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 1m9f_1_B DATA FIRST_RESID 2 DATA SEQUENCE VNPTVFFDIA VDGEPLGRVS FELFADKVPK TAENFRALST GEKGFGYKGS DATA SEQUENCE CFHRIIPGFM CQGGDFTRHN GTGGKSIYGE KFEDENFILK HTGPGILSMA DATA SEQUENCE NAGPNTNGSQ FFICTAKTEW LDGKHVVFGK VKEGMNIVEA MERFGSRNGK DATA SEQUENCE TSKKITIADC GQLE 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.120 176.094 0.044 0.000 1.182 2 V CA 0.000 62.323 62.300 0.039 0.000 1.235 2 V CB 0.000 31.840 31.823 0.028 0.000 1.184 3 N N 3.901 122.636 118.700 0.058 0.000 2.441 3 N HA 0.281 5.021 4.740 -0.000 0.000 0.251 3 N C -2.386 173.141 175.510 0.028 0.000 1.242 3 N CA -0.760 52.322 53.050 0.053 0.000 0.898 3 N CB 0.697 39.229 38.487 0.075 0.000 1.100 3 N HN 0.416 nan 8.380 nan 0.000 0.443 4 P HA 0.067 nan 4.420 nan 0.000 0.266 4 P C -0.530 176.784 177.300 0.023 0.000 1.195 4 P CA 0.358 63.475 63.100 0.030 0.000 0.768 4 P CB 0.478 32.202 31.700 0.040 0.000 0.838 5 T N 1.938 116.518 114.554 0.044 0.000 2.841 5 T HA 0.503 4.853 4.350 -0.000 0.000 0.283 5 T C -0.518 174.250 174.700 0.114 0.000 1.000 5 T CA -0.429 61.706 62.100 0.058 0.000 0.977 5 T CB 1.176 70.069 68.868 0.043 0.000 0.979 5 T HN 0.014 nan 8.240 nan 0.000 0.446 6 V N 3.771 123.781 119.914 0.160 0.000 2.823 6 V HA 0.762 4.881 4.120 -0.000 0.000 0.312 6 V C -1.011 175.216 176.094 0.221 0.000 1.072 6 V CA -0.979 61.426 62.300 0.176 0.000 0.937 6 V CB 1.729 33.676 31.823 0.207 0.000 1.013 6 V HN 0.861 nan 8.190 nan 0.000 0.430 7 F N 2.713 122.727 119.950 0.107 0.000 2.556 7 F HA 0.918 5.445 4.527 -0.000 0.000 0.327 7 F C -1.605 174.392 175.800 0.329 0.000 1.059 7 F CA -1.218 56.835 58.000 0.089 0.000 0.953 7 F CB 1.495 40.531 39.000 0.059 0.000 1.227 7 F HN 0.227 nan 8.300 nan 0.000 0.478 8 F N 1.108 121.232 119.950 0.291 0.000 2.529 8 F HA 0.376 4.903 4.527 -0.000 0.000 0.320 8 F C -0.653 175.350 175.800 0.339 0.000 1.118 8 F CA -1.621 56.536 58.000 0.261 0.000 0.915 8 F CB 1.512 40.724 39.000 0.354 0.000 1.161 8 F HN 0.436 nan 8.300 nan 0.000 0.445 9 D N 3.984 124.691 120.400 0.512 0.000 2.317 9 D HA 0.347 4.987 4.640 -0.000 0.000 0.234 9 D C -0.017 176.430 176.300 0.245 0.000 1.112 9 D CA 0.007 54.207 54.000 0.333 0.000 0.840 9 D CB 1.606 42.581 40.800 0.292 0.000 1.078 9 D HN 0.109 nan 8.370 nan 0.000 0.486 10 I N 1.438 122.133 120.570 0.208 0.000 2.498 10 I HA 0.596 4.766 4.170 -0.000 0.000 0.301 10 I C 0.408 176.587 176.117 0.104 0.000 0.984 10 I CA -0.933 60.469 61.300 0.170 0.000 1.204 10 I CB 1.380 39.474 38.000 0.156 0.000 1.362 10 I HN 0.277 nan 8.210 nan 0.000 0.471 11 A N 5.223 128.087 122.820 0.073 0.000 2.454 11 A HA 0.800 5.120 4.320 -0.000 0.000 0.302 11 A C -1.298 176.270 177.584 -0.026 0.000 1.079 11 A CA -0.505 51.549 52.037 0.029 0.000 0.731 11 A CB 1.837 20.855 19.000 0.030 0.000 1.299 11 A HN 0.354 nan 8.150 nan 0.000 0.413 12 V N 2.121 121.987 119.914 -0.081 0.000 2.407 12 V HA 0.353 4.472 4.120 -0.000 0.000 0.291 12 V C -0.495 175.508 176.094 -0.150 0.000 1.018 12 V CA -0.349 61.823 62.300 -0.214 0.000 0.842 12 V CB 1.182 32.792 31.823 -0.356 0.000 0.996 12 V HN 0.988 nan 8.190 nan 0.000 0.426 13 D N 4.529 124.847 120.400 -0.137 0.000 2.702 13 D HA -0.217 4.423 4.640 -0.000 0.000 0.233 13 D C 1.400 177.673 176.300 -0.044 0.000 1.164 13 D CA 1.887 55.839 54.000 -0.079 0.000 0.638 13 D CB -0.910 39.845 40.800 -0.074 0.000 1.041 13 D HN 1.387 nan 8.370 nan 0.000 0.422 14 G N -0.597 108.183 108.800 -0.034 0.000 2.199 14 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.254 14 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.254 14 G C 0.102 174.998 174.900 -0.005 0.000 0.982 14 G CA 0.409 45.501 45.100 -0.013 0.000 0.632 14 G HN 0.499 nan 8.290 nan 0.000 0.529 15 E N 1.632 121.825 120.200 -0.013 0.000 2.249 15 E HA 0.430 4.780 4.350 -0.000 0.000 0.280 15 E C -2.379 174.226 176.600 0.010 0.000 1.016 15 E CA -2.029 54.371 56.400 0.000 0.000 0.830 15 E CB 1.361 31.061 29.700 0.001 0.000 1.081 15 E HN 0.144 nan 8.360 nan 0.000 0.395 16 P HA -0.074 nan 4.420 nan 0.000 0.269 16 P C -0.257 177.067 177.300 0.039 0.000 1.215 16 P CA -0.044 63.078 63.100 0.036 0.000 0.780 16 P CB 0.657 32.380 31.700 0.038 0.000 0.898 17 L N 1.271 122.525 121.223 0.052 0.000 2.588 17 L HA 0.610 4.950 4.340 -0.000 0.000 0.194 17 L C 0.703 177.608 176.870 0.060 0.000 1.070 17 L CA 1.672 56.550 54.840 0.062 0.000 0.852 17 L CB -0.316 41.787 42.059 0.074 0.000 1.199 17 L HN 0.655 nan 8.230 nan 0.000 0.486 18 G N -0.344 108.497 108.800 0.068 0.000 2.337 18 G HA2 0.233 4.193 3.960 -0.000 0.000 0.298 18 G HA3 0.233 4.193 3.960 -0.000 0.000 0.298 18 G C -1.656 173.295 174.900 0.086 0.000 1.335 18 G CA -0.638 44.498 45.100 0.060 0.000 0.875 18 G HN 0.243 nan 8.290 nan 0.000 0.579 19 R N -0.467 120.071 120.500 0.064 0.000 2.407 19 R HA 0.754 5.094 4.340 -0.000 0.000 0.303 19 R C -0.799 175.524 176.300 0.039 0.000 0.981 19 R CA -0.512 55.645 56.100 0.093 0.000 0.905 19 R CB 1.639 31.964 30.300 0.041 0.000 1.099 19 R HN 0.478 nan 8.270 nan 0.000 0.459 20 V N 2.870 122.806 119.914 0.037 0.000 2.823 20 V HA 0.505 4.625 4.120 -0.000 0.000 0.312 20 V C -0.537 175.356 176.094 -0.334 0.000 1.072 20 V CA -0.759 61.439 62.300 -0.171 0.000 0.937 20 V CB 1.933 33.609 31.823 -0.246 0.000 1.013 20 V HN 1.006 nan 8.190 nan 0.000 0.430 21 S N 2.443 117.844 115.700 -0.498 0.000 2.599 21 S HA 0.906 5.376 4.470 -0.000 0.000 0.294 21 S C -1.296 172.838 174.600 -0.778 0.000 1.094 21 S CA -0.613 57.292 58.200 -0.491 0.000 0.931 21 S CB 1.908 65.019 63.200 -0.148 0.000 1.093 21 S HN 0.370 nan 8.310 nan 0.000 0.488 22 F N 0.266 120.130 119.950 -0.143 0.000 2.556 22 F HA 0.528 5.054 4.527 -0.000 0.000 0.314 22 F C 0.126 175.797 175.800 -0.216 0.000 1.106 22 F CA -0.763 57.099 58.000 -0.229 