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 1hdk_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLLPVPYTEA ASLSTGSTVT IKGRPLVCFL NEPYLQVDFH TEMKEESDIV DATA SEQUENCE FHFQVCFGRR VVMNSREYGA WKQQVESKNM PFQDGQEFEL SISVLPDKYQ DATA SEQUENCE VMVNGQSSYT FDHRIKPEAV KMVQVWRDIS LTKFNVSYL 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 0.000 174.603 174.600 0.004 0.000 1.055 2 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 2 S CB 0.000 63.203 63.200 0.005 0.000 0.593 3 L N 1.849 123.070 121.223 -0.004 0.000 2.474 3 L HA 0.532 4.872 4.340 0.000 0.000 0.259 3 L C 0.425 177.291 176.870 -0.007 0.000 1.232 3 L CA -0.528 54.313 54.840 0.002 0.000 0.821 3 L CB -0.087 41.971 42.059 -0.002 0.000 1.108 3 L HN 0.129 nan 8.230 nan 0.000 0.495 4 L N -0.223 121.003 121.223 0.005 0.000 2.883 4 L HA -0.099 4.241 4.340 0.000 0.000 0.559 4 L C -2.339 174.567 176.870 0.060 0.000 1.001 4 L CA -0.596 54.239 54.840 -0.009 0.000 1.291 4 L CB -0.970 40.965 42.059 -0.207 0.000 1.557 4 L HN 0.611 nan 8.230 nan 0.000 0.761 5 P HA 0.397 nan 4.420 nan 0.000 0.274 5 P C -0.728 176.695 177.300 0.204 0.000 1.231 5 P CA -0.361 62.829 63.100 0.149 0.000 0.790 5 P CB 1.696 33.472 31.700 0.126 0.000 0.951 6 V N 3.142 123.151 119.914 0.158 0.000 2.638 6 V HA 0.302 4.422 4.120 0.000 0.000 0.306 6 V C -2.144 174.043 176.094 0.155 0.000 1.052 6 V CA -1.637 60.778 62.300 0.192 0.000 0.885 6 V CB 1.189 33.126 31.823 0.190 0.000 0.999 6 V HN 0.559 nan 8.190 nan 0.000 0.424 7 P HA 0.147 nan 4.420 nan 0.000 0.265 7 P C -1.319 176.056 177.300 0.125 0.000 1.193 7 P CA 0.071 63.268 63.100 0.162 0.000 0.765 7 P CB 0.083 31.777 31.700 -0.010 0.000 0.823 8 Y N 2.045 122.366 120.300 0.034 0.000 2.331 8 Y HA 0.454 5.004 4.550 0.000 0.000 0.338 8 Y C -0.367 175.460 175.900 -0.122 0.000 0.992 8 Y CA -0.159 57.909 58.100 -0.054 0.000 1.121 8 Y CB 1.236 39.657 38.460 -0.064 0.000 1.184 8 Y HN 0.280 nan 8.280 nan 0.000 0.469 9 T N 6.457 120.533 114.554 -0.798 0.000 2.848 9 T HA 0.365 4.715 4.350 0.000 0.000 0.285 9 T C -1.453 172.785 174.700 -0.769 0.000 0.995 9 T CA -0.825 60.920 62.100 -0.593 0.000 0.970 9 T CB 1.352 70.006 68.868 -0.357 0.000 0.976 9 T HN 0.675 nan 8.240 nan 0.000 0.441 10 E N 1.504 121.395 120.200 -0.514 0.000 2.290 10 E HA 0.629 4.979 4.350 0.000 0.000 0.274 10 E C -0.862 175.691 176.600 -0.079 0.000 0.889 10 E CA -0.845 55.372 56.400 -0.304 0.000 0.760 10 E CB 1.533 31.099 29.700 -0.222 0.000 1.206 10 E HN 0.768 nan 8.360 nan 0.000 0.419 11 A N 2.645 125.446 122.820 -0.032 0.000 2.462 11 A HA 0.648 4.968 4.320 0.000 0.000 0.243 11 A C -0.285 177.367 177.584 0.113 0.000 1.076 11 A CA 0.605 52.653 52.037 0.019 0.000 0.773 11 A CB 0.495 19.495 19.000 0.000 0.000 1.010 11 A HN 0.680 nan 8.150 nan 0.000 0.493 12 A N 1.216 124.111 122.820 0.125 0.000 2.610 12 A HA 0.811 5.131 4.320 0.000 0.000 0.291 12 A C -0.373 177.309 177.584 0.164 0.000 1.086 12 A CA 0.099 52.269 52.037 0.221 0.000 0.677 12 A CB 0.998 20.104 19.000 0.175 0.000 1.278 12 A HN 2.262 nan 8.150 nan 0.000 0.414 13 S N 0.240 116.088 115.700 0.248 0.000 2.571 13 S HA 0.797 5.267 4.470 0.000 0.000 0.284 13 S C -1.008 173.658 174.600 0.110 0.000 1.128 13 S CA -0.576 57.722 58.200 0.164 0.000 0.970 13 S CB 0.742 64.051 63.200 0.181 0.000 1.039 13 S HN 0.817 nan 8.310 nan 0.000 0.485 14 L N 2.480 123.727 121.223 0.039 0.000 2.341 14 L HA 0.910 5.250 4.340 0.000 0.000 0.267 14 L C -0.023 176.859 176.870 0.021 0.000 1.009 14 L CA -0.702 54.141 54.840 0.005 0.000 0.819 14 L CB 2.322 44.386 42.059 0.009 0.000 1.323 14 L HN 1.014 nan 8.230 nan 0.000 0.425 15 S N -1.183 114.522 115.700 0.008 0.000 2.625 15 S HA 0.443 4.913 4.470 0.000 0.000 0.271 15 S C -0.672 173.922 174.600 -0.010 0.000 1.161 15 S CA -0.873 57.323 58.200 -0.007 0.000 0.820 15 S CB 1.468 64.672 63.200 0.008 0.000 1.137 15 S HN 0.467 nan 8.310 nan 0.000 0.470 16 T N 1.577 116.117 114.554 -0.024 0.000 2.905 16 T HA 0.449 4.799 4.350 0.000 0.000 0.299 16 T C 1.535 176.236 174.700 0.001 0.000 1.024 16 T CA 1.319 63.413 62.100 -0.011 0.000 1.151 16 T CB -0.211 68.648 68.868 -0.015 0.000 0.987 16 T HN 1.935 nan 8.240 nan 0.000 0.535 17 G N 2.909 111.715 108.800 0.009 0.000 2.232 17 G HA2 -0.253 3.707 3.960 0.000 0.000 0.226 17 G HA3 -0.253 3.707 3.960 0.000 0.000 0.226 17 G C 0.464 175.363 174.900 -0.002 0.000 0.996 17 G CA -0.039 45.064 45.100 0.005 0.000 0.626 17 G HN 0.787 nan 8.290 nan 0.000 0.509 18 S N 0.883 116.579 115.700 -0.006 0.000 2.572 18 S HA 0.569 5.039 4.470 0.000 0.000 0.279 18 S C 0.222 174.809 174.600 -0.021 0.000 1.341 18 S CA 0.878 59.051 58.200 -0.045 0.000 1.043 18 S CB 1.346 64.507 63.200 -0.064 0.000 0.887 18 S HN 0.496 nan 8.310 nan 0.000 0.516 19 T N 2.287 116.800 114.554 -0.070 0.000 2.881 19 T HA 0.461 4.811 4.350 