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 3kx0_1_X DATA FIRST_RESID 4 DATA SEQUENCE EXDWDKTVGA AEDVRRIFEH IPAILVGLEG PDHRFVAVNA AYRGFSPLLD DATA SEQUENCE TVGQPAREVY PELEGQQIYE XLDRVYQTGE PQSGSEWRLQ XXXXXXXXEE DATA SEQUENCE RYFDFVVTPR RRADGSIEGV QLIVDDVTSR VRARQ 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.625 176.600 0.042 0.000 1.382 4 E CA 0.000 56.429 56.400 0.048 0.000 0.976 4 E CB 0.000 29.739 29.700 0.066 0.000 0.812 7 W N 2.207 123.507 121.300 -0.000 0.000 2.355 7 W HA -0.056 4.604 4.660 0.001 0.000 0.309 7 W C 1.850 178.370 176.519 0.002 0.000 1.206 7 W CA 1.073 58.419 57.345 0.000 0.000 1.284 7 W CB -0.235 29.224 29.460 -0.002 0.000 1.145 7 W HN 0.435 nan 8.180 nan 0.000 0.502 8 D N -0.259 120.286 120.400 0.241 0.000 2.190 8 D HA -0.157 4.484 4.640 0.001 0.000 0.200 8 D C 2.270 178.621 176.300 0.086 0.000 0.992 8 D CA 2.702 56.785 54.000 0.138 0.000 0.854 8 D CB -0.392 40.466 40.800 0.097 0.000 0.936 8 D HN 0.304 nan 8.370 nan 0.000 0.462 9 K N -0.398 120.043 120.400 0.068 0.000 2.334 9 K HA 0.143 4.464 4.320 0.001 0.000 0.195 9 K C 2.084 178.689 176.600 0.008 0.000 1.045 9 K CA 0.825 57.132 56.287 0.034 0.000 1.004 9 K CB -0.351 32.165 32.500 0.028 0.000 0.837 9 K HN 0.104 nan 8.250 nan 0.000 0.510 10 T N -0.650 113.897 114.554 -0.011 0.000 3.042 10 T HA 0.071 4.422 4.350 0.001 0.000 0.245 10 T C 1.881 176.532 174.700 -0.081 0.000 1.029 10 T CA 1.309 63.371 62.100 -0.063 0.000 1.120 10 T CB 0.604 69.402 68.868 -0.117 0.000 0.917 10 T HN 0.260 nan 8.240 nan 0.000 0.467 11 V N -0.147 119.723 119.914 -0.074 0.000 3.048 11 V HA 0.666 4.787 4.120 0.001 0.000 0.241 11 V C 0.641 176.755 176.094 0.033 0.000 1.129 11 V CA 1.463 63.733 62.300 -0.051 0.000 1.128 11 V CB 0.244 31.995 31.823 -0.119 0.000 0.849 11 V HN 0.607 nan 8.190 nan 0.000 0.475 12 G N -0.255 108.589 108.800 0.073 0.000 2.334 12 G HA2 0.474 4.434 3.960 0.001 0.000 0.566 12 G HA3 0.474 4.434 3.960 0.001 0.000 0.566 12 G C -0.415 174.550 174.900 0.108 0.000 1.413 12 G CA -0.274 44.874 45.100 0.079 0.000 0.993 12 G HN 1.361 nan 8.290 nan 0.000 0.642 13 A N 0.064 122.932 122.820 0.081 0.000 2.407 13 A HA 0.815 5.136 4.320 0.001 0.000 0.248 13 A C 1.743 179.371 177.584 0.072 0.000 1.082 13 A CA 0.988 53.069 52.037 0.073 0.000 0.785 13 A CB 0.703 19.733 19.000 0.051 0.000 1.020 13 A HN 2.496 nan 8.150 nan 0.000 0.489 14 A N 1.126 123.980 122.820 0.057 0.000 1.902 14 A HA -0.124 4.197 4.320 0.001 0.000 0.217 14 A C 1.750 179.357 177.584 0.038 0.000 1.181 14 A CA 1.907 53.969 52.037 0.043 0.000 0.623 14 A CB -0.616 18.387 19.000 0.006 0.000 0.818 14 A HN 0.916 nan 8.150 nan 0.000 0.443 15 E N -0.373 119.848 120.200 0.035 0.000 2.150 15 E HA -0.164 4.187 4.350 0.001 0.000 0.193 15 E C 1.377 178.012 176.600 0.058 0.000 0.985 15 E CA 1.075 57.499 56.400 0.040 0.000 0.814 15 E CB -0.126 29.594 29.700 0.033 0.000 0.752 15 E HN 0.531 nan 8.360 nan 0.000 0.466 16 D N -0.017 120.418 120.400 0.059 0.000 2.103 16 D HA -0.105 4.536 4.640 0.001 0.000 0.199 16 D C 2.049 178.402 176.300 0.087 0.000 0.978 16 D CA 0.728 54.767 54.000 