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 3gwy_1_B DATA FIRST_RESID 0 DATA SEQUENCE SLKSIEVVAA VIRLGEKYLC VQRGQTKFSY TSFRYEFPGG KVEEGESLQE DATA SEQUENCE ALQREIMEEM DYVIEVGEKL LTVHHTYPDF EITMHAFLCH PVGQRYVLKE DATA SEQUENCE HIAAQWLSTR EMAILDWAEA DKPIVRKISE QEG 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.625 174.600 0.042 0.000 1.055 0 S CA 0.000 58.224 58.200 0.040 0.000 1.107 0 S CB 0.000 63.230 63.200 0.051 0.000 0.593 1 L N 1.330 122.568 121.223 0.025 0.000 2.467 1 L HA 0.384 4.727 4.340 0.005 0.000 0.270 1 L C 0.771 177.638 176.870 -0.005 0.000 1.205 1 L CA -0.288 54.552 54.840 0.000 0.000 0.828 1 L CB 0.176 42.219 42.059 -0.026 0.000 1.101 1 L HN 0.665 nan 8.230 nan 0.000 0.479 2 K N 1.851 122.223 120.400 -0.046 0.000 2.502 2 K HA 0.219 4.542 4.320 0.005 0.000 0.244 2 K C -0.387 175.768 176.600 -0.741 0.000 1.249 2 K CA -0.002 56.199 56.287 -0.143 0.000 1.193 2 K CB 0.209 32.740 32.500 0.050 0.000 1.674 2 K HN 0.479 nan 8.250 nan 0.000 0.302 3 S N 1.883 117.224 115.700 -0.600 0.000 2.566 3 S HA 0.495 4.967 4.470 0.005 0.000 0.273 3 S C -1.472 172.997 174.600 -0.219 0.000 1.157 3 S CA -0.777 57.090 58.200 -0.554 0.000 0.938 3 S CB 0.943 63.992 63.200 -0.252 0.000 1.087 3 S HN 0.416 nan 8.310 nan 0.000 0.474 4 I N 3.177 123.689 120.570 -0.097 0.000 2.608 4 I HA 0.526 4.699 4.170 0.005 0.000 0.295 4 I C -0.849 175.333 176.117 0.108 0.000 1.049 4 I CA -0.494 60.882 61.300 0.127 0.000 1.063 4 I CB 1.827 40.034 38.000 0.346 0.000 1.248 4 I HN 0.656 nan 8.210 nan 0.000 0.424 5 E N 5.869 126.141 120.200 0.119 0.000 2.158 5 E HA 0.492 4.845 4.350 0.005 0.000 0.271 5 E C -1.392 175.306 176.600 0.164 0.000 0.911 5 E CA -0.712 55.781 56.400 0.155 0.000 0.767 5 E CB 2.518 32.330 29.700 0.187 0.000 1.120 5 E HN 0.251 nan 8.360 nan 0.000 0.405 6 V N 3.206 123.223 119.914 0.172 0.000 2.513 6 V HA 0.392 4.515 4.120 0.005 0.000 0.299 6 V C 0.042 176.268 176.094 0.219 0.000 1.035 6 V CA -0.897 61.496 62.300 0.155 0.000 0.889 6 V CB 1.533 33.420 31.823 0.108 0.000 0.988 6 V HN 0.490 nan 8.190 nan 0.000 0.440 7 V N 1.113 121.146 119.914 0.199 0.000 2.715 7 V HA 1.050 5.173 4.120 0.005 0.000 0.310 7 V C -0.070 176.138 176.094 0.191 0.000 1.054 7 V CA -0.818 61.628 62.300 0.244 0.000 0.928 7 V CB 1.547 33.500 31.823 0.216 0.000 1.007 7 V HN 1.193 nan 8.190 nan 0.000 0.437 8 A N 2.518 125.464 122.820 0.209 0.000 2.422 8 A HA 0.963 5.286 4.320 0.005 0.000 0.302 8 A C -0.189 177.480 177.584 0.142 0.000 1.041 8 A CA -0.272 51.867 52.037 0.169 0.000 0.708 8 A CB 1.631 20.726 19.000 0.159 0.000 1.257 8 A HN 2.165 nan 8.150 nan 0.000 0.414 9 A N 1.580 124.473 122.820 0.122 0.000 2.260 9 A HA 0.605 4.928 4.320 0.005 0.000 0.314 9 A C -0.505 177.089 177.584 0.016 0.000 1.257 9 A CA -0.376 51.701 52.037 0.066 0.000 0.871 9 A CB 0.468 19.497 19.000 0.049 0.000 1.166 9 A HN 1.198 nan 8.150 nan 0.000 0.522 10 V N 5.284 125.140 119.914 -0.097 0.000 2.288 10 V HA 0.196 4.319 4.120 0.005 0.000 0.266 10 V C -0.130 176.001 176.094 0.062 0.000 1.048 10 V CA 0.062 62.271 62.300 -0.152 0.000 0.842 10 V CB -0.035 31.552 31.823 -0.392 0.000 1.064 10 V HN 0.710 nan 8.190 nan 0.000 0.472 11 I N 5.446 126.107 120.570 0.152 0.000 2.312 11 I HA 0.430 4.603 4.170 0.005 0.000 0.291 11 I C 0.555 176.876 176.117 0.339 0.000 1.031 11 I CA -0.013 61.386 61.300 0.165 0.000 1.293 11 I CB 0.570 38.640 38.000 0.117 0.000 1.403 11 I HN 0.496 nan 8.210 nan 0.000 0.484 12 R N 7.872 128.524 120.500 0.253 0.000 2.445 12 R HA 0.676 5.018 4.340 0.005 0.000 0.308 12 R C -1.740 174.648 176.300 0.146 0.000 0.961 12 R CA -0.620 55.545 56.100 0.109 0.000 0.862 12 R CB 1.338 31.617 30.300 -0.036 0.000 1.144 12 R HN 0.668 nan 8.270 nan 0.000 0.447 13 L N 5.354 126.606 121.223 0.048 0.000 2.457 13 L HA 0.336 4.679 4.340 0.005 0.000 0.266 13 L C 0.650 177.425 176.870 -0.158 0.000 0.979 13 L CA -0.002 54.757 54.840 -0.135 0.000 0.857 13 L CB 1.752 43.512 42.059 -0.499 0.000 1.213 13 L HN 1.141 nan 8.230 nan 0.000 0.418 14 G N 3.089 111.824 108.800 -0.109 0.000 2.557 14 G HA2 -0.312 3.651 3.960 0.005 0.000 0.292 14 G HA3 -0.312 3.651 3.960 0.005 0.000 0.292 14 G C 0.468 175.306 174.900 -0.103 0.000 1.162 14 G CA 0.535 45.582 45.100 -0.089 0.000 0.964 14 G HN 0.635 nan 8.290 nan 0.000 0.541 15 E N 0.969 121.114 120.200 -0.092 0.000 2.624 15 E HA 0.260 4.613 4.350 0.005 0.000 0.210 15 E C 0.335 176.865 176.600 -0.116 0.000 0.997 15 E CA -0.111 56.231 56.400 -0.096 0.000 0.999 15 E CB 0.270 29.976 29.700 0.009 0.000 1.040 15 E HN 0.370 nan 8.360 nan 0.000 0.469 16 K N 0.116 120.443 120.400 -0.120 0.000 2.123 16 K HA 