0.000 0.911 22 F CB 1.877 40.673 39.000 -0.340 0.000 1.190 22 F HN 0.787 nan 8.300 nan 0.000 0.448 23 E N 3.780 123.905 120.200 -0.124 0.000 2.227 23 E HA 0.523 4.872 4.350 -0.000 0.000 0.282 23 E C -1.470 174.812 176.600 -0.531 0.000 1.015 23 E CA -0.448 55.806 56.400 -0.242 0.000 0.823 23 E CB 0.916 30.482 29.700 -0.223 0.000 1.081 23 E HN 0.647 nan 8.360 nan 0.000 0.396 24 L N 4.640 125.634 121.223 -0.380 0.000 2.295 24 L HA 0.342 4.682 4.340 -0.000 0.000 0.285 24 L C -0.597 176.054 176.870 -0.366 0.000 1.035 24 L CA -0.987 53.608 54.840 -0.409 0.000 0.806 24 L CB 0.857 42.884 42.059 -0.054 0.000 1.214 24 L HN 0.613 nan 8.230 nan 0.000 0.426 25 F N 1.968 121.938 119.950 0.033 0.000 2.605 25 F HA 0.244 4.771 4.527 -0.000 0.000 0.352 25 F C 1.292 177.121 175.800 0.048 0.000 1.236 25 F CA -0.563 57.453 58.000 0.028 0.000 1.267 25 F CB -0.132 38.868 39.000 -0.000 0.000 1.632 25 F HN 0.567 nan 8.300 nan 0.000 0.639 26 A N 0.888 123.812 122.820 0.174 0.000 2.119 26 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 26 A C 2.057 179.701 177.584 0.099 0.000 1.153 26 A CA 1.369 53.476 52.037 0.117 0.000 0.692 26 A CB -0.424 18.624 19.000 0.079 0.000 0.799 26 A HN 0.588 nan 8.150 nan 0.000 0.458 27 D N -0.613 119.856 120.400 0.114 0.000 2.277 27 D HA -0.086 4.554 4.640 -0.000 0.000 0.208 27 D C 1.414 177.751 176.300 0.061 0.000 0.962 27 D CA 0.828 54.873 54.000 0.075 0.000 0.865 27 D CB -0.075 40.767 40.800 0.070 0.000 0.939 27 D HN 0.310 nan 8.370 nan 0.000 0.510 28 K N 0.205 120.658 120.400 0.088 0.000 2.367 28 K HA 0.131 4.451 4.320 -0.000 0.000 0.198 28 K C 0.709 177.344 176.600 0.059 0.000 1.132 28 K CA 0.477 56.796 56.287 0.053 0.000 0.941 28 K CB 1.776 34.301 32.500 0.041 0.000 1.052 28 K HN 0.152 nan 8.250 nan 0.000 0.507 29 V N 0.621 120.597 119.914 0.105 0.000 2.384 29 V HA 0.255 4.375 4.120 -0.000 0.000 0.257 29 V C -2.165 173.980 176.094 0.084 0.000 0.969 29 V CA -1.474 60.878 62.300 0.086 0.000 0.910 29 V CB 1.165 33.060 31.823 0.122 0.000 1.150 29 V HN -0.134 nan 8.190 nan 0.000 0.481 30 P HA -0.180 nan 4.420 nan 0.000 0.215 30 P C 1.450 178.767 177.300 0.029 0.000 1.153 30 P CA 1.547 64.673 63.100 0.043 0.000 0.853 30 P CB 0.643 32.355 31.700 0.020 0.000 0.788 31 K N -0.680 119.714 120.400 -0.010 0.000 2.097 31 K HA -0.051 4.269 4.320 -0.000 0.000 0.205 31 K C 2.074 178.662 176.600 -0.020 0.000 1.050 31 K CA 1.627 57.874 56.287 -0.067 0.000 0.938 31 K CB -0.332 32.016 32.500 -0.253 0.000 0.718 31 K HN 0.050 nan 8.250 nan 0.000 0.442 32 T N 0.367 114.957 114.554 0.060 0.000 2.777 32 T HA -0.074 4.276 4.350 -0.000 0.000 0.266 32 T C 1.839 176.474 174.700 -0.109 0.000 1.040 32 T CA 1.164 63.308 62.100 0.074 0.000 1.141 32 T CB -0.174 68.740 68.868 0.075 0.000 0.868 32 T HN 0.308 nan 8.240 nan 0.000 0.444 33 A N 1.530 124.358 122.820 0.014 0.000 1.930 33 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 33 A C 2.222 179.858 177.584 0.087 0.000 1.175 33 A CA 1.807 53.902 52.037 0.097 0.000 0.627 33 A CB -0.537 18.546 19.000 0.138 0.000 0.815 33 A HN 0.452 nan 8.150 nan 0.000 0.443 34 E N 0.859 121.090 120.200 0.051 0.000 2.077 34 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 34 E C 1.791 178.370 176.600 -0.035 0.000 0.989 34 E CA 1.751 58.163 56.400 0.020 0.000 0.800 34 E CB -0.476 29.243 29.700 0.031 0.000 0.746 34 E HN 0.617 nan 8.360 nan 0.000 0.452 35 N N -0.735 117.938 118.700 -0.045 0.000 2.036 35 N HA -0.221 4.519 4.740 -0.000 0.000 0.195 35 N C 1.684 177.183 175.510 -0.020 0.000 1.037 35 N CA 1.843 54.826 53.050 -0.112 0.000 0.855 35 N CB -0.608 37.849 38.487 -0.050 0.000 1.033 35 N HN 0.291 nan 8.380 nan 0.000 0.423 36 F N 1.266 121.168 119.950 -0.079 0.000 2.102 36 F HA -0.058 4.468 4.527 -0.000 0.000 0.298 36 F C 2.616 178.435 175.800 0.031 0.000 1.105 36 F CA 1.392 59.416 58.000 0.039 0.000 1.239 36 F CB -0.372 38.632 39.000 0.006 0.000 0.991 36 F HN 0.020 nan 8.300 nan 0.000 0.474 37 R N 0.520 121.093 120.500 0.122 0.000 2.094 37 R HA -0.224 4.116 4.340 -0.000 0.000 0.239 37 R C 2.338 178.550 176.300 -0.147 0.000 1.137 37 R CA 1.700 57.802 56.100 0.003 0.000 0.943 37 R CB -0.886 29.439 30.300 0.043 0.000 0.850 37 R HN 0.404 nan 8.270 nan 0.000 0.433 38 A N 1.008 123.719 122.820 -0.181 0.000 1.933 38 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 38 A C 2.275 179.623 177.584 -0.393 0.000 1.175 38 A CA 1.209 53.084 52.037 -0.269 0.000 0.628 38 A CB -0.483 18.343 19.000 -0.290 0.000 0.814 38 A HN 0.363 nan 8.150 nan 0.000 0.444 39 L N -0.405 120.534 121.223 -0.473 0.000 2.131 39 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 39 L C 2.719 179.169 176.870 -0.700 0.000 1.092 39 L CA 1.285 55.670 54.840 -0.757 0.000 0.759 39 L CB -0.397 40.994 42.059 -1.113 0.000 0.903 39 L HN 0.300 nan 8.230 nan 0.000 0.435 40 S N -0.675 114.761 115.700 -0.440 0.000 2.371 40 S HA -0.143 4.327 4.470 -0.000 0.000 0.224 40 S C 2.086 176.553 174.600 -0.221 0.000 1.029 40 S CA 1.770 59.840 58.200 -0.217 0.000 0.978 40 S CB -0.303 62.779 63.200 -0.198 0.000 0.833 40 S HN 0.641 nan 8.310 nan 0.000 0.466 41 T N -1.484 112.932 114.554 -0.229 0.000 3.043 41 T HA 0.303 4.653 4.350 -0.000 0.000 0.263 41 T C 1.649 176.225 174.700 -0.207 0.000 1.094 41 T CA 0.994 62.985 62.100 -0.182 0.000 1.127 41 T CB -0.332 68.447 68.868 -0.149 0.000 0.905 41 T HN 0.571 nan 8.240 nan 0.000 0.490 42 G N 2.405 111.030 108.800 -0.292 0.000 2.148 42 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.254 42 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.254 42 G C 0.680 175.399 174.900 -0.302 0.000 0.981 42 G CA 0.629 45.540 45.100 -0.315 0.000 0.670 42 G HN 0.804 nan 8.290 nan 0.000 0.528 43 E N -0.057 119.975 120.200 -0.281 0.000 2.401 43 E HA -0.098 4.252 4.350 -0.000 