 0.566 49 L N 2.312 123.239 121.223 -0.493 0.000 2.369 49 L HA 0.105 4.446 4.340 0.002 0.000 0.279 49 L C 1.070 177.844 176.870 -0.159 0.000 1.108 49 L CA 0.058 54.699 54.840 -0.332 0.000 0.852 49 L CB 0.907 42.748 42.059 -0.365 0.000 1.169 49 L HN 0.130 nan 8.230 nan 0.000 0.452 50 K N 0.990 121.337 120.400 -0.088 0.000 2.370 50 K HA 0.121 4.442 4.320 0.002 0.000 0.194 50 K C 0.601 177.174 176.600 -0.044 0.000 1.070 50 K CA 0.278 56.532 56.287 -0.054 0.000 0.998 50 K CB 0.807 33.291 32.500 -0.026 0.000 0.911 50 K HN 0.744 nan 8.250 nan 0.000 0.533 51 T N -2.366 112.161 114.554 -0.044 0.000 2.916 51 T HA 0.210 4.561 4.350 0.002 0.000 0.292 51 T C 0.854 175.531 174.700 -0.038 0.000 1.064 51 T CA -0.850 61.229 62.100 -0.035 0.000 1.011 51 T CB 2.529 71.381 68.868 -0.026 0.000 1.152 51 T HN 0.054 nan 8.240 nan 0.000 0.510 52 E N 0.489 120.668 120.200 -0.034 0.000 2.106 52 E HA -0.084 4.267 4.350 0.002 0.000 0.192 52 E C 2.203 178.780 176.600 -0.039 0.000 0.984 52 E CA 1.217 57.595 56.400 -0.037 0.000 0.806 52 E CB -0.514 29.164 29.700 -0.038 0.000 0.750 52 E HN 0.770 nan 8.360 nan 0.000 0.458 53 A N 1.128 123.928 122.820 -0.033 0.000 1.902 53 A HA -0.238 4.083 4.320 0.002 0.000 0.217 53 A C 1.931 179.498 177.584 -0.028 0.000 1.181 53 A CA 1.746 53.766 52.037 -0.029 0.000 0.623 53 A CB -0.530 18.457 19.000 -0.021 0.000 0.818 53 A HN 0.350 nan 8.150 nan 0.000 0.443 54 E N -0.675 119.508 120.200 -0.029 0.000 2.110 54 E HA -0.171 4.180 4.350 0.002 0.000 0.193 54 E C 2.094 178.666 176.600 -0.047 0.000 0.988 54 E CA 1.433 57.817 56.400 -0.027 0.000 0.804 54 E CB -0.274 29.407 29.700 -0.031 0.000 0.745 54 E HN 0.668 nan 8.360 nan 0.000 0.458 55 M N 0.577 120.137 119.600 -0.066 0.000 2.117 55 M HA -0.161 4.320 4.480 0.002 0.000 0.262 55 M C 2.086 178.339 176.300 -0.078 0.000 1.065 55 M CA 1.387 56.635 55.300 -0.087 0.000 1.114 55 M CB -0.133 32.428 32.600 -0.065 0.000 1.361 55 M HN -0.069 nan 8.290 nan 0.000 0.408 56 K N 0.121 120.486 120.400 -0.060 0.000 2.211 56 K HA -0.042 4.279 4.320 0.002 0.000 0.203 56 K C 1.791 178.368 176.600 -0.038 0.000 1.050 56 K CA 1.265 57.519 56.287 -0.054 0.000 0.945 56 K CB -0.102 32.369 32.500 -0.048 0.000 0.732 56 K HN 0.301 nan 8.250 nan 0.000 0.451 57 A N 0.902 123.706 122.820 -0.025 0.000 2.195 57 A HA 0.017 4.338 4.320 0.002 0.000 0.210 57 A C 1.023 178.613 177.584 0.009 0.000 1.165 57 A CA -0.008 52.025 52.037 -0.007 0.000 0.806 57 A CB 0.206 19.207 19.000 0.001 0.000 0.847 57 A HN 0.118 nan 8.150 nan 0.000 0.482 58 S N 0.159 115.861 115.700 0.003 0.000 2.455 58 S HA 0.183 4.655 4.470 0.002 0.000 0.278 58 S C 0.920 175.544 174.600 0.041 0.000 1.216 58 S CA -0.101 58.121 58.200 0.036 0.000 1.055 58 S CB 0.769 63.986 63.200 0.028 0.000 0.939 58 S HN 0.446 nan 8.310 nan 0.000 0.494 59 E N 3.829 124.069 120.200 0.067 0.000 2.152 59 E HA -0.081 4.271 4.350 0.002 0.000 0.192 59 E C 1.280 177.956 176.600 0.125 0.000 0.983 59 E CA 1.406 57.850 56.400 0.074 0.000 0.818 59 E CB -0.103 29.637 29.700 0.067 0.000 0.758 59 E HN 0.825 nan 8.360 nan 0.000 0.467 60 D N -0.915 119.584 120.400 0.165 0.000 2.144 60 D HA -0.139 4.502 4.640 0.002 0.000 0.200 60 D C 1.728 178.226 176.300 0.330 0.000 0.978 60 D CA 0.685 54.838 54.000 0.255 0.000 0.833 60 D CB -0.068 40.862 40.800 0.217 0.000 0.961 60 D HN 0.235 nan 8.370 nan 0.000 0.470 61 L N 0.948 122.268 121.223 0.162 0.000 2.056 61 L HA -0.050 4.291 4.340 0.002 0.000 0.207 61 L C 2.070 178.936 176.870 -0.007 0.000 1.078 61 L CA 1.789 56.539 54.840 -0.149 0.000 0.749 61 L CB -0.731 41.063 42.059 -0.442 0.000 0.901 61 L HN -0.066 nan 8.230 nan 0.000 0.433 62 K N -0.378 120.037 