0.066 0.000 0.829 16 D CB -0.189 40.644 40.800 0.055 0.000 0.981 16 D HN -0.016 nan 8.370 nan 0.000 0.464 17 V N 0.991 120.958 119.914 0.089 0.000 2.343 17 V HA -0.228 3.893 4.120 0.001 0.000 0.247 17 V C 2.521 178.697 176.094 0.137 0.000 1.051 17 V CA 1.670 64.037 62.300 0.111 0.000 1.036 17 V CB -0.478 31.409 31.823 0.107 0.000 0.654 17 V HN 0.146 nan 8.190 nan 0.000 0.451 18 R N 0.338 120.897 120.500 0.099 0.000 2.091 18 R HA -0.221 4.120 4.340 0.001 0.000 0.238 18 R C 2.508 178.931 176.300 0.206 0.000 1.136 18 R CA 2.094 58.261 56.100 0.112 0.000 0.959 18 R CB -0.322 30.009 30.300 0.053 0.000 0.856 18 R HN 0.430 nan 8.270 nan 0.000 0.437 19 R N 0.170 120.775 120.500 0.176 0.000 2.096 19 R HA -0.091 4.250 4.340 0.001 0.000 0.235 19 R C 2.067 178.547 176.300 0.300 0.000 1.127 19 R CA 1.302 57.538 56.100 0.226 0.000 0.968 19 R CB -0.076 30.317 30.300 0.156 0.000 0.861 19 R HN 0.239 nan 8.270 nan 0.000 0.440 20 I N 0.445 121.147 120.570 0.220 0.000 2.163 20 I HA -0.267 3.904 4.170 0.001 0.000 0.240 20 I C 2.178 178.437 176.117 0.236 0.000 1.081 20 I CA 1.197 62.616 61.300 0.198 0.000 1.353 20 I CB -1.332 36.753 38.000 0.142 0.000 1.054 20 I HN 0.165 nan 8.210 nan 0.000 0.407 21 F N 2.297 122.305 119.950 0.097 0.000 2.087 21 F HA -0.279 4.249 4.527 0.002 0.000 0.299 21 F C 2.579 178.415 175.800 0.060 0.000 1.100 21 F CA 1.930 59.973 58.000 0.072 0.000 1.226 21 F CB -0.187 38.849 39.000 0.059 0.000 0.983 21 F HN 0.074 nan 8.300 nan 0.000 0.479 22 E N -0.192 120.135 120.200 0.213 0.000 2.160 22 E HA -0.247 4.104 4.350 0.001 0.000 0.195 22 E C 1.676 178.144 176.600 -0.221 0.000 0.991 22 E CA 1.820 58.209 56.400 -0.017 0.000 0.810 22 E CB -0.373 29.298 29.700 -0.047 0.000 0.742 22 E HN 0.651 nan 8.360 nan 0.000 0.466 23 H N -1.274 117.792 119.070 -0.006 0.000 2.652 23 H HA 0.180 4.737 4.556 0.001 0.000 0.274 23 H C 0.233 175.537 175.328 -0.039 0.000 1.021 23 H CA -0.496 55.545 56.048 -0.012 0.000 1.187 23 H CB 0.584 30.355 29.762 0.015 0.000 1.505 23 H HN -0.020 nan 8.280 nan 0.000 0.530 24 I N 4.128 124.700 120.570 0.004 0.000 2.741 24 I HA -0.043 4.128 4.170 0.001 0.000 0.288 24 I C -1.762 174.326 176.117 -0.049 0.000 1.192 24 I CA -1.649 59.630 61.300 -0.035 0.000 1.426 24 I CB 0.342 38.281 38.000 -0.102 0.000 1.367 24 I HN 0.094 nan 8.210 nan 0.000 0.563 25 P HA 0.293 nan 4.420 nan 0.000 0.226 25 P C -0.653 176.636 177.300 -0.019 0.000 1.783 25 P CA 0.025 63.120 63.100 -0.008 0.000 0.980 25 P CB 0.192 31.898 31.700 0.010 0.000 1.967 26 A N 1.762 124.555 122.820 -0.044 0.000 2.597 26 A HA 0.511 4.832 4.320 0.001 0.000 0.292 26 A C -0.921 176.621 177.584 -0.070 0.000 1.057 26 A CA -0.742 51.271 52.037 -0.040 0.000 0.674 26 A CB 0.691 19.669 19.000 -0.036 0.000 1.278 26 A HN 0.133 nan 8.150 nan 0.000 0.416 27 I N 1.576 122.113 120.570 -0.055 0.000 2.379 27 I HA 0.286 4.456 4.170 0.001 0.000 0.290 27 I C -0.952 175.126 176.117 -0.064 0.000 1.063 27 I CA -0.158 61.099 61.300 -0.071 0.000 1.351 27 I CB 0.506 38.415 38.000 -0.151 0.000 1.410 27 I HN 0.350 nan 8.210 nan 0.000 0.505 28 L N 8.018 129.193 