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 1mq0_1_B DATA FIRST_RESID 13 DATA SEQUENCE ECVQQLLVCS QEAKQSAYCP YSHFPVGAAL LTQEGRIFKG CNIENACYPL DATA SEQUENCE GICAERTAIQ KAVSEGYKDF RAIAIASDMQ DDFISPCGAC RQVMREFGTN DATA SEQUENCE WPVYMTKPDG TYIVMTVQEL LPSSFGPEDL 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 13 E HA 0.000 nan 4.350 nan 0.000 0.291 13 E C 0.000 176.588 176.600 -0.020 0.000 1.382 13 E CA 0.000 56.403 56.400 0.005 0.000 0.976 13 E CB 0.000 nan 29.700 nan 0.000 0.812 14 C N 0.177 119.456 119.300 -0.035 0.000 2.697 14 C HA 0.592 5.053 4.460 0.000 0.000 0.267 14 C C 2.493 177.418 174.990 -0.108 0.000 1.278 14 C CA 1.152 60.140 59.018 -0.051 0.000 1.708 14 C CB -0.831 26.890 27.740 -0.031 0.000 1.860 14 C HN 0.554 nan 8.230 nan 0.000 0.589 15 V N 0.565 120.377 119.914 -0.170 0.000 2.392 15 V HA -0.301 3.819 4.120 0.000 0.000 0.249 15 V C 2.801 178.737 176.094 -0.264 0.000 1.059 15 V CA 2.446 64.524 62.300 -0.371 0.000 1.051 15 V CB -0.589 30.922 31.823 -0.519 0.000 0.658 15 V HN 0.745 nan 8.190 nan 0.000 0.455 16 Q N 0.253 119.973 119.800 -0.132 0.000 2.077 16 Q HA -0.301 4.039 4.340 0.000 0.000 0.206 16 Q C 2.215 178.170 176.000 -0.076 0.000 0.989 16 Q CA 2.527 58.287 55.803 -0.071 0.000 0.853 16 Q CB -0.461 28.259 28.738 -0.030 0.000 0.907 16 Q HN 0.707 nan 8.270 nan 0.000 0.418 17 Q N -0.145 119.610 119.800 -0.076 0.000 2.045 17 Q HA -0.162 4.178 4.340 0.000 0.000 0.206 17 Q C 1.923 177.878 176.000 -0.074 0.000 0.991 17 Q CA 1.954 57.719 55.803 -0.064 0.000 0.851 17 Q CB -0.616 28.087 28.738 -0.057 0.000 0.911 17 Q HN 0.560 nan 8.270 nan 0.000 0.418 18 L N -0.554 120.608 121.223 -0.101 0.000 1.989 18 L HA -0.224 4.116 4.340 0.000 0.000 0.211 18 L C 2.267 179.089 176.870 -0.080 0.000 1.071 18 L CA 1.087 55.872 54.840 -0.092 0.000 0.749 18 L CB -0.579 41.410 42.059 -0.117 0.000 0.890 18 L HN 0.318 nan 8.230 nan 0.000 0.431 19 L N -0.474 120.683 121.223 -0.111 0.000 2.021 19 L HA -0.241 4.099 4.340 0.000 0.000 0.215 19 L C 2.608 179.459 176.870 -0.032 0.000 1.074 19 L CA 2.063 56.864 54.840 -0.066 0.000 0.760 19 L CB -1.220 40.805 42.059 -0.058 0.000 0.889 19 L HN 0.273 nan 8.230 nan 0.000 0.433 20 V N -4.196 115.697 119.914 -0.036 0.000 2.343 20 V HA -0.282 3.838 4.120 0.000 0.000 0.247 20 V C 2.399 178.476 176.094 -0.029 0.000 1.051 20 V CA 1.776 64.060 62.300 -0.027 0.000 1.036 20 V CB -1.430 30.376 31.823 -0.028 0.000 0.654 20 V HN 0.491 nan 8.190 nan 0.000 0.451 21 C N 1.809 121.087 119.300 -0.037 0.000 2.422 21 C HA -0.082 4.378 4.460 0.000 0.000 0.279 21 C C 3.343 178.317 174.990 -0.027 0.000 1.305 21 C CA 1.743 60.738 59.018 -0.038 0.000 1.757 21 C CB -1.223 26.487 27.740 -0.049 0.000 1.962 21 C HN 0.880 nan 8.230 nan 0.000 0.499 22 S N -0.160 115.529 115.700 -0.018 0.000 2.436 22 S HA -0.129 4.341 4.470 0.000 0.000 0.228 22 S C 1.546 176.143 174.600 -0.005 0.000 1.014 22 S CA 0.834 59.032 58.200 -0.004 0.000 0.950 22 S CB -0.483 62.723 63.200 0.011 0.000 0.784 22 S HN 0.748 nan 8.310 nan 0.000 0.504 23 Q N 0.886 120.680 119.800 -0.010 0.000 2.245 23 Q HA 0.052 4.392 4.340 0.000 0.000 0.201 23 Q C 2.062 178.052 176.000 -0.017 0.000 0.955 23 Q CA 1.074 56.868 55.803 -0.014 0.000 0.870 23 Q CB -0.073 28.658 28.738 -0.013 0.000 0.945 23 Q HN 0.710 nan 8.270 nan 0.000 0.461 24 E N 0.956 121.145 120.200 -0.019 0.000 2.028 24 E HA -0.160 4.190 4.350 0.000 0.000 0.191 24 E C 2.058 178.649 176.600 -0.015 0.000 0.988 24 E CA 0.937 57.325 56.400 -0.020 0.000 0.799 24 E CB -0.157 29.528 29.700 -0.026 0.000 0.755 24 E HN 0.324 nan 8.360 nan 0.000 0.447 25 A N 1.997 124.808 122.820 -0.014 0.000 1.948 25 A HA -0.270 4.050 4.320 0.000 0.000 0.220 25 A C 2.077 179.662 177.584 0.001 0.000 1.177 25 A CA 1.778 53.812 52.037 -0.006 0.000 0.636 25 A CB -0.530 18.469 19.000 -0.002 0.000 0.815 25 A HN 0.097 nan 8.150 nan 0.000 0.449 26 K N -0.900 119.497 120.400 -0.005 0.000 2.281 26 K HA -0.223 4.097 4.320 0.000 0.000 0.203 26 K C 2.355 178.950 176.600 -0.009 0.000 1.046 26 K CA 1.654 57.935 56.287 -0.010 0.000 0.938 26 K CB -0.307 32.177 32.500 -0.028 0.000 0.737 26 K HN 0.596 nan 8.250 nan 0.000 0.458 27 Q N -0.106 119.690 119.800 -0.007 0.000 2.224 27 Q HA -0.057 4.284 4.340 0.000 0.000 0.203 27 Q C 2.012 178.019 176.000 0.012 0.000 0.970 27 Q CA 1.849 57.650 55.803 -0.003 0.000 0.865 27 Q CB -0.926 27.808 28.738 -0.007 0.000 0.922 27 Q HN 0.647 nan 8.270 nan 0.000 0.445 28 S N -0.021 115.690 115.700 0.018 0.000 2.593 28 