120.400 0.025 0.000 2.057 62 K HA -0.269 4.052 4.320 0.002 0.000 0.207 62 K C 2.312 178.964 176.600 0.086 0.000 1.049 62 K CA 1.830 58.134 56.287 0.028 0.000 0.931 62 K CB -0.128 32.384 32.500 0.020 0.000 0.714 62 K HN 0.289 nan 8.250 nan 0.000 0.440 63 K N -0.397 120.098 120.400 0.157 0.000 2.097 63 K HA -0.186 4.135 4.320 0.002 0.000 0.206 63 K C 1.771 178.447 176.600 0.126 0.000 1.049 63 K CA 1.774 58.152 56.287 0.151 0.000 0.933 63 K CB -0.065 32.550 32.500 0.191 0.000 0.717 63 K HN 0.276 nan 8.250 nan 0.000 0.442 64 H N -1.146 118.004 119.070 0.132 0.000 2.502 64 H HA 0.079 4.636 4.556 0.001 0.000 0.283 64 H C 1.833 177.225 175.328 0.108 0.000 1.015 64 H CA 1.134 57.282 56.048 0.167 0.000 1.298 64 H CB -0.173 29.783 29.762 0.323 0.000 1.411 64 H HN 0.406 nan 8.280 nan 0.000 0.556 65 G N -0.084 108.797 108.800 0.135 0.000 2.422 65 G HA2 -0.172 3.789 3.960 0.002 0.000 0.218 65 G HA3 -0.172 3.789 3.960 0.002 0.000 0.218 65 G C 1.741 176.677 174.900 0.060 0.000 1.140 65 G CA 0.908 46.041 45.100 0.056 0.000 0.775 65 G HN 0.299 nan 8.290 nan 0.000 0.545 66 V N 1.007 120.952 119.914 0.051 0.000 2.427 66 V HA -0.166 3.955 4.120 0.002 0.000 0.248 66 V C 3.130 179.252 176.094 0.047 0.000 1.051 66 V CA 2.267 64.590 62.300 0.039 0.000 1.048 66 V CB -0.822 31.016 31.823 0.025 0.000 0.666 66 V HN 0.364 nan 8.190 nan 0.000 0.456 67 T N 0.207 114.781 114.554 0.034 0.000 2.684 67 T HA -0.189 4.162 4.350 0.002 0.000 0.267 67 T C 1.953 176.705 174.700 0.086 0.000 1.036 67 T CA 1.850 63.971 62.100 0.035 0.000 1.148 67 T CB -0.277 68.579 68.868 -0.019 0.000 0.863 67 T HN 0.295 nan 8.240 nan 0.000 0.436 68 V N 1.591 121.575 119.914 0.117 0.000 2.295 68 V HA -0.109 4.012 4.120 0.002 0.000 0.246 68 V C 2.515 178.682 176.094 0.122 0.000 1.049 68 V CA 1.493 63.874 62.300 0.135 0.000 1.024 68 V CB -0.715 31.200 31.823 0.153 0.000 0.648 68 V HN 0.447 nan 8.190 nan 0.000 0.447 69 L N -0.380 120.927 121.223 0.140 0.000 2.141 69 L HA -0.135 4.206 4.340 0.002 0.000 0.209 69 L C 2.574 179.597 176.870 0.255 0.000 1.094 69 L CA 1.675 56.655 54.840 0.232 0.000 0.763 69 L CB -1.012 41.146 42.059 0.166 0.000 0.908 69 L HN 0.370 nan 8.230 nan 0.000 0.437 70 T N 0.019 114.662 114.554 0.149 0.000 2.821 70 T HA -0.091 4.260 4.350 0.002 0.000 0.267 70 T C 2.046 176.796 174.700 0.084 0.000 1.046 70 T CA 1.243 63.417 62.100 0.124 0.000 1.139 70 T CB -0.072 68.842 68.868 0.076 0.000 0.871 70 T HN 0.431 nan 8.240 nan 0.000 0.454 71 A N 1.265 124.122 122.820 0.062 0.000 1.898 71 A HA 0.038 4.359 4.320 0.002 0.000 0.216 71 A C 2.207 179.758 177.584 -0.055 0.000 1.181 71 A CA 1.079 53.130 52.037 0.024 0.000 0.620 71 A CB -0.774 18.257 19.000 0.052 0.000 0.819 71 A HN 0.389 nan 8.150 nan 0.000 0.442 72 L N 0.240 121.409 121.223 -0.090 0.000 2.046 72 L HA -0.014 4.327 4.340 0.002 0.000 0.208 72 L C 2.376 178.991 176.870 -0.425 0.000 1.077 72 L CA 2.234 56.892 54.840 -0.305 0.000 0.747 72 L CB -1.079 40.803 42.059 -0.295 0.000 0.896 72 L HN 0.307 nan 8.230 nan 0.000 0.432 73 G N -1.182 107.475 108.800 -0.237 0.000 2.422 73 G HA2 -0.240 3.721 3.960 0.002 0.000 0.218 73 G HA3 -0.240 3.721 3.960 0.002 0.000 0.218 73 G C 1.608 176.374 174.900 -0.223 0.000 1.146 73 G CA 0.750 45.652 45.100 -0.329 0.000 0.769 73 G HN 0.619 nan 8.290 nan 0.000 0.547 74 A N 0.583 123.343 122.820 -0.099 0.000 1.933 74 A HA 0.058 4.379 4.320 0.002 0.000 0.218 74 A C 2.383 179.908 177.584 -0.098 0.000 1.175 74 A CA 1.236 53.234 52.037 -0.066 0.000 0.628 74 A CB -0.295 18.692 19.000 -0.020 0.000 0.814 74 A HN 0.394 nan 8.150 nan 0.000 0.444 75 I N -0.471 120.012 120.570 -0.144 0.000 2.233 75 I HA -0.215 3.956 4.170 