121.223 -0.080 0.000 2.386 28 L HA 0.661 5.001 4.340 0.001 0.000 0.271 28 L C -0.376 176.506 176.870 0.021 0.000 0.993 28 L CA -0.769 54.028 54.840 -0.073 0.000 0.819 28 L CB 2.056 43.947 42.059 -0.280 0.000 1.294 28 L HN 0.192 nan 8.230 nan 0.000 0.414 29 V N 0.827 120.780 119.914 0.065 0.000 2.808 29 V HA 0.877 4.998 4.120 0.001 0.000 0.308 29 V C 0.013 176.148 176.094 0.069 0.000 1.099 29 V CA -0.783 61.528 62.300 0.018 0.000 0.920 29 V CB 1.962 33.697 31.823 -0.146 0.000 1.014 29 V HN 0.820 nan 8.190 nan 0.000 0.425 30 G N 3.374 112.216 108.800 0.069 0.000 2.461 30 G HA2 0.800 4.761 3.960 0.001 0.000 0.323 30 G HA3 0.800 4.761 3.960 0.001 0.000 0.323 30 G C -1.298 173.576 174.900 -0.042 0.000 1.229 30 G CA -0.577 44.531 45.100 0.013 0.000 0.941 30 G HN 0.584 nan 8.290 nan 0.000 0.477 31 L N 0.725 121.915 121.223 -0.056 0.000 2.354 31 L HA 0.762 5.103 4.340 0.001 0.000 0.264 31 L C -0.497 176.368 176.870 -0.007 0.000 1.008 31 L CA -1.189 53.600 54.840 -0.086 0.000 0.819 31 L CB 2.569 44.556 42.059 -0.120 0.000 1.339 31 L HN 0.712 nan 8.230 nan 0.000 0.420 32 E N 0.679 120.863 120.200 -0.027 0.000 2.293 32 E HA 0.772 5.122 4.350 0.001 0.000 0.270 32 E C -0.253 176.300 176.600 -0.078 0.000 0.879 32 E CA -0.178 56.220 56.400 -0.004 0.000 0.756 32 E CB 2.033 31.731 29.700 -0.003 0.000 1.208 32 E HN 0.898 nan 8.360 nan 0.000 0.428 33 G N 3.110 111.887 108.800 -0.037 0.000 2.829 33 G HA2 -0.163 3.798 3.960 0.001 0.000 0.628 33 G HA3 -0.163 3.798 3.960 0.001 0.000 0.628 33 G C -1.764 172.663 174.900 -0.787 0.000 1.412 33 G CA -0.406 44.577 45.100 -0.195 0.000 0.864 33 G HN 0.564 nan 8.290 nan 0.000 0.544 34 P HA 0.068 nan 4.420 nan 0.000 0.230 34 P C 0.508 177.270 177.300 -0.897 0.000 1.158 34 P CA 1.441 63.881 63.100 -1.099 0.000 0.769 34 P CB 0.187 31.622 31.700 -0.442 0.000 0.807 35 D N -1.525 118.490 120.400 -0.643 0.000 2.402 35 D HA 0.017 4.658 4.640 0.001 0.000 0.216 35 D C -0.008 176.077 176.300 -0.359 0.000 1.128 35 D CA -0.133 53.601 54.000 -0.443 0.000 0.833 35 D CB -0.365 40.296 40.800 -0.232 0.000 0.971 35 D HN 0.240 nan 8.370 nan 0.000 0.503 36 H N 0.494 119.412 119.070 -0.252 0.000 2.672 36 H HA -0.167 4.390 4.556 0.001 0.000 0.325 36 H C 0.065 175.245 175.328 -0.246 0.000 1.158 36 H CA 0.568 56.476 56.048 -0.233 0.000 1.134 36 H CB -2.022 27.626 29.762 -0.190 0.000 1.553 36 H HN 0.270 nan 8.280 nan 0.000 0.419 37 R N 0.005 120.433 120.500 -0.120 0.000 2.491 37 R HA 0.195 4.535 4.340 0.001 0.000 0.283 37 R C 0.496 176.746 176.300 -0.083 0.000 1.072 37 R CA -0.455 55.607 56.100 -0.064 0.000 1.048 37 R CB 0.421 30.704 30.300 -0.027 0.000 0.983 37 R HN 0.002 nan 8.270 nan 0.000 0.450 38 F N 1.645 121.601 119.950 0.009 0.000 2.578 38 F HA -0.055 4.473 4.527 0.001 0.000 0.376 38 F C 1.380 177.165 175.800 -0.024 0.000 1.085 38 F CA 0.332 58.326 58.000 -0.010 0.000 1.260 38 F CB 0.617 39.609 39.000 -0.013 0.000 1.095 38 F HN 0.259 nan 8.300 nan 0.000 0.573 39 V N 2.031 122.014 119.914 0.116 0.000 3.480 39 V HA 0.477 4.597 4.120 0.001 0.000 0.263 39 V C 0.137 176.234 176.094 0.005 0.000 1.442 