0.415 4.738 4.320 0.005 0.000 0.259 16 K C -1.163 175.460 176.600 0.039 0.000 0.960 16 K CA -0.504 55.837 56.287 0.090 0.000 0.872 16 K CB 1.270 33.926 32.500 0.260 0.000 1.079 16 K HN -0.081 nan 8.250 nan 0.000 0.440 17 Y N 0.905 121.470 120.300 0.441 0.000 2.485 17 Y HA 0.322 4.875 4.550 0.005 0.000 0.345 17 Y C -0.509 175.482 175.900 0.151 0.000 0.998 17 Y CA -1.226 57.100 58.100 0.375 0.000 1.059 17 Y CB 1.240 39.892 38.460 0.321 0.000 1.234 17 Y HN 0.310 nan 8.280 nan 0.000 0.461 18 L N 3.457 124.639 121.223 -0.069 0.000 2.369 18 L HA 0.398 4.741 4.340 0.005 0.000 0.279 18 L C -1.012 175.834 176.870 -0.040 0.000 1.108 18 L CA -0.169 54.340 54.840 -0.553 0.000 0.852 18 L CB -0.488 40.993 42.059 -0.964 0.000 1.169 18 L HN 0.736 nan 8.230 nan 0.000 0.452 19 C N 5.363 124.629 119.300 -0.056 0.000 2.322 19 C HA 0.736 5.199 4.460 0.005 0.000 0.324 19 C C 0.140 175.164 174.990 0.057 0.000 1.284 19 C CA -1.124 57.915 59.018 0.035 0.000 1.606 19 C CB 0.746 28.480 27.740 -0.010 0.000 2.251 19 C HN 0.703 nan 8.230 nan 0.000 0.502 20 V N 1.848 121.753 119.914 -0.015 0.000 2.815 20 V HA 0.699 4.822 4.120 0.005 0.000 0.314 20 V C -0.772 175.036 176.094 -0.477 0.000 1.064 20 V CA -0.468 61.742 62.300 -0.149 0.000 0.952 20 V CB 1.841 33.588 31.823 -0.126 0.000 1.020 20 V HN 0.926 nan 8.190 nan 0.000 0.439 21 Q N 2.416 121.852 119.800 -0.607 0.000 2.397 21 Q HA 0.496 4.839 4.340 0.005 0.000 0.260 21 Q C -0.915 174.838 176.000 -0.411 0.000 1.002 21 Q CA -0.544 54.818 55.803 -0.735 0.000 0.716 21 Q CB 1.477 29.535 28.738 -1.133 0.000 1.258 21 Q HN 0.879 nan 8.270 nan 0.000 0.477 22 R N 2.407 122.706 120.500 -0.334 0.000 2.755 22 R HA 0.582 4.924 4.340 0.005 0.000 0.268 22 R C -0.289 175.562 176.300 -0.748 0.000 1.295 22 R CA 0.045 55.932 56.100 -0.354 0.000 1.379 22 R CB 1.069 31.252 30.300 -0.195 0.000 1.170 22 R HN 0.788 nan 8.270 nan 0.000 0.584 23 G N 0.716 109.012 108.800 -0.840 0.000 2.359 23 G HA2 -0.088 3.875 3.960 0.005 0.000 0.314 23 G HA3 -0.088 3.875 3.960 0.005 0.000 0.314 23 G C -1.941 172.455 174.900 -0.840 0.000 1.364 23 G CA -0.930 43.442 45.100 -1.212 0.000 0.978 23 G HN 0.308 nan 8.290 nan 0.000 0.615 24 Q N -0.065 119.433 119.800 -0.504 0.000 2.337 24 Q HA 0.650 4.993 4.340 0.005 0.000 0.270 24 Q C 0.603 176.655 176.000 0.088 0.000 1.043 24 Q CA -0.220 55.500 55.803 -0.137 0.000 0.794 24 Q CB 1.809 30.384 28.738 -0.270 0.000 1.281 24 Q HN 1.041 nan 8.270 nan 0.000 0.446 25 T N 0.004 114.678 114.554 0.201 0.000 2.788 25 T HA 0.221 4.573 4.350 0.005 0.000 0.280 25 T C 0.943 175.602 174.700 -0.069 0.000 0.984 25 T CA -0.550 61.619 62.100 0.116 0.000 0.972 25 T CB 1.083 70.012 68.868 0.102 0.000 1.039 25 T HN 0.684 nan 8.240 nan 0.000 0.530 26 K N -0.675 119.595 120.400 -0.217 0.000 2.155 26 K HA 0.063 4.386 4.320 0.005 0.000 0.203 26 K C -0.187 176.115 176.600 -0.497 0.000 1.052 26 K CA 0.530 56.550 56.287 -0.446 0.000 0.948 26 K CB -0.120 31.944 32.500 -0.727 0.000 0.728 26 K HN 0.604 nan 8.250 nan 0.000 0.448 27 F N 0.271 120.094 119.950 -0.212 0.000 2.379 27 F HA 0.062 4.592 4.527 0.005 0.000 0.332 27 F C 1.599 177.240 175.800 -0.265 0.000 1.096 27 F CA -0.581 57.208 58.000 -0.353 0.000 1.105 27 F CB 1.489 39.970 39.000 -0.865 0.000 1.189 27 F HN -0.106 nan 8.300 nan 0.000 0.515 28 S N 0.839 116.565 115.700 0.044 0.000 2.603 28 S HA -0.090 4.382 4.470 0.005 0.000 0.220 28 S C 0.675 175.362 174.600 0.145 0.000 0.967 28 S CA 0.352 58.608 58.200 0.094 0.000 0.920 28 S CB -0.921 62.362 63.200 0.137 0.000 0.773 28 S HN 0.745 nan 8.310 nan 0.000 0.529 29 Y N 0.603 120.975 120.300 0.121 0.000 2.527 29 Y HA 0.469 5.022 4.550 0.005 0.000 0.247 29 Y C 0.431 176.355 175.900 0.040 0.000 1.138 29 Y CA -0.409 57.726 58.100 0.058 0.000 1.228 29 Y CB -0.479 37.995 38.460 0.023 0.000 1.252 29 Y HN 0.290 nan 8.280 nan 0.000 0.531 30 T N -0.380 114.064 114.554 -0.184 0.000 2.930 30 T HA 0.811 5.164 4.350 0.005 0.000 0.290 30 T C -0.271 174.424 174.700 -0.007 0.000 1.052 30 T CA -0.157 61.884 62.100 -0.097 0.000 1.017 30 T CB 2.216 70.979 68.868 -0.175 0.000 1.137 30 T HN 0.495 nan 8.240 nan 0.000 0.511 31 S N 0.287 115.993 115.700 0.010 0.000 2.588 31 S HA 0.676 5.149 4.470 0.005 0.000 0.269 31 S C -1.186 173.452 174.600 0.062 0.000 1.157 31 S CA -1.079 57.166 58.200 0.077 0.000 0.824 31 S CB 0.555 63.797 63.200 0.069 0.000 1.126 31 S HN 0.560 nan 8.310 nan 0.000 0.464 32 F N 2.187 122.078 119.950 -0.098 0.000 2.506 32 F HA 0.375 4.904 4.527 0.004 0.000 0.351 32 F C 1.720 177.424 175.800 -0.159 0.000 1.136 32 F CA -0.090 57.834 58.000 -0.127 0.000 1.298 32 F CB 0.540 39.443 