S HA 0.655 5.125 4.470 0.000 0.000 0.217 28 S C 1.235 175.873 174.600 0.063 0.000 0.966 28 S CA 0.393 58.613 58.200 0.034 0.000 0.914 28 S CB -0.393 62.822 63.200 0.024 0.000 0.776 28 S HN 1.032 nan 8.310 nan 0.000 0.523 29 A N 0.862 123.715 122.820 0.055 0.000 2.546 29 A HA 0.399 4.719 4.320 0.000 0.000 0.243 29 A C -0.279 177.377 177.584 0.119 0.000 1.063 29 A CA 0.180 52.261 52.037 0.074 0.000 0.757 29 A CB -0.435 18.585 19.000 0.033 0.000 0.991 29 A HN 0.621 nan 8.150 nan 0.000 0.503 30 Y N 3.785 124.093 120.300 0.013 0.000 2.841 30 Y HA 0.417 4.967 4.550 0.000 0.000 0.329 30 Y C 0.320 176.228 175.900 0.014 0.000 1.062 30 Y CA -1.481 56.625 58.100 0.010 0.000 1.281 30 Y CB 0.632 39.105 38.460 0.021 0.000 1.147 30 Y HN 0.779 nan 8.280 nan 0.000 0.521 31 C N 5.361 124.479 119.300 -0.303 0.000 3.163 31 C HA 0.415 4.875 4.460 0.000 0.000 0.228 31 C C -1.389 173.334 174.990 -0.446 0.000 1.593 31 C CA -1.859 56.977 59.018 -0.303 0.000 1.489 31 C CB -0.298 27.382 27.740 -0.099 0.000 2.294 31 C HN 0.607 nan 8.230 nan 0.000 0.508 32 P HA -0.151 nan 4.420 nan 0.000 0.222 32 P C 0.774 177.479 177.300 -0.992 0.000 1.147 32 P CA 1.552 64.185 63.100 -0.780 0.000 0.790 32 P CB 0.036 31.191 31.700 -0.908 0.000 0.780 33 Y N 0.785 120.764 120.300 -0.535 0.000 2.347 33 Y HA -0.013 4.537 4.550 0.000 0.000 0.294 33 Y C 2.864 178.468 175.900 -0.493 0.000 1.117 33 Y CA 1.380 59.204 58.100 -0.459 0.000 1.184 33 Y CB -0.721 37.481 38.460 -0.429 0.000 1.047 33 Y HN 0.075 nan 8.280 nan 0.000 0.546 34 S N -2.543 112.973 115.700 -0.307 0.000 2.497 34 S HA 0.001 4.471 4.470 0.000 0.000 0.218 34 S C 0.382 174.973 174.600 -0.016 0.000 1.023 34 S CA 0.348 58.469 58.200 -0.131 0.000 0.913 34 S CB -0.281 62.886 63.200 -0.056 0.000 0.800 34 S HN 0.510 nan 8.310 nan 0.000 0.505 35 H N -0.333 118.745 119.070 0.014 0.000 3.047 35 H HA -0.184 4.372 4.556 0.000 0.000 0.263 35 H C -0.514 174.855 175.328 0.068 0.000 1.168 35 H CA 1.228 57.280 56.048 0.005 0.000 1.152 35 H CB -2.029 27.736 29.762 0.005 0.000 1.278 35 H HN 0.621 nan 8.280 nan 0.000 0.339 36 F N 2.650 122.604 119.950 0.007 0.000 2.318 36 F HA 0.390 4.917 4.527 0.000 0.000 0.356 36 F C -2.257 173.539 175.800 -0.007 0.000 1.109 36 F CA -2.223 55.781 58.000 0.007 0.000 1.234 36 F CB 0.882 39.880 39.000 -0.003 0.000 1.545 36 F HN -0.234 nan 8.300 nan 0.000 0.534 37 P HA 0.151 nan 4.420 nan 0.000 0.268 37 P C -1.167 176.033 177.300 -0.167 0.000 1.205 37 P CA 0.091 63.124 63.100 -0.111 0.000 0.771 37 P CB 1.252 32.887 31.700 -0.108 0.000 0.858 38 V N 2.250 122.145 119.914 -0.032 0.000 2.777 38 V HA 0.731 4.851 4.120 0.000 0.000 0.306 38 V C 0.290 176.396 176.094 0.021 0.000 1.112 38 V CA -0.514 61.787 62.300 0.002 0.000 0.917 38 V CB 2.250 34.141 31.823 0.113 0.000 1.018 38 V HN 0.743 nan 8.190 nan 0.000 0.426 39 G N 2.065 110.873 108.800 0.014 0.000 2.533 39 G HA2 0.933 4.893 3.960 0.000 0.000 0.304 39 G HA3 0.933 4.893 3.960 0.000 0.000 0.304 39 G C -1.090 173.828 174.900 0.031 0.000 1.263 39 G CA -0.301 44.811 45.100 0.020 0.000 0.964 39 G HN 1.285 nan 8.290 nan 0.000 0.479 40 A N -0.612 122.225 122.820 0.029 0.000 2.520 40 A HA 0.900 5.220 4.320 0.000 0.000 0.298 40 A C -0.621 176.975 177.584 0.020 0.000 1.051 40 A CA -0.089 51.968 52.037 0.034 0.000 0.690 40 A CB 1.689 20.715 19.000 0.042 0.000 1.281 40 A HN 2.167 nan 8.150 nan 0.000 0.402 41 A N 1.441 124.273 122.820 0.020 0.000 2.332 41 A HA 0.646 4.966 4.320 0.000 0.000 0.300 41 A C -1.119 176.469 177.584 0.007 0.000 1.153 41 A CA -0.392 51.647 52.037 0.003 0.000 0.764 41 A CB 0.668 19.661 19.000 -0.012 0.000 1.174 41 A HN 1.549 nan 8.150 nan 0.000 0.467 42 L N 3.061 124.273 121.223 -0.018 0.000 2.275 42 L HA 0.675 5.015 4.340 0.000 0.000 0.288 42 L C -0.805 176.039 176.870 -0.043 0.000 1.046 42 L CA -0.602 54.189 54.840 -0.081 0.000 0.805 42 L CB 1.312 43.209 42.059 -0.270 0.000 1.193 42 L HN 0.638 nan 8.230 nan 0.000 0.426 43 L N 5.324 126.531 121.223 -0.027 0.000 2.287 43 L HA 0.608 4.948 4.340 0.000 0.000 0.287 43 L C 0.210 177.108 176.870 0.046 0.000 1.022 43 L CA 0.087 54.937 54.840 0.018 0.000 0.814 43 L CB 1.358 43.445 42.059 0.046 0.000 1.217 43 L HN 0.855 nan 8.230 nan 0.000 0.420 44 T N 0.969 115.587 114.554 0.107 0.000 2.881 44 T HA 0.482 4.832 4.350 0.000 0.000 0.278 44 T C 1.018 175.796 174.700 0.130 0.000 0.982 44 T CA 0.252 62.470 62.100 0.197 0.000 0.989 44 T CB 1.137 70.204 68.868 0.333 0.000 1.058 44 T HN 0.703 nan 8.240 nan 0.000 0.529 