0.002 0.000 0.243 75 I C 2.340 178.379 176.117 -0.130 0.000 1.093 75 I CA 0.953 62.186 61.300 -0.113 0.000 1.380 75 I CB -0.316 37.568 38.000 -0.194 0.000 1.067 75 I HN 0.273 nan 8.210 nan 0.000 0.413 76 L N 0.545 121.606 121.223 -0.271 0.000 2.042 76 L HA -0.237 4.104 4.340 0.002 0.000 0.210 76 L C 2.322 179.044 176.870 -0.248 0.000 1.076 76 L CA 1.563 56.265 54.840 -0.231 0.000 0.749 76 L CB -0.619 41.168 42.059 -0.453 0.000 0.893 76 L HN 0.208 nan 8.230 nan 0.000 0.432 77 K N -0.306 119.958 120.400 -0.227 0.000 2.442 77 K HA -0.098 4.223 4.320 0.002 0.000 0.198 77 K C 1.697 178.173 176.600 -0.206 0.000 1.042 77 K CA 0.502 56.682 56.287 -0.178 0.000 0.958 77 K CB 0.102 32.541 32.500 -0.102 0.000 0.766 77 K HN 0.114 nan 8.250 nan 0.000 0.474 78 K N 0.827 121.105 120.400 -0.203 0.000 2.426 78 K HA 0.028 4.350 4.320 0.002 0.000 0.193 78 K C -0.089 176.333 176.600 -0.296 0.000 1.028 78 K CA 0.295 56.484 56.287 -0.163 0.000 1.047 78 K CB 0.232 32.708 32.500 -0.041 0.000 0.821 78 K HN 0.047 nan 8.250 nan 0.000 0.513 79 K N 0.135 120.116 120.400 -0.699 0.000 3.278 79 K HA -0.261 4.060 4.320 0.002 0.000 0.270 79 K C 0.684 176.731 176.600 -0.921 0.000 0.955 79 K CA 0.295 55.633 56.287 -1.582 0.000 0.723 79 K CB -1.829 29.881 32.500 -1.316 0.000 1.382 79 K HN 0.505 nan 8.250 nan 0.000 0.461 80 G N -0.376 108.135 108.800 -0.481 0.000 2.268 80 G HA2 -0.332 3.629 3.960 0.002 0.000 0.240 80 G HA3 -0.332 3.629 3.960 0.002 0.000 0.240 80 G C -0.076 174.350 174.900 -0.791 0.000 1.010 80 G CA 0.386 45.245 45.100 -0.402 0.000 0.618 80 G HN 0.597 nan 8.290 nan 0.000 0.516 81 H N 1.422 120.259 119.070 -0.389 0.000 2.640 81 H HA 0.438 4.996 4.556 0.003 0.000 0.220 81 H C 1.284 176.492 175.328 -0.200 0.000 1.852 81 H CA 0.435 56.313 56.048 -0.283 0.000 1.275 81 H CB -0.560 29.093 29.762 -0.182 0.000 1.675 81 H HN 0.767 nan 8.280 nan 0.000 0.523 82 H N -0.747 118.341 119.070 0.030 0.000 2.469 82 H HA 0.177 4.734 4.556 0.001 0.000 0.286 82 H C 0.290 175.643 175.328 0.041 0.000 1.106 82 H CA -0.162 55.903 56.048 0.028 0.000 1.055 82 H CB 0.415 30.194 29.762 0.028 0.000 1.618 82 H HN 0.323 nan 8.280 nan 0.000 0.559 83 E N 2.225 122.530 120.200 0.175 0.000 2.049 83 E HA -0.176 4.175 4.350 0.002 0.000 0.198 83 E C 2.463 179.132 176.600 0.114 0.000 1.007 83 E CA 1.865 58.354 56.400 0.147 0.000 0.809 83 E CB -0.150 29.596 29.700 0.076 0.000 0.749 83 E HN 0.600 nan 8.360 nan 0.000 0.450 84 A N 0.686 123.559 122.820 0.087 0.000 1.972 84 A HA -0.202 4.119 4.320 0.002 0.000 0.219 84 A C 1.859 179.485 177.584 0.071 0.000 1.169 84 A CA 1.662 53.738 52.037 0.065 0.000 0.635 84 A CB -0.364 18.664 19.000 0.047 0.000 0.810 84 A HN 0.129 nan 8.150 nan 0.000 0.446 85 E N -0.637 119.616 120.200 0.088 0.000 2.170 85 E HA 0.037 4.388 4.350 0.002 0.000 0.191 85 E C 1.860 178.509 176.600 0.081 0.000 0.981 85 E CA 0.650 57.097 56.400 0.077 0.000 0.830 85 E CB -0.210 29.534 29.700 0.072 0.000 0.775 85 E HN 0.597 nan 8.360 nan 0.000 0.470 86 L N 0.487 121.766 121.223 0.094 0.000 2.209 86 L HA -0.013 4.328 4.340 0.002 0.000 0.207 86 L C 2.174 179.080 176.870 0.060 0.000 1.094 86 L CA 0.981 55.861 54.840 0.068 0.000 0.790 86 L CB 0.001 42.081 42.059 0.035 0.000 0.932 86 L HN 0.002 nan 8.230 nan 0.000 0.447 87 K N 0.299 120.740 120.400 0.068 0.000 2.001 87 K HA -0.197 4.125 4.320 0.002 0.000 0.214 87 K C -0.565 176.067 176.600 0.053 0.000 1.050 87 K CA 2.174 58.494 56.287 0.056 0.000 0.934 87 K CB -0.983 31.548 32.500 0.052 0.000 0.718 87 K HN 0.238 nan 8.250 nan 0.000 0.443 88 P HA -0.157 nan 4.420 nan 0.000 0.216 88 P C 1.279 178.636 177.300 0.095 0.000 1.150 88 P CA 0.995 64.133 63.100 