39.000 -0.163 0.000 1.145 32 F HN 0.497 nan 8.300 nan 0.000 0.593 33 R N 1.510 121.998 120.500 -0.020 0.000 2.726 33 R HA 0.186 4.529 4.340 0.005 0.000 0.272 33 R C -0.884 175.318 176.300 -0.164 0.000 1.097 33 R CA -0.566 55.505 56.100 -0.049 0.000 1.198 33 R CB 0.343 30.632 30.300 -0.018 0.000 1.114 33 R HN 0.461 nan 8.270 nan 0.000 0.550 34 Y N 0.552 120.623 120.300 -0.381 0.000 2.326 34 Y HA 0.135 4.688 4.550 0.006 0.000 0.324 34 Y C 0.695 176.350 175.900 -0.408 0.000 1.291 34 Y CA 0.240 57.964 58.100 -0.626 0.000 1.348 34 Y CB 0.976 38.669 38.460 -1.279 0.000 1.294 34 Y HN 0.592 nan 8.280 nan 0.000 0.525 35 E N -0.047 120.038 120.200 -0.190 0.000 2.439 35 E HA 0.413 4.765 4.350 0.005 0.000 0.279 35 E C -2.057 174.539 176.600 -0.007 0.000 1.077 35 E CA -0.924 55.525 56.400 0.082 0.000 0.849 35 E CB 1.180 30.932 29.700 0.087 0.000 1.408 35 E HN 0.329 nan 8.360 nan 0.000 0.457 36 F N 1.141 121.278 119.950 0.311 0.000 2.399 36 F HA 0.424 4.954 4.527 0.004 0.000 0.334 36 F C -1.861 174.003 175.800 0.107 0.000 1.097 36 F CA -1.961 56.156 58.000 0.195 0.000 1.076 36 F CB 1.243 40.327 39.000 0.140 0.000 1.162 36 F HN 0.218 nan 8.300 nan 0.000 0.495 37 P HA 0.422 nan 4.420 nan 0.000 0.272 37 P C -0.133 177.251 177.300 0.140 0.000 1.223 37 P CA 0.052 63.232 63.100 0.134 0.000 0.784 37 P CB 1.327 33.076 31.700 0.081 0.000 0.923 38 G N -0.477 108.385 108.800 0.104 0.000 2.345 38 G HA2 0.512 4.475 3.960 0.005 0.000 0.285 38 G HA3 0.512 4.475 3.960 0.005 0.000 0.285 38 G C -0.983 173.966 174.900 0.083 0.000 1.297 38 G CA 0.077 45.236 45.100 0.098 0.000 0.875 38 G HN 0.810 nan 8.290 nan 0.000 0.506 39 G N -1.170 107.681 108.800 0.085 0.000 2.450 39 G HA2 0.580 4.543 3.960 0.005 0.000 0.273 39 G HA3 0.580 4.543 3.960 0.005 0.000 0.273 39 G C -1.384 173.565 174.900 0.083 0.000 1.221 39 G CA -0.484 44.660 45.100 0.075 0.000 0.900 39 G HN 0.665 nan 8.290 nan 0.000 0.483 40 K N -0.303 120.141 120.400 0.073 0.000 2.185 40 K HA 0.550 4.873 4.320 0.005 0.000 0.271 40 K C -0.216 176.426 176.600 0.070 0.000 1.013 40 K CA -0.372 55.963 56.287 0.081 0.000 0.943 40 K CB 1.903 34.448 32.500 0.076 0.000 0.998 40 K HN 0.217 nan 8.250 nan 0.000 0.468 41 V N 3.304 123.265 119.914 0.078 0.000 2.408 41 V HA 0.067 4.190 4.120 0.005 0.000 0.267 41 V C 0.232 176.354 176.094 0.047 0.000 1.047 41 V CA -0.352 61.980 62.300 0.054 0.000 0.937 41 V CB 0.445 32.301 31.823 0.055 0.000 0.999 41 V HN 0.682 nan 8.190 nan 0.000 0.472 42 E N 3.095 123.314 120.200 0.032 0.000 2.345 42 E HA 0.266 4.619 4.350 0.005 0.000 0.259 42 E C -0.068 176.545 176.600 0.022 0.000 1.117 42 E CA -0.596 55.822 56.400 0.030 0.000 0.913 42 E CB 1.121 30.835 29.700 0.024 0.000 1.057 42 E HN 0.623 nan 8.360 nan 0.000 0.432 43 E N -0.056 120.157 120.200 0.022 0.000 2.384 43 E HA 0.094 4.447 4.350 0.005 0.000 0.266 43 E C 0.510 177.116 176.600 0.010 0.000 1.012 43 E CA 0.623 57.034 56.400 0.017 0.000 0.901 43 E CB 0.759 30.470 29.700 0.019 0.000 0.967 43 E HN 0.819 nan 8.360 nan 0.000 0.435 44 G N 3.442 112.246 108.800 0.006 0.000 2.176 44 G HA2 -0.275 3.688 3.960 0.005 0.000 0.253 44 G HA3 -0.275 3.688 3.960 0.005 0.000 0.253 44 G C 0.061 174.957 174.900 -0.005 0.000 0.979 44 G CA 0.097 45.197 45.100 0.001 0.000 0.641 44 G HN 0.543 nan 8.290 nan 0.000 0.530 45 E N 0.898 121.094 120.200 -0.007 0.000 2.204 45 E HA 0.548 4.901 4.350 0.005 0.000 0.276 45 E C 0.685 177.268 176.600 -0.028 0.000 0.974 45 E CA 0.014 56.403 56.400 -0.018 0.000 0.815 45 E CB 1.372 31.063 29.700 -0.016 0.000 1.119 45 E HN 0.438 nan 8.360 nan 0.000 0.393 46 S N 1.972 117.646 115.700 -0.044 0.000 2.624 46 S HA 0.169 4.642 4.470 0.005 0.000 0.263 46 S C 1.225 175.768 174.600 -0.095 0.000 1.287 46 S CA -0.618 57.544 58.200 -0.063 0.000 0.990 46 S CB 0.558 63.717 63.200 -0.068 0.000 0.950 46 S HN 0.541 nan 8.310 nan 0.000 0.561 47 L N 0.432 121.581 121.223 -0.124 0.000 2.083 47 L HA -0.151 4.192 4.340 0.005 0.000 0.209 47 L C 2.855 179.527 176.870 -0.330 0.000 1.083 47 L CA 1.342 56.084 54.840 -0.164 0.000 0.752 47 L CB -0.723 41.275 42.059 -0.103 0.000 0.899 47 L HN 0.688 nan 8.230 nan 0.000 0.433 48 Q N 0.077 119.622 119.800 -0.426 0.000 2.083 48 Q HA -0.199 4.144 4.340 0.005 0.000 0.198 48 Q C 2.125 177.967 176.000 -0.263 0.000 0.969 48 Q CA 1.632 57.140 55.803 -0.491 0.000 0.838 48 Q CB -0.135 28.362 28.738 -0.402 0.000 0.900 48 Q HN 0.600 nan 8.270 nan 0.000 0.436 49 E N -0.055 120.044 120.200 -0.169 0.000 2.208 49 E HA -0.080 4.273 4.350 0.005 0.000 0.193 49 E C 1.757 178.310 176.600 -0.079 0.000 0.988 49 E CA 0.916 57.254 56.400 -0.103 0.000 0.828 49 