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 1c2y_1_T DATA FIRST_RESID 1 DATA SEQUENCE MNELEGYVTK AQSFRFAIVV ARFNEFVTRR LMEGALDTFK KYSVNEDIDV DATA SEQUENCE VWVPGAYELG VTAQALGKSG KYHAIVCLGA VVKGDTSHYD AVVNSASSGV DATA SEQUENCE LSAGLNSGVP CVFGVLTCDN MDQAINRAGG KAGNKGAESA LTAIEMASLF DATA SEQUENCE EHHLK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 N N 2.401 121.115 118.700 0.023 0.000 2.653 2 N HA 0.240 4.980 4.740 -0.000 0.000 0.261 2 N C -1.443 174.093 175.510 0.044 0.000 1.216 2 N CA -0.464 52.606 53.050 0.033 0.000 0.784 2 N CB 0.765 39.271 38.487 0.031 0.000 1.327 2 N HN 0.702 nan 8.380 nan 0.000 0.539 3 E N 2.542 122.765 120.200 0.040 0.000 2.168 3 E HA 0.058 4.408 4.350 -0.000 0.000 0.254 3 E C -0.102 176.540 176.600 0.070 0.000 1.228 3 E CA 0.132 56.553 56.400 0.034 0.000 0.956 3 E CB 0.662 30.368 29.700 0.009 0.000 1.031 3 E HN 0.484 nan 8.360 nan 0.000 0.441 4 L N 3.883 125.167 121.223 0.102 0.000 2.356 4 L HA 0.237 4.577 4.340 -0.000 0.000 0.282 4 L C 0.460 177.354 176.870 0.041 0.000 1.132 4 L CA 0.053 55.045 54.840 0.253 0.000 0.923 4 L CB -0.115 42.133 42.059 0.315 0.000 1.278 4 L HN 0.485 nan 8.230 nan 0.000 0.436 5 E N 1.359 121.448 120.200 -0.184 0.000 2.221 5 E HA 0.562 4.912 4.350 -0.000 0.000 0.268 5 E C 0.119 176.332 176.600 -0.644 0.000 0.933 5 E CA -0.661 55.547 56.400 -0.320 0.000 0.809 5 E CB 2.072 31.619 29.700 -0.254 0.000 1.190 5 E HN 0.522 nan 8.360 nan 0.000 0.406 6 G N 0.979 109.523 108.800 -0.427 0.000 2.653 6 G HA2 0.179 4.139 3.960 -0.000 0.000 0.265 6 G HA3 0.179 4.139 3.960 -0.000 0.000 0.265 6 G C -1.276 173.368 174.900 -0.428 0.000 1.237 6 G CA -0.088 44.785 45.100 -0.379 0.000 0.946 6 G HN 0.403 nan 8.290 nan 0.000 0.522 7 Y N -1.090 119.163 120.300 -0.079 0.000 2.350 7 Y HA 0.355 4.905 4.550 -0.000 0.000 0.338 7 Y C 0.764 176.673 175.900 0.016 0.000 0.961 7 Y CA -0.606 57.490 58.100 -0.007 0.000 1.100 7 Y CB 2.345 40.837 38.460 0.053 0.000 1.179 7 Y HN 0.225 nan 8.280 nan 0.000 0.454 8 V N 2.151 122.189 119.914 0.206 0.000 3.235 8 V HA -0.111 4.009 4.120 -0.000 0.000 0.259 8 V C 1.319 177.587 176.094 0.290 0.000 1.133 8 V CA 2.061 64.473 62.300 0.187 0.000 1.128 8 V CB -0.115 31.802 31.823 0.158 0.000 0.757 8 V HN 1.020 nan 8.190 nan 0.000 0.469 9 T N 0.414 115.124 114.554 0.260 0.000 2.896 9 T HA -0.117 4.233 4.350 -0.000 0.000 0.263 9 T C 1.319 176.124 174.700 0.174 0.000 1.050 9 T CA 1.087 63.301 62.100 0.190 0.000 1.140 9 T CB -0.246 68.699 68.868 0.128 0.000 0.877 9 T HN 0.689 nan 8.240 nan 0.000 0.457 10 K N 2.039 122.555 120.400 0.193 0.000 3.277 10 K HA 0.597 4.917 4.320 -0.000 0.000 0.280 10 K C 1.348 178.180 176.600 0.386 0.000 1.182 10 K CA -0.153 56.264 56.287 0.217 0.000 1.219 10 K CB -0.065 32.533 32.500 0.163 0.000 1.373 10 K HN 0.186 nan 8.250 nan 0.000 0.392 11 A N 2.049 125.072 122.820 0.339 0.000 1.822 11 A HA -0.251 4.069 4.320 -0.000 0.000 0.214 11 A C 2.015 179.884 177.584 0.475 0.000 1.245 11 A CA 1.397 53.696 52.037 0.436 0.000 0.608 11 A CB -0.700 18.531 19.000 0.384 0.000 0.896 11 A HN 0.738 nan 8.150 nan 0.000 0.457 12 Q N 1.164 121.145 119.800 0.301 0.000 2.269 12 Q HA -0.378 3.962 4.340 -0.000 0.000 0.221 12 Q C 1.732 177.808 176.000 0.127 0.000 1.064 12 Q CA 3.555 59.476 55.803 0.196 0.000 0.971 12 Q CB -2.168 26.641 28.738 0.118 0.000 1.087 12 Q HN 0.833 nan 8.270 nan 0.000 0.444 13 S N -0.296 115.436 115.700 0.054 0.000 2.442 13 S HA 0.036 4.506 4.470 -0.000 0.000 0.236 13 S C 0.722 175.146 174.600 -0.293 0.000 1.007 13 S CA 0.429 58.530 58.200 -0.165 0.000 0.965 13 S CB -0.447 62.547 63.200 -0.343 0.000 0.773 13 S HN 0.313 nan 8.310 nan 0.000 0.504 14 F N 1.684 121.515 119.950 -0.198 0.000 2.370 14 F HA 0.630 5.157 4.527 -0.000 0.000 0.319 14 F C 0.784 176.379 175.800 -0.342 0.000 1.129 14 F CA -1.172 56.538 58.000 -0.483 0.000 1.109 14 F CB 0.600 39.123 39.000 -0.795 0.000 1.262 14 F HN -0.052 nan 8.300 nan 0.000 0.534 15 R N 1.115 121.632 120.500 0.028 0.000 2.439 15 R HA 0.587 4.927 4.340 -0.000 0.000 0.310 15 R C -1.978 174.206 176.300 -0.193 0.000 0.955 15 R CA -0.250 55.830 56.100 -0.034 0.000 0.853 15 R CB 0.539 30.832 30.300 -0.012 0.000 1.171 15 R HN 0.469 nan 8.270 nan 0.000 0.449 16 F N 1.857 121.903 119.950 0.159 0.000 2.631 16 F HA 0.843 5.370 4.527 -0.000 0.000 0.328 16 F C -0.106 175.632 175.800 -0.103 0.000 1.067 16 F CA -0.931 57.079 58.000 0.017 0.000 0.969 16 F CB 2.397 41.191 39.000 -0.344 0.000 1.332 16 F HN 0.578 nan 8.300 nan 0.000 0.490 17 A N 1.383 124.162 122.820 -0.067 0.000 2.455 17 A HA 0.826 5.146 4.320 -0.000 0.000 0.300 17 A C -1.664 175.806 177.584 -0.191 0.000 1.040 17 A CA -0.480 51.329 52.037 -0.380 0.000 0.697 17 A CB 0.993 19.327 19.000 -1.110 0.000 1.265 17 A HN 0.528 nan 8.150 nan 0.000 0.407 18 I N 1.367 121.837 120.570 -0.167 0.000 2.460 18 I HA 0.556 4.726 4.170 -0.000 0.000 0.298 18 I C -0.416 175.574 176.117 -0.211 0.000 0.989 18 I CA -0.535 60.685 61.300 -0.133 0.000 1.173 18 I CB 2.095 40.032 38.000 -0.106 0.000 1.338 18 I HN 0.333 nan 8.210 nan 0.000 0.456 19 V N 6.154 125.949 119.914 -0.200 0.000 2.483 19 V HA 0.686 4.806 4.120 -0.000 0.000 0.297 19 V C -0.438 175.522 176.094 -0.224 0.000 1.027 19 V CA -0.821 61.358 62.300 -0.201 0.000 0.855 19 V CB 1.627 33.370 31.823 -0.134 0.000 0.995 19 V HN 0.520 nan 8.190 nan 0.000 0.424 20 V N 1.505 121.233 119.914 -0.309 0.000 2.735 20 V HA 1.022 5.142 4.120 -0.000 0.000 0.310 20 V C 0.164 176.233 176.094 -0.042 0.000 1.061 