45 Q N 0.212 120.078 119.800 0.110 0.000 2.119 45 Q HA -0.069 4.271 4.340 0.000 0.000 0.201 45 Q C 1.998 178.050 176.000 0.087 0.000 0.972 45 Q CA 2.198 58.043 55.803 0.070 0.000 0.847 45 Q CB -1.268 27.489 28.738 0.032 0.000 0.903 45 Q HN 0.942 nan 8.270 nan 0.000 0.433 46 E N -0.893 119.391 120.200 0.139 0.000 2.265 46 E HA 0.177 4.527 4.350 0.000 0.000 0.196 46 E C 1.464 178.126 176.600 0.104 0.000 0.996 46 E CA 1.194 57.681 56.400 0.145 0.000 0.832 46 E CB -0.047 29.816 29.700 0.272 0.000 0.756 46 E HN 0.819 nan 8.360 nan 0.000 0.491 47 G N 0.269 109.121 108.800 0.087 0.000 2.179 47 G HA2 -0.319 3.641 3.960 0.000 0.000 0.220 47 G HA3 -0.319 3.641 3.960 0.000 0.000 0.220 47 G C 0.338 175.234 174.900 -0.006 0.000 0.990 47 G CA 0.019 45.141 45.100 0.037 0.000 0.646 47 G HN 0.260 nan 8.290 nan 0.000 0.517 48 R N 0.354 120.843 120.500 -0.017 0.000 2.582 48 R HA 0.667 5.007 4.340 0.000 0.000 0.271 48 R C -0.071 176.116 176.300 -0.189 0.000 1.078 48 R CA -0.323 55.675 56.100 -0.170 0.000 1.127 48 R CB 0.235 30.337 30.300 -0.330 0.000 1.038 48 R HN 0.242 nan 8.270 nan 0.000 0.500 49 I N 4.049 124.431 120.570 -0.314 0.000 2.433 49 I HA 0.288 4.458 4.170 0.000 0.000 0.292 49 I C -0.983 174.871 176.117 -0.438 0.000 1.001 49 I CA -0.677 60.480 61.300 -0.238 0.000 1.119 49 I CB 1.489 39.394 38.000 -0.157 0.000 1.289 49 I HN 0.485 nan 8.210 nan 0.000 0.438 50 F N 5.258 125.093 119.950 -0.192 0.000 2.444 50 F HA 0.463 4.990 4.527 0.000 0.000 0.342 50 F C 0.273 175.992 175.800 -0.136 0.000 1.121 50 F CA -0.650 57.241 58.000 -0.182 0.000 0.997 50 F CB 1.490 40.351 39.000 -0.232 0.000 1.130 50 F HN 0.220 nan 8.300 nan 0.000 0.454 51 K N 1.873 122.292 120.400 0.031 0.000 2.118 51 K HA 0.843 5.163 4.320 0.000 0.000 0.254 51 K C -0.115 176.505 176.600 0.034 0.000 0.961 51 K CA -0.955 55.340 56.287 0.013 0.000 0.876 51 K CB 2.041 34.529 32.500 -0.021 0.000 1.077 51 K HN 0.835 nan 8.250 nan 0.000 0.440 52 G N 0.333 109.147 108.800 0.024 0.000 2.720 52 G HA2 0.554 4.514 3.960 0.000 0.000 0.295 52 G HA3 0.554 4.514 3.960 0.000 0.000 0.295 52 G C -1.058 173.861 174.900 0.032 0.000 1.437 52 G CA -0.662 44.456 45.100 0.029 0.000 0.886 52 G HN 0.816 nan 8.290 nan 0.000 0.509 53 C N 0.112 119.437 119.300 0.042 0.000 3.236 53 C HA 0.855 5.315 4.460 0.000 0.000 0.312 53 C C -0.261 174.769 174.990 0.066 0.000 1.374 53 C CA -1.507 57.541 59.018 0.050 0.000 1.455 53 C CB 1.451 29.221 27.740 0.050 0.000 1.834 53 C HN 0.919 nan 8.230 nan 0.000 0.460 54 N N 0.617 119.362 118.700 0.075 0.000 2.530 54 N HA 0.502 5.242 4.740 0.000 0.000 0.273 54 N C -1.038 174.537 175.510 0.110 0.000 1.173 54 N CA -0.330 52.770 53.050 0.084 0.000 0.967 54 N CB 0.555 39.095 38.487 0.088 0.000 1.109 54 N HN 0.847 nan 8.380 nan 0.000 0.453 55 I N 0.591 121.235 120.570 0.124 0.000 2.493 55 I HA 0.184 4.354 4.170 0.000 0.000 0.279 55 I C 0.163 176.400 176.117 0.199 0.000 1.045 55 I CA -0.569 60.860 61.300 0.215 0.000 1.106 55 I CB 1.168 39.271 38.000 0.172 0.000 1.216 55 I HN 0.407 nan 8.210 nan 0.000 0.459 56 E N 4.605 124.929 120.200 0.205 0.000 2.351 56 E HA 0.348 4.699 4.350 0.000 0.000 0.255 56 E C -0.391 176.344 176.600 0.224 0.000 1.188 56 E CA -0.625 55.841 56.400 0.109 0.000 0.940 56 E CB 1.106 30.821 29.700 0.024 0.000 1.094 56 E HN 0.438 nan 8.360 nan 0.000 0.474 57 N N -1.014 117.698 118.700 0.021 0.000 2.331 57 N HA 0.153 4.893 4.740 0.000 0.000 0.280 57 N C -0.152 175.168 175.510 -0.315 0.000 1.155 57 N CA 0.095 53.163 53.050 0.029 0.000 0.822 57 N CB 1.783 40.296 38.487 0.045 0.000 1.619 57 N HN 0.444 nan 8.380 nan 0.000 0.476 58 A N 1.868 124.554 122.820 -0.224 0.000 1.927 58 A HA -0.138 4.182 4.320 0.000 0.000 0.220 58 A C 1.349 178.837 177.584 -0.160 0.000 1.185 58 A CA 1.464 53.313 52.037 -0.312 0.000 0.639 58 A CB -0.738 18.275 19.000 0.021 0.000 0.820 58 A HN 0.654 nan 8.150 nan 0.000 0.451 59 C N 0.320 119.585 119.300 -0.060 0.000 2.210 59 C HA 0.502 4.962 4.460 0.000 0.000 0.377 59 C C 1.470 176.497 174.990 0.061 0.000 1.037 59 C CA -1.229 57.781 59.018 -0.013 0.000 1.405 59 C CB -2.506 25.228 27.740 -0.010 0.000 1.802 59 C HN 0.537 nan 8.230 nan 0.000 0.495 60 Y N 4.036 124.213 120.300 -0.206 0.000 2.100 60 Y HA -0.217 4.333 4.550 0.000 0.000 0.267 60 Y C 0.021 175.866 175.900 -0.092 0.000 1.250 60 Y CA 2.727 60.727 58.100 -0.168 0.000 1.105 60 Y CB -2.149 36.230 38.460 -0.134 0.000 0.924 60 Y HN 0.532 nan 8.280 nan 0.000 0.508 61 P HA -0.162 nan 4.420 nan 0.000 