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 1via_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLAKNIVFIG FXGSGKSTLA RALAKDLDLV FLDSDFLIEQ KFNQKVSEIF DATA SEQUENCE EQKRENFFRE QEQKXADFFS SCEKACIATG GGFVNVSNLE KAGFCIYLKA DATA SEQUENCE DFEYLKKRLX XXXXXXXXXX YDEIKAKKLY NERLSKYEQK ANFILNIENK DATA SEQUENCE NIDELLSEIK KVIKE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.621 174.600 0.035 0.000 1.055 2 S CA 0.000 58.216 58.200 0.027 0.000 1.107 2 S CB 0.000 63.213 63.200 0.022 0.000 0.593 3 L N 1.870 123.120 121.223 0.044 0.000 2.322 3 L HA 0.846 5.186 4.340 -0.000 0.000 0.279 3 L C 0.904 177.804 176.870 0.050 0.000 1.036 3 L CA -0.150 54.725 54.840 0.057 0.000 0.807 3 L CB 1.120 43.228 42.059 0.082 0.000 1.226 3 L HN 1.090 nan 8.230 nan 0.000 0.433 4 A N 2.175 125.025 122.820 0.050 0.000 2.386 4 A HA 0.211 4.531 4.320 -0.000 0.000 0.248 4 A C 0.489 178.096 177.584 0.038 0.000 1.082 4 A CA -0.310 51.748 52.037 0.035 0.000 0.789 4 A CB -0.022 18.997 19.000 0.032 0.000 1.025 4 A HN 0.708 nan 8.150 nan 0.000 0.490 5 K N 1.965 122.377 120.400 0.021 0.000 2.480 5 K HA 0.076 4.396 4.320 -0.000 0.000 0.241 5 K C -0.681 175.927 176.600 0.013 0.000 1.261 5 K CA 0.005 56.301 56.287 0.015 0.000 1.193 5 K CB -0.545 31.955 32.500 0.000 0.000 1.598 5 K HN 0.704 nan 8.250 nan 0.000 0.278 6 N N 1.422 120.140 118.700 0.029 0.000 2.405 6 N HA 0.427 5.167 4.740 -0.000 0.000 0.285 6 N C -0.812 174.724 175.510 0.044 0.000 1.262 6 N CA -0.585 52.476 53.050 0.019 0.000 0.773 6 N CB 1.403 39.884 38.487 -0.010 0.000 1.490 6 N HN 0.140 nan 8.380 nan 0.000 0.486 7 I N 1.075 121.661 120.570 0.027 0.000 2.354 7 I HA 0.367 4.537 4.170 -0.000 0.000 0.292 7 I C -0.542 175.523 176.117 -0.087 0.000 0.989 7 I CA -0.853 60.448 61.300 0.001 0.000 1.188 7 I CB 1.674 39.668 38.000 -0.009 0.000 1.342 7 I HN -0.028 nan 8.210 nan 0.000 0.457 8 V N 6.771 126.584 119.914 -0.167 0.000 2.444 8 V HA 0.385 4.505 4.120 -0.000 0.000 0.294 8 V C -0.564 175.402 176.094 -0.214 0.000 1.022 8 V CA -0.580 61.641 62.300 -0.132 0.000 0.850 8 V CB 1.417 33.207 31.823 -0.056 0.000 0.992 8 V HN 0.360 nan 8.190 nan 0.000 0.426 9 F N 5.881 125.840 119.950 0.015 0.000 2.410 9 F HA 0.688 5.215 4.527 -0.000 0.000 0.349 9 F C 0.401 176.227 175.800 0.044 0.000 1.117 9 F CA -0.515 57.512 58.000 0.045 0.000 1.104 9 F CB 1.200 40.227 39.000 0.046 0.000 1.122 9 F HN 0.448 nan 8.300 nan 0.000 0.483 10 I N 0.280 120.979 120.570 0.214 0.000 2.892 10 I HA 1.091 5.260 4.170 -0.000 0.000 0.306 10 I C -0.097 176.073 176.117 0.088 0.000 1.078 10 I CA -0.756 60.652 61.300 0.180 0.000 1.032 10 I CB 2.321 40.451 38.000 0.217 0.000 1.229 10 I HN 0.697 nan 8.210 nan 0.000 0.435 11 G N 2.154 110.850 108.800 -0.173 0.000 2.356 11 G HA2 0.204 4.164 3.960 -0.000 0.000 0.300 11 G HA3 0.204 4.164 3.960 -0.000 0.000 0.300 11 G C -1.739 172.999 174.900 -0.270 0.000 1.331 11 G CA -0.874 43.902 45.100 -0.539 0.000 0.905 11 G HN 0.722 nan 8.290 nan 0.000 0.587 15 S N 0.185 115.965 115.700 0.134 0.000 2.603 15 S HA 0.409 4.879 4.470 -0.000 0.000 0.220 15 S C 1.791 176.428 174.600 0.061 0.000 0.967 15 S CA 0.955 59.226 58.200 0.118 0.000 0.920 15 S CB 0.158 63.431 63.200 0.122 0.000 0.773 15 S HN 1.869 nan 8.310 nan 0.000 0.529 16 G N 1.634 110.456 108.800 0.036 0.000 2.149 16 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.235 16 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.235 16 G C 0.610 175.468 174.900 -0.070 0.000 1.018 16 G CA 0.419 45.510 45.100 -0.015 0.000 0.728 16 G HN 0.538 nan 8.290 nan 0.000 0.508 17 K N 0.188 120.570 120.400 -0.030 0.000 2.026 17 K HA -0.013 4.307 4.320 -0.000 0.000 0.208 17 K C 2.690 179.207 176.600 -0.139 0.000 1.048 17 K CA 1.612 57.855 56.287 -0.074 0.000 0.929 17 K CB -0.231 32.313 32.500 0.073 0.000 0.713 17 K HN 0.327 nan 8.250 nan 0.000 0.439 18 S N 0.483 116.169 115.700 -0.023 0.000 2.356 18 S HA -0.126 4.344 4.470 -0.000 0.000 0.223 18 S C 2.056 176.555 174.600 -0.169 0.000 1.032 18 S CA 1.691 59.916 58.200 0.042 0.000 1.005 18 S CB -0.366 62.908 63.200 0.123 0.000 0.867 18 S HN 0.335 nan 8.310 nan 0.000 0.449 19 T N 2.533 116.987 114.554 -0.166 0.000 2.684 19 T HA -0.058 4.292 4.350 -0.000 0.000 0.267 19 T C 1.760 176.269 174.700 -0.319 0.000 1.036 19 T CA 1.181 63.149 62.100 -0.219 0.000 1.148 19 T CB -0.419 68.367 68.868 -0.137 0.000 0.863 19 T HN 0.157 nan 8.240 nan 0.000 0.436 20 L N 1.199 122.204 121.223 -0.362 0.000 2.109 20 L HA 0.231 4.571 4.340 -0.000 0.000 0.207 20 L C 2.577 179.062 176.870 -0.640 0.000 1.086 20 L CA 1.611 56.175 54.840 -0.459 0.000 0.760 20 L CB -1.106 40.665 42.059 -0.481 0.000 0.910 20 L HN 0.214 nan 8.230 nan 0.000 0.437 21 A N -0.357 121.979 122.820 -0.806 0.000 1.902 21 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 21 A C 2.553 179.833 177.584 -0.507 0.000 1.181 21 A CA 1.835 53.544 52.037 -0.546 0.000 0.623 21 A CB -0.633 18.294 19.000 -0.122 0.000 0.818 21 A HN 0.490 nan 8.150 nan 0.000 0.443 22 R N -0.468 119.467 120.500 -0.941 0.000 2.075 22 R HA -0.078 4.262 4.340 -0.000 0.000 0.232 22 R C 2.313 178.311 176.300 -0.504 0.000 1.126 22 R CA 1.413 56.812 56.100 -1.168 0.000 0.963 22 R CB -0.401 29.178 30.300 -1.201 0.000 0.858 22 R HN 0.432 nan 8.270 nan 0.000 0.435 23 A N 1.012 123.607 122.820 -0.375 0.000 1.902 23 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 23 A C 2.018 179.516 177.584 -0.143 0.000 1.181 23 A CA 1.165 53.074 52.037 -0.214 0.000 0.623 23 A CB -0.542 18.353 19.000 -0.175 0.000 0.818 23 A HN 0.382 nan 8.150 nan 0.000 0.443 24 L N -0.389 120.759 121.223 -0.126 0.000 2.093 24 L HA 0.006 4.346 4.340 -0.000 0.000 0.208 24 L C 2.670 179.536 176.870 -0.006 0.000 1.085 24 L CA 1.961 56.790 54.840 -0.019 0.000 0.755 24 L CB -0.739 41.377 42.059 0.095 0.000 0.904 24 L HN 0.340 nan 8.230 nan 0.000 0.435 25 A N -0.459 122.342 122.820 -0.033 0.000 1.877 25 A HA -0.284 4.036 4.320 -0.000 0.000 0.216 25 A C 2.462 180.041 177.584 -0.010 0.000 1.186 25 A CA 2.081 54.125 52.037 0.012 0.000 0.620 25 A CB -0.644 18.386 19.000 0.051 0.000 0.822 25 A HN 0.487 nan 8.150 nan 0.000 0.443 26 K N -0.576 119.791 120.400 -0.056 0.000 2.057 26 K HA -0.236 4.084 4.320 -0.000 0.000 0.207 26 K C 1.782 178.365 176.600 -0.028 0.000 1.049 26 K CA 1.851 58.112 56.287 -0.042 0.000 0.931 26 K CB -0.263 32.195 32.500 -0.069 0.000 0.714 26 K HN 0.419 nan 8.250 nan 0.000 0.440 27 D N 0.320 120.701 120.400 -0.032 0.000 2.117 27 D HA -0.133 4.507 4.640 -0.000 0.000 0.197 27 D C 1.577 177.872 176.300 -0.009 0.000 0.987 27 D CA 1.134 55.122 54.000 -0.020 0.000 0.829 27 D CB 0.130 40.918 40.800 -0.019 0.000 0.961 27 D HN 0.256 nan 8.370 nan 0.000 0.460 28 L N -0.722 120.501 121.223 -0.000 0.000 2.607 28 L HA 0.150 4.490 4.340 -0.000 0.000 0.228 28 L C 0.137 177.012 176.870 0.008 0.000 1.123 28 L CA 0.008 54.850 54.840 0.004 0.000 0.890 28 L CB 0.058 42.123 42.059 0.010 0.000 1.103 28 L HN -0.030 nan 8.230 nan 0.000 0.468 29 D N 1.165 121.571 120.400 0.009 0.000 2.699 29 D HA -0.176 4.464 4.640 -0.000 0.000 0.239 29 D C -0.456 175.860 176.300 0.027 0.000 1.136 29 D CA 0.716 54.725 54.000 0.016 0.000 0.668 29 D CB -0.929 39.877 40.800 0.011 0.000 1.060 29 D HN 0.159 nan 8.370 nan 0.000 0.429 30 L N -0.941 120.305 121.223 0.039 0.000 2.304 30 L HA 0.639 4.979 4.340 -0.000 0.000 0.268 30 L C 0.765 177.684 176.870 0.082 0.000 1.010 30 L CA -1.416 53.457 54.840 0.054 0.000 0.813 30 L CB 1.510 43.604 42.059 0.058 0.000 1.315 30 L HN -0.236 nan 8.230 nan 0.000 0.445 31 V N 0.995 120.964 119.914 0.092 0.000 2.583 31 V HA 0.082 4.201 4.120 -0.000 0.000 0.287 31 V C -0.398 175.807 176.094 0.184 0.000 1.051 31 V CA -0.138 62.234 62.300 0.121 0.000 1.010 31 V CB 1.068 32.953 31.823 0.103 0.000 0.988 31 V HN 0.369 nan 8.190 nan 0.000 0.478 32 F N 6.576 126.540 119.950 0.023 0.000 2.385 32 F HA 0.651 5.178 4.527 0.000 0.000 0.360 32 F C -0.603 175.214 175.800 0.030 0.000 1.122 32 F CA -1.189 56.814 58.000 0.006 0.000 1.090 32 F CB 0.495 39.478 39.000 -0.028 0.000 1.150 32 F HN 0.267 nan 8.300 nan 0.000 0.472 33 L N 5.625 126.692 121.223 -0.260 0.000 2.346 33 L HA 0.469 4.809 4.340 -0.000 0.000 0.274 33 L C -0.931 175.651 176.870 -0.481 0.000 1.007 33 L CA -0.871 53.770 54.840 -0.332 0.000 0.818 33 L CB 1.932 43.966 42.059 -0.042 0.000 1.284 33 L HN 0.480 nan 8.230 nan 0.000 0.424 34 D N 0.332 120.531 120.400 -0.335 0.000 2.620 34 D HA 0.158 4.798 4.640 -0.000 0.000 0.252 34 D C 0.783 177.160 176.300 0.129 0.000 1.207 34 D CA -0.252 53.673 54.000 -0.125 0.000 0.884 34 D CB 2.026 42.712 40.800 -0.189 0.000 1.262 34 D HN 0.571 nan 8.370 nan 0.000 0.552 35 S N 3.072 118.881 115.700 0.183 0.000 2.370 35 S HA -0.206 4.264 4.470 -0.000 0.000 0.226 35 S C 1.204 175.939 174.600 0.225 0.000 1.033 35 S CA 1.054 59.414 58.200 0.267 0.000 1.011 35 S CB -0.010 63.324 63.200 0.223 0.000 0.852 35 S HN 0.444 nan 8.310 nan 0.000 0.457 36 D N 0.970 121.523 120.400 0.255 0.000 2.097 36 D HA -0.040 4.600 4.640 -0.000 0.000 0.195 36 D C 1.556 178.014 176.300 0.263 0.000 0.989 36 D CA 1.072 55.258 54.000 0.310 0.000 0.827 36 D CB -0.605 40.386 40.800 0.318 0.000 0.966 36 D HN 0.476 nan 8.370 nan 0.000 0.456 37 F N 1.178 121.186 119.950 0.096 0.000 2.171 37 F HA -0.116 4.411 4.527 0.000 0.000 0.300 37 F C 2.099 177.924 175.800 0.042 0.000 1.090 37 F CA 1.050 59.084 58.000 0.057 0.000 1.293 37 F CB -0.184 38.814 39.000 -0.003 0.000 1.013 37 F HN -0.100 nan 8.300 nan 0.000 0.486 38 L N -0.303 120.949 121.223 0.048 0.000 2.093 38 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 38 L C 2.416 179.224 176.870 -0.105 0.000 1.085 38 L CA 1.162 55.956 54.840 -0.078 0.000 0.755 38 L CB -0.589 41.476 42.059 0.010 0.000 0.904 38 L HN 0.177 nan 8.230 nan 0.000 0.435 39 I N -0.408 120.166 120.570 0.007 0.000 2.252 39 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 39 I C 2.435 178.650 176.117 0.163 0.000 1.102 39 I CA 1.169 62.526 61.300 0.095 0.000 1.385 39 I CB -0.235 37.810 38.000 0.075 0.000 1.064 39 I HN 0.256 nan 8.210 nan 0.000 0.414 40 E N 0.420 120.668 120.200 0.080 0.000 2.058 40 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 40 E C 2.239 178.785 176.600 -0.089 0.000 0.997 40 E CA 1.088 57.513 56.400 0.041 0.000 0.801 40 E CB -0.078 29.626 29.700 0.006 0.000 0.746 40 E HN 0.454 nan 8.360 nan 0.000 0.450 41 Q N 0.648 120.263 119.800 -0.308 0.000 2.084 41 