20 V CA -0.900 61.233 62.300 -0.278 0.000 0.913 20 V CB 1.726 33.212 31.823 -0.561 0.000 1.005 20 V HN 1.086 nan 8.190 nan 0.000 0.428 21 A N 3.234 126.099 122.820 0.075 0.000 2.310 21 A HA 0.625 4.945 4.320 -0.000 0.000 0.299 21 A C 1.004 178.817 177.584 0.381 0.000 1.147 21 A CA -0.469 51.700 52.037 0.221 0.000 0.818 21 A CB 0.784 19.879 19.000 0.158 0.000 1.096 21 A HN 1.035 nan 8.150 nan 0.000 0.495 22 R N 1.628 122.380 120.500 0.420 0.000 2.148 22 R HA -0.022 4.318 4.340 -0.000 0.000 0.223 22 R C -0.034 176.412 176.300 0.243 0.000 1.088 22 R CA 0.268 56.566 56.100 0.329 0.000 0.985 22 R CB -0.149 30.220 30.300 0.115 0.000 0.880 22 R HN 0.671 nan 8.270 nan 0.000 0.451 23 F N 2.759 122.783 119.950 0.124 0.000 2.623 23 F HA -0.082 4.445 4.527 -0.000 0.000 0.383 23 F C 0.503 176.366 175.800 0.104 0.000 1.077 23 F CA 0.806 58.861 58.000 0.093 0.000 1.268 23 F CB 0.307 39.357 39.000 0.083 0.000 1.053 23 F HN 0.257 nan 8.300 nan 0.000 0.571 24 N N 2.797 121.563 118.700 0.109 0.000 2.747 24 N HA -0.276 4.464 4.740 -0.000 0.000 0.249 24 N C 1.438 177.070 175.510 0.204 0.000 1.107 24 N CA 1.198 54.372 53.050 0.206 0.000 0.707 24 N CB -1.234 37.472 38.487 0.364 0.000 1.054 24 N HN 0.915 nan 8.380 nan 0.000 0.555 25 E N -0.283 120.007 120.200 0.151 0.000 2.136 25 E HA -0.257 4.093 4.350 -0.000 0.000 0.202 25 E C 1.619 178.314 176.600 0.157 0.000 1.019 25 E CA 1.680 58.175 56.400 0.159 0.000 0.819 25 E CB -0.246 29.497 29.700 0.072 0.000 0.739 25 E HN 0.491 nan 8.360 nan 0.000 0.458 26 F N 0.186 120.158 119.950 0.036 0.000 2.176 26 F HA -0.282 4.245 4.527 -0.000 0.000 0.301 26 F C 1.806 177.634 175.800 0.046 0.000 1.071 26 F CA 1.714 59.732 58.000 0.031 0.000 1.289 26 F CB 0.031 39.040 39.000 0.014 0.000 1.028 26 F HN -0.040 nan 8.300 nan 0.000 0.494 27 V N -1.005 119.044 119.914 0.225 0.000 2.521 27 V HA -0.157 3.963 4.120 -0.000 0.000 0.239 27 V C 2.371 178.508 176.094 0.072 0.000 1.053 27 V CA 1.499 63.886 62.300 0.144 0.000 1.073 27 V CB -0.872 31.065 31.823 0.191 0.000 0.746 27 V HN 0.438 nan 8.190 nan 0.000 0.476 28 T N -0.187 114.435 114.554 0.113 0.000 2.665 28 T HA -0.354 3.996 4.350 -0.000 0.000 0.268 28 T C 1.925 176.672 174.700 0.077 0.000 1.035 28 T CA 2.032 64.187 62.100 0.092 0.000 1.151 28 T CB -0.405 68.558 68.868 0.158 0.000 0.862 28 T HN 0.250 nan 8.240 nan 0.000 0.438 29 R N 1.078 121.659 120.500 0.135 0.000 2.115 29 R HA -0.089 4.251 4.340 -0.000 0.000 0.239 29 R C 2.886 179.202 176.300 0.027 0.000 1.133 29 R CA 1.587 57.773 56.100 0.144 0.000 0.935 29 R CB -0.224 30.132 30.300 0.095 0.000 0.853 29 R HN 0.262 nan 8.270 nan 0.000 0.433 30 R N 0.090 120.570 120.500 -0.033 0.000 2.094 30 R HA -0.167 4.173 4.340 -0.000 0.000 0.239 30 R C 2.213 178.486 176.300 -0.045 0.000 1.137 30 R CA 1.320 57.385 56.100 -0.058 0.000 0.943 30 R CB -1.278 28.973 30.300 -0.083 0.000 0.850 30 R HN 0.226 nan 8.270 nan 0.000 0.433 31 L N 1.277 122.477 121.223 -0.039 0.000 1.997 31 L HA -0.229 4.111 4.340 -0.000 0.000 0.216 31 L C 2.539 179.358 176.870 -0.085 0.000 1.074 31 L CA 1.892 56.697 54.840 -0.058 0.000 0.763 31 L CB -0.729 41.299 42.059 -0.050 0.000 0.890 31 L HN 0.247 nan 8.230 nan 0.000 0.434 32 M N -0.808 118.740 119.600 -0.086 0.000 2.067 32 M HA -0.248 4.232 4.480 -0.000 0.000 0.260 32 M C 2.104 178.361 176.300 -0.072 0.000 1.069 32 M CA 1.990 57.222 55.300 -0.114 0.000 1.117 32 M CB -0.565 31.930 32.600 -0.175 0.000 1.334 32 M HN 0.365 nan 8.290 nan 0.000 0.407 33 E N -0.137 120.039 120.200 -0.040 0.000 2.147 33 E HA -0.203 4.147 4.350 -0.000 0.000 0.199 33 E C 1.910 178.487 176.600 -0.038 0.000 1.005 33 E CA 1.365 57.754 56.400 -0.019 0.000 0.810 33 E CB -0.546 29.146 29.700 -0.013 0.000 0.736 33 E HN 0.775 nan 8.360 nan 0.000 0.460 34 G N 1.159 109.921 108.800 -0.063 0.000 2.433 34 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.216 34 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.216 34 G C 1.713 176.529 174.900 -0.140 0.000 1.186 34 G CA 1.008 46.056 45.100 -0.087 0.000 0.779 34 G HN 0.374 nan 8.290 nan 0.000 0.543 35 A N 0.388 123.101 122.820 -0.178 0.000 1.873 35 A HA -0.027 4.293 4.320 -0.000 0.000 0.218 35 A C 2.404 179.818 177.584 -0.283 0.000 1.193 35 A CA 1.785 53.630 52.037 -0.320 0.000 0.629 35 A CB -0.639 18.211 19.000 -0.249 0.000 0.826 35 A HN 0.321 nan 8.150 nan 0.000 0.447 36 L N 0.540 121.752 121.223 -0.018 0.000 1.956 36 L HA -0.254 4.086 4.340 -0.000 0.000 0.216 36 L C 2.360 179.298 176.870 0.113 0.000 1.073 36 L CA 2.600 57.537 54.840 0.162 0.000 0.762 36 L CB -0.865 41.248 42.059 0.091 0.000 0.889 36 L HN 0.617 nan 8.230 nan 0.000 0.433 37 D N -1.457 118.961 120.400 0.029 0.000 2.127 37 D HA -0.255 4.385 4.640 -0.000 0.000 0.190 37 D C 1.820 178.138 176.300 0.030 0.000 1.000 37 D CA 2.294 56.312 54.000 0.031 0.000 0.839 37 D CB 0.080 40.881 40.800 0.002 0.000 0.955 37 D HN 0.377 nan 8.370 nan 0.000 0.446 38 T N 0.181 114.690 114.554 -0.075 0.000 2.685 38 T HA -0.204 4.146 4.350 -0.000 0.000 0.268 38 T C 1.777 176.470 174.700 -0.011 0.000 1.034 38 T CA 1.385 63.423 62.100 -0.104 0.000 1.149 38 T CB -0.539 68.118 68.868 -0.352 0.000 0.860 38 T HN 0.137 nan 8.240 nan 0.000 0.449 39 F N 1.776 121.713 119.950 -0.022 0.000 2.043 39 F HA -0.115 4.412 4.527 -0.000 0.000 0.297 39 F C 2.395 178.257 175.800 0.103 0.000 1.121 39 F CA 1.141 59.140 58.000 -0.001 0.000 1.199 39 F CB -0.579 38.403 39.000 -0.031 0.000 0.968 39 F HN -0.010 nan 8.300 nan 0.000 0.478 40 K N 0.511 