0.000 0.199 43 E C 1.676 178.090 176.600 -0.311 0.000 1.023 43 E CA 1.007 57.259 56.400 -0.246 0.000 0.859 43 E CB -0.115 29.465 29.700 -0.199 0.000 0.780 43 E HN 0.373 nan 8.360 nan 0.000 0.523 44 K N -0.018 120.085 120.400 -0.495 0.000 2.404 44 K HA 0.093 4.412 4.320 -0.000 0.000 0.194 44 K C 1.205 177.464 176.600 -0.569 0.000 1.023 44 K CA 0.689 56.603 56.287 -0.621 0.000 1.094 44 K CB 0.870 32.752 32.500 -1.030 0.000 0.841 44 K HN 0.381 nan 8.250 nan 0.000 0.523 45 G N 1.859 110.410 108.800 -0.416 0.000 2.157 45 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.248 45 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.248 45 G C 0.004 174.843 174.900 -0.101 0.000 0.979 45 G CA 0.427 45.408 45.100 -0.198 0.000 0.650 45 G HN 0.375 nan 8.290 nan 0.000 0.529 46 F N -2.600 117.211 119.950 -0.230 0.000 2.693 46 F HA 0.795 5.321 4.527 -0.000 0.000 0.309 46 F C 0.333 175.747 175.800 -0.642 0.000 1.129 46 F CA -0.445 57.344 58.000 -0.352 0.000 0.948 46 F CB 1.103 39.970 39.000 -0.222 0.000 1.315 46 F HN 1.215 nan 8.300 nan 0.000 0.447 47 G N 0.575 108.896 108.800 -0.800 0.000 2.351 47 G HA2 0.141 4.101 3.960 -0.000 0.000 0.279 47 G HA3 0.141 4.101 3.960 -0.000 0.000 0.279 47 G C -1.334 173.127 174.900 -0.731 0.000 1.297 47 G CA -0.477 44.018 45.100 -1.009 0.000 0.886 47 G HN 0.650 nan 8.290 nan 0.000 0.493 48 Y N 0.684 120.770 120.300 -0.357 0.000 2.457 48 Y HA 0.234 4.784 4.550 -0.000 0.000 0.292 48 Y C 1.944 177.725 175.900 -0.198 0.000 1.125 48 Y CA 0.728 58.697 58.100 -0.218 0.000 1.254 48 Y CB -0.028 38.275 38.460 -0.260 0.000 1.012 48 Y HN 0.394 nan 8.280 nan 0.000 0.555 49 K N 0.387 120.750 120.400 -0.063 0.000 2.447 49 K HA 0.213 4.533 4.320 -0.000 0.000 0.281 49 K C 1.191 177.787 176.600 -0.008 0.000 1.031 49 K CA 1.023 57.280 56.287 -0.051 0.000 1.019 49 K CB -0.112 32.349 32.500 -0.064 0.000 0.918 49 K HN 0.503 nan 8.250 nan 0.000 0.476 50 G N 2.301 111.104 108.800 0.005 0.000 2.199 50 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.254 50 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.254 50 G C 0.090 175.022 174.900 0.054 0.000 0.982 50 G CA 0.486 45.601 45.100 0.026 0.000 0.632 50 G HN 0.857 nan 8.290 nan 0.000 0.529 51 S N -0.467 115.283 115.700 0.083 0.000 2.624 51 S HA 0.671 5.141 4.470 -0.000 0.000 0.263 51 S C 0.788 175.431 174.600 0.072 0.000 1.287 51 S CA 0.109 58.397 58.200 0.146 0.000 0.990 51 S CB 1.700 65.031 63.200 0.218 0.000 0.950 51 S HN 1.843 nan 8.310 nan 0.000 0.561 52 C N -0.531 118.827 119.300 0.097 0.000 2.719 52 C HA 0.815 5.274 4.460 -0.000 0.000 0.327 52 C C -0.616 174.384 174.990 0.016 0.000 1.238 52 C CA -1.321 57.753 59.018 0.093 0.000 1.727 52 C CB -0.263 27.550 27.740 0.120 0.000 2.256 52 C HN 0.730 nan 8.230 nan 0.000 0.489 53 F N 2.759 122.746 119.950 0.061 0.000 2.423 53 F HA 0.284 4.811 4.527 -0.000 0.000 0.356 53 F C 2.066 177.876 175.800 0.017 0.000 1.170 53 F CA -0.056 57.949 58.000 0.009 0.000 1.163 53 F CB 0.037 39.045 39.000 0.015 0.000 1.318 53 F HN 0.807 nan 8.300 nan 0.000 0.569 54 H N 2.008 121.125 119.070 0.079 0.000 2.529 54 H HA 0.134 4.689 4.556 -0.000 0.000 0.277 54 H C 0.341 175.717 175.328 0.080 0.000 0.999 54 H CA 0.256 56.346 56.048 0.071 0.000 1.256 54 H CB 0.354 30.135 29.762 0.032 0.000 1.402 54 H HN 0.469 nan 8.280 nan 0.000 0.566 55 R N 0.794 121.080 120.500 -0.356 0.000 2.518 55 R HA 0.487 4.827 4.340 -0.000 0.000 0.296 55 R C -1.793 174.464 176.300 -0.072 0.000 1.080 55 R CA -0.432 55.554 56.100 -0.189 0.000 0.922 55 R CB 1.159 31.273 30.300 -0.311 0.000 1.184 55 R HN 0.125 nan 8.270 nan 0.000 0.445 56 I N 6.592 127.176 120.570 0.023 0.000 2.468 56 I HA 0.376 4.546 4.170 -0.000 0.000 0.285 56 I C -0.507 175.653 176.117 0.071 0.000 1.039 56 I CA -0.704 60.627 61.300 0.051 0.000 1.074 56 I CB 2.085 40.134 38.000 0.082 0.000 1.228 56 I HN 0.516 nan 8.210 nan 0.000 0.436 57 I N 8.074 128.696 120.570 0.086 0.000 2.390 57 I HA 0.320 4.490 4.170 -0.000 0.000 0.283 57 I C -2.362 173.848 176.117 0.155 0.000 1.016 57 I CA -2.062 59.331 61.300 0.154 0.000 1.151 57 I CB 1.645 39.826 38.000 0.302 0.000 1.293 57 I HN 0.166 nan 8.210 nan 0.000 0.458 58 P HA 0.035 nan 4.420 nan 0.000 0.261 58 P C 0.917 178.293 177.300 0.127 0.000 1.183 58 P CA 0.772 63.925 63.100 0.089 0.000 0.761 58 P CB 0.557 32.286 31.700 0.048 0.000 0.785 59 G N 1.591 110.470 108.800 0.131 0.000 2.179 59 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.260 59 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.260 59 G C 0.166 175.234 174.900 0.280 0.000 0.977 59 G CA 0.244 45.439 45.100 0.158 0.000 0.641 59 G HN 0.518 nan 8.290 nan 0.000 0.533 60 F N 0.307 120.307 119.950 0.083 0.000 1.939 60 F HA 0.744 5.271 4.527 -0.000 0.000 0.225 60 F C 0.422 176.275 175.800 0.087 0.000 1.213 60 F CA 1.441 59.503 58.000 0.103 0.000 1.303 60 F CB 0.213 39.270 39.000 0.095 0.000 1.808 60 F HN 0.508 nan 8.300 nan 0.000 0.329 61 M N -0.233 119.221 119.600 -0.243 0.000 3.012 61 M HA 0.506 4.986 4.480 -0.000 0.000 0.272 61 M C -1.987 174.249 176.300 -0.107 0.000 1.187 61 M CA -1.062 54.088 55.300 -0.249 0.000 0.813 61 M CB 1.831 34.123 32.600 -0.513 0.000 1.626 61 M HN -0.019 nan 8.290 nan 0.000 0.507 62 C N 1.390 120.706 119.300 0.027 0.000 2.319 62 C HA 0.782 5.241 4.460 -0.000 0.000 0.323 62 C C -0.696 174.456 174.990 0.270 0.000 1.277 62 C CA -0.325 58.760 59.018 0.112 0.000 1.517 62 C CB 1.015 28.783 27.740 0.047 0.000 2.206 62 C HN 0.839 nan 8.230 nan 0.000 0.486 63 Q N 2.000 121.882 119.800 0.135 0.000 2.312 63 Q HA 0.690 5.030 4.340 -0.000 0.000 0.263 63 Q C -0.068 175.715 176.000 -0.362 0.000 0.995 63 Q CA -0.088 55.659 55.803 -0.093 0.000 0.853 63 Q CB 1.854 30.457 28.738 -0.226 0.000 1.300 63 Q HN 0.965 nan 8.270 nan 0.000 0.448 64 G