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 41 Q C 2.043 177.909 176.000 -0.224 0.000 0.978 41 Q CA 1.167 56.772 55.803 -0.330 0.000 0.844 41 Q CB -0.302 28.141 28.738 -0.493 0.000 0.898 41 Q HN 0.219 nan 8.270 nan 0.000 0.426 42 K N -0.235 120.015 120.400 -0.249 0.000 2.097 42 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 42 K C 1.286 177.572 176.600 -0.523 0.000 1.049 42 K CA 1.106 57.147 56.287 -0.412 0.000 0.933 42 K CB -0.003 32.173 32.500 -0.540 0.000 0.717 42 K HN 0.061 nan 8.250 nan 0.000 0.442 43 F N 0.563 120.486 119.950 -0.046 0.000 2.695 43 F HA 0.182 4.709 4.527 -0.000 0.000 0.303 43 F C 0.388 176.177 175.800 -0.019 0.000 1.091 43 F CA -0.136 57.858 58.000 -0.009 0.000 1.300 43 F CB -0.094 38.930 39.000 0.039 0.000 1.071 43 F HN 0.117 nan 8.300 nan 0.000 0.578 44 N N 1.877 120.617 118.700 0.066 0.000 2.725 44 N HA -0.250 4.490 4.740 -0.000 0.000 0.251 44 N C -0.790 174.764 175.510 0.074 0.000 1.031 44 N CA 0.657 53.729 53.050 0.036 0.000 0.720 44 N CB -1.017 37.479 38.487 0.014 0.000 0.930 44 N HN 0.536 nan 8.380 nan 0.000 0.543 45 Q N -0.776 119.086 119.800 0.104 0.000 2.435 45 Q HA 0.352 4.692 4.340 -0.000 0.000 0.282 45 Q C -0.815 175.249 176.000 0.106 0.000 1.020 45 Q CA -1.050 54.811 55.803 0.097 0.000 0.820 45 Q CB 1.289 30.089 28.738 0.103 0.000 1.436 45 Q HN 0.007 nan 8.270 nan 0.000 0.395 46 K N 0.918 121.373 120.400 0.092 0.000 2.202 46 K HA 0.122 4.441 4.320 -0.000 0.000 0.264 46 K C 0.951 177.634 176.600 0.138 0.000 1.010 46 K CA -0.008 56.344 56.287 0.109 0.000 0.940 46 K CB 1.092 33.644 32.500 0.087 0.000 0.983 46 K HN 0.442 nan 8.250 nan 0.000 0.475 47 V N 1.700 121.722 119.914 0.180 0.000 2.317 47 V HA -0.333 3.787 4.120 -0.000 0.000 0.251 47 V C 2.470 178.672 176.094 0.180 0.000 1.065 47 V CA 2.587 65.022 62.300 0.224 0.000 1.049 47 V CB -0.760 31.206 31.823 0.238 0.000 0.651 47 V HN 0.931 nan 8.190 nan 0.000 0.450 48 S N 0.255 116.025 115.700 0.117 0.000 2.370 48 S HA -0.283 4.187 4.470 -0.000 0.000 0.226 48 S C 1.762 176.417 174.600 0.093 0.000 1.033 48 S CA 1.852 60.099 58.200 0.079 0.000 1.011 48 S CB -0.555 62.660 63.200 0.026 0.000 0.852 48 S HN 0.781 nan 8.310 nan 0.000 0.457 49 E N 1.264 121.509 120.200 0.074 0.000 2.072 49 E HA 0.023 4.373 4.350 -0.000 0.000 0.190 49 E C 2.130 178.746 176.600 0.026 0.000 0.982 49 E CA 1.221 57.647 56.400 0.044 0.000 0.803 49 E CB -0.417 29.305 29.700 0.036 0.000 0.755 49 E HN 0.564 nan 8.360 nan 0.000 0.453 50 I N 0.498 121.091 120.570 0.039 0.000 2.179 50 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 50 I C 2.105 178.192 176.117 -0.050 0.000 1.088 50 I CA 1.117 62.394 61.300 -0.040 0.000 1.357 50 I CB -0.234 37.784 38.000 0.031 0.000 1.051 50 I HN 0.010 nan 8.210 nan 0.000 0.409 51 F N 1.320 121.230 119.950 -0.067 0.000 2.102 51 F HA -0.263 4.264 4.527 -0.000 0.000 0.298 51 F C 2.627 178.384 175.800 -0.071 0.000 1.105 51 F CA 2.042 59.986 58.000 -0.093 0.000 1.239 51 F CB -0.397 38.493 39.000 -0.185 0.000 0.991 51 F HN 0.070 nan 8.300 nan 0.000 0.474 52 E N 0.239 120.518 120.200 0.133 0.000 2.077 52 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 52 E C 1.975 178.576 176.600 0.002 0.000 0.989 52 E CA 1.835 58.267 56.400 0.053 0.000 0.800 52 E CB -0.288 29.429 29.700 0.028 0.000 0.746 52 E HN 0.498 nan 8.360 nan 0.000 0.452 53 Q N -0.996 118.778 119.800 -0.044 0.000 2.165 53 Q HA 0.042 4.382 4.340 -0.000 0.000 0.197 53 Q C 1.687 177.588 176.000 -0.165 0.000 0.952 53 Q CA 0.907 56.651 55.803 -0.097 0.000 0.848 53 Q CB 0.207 28.875 28.738 -0.117 0.000 0.931 53 Q HN 0.072 nan 8.270 nan 0.000 0.470 54 K N 0.091 120.342 120.400 -0.247 0.000 2.361 54 K HA 0.148 4.468 4.320 -0.000 0.000 0.194 54 K C 0.011 176.514 176.600 -0.161 0.000 1.032 54 K CA 0.143 56.201 56.287 -0.383 0.000 1.048 54 K CB 0.610 32.525 32.500 -0.974 0.000 0.842 54 K HN 0.026 nan 8.250 nan 0.000 0.526 55 R N 0.017 120.486 120.500 -0.051 0.000 4.015 55 R HA -0.158 4.182 4.340 -0.000 0.000 0.436 55 R C 0.940 177.280 176.300 0.067 0.000 0.243 55 R CA 0.830 56.962 56.100 0.053 0.000 1.380 55 R CB -1.100 29.229 30.300 0.049 0.000 1.148 55 R HN 0.313 nan 8.270 nan 0.000 0.490 56 E N 0.667 120.968 120.200 0.169 0.000 2.058 56 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 56 E C 1.214 177.887 176.600 0.121 0.000 0.997 56 E CA 1.609 58.128 56.400 0.199 0.000 0.801 56 E CB 0.010 29.895 29.700 0.308 0.000 0.746 56 E HN 0.402 nan 8.360 nan 0.000 0.450 57 N N 0.123 118.887 118.700 0.107 0.000 2.104 57 N HA -0.186 4.554 4.740 -0.000 0.000 0.190 57 N C 1.638 177.181 175.510 0.056 0.000 1.024 57 N CA 1.047 54.141 53.050 0.073 0.000 0.853 57 N CB -0.519 38.003 38.487 0.059 0.000 1.008 57 N HN 0.219 nan 8.380 nan 0.000 0.424 58 F N 0.564 120.472 119.950 -0.071 0.000 2.134 58 F HA -0.134 4.393 4.527 0.000 0.000 0.299 58 F C 2.200 177.905 175.800 -0.159 0.000 1.097 58 F CA 0.998 58.929 58.000 -0.115 0.000 1.264 58 F CB -0.458 38.457 39.000 -0.142 0.000 1.001 58 F HN -0.058 nan 8.300 nan 0.000 0.479 59 F N 1.328 121.195 119.950 -0.138 0.000 2.134 59 F HA -0.168 4.359 4.527 -0.000 0.000 0.299 59 F C 2.390 178.042 175.800 -0.247 0.000 1.097 59 F CA 1.500 59.302 58.000 -0.330 0.000 1.264 59 F CB -0.363 38.134 39.000 -0.838 0.000 1.001 59 F HN -0.217 nan 8.300 nan 0.000 0.479 60 R N 0.815 121.304 120.500 -0.019 0.000 2.120 60 R HA -0.152 4.188 4.340 -0.000 0.000 0.234 60 R C 2.002 178.174 176.300 -0.213 0.000 1.123 60 R CA 1.594 57.652 56.100 -0.071 0.000 0.975 60 R CB -1.075 29.232 30.300 0.012 0.000 0.866 60 R HN 0.486 nan 8.270 nan 0.000 0.446 61 E N 0.556 120.604 120.200 -0.253 0.000 2.077 61 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 61 E C 2.053 178.441 176.600 -0.354 0.000 0.989 61 E CA 0.787 57.013 56.400 -0.291 0.000 0.800 61 E CB 0.047 29.549 29.700 -0.331 0.000 0.746 61 E HN 0.256 nan 8.360 nan 0.000 0.452 62 Q N 0.644 120.155 119.800 -0.481 0.000 2.119 62 Q HA -0.151 4.189 4.340 -0.000 0.000 0.201 62 Q C 1.861 177.649 176.000 -0.353 0.000 0.972 62 Q CA 1.098 56.646 55.803 -0.425 0.000 0.847 62 Q CB -0.068 28.385 28.738 -0.474 0.000 0.903 62 Q HN 0.441 nan 8.270 nan 0.000 0.433 63 E N 0.455 120.411 120.200 -0.407 0.000 2.150 63 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 63 E C 1.979 178.394 176.600 -0.308 0.000 0.985 63 E CA 0.846 57.098 56.400 -0.247 0.000 0.814 63 E CB 0.082 29.636 29.700 -0.244 0.000 0.752 63 E HN 0.190 nan 8.360 nan 0.000 0.466 64 Q N 1.631 121.246 119.800 -0.308 0.000 2.119 64 Q HA -0.061 4.279 4.340 -0.000 0.000 0.201 64 Q C 0.489 176.376 176.000 -0.187 0.000 0.972 64 Q CA 1.178 56.825 55.803 -0.259 0.000 0.847 64 Q CB 0.156 28.770 28.738 -0.206 0.000 0.903 64 Q HN -0.022 nan 8.270 nan 0.000 0.433 68 D N 0.138 120.519 120.400 -0.032 0.000 2.104 68 D HA -0.123 4.517 4.640 -0.000 0.000 0.194 68 D C 1.532 177.842 176.300 0.016 0.000 0.994 68 D CA 1.875 55.873 54.000 -0.004 0.000 0.830 68 D CB -0.427 40.362 40.800 -0.017 0.000 0.959 68 D HN 0.461 nan 8.370 nan 0.000 0.452 69 F N 0.808 120.664 119.950 -0.156 0.000 2.171 69 F HA -0.192 4.335 4.527 0.000 0.000 0.300 69 F C 1.875 177.696 175.800 0.035 0.000 1.090 69 F CA 1.079 59.011 58.000 -0.112 0.000 1.293 69 F CB -0.257 38.614 39.000 -0.215 0.000 1.013 69 F HN -0.186 nan 8.300 nan 0.000 0.486 70 F N 0.619 120.544 119.950 -0.042 0.000 2.234 70 F HA -0.095 4.433 4.527 0.000 0.000 0.299 70 F C 2.951 178.677 175.800 -0.123 0.000 1.087 70 F CA 0.972 58.904 58.000 -0.114 0.000 1.340 70 F CB -1.807 37.240 39.000 0.078 0.000 1.031 70 F HN 0.163 nan 8.300 nan 0.000 0.500 71 S N -0.813 114.951 115.700 0.105 0.000 2.474 71 S HA -0.121 4.349 4.470 -0.000 0.000 0.235 71 S C 1.936 176.523 174.600 -0.022 0.000 0.997 71 S CA 0.988 59.218 58.200 0.050 0.000 0.949 71 S CB -0.764 62.466 63.200 0.049 0.000 0.766 71 S HN 0.359 nan 8.310 nan 0.000 0.517 72 S N 0.226 115.865 115.700 -0.102 0.000 2.517 72 S HA 0.193 4.663 4.470 -0.000 0.000 0.214 72 S C 0.953 175.454 174.600 -0.166 0.000 0.991 72 S CA -0.044 58.081 58.200 -0.125 0.000 0.906 72 S CB -1.038 62.080 63.200 -0.137 0.000 0.789 72 S HN 0.847 nan 8.310 nan 0.000 0.513 73 C N 1.005 120.177 119.300 -0.214 0.000 2.564 73 C HA 0.944 5.404 4.460 -0.000 0.000 0.381 73 C C -0.486 174.459 174.990 -0.075 0.000 1.297 73 C CA -0.887 58.024 59.018 -0.178 0.000 1.846 73 C CB 1.140 28.703 27.740 -0.295 0.000 2.198 73 C HN 0.700 nan 8.230 nan 0.000 0.507 74 E N -0.781 119.393 120.200 -0.044 0.000 2.413 74 E HA 0.467 4.817 4.350 -0.000 0.000 0.277 74 E C -1.237 175.363 176.600 -0.000 0.000 0.958 74 E CA -0.883 55.508 56.400 -0.016 0.000 0.779 74 E CB 1.170 30.863 29.700 -0.011 0.000 1.278 74 E HN 0.713 nan 8.360 nan 0.000 0.456 75 K N -0.844 119.559 120.400 0.005 0.000 3.125 75 K HA -0.175 4.145 4.320 -0.000 0.000 0.268 75 K C -0.915 175.704 176.600 0.031 0.000 1.078 75 K CA 0.781 57.077 56.287 0.015 0.000 0.775 75 K CB -1.869 30.640 32.500 0.015 0.000 1.253 75 K HN 0.631 nan 8.250 nan 0.000 0.486 76 A N -0.037 122.799 122.820 0.026 0.000 2.356 76 A HA 0.661 4.981 4.320 -0.000 0.000 0.323 76 A C -0.259 177.358 177.584 0.055 0.000 1.119 76 A CA -0.605 51.458 52.037 0.042 0.000 0.790 76 A CB 1.383 20.390 19.000 0.012 0.000 1.273 76 A HN 0.352 nan 8.150 nan 0.000 0.452 77 C N 1.852 121.224 119.300 0.119 0.000 2.281 77 C HA 0.631 5.091 4.460 -0.000 0.000 0.323 77 C C -0.159 174.968 174.990 0.228 0.000 1.270 77 C CA -0.289 58.855 59.018 0.211 0.000 1.559 77 C CB -1.185 26.712 27.740 0.262 0.000 2.239 77 C HN 0.604 nan 8.230 nan 0.000 0.488 78 I N 3.296 123.960 120.570 0.156 0.000 2.406 78 I HA 0.584 4.754 4.170 -0.000 0.000 0.290 78 I C 0.350 176.540 176.117 0.123 0.000 0.999 78 I CA -0.133 61.135 61.300 -0.054 0.000 1.124 78 I CB 1.442 39.136 38.000 -0.510 0.000 1.289 78 I HN 0.686 nan 8.210 nan 0.000 0.441 79 A N 4.197 127.079 122.820 0.102 0.000 2.312 79 A HA 0.848 5.168 4.320 -0.000 0.000 0.326 79 A C -0.068 177.504 177.584 -0.020 0.000 1.172 79 A CA -0.405 51.711 52.037 0.132 0.000 0.821 79 A CB 1.039 20.163 19.000 0.207 0.000 1.166 79 A HN 0.730 nan 8.150 nan 0.000 0.493 80 T N -0.502 114.037 114.554 -0.024 0.000 2.907 80 T HA 0.728 5.078 4.350 -0.000 0.000 0.292 80 T C 0.412 175.167 174.700 0.092 0.000 1.043 80 T CA -0.041 61.962 62.100 -0.160 0.000 1.003 80 T CB 1.418 70.004 68.868 -0.470 0.000 1.084 80 T HN 1.261 nan 8.240 nan 0.000 0.483 81 G N -0.178 108.755 108.800 0.221 0.000 2.634 81 G HA2 