39 V CA 0.504 62.826 62.300 0.037 0.000 1.053 39 V CB 0.482 32.299 31.823 -0.010 0.000 0.846 39 V HN 0.809 nan 8.190 nan 0.000 0.440 40 A N 0.539 123.384 122.820 0.040 0.000 2.547 40 A HA 0.703 5.023 4.320 0.001 0.000 0.298 40 A C -1.346 176.358 177.584 0.200 0.000 1.062 40 A CA -0.119 51.921 52.037 0.005 0.000 0.748 40 A CB 1.667 20.471 19.000 -0.327 0.000 1.288 40 A HN 0.851 nan 8.150 nan 0.000 0.396 41 V N 0.601 120.689 119.914 0.290 0.000 2.851 41 V HA 0.807 4.927 4.120 0.001 0.000 0.307 41 V C -0.669 175.604 176.094 0.299 0.000 1.129 41 V CA -0.853 61.578 62.300 0.217 0.000 0.932 41 V CB 1.670 33.462 31.823 -0.053 0.000 1.024 41 V HN 1.282 nan 8.190 nan 0.000 0.426 42 N N 3.606 122.379 118.700 0.122 0.000 2.538 42 N HA 0.675 5.416 4.740 0.001 0.000 0.292 42 N C 1.118 176.640 175.510 0.021 0.000 1.262 42 N CA -0.186 52.841 53.050 -0.038 0.000 0.976 42 N CB 1.455 39.654 38.487 -0.481 0.000 1.161 42 N HN 0.923 nan 8.380 nan 0.000 0.598 43 A N -0.266 122.521 122.820 -0.055 0.000 1.933 43 A HA 0.021 4.342 4.320 0.001 0.000 0.218 43 A C 2.152 179.743 177.584 0.012 0.000 1.175 43 A CA 2.287 54.306 52.037 -0.030 0.000 0.628 43 A CB -1.464 17.474 19.000 -0.103 0.000 0.814 43 A HN 0.870 nan 8.150 nan 0.000 0.444 44 A N -1.396 121.418 122.820 -0.010 0.000 1.877 44 A HA -0.134 4.187 4.320 0.001 0.000 0.216 44 A C 2.145 179.760 177.584 0.052 0.000 1.186 44 A CA 1.675 53.720 52.037 0.013 0.000 0.620 44 A CB -0.894 18.094 19.000 -0.020 0.000 0.822 44 A HN 0.723 nan 8.150 nan 0.000 0.443 45 Y N 0.612 120.888 120.300 -0.041 0.000 2.128 45 Y HA -0.247 4.306 4.550 0.005 0.000 0.284 45 Y C 2.546 178.541 175.900 0.160 0.000 1.154 45 Y CA 2.276 60.375 58.100 -0.001 0.000 1.149 45 Y CB -0.210 38.242 38.460 -0.014 0.000 0.976 45 Y HN 0.245 nan 8.280 nan 0.000 0.505 46 R N -0.471 120.179 120.500 0.250 0.000 2.152 46 R HA -0.099 4.242 4.340 0.001 0.000 0.232 46 R C 2.488 178.826 176.300 0.063 0.000 1.117 46 R CA 0.874 57.075 56.100 0.169 0.000 0.981 46 R CB -0.742 29.645 30.300 0.145 0.000 0.870 46 R HN 0.521 nan 8.270 nan 0.000 0.451 47 G N 0.894 109.731 108.800 0.062 0.000 2.408 47 G HA2 -0.282 3.679 3.960 0.001 0.000 0.217 47 G HA3 -0.282 3.679 3.960 0.001 0.000 0.217 47 G C 1.239 176.171 174.900 0.054 0.000 1.150 47 G CA 0.322 45.451 45.100 0.048 0.000 0.776 47 G HN 0.437 nan 8.290 nan 0.000 0.542 48 F N 0.754 120.608 119.950 -0.160 0.000 2.558 48 F HA 0.398 4.927 4.527 0.003 0.000 0.298 48 F C 0.769 176.423 175.800 -0.244 0.000 1.119 48 F CA 0.740 58.628 58.000 -0.186 0.000 1.451 48 F CB 0.433 39.291 39.000 -0.237 0.000 1.091 48 F HN 0.076 nan 8.300 nan 0.000 0.563 49 S N 0.984 116.542 115.700 -0.237 0.000 2.673 49 S HA 0.393 4.863 4.470 0.001 0.000 0.256 49 S C -2.557 172.012 174.600 -0.051 0.000 1.141 49 S CA -1.062 56.984 58.200 -0.255 0.000 1.109 49 S CB 1.099 64.188 63.200 -0.186 0.000 1.101 49 S HN -0.086 nan 8.310 nan 0.000 0.471 50 P HA 0.256 nan 4.420 nan 0.000 0.253 50 P C -0.816 176.477 177.300 -0.012 0.000 1.508 50 P CA 0.002 63.092 63.100 -0.017 0.000 0.883 50 P CB -0.164 31.520 31.700 -0.028 0.000 