0.000 0.000 0.290 19 T C -0.957 173.681 174.700 -0.103 0.000 1.000 19 T CA -0.462 61.613 62.100 -0.041 0.000 0.978 19 T CB 1.277 70.124 68.868 -0.036 0.000 0.997 19 T HN 0.309 nan 8.240 nan 0.000 0.443 20 V N 3.599 123.480 119.914 -0.055 0.000 2.384 20 V HA 0.538 4.658 4.120 0.000 0.000 0.287 20 V C 0.083 176.109 176.094 -0.112 0.000 1.020 20 V CA -0.599 61.615 62.300 -0.144 0.000 0.850 20 V CB 1.745 33.561 31.823 -0.011 0.000 0.987 20 V HN 0.972 nan 8.190 nan 0.000 0.436 21 T N 6.611 121.037 114.554 -0.214 0.000 2.792 21 T HA 0.716 5.066 4.350 0.000 0.000 0.280 21 T C -0.417 174.220 174.700 -0.106 0.000 0.990 21 T CA -0.159 61.879 62.100 -0.103 0.000 0.960 21 T CB 1.070 69.892 68.868 -0.077 0.000 0.939 21 T HN 0.394 nan 8.240 nan 0.000 0.439 22 I N 2.770 123.381 120.570 0.068 0.000 2.498 22 I HA 0.479 4.649 4.170 0.000 0.000 0.290 22 I C -0.189 176.048 176.117 0.201 0.000 1.032 22 I CA -0.786 60.623 61.300 0.183 0.000 1.073 22 I CB 2.172 40.382 38.000 0.350 0.000 1.251 22 I HN 0.281 nan 8.210 nan 0.000 0.426 23 K N 4.010 124.466 120.400 0.093 0.000 2.376 23 K HA 0.821 5.141 4.320 0.000 0.000 0.257 23 K C -0.566 175.914 176.600 -0.200 0.000 0.939 23 K CA -0.430 55.836 56.287 -0.036 0.000 0.809 23 K CB 2.126 34.606 32.500 -0.034 0.000 1.121 23 K HN 0.851 nan 8.250 nan 0.000 0.425 24 G N 2.006 110.420 108.800 -0.644 0.000 2.634 24 G HA2 0.482 4.442 3.960 0.000 0.000 0.309 24 G HA3 0.482 4.442 3.960 0.000 0.000 0.309 24 G C -1.851 172.452 174.900 -0.995 0.000 1.299 24 G CA -0.732 43.962 45.100 -0.678 0.000 0.798 24 G HN 0.508 nan 8.290 nan 0.000 0.490 25 R N -0.040 120.173 120.500 -0.478 0.000 2.566 25 R HA 0.536 4.876 4.340 0.000 0.000 0.271 25 R C -3.023 173.285 176.300 0.013 0.000 1.071 25 R CA -1.450 54.522 56.100 -0.213 0.000 0.915 25 R CB 2.653 32.871 30.300 -0.137 0.000 1.228 25 R HN 0.334 nan 8.270 nan 0.000 0.449 26 P HA 0.057 nan 4.420 nan 0.000 0.269 26 P C 0.231 177.535 177.300 0.006 0.000 1.209 26 P CA -0.044 63.020 63.100 -0.060 0.000 0.776 26 P CB 0.633 32.174 31.700 -0.264 0.000 0.876 27 L N 1.668 122.914 121.223 0.038 0.000 2.341 27 L HA 0.061 4.401 4.340 0.000 0.000 0.214 27 L C 1.114 178.006 176.870 0.037 0.000 1.115 27 L CA 0.641 55.505 54.840 0.039 0.000 0.820 27 L CB -0.076 42.016 42.059 0.054 0.000 0.944 27 L HN 0.282 nan 8.230 nan 0.000 0.452 28 V N -5.304 114.641 119.914 0.053 0.000 3.160 28 V HA 0.353 4.473 4.120 0.000 0.000 0.310 28 V C -0.120 176.035 176.094 0.101 0.000 1.181 28 V CA -1.902 60.434 62.300 0.061 0.000 1.047 28 V CB 1.616 33.477 31.823 0.063 0.000 1.068 28 V HN -0.023 nan 8.190 nan 0.000 0.441 29 C N 1.952 121.305 119.300 0.088 0.000 2.502 29 C HA 0.168 4.628 4.460 0.000 0.000 0.404 29 C C 1.667 176.807 174.990 0.250 0.000 1.409 29 C CA 0.250 59.336 59.018 0.113 0.000 1.648 29 C CB -1.217 26.563 27.740 0.067 0.000 2.571 29 C HN 0.778 nan 8.230 nan 0.000 0.601 30 F N 3.541 123.483 119.950 -0.012 0.000 2.269 30 F HA -0.071 4.456 4.527 0.000 0.000 0.301 30 F C 2.114 177.928 175.800 0.024 0.000 1.082 30 F CA 1.024 59.033 58.000 0.015 0.000 1.360 30 F CB -0.718 38.297 39.000 0.026 0.000 1.041 30 F HN 0.594 nan 8.300 nan 0.000 0.512 31 L N 0.078 121.424 121.223 0.205 0.000 2.127 31 L HA -0.244 4.096 4.340 0.000 0.000 0.211 31 L C 1.358 178.280 176.870 0.086 0.000 1.089 31 L CA 1.629 56.538 54.840 0.115 0.000 0.757 31 L CB -0.739 41.367 42.059 0.078 0.000 0.899 31 L HN 0.149 nan 8.230 nan 0.000 0.434 32 N N 0.407 119.164 118.700 0.095 0.000 2.383 32 N HA -0.024 4.717 4.740 0.000 0.000 0.192 32 N C -0.210 175.348 175.510 0.081 0.000 1.141 32 N CA 0.045 53.140 53.050 0.075 0.000 0.851 32 N CB 0.069 38.598 38.487 0.070 0.000 0.976 32 N HN 0.245 nan 8.380 nan 0.000 0.465 33 E N 0.000 120.242 120.200 0.069 0.000 2.240 33 E HA -0.158 4.192 4.350 0.000 0.000 0.194 33 E C -2.383 174.294 176.600 0.127 0.000 1.385 33 E CA -0.077 56.341 56.400 0.030 0.000 0.686 33 E CB -0.874 28.845 29.700 0.031 0.000 1.125 33 E HN 0.378 nan 8.360 nan 0.000 0.359 34 P HA 0.105 nan 4.420 nan 0.000 0.274 34 P C -0.632 176.856 177.300 0.312 0.000 1.246 34 P CA 0.143 63.388 63.100 0.241 0.000 0.795 34 P CB 0.533 32.343 31.700 0.183 0.000 1.006 35 Y N -0.269 120.000 120.300 -0.052 0.000 2.587 35 Y HA 0.614 5.164 4.550 0.000 0.000 0.337 35 Y C 0.150 175.900 175.900 -0.249 0.000 1.065 35 Y CA -1.053 56.874 58.100 -0.288 0.000 1.126 35 Y CB 1.496 39.740 38.460 -0.361 0.000 1.279 35 Y HN 0.160 nan 8.280 nan 0.000 0.489 36 L N 2.063 123.051 121.223 -0.392 0.000 2.438 36 L HA 0.593 4.933 4.340 0.000 0.000 0.270 36 L C -1.380 175.228 176.870 -0.438 0.000 0.972 36 L CA -0.475 54.177 54.840 -0.312 0.000 0.831 36 L CB 2.083 43.876 42.059 -0.443 0.000 1.273 36 L HN 0.729 nan 8.230 nan 0.000 0.405 37 Q N 3.357 122.934 119.800 -0.371 0.000 2.347 