0.441 4.401 3.960 -0.000 0.000 0.255 81 G HA3 0.441 4.401 3.960 -0.000 0.000 0.255 81 G C 1.152 176.238 174.900 0.311 0.000 1.205 81 G CA -0.408 44.869 45.100 0.295 0.000 0.884 81 G HN 1.124 nan 8.290 nan 0.000 0.549 82 G N -0.346 108.575 108.800 0.203 0.000 2.450 82 G HA2 0.009 3.969 3.960 -0.000 0.000 0.220 82 G HA3 0.009 3.969 3.960 -0.000 0.000 0.220 82 G C 1.486 176.582 174.900 0.327 0.000 1.130 82 G CA 1.260 46.478 45.100 0.196 0.000 0.760 82 G HN 0.988 nan 8.290 nan 0.000 0.557 83 G N -0.539 108.443 108.800 0.303 0.000 2.985 83 G HA2 0.139 4.099 3.960 -0.000 0.000 0.209 83 G HA3 0.139 4.099 3.960 -0.000 0.000 0.209 83 G C 1.139 176.224 174.900 0.307 0.000 1.165 83 G CA -0.211 45.059 45.100 0.284 0.000 0.776 83 G HN 0.324 nan 8.290 nan 0.000 0.541 84 F N 0.444 120.536 119.950 0.236 0.000 2.365 84 F HA 0.017 4.544 4.527 -0.000 0.000 0.300 84 F C 2.320 178.212 175.800 0.153 0.000 1.090 84 F CA 0.630 58.750 58.000 0.201 0.000 1.408 84 F CB 0.286 39.427 39.000 0.234 0.000 1.060 84 F HN 0.053 nan 8.300 nan 0.000 0.534 85 V N 0.671 120.761 119.914 0.294 0.000 2.867 85 V HA -0.311 3.808 4.120 -0.000 0.000 0.260 85 V C 1.389 177.476 176.094 -0.010 0.000 1.099 85 V CA 2.258 64.637 62.300 0.131 0.000 1.122 85 V CB -0.829 31.001 31.823 0.011 0.000 0.708 85 V HN 0.430 nan 8.190 nan 0.000 0.490 86 N N -0.242 118.441 118.700 -0.029 0.000 2.515 86 N HA 0.002 4.742 4.740 -0.000 0.000 0.185 86 N C 0.576 176.017 175.510 -0.115 0.000 1.109 86 N CA 0.543 53.557 53.050 -0.060 0.000 0.903 86 N CB 0.139 38.614 38.487 -0.020 0.000 0.969 86 N HN 0.565 nan 8.380 nan 0.000 0.450 87 V N -1.167 118.621 119.914 -0.210 0.000 3.237 87 V HA 0.204 4.324 4.120 -0.000 0.000 0.305 87 V C 0.506 176.515 176.094 -0.141 0.000 1.096 87 V CA -0.723 61.424 62.300 -0.255 0.000 1.130 87 V CB 1.273 32.810 31.823 -0.478 0.000 1.048 87 V HN -0.097 nan 8.190 nan 0.000 0.484 88 S N 2.161 117.791 115.700 -0.117 0.000 2.586 88 S HA 0.376 4.846 4.470 -0.000 0.000 0.274 88 S C 0.501 175.072 174.600 -0.048 0.000 1.281 88 S CA -0.235 57.923 58.200 -0.070 0.000 1.035 88 S CB 0.299 63.463 63.200 -0.060 0.000 0.962 88 S HN 1.019 nan 8.310 nan 0.000 0.512 89 N N 0.522 119.209 118.700 -0.022 0.000 2.740 89 N HA -0.164 4.576 4.740 -0.000 0.000 0.248 89 N C 0.373 175.902 175.510 0.032 0.000 1.062 89 N CA 0.173 53.224 53.050 0.002 0.000 0.704 89 N CB -0.926 37.561 38.487 0.001 0.000 0.968 89 N HN 0.499 nan 8.380 nan 0.000 0.547 90 L N 1.830 123.077 121.223 0.039 0.000 2.079 90 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 90 L C 2.603 179.540 176.870 0.111 0.000 1.081 90 L CA 2.232 57.138 54.840 0.110 0.000 0.752 90 L CB -0.311 41.818 42.059 0.118 0.000 0.896 90 L HN 0.302 nan 8.230 nan 0.000 0.433 91 E N 0.068 120.305 120.200 0.062 0.000 2.209 91 E HA -0.295 4.055 4.350 -0.000 0.000 0.196 91 E C 1.741 178.377 176.600 0.061 0.000 0.993 91 E CA 1.598 58.026 56.400 0.048 0.000 0.819 91 E CB -0.607 29.108 29.700 0.025 0.000 0.745 91 E HN 0.596 nan 8.360 nan 0.000 0.477 92 K N 0.462 120.902 120.400 0.066 0.000 2.439 92 K HA 0.091 4.411 4.320 -0.000 0.000 0.197 92 K C 2.025 178.681 176.600 0.094 0.000 1.041 92 K CA 0.762 57.088 56.287 0.066 0.000 0.970 92 K CB -0.016 32.514 32.500 0.051 0.000 0.773 92 K HN 0.222 nan 8.250 nan 0.000 0.479 93 A N 1.363 124.266 122.820 0.140 0.000 2.067 93 A HA 0.172 4.492 4.320 -0.000 0.000 0.217 93 A C 0.985 178.643 177.584 0.123 0.000 1.156 93 A CA 1.190 53.345 52.037 0.196 0.000 0.683 93 A CB 0.037 19.237 19.000 0.334 0.000 0.808 93 A HN 0.393 nan 8.150 nan 0.000 0.455 94 G N -2.291 106.566 108.800 0.095 0.000 2.362 94 G HA2 0.284 4.244 3.960 -0.000 0.000 0.288 94 G HA3 0.284 4.244 3.960 -0.000 0.000 0.288 94 G C -0.846 174.113 174.900 0.098 0.000 1.305 94 G CA -0.476 44.677 45.100 0.088 0.000 0.910 94 G HN 0.594 nan 8.290 nan 0.000 0.518 95 F N 1.443 121.378 119.950 -0.025 0.000 2.494 95 F HA 0.507 5.033 4.527 -0.000 0.000 0.369 95 F C 0.826 176.592 175.800 -0.058 0.000 1.098 95 F CA -0.565 57.417 58.000 -0.029 0.000 1.154 95 F CB 0.033 39.008 39.000 -0.042 0.000 1.103 95 F HN 0.469 nan 8.300 nan 0.000 0.549 96 C N 8.301 127.355 119.300 -0.410 0.000 2.394 96 C HA 0.454 4.914 4.460 -0.000 0.000 0.362 96 C C 0.424 175.213 174.990 -0.336 0.000 1.268 96 C CA -0.860 57.992 59.018 -0.277 0.000 1.828 96 C CB -0.884 26.776 27.740 -0.133 0.000 2.442 96 C HN 0.605 nan 8.230 nan 0.000 0.549 97 I N 4.556 124.980 120.570 -0.244 0.000 2.330 97 I HA 0.182 4.352 4.170 -0.000 0.000 0.289 97 I C -0.497 175.629 176.117 0.015 0.000 1.001 97 I CA -0.484 60.739 61.300 -0.129 0.000 1.193 97 I CB 0.664 38.554 38.000 -0.185 0.000 1.345 97 I HN 0.582 nan 8.210 nan 0.000 0.461 98 Y N 8.032 128.256 120.300 -0.127 0.000 2.425 98 Y HA 0.398 4.948 4.550 -0.000 0.000 0.347 98 Y C -0.630 175.206 175.900 -0.107 0.000 0.976 98 Y CA -1.235 56.807 58.100 -0.096 0.000 1.190 98 Y CB 0.579 38.992 38.460 -0.079 0.000 1.136 98 Y HN 0.372 nan 8.280 nan 0.000 0.517 99 L N 7.950 129.170 121.223 -0.005 0.000 2.363 99 L HA 0.286 4.626 4.340 -0.000 0.000 0.286 99 L C 0.156 176.774 176.870 -0.419 0.000 1.106 99 L CA -0.210 54.536 54.840 -0.157 0.000 0.859 99 L CB 0.195 42.275 42.059 0.035 0.000 