E CB -0.146 29.512 29.700 -0.071 0.000 0.763 49 E HN 0.264 nan 8.360 nan 0.000 0.478 50 A N 1.548 124.319 122.820 -0.081 0.000 1.898 50 A HA -0.078 4.245 4.320 0.005 0.000 0.216 50 A C 2.182 179.741 177.584 -0.040 0.000 1.181 50 A CA 1.079 53.090 52.037 -0.043 0.000 0.620 50 A CB -0.522 18.463 19.000 -0.026 0.000 0.819 50 A HN 0.312 nan 8.150 nan 0.000 0.442 51 L N -0.188 120.986 121.223 -0.082 0.000 2.005 51 L HA -0.177 4.166 4.340 0.005 0.000 0.207 51 L C 2.485 179.322 176.870 -0.055 0.000 1.072 51 L CA 2.585 57.385 54.840 -0.066 0.000 0.744 51 L CB -0.972 41.005 42.059 -0.136 0.000 0.895 51 L HN 0.576 nan 8.230 nan 0.000 0.433 52 Q N -0.677 119.073 119.800 -0.083 0.000 2.077 52 Q HA -0.294 4.049 4.340 0.005 0.000 0.206 52 Q C 2.493 178.479 176.000 -0.023 0.000 0.989 52 Q CA 2.143 57.911 55.803 -0.058 0.000 0.853 52 Q CB -0.213 28.485 28.738 -0.068 0.000 0.907 52 Q HN 0.483 nan 8.270 nan 0.000 0.418 53 R N 0.138 120.626 120.500 -0.020 0.000 2.073 53 R HA -0.212 4.131 4.340 0.005 0.000 0.234 53 R C 1.978 178.286 176.300 0.014 0.000 1.134 53 R CA 1.875 57.975 56.100 -0.001 0.000 0.952 53 R CB -0.126 30.172 30.300 -0.003 0.000 0.850 53 R HN 0.181 nan 8.270 nan 0.000 0.433 54 E N 0.221 120.429 120.200 0.013 0.000 2.110 54 E HA -0.134 4.218 4.350 0.005 0.000 0.193 54 E C 1.826 178.449 176.600 0.039 0.000 0.988 54 E CA 1.178 57.595 56.400 0.027 0.000 0.804 54 E CB 0.023 29.742 29.700 0.032 0.000 0.745 54 E HN 0.295 nan 8.360 nan 0.000 0.458 55 I N 0.288 120.881 120.570 0.038 0.000 2.252 55 I HA -0.205 3.968 4.170 0.005 0.000 0.245 55 I C 2.160 178.335 176.117 0.098 0.000 1.102 55 I CA 1.152 62.491 61.300 0.065 0.000 1.385 55 I CB -0.944 37.077 38.000 0.035 0.000 1.064 55 I HN 0.304 nan 8.210 nan 0.000 0.414 56 M N 0.600 120.245 119.600 0.074 0.000 2.213 56 M HA -0.189 4.294 4.480 0.005 0.000 0.263 56 M C 2.177 178.520 176.300 0.072 0.000 1.062 56 M CA 1.557 56.908 55.300 0.084 0.000 1.105 56 M CB -0.703 31.931 32.600 0.056 0.000 1.385 56 M HN 0.451 nan 8.290 nan 0.000 0.417 57 E N 0.028 120.259 120.200 0.053 0.000 2.122 57 E HA -0.167 4.186 4.350 0.005 0.000 0.190 57 E C 1.570 178.195 176.600 0.041 0.000 0.977 57 E CA 1.091 57.516 56.400 0.041 0.000 0.820 57 E CB -0.441 29.277 29.700 0.030 0.000 0.770 57 E HN 0.697 nan 8.360 nan 0.000 0.462 58 E N 0.523 120.751 120.200 0.046 0.000 2.170 58 E HA -0.044 4.308 4.350 0.005 0.000 0.191 58 E C 1.838 178.469 176.600 0.052 0.000 0.981 58 E CA 0.668 57.091 56.400 0.037 0.000 0.830 58 E CB -0.011 29.705 29.700 0.027 0.000 0.775 58 E HN 0.286 nan 8.360 nan 0.000 0.470 59 M N 0.343 119.996 119.600 0.088 0.000 2.289 59 M HA 0.126 4.609 4.480 0.005 0.000 0.335 59 M C -0.615 175.777 176.300 0.154 0.000 0.961 59 M CA -0.096 55.277 55.300 0.121 0.000 1.018 59 M CB 0.985 33.669 32.600 0.139 0.000 1.678 59 M HN -0.152 nan 8.290 nan 0.000 0.589 60 D N 1.215 121.698 120.400 0.138 0.000 2.751 60 D HA -0.248 4.395 4.640 0.005 0.000 0.233 60 D C -0.951 175.493 176.300 0.240 0.000 1.149 60 D CA 1.191 55.277 54.000 0.142 0.000 0.682 60 D CB -1.196 39.660 40.800 0.093 0.000 1.068 60 D HN 0.547 nan 8.370 nan 0.000 0.429 61 Y N -0.079 120.280 120.300 0.099 0.000 2.345 61 Y HA 0.367 4.919 4.550 0.004 0.000 0.331 61 Y C 0.225 176.177 175.900 0.087 0.000 0.959 61 Y CA -1.159 57.015 58.100 0.123 0.000 1.204 61 Y CB 0.972 39.508 38.460 0.128 0.000 1.135 61 Y HN -0.276 nan 8.280 nan 0.000 0.477 62 V N 7.837 127.890 119.914 0.231 0.000 2.439 62 V HA 0.102 4.225 4.120 0.005 0.000 0.271 62 V C -0.046 175.980 176.094 -0.113 0.000 1.040 62 V CA 0.209 62.541 62.300 0.053 0.000 1.002 62 V CB 0.541 32.413 31.823 0.082 0.000 1.000 62 V HN 0.541 nan 8.190 nan 0.000 0.477 63 I N 3.690 124.181 120.570 -0.132 0.000 2.785 63 I HA 0.512 4.685 4.170 0.005 0.000 0.302 63 I C -0.280 175.790 176.117 -0.077 0.000 1.069 63 I CA -0.315 60.877 61.300 -0.181 0.000 1.045 63 I CB 2.392 40.240 38.000 -0.254 0.000 1.236 63 I HN 0.486 nan 8.210 nan 0.000 0.429 64 E N 4.619 124.800 120.200 -0.032 0.000 2.133 64 E HA 0.359 4.712 4.350 0.005 0.000 0.274 64 E C -1.177 175.427 176.600 0.008 0.000 0.930 64 E CA -0.555 55.862 56.400 0.027 0.000 0.770 64 E CB 1.960 31.732 29.700 0.120 0.000 1.104 64 E HN 0.243 nan 8.360 nan 0.000 0.403 65 V N 3.372 123.261 119.914 -0.042 0.000 2.455 65 V HA 0.333 4.456 4.120 0.005 0.000 0.273 65 V C 0.996 177.097 176.094 0.012 0.000 1.045 65 V CA -0.025 62.221 62.300 -0.090 0.000 0.976 65 V CB 0.981 32.661 31.823 -0.239 0.000 0.993 65 V HN 0.754 nan 8.190 nan 0.000 0.475 66 G N 3.844 112.687 108.800 0.072 0.000 3.075 66 G HA2 0.320 4.283 3.960 0.005 