N 0.143 108.404 108.800 -0.898 0.000 3.058 64 G HA2 0.574 4.534 3.960 -0.000 0.000 0.282 64 G HA3 0.574 4.534 3.960 -0.000 0.000 0.282 64 G C 0.145 174.494 174.900 -0.919 0.000 1.248 64 G CA -0.227 44.249 45.100 -1.040 0.000 0.822 64 G HN 1.115 nan 8.290 nan 0.000 0.579 65 G N -0.650 107.829 108.800 -0.535 0.000 2.157 65 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.248 65 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.248 65 G C 0.152 175.193 174.900 0.235 0.000 0.979 65 G CA 0.711 45.858 45.100 0.078 0.000 0.650 65 G HN 0.898 nan 8.290 nan 0.000 0.529 66 D N 0.790 121.196 120.400 0.010 0.000 2.517 66 D HA 0.400 5.040 4.640 -0.000 0.000 0.220 66 D C 1.494 177.664 176.300 -0.217 0.000 1.158 66 D CA -0.944 52.950 54.000 -0.177 0.000 0.992 66 D CB -0.826 39.774 40.800 -0.333 0.000 1.058 66 D HN 0.377 nan 8.370 nan 0.000 0.516 67 F N 0.848 120.745 119.950 -0.089 0.000 2.811 67 F HA 0.137 4.664 4.527 -0.000 0.000 0.301 67 F C 1.664 177.287 175.800 -0.296 0.000 1.151 67 F CA 0.413 58.357 58.000 -0.093 0.000 1.412 67 F CB -0.441 38.597 39.000 0.065 0.000 1.113 67 F HN 0.156 nan 8.300 nan 0.000 0.579 68 T N -2.443 111.734 114.554 -0.629 0.000 3.038 68 T HA 0.262 4.611 4.350 -0.000 0.000 0.244 68 T C 1.687 176.083 174.700 -0.506 0.000 1.016 68 T CA 0.056 61.868 62.100 -0.479 0.000 1.098 68 T CB -0.069 68.540 68.868 -0.432 0.000 0.954 68 T HN 0.343 nan 8.240 nan 0.000 0.469 69 R N -0.376 119.780 120.500 -0.573 0.000 2.469 69 R HA 0.296 4.635 4.340 -0.000 0.000 0.250 69 R C 0.007 176.116 176.300 -0.318 0.000 0.909 69 R CA 0.009 55.901 56.100 -0.347 0.000 1.050 69 R CB 0.245 30.419 30.300 -0.209 0.000 1.256 69 R HN 0.384 nan 8.270 nan 0.000 0.550 70 H N 0.409 119.384 119.070 -0.158 0.000 2.992 70 H HA -0.127 4.429 4.556 -0.000 0.000 0.266 70 H C -0.331 174.853 175.328 -0.240 0.000 1.200 70 H CA 1.310 57.270 56.048 -0.147 0.000 1.135 70 H CB -1.785 27.945 29.762 -0.053 0.000 1.282 70 H HN 0.511 nan 8.280 nan 0.000 0.351 71 N N -1.630 116.849 118.700 -0.368 0.000 2.073 71 N HA 0.243 4.983 4.740 -0.000 0.000 0.227 71 N C 1.306 176.535 175.510 -0.468 0.000 1.367 71 N CA 0.832 53.682 53.050 -0.334 0.000 0.775 71 N CB 0.488 38.922 38.487 -0.090 0.000 1.234 71 N HN 0.391 nan 8.380 nan 0.000 0.512 72 G N 0.132 108.463 108.800 -0.782 0.000 2.234 72 G HA2 -0.340 3.619 3.960 -0.000 0.000 0.235 72 G HA3 -0.340 3.619 3.960 -0.000 0.000 0.235 72 G C 0.917 175.720 174.900 -0.161 0.000 0.997 72 G CA 0.799 45.697 45.100 -0.336 0.000 0.623 72 G HN 0.805 nan 8.290 nan 0.000 0.514 73 T N -1.280 113.168 114.554 -0.177 0.000 3.060 73 T HA 0.564 4.914 4.350 -0.000 0.000 0.249 73 T C 1.382 175.996 174.700 -0.142 0.000 1.079 73 T CA 1.271 63.300 62.100 -0.117 0.000 1.013 73 T CB 0.855 69.667 68.868 -0.094 0.000 0.975 73 T HN 1.371 nan 8.240 nan 0.000 0.518 74 G N -0.222 108.453 108.800 -0.209 0.000 3.122 74 G HA2 0.665 4.625 3.960 -0.000 0.000 0.180 74 G HA3 0.665 4.625 3.960 -0.000 0.000 0.180 74 G C 0.176 174.903 174.900 -0.289 0.000 1.279 74 G CA -0.493 44.454 45.100 -0.254 0.000 0.987 74 G HN 1.102 nan 8.290 nan 0.000 0.589 75 G N -1.170 107.355 108.800 -0.458 0.000 2.662 75 G HA2 0.447 4.407 3.960 -0.000 0.000 0.686 75 G HA3 0.447 4.407 3.960 -0.000 0.000 0.686 75 G C -0.621 174.036 174.900 -0.405 0.000 1.271 75 G CA 0.130 44.872 45.100 -0.596 0.000 0.816 75 G HN 1.418 nan 8.290 nan 0.000 0.608 76 K N -1.428 118.758 120.400 -0.356 0.000 2.575 76 K HA 0.797 5.117 4.320 -0.000 0.000 0.279 76 K C 0.058 176.758 176.600 0.166 0.000 0.969 76 K CA -0.306 55.939 56.287 -0.071 0.000 0.868 76 K CB 1.475 33.891 32.500 -0.141 0.000 1.457 76 K HN 1.649 nan 8.250 nan 0.000 0.426 77 S N 0.432 116.264 115.700 0.219 0.000 2.707 77 S HA 0.282 4.752 4.470 -0.000 0.000 0.276 77 S C 1.423 176.103 174.600 0.133 0.000 1.179 77 S CA -0.693 57.670 58.200 0.272 0.000 0.992 77 S CB 0.298 63.783 63.200 0.475 0.000 1.030 77 S HN 0.819 nan 8.310 nan 0.000 0.554 78 I N -2.000 118.490 120.570 -0.133 0.000 3.176 78 I HA 0.090 4.260 4.170 -0.000 0.000 0.275 78 I C 0.283 176.163 176.117 -0.395 0.000 1.298 78 I CA 0.771 61.900 61.300 -0.285 0.000 1.445 78 I CB -0.529 37.136 38.000 -0.558 0.000 1.075 78 I HN 0.610 nan 8.210 nan 0.000 0.482 79 Y N 1.761 122.057 120.300 -0.005 0.000 2.557 79 Y HA 0.651 5.200 4.550 -0.000 0.000 0.247 79 Y C 1.112 177.035 175.900 0.038 0.000 1.164 79 Y CA -0.068 58.018 58.100 -0.022 0.000 1.218 79 Y CB 0.490 38.885 38.460 -0.107 0.000 1.210 79 Y HN 0.319 nan 8.280 nan 0.000 0.529 80 G N -0.151 108.761 108.800 0.186 0.000 2.369 80 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.295 80 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.295 80 G C 0.091 175.070 174.900 0.132 0.000 1.298 80 G CA -0.613 44.571 45.100 0.141 0.000 0.940 80 G HN -0.005 nan 8.290 nan 0.000 0.536 81 E N -0.135 120.116 120.200 0.084 0.000 2.118 81 E HA -0.068 4.281 4.350 -0.000 0.000 0.195 81 E C 0.465 177.128 176.600 0.105 0.000 0.992 81 E CA 1.137 57.568 56.400 0.052 0.000 0.804 81 E CB -0.035 29.678 29.700 0.021 0.000 0.741 81 E HN 0.244 nan 8.360 nan 0.000 0.458 82 K N -0.566 119.927 120.400 0.156 0.000 2.556 82 K HA 0.359 4.679 4.320 -0.000 0.000 0.274 82 K C -0.768 176.012 176.600 0.299 0.000 0.966 82 K CA -0.660 55.737 56.287 0.183 0.000 0.865 82 K CB 1.530 34.068 32.500 0.063 0.000 1.444 82 K HN -0.053 nan 8.250 nan 0.000 0.433 83 F N -0.978 119.014 119.950 0.070 0.000 2.650 83 F HA 0.621 5.148 4.527 -0.000 0.000 0.320 83 F C 0.304 176.100 175.800 -0.006 0.000 1.091 83 F CA -1.139 56.870 58.000 0.016 0.000 0.962 83 F CB 0.672 39.659 39.000 -0.022 0.000 1.363 83 F HN 0.337 nan 8.300 nan 0.000 0.482 84 E N 0.151 120.436 120.200 0.142 0.000 2.342 84 E HA 0.144 4.494 4.350 -0.000 0.000 0.257 84 E C -1.130 175.436 