1.223 99 L HN 0.543 nan 8.230 nan 0.000 0.446 100 K N 3.534 123.520 120.400 -0.690 0.000 2.156 100 K HA 0.801 5.121 4.320 -0.000 0.000 0.271 100 K C -0.872 175.545 176.600 -0.305 0.000 0.995 100 K CA -0.332 55.523 56.287 -0.719 0.000 0.890 100 K CB 1.590 33.517 32.500 -0.954 0.000 1.073 100 K HN 0.645 nan 8.250 nan 0.000 0.454 101 A N 3.408 126.164 122.820 -0.107 0.000 2.612 101 A HA 0.333 4.653 4.320 -0.000 0.000 0.293 101 A C -1.647 176.011 177.584 0.123 0.000 1.075 101 A CA -0.972 51.019 52.037 -0.077 0.000 0.680 101 A CB 1.011 19.971 19.000 -0.067 0.000 1.279 101 A HN 0.759 nan 8.150 nan 0.000 0.411 102 D N 0.383 120.821 120.400 0.064 0.000 2.400 102 D HA 0.201 4.841 4.640 -0.000 0.000 0.238 102 D C 0.957 177.246 176.300 -0.018 0.000 1.157 102 D CA 0.007 54.072 54.000 0.109 0.000 0.889 102 D CB 0.292 41.129 40.800 0.061 0.000 1.199 102 D HN 0.461 nan 8.370 nan 0.000 0.436 103 F N 1.651 121.258 119.950 -0.571 0.000 2.161 103 F HA -0.208 4.319 4.527 -0.000 0.000 0.300 103 F C 1.772 177.390 175.800 -0.303 0.000 1.089 103 F CA 1.585 59.079 58.000 -0.843 0.000 1.282 103 F CB 0.167 38.349 39.000 -1.364 0.000 1.010 103 F HN 0.301 nan 8.300 nan 0.000 0.485 104 E N -1.156 118.910 120.200 -0.223 0.000 2.204 104 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 104 E C 1.746 178.258 176.600 -0.148 0.000 0.989 104 E CA 1.301 57.588 56.400 -0.189 0.000 0.824 104 E CB -0.592 29.092 29.700 -0.026 0.000 0.756 104 E HN 0.687 nan 8.360 nan 0.000 0.477 105 Y N 0.377 120.562 120.300 -0.192 0.000 2.243 105 Y HA -0.005 4.545 4.550 -0.000 0.000 0.293 105 Y C 1.656 177.463 175.900 -0.156 0.000 1.124 105 Y CA 1.072 59.092 58.100 -0.134 0.000 1.159 105 Y CB 0.097 38.511 38.460 -0.076 0.000 1.008 105 Y HN -0.049 nan 8.280 nan 0.000 0.527 106 L N 0.903 122.119 121.223 -0.012 0.000 2.093 106 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 106 L C 2.424 179.164 176.870 -0.217 0.000 1.085 106 L CA 1.857 56.666 54.840 -0.052 0.000 0.755 106 L CB -0.604 41.491 42.059 0.060 0.000 0.904 106 L HN 0.260 nan 8.230 nan 0.000 0.435 107 K N 0.547 120.684 120.400 -0.439 0.000 2.283 107 K HA -0.162 4.158 4.320 -0.000 0.000 0.202 107 K C 1.591 178.042 176.600 -0.248 0.000 1.048 107 K CA 1.190 57.228 56.287 -0.414 0.000 0.948 107 K CB -0.172 31.943 32.500 -0.641 0.000 0.742 107 K HN 0.231 nan 8.250 nan 0.000 0.458 108 K N 0.479 120.727 120.400 -0.254 0.000 2.487 108 K HA 0.077 4.397 4.320 -0.000 0.000 0.192 108 K C 1.631 178.113 176.600 -0.195 0.000 1.027 108 K CA 0.237 56.396 56.287 -0.213 0.000 1.054 108 K CB 0.245 32.602 32.500 -0.239 0.000 0.824 108 K HN 0.221 nan 8.250 nan 0.000 0.510 109 R N -0.108 120.283 120.500 -0.182 0.000 2.102 109 R HA 0.219 4.559 4.340 -0.000 0.000 0.208 109 R C 0.973 177.227 176.300 -0.077 0.000 1.131 109 R CA 0.767 56.789 56.100 -0.131 0.000 1.054 109 R CB 0.241 30.471 30.300 -0.117 0.000 0.954 109 R HN 0.023 nan 8.270 nan 0.000 0.465 123 D N 1.722 122.157 120.400 0.058 0.000 2.467 123 D HA 0.293 4.933 4.640 -0.000 0.000 0.220 123 D C 0.410 176.770 176.300 0.101 0.000 1.103 123 D CA 0.149 54.185 54.000 0.060 0.000 0.886 123 D CB 1.322 42.144 40.800 0.037 0.000 1.025 123 D HN 0.689 nan 8.370 nan 0.000 0.514 124 E N 2.289 122.564 120.200 0.126 0.000 2.160 124 E HA -0.147 4.203 4.350 -0.000 0.000 0.195 124 E C 1.813 178.477 176.600 0.107 0.000 0.991 124 E CA 0.814 57.345 56.400 0.218 0.000 0.810 124 E CB 0.411 30.241 29.700 0.216 0.000 0.742 124 E HN 0.648 nan 8.360 nan 0.000 0.466 125 I N 0.957 121.552 120.570 0.042 0.000 2.202 125 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 125 I C 2.247 178.335 176.117 -0.049 0.000 1.091 125 I CA 0.893 62.183 61.300 -0.018 0.000 1.368 125 I CB -0.216 37.782 38.000 -0.004 0.000 1.058 125 I HN -0.042 nan 8.210 nan 0.000 0.410 126 K N 1.181 121.578 120.400 -0.006 0.000 2.097 126 K HA -0.007 4.313 4.320 -0.000 0.000 0.205 126 K C 2.225 178.831 176.600 0.009 0.000 1.050 126 K CA 1.423 57.710 56.287 0.000 0.000 0.938 126 K CB -0.557 31.955 32.500 0.020 0.000 0.718 126 K HN 0.299 nan 8.250 nan 0.000 0.442 127 A N 1.785 124.635 122.820 0.051 0.000 1.902 127 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 127 A C 2.233 179.694 177.584 -0.206 0.000 1.181 127 A CA 1.804 53.934 52.037 0.155 0.000 0.623 127 A CB -0.369 18.881 19.000 0.417 0.000 0.818 127 A HN 0.289 nan 8.150 nan 0.000 0.443 128 K N -0.197 119.779 120.400 -0.707 0.000 2.097 128 K HA -0.161 4.159 4.320 -0.000 0.000 0.205 128 K C 2.166 178.529 176.600 -0.395 0.000 1.050 128 K CA 1.635 57.256 56.287 -1.112 0.000 0.938 128 K CB -0.158 31.727 32.500 -1.025 0.000 0.718 128 K HN 0.464 nan 8.250 nan 0.000 0.442 129 K N 0.548 120.824 120.400 -0.206 0.000 2.057 129 K HA -0.171 4.149 4.320 -0.000 0.000 0.207 129 K C 2.110 178.696 176.600 -0.024 0.000 1.049 129 K CA 1.150 57.386 56.287 -0.085 0.000 0.931 129 K CB -0.085 32.385 32.500 -0.050 0.000 0.714 129 K HN 0.085 nan 8.250 nan 0.000 0.440 130 L N 0.611 121.855 121.223 0.034 0.000 2.093 130 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 130 L C 2.136 179.111 176.870 0.176 0.000 1.085 130 L CA 1.545 56.470 54.840 0.142 0.000 0.755 130 L CB -0.728 41.487 42.059 0.260 0.000 