0.000 0.156 66 G HA3 0.320 4.283 3.960 0.005 0.000 0.156 66 G C -0.095 174.945 174.900 0.233 0.000 1.403 66 G CA -0.422 44.808 45.100 0.216 0.000 1.033 66 G HN 0.542 nan 8.290 nan 0.000 0.589 67 E N 0.829 121.156 120.200 0.211 0.000 2.383 67 E HA 0.119 4.472 4.350 0.005 0.000 0.264 67 E C -0.047 176.640 176.600 0.145 0.000 1.050 67 E CA -0.178 56.326 56.400 0.173 0.000 0.896 67 E CB 1.449 31.209 29.700 0.101 0.000 0.982 67 E HN 0.317 nan 8.360 nan 0.000 0.424 68 K N 3.013 123.426 120.400 0.021 0.000 2.416 68 K HA 0.016 4.338 4.320 0.005 0.000 0.283 68 K C 0.902 177.363 176.600 -0.233 0.000 1.037 68 K CA -0.043 56.015 56.287 -0.381 0.000 0.995 68 K CB 0.347 32.557 32.500 -0.483 0.000 0.938 68 K HN 0.438 nan 8.250 nan 0.000 0.475 69 L N 4.735 125.796 121.223 -0.270 0.000 2.168 69 L HA 0.108 4.451 4.340 0.005 0.000 0.203 69 L C 0.457 177.214 176.870 -0.188 0.000 1.078 69 L CA 0.382 55.110 54.840 -0.187 0.000 0.780 69 L CB -0.014 41.929 42.059 -0.194 0.000 0.939 69 L HN 0.652 nan 8.230 nan 0.000 0.451 70 L N -5.161 115.921 121.223 -0.235 0.000 2.775 70 L HA 0.571 4.914 4.340 0.005 0.000 0.263 70 L C -1.258 175.486 176.870 -0.210 0.000 1.017 70 L CA -0.784 53.943 54.840 -0.189 0.000 0.891 70 L CB 2.071 44.034 42.059 -0.160 0.000 1.482 70 L HN -0.413 nan 8.230 nan 0.000 0.410 71 T N 0.968 115.420 114.554 -0.170 0.000 2.841 71 T HA 0.673 5.026 4.350 0.005 0.000 0.285 71 T C -0.750 173.819 174.700 -0.219 0.000 0.991 71 T CA -0.507 61.452 62.100 -0.234 0.000 0.966 71 T CB 1.929 70.706 68.868 -0.153 0.000 0.962 71 T HN 0.489 nan 8.240 nan 0.000 0.438 72 V N 4.576 124.310 119.914 -0.300 0.000 2.384 72 V HA 0.400 4.523 4.120 0.005 0.000 0.287 72 V C -0.257 175.631 176.094 -0.343 0.000 1.020 72 V CA -0.870 61.283 62.300 -0.245 0.000 0.850 72 V CB 0.989 32.721 31.823 -0.152 0.000 0.987 72 V HN 0.840 nan 8.190 nan 0.000 0.436 73 H N 3.247 122.155 119.070 -0.271 0.000 2.457 73 H HA 0.569 5.128 4.556 0.005 0.000 0.335 73 H C -1.013 174.066 175.328 -0.414 0.000 1.115 73 H CA -0.406 55.506 56.048 -0.226 0.000 1.219 73 H CB 1.883 31.542 29.762 -0.171 0.000 1.471 73 H HN 0.703 nan 8.280 nan 0.000 0.491 74 H N 0.322 119.314 119.070 -0.129 0.000 2.495 74 H HA 0.186 4.745 4.556 0.005 0.000 0.348 74 H C 0.201 175.329 175.328 -0.332 0.000 1.113 74 H CA -0.639 55.185 56.048 -0.374 0.000 1.195 74 H CB 1.452 30.802 29.762 -0.686 0.000 1.521 74 H HN 0.551 nan 8.280 nan 0.000 0.509 75 T N 0.167 114.577 114.554 -0.239 0.000 3.256 75 T HA 0.280 4.633 4.350 0.005 0.000 0.249 75 T C -0.257 174.442 174.700 -0.001 0.000 0.975 75 T CA -0.660 61.383 62.100 -0.094 0.000 1.011 75 T CB -1.109 67.725 68.868 -0.056 0.000 1.127 75 T HN 0.407 nan 8.240 nan 0.000 0.543 76 Y N 1.548 121.918 120.300 0.118 0.000 2.511 76 Y HA 0.197 4.750 4.550 0.004 0.000 0.332 76 Y C -0.935 175.014 175.900 0.081 0.000 1.177 76 Y CA -2.542 55.620 58.100 0.103 0.000 1.422 76 Y CB 0.434 38.973 38.460 0.131 0.000 1.271 76 Y HN 0.217 nan 8.280 nan 0.000 0.550 77 P HA -0.159 nan 4.420 nan 0.000 0.216 77 P C 0.384 177.765 177.300 0.135 0.000 1.150 77 P CA 1.523 64.705 63.100 0.136 0.000 0.837 77 P CB 0.294 32.055 31.700 0.103 0.000 0.786 78 D N -3.038 117.465 120.400 0.172 0.000 2.346 78 D HA 0.167 4.810 4.640 0.005 0.000 0.206 78 D C -0.066 176.404 176.300 0.285 0.000 1.001 78 D CA 0.485 54.589 54.000 0.173 0.000 0.871 78 D CB 0.150 41.028 40.800 0.129 0.000 0.943 78 D HN 0.113 nan 8.370 nan 0.000 0.518 79 F N 0.452 120.480 119.950 0.129 0.000 2.650 79 F HA 0.248 4.776 4.527 0.002 0.000 0.310 79 F C -1.149 174.751 175.800 0.166 0.000 1.112 79 F CA -0.872 57.206 58.000 0.130 0.000 0.986 79 F CB 1.760 40.826 39.000 0.110 0.000 1.285 79 F HN -0.416 nan 8.300 nan 0.000 0.440 80 E N 5.659 125.613 120.200 -0.410 0.000 2.134 80 E HA 0.558 4.911 4.350 0.005 0.000 0.278 80 E C -1.243 175.286 176.600 -0.117 0.000 0.959 80 E CA -0.487 55.797 56.400 -0.193 0.000 0.783 80 E CB 1.514 31.089 29.700 -0.209 0.000 1.095 80 E HN 0.452 nan 8.360 nan 0.000 0.399 81 I N 2.312 122.926 120.570 0.074 0.000 2.466 81 I HA 0.262 4.434 4.170 0.005 0.000 0.289 81 I C -0.446 175.708 176.117 0.062 0.000 1.026 81 I CA -0.528 60.840 61.300 0.113 0.000 1.078 81 I CB 2.313 40.393 38.000 0.133 0.000 1.249 81 I HN 0.258 nan 8.210 nan 0.000 0.429 82 T N 6.572 121.112 114.554 -0.022 0.000 2.812 82 T HA 0.524 4.877 4.350 0.005 0.000 0.282 82 T C -0.531 174.005 174.700 -0.273 0.000 0.990 82 T CA -0.469 61.480 62.100 -0.251 0.000 0.960 82 T CB 1.511 70.162 68.868 -0.362 0.000 0.948 82 T HN 0.465 nan 8.240 nan 0.000 0.438 83 M N 3.976 123.372 119.600 -0.341 0.000 2.268 83 M