121.089 120.400 0.297 0.000 2.032 40 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 40 K C 2.014 178.711 176.600 0.161 0.000 1.048 40 K CA 1.381 57.785 56.287 0.194 0.000 0.927 40 K CB -0.854 31.728 32.500 0.137 0.000 0.712 40 K HN 0.226 nan 8.250 nan 0.000 0.441 41 K N -0.092 120.403 120.400 0.159 0.000 2.160 41 K HA -0.172 4.148 4.320 -0.000 0.000 0.206 41 K C 0.686 177.313 176.600 0.045 0.000 1.047 41 K CA 1.307 57.658 56.287 0.107 0.000 0.930 41 K CB -0.091 32.505 32.500 0.160 0.000 0.720 41 K HN 0.070 nan 8.250 nan 0.000 0.450 42 Y N 1.269 121.601 120.300 0.052 0.000 2.882 42 Y HA 0.073 4.623 4.550 -0.000 0.000 0.361 42 Y C 0.613 176.577 175.900 0.108 0.000 1.058 42 Y CA 0.109 58.249 58.100 0.066 0.000 1.575 42 Y CB -0.391 38.099 38.460 0.049 0.000 1.383 42 Y HN 0.213 nan 8.280 nan 0.000 0.515 43 S N -2.754 113.023 115.700 0.128 0.000 2.967 43 S HA -0.261 4.209 4.470 -0.000 0.000 0.297 43 S C 0.336 175.036 174.600 0.167 0.000 1.312 43 S CA 0.677 58.946 58.200 0.116 0.000 1.163 43 S CB -2.287 60.956 63.200 0.072 0.000 1.377 43 S HN 0.267 nan 8.310 nan 0.000 0.724 44 V N 2.099 122.160 119.914 0.244 0.000 2.637 44 V HA 0.527 4.647 4.120 -0.000 0.000 0.296 44 V C 0.211 176.414 176.094 0.182 0.000 1.046 44 V CA 0.225 62.681 62.300 0.261 0.000 1.066 44 V CB 1.315 33.370 31.823 0.387 0.000 0.968 44 V HN 0.619 nan 8.190 nan 0.000 0.483 45 N N 4.555 123.340 118.700 0.142 0.000 2.599 45 N HA 0.369 5.109 4.740 -0.000 0.000 0.283 45 N C -0.756 174.794 175.510 0.067 0.000 1.160 45 N CA -0.282 52.825 53.050 0.095 0.000 0.869 45 N CB 1.768 40.300 38.487 0.075 0.000 1.448 45 N HN 0.820 nan 8.380 nan 0.000 0.535 46 E N 1.413 121.649 120.200 0.059 0.000 3.042 46 E HA 0.070 4.420 4.350 -0.000 0.000 0.144 46 E C -1.246 175.381 176.600 0.044 0.000 0.893 46 E CA -0.150 56.275 56.400 0.041 0.000 1.422 46 E CB 0.082 29.803 29.700 0.035 0.000 0.997 46 E HN 0.509 nan 8.360 nan 0.000 0.420 47 D N 1.843 122.270 120.400 0.045 0.000 2.706 47 D HA -0.201 4.439 4.640 -0.000 0.000 0.230 47 D C 0.292 176.615 176.300 0.038 0.000 1.184 47 D CA 0.909 54.934 54.000 0.043 0.000 0.628 47 D CB -0.750 40.075 40.800 0.042 0.000 1.019 47 D HN 0.502 nan 8.370 nan 0.000 0.415 48 I N -1.816 118.761 120.570 0.012 0.000 3.384 48 I HA -0.217 3.953 4.170 -0.000 0.000 0.361 48 I C -0.010 176.110 176.117 0.005 0.000 1.146 48 I CA 0.622 61.913 61.300 -0.015 0.000 1.572 48 I CB -0.217 37.676 38.000 -0.179 0.000 1.239 48 I HN 0.038 nan 8.210 nan 0.000 0.473 49 D N 6.194 126.608 120.400 0.024 0.000 2.308 49 D HA 0.496 5.136 4.640 -0.000 0.000 0.251 49 D C 0.202 176.445 176.300 -0.096 0.000 1.127 49 D CA -0.247 53.752 54.000 -0.001 0.000 0.876 49 D CB 1.501 42.331 40.800 0.050 0.000 1.176 49 D HN 0.661 nan 8.370 nan 0.000 0.446 50 V N 0.059 119.920 119.914 -0.088 0.000 2.378 50 V HA 0.588 4.708 4.120 -0.000 0.000 0.288 50 V C -0.388 175.590 176.094 -0.194 0.000 1.016 50 V CA -0.903 61.284 62.300 -0.189 0.000 0.840 50 V CB 1.491 33.179 31.823 -0.223 0.000 0.994 50 V HN 0.240 nan 8.190 nan 0.000 0.431 51 V N 4.985 124.764 119.914 -0.226 0.000 2.370 51 V HA 0.425 4.545 4.120 -0.000 0.000 0.283 51 V C -0.565 175.442 176.094 -0.144 0.000 1.023 51 V CA -0.428 61.803 62.300 -0.115 0.000 0.857 51 V CB 1.256 33.035 31.823 -0.073 0.000 0.985 51 V HN 0.971 nan 8.190 nan 0.000 0.443 52 W N 4.555 125.858 121.300 0.005 0.000 2.338 52 W HA 0.625 5.285 4.660 -0.000 0.000 0.307 52 W C -0.031 176.501 176.519 0.021 0.000 1.167 52 W CA -0.574 56.779 57.345 0.013 0.000 1.208 52 W CB 1.732 31.201 29.460 0.016 0.000 1.228 52 W HN 0.550 nan 8.180 nan 0.000 0.499 53 V N 2.692 122.791 119.914 0.308 0.000 2.823 53 V HA 0.539 4.659 4.120 -0.000 0.000 0.312 53 V C -1.745 174.491 176.094 0.237 0.000 1.072 53 V CA -2.462 59.962 62.300 0.208 0.000 0.937 53 V CB 2.070 33.971 31.823 0.131 0.000 1.013 53 V HN 0.400 nan 8.190 nan 0.000 0.430 54 P HA 0.063 nan 4.420 nan 0.000 0.214 54 P C 0.679 178.120 177.300 0.234 0.000 1.163 54 P CA 1.847 65.058 63.100 0.185 0.000 0.883 54 P CB 0.246 32.027 31.700 0.135 0.000 0.788 55 G N -2.140 106.779 108.800 0.199 0.000 2.533 55 G HA2 0.477 4.437 3.960 -0.000 0.000 0.304 55 G HA3 0.477 4.437 3.960 -0.000 0.000 0.304 55 G C 0.877 175.855 174.900 0.129 0.000 1.263 55 G CA 0.059 45.268 45.100 0.182 0.000 0.964 55 G HN 0.116 nan 8.290 nan 0.000 0.479 56 A N 0.156 123.015 122.820 0.065 0.000 1.986 56 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 56 A C 1.896 179.511 177.584 0.051 0.000 1.171 56 A CA 2.031 54.079 52.037 0.020 0.000 0.640 56 A CB -0.799 18.174 19.000 -0.045 0.000 0.811 56 A HN 0.832 nan 8.150 nan 0.000 0.451 57 Y N 0.702 120.988 120.300 -0.024 0.000 2.151 57 Y HA -0.273 4.277 4.550 -0.000 0.000 0.284 57 Y C 2.306 178.210 175.900 0.006 0.000 1.166 57 Y CA 2.372 60.466 58.100 -0.009 0.000 1.163 57 Y CB -0.157 38.303 38.460 0.000 0.000 0.974 57 Y HN 0.384 nan 8.280 nan 0.000 0.511 58 E N 0.262 120.589 120.200 0.213 0.000 2.118 58 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 58 E C 2.242 178.873 176.600 0.052 0.000 0.992 58 E CA 1.350 57.833 56.400 0.139 0.000 0.804 58 E CB -0.632 29.148 29.700 0.134 0.000 0.741 58 E HN 0.516 nan 8.360 nan 0.000 0.458 59 L N 0.085 121.318 121.223 0.017 0.000 2.030 59 L HA -0.321 4.019 4.340 -0.000 0.000 0.222 59 L C 2.327 179.183 176.870 -0.024 0.000 1.082 59 L CA 1.706 56.534 54.840 -0.020 0.000 0.785 59 L CB -1.492 40.535 42.059 -0.054 0.000 0.895 59 L HN 0.328 nan 8.230 nan 0.000 