0.217 61 P C 1.466 178.784 177.300 0.030 0.000 1.148 61 P CA 1.272 64.401 63.100 0.048 0.000 0.828 61 P CB -0.042 31.675 31.700 0.028 0.000 0.783 62 L N -1.778 119.461 121.223 0.028 0.000 2.610 62 L HA 0.138 4.479 4.340 0.000 0.000 0.232 62 L C 1.489 178.377 176.870 0.031 0.000 1.149 62 L CA 0.582 55.438 54.840 0.026 0.000 0.872 62 L CB -1.902 40.173 42.059 0.026 0.000 0.992 62 L HN -0.058 nan 8.230 nan 0.000 0.447 63 G N -0.197 108.614 108.800 0.019 0.000 2.653 63 G HA2 0.352 4.313 3.960 0.000 0.000 0.265 63 G HA3 0.352 4.313 3.960 0.000 0.000 0.265 63 G C -0.787 174.134 174.900 0.035 0.000 1.237 63 G CA -0.119 44.996 45.100 0.024 0.000 0.946 63 G HN 0.041 nan 8.290 nan 0.000 0.522 64 I N -1.676 118.922 120.570 0.048 0.000 2.802 64 I HA 0.416 4.586 4.170 0.000 0.000 0.298 64 I C -0.128 176.021 176.117 0.054 0.000 1.176 64 I CA -0.688 60.642 61.300 0.050 0.000 1.025 64 I CB 1.695 39.728 38.000 0.055 0.000 1.243 64 I HN 0.597 nan 8.210 nan 0.000 0.424 65 C N 4.259 123.591 119.300 0.053 0.000 2.480 65 C HA 0.607 5.067 4.460 0.000 0.000 0.358 65 C C 1.978 177.005 174.990 0.062 0.000 1.309 65 C CA 0.207 59.261 59.018 0.061 0.000 2.465 65 C CB 0.702 28.478 27.740 0.059 0.000 2.379 65 C HN 0.931 nan 8.230 nan 0.000 0.642 66 A N 0.570 123.431 122.820 0.068 0.000 1.898 66 A HA -0.106 4.214 4.320 0.000 0.000 0.216 66 A C 1.881 179.494 177.584 0.047 0.000 1.181 66 A CA 1.721 53.793 52.037 0.058 0.000 0.620 66 A CB -0.539 18.498 19.000 0.062 0.000 0.819 66 A HN 0.925 nan 8.150 nan 0.000 0.442 67 E N -0.344 119.889 120.200 0.055 0.000 2.051 67 E HA -0.174 4.176 4.350 0.000 0.000 0.192 67 E C 2.162 178.786 176.600 0.040 0.000 0.991 67 E CA 1.474 57.905 56.400 0.052 0.000 0.799 67 E CB -0.227 29.515 29.700 0.071 0.000 0.748 67 E HN 0.507 nan 8.360 nan 0.000 0.449 68 R N -0.014 120.518 120.500 0.054 0.000 2.081 68 R HA -0.057 4.283 4.340 0.000 0.000 0.235 68 R C 2.242 178.558 176.300 0.028 0.000 1.131 68 R CA 1.770 57.904 56.100 0.056 0.000 0.960 68 R CB -0.572 29.768 30.300 0.067 0.000 0.856 68 R HN 0.151 nan 8.270 nan 0.000 0.436 69 T N -0.072 114.498 114.554 0.028 0.000 2.788 69 T HA -0.115 4.235 4.350 0.000 0.000 0.268 69 T C 1.720 176.415 174.700 -0.008 0.000 1.044 69 T CA 1.304 63.416 62.100 0.019 0.000 1.139 69 T CB -0.241 68.647 68.868 0.034 0.000 0.867 69 T HN 0.403 nan 8.240 nan 0.000 0.454 70 A N 1.069 123.875 122.820 -0.024 0.000 1.872 70 A HA 0.092 4.412 4.320 0.000 0.000 0.214 70 A C 2.267 179.728 177.584 -0.204 0.000 1.187 70 A CA 0.863 52.864 52.037 -0.061 0.000 0.614 70 A CB -0.633 18.337 19.000 -0.050 0.000 0.826 70 A HN 0.485 nan 8.150 nan 0.000 0.442 71 I N -0.490 119.947 120.570 -0.222 0.000 2.179 71 I HA -0.324 3.846 4.170 0.000 0.000 0.242 71 I C 2.768 178.729 176.117 -0.260 0.000 1.088 71 I CA 1.640 62.733 61.300 -0.344 0.000 1.357 71 I CB -0.472 37.439 38.000 -0.149 0.000 1.051 71 I HN 0.426 nan 8.210 nan 0.000 0.409 72 Q N 0.831 120.558 119.800 -0.121 0.000 2.119 72 Q HA -0.206 4.134 4.340 0.000 0.000 0.201 72 Q C 2.609 178.546 176.000 -0.105 0.000 0.972 72 Q CA 2.167 57.928 55.803 -0.070 0.000 0.847 72 Q CB -0.262 28.476 28.738 -0.000 0.000 0.903 72 Q HN 0.563 nan 8.270 nan 0.000 0.433 73 K N 0.676 121.003 120.400 -0.122 0.000 2.057 73 K HA 0.049 4.369 4.320 0.000 0.000 0.206 73 K C 2.068 178.473 176.600 -0.324 0.000 1.050 73 K CA 1.293 57.525 56.287 -0.092 0.000 0.935 73 K CB -1.138 31.388 32.500 0.043 0.000 0.715 73 K HN 0.321 nan 8.250 nan 0.000 0.439 74 A N 0.664 123.036 122.820 -0.746 0.000 1.877 74 A HA 0.014 4.334 4.320 0.000 0.000 0.216 74 A C 2.562 179.854 177.584 -0.486 0.000 1.186 74 A CA 1.761 52.968 52.037 -1.384 0.000 0.620 74 A CB -0.525 17.654 19.000 -1.368 0.000 0.822 74 A HN 0.308 nan 8.150 nan 0.000 0.443 75 V N 1.176 120.917 119.914 -0.287 0.000 2.490 75 V HA -0.208 3.912 4.120 0.000 0.000 0.250 75 V C 2.767 178.824 176.094 -0.062 0.000 1.061 75 V CA 2.181 64.393 62.300 -0.147 0.000 1.064 75 V CB -0.813 30.908 31.823 -0.171 0.000 0.670 75 V HN 0.800 nan 8.190 nan 0.000 0.461 76 S N -0.586 115.077 115.700 -0.062 0.000 2.561 76 S HA -0.034 4.436 4.470 0.000 0.000 0.225 76 S C 1.392 176.016 174.600 0.040 0.000 0.977 76 S CA 0.630 58.830 58.200 -0.000 0.000 0.926 76 S CB -0.141 63.064 63.200 0.008 0.000 0.769 76 S HN 0.641 nan 8.310 nan 0.000 0.533 77 E N 0.499 120.737 120.200 0.063 0.000 2.498 77 E HA 0.269 4.619 4.350 0.000 0.000 0.203 77 E C 1.286 178.002 176.600 0.193 0.000 1.013 77 E CA 0.530 57.060 