HA 0.368 4.851 4.480 0.005 0.000 0.344 83 M C -1.036 174.994 176.300 -0.451 0.000 1.106 83 M CA -0.579 54.582 55.300 -0.232 0.000 1.010 83 M CB 0.787 33.358 32.600 -0.049 0.000 1.649 83 M HN 0.619 nan 8.290 nan 0.000 0.443 84 H N 3.493 122.539 119.070 -0.040 0.000 2.646 84 H HA 0.533 5.091 4.556 0.004 0.000 0.328 84 H C -0.985 174.271 175.328 -0.120 0.000 0.998 84 H CA -0.672 55.301 56.048 -0.125 0.000 1.225 84 H CB 1.293 31.052 29.762 -0.004 0.000 1.457 84 H HN 0.781 nan 8.280 nan 0.000 0.505 85 A N 4.414 127.128 122.820 -0.177 0.000 2.276 85 A HA 0.595 4.918 4.320 0.005 0.000 0.316 85 A C -0.953 176.435 177.584 -0.327 0.000 1.229 85 A CA -0.429 51.510 52.037 -0.163 0.000 0.851 85 A CB 0.159 19.036 19.000 -0.205 0.000 1.165 85 A HN 0.497 nan 8.150 nan 0.000 0.513 86 F N 1.314 121.216 119.950 -0.080 0.000 2.520 86 F HA 0.456 4.985 4.527 0.005 0.000 0.322 86 F C 0.128 175.853 175.800 -0.124 0.000 1.103 86 F CA -0.578 57.375 58.000 -0.079 0.000 0.926 86 F CB 1.970 40.937 39.000 -0.056 0.000 1.154 86 F HN 0.489 nan 8.300 nan 0.000 0.453 87 L N 3.413 124.667 121.223 0.051 0.000 2.367 87 L HA 0.417 4.760 4.340 0.005 0.000 0.275 87 L C -0.977 175.761 176.870 -0.220 0.000 1.129 87 L CA 0.168 54.974 54.840 -0.056 0.000 0.839 87 L CB 0.106 42.158 42.059 -0.011 0.000 1.133 87 L HN 0.718 nan 8.230 nan 0.000 0.453 88 C N 2.541 121.650 119.300 -0.319 0.000 2.707 88 C HA 0.603 5.065 4.460 0.005 0.000 0.313 88 C C -0.871 173.793 174.990 -0.543 0.000 1.209 88 C CA -0.814 57.937 59.018 -0.445 0.000 1.635 88 C CB 1.354 28.990 27.740 -0.173 0.000 2.206 88 C HN 0.783 nan 8.230 nan 0.000 0.485 89 H N 0.130 119.208 119.070 0.013 0.000 2.609 89 H HA 0.472 5.031 4.556 0.005 0.000 0.344 89 H C -2.805 172.502 175.328 -0.034 0.000 1.040 89 H CA -1.804 54.253 56.048 0.015 0.000 1.216 89 H CB 0.589 30.360 29.762 0.015 0.000 1.529 89 H HN 0.347 nan 8.280 nan 0.000 0.519 90 P HA -0.046 nan 4.420 nan 0.000 0.271 90 P C 0.383 177.708 177.300 0.042 0.000 1.216 90 P CA -0.136 62.947 63.100 -0.029 0.000 0.771 90 P CB 1.348 33.134 31.700 0.143 0.000 0.864 91 V N 2.535 122.458 119.914 0.014 0.000 2.627 91 V HA 0.182 4.305 4.120 0.005 0.000 0.239 91 V C 1.407 177.562 176.094 0.102 0.000 1.077 91 V CA 1.160 63.491 62.300 0.052 0.000 1.103 91 V CB -1.365 30.478 31.823 0.034 0.000 0.802 91 V HN 0.636 nan 8.190 nan 0.000 0.482 92 G N -0.353 108.537 108.800 0.149 0.000 2.569 92 G HA2 0.306 4.269 3.960 0.005 0.000 0.249 92 G HA3 0.306 4.269 3.960 0.005 0.000 0.249 92 G C 0.122 175.221 174.900 0.332 0.000 1.216 92 G CA -0.165 45.073 45.100 0.231 0.000 0.845 92 G HN 0.389 nan 8.290 nan 0.000 0.568 93 Q N -0.730 119.208 119.800 0.230 0.000 2.179 93 Q HA 0.115 4.458 4.340 0.005 0.000 0.213 93 Q C 0.418 176.483 176.000 0.108 0.000 0.833 93 Q CA -0.015 55.899 55.803 0.185 0.000 0.990 93 Q CB 0.752 29.546 28.738 0.094 0.000 1.132 93 Q HN 0.709 nan 8.270 nan 0.000 0.493 94 R N -0.410 120.150 120.500 0.100 0.000 2.621 94 R HA 0.481 4.824 4.340 0.005 0.000 0.284 94 R C -1.328 174.905 176.300 -0.111 0.000 0.998 94 R CA -0.799 55.260 56.100 -0.069 0.000 0.895 94 R CB 0.771 31.029 30.300 -0.069 0.000 1.195 94 R HN -0.076 nan 8.270 nan 0.000 0.450 95 Y N -0.448 119.666 120.300 -0.310 0.000 2.524 95 Y HA 0.805 5.358 4.550 0.004 0.000 0.344 95 Y C -1.153 174.654 175.900 -0.155 0.000 1.012 95 Y CA -1.600 56.290 58.100 -0.350 0.000 1.068 95 Y CB 1.681 39.702 38.460 -0.732 0.000 1.249 95 Y HN 0.250 nan 8.280 nan 0.000 0.468 96 V N 4.211 124.162 119.914 0.061 0.000 2.444 96 V HA 0.367 4.490 4.120 0.005 0.000 0.294 96 V C -0.411 175.724 176.094 0.068 0.000 1.022 96 V CA -0.885 61.427 62.300 0.020 0.000 0.850 96 V CB 1.390 33.217 31.823 0.007 0.000 0.992 96 V HN 0.715 nan 8.190 nan 0.000 0.426 97 L N 5.940 127.192 121.223 0.048 0.000 2.264 97 L HA 0.535 4.878 4.340 0.005 0.000 0.289 97 L C 0.492 177.351 176.870 -0.019 0.000 1.044 97 L CA -0.733 54.125 54.840 0.031 0.000 0.807 97 L CB 0.969 43.051 42.059 0.039 0.000 1.192 97 L HN 0.532 nan 8.230 nan 0.000 0.425 98 K N 2.046 122.430 120.400 -0.028 0.000 2.386 98 K HA 0.229 4.552 4.320 0.005 0.000 0.249 98 K C 0.056 176.601 176.600 -0.092 0.000 1.055 98 K CA -0.635 55.623 56.287 -0.049 0.000 0.930 98 K CB 0.454 32.935 32.500 -0.033 0.000 1.230 98 K HN 0.463 nan 8.250 nan 0.000 0.507 99 E N 0.935 121.065 120.200 -0.117 0.000 2.465 99 E HA -0.079 4.274 4.350 0.005 0.000 0.260 99 E C -0.522 175.954 176.600 -0.206 0.000 0.980 99 E CA 0.654 56.900 56.400 -0.257 0.000 0.927 99 E CB -0.195 29.367 29.700 -0.230 0.000 0.934 99 E HN 0.510 nan 8.360 nan 0.000 0.459 100 H N -0.401 118.606 