1.519 51 L N 0.067 121.287 121.223 -0.005 0.000 2.259 51 L HA 0.219 4.559 4.340 0.001 0.000 0.288 51 L C 0.423 177.265 176.870 -0.047 0.000 1.051 51 L CA 0.211 55.026 54.840 -0.041 0.000 0.824 51 L CB 0.327 42.330 42.059 -0.092 0.000 1.206 51 L HN -0.016 nan 8.230 nan 0.000 0.429 52 L N 1.251 122.448 121.223 -0.043 0.000 2.664 52 L HA 0.479 4.820 4.340 0.001 0.000 0.253 52 L C 0.254 177.090 176.870 -0.057 0.000 1.293 52 L CA -0.428 54.389 54.840 -0.039 0.000 1.280 52 L CB 0.733 42.786 42.059 -0.009 0.000 1.993 52 L HN 0.544 nan 8.230 nan 0.000 0.577 53 D N 0.416 120.793 120.400 -0.039 0.000 2.697 53 D HA -0.181 4.459 4.640 0.001 0.000 0.235 53 D C 0.944 177.210 176.300 -0.057 0.000 1.167 53 D CA 1.175 55.153 54.000 -0.036 0.000 0.656 53 D CB -0.338 40.445 40.800 -0.029 0.000 1.025 53 D HN 0.723 nan 8.370 nan 0.000 0.419 54 T N -2.343 112.162 114.554 -0.082 0.000 2.971 54 T HA 0.144 4.494 4.350 0.001 0.000 0.252 54 T C 0.852 175.501 174.700 -0.086 0.000 1.022 54 T CA 0.187 62.196 62.100 -0.151 0.000 0.980 54 T CB 0.401 69.083 68.868 -0.311 0.000 1.044 54 T HN 0.025 nan 8.240 nan 0.000 0.501 55 V N 1.940 121.841 119.914 -0.021 0.000 2.694 55 V HA 0.427 4.548 4.120 0.001 0.000 0.306 55 V C 1.845 177.978 176.094 0.065 0.000 1.054 55 V CA 1.540 63.875 62.300 0.057 0.000 1.161 55 V CB 0.404 32.249 31.823 0.038 0.000 0.916 55 V HN 0.790 nan 8.190 nan 0.000 0.490 56 G N 3.543 112.406 108.800 0.104 0.000 2.308 56 G HA2 -0.202 3.758 3.960 0.001 0.000 0.221 56 G HA3 -0.202 3.758 3.960 0.001 0.000 0.221 56 G C 0.177 175.123 174.900 0.077 0.000 1.032 56 G CA 0.123 45.262 45.100 0.065 0.000 0.623 56 G HN 0.662 nan 8.290 nan 0.000 0.506 57 Q N 1.754 121.625 119.800 0.118 0.000 2.340 57 Q HA 0.485 4.825 4.340 0.001 0.000 0.249 57 Q C -2.494 173.608 176.000 0.170 0.000 0.957 57 Q CA -1.627 54.243 55.803 0.112 0.000 0.882 57 Q CB 1.013 29.802 28.738 0.086 0.000 1.235 57 Q HN 0.240 nan 8.270 nan 0.000 0.439 58 P HA -0.025 nan 4.420 nan 0.000 0.271 58 P C -0.364 177.018 177.300 0.138 0.000 1.216 58 P CA 0.155 63.284 63.100 0.049 0.000 0.771 58 P CB 0.906 32.595 31.700 -0.019 0.000 0.864 59 A N 4.661 127.548 122.820 0.112 0.000 1.869 59 A HA -0.309 4.012 4.320 0.001 0.000 0.218 59 A C 2.375 180.146 177.584 0.313 0.000 1.203 59 A CA 2.908 55.131 52.037 0.310 0.000 0.638 59 A CB -1.860 17.250 19.000 0.183 0.000 0.831 59 A HN 0.513 nan 8.150 nan 0.000 0.450 60 R N -0.061 120.449 120.500 0.016 0.000 2.261 60 R HA -0.141 4.199 4.340 0.001 0.000 0.236 60 R C 1.854 178.134 176.300 -0.033 0.000 1.141 60 R CA 2.229 58.174 56.100 -0.258 0.000 1.001 60 R CB -1.253 28.708 30.300 -0.566 0.000 0.866 60 R HN 0.873 nan 8.270 nan 0.000 0.468 61 E N -0.125 120.089 120.200 0.022 0.000 2.340 61 E HA -0.024 4.327 4.350 0.001 0.000 0.194 61 E C 1.846 178.441 176.600 -0.007 0.000 0.996 61 E CA 0.937 57.340 56.400 0.005 0.000 0.869 61 E CB 0.309 30.009 29.700 0.000 0.000 0.835 61 E HN 0.444 nan 8.360 nan 0.000 0.493 62 V N -1.009 118.895 119.914 -0.015 0.000 3.307 62 V HA 0.111 4.232 4.120 0.001 0.000 0.253 62 V C 0.046 175.914 176.094 -0.375 