37 Q HA 0.795 5.135 4.340 0.000 0.000 0.271 37 Q C -2.050 173.907 176.000 -0.071 0.000 1.064 37 Q CA -0.754 54.801 55.803 -0.414 0.000 0.800 37 Q CB 2.481 30.757 28.738 -0.770 0.000 1.304 37 Q HN 0.628 nan 8.270 nan 0.000 0.438 38 V N 3.885 123.797 119.914 -0.003 0.000 2.483 38 V HA 0.446 4.566 4.120 0.000 0.000 0.297 38 V C -1.142 174.977 176.094 0.042 0.000 1.027 38 V CA -0.746 61.646 62.300 0.153 0.000 0.855 38 V CB 1.873 33.776 31.823 0.133 0.000 0.995 38 V HN 0.787 nan 8.190 nan 0.000 0.424 39 D N 4.322 124.887 120.400 0.275 0.000 2.502 39 D HA 0.457 5.097 4.640 0.000 0.000 0.249 39 D C -1.003 175.547 176.300 0.418 0.000 1.092 39 D CA -0.292 53.831 54.000 0.205 0.000 0.839 39 D CB 2.226 43.194 40.800 0.280 0.000 1.264 39 D HN 0.191 nan 8.370 nan 0.000 0.511 40 F N 2.268 122.231 119.950 0.022 0.000 2.371 40 F HA 0.220 4.747 4.527 0.000 0.000 0.363 40 F C 1.133 176.935 175.800 0.003 0.000 1.122 40 F CA -0.426 57.632 58.000 0.097 0.000 1.129 40 F CB 0.364 39.449 39.000 0.142 0.000 1.173 40 F HN 0.139 nan 8.300 nan 0.000 0.489 41 H N 0.969 120.179 119.070 0.233 0.000 2.496 41 H HA 0.191 4.747 4.556 0.000 0.000 0.342 41 H C 1.089 176.465 175.328 0.080 0.000 1.170 41 H CA 0.302 56.419 56.048 0.116 0.000 1.274 41 H CB 1.890 31.684 29.762 0.052 0.000 1.538 41 H HN 0.527 nan 8.280 nan 0.000 0.542 42 T N -1.343 113.308 114.554 0.161 0.000 3.067 42 T HA 0.074 4.424 4.350 0.000 0.000 0.257 42 T C 0.466 175.202 174.700 0.059 0.000 1.105 42 T CA 0.298 62.448 62.100 0.083 0.000 1.104 42 T CB 0.564 69.442 68.868 0.017 0.000 0.925 42 T HN 0.402 nan 8.240 nan 0.000 0.498 43 E N -0.188 120.053 120.200 0.067 0.000 2.433 43 E HA 0.438 4.788 4.350 0.000 0.000 0.273 43 E C 0.455 177.043 176.600 -0.021 0.000 0.950 43 E CA -0.932 55.475 56.400 0.011 0.000 0.796 43 E CB 1.390 31.081 29.700 -0.015 0.000 1.330 43 E HN -0.059 nan 8.360 nan 0.000 0.455 44 M N 0.226 119.795 119.600 -0.051 0.000 2.476 44 M HA -0.037 4.443 4.480 0.000 0.000 0.262 44 M C 0.573 176.780 176.300 -0.154 0.000 1.079 44 M CA 1.138 56.384 55.300 -0.090 0.000 1.104 44 M CB -0.748 31.807 32.600 -0.075 0.000 1.409 44 M HN 0.289 nan 8.290 nan 0.000 0.467 45 K N 0.056 120.363 120.400 -0.154 0.000 2.144 45 K HA 0.241 4.561 4.320 0.000 0.000 0.270 45 K C 0.326 176.728 176.600 -0.329 0.000 1.005 45 K CA -0.396 55.774 56.287 -0.196 0.000 0.932 45 K CB 1.090 33.513 32.500 -0.128 0.000 1.021 45 K HN 0.076 nan 8.250 nan 0.000 0.462 46 E N 1.489 121.477 120.200 -0.353 0.000 2.160 46 E HA -0.201 4.149 4.350 0.000 0.000 0.195 46 E C 0.631 177.094 176.600 -0.229 0.000 0.991 46 E CA 1.541 57.674 56.400 -0.444 0.000 0.810 46 E CB 0.040 29.545 29.700 -0.324 0.000 0.742 46 E HN 0.634 nan 8.360 nan 0.000 0.466 47 E N 0.823 120.943 120.200 -0.134 0.000 2.481 47 E HA -0.032 4.318 4.350 0.000 0.000 0.195 47 E C 0.713 177.302 176.600 -0.018 0.000 1.047 47 E CA 0.220 56.590 56.400 -0.052 0.000 0.867 47 E CB 0.030 29.696 29.700 -0.056 0.000 0.858 47 E HN 0.114 nan 8.360 nan 0.000 0.513 48 S N 0.568 116.270 115.700 0.004 0.000 2.596 48 S HA 0.054 4.524 4.470 0.000 0.000 0.260 48 S C 0.291 174.945 174.600 0.089 0.000 1.336 48 S CA -0.914 57.313 58.200 0.045 0.000 0.993 48 S CB 0.642 63.875 63.200 0.055 0.000 0.923 48 S HN -0.109 nan 8.310 nan 0.000 0.567 49 D N 0.268 120.643 120.400 -0.042 0.000 2.400 49 D HA 0.294 4.935 4.640 0.000 0.000 0.238 49 D C -0.261 175.956 176.300 -0.138 0.000 1.157 49 D CA 0.370 54.282 54.000 -0.146 0.000 0.889 49 D CB 0.160 40.835 40.800 -0.208 0.000 1.199 49 D HN 0.515 nan 8.370 nan 0.000 0.436 50 I N 1.799 122.223 120.570 -0.243 0.000 2.382 50 I HA 0.052 4.222 4.170 0.000 0.000 0.286 50 I C 1.235 177.340 176.117 -0.020 0.000 1.002 50 I CA -0.646 60.510 61.300 -0.241 0.000 1.135 50 I CB 1.940 39.744 38.000 -0.327 0.000 1.288 50 I HN 0.137 nan 8.210 nan 0.000 0.448 51 V N 6.438 126.420 119.914 0.113 0.000 2.453 51 V HA -0.093 4.027 4.120 0.000 0.000 0.247 51 V C 0.164 176.493 176.094 0.392 0.000 1.048 51 V CA 1.456 63.922 62.300 0.277 0.000 1.049 51 V CB -0.278 31.763 31.823 0.363 0.000 0.672 51 V HN 0.578 nan 8.190 nan 0.000 0.457 52 F N 0.375 120.330 119.950 0.009 0.000 2.617 52 F HA 0.561 5.088 4.527 0.000 0.000 0.325 52 F C -0.818 174.797 175.800 -0.309 0.000 1.179 52 F CA -1.714 56.091 58.000 -0.325 0.000 0.965 52 F CB 0.987 39.516 39.000 -0.784 0.000 1.232 52 F HN 0.185 nan 8.300 nan 0.000 0.461 53 H N 6.359 125.049 119.070 -0.633 0.000 2.511 53 H HA 0.544 5.100 4.556 0.000 0.000 0.328 53 H C -2.071 172.763 175.328 -0.825 0.000 1.044 53 H CA -0.739 55.014 56.048 -0.492 0.000 1.212 53 H CB 1.143 30.919 29.762 0.023 0.000 1.428 53 H HN 0.499 nan 8.280 nan 0.000 0.483 54 F N 5.413 124.541 119.950 -1.369 0.000 2.496 54 F HA 0.323 4.850 4.527 0.000 0.000 0.341 54 F C -1.317 173.889 