176.600 -0.057 0.000 1.150 84 E CA -0.424 55.980 56.400 0.007 0.000 0.926 84 E CB 0.370 30.086 29.700 0.026 0.000 1.074 84 E HN 0.606 nan 8.360 nan 0.000 0.449 85 D N 1.731 122.078 120.400 -0.088 0.000 2.358 85 D HA 0.018 4.658 4.640 -0.000 0.000 0.258 85 D C 0.667 176.835 176.300 -0.220 0.000 1.223 85 D CA 0.111 53.996 54.000 -0.191 0.000 0.886 85 D CB 0.986 41.679 40.800 -0.178 0.000 1.120 85 D HN 0.494 nan 8.370 nan 0.000 0.482 86 E N 1.641 121.719 120.200 -0.203 0.000 2.028 86 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 86 E C 0.236 176.717 176.600 -0.197 0.000 0.988 86 E CA 0.907 57.231 56.400 -0.127 0.000 0.799 86 E CB 0.249 29.917 29.700 -0.054 0.000 0.755 86 E HN 0.628 nan 8.360 nan 0.000 0.447 87 N N -2.668 115.818 118.700 -0.357 0.000 3.322 87 N HA 0.064 4.804 4.740 -0.000 0.000 0.233 87 N C -1.377 173.778 175.510 -0.592 0.000 1.399 87 N CA -0.611 52.226 53.050 -0.355 0.000 0.894 87 N CB -0.050 38.365 38.487 -0.120 0.000 1.440 87 N HN -0.150 nan 8.380 nan 0.000 0.503 88 F N 0.202 120.177 119.950 0.042 0.000 2.855 88 F HA 0.530 5.057 4.527 -0.000 0.000 0.317 88 F C 1.249 177.064 175.800 0.024 0.000 1.169 88 F CA -0.679 57.349 58.000 0.047 0.000 1.299 88 F CB -0.232 38.804 39.000 0.062 0.000 0.962 88 F HN 0.430 nan 8.300 nan 0.000 0.506 89 I N -0.097 120.522 120.570 0.082 0.000 2.163 89 I HA -0.227 3.943 4.170 -0.000 0.000 0.243 89 I C 0.952 177.081 176.117 0.019 0.000 1.085 89 I CA 1.228 62.554 61.300 0.043 0.000 1.347 89 I CB -0.117 37.882 38.000 -0.002 0.000 1.044 89 I HN 0.012 nan 8.210 nan 0.000 0.408 90 L N 1.737 122.959 121.223 -0.002 0.000 2.326 90 L HA 0.229 4.569 4.340 -0.000 0.000 0.278 90 L C 0.076 176.917 176.870 -0.048 0.000 1.092 90 L CA -0.332 54.475 54.840 -0.054 0.000 0.810 90 L CB 0.552 42.556 42.059 -0.093 0.000 1.153 90 L HN 0.021 nan 8.230 nan 0.000 0.439 91 K N 0.746 121.100 120.400 -0.078 0.000 2.280 91 K HA 0.391 4.711 4.320 -0.000 0.000 0.234 91 K C -0.714 175.776 176.600 -0.183 0.000 1.028 91 K CA -0.943 55.305 56.287 -0.064 0.000 0.882 91 K CB 0.976 33.488 32.500 0.021 0.000 1.194 91 K HN 0.382 nan 8.250 nan 0.000 0.458 92 H N 0.551 119.623 119.070 0.004 0.000 2.882 92 H HA 0.109 4.665 4.556 -0.000 0.000 0.258 92 H C 0.502 175.813 175.328 -0.028 0.000 1.579 92 H CA -0.053 55.980 56.048 -0.024 0.000 1.340 92 H CB -0.283 29.446 29.762 -0.055 0.000 1.645 92 H HN 0.527 nan 8.280 nan 0.000 0.541 93 T N -1.030 113.540 114.554 0.027 0.000 3.107 93 T HA 0.426 4.776 4.350 -0.000 0.000 0.249 93 T C 1.057 175.777 174.700 0.032 0.000 1.096 93 T CA 0.133 62.248 62.100 0.026 0.000 1.012 93 T CB 0.327 69.195 68.868 -0.001 0.000 0.977 93 T HN 0.637 nan 8.240 nan 0.000 0.527 94 G N 1.247 110.071 108.800 0.040 0.000 2.343 94 G HA2 0.395 4.355 3.960 -0.000 0.000 0.289 94 G HA3 0.395 4.355 3.960 -0.000 0.000 0.289 94 G C -3.305 171.621 174.900 0.043 0.000 1.295 94 G CA -1.172 43.955 45.100 0.044 0.000 0.869 94 G HN 0.026 nan 8.290 nan 0.000 0.522 95 P HA 0.364 nan 4.420 nan 0.000 0.265 95 P C 1.036 178.351 177.300 0.026 0.000 1.193 95 P CA 2.072 65.196 63.100 0.040 0.000 0.765 95 P CB 0.873 32.596 31.700 0.038 0.000 0.823 96 G N 2.232 111.048 108.800 0.028 0.000 2.195 96 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.246 96 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.246 96 G C 0.252 175.147 174.900 -0.009 0.000 0.984 96 G CA -0.523 44.589 45.100 0.021 0.000 0.633 96 G HN 0.460 nan 8.290 nan 0.000 0.525 97 I N 0.933 121.484 120.570 -0.031 0.000 2.752 97 I HA 0.317 4.487 4.170 -0.000 0.000 0.287 97 I C 0.558 176.538 176.117 -0.228 0.000 1.188 97 I CA -0.199 61.034 61.300 -0.111 0.000 1.427 97 I CB 0.992 38.939 38.000 -0.088 0.000 1.365 97 I HN 0.239 nan 8.210 nan 0.000 0.585 98 L N 6.604 127.568 121.223 -0.431 0.000 2.333 98 L HA 0.547 4.887 4.340 -0.000 0.000 0.280 98 L C -0.314 175.985 176.870 -0.951 0.000 1.004 98 L CA 0.348 54.758 54.840 -0.717 0.000 0.820 98 L CB 1.610 43.060 42.059 -1.014 0.000 1.247 98 L HN 0.627 nan 8.230 nan 0.000 0.416 99 S N 4.688 119.906 115.700 -0.803 0.000 2.595 99 S HA 0.713 5.183 4.470 -0.000 0.000 0.281 99 S C -0.870 173.701 174.600 -0.049 0.000 1.117 99 S CA -0.832 57.089 58.200 -0.464 0.000 0.873 99 S CB 1.231 64.035 63.200 -0.660 0.000 1.108 99 S HN 0.588 nan 8.310 nan 0.000 0.477 100 M N 3.167 123.000 119.600 0.388 0.000 2.162 100 M HA 0.392 4.872 4.480 -0.000 0.000 0.356 100 M C 0.581 177.265 176.300 0.641 0.000 1.303 100 M CA -0.398 55.182 55.300 0.466 0.000 1.116 100 M CB 0.246 33.020 32.600 0.290 0.000 1.632 100 M HN 0.810 nan 8.290 nan 0.000 0.469 101 A N 4.922 128.105 122.820 0.605 0.000 2.406 101 A HA 0.480 4.800 4.320 -0.000 0.000 0.243 101 A C 0.279 178.095 177.584 0.387 0.000 1.082 101 A CA -0.136 52.222 52.037 0.535 0.000 0.786 101 A CB 0.040 19.245 19.000 0.341 0.000 1.029 101 A HN 0.968 nan 8.150 nan 0.000 0.495 102 N N -2.032 116.869 118.700 0.336 0.000 3.106 102 N HA 0.556 5.296 4.740 -0.000 0.000 0.253 102 N C -0.786 174.801 175.510 0.129 0.000 1.506 102 N CA -0.085 53.060 53.050 0.158 0.000 0.876 102 N CB 1.100 39.631 38.487 0.072 0.000 1.452 102 N HN 0.740 nan 8.380 nan 0.000 0.542 103 A N -0.792 122.066 122.820 0.063 0.000 2.793 103 A HA 0.788 5.107 4.320 -0.000 0.000 0.301 103 A C 0.719 178.316 177.584 0.022 0.000 1.172 103 A CA 0.226 52.291 52.037 0.047 0.000 0.973 103 A CB -1.381 17.637 19.000 0.030 0.000 1.164 103 A HN 1.702 nan 8.150 nan 0.000 0.542 104 G N -0.322 108.480 108.800 0.004 0.000 2.423 104 G HA2 0.131 4.090 3.960 -0.000 0.000 0.684 104 G HA3 0.131 4.090 3.960 -0.000 0.000 0.684 104 G C -3.463 171.429 174.900 -0.014 0.000 1.309 104 G CA -0.909 44.184 45.100 -0.012 0.000 0.950 104 G HN 0.103 nan 8.290 nan 0.000 0.587 105 P HA 0.191 nan 4.420 nan 0.000 0.266 105 