56.400 0.217 0.000 0.927 77 E CB 0.465 30.420 29.700 0.425 0.000 1.012 77 E HN 0.643 nan 8.360 nan 0.000 0.482 78 G N 1.147 109.982 108.800 0.058 0.000 2.176 78 G HA2 -0.257 3.703 3.960 0.000 0.000 0.232 78 G HA3 -0.257 3.703 3.960 0.000 0.000 0.232 78 G C -0.314 174.457 174.900 -0.216 0.000 0.986 78 G CA -0.281 44.761 45.100 -0.096 0.000 0.643 78 G HN 0.171 nan 8.290 nan 0.000 0.522 79 Y N 0.647 120.894 120.300 -0.088 0.000 2.367 79 Y HA 0.612 5.162 4.550 0.000 0.000 0.342 79 Y C 1.226 177.038 175.900 -0.147 0.000 0.979 79 Y CA -0.347 57.712 58.100 -0.068 0.000 1.161 79 Y CB 1.510 39.968 38.460 -0.003 0.000 1.155 79 Y HN 0.083 nan 8.280 nan 0.000 0.503 80 K N 0.915 121.169 120.400 -0.243 0.000 2.477 80 K HA 0.190 4.510 4.320 0.000 0.000 0.208 80 K C -0.057 175.950 176.600 -0.989 0.000 1.117 80 K CA 0.380 56.282 56.287 -0.642 0.000 1.039 80 K CB 0.872 33.255 32.500 -0.195 0.000 0.937 80 K HN 0.731 nan 8.250 nan 0.000 0.570 81 D N 1.495 121.482 120.400 -0.689 0.000 2.472 81 D HA 0.380 5.020 4.640 0.000 0.000 0.234 81 D C -0.744 175.305 176.300 -0.419 0.000 1.088 81 D CA -0.544 53.145 54.000 -0.519 0.000 0.882 81 D CB -0.087 40.586 40.800 -0.212 0.000 1.037 81 D HN 0.033 nan 8.370 nan 0.000 0.520 82 F N 0.148 119.808 119.950 -0.483 0.000 2.399 82 F HA 0.603 5.130 4.527 0.000 0.000 0.334 82 F C 1.996 177.455 175.800 -0.569 0.000 1.097 82 F CA -1.106 56.492 58.000 -0.669 0.000 1.076 82 F CB 2.081 40.316 39.000 -1.275 0.000 1.162 82 F HN 0.458 nan 8.300 nan 0.000 0.495 83 R N 2.048 122.517 120.500 -0.052 0.000 2.175 83 R HA 0.714 5.054 4.340 0.000 0.000 0.202 83 R C 0.335 176.764 176.300 0.214 0.000 1.018 83 R CA 0.952 57.094 56.100 0.070 0.000 1.029 83 R CB -0.105 30.246 30.300 0.086 0.000 0.959 83 R HN 0.905 nan 8.270 nan 0.000 0.480 84 A N -1.220 121.731 122.820 0.218 0.000 2.544 84 A HA 0.702 5.022 4.320 0.000 0.000 0.291 84 A C -1.733 176.041 177.584 0.317 0.000 1.055 84 A CA -0.184 52.079 52.037 0.376 0.000 0.651 84 A CB 0.504 19.733 19.000 0.382 0.000 1.296 84 A HN 0.579 nan 8.150 nan 0.000 0.431 85 I N -0.255 120.530 120.570 0.359 0.000 2.752 85 I HA 0.732 4.902 4.170 0.000 0.000 0.295 85 I C -0.523 175.737 176.117 0.239 0.000 1.219 85 I CA -0.692 60.760 61.300 0.253 0.000 1.030 85 I CB 2.021 40.197 38.000 0.292 0.000 1.259 85 I HN 1.286 nan 8.210 nan 0.000 0.423 86 A N 7.867 130.786 122.820 0.164 0.000 2.343 86 A HA 0.815 5.135 4.320 0.000 0.000 0.316 86 A C -1.146 176.495 177.584 0.095 0.000 1.104 86 A CA -0.527 51.596 52.037 0.144 0.000 0.768 86 A CB 1.026 20.065 19.000 0.064 0.000 1.213 86 A HN 0.586 nan 8.150 nan 0.000 0.456 87 I N 1.521 122.153 120.570 0.104 0.000 2.441 87 I HA 0.677 4.847 4.170 0.000 0.000 0.295 87 I C 0.373 176.542 176.117 0.087 0.000 0.994 87 I CA -0.530 60.825 61.300 0.090 0.000 1.144 87 I CB 2.076 40.137 38.000 0.101 0.000 1.314 87 I HN 0.701 nan 8.210 nan 0.000 0.445 88 A N 4.184 127.038 122.820 0.058 0.000 2.414 88 A HA 0.889 5.209 4.320 0.000 0.000 0.306 88 A C -0.468 177.112 177.584 -0.008 0.000 1.054 88 A CA -0.409 51.648 52.037 0.034 0.000 0.724 88 A CB 1.823 20.832 19.000 0.015 0.000 1.267 88 A HN 0.785 nan 8.150 nan 0.000 0.418 89 S N 0.031 115.703 115.700 -0.047 0.000 2.705 89 S HA 0.626 5.096 4.470 0.000 0.000 0.280 89 S C -1.040 173.439 174.600 -0.201 0.000 1.174 89 S CA -0.522 57.569 58.200 -0.183 0.000 0.823 89 S CB 1.439 64.510 63.200 -0.215 0.000 1.162 89 S HN 0.388 nan 8.310 nan 0.000 0.487 90 D N 0.639 120.838 120.400 -0.335 0.000 2.388 90 D HA 0.223 4.863 4.640 0.000 0.000 0.221 90 D C 0.073 176.269 176.300 -0.174 0.000 1.133 90 D CA 0.011 53.878 54.000 -0.221 0.000 0.831 90 D CB 0.114 40.784 40.800 -0.218 0.000 0.962 90 D HN 0.532 nan 8.370 nan 0.000 0.502 91 M N 0.665 120.171 119.600 -0.157 0.000 2.235 91 M HA 0.041 4.521 4.480 0.000 0.000 0.351 91 M C 0.837 177.116 176.300 -0.034 0.000 1.178 91 M CA -0.020 55.265 55.300 -0.025 0.000 1.143 91 M CB 1.380 34.044 32.600 0.106 0.000 1.530 91 M HN -0.273 nan 8.290 nan 0.000 0.461 92 Q N 2.469 122.252 119.800 -0.028 0.000 2.387 92 Q HA 0.059 4.399 4.340 0.000 0.000 0.208 92 Q C 1.208 177.153 176.000 -0.092 0.000 0.935 92 Q CA 1.674 57.441 55.803 -0.060 0.000 0.891 92 Q CB -0.225 28.486 28.738 -0.046 0.000 1.007 92 Q HN 1.004 nan 8.270 nan 0.000 0.548 93 D N 0.799 121.164 120.400 -0.057 0.000 2.336 93 D HA 0.006 4.646 4.640 0.000 0.000 0.229 93 D C -0.097 176.154 176.300 -0.082 0.000 1.061 93 D CA 0.321 54.279 54.000 -0.069 0.000 0.875 93 D