0.063 0.000 0.837 88 P CB 0.059 31.800 31.700 0.068 0.000 0.786 89 L N -0.629 120.660 121.223 0.111 0.000 2.005 89 L HA -0.131 4.210 4.340 0.002 0.000 0.207 89 L C 2.364 179.333 176.870 0.165 0.000 1.072 89 L CA 2.009 56.940 54.840 0.151 0.000 0.744 89 L CB -1.262 40.843 42.059 0.076 0.000 0.895 89 L HN -0.120 nan 8.230 nan 0.000 0.433 90 A N -1.165 121.712 122.820 0.095 0.000 1.908 90 A HA -0.288 4.033 4.320 0.002 0.000 0.218 90 A C 2.152 179.769 177.584 0.054 0.000 1.181 90 A CA 1.962 54.087 52.037 0.147 0.000 0.627 90 A CB -0.641 18.434 19.000 0.124 0.000 0.818 90 A HN 0.633 nan 8.150 nan 0.000 0.445 91 Q N 0.082 119.886 119.800 0.007 0.000 2.030 91 Q HA -0.188 4.153 4.340 0.002 0.000 0.204 91 Q C 2.551 178.462 176.000 -0.149 0.000 0.986 91 Q CA 2.277 58.030 55.803 -0.083 0.000 0.843 91 Q CB -0.367 28.346 28.738 -0.041 0.000 0.904 91 Q HN 0.867 nan 8.270 nan 0.000 0.420 92 S N -0.027 115.639 115.700 -0.058 0.000 2.368 92 S HA -0.176 4.296 4.470 0.002 0.000 0.224 92 S C 1.599 176.007 174.600 -0.321 0.000 1.029 92 S CA 1.325 59.402 58.200 -0.205 0.000 0.988 92 S CB -0.462 62.704 63.200 -0.057 0.000 0.838 92 S HN 0.401 nan 8.310 nan 0.000 0.462 93 H N 1.715 120.743 119.070 -0.070 0.000 2.462 93 H HA 0.425 4.982 4.556 0.002 0.000 0.292 93 H C 2.374 177.563 175.328 -0.232 0.000 1.049 93 H CA 1.030 57.099 56.048 0.036 0.000 1.334 93 H CB -0.462 29.429 29.762 0.216 0.000 1.404 93 H HN 0.580 nan 8.280 nan 0.000 0.544 94 A N -0.102 122.422 122.820 -0.493 0.000 1.861 94 A HA -0.110 4.211 4.320 0.002 0.000 0.212 94 A C 2.456 179.264 177.584 -1.294 0.000 1.199 94 A CA 1.786 53.103 52.037 -1.201 0.000 0.613 94 A CB -0.822 17.188 19.000 -1.650 0.000 0.846 94 A HN 0.523 nan 8.150 nan 0.000 0.446 95 T N -2.684 111.297 114.554 -0.955 0.000 3.009 95 T HA 0.048 4.399 4.350 0.002 0.000 0.258 95 T C 1.823 176.295 174.700 -0.380 0.000 1.063 95 T CA 1.543 63.240 62.100 -0.673 0.000 1.139 95 T CB -0.003 68.644 68.868 -0.367 0.000 0.890 95 T HN 0.404 nan 8.240 nan 0.000 0.471 96 K N -0.399 119.740 120.400 -0.436 0.000 2.172 96 K HA 0.090 4.411 4.320 0.002 0.000 0.203 96 K C 2.309 178.686 176.600 -0.372 0.000 1.040 96 K CA 0.350 56.386 56.287 -0.418 0.000 0.974 96 K CB 0.100 32.273 32.500 -0.544 0.000 0.857 96 K HN 0.319 nan 8.250 nan 0.000 0.464 97 H N 1.558 120.487 119.070 -0.235 0.000 2.512 97 H HA 0.130 4.687 4.556 0.001 0.000 0.279 97 H C -0.129 175.090 175.328 -0.182 0.000 0.999 97 H CA 0.685 56.587 56.048 -0.243 0.000 1.283 97 H CB 0.316 29.843 29.762 -0.391 0.000 1.421 97 H HN 0.091 nan 8.280 nan 0.000 0.554 98 K N 0.557 120.886 120.400 -0.120 0.000 3.393 98 K HA -0.136 4.185 4.320 0.002 0.000 0.272 98 K C -0.635 175.937 176.600 -0.047 0.000 1.004 98 K CA 0.266 56.492 56.287 -0.102 0.000 0.764 98 K CB -2.042 30.433 32.500 -0.042 0.000 1.373 98 K HN 0.245 nan 8.250 nan 0.000 0.458 99 I N 2.317 122.897 120.570 0.016 0.000 2.297 99 I HA 0.200 4.371 4.170 0.002 0.000 0.291 99 I C -1.439 174.703 176.117 0.042 0.000 1.033 99 I CA -2.733 58.596 61.300 0.048 0.000 1.253 99 I CB 0.531 38.687 38.000 0.260 0.000 1.396 99 I HN -0.016 nan 8.210 nan 0.000 0.476 100 P HA 0.156 nan 4.420 nan 0.000 0.272 100 P C 1.180 178.379 177.300 -0.168 0.000 1.223 100 P CA -0.386 62.611 63.100 -0.172 0.000 0.784 100 P CB 1.469 32.950 31.700 -0.366 0.000 0.923 101 I N 1.232 121.692 120.570 -0.183 0.000 2.315 101 I HA -0.241 3.930 4.170 0.002 0.000 0.251 101 I C 2.198 178.172 176.117 -0.239 0.000 1.125 101 I CA 1.764 62.887 61.300 -0.294 0.000 1.392 101 I CB -1.412 36.388 38.000 -0.334 0.000 1.065 101 I HN 0.448 nan 8.210 nan 0.000 0.424 102 K N 0.806 121.057 120.400 -0.249 0.000 