0.439 60 G N 0.539 109.311 108.800 -0.046 0.000 2.812 60 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.218 60 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.218 60 G C 1.563 176.454 174.900 -0.015 0.000 1.287 60 G CA 2.432 47.504 45.100 -0.047 0.000 0.796 60 G HN 0.379 nan 8.290 nan 0.000 0.649 61 V N -1.269 118.645 119.914 0.000 0.000 2.332 61 V HA -0.175 3.945 4.120 -0.000 0.000 0.248 61 V C 2.710 178.818 176.094 0.022 0.000 1.055 61 V CA 2.973 65.285 62.300 0.019 0.000 1.038 61 V CB -1.604 30.242 31.823 0.038 0.000 0.651 61 V HN 0.374 nan 8.190 nan 0.000 0.450 62 T N 1.201 115.768 114.554 0.022 0.000 2.665 62 T HA -0.157 4.193 4.350 -0.000 0.000 0.268 62 T C 2.205 176.906 174.700 0.003 0.000 1.035 62 T CA 2.406 64.516 62.100 0.017 0.000 1.151 62 T CB -0.751 68.126 68.868 0.014 0.000 0.862 62 T HN 0.824 nan 8.240 nan 0.000 0.438 63 A N 1.374 124.189 122.820 -0.008 0.000 1.858 63 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 63 A C 2.276 179.867 177.584 0.013 0.000 1.190 63 A CA 2.321 54.350 52.037 -0.012 0.000 0.617 63 A CB -1.106 17.886 19.000 -0.013 0.000 0.827 63 A HN 0.527 nan 8.150 nan 0.000 0.443 64 Q N -0.042 119.768 119.800 0.017 0.000 2.084 64 Q HA -0.276 4.064 4.340 -0.000 0.000 0.215 64 Q C 1.967 177.990 176.000 0.038 0.000 1.020 64 Q CA 3.311 59.130 55.803 0.027 0.000 0.887 64 Q CB -0.707 28.044 28.738 0.022 0.000 0.975 64 Q HN 0.621 nan 8.270 nan 0.000 0.413 65 A N 0.308 123.151 122.820 0.038 0.000 1.829 65 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 65 A C 2.184 179.813 177.584 0.075 0.000 1.207 65 A CA 1.836 53.903 52.037 0.050 0.000 0.622 65 A CB -1.229 17.800 19.000 0.048 0.000 0.846 65 A HN 0.518 nan 8.150 nan 0.000 0.447 66 L N -0.598 120.673 121.223 0.079 0.000 2.064 66 L HA -0.282 4.058 4.340 -0.000 0.000 0.216 66 L C 2.755 179.745 176.870 0.200 0.000 1.077 66 L CA 1.496 56.424 54.840 0.146 0.000 0.766 66 L CB -1.217 40.833 42.059 -0.016 0.000 0.890 66 L HN 0.590 nan 8.230 nan 0.000 0.435 67 G N -0.130 108.739 108.800 0.115 0.000 2.433 67 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.216 67 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.216 67 G C 1.656 176.613 174.900 0.095 0.000 1.186 67 G CA 0.481 45.649 45.100 0.113 0.000 0.779 67 G HN 0.305 nan 8.290 nan 0.000 0.543 68 K N 0.957 121.399 120.400 0.071 0.000 2.360 68 K HA -0.058 4.262 4.320 -0.000 0.000 0.201 68 K C 2.734 179.357 176.600 0.039 0.000 1.046 68 K CA 1.096 57.413 56.287 0.050 0.000 0.945 68 K CB -0.050 32.474 32.500 0.041 0.000 0.750 68 K HN 0.456 nan 8.250 nan 0.000 0.464 69 S N -0.071 115.663 115.700 0.057 0.000 2.547 69 S HA -0.047 4.423 4.470 -0.000 0.000 0.235 69 S C 1.596 176.173 174.600 -0.037 0.000 0.980 69 S CA 0.780 58.993 58.200 0.022 0.000 0.941 69 S CB -0.432 62.802 63.200 0.056 0.000 0.763 69 S HN 0.445 nan 8.310 nan 0.000 0.532 70 G N 1.689 110.476 108.800 -0.022 0.000 2.200 70 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.268 70 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.268 70 G C 0.869 175.651 174.900 -0.196 0.000 0.986 70 G CA 1.053 46.109 45.100 -0.073 0.000 0.677 70 G HN 0.636 nan 8.290 nan 0.000 0.532 71 K N -1.301 118.916 120.400 -0.305 0.000 2.167 71 K HA 0.126 4.446 4.320 -0.000 0.000 0.203 71 K C 0.622 176.742 176.600 -0.800 0.000 1.052 71 K CA 0.898 56.820 56.287 -0.608 0.000 0.956 71 K CB 0.122 32.117 32.500 -0.842 0.000 0.735 71 K HN 0.551 nan 8.250 nan 0.000 0.451 72 Y N -0.828 119.362 120.300 -0.184 0.000 2.496 72 Y HA 0.209 4.759 4.550 -0.000 0.000 0.331 72 Y C 1.106 176.843 175.900 -0.271 0.000 1.140 72 Y CA -0.876 57.096 58.100 -0.214 0.000 1.166 72 Y CB 0.889 39.311 38.460 -0.063 0.000 1.249 72 Y HN -0.067 nan 8.280 nan 0.000 0.479 73 H N 0.194 119.301 119.070 0.062 0.000 2.547 73 H HA 0.597 5.153 4.556 -0.000 0.000 0.272 73 H C -0.169 175.222 175.328 0.105 0.000 0.971 73 H CA 0.615 56.708 56.048 0.075 0.000 1.245 73 H CB 0.603 30.404 29.762 0.065 0.000 1.440 73 H HN 0.606 nan 8.280 nan 0.000 0.540 74 A N 1.297 124.294 122.820 0.295 0.000 2.577 74 A HA 0.510 4.830 4.320 -0.000 0.000 0.297 74 A C -1.474 176.292 177.584 0.304 0.000 1.060 74 A CA -0.834 51.380 52.037 0.295 0.000 0.697 74 A CB 1.244 20.470 19.000 0.376 0.000 1.281 74 A HN 0.188 nan 8.150 nan 0.000 0.402 75 I N 0.230 120.882 120.570 0.137 0.000 2.509 75 I HA 0.803 4.973 4.170 -0.000 0.000 0.293 75 I C -0.757 175.372 176.117 0.020 0.000 1.020 75 I CA -1.147 60.175 61.300 0.037 0.000 1.088 75 I CB 0.875 38.844 38.000 -0.050 0.000 1.267 75 I HN 0.502 nan 8.210 nan 0.000 0.430 76 V N 6.014 125.929 119.914 0.000 0.000 2.417 76 V HA 0.553 4.673 4.120 -0.000 0.000 0.291 76 V C -0.317 175.724 176.094 -0.088 0.000 1.024 76 V CA -0.143 62.134 62.300 -0.038 0.000 0.861 76 V CB 1.307 33.113 31.823 -0.028 0.000 0.985 76 V HN 0.995 nan 8.190 nan 0.000 0.436 77 C N 7.612 126.844 119.300 -0.113 0.000 2.303 77 C HA 0.765 5.225 4.460 -0.000 0.000 0.326 77 C C -0.375 174.489 174.990 -0.210 0.000 1.285 77 C CA -1.059 57.867 59.018 -0.152 0.000 1.675 77 C CB 0.140 27.796 27.740 -0.139 0.000 2.289 77 C HN 0.696 nan 8.230 nan 0.000 0.512 78 L N 2.883 123.988 121.223 -0.197 0.000 2.342 78 L HA 0.992 5.332 4.340 -0.000 0.000 0.271 78 L C 0.553 177.324 176.870 -0.164 0.000 1.008 78 L CA 0.484 55.206 54.840 -0.197 0.000 0.818 78 L CB 1.670 43.626 42.059 -0.172 0.000 1.296 78 L HN 1.066 nan 8.230 nan 0.000 0.427 79 G N 0.765 109.473 108.800 -0.154 0.000 2.451 79 G HA2 0.746 