175.800 -0.990 0.000 1.134 54 F CA -0.441 56.826 58.000 -1.221 0.000 0.968 54 F CB 1.346 39.646 39.000 -1.166 0.000 1.205 54 F HN 0.653 nan 8.300 nan 0.000 0.436 55 Q N 6.128 125.119 119.800 -1.349 0.000 2.325 55 Q HA 0.583 4.923 4.340 0.000 0.000 0.270 55 Q C -1.907 173.410 176.000 -1.137 0.000 1.020 55 Q CA -0.753 54.411 55.803 -1.064 0.000 0.785 55 Q CB 2.202 30.484 28.738 -0.760 0.000 1.259 55 Q HN 0.567 nan 8.270 nan 0.000 0.452 56 V N 3.433 122.651 119.914 -1.160 0.000 2.394 56 V HA 0.278 4.398 4.120 0.000 0.000 0.282 56 V C -0.283 175.040 176.094 -1.285 0.000 1.031 56 V CA -0.802 60.736 62.300 -1.270 0.000 0.881 56 V CB 1.361 32.230 31.823 -1.590 0.000 0.982 56 V HN 0.890 nan 8.190 nan 0.000 0.451 57 C N 7.242 125.847 119.300 -1.158 0.000 2.225 57 C HA 0.551 5.011 4.460 0.000 0.000 0.323 57 C C 0.200 174.647 174.990 -0.905 0.000 1.164 57 C CA -1.037 57.234 59.018 -1.245 0.000 1.565 57 C CB -1.665 25.419 27.740 -1.093 0.000 2.124 57 C HN 0.661 nan 8.230 nan 0.000 0.461 58 F N 4.808 124.253 119.950 -0.843 0.000 2.612 58 F HA 0.365 4.893 4.527 0.000 0.000 0.389 58 F C 1.719 176.998 175.800 -0.870 0.000 1.055 58 F CA 2.158 59.517 58.000 -1.068 0.000 1.232 58 F CB 0.172 38.208 39.000 -1.607 0.000 1.044 58 F HN 0.985 nan 8.300 nan 0.000 0.560 59 G N 2.648 111.228 108.800 -0.366 0.000 2.253 59 G HA2 -0.295 3.665 3.960 0.000 0.000 0.251 59 G HA3 -0.295 3.665 3.960 0.000 0.000 0.251 59 G C 1.466 176.330 174.900 -0.060 0.000 0.998 59 G CA 0.372 45.450 45.100 -0.036 0.000 0.621 59 G HN 0.567 nan 8.290 nan 0.000 0.524 60 R N -0.147 120.245 120.500 -0.179 0.000 2.196 60 R HA 0.383 4.723 4.340 0.000 0.000 0.186 60 R C 1.144 177.346 176.300 -0.164 0.000 1.163 60 R CA 1.363 57.370 56.100 -0.156 0.000 1.146 60 R CB 0.310 30.492 30.300 -0.198 0.000 1.113 60 R HN 0.613 nan 8.270 nan 0.000 0.513 61 R N -1.054 119.284 120.500 -0.269 0.000 2.752 61 R HA 0.487 4.827 4.340 0.000 0.000 0.277 61 R C -1.453 174.607 176.300 -0.400 0.000 1.024 61 R CA -0.735 55.218 56.100 -0.245 0.000 0.866 61 R CB 1.006 31.186 30.300 -0.199 0.000 1.278 61 R HN -0.134 nan 8.270 nan 0.000 0.473 62 V N 0.759 120.450 119.914 -0.371 0.000 2.604 62 V HA 0.709 4.830 4.120 0.000 0.000 0.305 62 V C -0.895 174.910 176.094 -0.481 0.000 1.043 62 V CA -0.811 61.126 62.300 -0.605 0.000 0.888 62 V CB 2.043 33.393 31.823 -0.788 0.000 0.995 62 V HN 0.543 nan 8.190 nan 0.000 0.429 63 V N 5.648 125.222 119.914 -0.567 0.000 2.604 63 V HA 0.610 4.730 4.120 0.000 0.000 0.305 63 V C -0.307 175.532 176.094 -0.425 0.000 1.043 63 V CA -0.409 61.667 62.300 -0.374 0.000 0.888 63 V CB 1.976 33.620 31.823 -0.298 0.000 0.995 63 V HN 0.868 nan 8.190 nan 0.000 0.429 64 M N 4.259 123.748 119.600 -0.185 0.000 2.530 64 M HA 0.599 5.079 4.480 0.000 0.000 0.307 64 M C -0.595 175.770 176.300 0.109 0.000 1.161 64 M CA -0.363 54.843 55.300 -0.157 0.000 0.903 64 M CB 2.357 34.951 32.600 -0.010 0.000 1.711 64 M HN 0.693 nan 8.290 nan 0.000 0.451 65 N N -0.362 118.413 118.700 0.125 0.000 3.387 65 N HA 0.558 5.298 4.740 0.000 0.000 0.294 65 N C -2.042 173.723 175.510 0.425 0.000 1.519 65 N CA -0.389 52.896 53.050 0.392 0.000 0.875 65 N CB 1.888 40.595 38.487 0.367 0.000 1.657 65 N HN 0.727 nan 8.380 nan 0.000 0.527 66 S N -0.504 115.497 115.700 0.502 0.000 2.564 66 S HA 0.644 5.114 4.470 0.000 0.000 0.274 66 S C -1.170 173.500 174.600 0.117 0.000 1.124 66 S CA -0.854 57.540 58.200 0.323 0.000 0.869 66 S CB 2.571 65.989 63.200 0.364 0.000 1.105 66 S HN 0.603 nan 8.310 nan 0.000 0.472 67 R N 0.984 121.331 120.500 -0.255 0.000 2.388 67 R HA 0.419 4.759 4.340 0.000 0.000 0.314 67 R C -1.273 174.850 176.300 -0.294 0.000 0.959 67 R CA -0.229 55.515 56.100 -0.593 0.000 0.851 67 R CB 0.853 30.387 30.300 -1.277 0.000 1.168 67 R HN 0.842 nan 8.270 nan 0.000 0.472 68 E N 3.690 123.799 120.200 -0.150 0.000 2.176 68 E HA 0.177 4.527 4.350 0.000 0.000 0.267 68 E C -1.140 175.462 176.600 0.003 0.000 0.893 68 E CA -0.911 55.443 56.400 -0.077 0.000 0.761 68 E CB 1.341 31.083 29.700 0.069 0.000 1.133 68 E HN 0.531 nan 8.360 nan 0.000 0.409 69 Y N 1.972 122.237 120.300 -0.058 0.000 3.389 69 Y HA -0.283 4.267 4.550 0.000 0.000 0.213 69 Y C 1.278 177.134 175.900 -0.072 0.000 1.272 69 Y CA 1.345 59.417 58.100 -0.047 0.000 1.444 69 Y CB -1.773 36.673 38.460 -0.023 0.000 1.445 69 Y HN 1.045 nan 8.280 nan 0.000 0.583 70 G N -1.838 106.910 108.800 -0.088 0.000 2.184 70 G HA2 -0.025 3.935 3.960 0.000 0.000 0.264 70 G HA3 -0.025 3.935 3.960 0.000 0.000 0.264 70 G C 0.217 175.020 174.900 -0.162 0.000 0.975 70 G CA 0.126 45.153 45.100 -0.122 0.000 0.642 70 G HN 1.610 nan 8.290 nan 0.000 0.536 71 A N -0.728 122.013 122.820 -0.131 0.000 2.342 71 A HA 0.673 4.993 4.320 0.000 0.000 0.323 71 A C -0.218 177.291 177.584 -0.125 0.000 1.125 71 A CA -0.669 