2.103 102 K HA -0.213 4.108 4.320 0.002 0.000 0.207 102 K C 2.054 178.294 176.600 -0.600 0.000 1.048 102 K CA 1.525 57.574 56.287 -0.397 0.000 0.930 102 K CB -0.344 31.963 32.500 -0.323 0.000 0.716 102 K HN 0.184 nan 8.250 nan 0.000 0.444 103 Y N 0.397 120.422 120.300 -0.459 0.000 2.293 103 Y HA -0.036 4.514 4.550 0.000 0.000 0.291 103 Y C 1.829 177.670 175.900 -0.098 0.000 1.137 103 Y CA 0.586 58.549 58.100 -0.229 0.000 1.202 103 Y CB -0.459 38.049 38.460 0.079 0.000 0.990 103 Y HN 0.003 nan 8.280 nan 0.000 0.537 104 L N -0.391 120.858 121.223 0.043 0.000 2.141 104 L HA -0.165 4.176 4.340 0.002 0.000 0.209 104 L C 2.404 179.293 176.870 0.031 0.000 1.094 104 L CA 1.387 56.261 54.840 0.057 0.000 0.763 104 L CB -0.418 41.606 42.059 -0.057 0.000 0.908 104 L HN 0.193 nan 8.230 nan 0.000 0.437 105 E N 0.334 120.471 120.200 -0.105 0.000 2.072 105 E HA -0.205 4.146 4.350 0.002 0.000 0.191 105 E C 2.200 178.830 176.600 0.050 0.000 0.985 105 E CA 1.154 57.509 56.400 -0.074 0.000 0.801 105 E CB 0.050 29.641 29.700 -0.181 0.000 0.750 105 E HN 0.296 nan 8.360 nan 0.000 0.452 106 F N 1.029 120.957 119.950 -0.037 0.000 2.102 106 F HA -0.146 4.380 4.527 -0.002 0.000 0.298 106 F C 2.391 178.194 175.800 0.006 0.000 1.105 106 F CA 0.744 58.658 58.000 -0.143 0.000 1.239 106 F CB -0.855 37.900 39.000 -0.409 0.000 0.991 106 F HN 0.110 nan 8.300 nan 0.000 0.474 107 I N -0.824 119.895 120.570 0.248 0.000 2.394 107 I HA -0.269 3.903 4.170 0.002 0.000 0.251 107 I C 2.198 178.415 176.117 0.167 0.000 1.136 107 I CA 0.958 62.372 61.300 0.191 0.000 1.425 107 I CB -0.199 37.919 38.000 0.196 0.000 1.079 107 I HN 0.013 nan 8.210 nan 0.000 0.425 108 S N 0.648 116.449 115.700 0.168 0.000 2.382 108 S HA -0.154 4.318 4.470 0.002 0.000 0.228 108 S C 1.781 176.479 174.600 0.163 0.000 1.027 108 S CA 1.091 59.384 58.200 0.155 0.000 0.991 108 S CB -0.217 63.070 63.200 0.144 0.000 0.823 108 S HN 0.478 nan 8.310 nan 0.000 0.469 109 E N 1.629 121.936 120.200 0.177 0.000 2.106 109 E HA -0.032 4.319 4.350 0.002 0.000 0.192 109 E C 2.324 179.036 176.600 0.186 0.000 0.984 109 E CA 1.035 57.547 56.400 0.186 0.000 0.806 109 E CB -0.472 29.352 29.700 0.205 0.000 0.750 109 E HN 0.503 nan 8.360 nan 0.000 0.458 110 A N 1.281 124.199 122.820 0.162 0.000 1.898 110 A HA -0.121 4.200 4.320 0.002 0.000 0.216 110 A C 2.328 179.998 177.584 0.145 0.000 1.181 110 A CA 0.960 53.073 52.037 0.127 0.000 0.620 110 A CB -0.603 18.440 19.000 0.072 0.000 0.819 110 A HN 0.155 nan 8.150 nan 0.000 0.442 111 I N -0.429 120.225 120.570 0.140 0.000 2.226 111 I HA -0.259 3.912 4.170 0.002 0.000 0.245 111 I C 2.283 178.478 176.117 0.131 0.000 1.100 111 I CA 1.353 62.734 61.300 0.136 0.000 1.374 111 I CB -0.333 37.760 38.000 0.155 0.000 1.057 111 I HN 0.294 nan 8.210 nan 0.000 0.413 112 I N -0.035 120.645 120.570 0.183 0.000 2.252 112 I HA -0.327 3.845 4.170 0.002 0.000 0.245 112 I C 2.641 178.896 176.117 0.231 0.000 1.102 112 I CA 1.466 62.911 61.300 0.242 0.000 1.385 112 I CB -0.483 37.695 38.000 0.296 0.000 1.064 112 I HN 0.270 nan 8.210 nan 0.000 0.414 113 H N 0.402 119.553 119.070 0.134 0.000 2.321 113 H HA -0.136 4.420 4.556 -0.000 0.000 0.300 113 H C 2.160 177.540 175.328 0.086 0.000 1.087 113 H CA 1.931 58.054 56.048 0.125 0.000 1.319 113 H CB 0.020 29.831 29.762 0.081 0.000 1.379 113 H HN 0.030 nan 8.280 nan 0.000 0.501 114 V N 0.640 120.629 119.914 0.126 0.000 2.427 114 V HA -0.223 3.898 4.120 0.002 0.000 0.248 114 V C 2.553 178.597 176.094 -0.084 0.000 1.051 114 V CA 1.632 63.940 62.300 0.014 0.000 1.048 114 V CB -0.508 31.337 31.823 0.036 0.000 0.666 114 V HN 0.435 nan 8.190 nan 0.000 0.456 115 L N -0.586 120.557 121.223 -0.134 0.000 2.141 115 L HA -0.185 4.156 4.340 0.002 0.000 0.209 115 L C 2.556 179.230 176.870 -0.328 0.000 1.094 115 L CA 1.802 56.451 54.840 -0.318 0.000 0.763 115 L CB -0.776 40.754 42.059 -0.882 0.000 0.908 115 L HN 0.443 nan 8.230 nan 0.000 0.437 116 H N 0.239 119.170 119.070 -0.232 0.000 2.363 116 H HA -0.131 4.429 4.556 0.007 0.000 0.301 116 H C 2.457 177.744 175.328 -0.068 0.000 1.074 116 H CA 1.609 57.702 56.048 0.075 0.000 1.354 116 H CB 0.145 29.996 29.762 0.149 0.000 1.397 116 H HN 0.312 nan 8.280 nan 0.000 0.516 117 S N -0.437 115.119 115.700 -0.240 0.000 2.436 117 S HA -0.028 4.444 4.470 0.002 0.000 0.228 117 S C 1.973 176.389 174.600 -0.308 0.000 1.014 117 S CA 0.574 58.601 58.200 -0.288 0.000 0.950 117 S CB 0.075 63.136 63.200 -0.231 0.000 0.784 117 S HN 0.419 nan 8.310 nan 0.000 0.504 118 R N -0.016 120.251 120.500 -0.389 0.000 2.237 118 R HA 0.209 4.550 4.340 0.002 0.000 0.195 118 R C 0.099 175.919 176.300 -0.800 0.000 0.956 118 R CA 0.486 56.212 56.100 -0.624 0.000 1.029 118 R CB 0.168 29.956 30.300 -0.853 0.000 0.972 118 R HN 0.539 nan 8.270 nan 0.000 0.493 119 H N -0.803 118.209 119.070 -0.098 0.000 2.616 119 H HA 0.206 4.762 4.556 0.001 0.000 0.229 119 H C -2.206 173.135 175.328 0.023 0.000 1.418 119 H CA -1.862 54.165 56.048 -0.036 0.000 1.248 119 H CB 1.180 30.924 29.762 -0.029 0.000 1.822 119 H HN -0.029 nan 8.280 nan 0.000 0.522 120 P HA -0.160 nan 4.420 nan 0.000 0.214 120 P C 2.005 179.365 177.300 0.099 0.000 1.163 120 P CA 1.832 64.920 63.100 -0.021 0.000 0.889 120 P CB 0.030 31.667 31.700 -0.106 0.000 0.790 121 G N -0.802 108.052 108.800 0.090 0.000 2.448 121 G HA2 -0.202 3.760 3.960 0.002 0.000 0.219 121 G HA3 -0.202 3.760 3.960 0.002 0.000 0.219 121 G C 1.049 176.040 174.900 0.153 0.000 1.127 121 G CA 0.875 46.037 45.100 0.103 0.000 0.766 121 G HN 0.247 nan 8.290 nan 0.000 0.552 122 D N -1.191 119.340 120.400 0.218 0.000 2.395 122 D HA 0.141 4.782 4.640 0.002 0.000 0.213 122 D C -0.532 175.992 176.300 0.373 0.000 1.110 122 D CA -0.281 53.885 54.000 0.278 0.000 0.835 122 D CB 0.526 41.485 40.800 0.265 0.000 0.965 122 D HN 0.238 nan 8.370 nan 0.000 0.505 123 F N 1.309 121.342 119.950 0.138 0.000 2.577 123 F HA 0.373 4.902 4.527 0.004 0.000 0.342 123 F C 0.714 176.617 175.800 0.171 0.000 1.479 123 F CA -0.759 57.336 58.000 0.158 0.000 1.110 123 F CB 0.564 39.680 39.000 0.194 0.000 1.306 123 F HN -0.235 nan 8.300 nan 0.000 0.554 124 G N 0.416 109.224 108.800 0.014 0.000 2.588 124 G HA2 0.383 4.344 3.960 0.002 0.000 0.278 124 G HA3 0.383 4.344 3.960 0.002 0.000 0.278 124 G C 1.082 175.874 174.900 -0.181 0.000 1.307 124 G CA -0.046 45.039 45.100 -0.024 0.000 1.016 124 G HN 0.513 nan 8.290 nan 0.000 0.503 125 A N -0.015 122.729 122.820 -0.126 0.000 1.917 125 A HA -0.173 4.148 4.320 0.002 0.000 0.219 125 A C 2.077 179.555 177.584 -0.177 0.000 1.182 125 A CA 2.546 54.488 52.037 -0.157 0.000 0.633 125 A CB -0.670 18.274 19.000 -0.092 0.000 0.819 125 A HN 0.727 nan 8.150 nan 0.000 0.448 126 D N 0.383 120.702 120.400 -0.134 0.000 2.117 126 D HA -0.055 4.586 4.640 0.002 0.000 0.197 126 D C 1.858 178.066 176.300 -0.153 0.000 0.987 126 D CA 1.658 55.588 54.000 -0.116 0.000 0.829 126 D CB -0.882 39.874 40.800 -0.073 0.000 0.961 126 D HN 0.423 nan 8.370 nan 0.000 0.460 127 A N 0.391 123.090 122.820 -0.201 0.000 1.929 127 A HA -0.188 4.133 4.320 0.002 0.000 0.216 127 A C 2.306 179.617 177.584 -0.455 0.000 1.176 127 A CA 1.648 53.552 52.037 -0.221 0.000 0.628 127 A CB -0.834 18.091 19.000 -0.126 0.000 0.816 127 A HN 0.355 nan 8.150 nan 0.000 0.444 128 Q N -0.437 118.905 119.800 -0.763 0.000 2.084 128 Q