P C 0.280 177.591 177.300 0.018 0.000 1.195 105 P CA 0.542 63.661 63.100 0.031 0.000 0.768 105 P CB 0.199 31.924 31.700 0.043 0.000 0.838 106 N N -0.335 118.373 118.700 0.013 0.000 2.735 106 N HA -0.138 4.602 4.740 -0.000 0.000 0.248 106 N C -0.078 175.405 175.510 -0.044 0.000 1.083 106 N CA 1.571 54.608 53.050 -0.022 0.000 0.703 106 N CB -2.124 36.367 38.487 0.007 0.000 1.005 106 N HN 0.597 nan 8.380 nan 0.000 0.550 107 T N -3.907 110.608 114.554 -0.065 0.000 3.380 107 T HA 0.146 4.495 4.350 -0.000 0.000 0.289 107 T C 0.199 174.834 174.700 -0.109 0.000 1.012 107 T CA -0.630 61.435 62.100 -0.058 0.000 0.944 107 T CB 0.307 69.165 68.868 -0.017 0.000 1.172 107 T HN 0.043 nan 8.240 nan 0.000 0.502 108 N N 1.511 120.039 118.700 -0.285 0.000 2.454 108 N HA 0.343 5.082 4.740 -0.000 0.000 0.260 108 N C 0.747 176.102 175.510 -0.258 0.000 1.218 108 N CA 0.670 53.450 53.050 -0.450 0.000 0.904 108 N CB 1.493 39.266 38.487 -1.190 0.000 1.065 108 N HN 0.611 nan 8.380 nan 0.000 0.462 109 G N 0.376 109.191 108.800 0.025 0.000 2.890 109 G HA2 0.057 4.016 3.960 -0.000 0.000 0.199 109 G HA3 0.057 4.016 3.960 -0.000 0.000 0.199 109 G C 0.506 175.606 174.900 0.334 0.000 1.729 109 G CA 0.004 45.223 45.100 0.198 0.000 0.767 109 G HN 0.516 nan 8.290 nan 0.000 0.804 110 S N -0.551 115.328 115.700 0.298 0.000 2.578 110 S HA 0.299 4.769 4.470 -0.000 0.000 0.228 110 S C 0.642 175.605 174.600 0.604 0.000 1.022 110 S CA -0.168 58.335 58.200 0.504 0.000 0.967 110 S CB 0.287 63.830 63.200 0.572 0.000 0.914 110 S HN 0.404 nan 8.310 nan 0.000 0.515 111 Q N 1.135 121.154 119.800 0.364 0.000 2.340 111 Q HA 0.572 4.912 4.340 -0.000 0.000 0.249 111 Q C -0.766 175.465 176.000 0.384 0.000 0.957 111 Q CA -0.260 55.701 55.803 0.263 0.000 0.882 111 Q CB 0.700 29.522 28.738 0.140 0.000 1.235 111 Q HN 0.641 nan 8.270 nan 0.000 0.439 112 F N -0.503 119.611 119.950 0.273 0.000 2.715 112 F HA 0.787 5.313 4.527 -0.000 0.000 0.318 112 F C -1.369 174.606 175.800 0.293 0.000 1.141 112 F CA -1.623 56.549 58.000 0.286 0.000 0.950 112 F CB 1.072 40.249 39.000 0.295 0.000 1.374 112 F HN 0.436 nan 8.300 nan 0.000 0.477 113 F N -0.477 119.654 119.950 0.302 0.000 2.645 113 F HA 0.850 5.377 4.527 -0.000 0.000 0.310 113 F C -1.901 174.021 175.800 0.203 0.000 1.102 113 F CA -1.950 56.141 58.000 0.151 0.000 0.952 113 F CB 1.535 40.490 39.000 -0.075 0.000 1.326 113 F HN 0.458 nan 8.300 nan 0.000 0.456 114 I N 2.500 123.252 120.570 0.302 0.000 2.382 114 I HA 0.362 4.532 4.170 -0.000 0.000 0.286 114 I C -0.651 175.556 176.117 0.151 0.000 1.002 114 I CA -0.651 60.749 61.300 0.167 0.000 1.135 114 I CB 1.370 39.532 38.000 0.270 0.000 1.288 114 I HN 0.713 nan 8.210 nan 0.000 0.448 115 C N 3.475 122.840 119.300 0.108 0.000 2.676 115 C HA 0.229 4.688 4.460 -0.000 0.000 0.416 115 C C 1.690 176.722 174.990 0.071 0.000 1.299 115 C CA -0.228 58.849 59.018 0.099 0.000 2.048 115 C CB 0.055 27.863 27.740 0.114 0.000 2.713 115 C HN 0.870 nan 8.230 nan 0.000 0.624 116 T N -1.662 112.934 114.554 0.070 0.000 3.182 116 T HA 0.581 4.931 4.350 -0.000 0.000 0.277 116 T C -0.120 174.636 174.700 0.094 0.000 1.013 116 T CA 0.340 62.483 62.100 0.073 0.000 0.900 116 T CB 0.005 68.912 68.868 0.066 0.000 1.098 116 T HN 1.193 nan 8.240 nan 0.000 0.543 117 A N 0.700 123.587 122.820 0.111 0.000 2.540 117 A HA 0.681 5.001 4.320 -0.000 0.000 0.291 117 A C -1.289 176.360 177.584 0.108 0.000 1.083 117 A CA -1.170 50.943 52.037 0.126 0.000 0.650 117 A CB 0.935 20.047 19.000 0.187 0.000 1.292 117 A HN 0.247 nan 8.150 nan 0.000 0.435 118 K N 0.532 120.994 120.400 0.104 0.000 2.350 118 K HA 0.437 4.757 4.320 -0.000 0.000 0.279 118 K C -0.200 176.402 176.600 0.004 0.000 1.027 118 K CA 0.867 57.196 56.287 0.069 0.000 0.969 118 K CB 0.357 32.907 32.500 0.084 0.000 0.954 118 K HN 0.796 nan 8.250 nan 0.000 0.474 119 T N 0.817 115.255 114.554 -0.194 0.000 3.542 119 T HA 0.232 4.582 4.350 -0.000 0.000 0.276 119 T C 0.050 174.248 174.700 -0.838 0.000 1.412 119 T CA -0.773 60.800 62.100 -0.878 0.000 1.664 119 T CB 0.581 69.005 68.868 -0.740 0.000 0.863 119 T HN 0.549 nan 8.240 nan 0.000 0.661 120 E N 0.803 120.791 120.200 -0.354 0.000 2.204 120 E HA -0.044 4.306 4.350 -0.000 0.000 0.194 120 E C 1.206 177.784 176.600 -0.036 0.000 0.989 120 E CA 1.452 57.810 56.400 -0.070 0.000 0.824 120 E CB -0.391 29.375 29.700 0.110 0.000 0.756 120 E HN 0.990 nan 8.360 nan 0.000 0.477 121 W N 0.183 121.501 121.300 0.030 0.000 2.538 121 W HA -0.015 4.645 4.660 -0.000 0.000 0.254 121 W C 0.915 177.438 176.519 0.006 0.000 1.249 121 W CA 0.346 57.696 57.345 0.008 0.000 1.253 121 W CB -0.409 29.043 29.460 -0.015 0.000 1.130 121 W HN -0.048 nan 8.180 nan 0.000 0.618 122 L N 0.910 121.859 121.223 -0.457 0.000 2.509 122 L HA 0.080 4.420 4.340 -0.000 0.000 0.222 122 L C 0.421 177.268 176.870 -0.040 0.000 1.123 122 L CA 0.001 54.659 54.840 -0.303 0.000 0.856 122 L CB -0.823 40.758 42.059 -0.797 0.000 0.985 122 L HN -0.210 nan 8.230 nan 0.000 0.456 123 D N 1.267 121.702 120.400 0.059 0.000 2.488 123 D HA 0.170 4.810 4.640 -0.000 0.000 0.238 123 D C 1.331 177.619 176.300 -0.020 0.000 1.138 123 D CA 1.314 55.424 54.000 0.183 0.000 0.873 123 D CB 1.001 41.888 40.800 0.145 0.000 1.183 123 D HN 0.269 nan 8.370 nan 0.000 0.458 124 G N 2.076 110.774 108.800 -0.171 0.000 2.189 124 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.267 124 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.267 124 G C 1.237 175.406 174.900 -1.218 0.000 0.975 124 G CA 0.449 45.052 45.100 -0.829 0.000 0.644 124 G HN 0.433 nan 8.290 nan 0.000 0.537 125 K N -0.347 119.724 120.400 -0.547 0.000 2.367 125 K HA 0.225 4.545 4.320 -0.000 0.000 0.198 125 K C 0.602 177.078 176.600 -0.206 0.000 1.132 125 K CA 0.625 56.706 56.287 -0.344 0.000 