0.000 1.149 62 V CA 0.288 62.445 62.300 -0.239 0.000 1.112 62 V CB -0.113 31.478 31.823 -0.387 0.000 0.777 62 V HN 0.149 nan 8.190 nan 0.000 0.464 63 Y N 1.120 121.542 120.300 0.204 0.000 2.553 63 Y HA 0.564 5.114 4.550 -0.000 0.000 0.369 63 Y C -2.145 173.890 175.900 0.226 0.000 0.964 63 Y CA -2.598 55.626 58.100 0.207 0.000 1.156 63 Y CB 0.677 39.295 38.460 0.263 0.000 1.218 63 Y HN 0.278 nan 8.280 nan 0.000 0.630 64 P HA -0.073 nan 4.420 nan 0.000 0.229 64 P C 1.287 178.688 177.300 0.167 0.000 1.160 64 P CA 1.039 64.233 63.100 0.157 0.000 0.777 64 P CB 0.528 32.270 31.700 0.070 0.000 0.814 65 E N -0.480 119.821 120.200 0.168 0.000 2.333 65 E HA -0.090 4.261 4.350 0.001 0.000 0.198 65 E C 1.090 177.770 176.600 0.134 0.000 1.007 65 E CA 0.557 57.032 56.400 0.125 0.000 0.845 65 E CB -0.251 29.510 29.700 0.102 0.000 0.766 65 E HN 0.197 nan 8.360 nan 0.000 0.507 66 L N 0.569 121.915 121.223 0.205 0.000 2.332 66 L HA 0.623 4.963 4.340 0.001 0.000 0.269 66 L C -0.085 177.014 176.870 0.381 0.000 1.016 66 L CA -0.622 54.343 54.840 0.210 0.000 0.809 66 L CB 1.359 43.478 42.059 0.100 0.000 1.280 66 L HN -0.199 nan 8.230 nan 0.000 0.447 67 E N 0.816 121.228 120.200 0.352 0.000 2.404 67 E HA 0.469 4.820 4.350 0.001 0.000 0.298 67 E C 0.460 177.266 176.600 0.344 0.000 0.908 67 E CA 0.003 56.612 56.400 0.350 0.000 0.808 67 E CB 0.788 30.578 29.700 0.150 0.000 1.380 67 E HN 1.792 nan 8.360 nan 0.000 0.392 68 G N 4.133 113.274 108.800 0.569 0.000 2.439 68 G HA2 -0.285 3.676 3.960 0.001 0.000 0.305 68 G HA3 -0.285 3.676 3.960 0.001 0.000 0.305 68 G C 0.080 175.114 174.900 0.224 0.000 0.966 68 G CA 1.383 46.702 45.100 0.366 0.000 0.890 68 G HN 0.375 nan 8.290 nan 0.000 0.513 69 Q N -0.731 119.182 119.800 0.188 0.000 2.526 69 Q HA 0.259 4.600 4.340 0.001 0.000 0.238 69 Q C -0.244 175.785 176.000 0.049 0.000 0.866 69 Q CA -0.681 55.179 55.803 0.096 0.000 0.801 69 Q CB 0.673 29.457 28.738 0.077 0.000 1.380 69 Q HN 0.453 nan 8.270 nan 0.000 0.446 70 Q N 3.303 123.144 119.800 0.068 0.000 2.175 70 Q HA 0.132 4.473 4.340 0.001 0.000 0.225 70 Q C 0.973 177.110 176.000 0.229 0.000 0.837 70 Q CA -0.115 55.758 55.803 0.116 0.000 1.032 70 Q CB 0.688 29.449 28.738 0.040 0.000 1.137 70 Q HN 0.649 nan 8.270 nan 0.000 0.483 71 I N -0.864 119.790 120.570 0.139 0.000 2.296 71 I HA -0.137 4.034 4.170 0.001 0.000 0.242 71 I C 1.548 177.601 176.117 -0.106 0.000 1.087 71 I CA 1.347 62.644 61.300 -0.006 0.000 1.393 71 I CB -0.523 37.342 38.000 -0.227 0.000 1.093 71 I HN 0.006 nan 8.210 nan 0.000 0.421 72 Y N 2.111 122.407 120.300 -0.006 0.000 2.283 72 Y HA -0.157 4.394 4.550 0.001 0.000 0.285 72 Y C 1.830 177.728 175.900 -0.003 0.000 1.176 72 Y CA 1.362 59.436 58.100 -0.043 0.000 1.229 72 Y CB -0.944 37.527 38.460 0.019 0.000 0.975 72 Y HN 0.361 nan 8.280 nan 0.000 0.537 76 D N 1.291 121.805 120.400 0.189 0.000 2.104 76 D HA -0.184 4.457 4.640 0.001 0.000 0.194 76 D C 1.879 178.323 176.300 0.241 0.000 0.994 76 D CA 1.919 56.099 54.000 0.301 0.000 0.830 76 D CB -0.022 40.916 40.800 0.229 0.000 0.959 76 D HN 0.291 nan 8.370 nan 0.000 