51.314 52.037 -0.089 0.000 0.785 71 A CB 0.820 19.838 19.000 0.030 0.000 1.221 71 A HN 0.566 nan 8.150 nan 0.000 0.463 72 W N 2.255 123.566 121.300 0.018 0.000 2.190 72 W HA 0.426 5.086 4.660 0.000 0.000 0.330 72 W C 0.658 177.201 176.519 0.041 0.000 1.299 72 W CA 0.137 57.487 57.345 0.009 0.000 1.215 72 W CB 0.846 30.291 29.460 -0.024 0.000 1.147 72 W HN 0.615 nan 8.180 nan 0.000 0.563 73 K N 0.744 121.354 120.400 0.349 0.000 2.727 73 K HA 0.165 4.485 4.320 0.000 0.000 0.299 73 K C -0.113 176.622 176.600 0.224 0.000 0.996 73 K CA -0.591 55.841 56.287 0.242 0.000 1.212 73 K CB -0.117 32.518 32.500 0.226 0.000 1.529 73 K HN 0.257 nan 8.250 nan 0.000 0.646 74 Q N 2.095 122.005 119.800 0.182 0.000 2.286 74 Q HA -0.032 4.309 4.340 0.000 0.000 0.265 74 Q C -0.670 175.433 176.000 0.172 0.000 1.080 74 Q CA 0.301 56.191 55.803 0.144 0.000 0.906 74 Q CB 0.496 29.299 28.738 0.107 0.000 1.227 74 Q HN 0.298 nan 8.270 nan 0.000 0.409 75 Q N 2.098 121.972 119.800 0.124 0.000 2.352 75 Q HA 0.220 4.560 4.340 0.000 0.000 0.260 75 Q C -1.085 174.979 176.000 0.107 0.000 0.976 75 Q CA -0.148 55.717 55.803 0.103 0.000 0.881 75 Q CB 0.914 29.659 28.738 0.012 0.000 1.235 75 Q HN 0.386 nan 8.270 nan 0.000 0.419 76 V N 4.030 124.028 119.914 0.140 0.000 2.495 76 V HA 0.374 4.494 4.120 0.000 0.000 0.298 76 V C -0.459 175.671 176.094 0.059 0.000 1.031 76 V CA -0.583 61.797 62.300 0.134 0.000 0.871 76 V CB 1.662 33.636 31.823 0.252 0.000 0.988 76 V HN 0.796 nan 8.190 nan 0.000 0.432 77 E N 2.590 122.809 120.200 0.031 0.000 2.238 77 E HA 0.659 5.009 4.350 0.000 0.000 0.267 77 E C -1.287 175.321 176.600 0.014 0.000 0.887 77 E CA -0.305 56.083 56.400 -0.021 0.000 0.769 77 E CB 2.192 31.865 29.700 -0.046 0.000 1.187 77 E HN 0.660 nan 8.360 nan 0.000 0.416 78 S N 2.744 118.445 115.700 0.003 0.000 2.536 78 S HA 0.376 4.846 4.470 0.000 0.000 0.287 78 S C -0.048 174.583 174.600 0.052 0.000 1.101 78 S CA -0.660 57.592 58.200 0.086 0.000 0.950 78 S CB 1.232 64.591 63.200 0.264 0.000 1.056 78 S HN 0.497 nan 8.310 nan 0.000 0.481 79 K N 2.019 122.455 120.400 0.060 0.000 2.358 79 K HA 0.156 4.476 4.320 0.000 0.000 0.197 79 K C 0.172 176.815 176.600 0.071 0.000 1.025 79 K CA -0.180 56.127 56.287 0.033 0.000 1.104 79 K CB -0.399 32.108 32.500 0.012 0.000 0.855 79 K HN 0.526 nan 8.250 nan 0.000 0.531 80 N N 1.959 120.731 118.700 0.120 0.000 2.440 80 N HA -0.080 4.660 4.740 0.000 0.000 0.265 80 N C -0.584 175.022 175.510 0.161 0.000 1.239 80 N CA 0.310 53.405 53.050 0.074 0.000 0.909 80 N CB 0.341 38.797 38.487 -0.053 0.000 1.066 80 N HN -0.110 nan 8.380 nan 0.000 0.474 81 M N 7.085 126.751 119.600 0.111 0.000 2.126 81 M HA 0.406 4.886 4.480 0.000 0.000 0.217 81 M C -2.103 174.293 176.300 0.159 0.000 0.873 81 M CA -1.794 53.624 55.300 0.197 0.000 0.707 81 M CB 1.353 34.054 32.600 0.170 0.000 1.515 81 M HN 0.368 nan 8.290 nan 0.000 0.369 82 P HA 0.020 nan 4.420 nan 0.000 0.229 82 P C -0.108 177.181 177.300 -0.019 0.000 1.160 82 P CA 0.534 63.589 63.100 -0.075 0.000 0.777 82 P CB -0.146 31.409 31.700 -0.242 0.000 0.814 83 F N 1.121 121.210 119.950 0.231 0.000 2.518 83 F HA 0.122 4.649 4.527 0.000 0.000 0.359 83 F C 1.359 177.389 175.800 0.382 0.000 1.118 83 F CA 0.310 58.520 58.000 0.350 0.000 1.287 83 F CB 0.127 39.435 39.000 0.514 0.000 1.132 83 F HN -0.156 nan 8.300 nan 0.000 0.587 84 Q N 1.987 122.039 119.800 0.421 0.000 2.316 84 Q HA 0.153 4.493 4.340 0.000 0.000 0.264 84 Q C -0.835 174.965 176.000 -0.334 0.000 0.987 84 Q CA -0.892 54.965 55.803 0.090 0.000 0.852 84 Q CB 1.787 30.549 28.738 0.040 0.000 1.287 84 Q HN 0.510 nan 8.270 nan 0.000 0.448 85 D N 0.757 120.623 120.400 -0.889 0.000 2.586 85 D HA 0.027 4.667 4.640 0.000 0.000 0.234 85 D C 1.043 176.967 176.300 -0.627 0.000 1.132 85 D CA 1.785 54.923 54.000 -1.437 0.000 0.860 85 D CB 0.464 40.723 40.800 -0.901 0.000 1.159 85 D HN 0.807 nan 8.370 nan 0.000 0.490 86 G N 3.103 111.601 108.800 -0.503 0.000 2.180 86 G HA2 -0.273 3.687 3.960 0.000 0.000 0.263 86 G HA3 -0.273 3.687 3.960 0.000 0.000 0.263 86 G C 0.336 175.166 174.900 -0.118 0.000 0.989 86 G CA 0.355 45.331 45.100 -0.208 0.000 0.692 86 G HN 0.547 nan 8.290 nan 0.000 0.526 87 Q N 0.048 119.794 119.800 -0.090 0.000 2.222 87 Q HA 0.463 4.804 4.340 0.000 0.000 0.252 87 Q C 0.346 176.391 176.000 0.074 0.000 0.926 87 Q CA -0.553 55.252 55.803 0.004 0.000 0.899 87 Q CB 1.530 30.290 28.738 0.036 0.000 1.250 87 Q HN 0.669 nan 8.270 nan 0.000 0.441 88 E N 1.746 121.962 120.200 0.027 0.000 2.366 88 E HA 0.288 4.638 4.350 0.000 0.000 0.266 88 E C -1.093 175.560 176.600 0.089 0.000 1.051 88 E CA -0.293 56.081 56.400 -0.042 0.000 0.884 88 E CB 0.463 30.118 29.700 -0.075 0.000 1.006 88 E HN 0.358 nan 8.360 nan 0.000 0.417 89 F N 0.699 120.745 119.950 0.161 0.000 2.577 89 F HA 