4.706 3.960 -0.000 0.000 0.292 79 G HA3 0.746 4.706 3.960 -0.000 0.000 0.292 79 G C -2.292 172.571 174.900 -0.061 0.000 1.427 79 G CA 0.015 45.069 45.100 -0.078 0.000 0.792 79 G HN 0.776 nan 8.290 nan 0.000 0.498 80 A N -0.822 122.009 122.820 0.018 0.000 2.456 80 A HA 0.762 5.082 4.320 -0.000 0.000 0.288 80 A C -1.258 176.372 177.584 0.077 0.000 1.042 80 A CA -0.214 51.853 52.037 0.050 0.000 0.738 80 A CB 1.815 20.875 19.000 0.099 0.000 1.266 80 A HN 2.151 nan 8.150 nan 0.000 0.407 81 V N 5.060 125.010 119.914 0.060 0.000 2.357 81 V HA 0.616 4.736 4.120 -0.000 0.000 0.281 81 V C -0.301 175.940 176.094 0.244 0.000 1.015 81 V CA -0.385 61.954 62.300 0.065 0.000 0.827 81 V CB 1.152 32.940 31.823 -0.059 0.000 1.018 81 V HN 1.436 nan 8.190 nan 0.000 0.432 82 V N 3.801 123.860 119.914 0.242 0.000 2.583 82 V HA 0.500 4.620 4.120 -0.000 0.000 0.287 82 V C 0.538 176.751 176.094 0.198 0.000 1.051 82 V CA -0.703 61.731 62.300 0.223 0.000 1.010 82 V CB 1.079 32.989 31.823 0.144 0.000 0.988 82 V HN 0.971 nan 8.190 nan 0.000 0.478 83 K N 3.858 124.205 120.400 -0.088 0.000 2.021 83 K HA 0.246 4.566 4.320 -0.000 0.000 0.238 83 K C 1.300 177.783 176.600 -0.195 0.000 1.149 83 K CA 0.631 56.571 56.287 -0.578 0.000 1.105 83 K CB -0.248 31.620 32.500 -1.054 0.000 1.246 83 K HN 1.022 nan 8.250 nan 0.000 0.307 84 G N 3.223 112.006 108.800 -0.029 0.000 2.454 84 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.214 84 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.214 84 G C 0.512 175.401 174.900 -0.018 0.000 1.217 84 G CA 0.929 46.032 45.100 0.005 0.000 0.799 84 G HN 0.631 nan 8.290 nan 0.000 0.538 85 D N -1.353 119.049 120.400 0.003 0.000 2.874 85 D HA 0.079 4.719 4.640 -0.000 0.000 0.165 85 D C 1.159 177.473 176.300 0.024 0.000 1.410 85 D CA 0.688 54.692 54.000 0.005 0.000 1.561 85 D CB -0.475 40.337 40.800 0.020 0.000 1.417 85 D HN 0.346 nan 8.370 nan 0.000 0.196 86 T N -0.082 114.514 114.554 0.071 0.000 2.698 86 T HA 0.084 4.434 4.350 -0.000 0.000 0.295 86 T C 1.466 176.257 174.700 0.152 0.000 1.007 86 T CA 0.343 62.504 62.100 0.102 0.000 0.980 86 T CB 0.988 69.931 68.868 0.125 0.000 1.036 86 T HN 0.146 nan 8.240 nan 0.000 0.526 87 S N -0.786 114.993 115.700 0.133 0.000 2.500 87 S HA -0.218 4.252 4.470 -0.000 0.000 0.239 87 S C 1.808 176.506 174.600 0.163 0.000 0.989 87 S CA 0.912 59.197 58.200 0.143 0.000 0.951 87 S CB -1.101 62.147 63.200 0.081 0.000 0.759 87 S HN 0.814 nan 8.310 nan 0.000 0.523 88 H N 0.584 119.713 119.070 0.098 0.000 2.362 88 H HA -0.221 4.335 4.556 -0.000 0.000 0.294 88 H C 1.725 177.112 175.328 0.098 0.000 1.113 88 H CA 2.216 58.310 56.048 0.077 0.000 1.253 88 H CB -0.749 29.051 29.762 0.062 0.000 1.363 88 H HN 0.705 nan 8.280 nan 0.000 0.494 89 Y N 2.124 122.515 120.300 0.151 0.000 2.014 89 Y HA -0.314 4.236 4.550 -0.000 0.000 0.272 89 Y C 2.359 178.291 175.900 0.054 0.000 1.164 89 Y CA 2.343 60.494 58.100 0.084 0.000 1.114 89 Y CB -0.666 37.830 38.460 0.060 0.000 0.961 89 Y HN 0.215 nan 8.280 nan 0.000 0.489 90 D N 0.523 120.975 120.400 0.086 0.000 2.137 90 D HA -0.331 4.309 4.640 -0.000 0.000 0.189 90 D C 2.335 178.580 176.300 -0.092 0.000 0.998 90 D CA 1.867 55.833 54.000 -0.057 0.000 0.839 90 D CB -0.984 39.853 40.800 0.061 0.000 0.962 90 D HN 0.530 nan 8.370 nan 0.000 0.446 91 A N 1.216 124.004 122.820 -0.053 0.000 1.882 91 A HA -0.275 4.045 4.320 -0.000 0.000 0.220 91 A C 2.688 180.257 177.584 -0.024 0.000 1.253 91 A CA 2.874 54.871 52.037 -0.067 0.000 0.664 91 A CB -1.192 17.697 19.000 -0.185 0.000 0.838 91 A HN 0.175 nan 8.150 nan 0.000 0.460 92 V N -0.531 119.377 119.914 -0.010 0.000 2.220 92 V HA -0.295 3.825 4.120 -0.000 0.000 0.246 92 V C 2.559 178.620 176.094 -0.056 0.000 1.049 92 V CA 2.163 64.493 62.300 0.050 0.000 1.003 92 V CB -1.184 30.659 31.823 0.034 0.000 0.634 92 V HN 0.409 nan 8.190 nan 0.000 0.444 93 V N 0.940 120.749 119.914 -0.174 0.000 2.277 93 V HA -0.361 3.759 4.120 -0.000 0.000 0.253 93 V C 2.343 178.375 176.094 -0.103 0.000 1.067 93 V CA 2.529 64.710 62.300 -0.199 0.000 1.047 93 V CB -0.997 30.562 31.823 -0.441 0.000 0.649 93 V HN 0.608 nan 8.190 nan 0.000 0.447 94 N N 0.138 118.771 118.700 -0.111 0.000 2.039 94 N HA -0.128 4.612 4.740 -0.000 0.000 0.193 94 N C 2.099 177.551 175.510 -0.096 0.000 1.044 94 N CA 1.870 54.866 53.050 -0.091 0.000 0.847 94 N CB -0.655 37.788 38.487 -0.075 0.000 1.030 94 N HN 0.444 nan 8.380 nan 0.000 0.422 95 S N 1.401 117.027 115.700 -0.124 0.000 2.365 95 S HA -0.173 4.297 4.470 -0.000 0.000 0.225 95 S C 2.145 176.599 174.600 -0.242 0.000 1.039 95 S CA 1.415 59.458 58.200 -0.262 0.000 1.033 95 S CB -0.519 62.381 63.200 -0.501 0.000 0.887 95 S HN 0.536 nan 8.310 nan 0.000 0.447 96 A N 1.304 124.037 122.820 -0.145 0.000 1.849 96 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 96 A C 2.330 179.980 177.584 0.111 0.000 1.202 96 A CA 2.339 54.351 52.037 -0.042 0.000 0.629 96 A CB -1.548 17.453 19.000 0.002 0.000 0.834 96 A HN 0.490 nan 8.150 nan 0.000 0.447 97 S N -0.748 115.083 115.700 0.219 0.000 2.369 97 S HA -0.241 4.229 4.470 -0.000 0.000 0.225 97 S C 2.375 176.971 174.600 -0.007 0.000 1.043 97 S CA 2.486 60.775 58.200 0.149 0.000 1.074 97 S CB -0.752 62.334 63.200 -0.190 0.000 0.962 97 S HN 0.759 nan 8.310 nan 0.000 0.433 98 S N 0.337 115.999 115.700 -0.065 0.000 2.372 98 S HA -0.097 4.373 4.470 -0.000 0.000 0.227 98 S C 2.018 176.585 174.600 -0.055 0.000 1.044 98 S CA 2.085 60.241 58.200 -0.074 0.000 1.050 98 S CB -1.460 