0.941 125 K CB 0.357 32.780 32.500 -0.129 0.000 1.052 125 K HN 0.619 nan 8.250 nan 0.000 0.507 126 H N 0.124 119.419 119.070 0.375 0.000 2.600 126 H HA 0.320 4.876 4.556 -0.000 0.000 0.357 126 H C -0.703 175.020 175.328 0.659 0.000 1.106 126 H CA -0.872 55.503 56.048 0.545 0.000 1.193 126 H CB 2.394 32.508 29.762 0.586 0.000 1.594 126 H HN -0.308 nan 8.280 nan 0.000 0.526 127 V N 3.878 124.112 119.914 0.532 0.000 2.455 127 V HA 0.027 4.147 4.120 -0.000 0.000 0.273 127 V C 0.552 176.823 176.094 0.296 0.000 1.045 127 V CA -0.477 61.997 62.300 0.291 0.000 0.976 127 V CB 1.009 32.864 31.823 0.054 0.000 0.993 127 V HN 0.414 nan 8.190 nan 0.000 0.475 128 V N 6.968 126.962 119.914 0.134 0.000 2.498 128 V HA 0.266 4.386 4.120 -0.000 0.000 0.279 128 V C 0.488 176.648 176.094 0.109 0.000 1.048 128 V CA 0.185 62.454 62.300 -0.052 0.000 0.967 128 V CB 0.818 32.480 31.823 -0.268 0.000 0.988 128 V HN 0.947 nan 8.190 nan 0.000 0.473 129 F N 1.936 121.853 119.950 -0.055 0.000 2.915 129 F HA 0.802 5.329 4.527 -0.000 0.000 0.347 129 F C 0.461 176.172 175.800 -0.149 0.000 1.104 129 F CA 0.031 58.024 58.000 -0.012 0.000 1.126 129 F CB 0.150 39.111 39.000 -0.065 0.000 1.145 129 F HN 0.571 nan 8.300 nan 0.000 0.541 130 G N 0.553 108.911 108.800 -0.737 0.000 2.548 130 G HA2 0.525 4.485 3.960 -0.000 0.000 0.301 130 G HA3 0.525 4.485 3.960 -0.000 0.000 0.301 130 G C -2.274 172.309 174.900 -0.529 0.000 1.349 130 G CA -1.005 43.515 45.100 -0.967 0.000 0.792 130 G HN 0.230 nan 8.290 nan 0.000 0.481 131 K N -0.294 119.856 120.400 -0.417 0.000 2.557 131 K HA 0.501 4.821 4.320 -0.000 0.000 0.261 131 K C -0.751 175.822 176.600 -0.045 0.000 0.932 131 K CA -0.686 55.531 56.287 -0.116 0.000 0.829 131 K CB 2.704 35.249 32.500 0.075 0.000 1.358 131 K HN 0.411 nan 8.250 nan 0.000 0.430 132 V N 4.941 124.860 119.914 0.007 0.000 2.584 132 V HA -0.086 4.034 4.120 -0.000 0.000 0.303 132 V C 1.396 177.416 176.094 -0.124 0.000 1.035 132 V CA 0.904 63.134 62.300 -0.117 0.000 1.172 132 V CB 0.935 32.692 31.823 -0.111 0.000 0.896 132 V HN 0.821 nan 8.190 nan 0.000 0.486 133 K N 3.954 124.246 120.400 -0.180 0.000 2.108 133 K HA 0.166 4.486 4.320 -0.000 0.000 0.204 133 K C 0.418 176.953 176.600 -0.109 0.000 1.036 133 K CA 0.536 56.756 56.287 -0.112 0.000 0.965 133 K CB 0.398 32.837 32.500 -0.101 0.000 0.804 133 K HN 0.815 nan 8.250 nan 0.000 0.454 134 E N -1.227 118.883 120.200 -0.150 0.000 2.288 134 E HA 0.367 4.717 4.350 -0.000 0.000 0.268 134 E C -0.666 175.843 176.600 -0.152 0.000 0.885 134 E CA -0.287 56.041 56.400 -0.120 0.000 0.767 134 E CB 1.976 31.619 29.700 -0.094 0.000 1.220 134 E HN 0.451 nan 8.360 nan 0.000 0.427 135 G N 1.765 110.503 108.800 -0.103 0.000 2.141 135 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.195 135 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.195 135 G C 0.574 175.424 174.900 -0.083 0.000 1.012 135 G CA 0.294 45.339 45.100 -0.092 0.000 0.696 135 G HN 0.498 nan 8.290 nan 0.000 0.508 136 M N 1.838 121.397 119.600 -0.069 0.000 2.279 136 M HA -0.036 4.444 4.480 -0.000 0.000 0.264 136 M C 2.516 178.803 176.300 -0.021 0.000 1.062 136 M CA 2.269 57.545 55.300 -0.041 0.000 1.099 136 M CB -0.530 32.053 32.600 -0.029 0.000 1.394 136 M HN 0.589 nan 8.290 nan 0.000 0.426 137 N N 0.796 119.484 118.700 -0.020 0.000 2.091 137 N HA -0.240 4.500 4.740 -0.000 0.000 0.193 137 N C 1.467 176.978 175.510 0.001 0.000 1.021 137 N CA 2.167 55.212 53.050 -0.008 0.000 0.862 137 N CB -0.982 37.501 38.487 -0.008 0.000 1.018 137 N HN 0.354 nan 8.380 nan 0.000 0.429 138 I N 1.277 121.848 120.570 0.002 0.000 2.208 138 I HA -0.149 4.021 4.170 -0.000 0.000 0.245 138 I C 2.589 178.714 176.117 0.014 0.000 1.097 138 I CA 0.587 61.898 61.300 0.020 0.000 1.363 138 I CB -1.354 36.661 38.000 0.024 0.000 1.051 138 I HN -0.001 nan 8.210 nan 0.000 0.413 139 V N 0.967 120.880 119.914 -0.001 0.000 2.358 139 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 139 V C 2.452 178.545 176.094 -0.003 0.000 1.047 139 V CA 1.531 63.826 62.300 -0.009 0.000 1.035 139 V CB -0.737 31.093 31.823 0.012 0.000 0.658 139 V HN 0.416 nan 8.190 nan 0.000 0.452 140 E N 0.582 120.782 120.200 0.001 0.000 2.110 140 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 140 E C 2.316 178.908 176.600 -0.013 0.000 0.988 140 E CA 1.343 57.741 56.400 -0.003 0.000 0.804 140 E CB -0.343 29.355 29.700 -0.003 0.000 0.745 140 E HN 0.610 nan 8.360 nan 0.000 0.458 141 A N 1.077 123.898 122.820 0.001 0.000 1.898 141 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 141 A C 2.157 179.770 177.584 0.048 0.000 1.181 141 A CA 1.210 53.251 52.037 0.006 0.000 0.620 141 A CB -0.450 18.584 19.000 0.058 0.000 0.819 141 A HN 0.129 nan 8.150 nan 0.000 0.442 142 M N -0.380 119.283 119.600 0.104 0.000 2.144 142 M HA -0.233 4.247 4.480 -0.000 0.000 0.260 142 M C 1.940 178.314 176.300 0.124 0.000 1.067 142 M CA 1.794 57.203 55.300 0.180 0.000 1.095 142 M CB -0.535 32.055 32.600 -0.017 0.000 1.365 142 M HN 0.498 nan 8.290 nan 0.000 0.406 143 E N 0.011 120.219 120.200 0.013 0.000 2.085 143 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 143 E C 1.990 178.546 176.600 -0.073 0.000 0.994 143 E CA 0.891 57.286 56.400 -0.008 0.000 0.801 143 E CB -0.235 29.458 29.700 -0.013 0.000 0.743 143 E HN 0.451 nan 8.360 nan 0.000 0.453 144 R N 0.390 120.757 120.500 -0.222 0.000 2.154 144 R HA -0.170 4.170 4.340 -0.000 0.000 0.248 144 R C 1.904 177.966 176.300 -0.395 0.000 1.155 144 R CA 1.164 57.036 56.100 -0.380 0.000 0.979 144 R CB -0.884 28.997 30.300 -0.698 0.000 0.869 144 R HN 0.282 nan 8.270 nan 0.000 0.452 145 F N 0.104 120.061 119.950 0.012 0.000 2.797 145 F HA 0.246 4.773 4.527 -0.000 0.000 0.302 145 F C 1.844 177.659 175.800 0.025 0.000 1.130 145 F CA 0.182 58.193 58.000 