119.070 -0.104 0.000 2.992 100 H HA -0.188 4.371 4.556 0.004 0.000 0.266 100 H C -0.554 174.658 175.328 -0.193 0.000 1.200 100 H CA 0.543 56.503 56.048 -0.147 0.000 1.135 100 H CB -1.737 27.919 29.762 -0.176 0.000 1.282 100 H HN 0.380 nan 8.280 nan 0.000 0.351 101 I N 0.591 121.101 120.570 -0.101 0.000 2.378 101 I HA 0.615 4.788 4.170 0.005 0.000 0.291 101 I C 0.341 176.400 176.117 -0.096 0.000 0.992 101 I CA -0.457 60.769 61.300 -0.124 0.000 1.154 101 I CB 1.620 39.559 38.000 -0.101 0.000 1.315 101 I HN 0.322 nan 8.210 nan 0.000 0.448 102 A N 5.146 127.892 122.820 -0.124 0.000 2.355 102 A HA 0.981 5.304 4.320 0.005 0.000 0.324 102 A C -0.852 176.703 177.584 -0.049 0.000 1.117 102 A CA -0.534 51.466 52.037 -0.063 0.000 0.785 102 A CB 1.602 20.575 19.000 -0.046 0.000 1.254 102 A HN 0.792 nan 8.150 nan 0.000 0.453 103 A N 1.268 124.112 122.820 0.040 0.000 2.486 103 A HA 0.727 5.049 4.320 0.005 0.000 0.300 103 A C -0.970 176.652 177.584 0.065 0.000 1.048 103 A CA -0.477 51.579 52.037 0.032 0.000 0.696 103 A CB 1.330 20.293 19.000 -0.061 0.000 1.278 103 A HN 0.817 nan 8.150 nan 0.000 0.405 104 Q N 0.299 120.110 119.800 0.017 0.000 2.397 104 Q HA 0.414 4.756 4.340 0.005 0.000 0.275 104 Q C -1.808 174.162 176.000 -0.050 0.000 1.090 104 Q CA -0.304 55.518 55.803 0.032 0.000 0.809 104 Q CB 2.520 31.271 28.738 0.023 0.000 1.362 104 Q HN 0.733 nan 8.270 nan 0.000 0.431 105 W N 3.153 124.531 121.300 0.131 0.000 2.308 105 W HA 0.493 5.156 4.660 0.005 0.000 0.311 105 W C -0.685 175.906 176.519 0.121 0.000 1.088 105 W CA -0.165 57.263 57.345 0.139 0.000 1.309 105 W CB 0.594 30.131 29.460 0.129 0.000 1.229 105 W HN 0.271 nan 8.180 nan 0.000 0.427 106 L N 3.594 125.030 121.223 0.354 0.000 2.381 106 L HA 0.468 4.811 4.340 0.005 0.000 0.268 106 L C 0.596 177.662 176.870 0.326 0.000 0.997 106 L CA -1.095 53.907 54.840 0.270 0.000 0.818 106 L CB 2.038 44.206 42.059 0.182 0.000 1.310 106 L HN 0.388 nan 8.230 nan 0.000 0.416 107 S N -1.094 114.754 115.700 0.246 0.000 2.600 107 S HA 0.048 4.521 4.470 0.005 0.000 0.265 107 S C 1.282 176.039 174.600 0.262 0.000 1.325 107 S CA 0.091 58.441 58.200 0.250 0.000 1.002 107 S CB 1.204 64.501 63.200 0.162 0.000 0.921 107 S HN 0.837 nan 8.310 nan 0.000 0.554 108 T N -0.874 113.832 114.554 0.255 0.000 2.803 108 T HA -0.218 4.135 4.350 0.005 0.000 0.269 108 T C 1.789 176.559 174.700 0.117 0.000 1.052 108 T CA 1.281 63.476 62.100 0.159 0.000 1.136 108 T CB -0.507 68.427 68.868 0.110 0.000 0.864 108 T HN 0.732 nan 8.240 nan 0.000 0.467 109 R N 1.284 121.851 120.500 0.111 0.000 2.075 109 R HA -0.064 4.279 4.340 0.005 0.000 0.232 109 R C 2.298 178.652 176.300 0.090 0.000 1.126 109 R CA 1.708 57.859 56.100 0.086 0.000 0.963 109 R CB -0.252 30.091 30.300 0.073 0.000 0.858 109 R HN 0.573 nan 8.270 nan 0.000 0.435 110 E N 0.158 120.420 120.200 0.104 0.000 2.152 110 E HA -0.125 4.228 4.350 0.005 0.000 0.192 110 E C 2.048 178.711 176.600 0.105 0.000 0.983 110 E CA 1.239 57.692 56.400 0.088 0.000 0.818 110 E CB -0.025 29.727 29.700 0.087 0.000 0.758 110 E HN 0.360 nan 8.360 nan 0.000 0.467 111 M N 0.205 119.909 119.600 0.174 0.000 2.279 111 M HA -0.128 4.355 4.480 0.005 0.000 0.264 111 M C 2.215 178.717 176.300 0.336 0.000 1.062 111 M CA 1.079 56.563 55.300 0.306 0.000 1.099 111 M CB -0.007 32.789 32.600 0.327 0.000 1.394 111 M HN 0.115 nan 8.290 nan 0.000 0.426 112 A N 0.038 122.966 122.820 0.180 0.000 2.119 112 A HA -0.025 4.298 4.320 0.005 0.000 0.217 112 A C 1.956 179.612 177.584 0.121 0.000 1.153 112 A CA 0.918 53.041 52.037 0.144 0.000 0.692 112 A CB -0.732 18.318 19.000 0.083 0.000 0.799 112 A HN 0.481 nan 8.150 nan 0.000 0.458 113 I N -0.246 120.376 120.570 0.086 0.000 2.439 113 I HA -0.068 4.104 4.170 0.005 0.000 0.251 113 I C 0.683 176.800 176.117 -0.000 0.000 1.139 113 I CA 0.284 61.604 61.300 0.034 0.000 1.438 113 I CB -0.169 37.835 38.000 0.008 0.000 1.085 113 I HN 0.217 nan 8.210 nan 0.000 0.427 114 L N 0.479 121.681 121.223 -0.035 0.000 2.475 114 L HA 0.142 4.485 4.340 0.005 0.000 0.253 114 L C -0.476 176.341 176.870 -0.088 0.000 1.198 114 L CA -0.290 54.428 54.840 -0.203 0.000 0.814 114 L CB 0.208 41.887 42.059 -0.634 0.000 1.134 114 L HN -0.051 nan 8.230 nan 0.000 0.478 115 D N -0.008 120.315 120.400 -0.130 0.000 2.274 115 D HA 0.307 4.950 4.640 0.005 0.000 0.239 115 D C -1.143 175.098 176.300 -0.099 0.000 1.104 115 D CA 0.035 54.022 54.000 -0.023 0.000 0.840 115 D CB 0.665 41.469 40.800 0.007 0.000 1.100 115 D HN 0.159 nan 8.370 nan 0.000 0.477 116 W N 1.772 123.096 121.300 0.039 0.000 2.551 116 W HA 0.603 5.266 4.660 0.004 0.000 0.330 116 