0.516 5.043 4.527 0.000 0.000 0.318 89 F C -0.856 175.052 175.800 0.181 0.000 1.065 89 F CA -1.387 56.745 58.000 0.219 0.000 0.929 89 F CB 1.211 40.483 39.000 0.452 0.000 1.237 89 F HN 0.392 nan 8.300 nan 0.000 0.468 90 E N 2.774 123.220 120.200 0.409 0.000 2.145 90 E HA 0.526 4.876 4.350 0.000 0.000 0.262 90 E C -2.133 174.664 176.600 0.329 0.000 0.883 90 E CA -0.885 55.685 56.400 0.282 0.000 0.748 90 E CB 1.547 31.329 29.700 0.136 0.000 1.140 90 E HN 0.810 nan 8.360 nan 0.000 0.417 91 L N 4.405 125.860 121.223 0.388 0.000 2.296 91 L HA 0.541 4.881 4.340 0.000 0.000 0.286 91 L C -1.093 175.869 176.870 0.153 0.000 1.023 91 L CA -0.179 54.831 54.840 0.283 0.000 0.812 91 L CB 1.726 44.015 42.059 0.383 0.000 1.223 91 L HN 0.502 nan 8.230 nan 0.000 0.421 92 S N 5.959 121.709 115.700 0.083 0.000 2.561 92 S HA 0.725 5.195 4.470 0.000 0.000 0.303 92 S C -0.786 173.836 174.600 0.037 0.000 1.110 92 S CA -0.644 57.586 58.200 0.049 0.000 1.034 92 S CB 0.904 64.124 63.200 0.033 0.000 1.010 92 S HN 0.528 nan 8.310 nan 0.000 0.482 93 I N 3.409 124.014 120.570 0.059 0.000 2.354 93 I HA 0.343 4.513 4.170 0.000 0.000 0.286 93 I C 0.038 176.239 176.117 0.140 0.000 1.007 93 I CA -0.319 61.037 61.300 0.093 0.000 1.167 93 I CB 1.913 40.002 38.000 0.149 0.000 1.320 93 I HN 0.553 nan 8.210 nan 0.000 0.458 94 S N 4.903 120.678 115.700 0.125 0.000 2.480 94 S HA 0.434 4.904 4.470 0.000 0.000 0.286 94 S C -0.085 174.618 174.600 0.171 0.000 1.180 94 S CA -0.585 57.683 58.200 0.115 0.000 1.075 94 S CB 1.617 64.852 63.200 0.058 0.000 0.996 94 S HN 0.300 nan 8.310 nan 0.000 0.487 95 V N 6.034 126.045 119.914 0.162 0.000 2.353 95 V HA 0.288 4.409 4.120 0.000 0.000 0.264 95 V C 0.128 176.258 176.094 0.061 0.000 1.049 95 V CA -0.268 62.115 62.300 0.138 0.000 0.896 95 V CB -0.278 31.629 31.823 0.140 0.000 1.025 95 V HN 0.692 nan 8.190 nan 0.000 0.475 96 L N 6.406 127.647 121.223 0.031 0.000 2.400 96 L HA 0.407 4.748 4.340 0.000 0.000 0.264 96 L C -1.244 175.665 176.870 0.064 0.000 1.061 96 L CA -1.862 52.988 54.840 0.017 0.000 0.799 96 L CB 1.155 43.198 42.059 -0.027 0.000 1.240 96 L HN 0.306 nan 8.230 nan 0.000 0.461 97 P HA -0.160 nan 4.420 nan 0.000 0.216 97 P C 0.541 177.897 177.300 0.094 0.000 1.150 97 P CA 1.266 64.389 63.100 0.038 0.000 0.837 97 P CB 0.082 31.788 31.700 0.010 0.000 0.786 98 D N -1.827 118.592 120.400 0.032 0.000 2.366 98 D HA 0.012 4.652 4.640 0.000 0.000 0.205 98 D C 0.832 176.998 176.300 -0.223 0.000 1.022 98 D CA 0.658 54.652 54.000 -0.010 0.000 0.868 98 D CB 0.187 40.958 40.800 -0.048 0.000 0.953 98 D HN 0.224 nan 8.370 nan 0.000 0.514 99 K N -1.015 119.106 120.400 -0.464 0.000 2.770 99 K HA 0.142 4.462 4.320 0.000 0.000 0.289 99 K C -1.896 174.249 176.600 -0.760 0.000 1.051 99 K CA -0.670 55.062 56.287 -0.924 0.000 0.814 99 K CB 0.187 32.448 32.500 -0.398 0.000 1.512 99 K HN -0.131 nan 8.250 nan 0.000 0.368 100 Y N 0.981 121.002 120.300 -0.465 0.000 2.323 100 Y HA 0.391 4.942 4.550 0.000 0.000 0.331 100 Y C 0.429 176.227 175.900 -0.169 0.000 1.092 100 Y CA -0.227 57.700 58.100 -0.288 0.000 1.150 100 Y CB 1.756 39.866 38.460 -0.583 0.000 1.200 100 Y HN 0.496 nan 8.280 nan 0.000 0.472 101 Q N 2.371 122.211 119.800 0.068 0.000 2.331 101 Q HA 0.640 4.980 4.340 0.000 0.000 0.267 101 Q C -1.896 174.140 176.000 0.059 0.000 1.006 101 Q CA -0.750 55.084 55.803 0.052 0.000 0.818 101 Q CB 1.386 30.139 28.738 0.024 0.000 1.276 101 Q HN 0.589 nan 8.270 nan 0.000 0.450 102 V N 5.478 125.439 119.914 0.077 0.000 2.347 102 V HA 0.430 4.550 4.120 0.000 0.000 0.280 102 V C -0.090 176.038 176.094 0.056 0.000 1.021 102 V CA -0.520 61.815 62.300 0.058 0.000 0.847 102 V CB 1.301 33.165 31.823 0.069 0.000 0.990 102 V HN 0.835 nan 8.190 nan 0.000 0.444 103 M N 4.894 124.508 119.600 0.023 0.000 2.336 103 M HA 0.596 5.076 4.480 0.000 0.000 0.342 103 M C -0.948 175.349 176.300 -0.005 0.000 1.128 103 M CA -0.685 54.611 55.300 -0.006 0.000 1.016 103 M CB 1.993 34.591 32.600 -0.003 0.000 1.665 103 M HN 0.311 nan 8.290 nan 0.000 0.445 104 V N 3.008 122.881 119.914 -0.069 0.000 2.378 104 V HA 0.265 4.385 4.120 0.000 0.000 0.288 104 V C 0.104 176.148 176.094 -0.083 0.000 1.016 104 V CA -0.686 61.539 62.300 -0.125 0.000 0.840 104 V CB 0.953 32.534 31.823 -0.404 0.000 0.994 104 V HN 1.058 nan 8.190 nan 0.000 0.431 105 N N 4.121 122.823 118.700 0.003 0.000 2.725 105 N HA -0.229 4.511 4.740 0.000 0.000 0.251 105 N C 1.137 176.644 175.510 -0.005 0.000 1.031 105 N CA 0.580 53.642 53.050 0.019 0.000 0.720 105 N CB -0.806 37.692 38.487 0.018 0.000 0.930 105 N HN 1.385 nan 8.380 nan 0.000 0.543 106 G N -0.896 107.901 108.800 -0.004 0.000 2.205 106 G HA2 -0.404 3.556 3.960 0.000 0.000 0.261 106 G HA3 -0.404 3.556 3.960 0.000 0.000 0.261 106 G C -0.128 174.755 174.900 -0.028 0.000 