0.904 130 L HN 0.263 nan 8.230 nan 0.000 0.435 131 Y N 0.336 120.560 120.300 -0.126 0.000 2.097 131 Y HA -0.303 4.246 4.550 -0.000 0.000 0.282 131 Y C 2.406 178.209 175.900 -0.163 0.000 1.152 131 Y CA 2.168 60.026 58.100 -0.404 0.000 1.136 131 Y CB -0.365 37.588 38.460 -0.845 0.000 0.975 131 Y HN 0.309 nan 8.280 nan 0.000 0.498 132 N N 0.712 119.410 118.700 -0.003 0.000 2.149 132 N HA -0.186 4.554 4.740 -0.000 0.000 0.188 132 N C 1.597 177.048 175.510 -0.098 0.000 1.019 132 N CA 1.917 54.941 53.050 -0.044 0.000 0.857 132 N CB -0.369 38.117 38.487 -0.002 0.000 0.997 132 N HN 0.624 nan 8.380 nan 0.000 0.426 133 E N 0.191 120.348 120.200 -0.072 0.000 2.204 133 E HA -0.044 4.306 4.350 -0.000 0.000 0.194 133 E C 1.735 178.251 176.600 -0.139 0.000 0.989 133 E CA 0.602 56.956 56.400 -0.077 0.000 0.824 133 E CB 0.043 29.721 29.700 -0.036 0.000 0.756 133 E HN 0.333 nan 8.360 nan 0.000 0.477 134 R N 0.202 120.590 120.500 -0.187 0.000 2.254 134 R HA 0.117 4.457 4.340 -0.000 0.000 0.195 134 R C 2.287 178.253 176.300 -0.556 0.000 0.957 134 R CA 0.015 55.880 56.100 -0.392 0.000 1.024 134 R CB 0.038 30.108 30.300 -0.383 0.000 0.952 134 R HN 0.114 nan 8.270 nan 0.000 0.484 135 L N 0.832 121.851 121.223 -0.340 0.000 1.997 135 L HA -0.298 4.042 4.340 -0.000 0.000 0.216 135 L C 2.494 179.247 176.870 -0.195 0.000 1.074 135 L CA 2.037 56.752 54.840 -0.209 0.000 0.763 135 L CB -0.872 41.083 42.059 -0.174 0.000 0.890 135 L HN 0.304 nan 8.230 nan 0.000 0.434 136 S N -0.552 115.042 115.700 -0.176 0.000 2.399 136 S HA -0.213 4.257 4.470 -0.000 0.000 0.231 136 S C 1.874 176.373 174.600 -0.169 0.000 1.022 136 S CA 1.155 59.277 58.200 -0.130 0.000 0.983 136 S CB -0.276 62.866 63.200 -0.098 0.000 0.803 136 S HN 0.394 nan 8.310 nan 0.000 0.480 137 K N 0.137 120.379 120.400 -0.263 0.000 2.025 137 K HA 0.010 4.330 4.320 -0.000 0.000 0.207 137 K C 1.997 178.438 176.600 -0.265 0.000 1.049 137 K CA 1.511 57.639 56.287 -0.265 0.000 0.933 137 K CB -0.414 31.891 32.500 -0.325 0.000 0.714 137 K HN 0.360 nan 8.250 nan 0.000 0.438 138 Y N 1.800 121.897 120.300 -0.339 0.000 2.128 138 Y HA -0.219 4.331 4.550 -0.000 0.000 0.284 138 Y C 2.072 177.620 175.900 -0.586 0.000 1.154 138 Y CA 1.285 58.993 58.100 -0.653 0.000 1.149 138 Y CB -0.638 36.991 38.460 -1.385 0.000 0.976 138 Y HN 0.175 nan 8.280 nan 0.000 0.505 139 E N -0.099 119.950 120.200 -0.251 0.000 2.077 139 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 139 E C 2.175 178.762 176.600 -0.022 0.000 0.989 139 E CA 1.394 57.774 56.400 -0.034 0.000 0.800 139 E CB -0.277 29.445 29.700 0.038 0.000 0.746 139 E HN 0.720 nan 8.360 nan 0.000 0.452 140 Q N 1.028 120.796 119.800 -0.054 0.000 2.172 140 Q HA -0.080 4.260 4.340 -0.000 0.000 0.200 140 Q C 1.529 177.510 176.000 -0.032 0.000 0.964 140 Q CA 1.141 56.922 55.803 -0.036 0.000 0.855 140 Q CB -0.058 28.652 28.738 -0.046 0.000 0.918 140 Q HN 0.036 nan 8.270 nan 0.000 0.444 141 K N 0.479 120.854 120.400 -0.041 0.000 2.393 141 K HA 0.279 4.599 4.320 -0.000 0.000 0.193 141 K C 0.104 176.686 176.600 -0.031 0.000 1.026 141 K CA 0.171 56.443 56.287 -0.025 0.000 1.064 141 K CB 0.577 33.073 32.500 -0.006 0.000 0.833 141 K HN 0.246 nan 8.250 nan 0.000 0.521 142 A N 1.324 124.128 122.820 -0.026 0.000 2.409 142 A HA 0.116 4.436 4.320 -0.000 0.000 0.262 142 A C 0.143 177.671 177.584 -0.093 0.000 1.113 142 A CA -0.278 51.738 52.037 -0.036 0.000 0.790 142 A CB 0.126 19.164 19.000 0.062 0.000 1.046 142 A HN 0.263 nan 8.150 nan 0.000 0.496 143 N N 0.019 118.567 118.700 -0.253 0.000 2.415 143 N HA 0.170 4.910 4.740 -0.000 0.000 0.176 143 N C -0.666 174.765 175.510 -0.133 0.000 1.042 143 N CA 0.682 53.526 53.050 -0.344 0.000 0.902 143 N CB 0.283 38.208 38.487 -0.937 0.000 0.986 143 N HN 0.626 nan 8.380 nan 0.000 0.447 144 F N 0.882 120.665 119.950 -0.279 0.000 2.588 144 F HA 0.462 4.989 4.527 -0.000 0.000 0.318 144 F C -1.834 173.963 175.800 -0.006 0.000 1.155 144 F CA -1.301 56.661 58.000 -0.064 0.000 0.967 144 F CB 0.995 40.032 39.000 0.062 0.000 1.236 144 F HN -0.250 nan 8.300 nan 0.000 0.455 145 I N 7.213 127.500 120.570 -0.473 0.000 2.312 145 I HA 0.297 4.467 4.170 -0.000 0.000 0.290 145 I C -1.131 174.420 176.117 -0.943 0.000 1.008 145 I CA -0.915 60.086 61.300 -0.498 0.000 1.226 145 I CB 1.445 39.336 38.000 -0.181 0.000 1.371 145 I HN 0.438 nan 8.210 nan 0.000 0.468 146 L N 8.206 128.923 121.223 -0.844 0.000 2.294 146 L HA 0.397 4.737 4.340 -0.000 0.000 0.283 146 L C -0.102 176.538 176.870 -0.384 0.000 1.015 146 L CA -0.107 54.351 54.840 -0.637 0.000 0.831 146 L CB 0.854 42.674 42.059 -0.398 0.000 1.217 146 L HN 0.477 nan 8.230 nan 0.000 0.420 147 N N 4.975 123.501 118.700 -0.290 0.000 2.420 147 N HA 0.077 4.817 4.740 -0.000 0.000 0.262 147 N C 1.020 176.414 175.510 -0.194 0.000 1.144 147 N CA -0.006 52.894 53.050 -0.251 0.000 0.952 147 N CB 0.834 39.205 38.487 -0.193 0.000 1.081 147 N HN 0.825 nan 8.380 nan 0.000 0.480 148 I N -0.248 120.197 120.570 -0.208 0.000 3.578 148 I HA 0.211 4.381 4.170 -0.000 0.000 0.295 148 I C 0.129 176.134 176.117 -0.187 0.000 1.280 148 I CA -0.110 61.106 61.300 -0.140 0.000 1.347 148 I CB -0.024 37.930 38.000 -0.076 0.000 1.051 148 I HN 0.276 nan 