CB 0.222 nan 40.800 nan 0.000 0.904 93 D HN -0.042 nan 8.370 nan 0.000 0.525 94 D N -1.883 118.464 120.400 -0.088 0.000 2.753 94 D HA 0.397 5.037 4.640 0.000 0.000 0.224 94 D C -1.155 175.111 176.300 -0.057 0.000 1.213 94 D CA -0.647 53.332 54.000 -0.034 0.000 0.833 94 D CB 1.569 42.414 40.800 0.075 0.000 1.607 94 D HN 0.088 nan 8.370 nan 0.000 0.463 95 F N 1.249 121.243 119.950 0.072 0.000 2.410 95 F HA 0.278 4.805 4.527 0.000 0.000 0.334 95 F C 1.184 177.042 175.800 0.096 0.000 1.134 95 F CA -0.665 57.386 58.000 0.086 0.000 1.227 95 F CB 0.487 39.541 39.000 0.091 0.000 1.194 95 F HN 0.177 nan 8.300 nan 0.000 0.571 96 I N 2.380 123.122 120.570 0.287 0.000 2.308 96 I HA 0.150 4.320 4.170 0.000 0.000 0.293 96 I C 0.038 176.269 176.117 0.190 0.000 1.078 96 I CA 0.393 61.826 61.300 0.222 0.000 1.292 96 I CB -0.115 37.994 38.000 0.181 0.000 1.423 96 I HN 0.417 nan 8.210 nan 0.000 0.493 97 S N 9.191 124.987 115.700 0.159 0.000 2.489 97 S HA 0.665 5.135 4.470 0.000 0.000 0.291 97 S C -2.411 172.235 174.600 0.077 0.000 1.151 97 S CA -1.335 56.926 58.200 0.101 0.000 1.082 97 S CB 0.821 64.070 63.200 0.081 0.000 1.019 97 S HN 0.571 nan 8.310 nan 0.000 0.492 98 P HA 0.197 nan 4.420 nan 0.000 0.271 98 P C 0.283 177.599 177.300 0.027 0.000 1.218 98 P CA -0.494 62.630 63.100 0.040 0.000 0.780 98 P CB -0.001 31.709 31.700 0.017 0.000 0.901 99 C N 0.454 119.771 119.300 0.028 0.000 2.500 99 C HA 0.543 5.003 4.460 0.000 0.000 0.367 99 C C 2.369 177.367 174.990 0.013 0.000 1.283 99 C CA 0.314 59.341 59.018 0.016 0.000 2.456 99 C CB -0.245 27.503 27.740 0.012 0.000 2.457 99 C HN 0.765 nan 8.230 nan 0.000 0.632 100 G N 0.942 109.747 108.800 0.007 0.000 2.505 100 G HA2 -0.113 3.847 3.960 0.000 0.000 0.220 100 G HA3 -0.113 3.847 3.960 0.000 0.000 0.220 100 G C 1.684 176.595 174.900 0.018 0.000 1.145 100 G CA 1.560 46.664 45.100 0.007 0.000 0.761 100 G HN 1.433 nan 8.290 nan 0.000 0.571 101 A N -0.081 122.753 122.820 0.022 0.000 1.865 101 A HA -0.111 4.209 4.320 0.000 0.000 0.217 101 A C 2.602 180.218 177.584 0.054 0.000 1.191 101 A CA 1.871 53.928 52.037 0.035 0.000 0.623 101 A CB -1.113 17.907 19.000 0.032 0.000 0.826 101 A HN 0.437 nan 8.150 nan 0.000 0.444 102 C N -1.155 118.176 119.300 0.052 0.000 2.422 102 C HA -0.053 4.407 4.460 0.000 0.000 0.279 102 C C 2.851 177.880 174.990 0.065 0.000 1.305 102 C CA 1.148 60.207 59.018 0.068 0.000 1.757 102 C CB -1.424 26.351 27.740 0.059 0.000 1.962 102 C HN 0.598 nan 8.230 nan 0.000 0.499 103 R N 0.064 120.583 120.500 0.031 0.000 2.148 103 R HA -0.113 4.227 4.340 0.000 0.000 0.223 103 R C 2.168 178.484 176.300 0.028 0.000 1.088 103 R CA 0.935 57.035 56.100 -0.001 0.000 0.985 103 R CB -0.243 30.044 30.300 -0.021 0.000 0.880 103 R HN 0.448 nan 8.270 nan 0.000 0.451 104 Q N 0.021 119.856 119.800 0.058 0.000 2.269 104 Q HA 0.003 4.343 4.340 0.000 0.000 0.201 104 Q C 1.697 177.768 176.000 0.119 0.000 0.946 104 Q CA 1.048 56.900 55.803 0.081 0.000 0.877 104 Q CB 0.351 29.135 28.738 0.077 0.000 0.963 104 Q HN 0.107 nan 8.270 nan 0.000 0.472 105 V N 0.016 120.026 119.914 0.159 0.000 2.488 105 V HA -0.179 3.941 4.120 0.000 0.000 0.246 105 V C 2.094 178.437 176.094 0.415 0.000 1.046 105 V CA 1.523 63.980 62.300 0.262 0.000 1.053 105 V CB -0.417 31.563 31.823 0.261 0.000 0.679 105 V HN 0.401 nan 8.190 nan 0.000 0.458 106 M N -0.194 119.612 119.600 0.343 0.000 2.065 106 M HA -0.221 4.259 4.480 0.000 0.000 0.259 106 M C 2.411 178.984 176.300 0.455 0.000 1.069 106 M CA 2.146 57.734 55.300 0.480 0.000 1.110 106 M CB -0.564 32.065 32.600 0.048 0.000 1.328 106 M HN 0.189 nan 8.290 nan 0.000 0.405 107 R N 1.026 121.632 120.500 0.176 0.000 2.117 107 R HA -0.222 4.118 4.340 0.000 0.000 0.243 107 R C 1.721 178.075 176.300 0.088 0.000 1.143 107 R CA 2.034 58.193 56.100 0.099 0.000 0.968 107 R CB -0.611 29.710 30.300 0.035 0.000 0.863 107 R HN 0.323 nan 8.270 nan 0.000 0.444 108 E N -0.709 119.508 120.200 0.029 0.000 2.171 108 E HA -0.169 4.181 4.350 0.000 0.000 0.197 108 E C 0.520 176.820 176.600 -0.501 0.000 0.997 108 E CA 1.579 57.796 56.400 -0.305 0.000 0.810 108 E CB -0.127 29.256 29.700 -0.528 0.000 0.738 108 E HN 0.530 nan 8.360 nan 0.000 0.467 109 F N -1.281 118.787 119.950 0.197 0.000 2.683 109 F HA 0.521 5.048 4.527 0.000 0.000 0.306 109 F C 0.563 176.478 175.800 0.192 0.000 1.102 109 F CA 0.193 58.249 58.000 0.092 0.000 1.244 109 F CB 1.490 40.453 39.000 -0.063 0.000 1.029 109 F HN 0.067 nan 8.300 nan 0.000 0.545 110 G