61.687 63.200 -0.088 0.000 0.901 98 S HN 0.761 nan 8.310 nan 0.000 0.447 99 G N 0.972 109.728 108.800 -0.073 0.000 2.545 99 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 99 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 99 G C 1.535 176.427 174.900 -0.013 0.000 1.218 99 G CA 1.336 46.394 45.100 -0.069 0.000 0.787 99 G HN 0.499 nan 8.290 nan 0.000 0.571 100 V N 0.669 120.604 119.914 0.036 0.000 2.380 100 V HA -0.185 3.935 4.120 -0.000 0.000 0.251 100 V C 2.713 178.838 176.094 0.053 0.000 1.063 100 V CA 1.776 64.120 62.300 0.074 0.000 1.055 100 V CB -0.574 31.371 31.823 0.204 0.000 0.657 100 V HN 0.334 nan 8.190 nan 0.000 0.455 101 L N 0.206 121.445 121.223 0.027 0.000 1.948 101 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 101 L C 2.640 179.513 176.870 0.004 0.000 1.074 101 L CA 2.421 57.259 54.840 -0.003 0.000 0.753 101 L CB -1.022 41.011 42.059 -0.043 0.000 0.888 101 L HN 0.300 nan 8.230 nan 0.000 0.432 102 S N -0.019 115.677 115.700 -0.007 0.000 2.381 102 S HA -0.342 4.128 4.470 -0.000 0.000 0.230 102 S C 2.040 176.648 174.600 0.013 0.000 1.052 102 S CA 1.585 59.785 58.200 -0.002 0.000 1.068 102 S CB -0.986 62.206 63.200 -0.013 0.000 0.918 102 S HN 0.703 nan 8.310 nan 0.000 0.448 103 A N 1.638 124.466 122.820 0.014 0.000 1.849 103 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 103 A C 2.441 180.048 177.584 0.038 0.000 1.202 103 A CA 2.118 54.169 52.037 0.024 0.000 0.629 103 A CB -1.742 17.270 19.000 0.020 0.000 0.834 103 A HN 0.554 nan 8.150 nan 0.000 0.447 104 G N -0.321 108.504 108.800 0.041 0.000 2.513 104 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.219 104 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.219 104 G C 1.431 176.374 174.900 0.072 0.000 1.160 104 G CA 1.306 46.439 45.100 0.056 0.000 0.767 104 G HN 0.338 nan 8.290 nan 0.000 0.571 105 L N 1.007 122.263 121.223 0.055 0.000 1.976 105 L HA -0.070 4.270 4.340 -0.000 0.000 0.209 105 L C 2.695 179.599 176.870 0.056 0.000 1.071 105 L CA 1.711 56.585 54.840 0.057 0.000 0.746 105 L CB -1.527 40.553 42.059 0.034 0.000 0.890 105 L HN 0.213 nan 8.230 nan 0.000 0.432 106 N N 0.205 118.931 118.700 0.043 0.000 2.120 106 N HA -0.153 4.587 4.740 -0.000 0.000 0.188 106 N C 1.990 177.530 175.510 0.050 0.000 1.024 106 N CA 1.683 54.757 53.050 0.039 0.000 0.852 106 N CB -0.412 38.092 38.487 0.029 0.000 1.003 106 N HN 0.431 nan 8.380 nan 0.000 0.424 107 S N -0.957 114.779 115.700 0.060 0.000 2.461 107 S HA 0.139 4.609 4.470 -0.000 0.000 0.228 107 S C 1.605 176.263 174.600 0.096 0.000 1.005 107 S CA 0.764 59.007 58.200 0.070 0.000 0.942 107 S CB -0.291 62.953 63.200 0.073 0.000 0.776 107 S HN 0.467 nan 8.310 nan 0.000 0.514 108 G N 0.372 109.241 108.800 0.116 0.000 2.155 108 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.257 108 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.257 108 G C -0.004 175.050 174.900 0.257 0.000 0.983 108 G CA 0.296 45.499 45.100 0.171 0.000 0.676 108 G HN 0.854 nan 8.290 nan 0.000 0.528 109 V N 0.457 120.481 119.914 0.183 0.000 2.495 109 V HA 0.489 4.609 4.120 -0.000 0.000 0.298 109 V C -1.980 174.164 176.094 0.083 0.000 1.031 109 V CA -2.097 60.301 62.300 0.163 0.000 0.871 109 V CB 2.101 34.001 31.823 0.129 0.000 0.988 109 V HN 0.031 nan 8.190 nan 0.000 0.432 110 P HA 0.119 nan 4.420 nan 0.000 0.262 110 P C -0.784 176.510 177.300 -0.009 0.000 1.199 110 P CA 0.106 63.151 63.100 -0.091 0.000 0.763 110 P CB 0.079 31.615 31.700 -0.273 0.000 0.790 111 C N 4.715 124.017 119.300 0.005 0.000 2.301 111 C HA 0.310 4.770 4.460 -0.000 0.000 0.323 111 C C 0.271 175.273 174.990 0.019 0.000 1.265 111 C CA -0.716 58.312 59.018 0.017 0.000 1.503 111 C CB 0.573 28.329 27.740 0.027 0.000 2.195 111 C HN 0.318 nan 8.230 nan 0.000 0.477 112 V N 3.610 123.525 119.914 0.002 0.000 2.488 112 V HA 0.105 4.225 4.120 -0.000 0.000 0.277 112 V C 0.073 176.180 176.094 0.023 0.000 1.046 112 V CA -0.058 62.243 62.300 0.002 0.000 0.986 112 V CB 0.501 32.295 31.823 -0.048 0.000 0.989 112 V HN 0.774 nan 8.190 nan 0.000 0.475 113 F N 4.818 124.727 119.950 -0.068 0.000 2.619 113 F HA 0.527 5.054 4.527 -0.000 0.000 0.350 113 F C 1.093 176.853 175.800 -0.067 0.000 1.259 113 F CA -0.511 57.450 58.000 -0.065 0.000 1.204 113 F CB 0.096 39.059 39.000 -0.061 0.000 1.556 113 F HN 0.520 nan 8.300 nan 0.000 0.650 114 G N 5.340 113.953 108.800 -0.312 0.000 4.198 114 G HA2 0.408 4.368 3.960 -0.000 0.000 0.282 114 G HA3 0.408 4.368 3.960 -0.000 0.000 0.282 114 G C -1.187 173.491 174.900 -0.370 0.000 1.262 114 G CA -0.200 44.748 45.100 -0.253 0.000 1.473 114 G HN 0.504 nan 8.290 nan 0.000 0.624 115 V N 1.402 120.932 119.914 -0.640 0.000 2.540 115 V HA 0.626 4.746 4.120 -0.000 0.000 0.302 115 V C -0.332 175.623 176.094 -0.232 0.000 1.035 115 V CA -1.107 60.888 62.300 -0.509 0.000 0.873 115 V CB 1.506 32.901 31.823 -0.712 0.000 0.992 115 V HN 0.233 nan 8.190 nan 0.000 0.428 116 L N 5.869 127.040 121.223 -0.087 0.000 2.380 116 L HA 0.489 4.829 4.340 -0.000 0.000 0.273 116 L C 0.776 177.687 176.870 0.068 0.000 1.138 116 L CA 0.230 55.082 54.840 0.020 0.000 0.832 116 L CB 1.522 43.604 42.059 0.038 0.000 1.124 116 L HN 0.925 nan 8.230 nan 0.000 0.454 117 T N -1.921 112.708 114.554 0.126 0.000 3.697 117 T HA 0.281 4.631 4.350 -0.000 0.000 0.260 117 T C -0.020 174.831 174.700 0.251 0.000 0.998 117 T CA -0.609 61.600 62.100 0.181 0.000 1.128 117 T CB -0.336 68.616 68.868 0.140 0.000 1.082 117 T HN 0.431 nan 8.240 nan 0.000 0.541 