0.980 106 G CA 0.689 45.782 45.100 -0.011 0.000 0.632 106 G HN 0.606 nan 8.290 nan 0.000 0.533 107 Q N 0.820 120.590 119.800 -0.050 0.000 2.293 107 Q HA 0.584 4.924 4.340 0.000 0.000 0.261 107 Q C 0.048 175.995 176.000 -0.089 0.000 0.960 107 Q CA -0.098 55.664 55.803 -0.068 0.000 0.882 107 Q CB 1.362 30.050 28.738 -0.084 0.000 1.275 107 Q HN 0.286 nan 8.270 nan 0.000 0.445 108 S N 2.242 117.895 115.700 -0.078 0.000 2.525 108 S HA 0.102 4.572 4.470 0.000 0.000 0.285 108 S C 0.187 174.689 174.600 -0.163 0.000 1.283 108 S CA 0.202 58.351 58.200 -0.085 0.000 1.072 108 S CB 0.320 63.486 63.200 -0.057 0.000 0.867 108 S HN 0.689 nan 8.310 nan 0.000 0.492 109 S N 3.812 119.364 115.700 -0.247 0.000 2.663 109 S HA 0.319 4.790 4.470 0.000 0.000 0.247 109 S C -1.003 173.112 174.600 -0.808 0.000 1.074 109 S CA -0.167 57.679 58.200 -0.589 0.000 0.955 109 S CB 0.255 62.953 63.200 -0.835 0.000 0.901 109 S HN 0.787 nan 8.310 nan 0.000 0.505 110 Y N 1.282 121.623 120.300 0.068 0.000 2.581 110 Y HA 0.615 5.165 4.550 0.000 0.000 0.337 110 Y C -0.183 175.779 175.900 0.103 0.000 1.108 110 Y CA -1.260 56.911 58.100 0.120 0.000 1.033 110 Y CB 1.385 39.986 38.460 0.234 0.000 1.318 110 Y HN 0.039 nan 8.280 nan 0.000 0.459 111 T N -1.188 113.538 114.554 0.288 0.000 2.883 111 T HA 0.776 5.126 4.350 0.000 0.000 0.301 111 T C -1.795 173.077 174.700 0.287 0.000 1.158 111 T CA -0.788 61.428 62.100 0.194 0.000 1.007 111 T CB 2.411 71.326 68.868 0.078 0.000 1.186 111 T HN 0.597 nan 8.240 nan 0.000 0.499 112 F N 1.271 121.221 119.950 0.000 0.000 2.653 112 F HA 0.419 4.946 4.527 0.000 0.000 0.327 112 F C -1.259 174.468 175.800 -0.121 0.000 1.195 112 F CA -0.722 57.290 58.000 0.021 0.000 0.993 112 F CB 1.358 40.423 39.000 0.108 0.000 1.259 112 F HN 0.591 nan 8.300 nan 0.000 0.478 113 D N 4.526 124.671 120.400 -0.424 0.000 2.455 113 D HA 0.054 4.694 4.640 0.000 0.000 0.241 113 D C 0.138 176.197 176.300 -0.403 0.000 1.138 113 D CA 0.456 54.215 54.000 -0.403 0.000 0.877 113 D CB 0.438 41.063 40.800 -0.293 0.000 1.187 113 D HN 0.422 nan 8.370 nan 0.000 0.451 114 H N 2.163 121.141 119.070 -0.153 0.000 2.964 114 H HA 0.051 4.607 4.556 0.000 0.000 0.328 114 H C 1.137 176.458 175.328 -0.011 0.000 1.030 114 H CA 0.658 56.674 56.048 -0.053 0.000 1.445 114 H CB 0.827 30.518 29.762 -0.118 0.000 1.449 114 H HN 0.369 nan 8.280 nan 0.000 0.581 115 R N 2.250 122.900 120.500 0.251 0.000 2.195 115 R HA 0.313 4.653 4.340 0.000 0.000 0.197 115 R C 0.222 176.627 176.300 0.174 0.000 0.990 115 R CA 0.451 56.656 56.100 0.175 0.000 1.048 115 R CB 0.861 31.299 30.300 0.230 0.000 0.997 115 R HN 0.414 nan 8.270 nan 0.000 0.502 116 I N 1.695 122.393 120.570 0.214 0.000 2.730 116 I HA 0.170 4.340 4.170 0.000 0.000 0.298 116 I C -0.684 175.492 176.117 0.097 0.000 1.089 116 I CA -1.312 60.077 61.300 0.149 0.000 1.041 116 I CB 2.398 40.495 38.000 0.162 0.000 1.235 116 I HN -0.024 nan 8.210 nan 0.000 0.423 117 K N 4.500 124.917 120.400 0.027 0.000 2.489 117 K HA 0.147 4.467 4.320 0.000 0.000 0.278 117 K C -2.232 174.340 176.600 -0.046 0.000 1.000 117 K CA -0.852 55.395 56.287 -0.066 0.000 1.012 117 K CB 0.200 32.676 32.500 -0.040 0.000 0.903 117 K HN 0.188 nan 8.250 nan 0.000 0.485 118 P HA -0.143 nan 4.420 nan 0.000 0.222 118 P C 0.210 177.534 177.300 0.040 0.000 1.147 118 P CA 1.036 64.132 63.100 -0.007 0.000 0.790 118 P CB 0.160 31.780 31.700 -0.133 0.000 0.780 119 E N -0.480 119.718 120.200 -0.003 0.000 2.409 119 E HA -0.043 4.307 4.350 0.000 0.000 0.198 119 E C 1.951 178.574 176.600 0.039 0.000 1.024 119 E CA 0.870 57.280 56.400 0.018 0.000 0.861 119 E CB -0.778 28.923 29.700 0.002 0.000 0.788 119 E HN 0.203 nan 8.360 nan 0.000 0.521 120 A N 0.235 123.087 122.820 0.053 0.000 2.119 120 A HA 0.032 4.352 4.320 0.000 0.000 0.216 120 A C 0.958 178.589 177.584 0.078 0.000 1.152 120 A CA 0.002 52.075 52.037 0.060 0.000 0.708 120 A CB 0.171 19.210 19.000 0.065 0.000 0.805 120 A HN 0.056 nan 8.150 nan 0.000 0.460 121 V N 1.103 121.078 119.914 0.101 0.000 2.529 121 V HA 0.035 4.155 4.120 0.000 0.000 0.292 121 V C 0.972 177.108 176.094 0.070 0.000 1.028 121 V CA 0.680 63.044 62.300 0.106 0.000 1.074 121 V CB 0.878 32.759 31.823 0.097 0.000 0.958 121 V HN 0.477 nan 8.190 nan 0.000 0.481 122 K N 3.650 124.095 120.400 0.075 0.000 2.464 122 K HA 0.372 4.692 4.320 0.000 0.000 0.206 122 K C 0.004 176.636 176.600 0.053 0.000 1.186 122 K CA -0.031 56.290 56.287 0.056 0.000 0.990 122 K CB 0.933 33.458 32.500 0.041 0.000 1.003 122 K HN 0.577 nan 8.250 nan 0.000 0.562 123 M N 1.382 121.028 119.600 0.076 0.000 2.465 123 M HA 0.295 4.775 4.480 0.000 0.000 0.284 123 M C -2.096 174.280 176.300 0.126 0.000 1.212 123 M CA -0.641 54.699 55.300 0.066 0.000 0.910 123 M CB 2.364 34.977 32.600 0.021 0.000 1.725 123 M HN -0.263 nan 