N -0.203 108.913 108.800 0.526 0.000 2.386 110 G HA2 0.337 4.297 3.960 0.000 0.000 0.302 110 G HA3 0.337 4.297 3.960 0.000 0.000 0.302 110 G C 0.016 175.163 174.900 0.410 0.000 1.629 110 G CA -0.160 45.343 45.100 0.671 0.000 0.917 110 G HN 0.003 nan 8.290 nan 0.000 0.676 111 T N -3.272 111.414 114.554 0.220 0.000 2.964 111 T HA 0.267 4.617 4.350 0.000 0.000 0.250 111 T C 1.527 176.206 174.700 -0.036 0.000 0.982 111 T CA 1.494 63.602 62.100 0.014 0.000 0.959 111 T CB 0.098 68.977 68.868 0.018 0.000 1.141 111 T HN 1.478 nan 8.240 nan 0.000 0.494 112 N N 1.210 119.971 118.700 0.101 0.000 2.251 112 N HA 0.342 5.082 4.740 0.000 0.000 0.217 112 N C 0.359 175.963 175.510 0.157 0.000 1.124 112 N CA -0.676 52.424 53.050 0.082 0.000 0.843 112 N CB -0.406 38.138 38.487 0.095 0.000 1.024 112 N HN 0.692 nan 8.380 nan 0.000 0.501 113 W N 0.574 121.892 121.300 0.030 0.000 2.438 113 W HA 0.578 5.238 4.660 0.000 0.000 0.324 113 W C -2.934 173.571 176.519 -0.023 0.000 1.119 113 W CA -3.366 53.997 57.345 0.030 0.000 1.221 113 W CB -0.005 29.507 29.460 0.087 0.000 1.253 113 W HN -0.080 nan 8.180 nan 0.000 0.555 114 P HA 0.109 nan 4.420 nan 0.000 0.268 114 P C -0.564 176.590 177.300 -0.243 0.000 1.205 114 P CA 0.105 63.100 63.100 -0.174 0.000 0.771 114 P CB 1.856 33.401 31.700 -0.258 0.000 0.858 115 V N 4.962 124.636 119.914 -0.400 0.000 2.407 115 V HA 0.194 4.314 4.120 0.000 0.000 0.291 115 V C -0.524 175.345 176.094 -0.374 0.000 1.018 115 V CA -0.534 61.600 62.300 -0.278 0.000 0.842 115 V CB 0.743 32.442 31.823 -0.206 0.000 0.996 115 V HN 0.360 nan 8.190 nan 0.000 0.426 116 Y N 5.091 125.375 120.300 -0.026 0.000 2.535 116 Y HA 0.476 5.026 4.550 0.000 0.000 0.349 116 Y C 0.582 176.481 175.900 -0.002 0.000 0.992 116 Y CA -0.545 57.505 58.100 -0.085 0.000 1.248 116 Y CB 0.861 39.172 38.460 -0.248 0.000 1.124 116 Y HN 0.528 nan 8.280 nan 0.000 0.520 117 M N 4.220 123.920 119.600 0.166 0.000 2.261 117 M HA 0.203 4.683 4.480 0.000 0.000 0.349 117 M C 0.381 176.902 176.300 0.368 0.000 1.305 117 M CA -0.348 55.072 55.300 0.201 0.000 1.240 117 M CB 0.204 32.879 32.600 0.125 0.000 1.394 117 M HN 0.642 nan 8.290 nan 0.000 0.438 118 T N 0.456 115.210 114.554 0.334 0.000 2.862 118 T HA 0.559 4.909 4.350 0.000 0.000 0.276 118 T C -0.069 174.810 174.700 0.298 0.000 0.974 118 T CA -0.813 61.516 62.100 0.381 0.000 0.966 118 T CB 1.691 70.699 68.868 0.233 0.000 1.072 118 T HN 0.567 nan 8.240 nan 0.000 0.538 119 K N 0.726 121.245 120.400 0.199 0.000 2.395 119 K HA 0.404 4.724 4.320 0.000 0.000 0.247 119 K C -2.040 174.577 176.600 0.029 0.000 0.973 119 K CA -2.526 53.776 56.287 0.025 0.000 0.828 119 K CB 2.051 34.471 32.500 -0.133 0.000 1.272 119 K HN 0.245 nan 8.250 nan 0.000 0.439 120 P HA -0.232 nan 4.420 nan 0.000 0.217 120 P C 0.235 177.534 177.300 -0.002 0.000 1.148 120 P CA 1.558 64.649 63.100 -0.015 0.000 0.834 120 P CB 0.115 31.792 31.700 -0.038 0.000 0.783 121 D N -2.505 117.892 120.400 -0.005 0.000 2.317 121 D HA 0.051 4.691 4.640 0.000 0.000 0.211 121 D C 1.496 177.815 176.300 0.032 0.000 0.966 121 D CA 1.185 55.187 54.000 0.004 0.000 0.876 121 D CB -0.775 40.018 40.800 -0.012 0.000 0.927 121 D HN 0.261 nan 8.370 nan 0.000 0.519 122 G N -0.617 108.225 108.800 0.070 0.000 2.229 122 G HA2 -0.197 3.763 3.960 0.000 0.000 0.189 122 G HA3 -0.197 3.763 3.960 0.000 0.000 0.189 122 G C 0.477 175.496 174.900 0.198 0.000 1.000 122 G CA 0.070 45.242 45.100 0.121 0.000 0.663 122 G HN 0.725 nan 8.290 nan 0.000 0.493 123 T N -0.430 114.207 114.554 0.139 0.000 2.868 123 T HA 0.690 5.040 4.350 0.000 0.000 0.292 123 T C -0.195 174.710 174.700 0.342 0.000 1.028 123 T CA 0.499 62.666 62.100 0.112 0.000 1.059 123 T CB 1.766 70.680 68.868 0.076 0.000 0.991 123 T HN 1.717 nan 8.240 nan 0.000 0.531 124 Y N -0.516 119.999 120.300 0.358 0.000 2.741 124 Y HA 0.663 5.213 4.550 0.000 0.000 0.339 124 Y C -1.494 174.420 175.900 0.023 0.000 1.226 124 Y CA -2.162 56.145 58.100 0.345 0.000 1.072 124 Y CB 0.733 39.341 38.460 0.247 0.000 1.331 124 Y HN 0.935 nan 8.280 nan 0.000 0.453 125 I N 0.783 121.338 120.570 -0.025 0.000 2.646 125 I HA 0.897 5.067 4.170 0.000 0.000 0.299 125 I C -1.545 174.620 176.117 0.080 0.000 1.036 125 I CA -1.329 59.858 61.300 -0.188 0.000 1.074 125 I CB 2.068 39.680 38.000 -0.648 0.000 1.258 125 I HN 0.676 nan 8.210 nan 0.000 0.430 126 V N 6.857 126.812 119.914 0.069 0.000 2.604 126 V HA 0.692 4.812 4.120 0.000 0.000 0.305 126 V C -0.572 175.450 176.094 -0.120 0.000 