0.452 77 R N 0.698 121.297 120.500 0.165 0.000 2.096 77 R HA -0.092 4.248 4.340 0.001 0.000 0.235 77 R C 1.933 178.307 176.300 0.123 0.000 1.127 77 R CA 1.208 57.386 56.100 0.131 0.000 0.968 77 R CB -0.433 29.932 30.300 0.108 0.000 0.861 77 R HN 0.030 nan 8.270 nan 0.000 0.440 78 V N 0.371 120.363 119.914 0.129 0.000 2.358 78 V HA -0.219 3.901 4.120 0.001 0.000 0.246 78 V C 2.078 178.254 176.094 0.137 0.000 1.047 78 V CA 1.852 64.219 62.300 0.111 0.000 1.035 78 V CB -0.794 31.086 31.823 0.095 0.000 0.658 78 V HN 0.388 nan 8.190 nan 0.000 0.452 79 Y N 1.026 121.386 120.300 0.100 0.000 2.133 79 Y HA -0.252 4.299 4.550 0.001 0.000 0.287 79 Y C 2.696 178.630 175.900 0.057 0.000 1.134 79 Y CA 2.037 60.195 58.100 0.096 0.000 1.133 79 Y CB -0.189 38.365 38.460 0.158 0.000 0.987 79 Y HN 0.269 nan 8.280 nan 0.000 0.502 80 Q N -1.132 118.767 119.800 0.165 0.000 2.046 80 Q HA -0.145 4.195 4.340 0.001 0.000 0.200 80 Q C 2.110 178.103 176.000 -0.011 0.000 0.975 80 Q CA 2.351 58.192 55.803 0.063 0.000 0.836 80 Q CB -0.245 28.569 28.738 0.126 0.000 0.896 80 Q HN 0.606 nan 8.270 nan 0.000 0.428 81 T N -4.599 109.965 114.554 0.017 0.000 3.014 81 T HA 0.293 4.644 4.350 0.001 0.000 0.250 81 T C 1.421 176.116 174.700 -0.008 0.000 1.060 81 T CA 0.495 62.599 62.100 0.007 0.000 1.040 81 T CB 0.692 69.578 68.868 0.029 0.000 0.971 81 T HN 0.436 nan 8.240 nan 0.000 0.497 82 G N 1.642 110.434 108.800 -0.013 0.000 2.168 82 G HA2 -0.257 3.704 3.960 0.001 0.000 0.263 82 G HA3 -0.257 3.704 3.960 0.001 0.000 0.263 82 G C -0.239 174.665 174.900 0.007 0.000 0.977 82 G CA 0.236 45.327 45.100 -0.014 0.000 0.659 82 G HN 0.685 nan 8.290 nan 0.000 0.533 83 E N 1.567 121.779 120.200 0.020 0.000 2.257 83 E HA 0.355 4.706 4.350 0.001 0.000 0.278 83 E C -2.210 174.409 176.600 0.031 0.000 1.049 83 E CA -1.734 54.681 56.400 0.024 0.000 0.876 83 E CB 0.745 30.463 29.700 0.030 0.000 1.035 83 E HN 0.212 nan 8.360 nan 0.000 0.419 84 P HA -0.054 nan 4.420 nan 0.000 0.267 84 P C -0.935 176.381 177.300 0.027 0.000 1.200 84 P CA 0.124 63.239 63.100 0.025 0.000 0.772 84 P CB 0.512 32.220 31.700 0.012 0.000 0.855 85 Q N 1.089 120.911 119.800 0.037 0.000 2.347 85 Q HA 0.570 4.911 4.340 0.001 0.000 0.271 85 Q C -1.280 174.709 176.000 -0.020 0.000 1.064 85 Q CA -0.475 55.349 55.803 0.036 0.000 0.800 85 Q CB 1.451 30.243 28.738 0.091 0.000 1.304 85 Q HN 0.321 nan 8.270 nan 0.000 0.438 86 S N 0.885 116.500 115.700 -0.142 0.000 2.503 86 S HA 0.873 5.344 4.470 0.001 0.000 0.301 86 S C -0.732 173.440 174.600 -0.713 0.000 1.087 86 S CA -0.562 57.394 58.200 -0.407 0.000 1.042 86 S CB 1.733 64.781 63.200 -0.253 0.000 1.043 86 S HN 0.711 nan 8.310 nan 0.000 0.489 87 G N 0.480 108.262 108.800 -1.698 0.000 2.481 87 G HA2 0.607 4.567 3.960 0.001 0.000 0.315 87 G HA3 0.607 4.567 3.960 0.001 0.000 0.315 87 G C -1.232 173.194 174.900 -0.791 0.000 1.231 87 G CA -0.511 43.667 45.100 -1.536 0.000 0.968 87 G HN 0.566 nan 8.290 nan 0.000 0.482 88 S N 0.110 115.744 115.700 -0.111 0.000 2.659 88 S HA 0.439 4.909 4.470 0.001 0.000 0.312 88 S C -0.080 174.739 174.600 0.366 0.000 