HA -0.113 4.228 4.340 0.002 0.000 0.202 128 Q C 2.014 177.868 176.000 -0.243 0.000 0.978 128 Q CA 1.641 57.016 55.803 -0.714 0.000 0.844 128 Q CB -0.500 27.887 28.738 -0.584 0.000 0.898 128 Q HN 0.561 nan 8.270 nan 0.000 0.426 129 G N 0.259 108.940 108.800 -0.199 0.000 2.418 129 G HA2 -0.233 3.728 3.960 0.002 0.000 0.217 129 G HA3 -0.233 3.728 3.960 0.002 0.000 0.217 129 G C 1.450 176.286 174.900 -0.107 0.000 1.158 129 G CA 0.841 45.869 45.100 -0.120 0.000 0.771 129 G HN 0.494 nan 8.290 nan 0.000 0.545 130 A N 0.274 123.022 122.820 -0.120 0.000 1.902 130 A HA 0.019 4.340 4.320 0.002 0.000 0.217 130 A C 2.322 179.843 177.584 -0.106 0.000 1.181 130 A CA 2.243 54.198 52.037 -0.136 0.000 0.623 130 A CB -0.378 18.551 19.000 -0.117 0.000 0.818 130 A HN 0.382 nan 8.150 nan 0.000 0.443 131 M N 0.541 120.144 119.600 0.005 0.000 2.117 131 M HA -0.135 4.346 4.480 0.002 0.000 0.262 131 M C 1.704 178.042 176.300 0.063 0.000 1.065 131 M CA 2.222 57.588 55.300 0.110 0.000 1.114 131 M CB -0.847 31.971 32.600 0.363 0.000 1.361 131 M HN 0.516 nan 8.290 nan 0.000 0.408 132 N N -0.119 118.609 118.700 0.046 0.000 2.104 132 N HA -0.172 4.569 4.740 0.002 0.000 0.190 132 N C 1.533 177.041 175.510 -0.003 0.000 1.024 132 N CA 1.772 54.844 53.050 0.037 0.000 0.853 132 N CB -0.083 38.416 38.487 0.020 0.000 1.008 132 N HN 0.432 nan 8.380 nan 0.000 0.424 133 K N -0.323 120.043 120.400 -0.057 0.000 2.057 133 K HA -0.061 4.260 4.320 0.002 0.000 0.207 133 K C 2.018 178.557 176.600 -0.101 0.000 1.049 133 K CA 1.231 57.462 56.287 -0.093 0.000 0.931 133 K CB -0.246 32.157 32.500 -0.161 0.000 0.714 133 K HN 0.290 nan 8.250 nan 0.000 0.440 134 A N 1.322 124.053 122.820 -0.149 0.000 1.933 134 A HA -0.118 4.203 4.320 0.002 0.000 0.218 134 A C 2.086 179.702 177.584 0.053 0.000 1.175 134 A CA 1.201 53.174 52.037 -0.106 0.000 0.628 134 A CB -0.538 18.381 19.000 -0.135 0.000 0.814 134 A HN 0.160 nan 8.150 nan 0.000 0.444 135 L N -0.823 120.431 121.223 0.051 0.000 2.156 135 L HA -0.153 4.188 4.340 0.002 0.000 0.208 135 L C 2.515 179.481 176.870 0.161 0.000 1.095 135 L CA 1.261 56.172 54.840 0.119 0.000 0.770 135 L CB -0.505 41.616 42.059 0.103 0.000 0.914 135 L HN 0.476 nan 8.230 nan 0.000 0.439 136 E N -0.009 120.240 120.200 0.082 0.000 2.106 136 E HA -0.236 4.115 4.350 0.002 0.000 0.192 136 E C 2.084 178.718 176.600 0.058 0.000 0.984 136 E CA 0.861 57.291 56.400 0.049 0.000 0.806 136 E CB -0.081 29.628 29.700 0.015 0.000 0.750 136 E HN 0.242 nan 8.360 nan 0.000 0.458 137 L N 0.845 122.123 121.223 0.092 0.000 2.017 137 L HA -0.175 4.166 4.340 0.002 0.000 0.208 137 L C 2.133 179.105 176.870 0.170 0.000 1.073 137 L CA 1.596 56.518 54.840 0.136 0.000 0.745 137 L CB -0.676 41.504 42.059 0.201 0.000 0.894 137 L HN 0.081 nan 8.230 nan 0.000 0.432 138 F N 0.508 120.458 119.950 -0.000 0.000 2.095 138 F HA -0.253 4.273 4.527 -0.000 0.000 0.298 138 F C 2.731 178.462 175.800 -0.115 0.000 1.104 138 F CA 2.221 60.149 58.000 -0.121 0.000 1.232 138 F CB -0.458 38.464 39.000 -0.130 0.000 0.987 138 F HN 0.089 nan 8.300 nan 0.000 0.475 139 R N 0.571 120.955 120.500 -0.192 0.000 2.075 139 R HA -0.177 4.164 4.340 0.002 0.000 0.232 139 R C 2.510 178.652 176.300 -0.262 0.000 1.126 139 R CA 1.677 57.580 56.100 -0.329 0.000 0.963 139 R CB -0.364 29.850 30.300 -0.144 0.000 0.858 139 R HN 0.379 nan 8.270 nan 0.000 0.435 140 K N 0.195 120.516 120.400 -0.130 0.000 2.057 140 K HA -0.165 4.156 4.320 0.002 0.000 0.207 140 K C 1.093 177.639 176.600 -0.090 0.000 1.049 140 K CA 2.046 58.280 56.287 -0.088 0.000 0.931 140 K CB -0.006 32.478 32.500 -0.026 0.000 0.714 140 K HN 0.097 nan 8.250 nan 0.000 0.440 141 D N 