0.019 0.000 1.387 145 F CB -0.381 38.630 39.000 0.019 0.000 1.107 145 F HN -0.004 nan 8.300 nan 0.000 0.577 146 G N -0.440 108.441 108.800 0.135 0.000 2.532 146 G HA2 0.552 4.512 3.960 -0.000 0.000 0.291 146 G HA3 0.552 4.512 3.960 -0.000 0.000 0.291 146 G C -0.557 174.386 174.900 0.071 0.000 1.349 146 G CA 0.024 45.186 45.100 0.103 0.000 1.038 146 G HN 0.215 nan 8.290 nan 0.000 0.518 147 S N -2.475 113.265 115.700 0.068 0.000 2.643 147 S HA 0.358 4.828 4.470 -0.000 0.000 0.270 147 S C 0.924 175.557 174.600 0.056 0.000 1.166 147 S CA -0.298 57.934 58.200 0.053 0.000 0.815 147 S CB 1.779 65.010 63.200 0.052 0.000 1.139 147 S HN 0.816 nan 8.310 nan 0.000 0.472 148 R N 1.535 122.060 120.500 0.041 0.000 2.103 148 R HA -0.206 4.134 4.340 -0.000 0.000 0.242 148 R C 1.543 177.868 176.300 0.042 0.000 1.142 148 R CA 2.601 58.722 56.100 0.035 0.000 0.960 148 R CB -0.852 29.457 30.300 0.014 0.000 0.858 148 R HN 0.882 nan 8.270 nan 0.000 0.439 149 N N -2.017 116.708 118.700 0.042 0.000 2.336 149 N HA 0.115 4.855 4.740 -0.000 0.000 0.189 149 N C 0.987 176.534 175.510 0.062 0.000 1.113 149 N CA 0.460 53.538 53.050 0.045 0.000 0.858 149 N CB 0.999 39.508 38.487 0.037 0.000 0.970 149 N HN 0.373 nan 8.380 nan 0.000 0.471 150 G N 0.469 109.310 108.800 0.069 0.000 2.234 150 G HA2 -0.330 3.629 3.960 -0.000 0.000 0.235 150 G HA3 -0.330 3.629 3.960 -0.000 0.000 0.235 150 G C -0.035 174.906 174.900 0.068 0.000 0.997 150 G CA -0.049 45.092 45.100 0.068 0.000 0.623 150 G HN 0.425 nan 8.290 nan 0.000 0.514 151 K N 2.513 122.955 120.400 0.070 0.000 2.472 151 K HA 0.371 4.691 4.320 -0.000 0.000 0.280 151 K C 1.056 177.708 176.600 0.086 0.000 1.028 151 K CA 0.795 57.128 56.287 0.077 0.000 1.045 151 K CB 0.150 32.690 32.500 0.066 0.000 0.902 151 K HN 0.443 nan 8.250 nan 0.000 0.478 152 T N 0.152 114.765 114.554 0.097 0.000 2.909 152 T HA 0.101 4.451 4.350 -0.000 0.000 0.289 152 T C 1.205 175.972 174.700 0.112 0.000 1.005 152 T CA -0.513 61.659 62.100 0.119 0.000 1.084 152 T CB 1.611 70.552 68.868 0.122 0.000 0.975 152 T HN 0.537 nan 8.240 nan 0.000 0.509 153 S N 1.349 117.142 115.700 0.154 0.000 2.470 153 S HA 0.200 4.670 4.470 -0.000 0.000 0.225 153 S C 0.539 175.199 174.600 0.100 0.000 1.006 153 S CA -0.027 58.258 58.200 0.142 0.000 0.934 153 S CB -0.273 63.041 63.200 0.190 0.000 0.778 153 S HN 0.761 nan 8.310 nan 0.000 0.517 154 K N 0.405 120.832 120.400 0.044 0.000 2.466 154 K HA 0.443 4.763 4.320 -0.000 0.000 0.260 154 K C -1.394 175.147 176.600 -0.099 0.000 1.011 154 K CA -0.877 55.359 56.287 -0.086 0.000 0.871 154 K CB 1.750 34.085 32.500 -0.275 0.000 1.404 154 K HN -0.051 nan 8.250 nan 0.000 0.450 155 K N 2.360 122.705 120.400 -0.092 0.000 2.349 155 K HA 0.229 4.549 4.320 -0.000 0.000 0.289 155 K C -0.744 175.813 176.600 -0.071 0.000 1.064 155 K CA -0.049 56.212 56.287 -0.045 0.000 0.947 155 K CB 0.206 32.687 32.500 -0.031 0.000 1.007 155 K HN 0.400 nan 8.250 nan 0.000 0.478 156 I N 5.378 125.948 120.570 0.001 0.000 2.312 156 I HA 0.182 4.351 4.170 -0.000 0.000 0.290 156 I C 0.125 176.341 176.117 0.164 0.000 1.008 156 I CA -0.639 60.686 61.300 0.041 0.000 1.226 156 I CB 1.330 39.380 38.000 0.083 0.000 1.371 156 I HN 0.707 nan 8.210 nan 0.000 0.468 157 T N 3.447 118.076 114.554 0.126 0.000 2.916 157 T HA 0.616 4.965 4.350 -0.000 0.000 0.292 157 T C -0.259 174.527 174.700 0.143 0.000 1.055 157 T CA -0.777 61.402 62.100 0.133 0.000 1.009 157 T CB 2.183 71.086 68.868 0.059 0.000 1.118 157 T HN 0.316 nan 8.240 nan 0.000 0.497 158 I N 2.472 123.086 120.570 0.073 0.000 2.256 158 I HA 0.316 4.486 4.170 -0.000 0.000 0.294 158 I C 1.611 177.734 176.117 0.010 0.000 1.127 158 I CA -0.766 60.525 61.300 -0.016 0.000 1.247 158 I CB 0.510 38.342 38.000 -0.281 0.000 1.460 158 I HN 0.967 nan 8.210 nan 0.000 0.511 159 A N 4.145 127.001 122.820 0.061 0.000 1.930 159 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 159 A C 0.762 178.385 177.584 0.065 0.000 1.175 159 A CA 1.429 53.502 52.037 0.060 0.000 0.627 159 A CB -0.074 18.971 19.000 0.076 0.000 0.815 159 A HN 0.642 nan 8.150 nan 0.000 0.443 160 D N -3.421 117.038 120.400 0.098 0.000 2.599 160 D HA 0.549 5.189 4.640 -0.000 0.000 0.252 160 D C -1.268 175.066 176.300 0.056 0.000 1.232 160 D CA 0.260 54.323 54.000 0.105 0.000 0.819 160 D CB 1.980 42.905 40.800 0.209 0.000 1.401 160 D HN 0.548 nan 8.370 nan 0.000 0.429 161 C N -0.120 119.109 119.300 -0.118 0.000 3.303 161 C HA 1.083 5.543 4.460 -0.000 0.000 0.340 161 C C -0.016 174.549 174.990 -0.708 0.000 1.274 161 C CA -0.156 58.574 59.018 -0.480 0.000 1.234 161 C CB 1.115 28.799 27.740 -0.093 0.000 1.532 161 C HN 0.843 nan 8.230 nan 0.000 0.483 162 G N 0.226 108.348 108.800 -1.130 0.000 2.340 162 G HA2 0.521 4.481 3.960 -0.000 0.000 0.299 162 G HA3 0.521 4.481 3.960 -0.000 0.000 0.299 162 G C -2.409 172.358 174.900 -0.222 0.000 1.291 162 G CA -0.456 44.336 45.100 -0.514 0.000 0.841 162 G HN 1.103 nan 8.290 nan 0.000 0.500 163 Q N -0.443 119.395 119.800 0.063 0.000 2.293 163 Q HA 0.651 4.991 4.340 -0.000 0.000 0.261 163 Q C 0.267 176.406 176.000 0.231 0.000 0.960 163 Q CA -0.682 55.203 55.803 0.137 0.000 0.882 163 Q CB 1.562 30.334 28.738 0.057 0.000 1.275 163 Q HN 0.448 nan 8.270 nan 0.000 0.445 164 L N 1.969 123.325 121.223 0.222 0.000 2.189 164 L HA 0.247 4.587 4.340 -0.000 0.000 0.199 164 L C 0.315 177.230 176.870 0.075 0.000 1.074 164 L CA 0.712 55.639 54.840 0.145 0.000 0.783 164 L CB 0.278 42.408 42.059 0.118 0.000 0.955 164 L HN 0.662 nan 8.230 nan 0.000 0.460 165 E N 0.000 120.240 120.200 0.066 0.000 2.725 165 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 165 E CA 0.000 56.425 56.400 0.041 0.000 0.976 165 E CB 0.000 29.718 29.700 0.030 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440