1.043 126 V CA -0.450 61.815 62.300 -0.058 0.000 0.888 126 V CB 2.005 33.797 31.823 -0.052 0.000 0.995 126 V HN 0.913 nan 8.190 nan 0.000 0.429 127 M N 4.650 124.140 119.600 -0.184 0.000 2.520 127 M HA 0.449 4.929 4.480 0.000 0.000 0.283 127 M C -0.297 175.886 176.300 -0.196 0.000 1.237 127 M CA -0.573 54.636 55.300 -0.152 0.000 0.885 127 M CB 2.766 35.291 32.600 -0.125 0.000 1.727 127 M HN 0.782 nan 8.290 nan 0.000 0.468 128 T N -1.391 113.064 114.554 -0.166 0.000 2.816 128 T HA 0.355 4.705 4.350 0.000 0.000 0.282 128 T C 1.048 175.594 174.700 -0.256 0.000 0.993 128 T CA -0.888 61.091 62.100 -0.203 0.000 0.994 128 T CB 0.930 69.719 68.868 -0.131 0.000 1.025 128 T HN 0.406 nan 8.240 nan 0.000 0.529 129 V N 1.576 121.254 119.914 -0.393 0.000 2.392 129 V HA -0.202 3.918 4.120 0.000 0.000 0.249 129 V C 2.989 178.957 176.094 -0.210 0.000 1.059 129 V CA 1.949 64.015 62.300 -0.390 0.000 1.051 129 V CB -1.114 30.362 31.823 -0.578 0.000 0.658 129 V HN 0.871 nan 8.190 nan 0.000 0.455 130 Q N -0.296 119.408 119.800 -0.160 0.000 2.050 130 Q HA -0.232 4.108 4.340 0.000 0.000 0.202 130 Q C 2.329 178.282 176.000 -0.080 0.000 0.980 130 Q CA 1.908 57.655 55.803 -0.094 0.000 0.840 130 Q CB -0.188 28.510 28.738 -0.066 0.000 0.898 130 Q HN 0.718 nan 8.270 nan 0.000 0.424 131 E N 0.100 120.247 120.200 -0.088 0.000 2.110 131 E HA -0.182 4.168 4.350 0.000 0.000 0.193 131 E C 1.720 178.277 176.600 -0.071 0.000 0.988 131 E CA 0.674 57.031 56.400 -0.072 0.000 0.804 131 E CB 0.049 29.704 29.700 -0.075 0.000 0.745 131 E HN 0.163 nan 8.360 nan 0.000 0.458 132 L N -0.014 121.153 121.223 -0.093 0.000 2.240 132 L HA 0.052 4.392 4.340 0.000 0.000 0.211 132 L C 1.096 177.930 176.870 -0.060 0.000 1.106 132 L CA 1.176 55.967 54.840 -0.081 0.000 0.793 132 L CB 0.095 42.088 42.059 -0.110 0.000 0.927 132 L HN 0.108 nan 8.230 nan 0.000 0.446 133 L N 2.008 123.194 121.223 -0.063 0.000 2.529 133 L HA 0.315 4.655 4.340 0.000 0.000 0.246 133 L C -2.297 174.557 176.870 -0.028 0.000 1.394 133 L CA -1.338 53.480 54.840 -0.037 0.000 0.906 133 L CB 1.225 43.263 42.059 -0.034 0.000 1.170 133 L HN -0.025 nan 8.230 nan 0.000 0.501 134 P HA -0.015 nan 4.420 nan 0.000 0.272 134 P C 0.390 177.688 177.300 -0.004 0.000 1.223 134 P CA 0.439 63.529 63.100 -0.017 0.000 0.784 134 P CB 1.349 33.039 31.700 -0.017 0.000 0.923 135 S N 0.611 116.309 115.700 -0.003 0.000 3.549 135 S HA -0.160 4.310 4.470 0.000 0.000 0.366 135 S C 0.432 175.047 174.600 0.025 0.000 1.012 135 S CA 0.634 58.839 58.200 0.007 0.000 1.141 135 S CB -1.921 61.286 63.200 0.011 0.000 0.910 135 S HN 0.837 nan 8.310 nan 0.000 0.471 136 S N 0.797 116.508 115.700 0.018 0.000 2.573 136 S HA 0.497 4.967 4.470 0.000 0.000 0.277 136 S C -0.054 174.593 174.600 0.078 0.000 1.346 136 S CA -0.409 57.819 58.200 0.046 0.000 1.034 136 S CB 0.659 63.869 63.200 0.018 0.000 0.879 136 S HN 0.732 nan 8.310 nan 0.000 0.528 137 F N 1.592 121.530 119.950 -0.020 0.000 2.375 137 F HA 0.683 5.210 4.527 0.000 0.000 0.333 137 F C 0.533 176.319 175.800 -0.023 0.000 1.104 137 F CA 0.489 58.478 58.000 -0.019 0.000 1.149 137 F CB 0.720 39.710 39.000 -0.016 0.000 1.190 137 F HN 0.958 nan 8.300 nan 0.000 0.533 138 G N 4.457 112.809 108.800 -0.747 0.000 2.687 138 G HA2 0.396 4.356 3.960 0.000 0.000 0.291 138 G HA3 0.396 4.356 3.960 0.000 0.000 0.291 138 G C -2.702 171.848 174.900 -0.583 0.000 1.420 138 G CA -1.164 43.657 45.100 -0.464 0.000 0.796 138 G HN 0.334 nan 8.290 nan 0.000 0.485 139 P HA -0.103 nan 4.420 nan 0.000 0.216 139 P C 1.311 178.475 177.300 -0.228 0.000 1.157 139 P CA 1.494 64.458 63.100 -0.226 0.000 0.880 139 P CB 0.255 31.857 31.700 -0.163 0.000 0.791 140 E N -0.633 119.436 120.200 -0.217 0.000 2.267 140 E HA -0.162 4.188 4.350 0.000 0.000 0.197 140 E C 1.180 177.671 176.600 -0.183 0.000 0.998 140 E CA 1.038 57.337 56.400 -0.168 0.000 0.830 140 E CB -0.880 28.738 29.700 -0.136 0.000 0.751 140 E HN 0.398 nan 8.360 nan 0.000 0.491 141 D N -0.251 119.969 120.400 -0.299 0.000 2.349 141 D HA 0.043 4.683 4.640 0.000 0.000 0.224 141 D C 0.487 176.712 176.300 -0.125 0.000 1.029 141 D CA 0.356 54.212 54.000 -0.240 0.000 0.879 141 D CB 0.309 40.878 40.800 -0.385 0.000 0.906 141 D HN 0.195 nan 8.370 nan 0.000 0.528 142 L N 0.000 121.153 121.223 -0.117 0.000 2.949 142 L HA 0.000 4.340 4.340 0.000 0.000 0.249 142 L CA 0.000 54.823 54.840 -0.029 0.000 0.813 142 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 142 L HN 0.000 nan 8.230 nan 0.000 0.502