W C 0.293 176.827 176.519 0.025 0.000 1.063 116 W CA -1.133 56.230 57.345 0.029 0.000 1.222 116 W CB 1.115 30.574 29.460 -0.001 0.000 1.349 116 W HN 0.329 nan 8.180 nan 0.000 0.536 117 A N 2.586 125.566 122.820 0.266 0.000 2.540 117 A HA 0.006 4.329 4.320 0.005 0.000 0.239 117 A C 1.400 179.092 177.584 0.180 0.000 1.061 117 A CA 0.006 52.143 52.037 0.167 0.000 0.758 117 A CB 0.432 19.517 19.000 0.141 0.000 0.991 117 A HN 0.777 nan 8.150 nan 0.000 0.502 118 E N 2.063 122.337 120.200 0.123 0.000 2.130 118 E HA -0.258 4.095 4.350 0.005 0.000 0.196 118 E C 2.210 178.890 176.600 0.134 0.000 0.998 118 E CA 1.749 58.219 56.400 0.117 0.000 0.806 118 E CB -0.421 29.333 29.700 0.090 0.000 0.738 118 E HN 0.824 nan 8.360 nan 0.000 0.459 119 A N 0.881 123.783 122.820 0.136 0.000 2.066 119 A HA -0.146 4.177 4.320 0.005 0.000 0.218 119 A C 1.470 179.147 177.584 0.154 0.000 1.157 119 A CA 1.560 53.688 52.037 0.152 0.000 0.670 119 A CB -0.171 18.898 19.000 0.114 0.000 0.804 119 A HN 0.078 nan 8.150 nan 0.000 0.453 120 D N -0.882 119.624 120.400 0.176 0.000 2.346 120 D HA 0.050 4.693 4.640 0.005 0.000 0.206 120 D C 1.797 178.153 176.300 0.094 0.000 1.001 120 D CA 0.452 54.575 54.000 0.204 0.000 0.871 120 D CB 0.073 41.067 40.800 0.323 0.000 0.943 120 D HN 0.366 nan 8.370 nan 0.000 0.518 121 K N 0.745 121.190 120.400 0.075 0.000 2.074 121 K HA -0.137 4.185 4.320 0.005 0.000 0.209 121 K C -0.789 175.777 176.600 -0.057 0.000 1.048 121 K CA 1.232 57.512 56.287 -0.012 0.000 0.926 121 K CB -0.922 31.605 32.500 0.044 0.000 0.713 121 K HN 0.209 nan 8.250 nan 0.000 0.444 122 P HA -0.143 nan 4.420 nan 0.000 0.218 122 P C 1.209 178.450 177.300 -0.098 0.000 1.148 122 P CA 1.199 64.263 63.100 -0.059 0.000 0.822 122 P CB -0.035 31.635 31.700 -0.050 0.000 0.784 123 I N -1.377 119.140 120.570 -0.090 0.000 2.252 123 I HA -0.187 3.986 4.170 0.005 0.000 0.245 123 I C 2.191 178.178 176.117 -0.217 0.000 1.102 123 I CA 1.184 62.390 61.300 -0.157 0.000 1.385 123 I CB -0.938 36.985 38.000 -0.129 0.000 1.064 123 I HN -0.189 nan 8.210 nan 0.000 0.414 124 V N 0.982 120.762 119.914 -0.223 0.000 2.332 124 V HA -0.294 3.829 4.120 0.005 0.000 0.248 124 V C 2.659 178.598 176.094 -0.257 0.000 1.055 124 V CA 2.028 64.107 62.300 -0.368 0.000 1.038 124 V CB -0.871 30.517 31.823 -0.725 0.000 0.651 124 V HN 0.421 nan 8.190 nan 0.000 0.450 125 R N 0.495 120.880 120.500 -0.190 0.000 2.081 125 R HA -0.240 4.103 4.340 0.005 0.000 0.235 125 R C 2.366 178.591 176.300 -0.124 0.000 1.131 125 R CA 2.027 58.050 56.100 -0.130 0.000 0.960 125 R CB -0.185 30.059 30.300 -0.094 0.000 0.856 125 R HN 0.469 nan 8.270 nan 0.000 0.436 126 K N 0.666 120.981 120.400 -0.143 0.000 2.026 126 K HA -0.101 4.222 4.320 0.005 0.000 0.208 126 K C 1.846 178.355 176.600 -0.152 0.000 1.048 126 K CA 1.419 57.623 56.287 -0.138 0.000 0.929 126 K CB -0.227 32.182 32.500 -0.152 0.000 0.713 126 K HN 0.112 nan 8.250 nan 0.000 0.439 127 I N 0.976 121.414 120.570 -0.219 0.000 2.226 127 I HA -0.183 3.990 4.170 0.005 0.000 0.245 127 I C 2.390 178.413 176.117 -0.158 0.000 1.100 127 I CA 1.535 62.678 61.300 -0.261 0.000 1.374 127 I CB -1.340 36.368 38.000 -0.486 0.000 1.057 127 I HN 0.353 nan 8.210 nan 0.000 0.413 128 S N 0.663 116.283 115.700 -0.134 0.000 2.406 128 S HA -0.181 4.292 4.470 0.005 0.000 0.228 128 S C 1.854 176.429 174.600 -0.041 0.000 1.020 128 S CA 1.265 59.424 58.200 -0.068 0.000 0.965 128 S CB -0.188 62.972 63.200 -0.067 0.000 0.798 128 S HN 0.656 nan 8.310 nan 0.000 0.488 129 E N -0.037 120.131 120.200 -0.053 0.000 2.274 129 E HA -0.114 4.239 4.350 0.005 0.000 0.194 129 E C 1.892 178.479 176.600 -0.022 0.000 0.996 129 E CA 0.792 57.171 56.400 -0.035 0.000 0.840 129 E CB -0.264 29.411 29.700 -0.043 0.000 0.772 129 E HN 0.607 nan 8.360 nan 0.000 0.491 130 Q N 0.084 119.871 119.800 -0.022 0.000 2.339 130 Q HA -0.044 4.299 4.340 0.005 0.000 0.205 130 Q C 1.756 177.767 176.000 0.018 0.000 0.925 130 Q CA 1.095 56.895 55.803 -0.004 0.000 0.898 130 Q CB 0.398 29.131 28.738 -0.007 0.000 1.013 130 Q HN 0.508 nan 8.270 nan 0.000 0.504 131 E N 0.026 120.244 120.200 0.029 0.000 2.279 131 E HA 0.128 4.481 4.350 0.005 0.000 0.199 131 E C 1.057 177.679 176.600 0.035 0.000 0.893 131 E CA 0.461 56.888 56.400 0.045 0.000 0.978 131 E CB -0.186 29.562 29.700 0.080 0.000 0.964 131 E HN 0.077 nan 8.360 nan 0.000 0.486 132 G N 0.000 108.818 108.800 0.031 0.000 5.446 132 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 132 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 132 G CA 0.000 45.115 45.100 0.025 0.000 0.502 132 G HN 0.000 nan 8.290 nan 0.000 0.925