8.210 nan 0.000 0.460 149 E N 2.982 122.954 120.200 -0.380 0.000 2.414 149 E HA 0.034 4.384 4.350 -0.000 0.000 0.263 149 E C -0.127 176.365 176.600 -0.180 0.000 1.000 149 E CA -0.036 56.010 56.400 -0.589 0.000 0.914 149 E CB 0.120 29.356 29.700 -0.773 0.000 0.948 149 E HN 0.342 nan 8.360 nan 0.000 0.444 150 N N 1.998 120.708 118.700 0.017 0.000 2.747 150 N HA -0.190 4.550 4.740 -0.000 0.000 0.249 150 N C -1.130 174.397 175.510 0.029 0.000 1.107 150 N CA 1.206 54.293 53.050 0.063 0.000 0.707 150 N CB -0.884 37.620 38.487 0.028 0.000 1.054 150 N HN 0.458 nan 8.380 nan 0.000 0.555 151 K N 0.616 121.035 120.400 0.031 0.000 2.397 151 K HA 0.295 4.615 4.320 -0.000 0.000 0.253 151 K C 0.086 176.701 176.600 0.026 0.000 0.932 151 K CA -0.827 55.471 56.287 0.018 0.000 0.795 151 K CB 1.364 33.865 32.500 0.003 0.000 1.159 151 K HN 0.205 nan 8.250 nan 0.000 0.424 152 N N 1.470 120.180 118.700 0.017 0.000 2.413 152 N HA 0.066 4.806 4.740 -0.000 0.000 0.266 152 N C 0.815 176.326 175.510 0.002 0.000 1.238 152 N CA -0.562 52.493 53.050 0.009 0.000 0.972 152 N CB 0.428 38.917 38.487 0.004 0.000 1.210 152 N HN 0.504 nan 8.380 nan 0.000 0.547 153 I N -0.243 120.321 120.570 -0.011 0.000 2.208 153 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 153 I C 1.052 177.161 176.117 -0.014 0.000 1.097 153 I CA 1.684 62.971 61.300 -0.023 0.000 1.363 153 I CB -0.496 37.478 38.000 -0.044 0.000 1.051 153 I HN 0.506 nan 8.210 nan 0.000 0.413 154 D N 0.415 120.809 120.400 -0.010 0.000 2.117 154 D HA -0.200 4.440 4.640 -0.000 0.000 0.197 154 D C 2.062 178.366 176.300 0.007 0.000 0.987 154 D CA 1.525 55.522 54.000 -0.005 0.000 0.829 154 D CB -0.205 40.591 40.800 -0.006 0.000 0.961 154 D HN 0.565 nan 8.370 nan 0.000 0.460 155 E N 0.450 120.657 120.200 0.011 0.000 2.072 155 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 155 E C 2.461 179.083 176.600 0.037 0.000 0.985 155 E CA 0.429 56.841 56.400 0.021 0.000 0.801 155 E CB -0.084 29.627 29.700 0.018 0.000 0.750 155 E HN 0.257 nan 8.360 nan 0.000 0.452 156 L N 0.746 121.991 121.223 0.037 0.000 2.046 156 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 156 L C 2.507 179.429 176.870 0.088 0.000 1.077 156 L CA 0.901 55.781 54.840 0.066 0.000 0.747 156 L CB -0.428 41.658 42.059 0.046 0.000 0.896 156 L HN 0.159 nan 8.230 nan 0.000 0.432 157 L N -0.929 120.326 121.223 0.052 0.000 2.042 157 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 157 L C 2.757 179.657 176.870 0.050 0.000 1.076 157 L CA 1.223 56.094 54.840 0.052 0.000 0.749 157 L CB -0.544 41.525 42.059 0.016 0.000 0.893 157 L HN 0.211 nan 8.230 nan 0.000 0.432 158 S N -0.631 115.090 115.700 0.035 0.000 2.370 158 S HA -0.254 4.216 4.470 -0.000 0.000 0.226 158 S C 1.900 176.519 174.600 0.032 0.000 1.033 158 S CA 1.516 59.731 58.200 0.024 0.000 1.011 158 S CB -0.205 63.006 63.200 0.018 0.000 0.852 158 S HN 0.414 nan 8.310 nan 0.000 0.457 159 E N 0.558 120.797 120.200 0.065 0.000 2.077 159 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 159 E C 1.905 178.550 176.600 0.075 0.000 0.989 159 E CA 0.974 57.429 56.400 0.091 0.000 0.800 159 E CB -0.127 29.670 29.700 0.162 0.000 0.746 159 E HN 0.486 nan 8.360 nan 0.000 0.452 160 I N 0.686 121.333 120.570 0.128 0.000 2.252 160 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 160 I C 2.298 178.402 176.117 -0.021 0.000 1.102 160 I CA 1.112 62.476 61.300 0.106 0.000 1.385 160 I CB -0.130 38.003 38.000 0.221 0.000 1.064 160 I HN 0.007 nan 8.210 nan 0.000 0.414 161 K N 0.577 120.974 120.400 -0.005 0.000 2.147 161 K HA -0.229 4.091 4.320 -0.000 0.000 0.205 161 K C 2.096 178.650 176.600 -0.077 0.000 1.049 161 K CA 1.154 57.417 56.287 -0.041 0.000 0.936 161 K CB -0.091 32.399 32.500 -0.018 0.000 0.722 161 K HN 0.021 nan 8.250 nan 0.000 0.446 162 K N 1.059 121.414 120.400 -0.075 0.000 2.057 162 K HA -0.080 4.240 4.320 -0.000 0.000 0.206 162 K C 1.767 178.273 176.600 -0.157 0.000 1.050 162 K CA 1.004 57.235 56.287 -0.093 0.000 0.935 162 K CB -0.169 32.291 32.500 -0.067 0.000 0.715 162 K HN -0.107 nan 8.250 nan 0.000 0.439 163 V N 1.908 121.675 119.914 -0.245 0.000 2.295 163 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 163 V C 2.107 178.009 176.094 -0.320 0.000 1.049 163 V CA 2.082 64.162 62.300 -0.367 0.000 1.024 163 V CB -0.649 30.745 31.823 -0.715 0.000 0.648 163 V HN 0.516 nan 8.190 nan 0.000 0.447 164 I N -2.737 117.649 120.570 -0.306 0.000 3.684 164 I HA 0.191 4.361 4.170 -0.000 0.000 0.304 164 I C 0.683 176.667 176.117 -0.221 0.000 1.278 164 I CA 0.187 61.280 61.300 -0.345 0.000 1.272 164 I CB -0.575 37.216 38.000 -0.349 0.000 1.029 164 I HN 0.204 nan 8.210 nan 0.000 0.458 165 K N 1.816 122.116 120.400 -0.166 0.000 3.372 165 K HA -0.106 4.214 4.320 -0.000 0.000 0.272 165 K C -0.350 176.196 176.600 -0.091 0.000 1.037 165 K CA 0.404 56.622 56.287 -0.115 0.000 0.777 165 K CB -1.093 31.343 32.500 -0.107 0.000 1.347 165 K HN 0.519 nan 8.250 nan 0.000 0.460 166 E N 0.000 120.152 120.200 -0.081 0.000 2.725 166 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 166 E CA 0.000 56.365 56.400 -0.058 0.000 0.976 166 E CB 0.000 29.670 29.700 -0.050 0.000 0.812 166 E HN 0.000 nan 8.360 nan 0.000 0.440