0.874 121.230 120.400 -0.072 0.000 2.144 141 D HA -0.107 4.534 4.640 0.002 0.000 0.200 141 D C 1.942 178.172 176.300 -0.115 0.000 0.978 141 D CA 0.766 54.745 54.000 -0.035 0.000 0.833 141 D CB 0.010 40.869 40.800 0.098 0.000 0.961 141 D HN 0.213 nan 8.370 nan 0.000 0.470 142 I N 1.088 121.490 120.570 -0.279 0.000 2.315 142 I HA -0.163 4.008 4.170 0.002 0.000 0.248 142 I C 2.380 178.328 176.117 -0.281 0.000 1.117 142 I CA 0.604 61.708 61.300 -0.326 0.000 1.404 142 I CB -1.021 36.604 38.000 -0.624 0.000 1.071 142 I HN -0.112 nan 8.210 nan 0.000 0.419 143 A N 1.013 123.645 122.820 -0.314 0.000 1.908 143 A HA -0.150 4.171 4.320 0.002 0.000 0.218 143 A C 2.576 180.131 177.584 -0.048 0.000 1.181 143 A CA 1.988 53.882 52.037 -0.239 0.000 0.627 143 A CB -0.688 18.195 19.000 -0.195 0.000 0.818 143 A HN 0.418 nan 8.150 nan 0.000 0.445 144 A N -0.606 122.195 122.820 -0.031 0.000 1.902 144 A HA -0.109 4.212 4.320 0.002 0.000 0.217 144 A C 2.042 179.663 177.584 0.060 0.000 1.181 144 A CA 2.104 54.151 52.037 0.016 0.000 0.623 144 A CB -0.332 18.673 19.000 0.008 0.000 0.818 144 A HN 0.362 nan 8.150 nan 0.000 0.443 145 K N -1.056 119.391 120.400 0.077 0.000 2.097 145 K HA -0.050 4.271 4.320 0.002 0.000 0.205 145 K C 1.653 178.367 176.600 0.190 0.000 1.050 145 K CA 1.202 57.558 56.287 0.114 0.000 0.938 145 K CB -0.656 31.908 32.500 0.108 0.000 0.718 145 K HN 0.561 nan 8.250 nan 0.000 0.442 146 Y N 1.199 121.493 120.300 -0.009 0.000 2.181 146 Y HA -0.165 4.387 4.550 0.004 0.000 0.288 146 Y C 2.254 178.199 175.900 0.075 0.000 1.146 146 Y CA 1.341 59.462 58.100 0.036 0.000 1.164 146 Y CB -0.293 38.172 38.460 0.008 0.000 0.982 146 Y HN 0.040 nan 8.280 nan 0.000 0.515 147 K N 0.482 121.003 120.400 0.201 0.000 2.057 147 K HA -0.252 4.069 4.320 0.002 0.000 0.207 147 K C 2.170 178.816 176.600 0.077 0.000 1.049 147 K CA 1.721 58.074 56.287 0.110 0.000 0.931 147 K CB -0.193 32.347 32.500 0.066 0.000 0.714 147 K HN 0.408 nan 8.250 nan 0.000 0.440 148 E N 0.619 120.865 120.200 0.077 0.000 2.085 148 E HA -0.204 4.147 4.350 0.002 0.000 0.194 148 E C 1.820 178.453 176.600 0.055 0.000 0.994 148 E CA 1.219 57.651 56.400 0.053 0.000 0.801 148 E CB -0.052 29.678 29.700 0.050 0.000 0.743 148 E HN 0.361 nan 8.360 nan 0.000 0.453 149 L N -0.591 120.687 121.223 0.091 0.000 2.552 149 L HA 0.119 4.461 4.340 0.002 0.000 0.227 149 L C 1.429 178.356 176.870 0.094 0.000 1.146 149 L CA 0.509 55.425 54.840 0.127 0.000 0.858 149 L CB 0.085 42.251 42.059 0.179 0.000 0.969 149 L HN 0.478 nan 8.230 nan 0.000 0.451 150 G N -0.968 107.853 108.800 0.036 0.000 2.132 150 G HA2 -0.318 3.643 3.960 0.002 0.000 0.228 150 G HA3 -0.318 3.643 3.960 0.002 0.000 0.228 150 G C 0.108 174.859 174.900 -0.248 0.000 1.000 150 G CA -0.145 44.888 45.100 -0.112 0.000 0.693 150 G HN 0.384 nan 8.290 nan 0.000 0.515 151 Y N -0.557 119.710 120.300 -0.054 0.000 2.612 151 Y HA 0.394 4.945 4.550 0.001 0.000 0.250 151 Y C 1.438 177.382 175.900 0.074 0.000 1.175 151 Y CA -0.129 57.931 58.100 -0.067 0.000 1.205 151 Y CB 0.713 39.006 38.460 -0.279 0.000 1.201 151 Y HN 0.308 nan 8.280 nan 0.000 0.532 152 Q N 1.952 121.869 119.800 0.195 0.000 2.348 152 Q HA 0.378 4.719 4.340 0.002 0.000 0.280 152 Q C 0.265 176.331 176.000 0.110 0.000 1.239 152 Q CA 1.003 56.906 55.803 0.166 0.000 0.967 152 Q CB -0.603 28.184 28.738 0.082 0.000 1.307 152 Q HN 0.564 nan 8.270 nan 0.000 0.441 153 G N 0.000 108.886 108.800 0.143 0.000 5.446 153 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 153 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 153 G CA 0.000 45.140 45.100 0.067 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925