118 C N 1.383 120.796 119.300 0.188 0.000 2.470 118 C HA 0.404 4.864 4.460 -0.000 0.000 0.350 118 C C 1.726 176.787 174.990 0.117 0.000 1.341 118 C CA -0.413 58.686 59.018 0.136 0.000 2.440 118 C CB 0.900 28.692 27.740 0.087 0.000 2.295 118 C HN 0.634 nan 8.230 nan 0.000 0.645 119 D N 0.856 121.271 120.400 0.024 0.000 2.121 119 D HA -0.017 4.623 4.640 -0.000 0.000 0.209 119 D C 0.314 176.590 176.300 -0.040 0.000 0.981 119 D CA 1.237 55.191 54.000 -0.077 0.000 0.875 119 D CB -0.444 40.303 40.800 -0.089 0.000 1.016 119 D HN 0.772 nan 8.370 nan 0.000 0.452 120 N N -0.058 118.632 118.700 -0.016 0.000 2.515 120 N HA 0.086 4.826 4.740 -0.000 0.000 0.279 120 N C 0.713 176.235 175.510 0.020 0.000 1.164 120 N CA -0.418 52.629 53.050 -0.005 0.000 0.982 120 N CB 1.217 39.697 38.487 -0.012 0.000 1.170 120 N HN -0.176 nan 8.380 nan 0.000 0.474 121 M N 0.495 120.105 119.600 0.018 0.000 2.089 121 M HA -0.247 4.233 4.480 -0.000 0.000 0.257 121 M C 1.415 177.734 176.300 0.031 0.000 1.071 121 M CA 1.768 57.085 55.300 0.027 0.000 1.096 121 M CB -0.987 31.606 32.600 -0.011 0.000 1.330 121 M HN 0.849 nan 8.290 nan 0.000 0.403 122 D N -0.853 119.555 120.400 0.013 0.000 2.116 122 D HA -0.251 4.389 4.640 -0.000 0.000 0.193 122 D C 1.776 178.096 176.300 0.033 0.000 0.998 122 D CA 2.027 56.039 54.000 0.020 0.000 0.836 122 D CB -0.140 40.664 40.800 0.007 0.000 0.951 122 D HN 0.655 nan 8.370 nan 0.000 0.449 123 Q N 0.343 120.161 119.800 0.030 0.000 2.112 123 Q HA -0.175 4.165 4.340 -0.000 0.000 0.206 123 Q C 2.375 178.402 176.000 0.046 0.000 0.987 123 Q CA 1.711 57.535 55.803 0.034 0.000 0.858 123 Q CB -0.229 28.529 28.738 0.033 0.000 0.905 123 Q HN 0.325 nan 8.270 nan 0.000 0.420 124 A N 1.415 124.270 122.820 0.058 0.000 1.851 124 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 124 A C 2.043 179.672 177.584 0.074 0.000 1.195 124 A CA 1.558 53.637 52.037 0.071 0.000 0.622 124 A CB -0.762 18.293 19.000 0.092 0.000 0.831 124 A HN 0.314 nan 8.150 nan 0.000 0.444 125 I N 0.976 121.599 120.570 0.090 0.000 2.229 125 I HA -0.305 3.865 4.170 -0.000 0.000 0.250 125 I C 1.932 178.090 176.117 0.068 0.000 1.096 125 I CA 1.630 62.993 61.300 0.106 0.000 1.358 125 I CB -1.785 36.282 38.000 0.112 0.000 1.047 125 I HN 0.402 nan 8.210 nan 0.000 0.422 126 N N 0.644 119.374 118.700 0.050 0.000 2.270 126 N HA -0.118 4.622 4.740 -0.000 0.000 0.181 126 N C 1.799 177.323 175.510 0.024 0.000 1.016 126 N CA 0.733 53.803 53.050 0.033 0.000 0.870 126 N CB -0.046 38.457 38.487 0.027 0.000 0.979 126 N HN 0.349 nan 8.380 nan 0.000 0.431 127 R N 0.899 121.415 120.500 0.027 0.000 2.236 127 R HA 0.124 4.464 4.340 -0.000 0.000 0.208 127 R C 0.673 176.975 176.300 0.005 0.000 1.036 127 R CA 0.039 56.148 56.100 0.014 0.000 1.001 127 R CB -0.325 29.986 30.300 0.020 0.000 0.896 127 R HN 0.051 nan 8.270 nan 0.000 0.464 128 A N 0.402 123.232 122.820 0.017 0.000 3.258 128 A HA 0.479 4.799 4.320 -0.000 0.000 0.275 128 A C 0.729 178.312 177.584 -0.002 0.000 1.452 128 A CA 0.265 52.306 52.037 0.005 0.000 1.120 128 A CB -0.522 18.492 19.000 0.024 0.000 1.107 128 A HN 0.338 nan 8.150 nan 0.000 0.651 129 G N -1.094 107.701 108.800 -0.008 0.000 2.130 129 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.216 129 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.216 129 G C 0.629 175.531 174.900 0.003 0.000 0.999 129 G CA 0.193 45.287 45.100 -0.009 0.000 0.686 129 G HN 1.371 nan 8.290 nan 0.000 0.515 130 G N -0.216 108.590 108.800 0.010 0.000 2.736 130 G HA2 0.613 4.573 3.960 -0.000 0.000 0.229 130 G HA3 0.613 4.573 3.960 -0.000 0.000 0.229 130 G C 1.001 175.906 174.900 0.009 0.000 1.380 130 G CA 0.147 45.257 45.100 0.016 0.000 1.040 130 G HN 0.785 nan 8.290 nan 0.000 0.568 131 K N -1.043 119.363 120.400 0.011 0.000 2.555 131 K HA 0.287 4.607 4.320 -0.000 0.000 0.193 131 K C 1.326 177.929 176.600 0.004 0.000 1.032 131 K CA 1.086 57.377 56.287 0.006 0.000 1.004 131 K CB 0.206 32.711 32.500 0.007 0.000 0.804 131 K HN 0.262 nan 8.250 nan 0.000 0.496 132 A N 1.152 123.975 122.820 0.005 0.000 2.387 132 A HA 0.475 4.795 4.320 -0.000 0.000 0.234 132 A C 0.919 178.500 177.584 -0.004 0.000 1.253 132 A CA 0.157 52.196 52.037 0.003 0.000 0.894 132 A CB -0.208 18.797 19.000 0.009 0.000 0.963 132 A HN 0.548 nan 8.150 nan 0.000 0.508 133 G N 0.080 108.875 108.800 -0.007 0.000 2.527 133 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.227 133 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.227 133 G C -0.500 174.387 174.900 -0.022 0.000 1.291 133 G CA -0.052 45.038 45.100 -0.017 0.000 0.904 133 G HN 0.934 nan 8.290 nan 0.000 0.577 134 N N 0.155 118.832 118.700 -0.038 0.000 2.577 134 N HA 0.267 5.007 4.740 -0.000 0.000 0.275 134 N C 0.869 176.337 175.510 -0.069 0.000 1.091 134 N CA -0.169 52.852 53.050 -0.049 0.000 0.843 134 N CB 1.583 40.036 38.487 -0.057 0.000 1.295 134 N HN 0.736 nan 8.380 nan 0.000 0.530 135 K N 2.167 122.531 120.400 -0.059 0.000 2.044 135 K HA -0.119 4.201 4.320 -0.000 0.000 0.210 135 K C 1.648 178.181 176.600 -0.112 0.000 1.049 135 K CA 1.932 58.175 56.287 -0.073 0.000 0.927 135 K CB -0.256 32.212 32.500 -0.053 0.000 0.713 135 K HN 0.649 nan 8.250 nan 0.000 0.443 136 G N 0.621 109.353 108.800 -0.114 0.000 2.586 136 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.218 136 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.218 136 G C 1.549 176.324 174.900 -0.208 0.000 1.216 136 G CA 1.502 46.512 45.100 -0.150 0.000 0.786 136 G HN 0.479 