8.290 nan 0.000 0.477 124 V N 3.432 123.408 119.914 0.102 0.000 2.540 124 V HA 0.513 4.633 4.120 0.000 0.000 0.302 124 V C -0.763 175.420 176.094 0.149 0.000 1.035 124 V CA -0.567 61.863 62.300 0.218 0.000 0.873 124 V CB 1.923 33.911 31.823 0.276 0.000 0.992 124 V HN 0.890 nan 8.190 nan 0.000 0.428 125 Q N 3.231 123.203 119.800 0.286 0.000 2.330 125 Q HA 0.723 5.063 4.340 0.000 0.000 0.269 125 Q C -1.884 174.349 176.000 0.388 0.000 1.022 125 Q CA -0.483 55.439 55.803 0.198 0.000 0.796 125 Q CB 2.284 31.093 28.738 0.118 0.000 1.271 125 Q HN 0.590 nan 8.270 nan 0.000 0.450 126 V N 6.058 126.195 119.914 0.372 0.000 2.409 126 V HA 0.631 4.752 4.120 0.000 0.000 0.291 126 V C -0.448 175.971 176.094 0.541 0.000 1.020 126 V CA -0.516 62.062 62.300 0.464 0.000 0.848 126 V CB 0.717 32.789 31.823 0.415 0.000 0.990 126 V HN 0.807 nan 8.190 nan 0.000 0.430 127 W N 4.316 125.706 121.300 0.151 0.000 3.019 127 W HA 0.799 5.459 4.660 0.000 0.000 0.412 127 W C -0.489 176.096 176.519 0.110 0.000 1.087 127 W CA -0.889 56.529 57.345 0.122 0.000 1.170 127 W CB 0.958 30.473 29.460 0.091 0.000 1.483 127 W HN 0.610 nan 8.180 nan 0.000 0.606 128 R N -0.355 120.232 120.500 0.146 0.000 4.192 128 R HA -0.160 4.180 4.340 0.000 0.000 0.226 128 R C -0.254 176.093 176.300 0.078 0.000 0.241 128 R CA 0.699 56.758 56.100 -0.069 0.000 0.826 128 R CB -1.831 28.273 30.300 -0.326 0.000 1.130 128 R HN 0.629 nan 8.270 nan 0.000 0.493 129 D N 2.331 122.776 120.400 0.075 0.000 2.885 129 D HA 0.285 4.925 4.640 0.000 0.000 0.234 129 D C 0.579 176.977 176.300 0.164 0.000 1.129 129 D CA 0.456 54.528 54.000 0.121 0.000 0.991 129 D CB -0.908 39.962 40.800 0.116 0.000 1.137 129 D HN 0.268 nan 8.370 nan 0.000 0.459 130 I N -3.142 117.532 120.570 0.173 0.000 3.095 130 I HA 0.472 4.642 4.170 0.000 0.000 0.310 130 I C -0.441 175.751 176.117 0.125 0.000 1.196 130 I CA -1.136 60.275 61.300 0.185 0.000 0.985 130 I CB 2.201 40.397 38.000 0.326 0.000 1.250 130 I HN -0.197 nan 8.210 nan 0.000 0.446 131 S N 3.005 118.746 115.700 0.069 0.000 2.475 131 S HA 0.777 5.247 4.470 0.000 0.000 0.298 131 S C -0.843 173.758 174.600 0.001 0.000 1.119 131 S CA -0.678 57.542 58.200 0.032 0.000 1.085 131 S CB 1.761 64.961 63.200 0.000 0.000 1.028 131 S HN 0.694 nan 8.310 nan 0.000 0.489 132 L N 3.094 124.320 121.223 0.005 0.000 2.287 132 L HA 0.524 4.864 4.340 0.000 0.000 0.287 132 L C 1.145 177.980 176.870 -0.059 0.000 1.022 132 L CA 0.099 54.925 54.840 -0.023 0.000 0.814 132 L CB 1.510 43.555 42.059 -0.024 0.000 1.217 132 L HN 1.072 nan 8.230 nan 0.000 0.420 133 T N 0.735 115.247 114.554 -0.069 0.000 3.023 133 T HA 0.247 4.597 4.350 0.000 0.000 0.249 133 T C 0.595 175.269 174.700 -0.043 0.000 1.050 133 T CA 0.066 62.132 62.100 -0.058 0.000 1.088 133 T CB 0.129 68.958 68.868 -0.065 0.000 0.946 133 T HN 0.405 nan 8.240 nan 0.000 0.480 134 K N -0.312 120.070 120.400 -0.029 0.000 2.542 134 K HA 0.567 4.887 4.320 0.000 0.000 0.259 134 K C -2.493 174.148 176.600 0.068 0.000 0.932 134 K CA -1.026 55.263 56.287 0.003 0.000 0.820 134 K CB 2.082 34.582 32.500 0.000 0.000 1.345 134 K HN 0.118 nan 8.250 nan 0.000 0.432 135 F N 4.098 124.001 119.950 -0.079 0.000 2.585 135 F HA 0.485 5.012 4.527 0.000 0.000 0.319 135 F C -1.668 174.162 175.800 0.050 0.000 1.165 135 F CA -0.390 57.598 58.000 -0.019 0.000 0.949 135 F CB 1.514 40.452 39.000 -0.104 0.000 1.218 135 F HN 0.591 nan 8.300 nan 0.000 0.453 136 N N 5.234 123.606 118.700 -0.547 0.000 2.287 136 N HA 0.560 5.300 4.740 0.000 0.000 0.289 136 N C -2.266 172.976 175.510 -0.446 0.000 1.066 136 N CA -0.407 52.458 53.050 -0.308 0.000 0.841 136 N CB 2.636 41.051 38.487 -0.121 0.000 1.599 136 N HN 0.403 nan 8.380 nan 0.000 0.476 137 V N 2.431 122.180 119.914 -0.275 0.000 2.384 137 V HA 0.279 4.399 4.120 0.000 0.000 0.287 137 V C 0.350 176.187 176.094 -0.427 0.000 1.020 137 V CA -0.776 61.292 62.300 -0.386 0.000 0.850 137 V CB 1.240 32.813 31.823 -0.417 0.000 0.987 137 V HN 0.767 nan 8.190 nan 0.000 0.436 138 S N 4.415 119.904 115.700 -0.350 0.000 2.510 138 S HA 0.331 4.802 4.470 0.000 0.000 0.279 138 S C -0.514 173.872 174.600 -0.358 0.000 1.284 138 S CA -0.057 58.006 58.200 -0.229 0.000 1.059 138 S CB 0.028 63.152 63.200 -0.127 0.000 0.901 138 S HN 0.579 nan 8.310 nan 0.000 0.491 139 Y N 2.547 122.851 120.300 0.006 0.000 2.699 139 Y HA 0.455 5.006 4.550 0.000 0.000 0.282 139 Y C -0.040 175.865 175.900 0.010 0.000 1.058 139 Y CA -0.664 57.443 58.100 0.010 0.000 1.194 139 Y CB 0.110 38.579 38.460 0.016 0.000 1.193 139 Y HN 0.581 nan 8.280 nan 0.000 0.562 140 L N 0.000 121.282 121.223 0.099 0.000 2.949 140 L HA 0.000 4.340 4.340 0.000 0.000 0.249 140 L CA 0.000 54.882 54.840 0.070 0.000 0.813 140 L CB 0.000 42.083 42.059 0.040 0.000 0.961 140 L HN 0.000 nan 8.230 nan 0.000 0.502