nan 8.290 nan 0.000 0.583 137 A N 0.845 123.549 122.820 -0.193 0.000 1.873 137 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 137 A C 2.190 179.602 177.584 -0.286 0.000 1.193 137 A CA 2.262 54.150 52.037 -0.248 0.000 0.629 137 A CB -0.658 18.238 19.000 -0.173 0.000 0.826 137 A HN 0.519 nan 8.150 nan 0.000 0.447 138 E N -0.045 120.031 120.200 -0.207 0.000 2.070 138 E HA -0.177 4.173 4.350 -0.000 0.000 0.197 138 E C 2.344 178.803 176.600 -0.234 0.000 1.004 138 E CA 1.590 57.871 56.400 -0.198 0.000 0.805 138 E CB -0.255 29.367 29.700 -0.130 0.000 0.744 138 E HN 0.612 nan 8.360 nan 0.000 0.451 139 S N 0.767 116.336 115.700 -0.220 0.000 2.359 139 S HA -0.235 4.235 4.470 -0.000 0.000 0.224 139 S C 2.141 176.551 174.600 -0.317 0.000 1.035 139 S CA 1.061 59.131 58.200 -0.216 0.000 1.018 139 S CB -0.384 62.706 63.200 -0.183 0.000 0.876 139 S HN 0.435 nan 8.310 nan 0.000 0.448 140 A N 2.361 124.893 122.820 -0.480 0.000 1.851 140 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 140 A C 2.115 179.262 177.584 -0.729 0.000 1.195 140 A CA 1.460 52.976 52.037 -0.868 0.000 0.622 140 A CB -1.027 17.159 19.000 -1.356 0.000 0.831 140 A HN 0.412 nan 8.150 nan 0.000 0.444 141 L N 0.008 120.859 121.223 -0.621 0.000 2.021 141 L HA -0.196 4.144 4.340 -0.000 0.000 0.215 141 L C 2.443 179.086 176.870 -0.379 0.000 1.074 141 L CA 2.929 57.438 54.840 -0.552 0.000 0.760 141 L CB -1.729 40.036 42.059 -0.490 0.000 0.889 141 L HN 0.452 nan 8.230 nan 0.000 0.433 142 T N 0.375 114.749 114.554 -0.300 0.000 2.746 142 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 142 T C 1.953 176.534 174.700 -0.198 0.000 1.039 142 T CA 1.475 63.447 62.100 -0.213 0.000 1.142 142 T CB -0.305 68.464 68.868 -0.165 0.000 0.866 142 T HN 0.569 nan 8.240 nan 0.000 0.444 143 A N 1.367 124.056 122.820 -0.218 0.000 1.873 143 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 143 A C 2.239 179.761 177.584 -0.103 0.000 1.193 143 A CA 1.670 53.623 52.037 -0.140 0.000 0.629 143 A CB -0.960 17.940 19.000 -0.168 0.000 0.826 143 A HN 0.537 nan 8.150 nan 0.000 0.447 144 I N -0.877 119.544 120.570 -0.248 0.000 2.069 144 I HA -0.344 3.826 4.170 -0.000 0.000 0.237 144 I C 2.642 178.679 176.117 -0.132 0.000 1.053 144 I CA 2.157 63.381 61.300 -0.128 0.000 1.311 144 I CB -0.609 37.289 38.000 -0.170 0.000 1.030 144 I HN 0.582 nan 8.210 nan 0.000 0.398 145 E N 0.573 120.682 120.200 -0.151 0.000 2.086 145 E HA -0.287 4.063 4.350 -0.000 0.000 0.200 145 E C 2.341 178.861 176.600 -0.133 0.000 1.012 145 E CA 1.691 58.012 56.400 -0.131 0.000 0.812 145 E CB 0.049 29.666 29.700 -0.138 0.000 0.743 145 E HN 0.280 nan 8.360 nan 0.000 0.453 146 M N 0.324 119.830 119.600 -0.157 0.000 2.086 146 M HA -0.120 4.360 4.480 -0.000 0.000 0.261 146 M C 2.446 178.594 176.300 -0.254 0.000 1.067 146 M CA 1.602 56.762 55.300 -0.233 0.000 1.116 146 M CB -1.385 31.040 32.600 -0.293 0.000 1.348 146 M HN 0.265 nan 8.290 nan 0.000 0.407 147 A N -0.129 122.587 122.820 -0.173 0.000 1.849 147 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 147 A C 2.486 180.012 177.584 -0.096 0.000 1.202 147 A CA 2.904 54.861 52.037 -0.134 0.000 0.629 147 A CB -1.384 17.476 19.000 -0.233 0.000 0.834 147 A HN 0.516 nan 8.150 nan 0.000 0.447 148 S N -0.704 114.818 115.700 -0.297 0.000 2.372 148 S HA -0.230 4.240 4.470 -0.000 0.000 0.227 148 S C 1.978 176.708 174.600 0.217 0.000 1.044 148 S CA 1.891 60.077 58.200 -0.023 0.000 1.050 148 S CB -0.632 62.563 63.200 -0.009 0.000 0.901 148 S HN 0.623 nan 8.310 nan 0.000 0.447 149 L N 0.649 121.957 121.223 0.143 0.000 2.013 149 L HA -0.064 4.276 4.340 -0.000 0.000 0.212 149 L C 2.043 179.349 176.870 0.726 0.000 1.073 149 L CA 2.087 57.090 54.840 0.271 0.000 0.753 149 L CB -0.953 41.226 42.059 0.200 0.000 0.890 149 L HN 0.336 nan 8.230 nan 0.000 0.432 150 F N 0.030 120.195 119.950 0.358 0.000 2.202 150 F HA -0.112 4.415 4.527 -0.000 0.000 0.301 150 F C 1.322 177.239 175.800 0.195 0.000 1.082 150 F CA 0.768 58.986 58.000 0.363 0.000 1.313 150 F CB -0.703 38.454 39.000 0.263 0.000 1.024 150 F HN 0.210 nan 8.300 nan 0.000 0.495 151 E N -0.754 119.711 120.200 0.442 0.000 2.731 151 E HA 0.168 4.518 4.350 -0.000 0.000 0.220 151 E C 0.736 177.563 176.600 0.380 0.000 1.087 151 E CA 0.031 56.623 56.400 0.320 0.000 1.020 151 E CB -0.234 29.673 29.700 0.345 0.000 1.339 151 E HN 0.321 nan 8.360 nan 0.000 0.444 152 H N -0.382 118.796 119.070 0.180 0.000 1.807 152 H HA -0.106 4.450 4.556 -0.000 0.000 0.116 152 H C 0.679 176.105 175.328 0.163 0.000 0.915 152 H CA 1.154 57.327 56.048 0.208 0.000 0.423 152 H CB 0.036 29.985 29.762 0.312 0.000 0.323 152 H HN 0.419 nan 8.280 nan 0.000 0.218 153 H N 1.803 121.040 119.070 0.278 0.000 2.379 153 H HA 0.301 4.857 4.556 -0.000 0.000 0.308 153 H C 2.257 177.596 175.328 0.017 0.000 1.047 153 H CA 1.751 57.863 56.048 0.106 0.000 1.371 153 H CB -0.101 29.831 29.762 0.282 0.000 1.449 153 H HN 0.136 nan 8.280 nan 0.000 0.564 154 L N 0.123 120.650 121.223 -1.159 0.000 3.437 154 L HA -0.415 3.925 4.340 -0.000 0.000 0.069 154 L C -0.196 176.149 176.870 -0.875 0.000 4.438 154 L CA 3.119 57.416 54.840 -0.906 0.000 0.479 154 L CB -1.559 40.306 42.059 -0.323 0.000 3.549 154 L HN 0.764 nan 8.230 nan 0.000 0.729 155 K N 0.000 120.153 120.400 -0.412 0.000 2.780 155 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 155 K CA 0.000 56.214 56.287 -0.122 0.000 0.838 155 K CB 0.000 32.449 32.500 -0.085 0.000 1.064 155 K HN 0.000 nan 8.250 nan 0.000 0.543