1.114 88 S CA -0.397 57.842 58.200 0.065 0.000 1.063 88 S CB 0.427 63.659 63.200 0.054 0.000 0.996 88 S HN 0.722 nan 8.310 nan 0.000 0.478 89 E N 1.994 122.390 120.200 0.326 0.000 2.287 89 E HA -0.176 4.175 4.350 0.001 0.000 0.229 89 E C -1.457 175.540 176.600 0.662 0.000 1.194 89 E CA 0.481 57.129 56.400 0.413 0.000 0.704 89 E CB -1.001 28.834 29.700 0.225 0.000 1.216 89 E HN 0.516 nan 8.360 nan 0.000 0.381 90 W N 0.553 122.045 121.300 0.319 0.000 2.322 90 W HA 0.429 5.088 4.660 -0.001 0.000 0.307 90 W C 1.230 177.843 176.519 0.157 0.000 1.220 90 W CA -0.121 57.384 57.345 0.267 0.000 1.210 90 W CB 0.231 29.879 29.460 0.313 0.000 1.223 90 W HN 0.259 nan 8.180 nan 0.000 0.511 91 R N 1.550 122.112 120.500 0.103 0.000 2.594 91 R HA 0.806 5.146 4.340 0.001 0.000 0.272 91 R C -0.697 175.590 176.300 -0.021 0.000 1.074 91 R CA 0.230 56.170 56.100 -0.266 0.000 1.105 91 R CB -0.334 29.739 30.300 -0.377 0.000 1.008 91 R HN 1.150 nan 8.270 nan 0.000 0.472 92 L N 0.443 121.647 121.223 -0.032 0.000 2.555 92 L HA 0.824 5.164 4.340 0.001 0.000 0.264 92 L C 0.221 177.088 176.870 -0.005 0.000 0.972 92 L CA -0.282 54.586 54.840 0.047 0.000 0.876 92 L CB 0.388 42.551 42.059 0.173 0.000 1.216 92 L HN 1.495 nan 8.230 nan 0.000 0.415 103 E N 1.018 121.205 120.200 -0.022 0.000 2.316 103 E HA 0.498 4.849 4.350 0.001 0.000 0.254 103 E C -0.997 175.552 176.600 -0.085 0.000 0.902 103 E CA -0.615 55.750 56.400 -0.059 0.000 0.801 103 E CB 0.700 30.378 29.700 -0.036 0.000 1.270 103 E HN 0.393 nan 8.360 nan 0.000 0.414 104 R N 2.553 122.967 120.500 -0.144 0.000 2.873 104 R HA 0.491 4.832 4.340 0.001 0.000 0.264 104 R C -1.184 174.870 176.300 -0.410 0.000 1.026 104 R CA -0.787 55.206 56.100 -0.178 0.000 1.002 104 R CB 1.212 31.470 30.300 -0.070 0.000 1.174 104 R HN 0.459 nan 8.270 nan 0.000 0.488 105 Y N 0.137 120.235 120.300 -0.337 0.000 2.425 105 Y HA 0.490 5.039 4.550 -0.002 0.000 0.344 105 Y C -0.619 175.007 175.900 -0.457 0.000 0.969 105 Y CA -0.599 57.388 58.100 -0.188 0.000 1.052 105 Y CB 1.726 40.142 38.460 -0.072 0.000 1.215 105 Y HN 0.344 nan 8.280 nan 0.000 0.451 106 F N 1.867 122.005 119.950 0.312 0.000 2.547 106 F HA 0.410 4.937 4.527 0.000 0.000 0.316 106 F C -0.465 175.462 175.800 0.212 0.000 1.121 106 F CA -1.104 57.034 58.000 0.231 0.000 0.911 106 F CB 1.584 40.702 39.000 0.196 0.000 1.179 106 F HN 0.385 nan 8.300 nan 0.000 0.443 107 D N 2.770 123.330 120.400 0.267 0.000 2.253 107 D HA 0.614 5.255 4.640 0.001 0.000 0.249 107 D C -0.709 175.669 176.300 0.130 0.000 1.049 107 D CA 0.182 54.226 54.000 0.073 0.000 0.929 107 D CB 1.560 42.360 40.800 0.002 0.000 1.176 107 D HN 0.326 nan 8.370 nan 0.000 0.437 108 F N -1.288 118.589 119.950 -0.122 0.000 2.719 108 F HA 0.568 5.095 4.527 -0.000 0.000 0.309 108 F C -1.783 173.926 175.800 -0.151 0.000 1.138 108 F CA -1.269 56.641 58.000 -0.150 0.000 0.943 108 F CB 0.994 39.855 39.000 -0.231 0.000 1.304 108 F HN 0.131 nan 8.300 nan 0.000 0.445 109 V N 2.750 122.717 119.914 0.089 0.000 2.638 109 V HA 0.837 4.957 4.120 0.001 0.000 0.306 109 V C -1.806 174.363 176.094 0.124 0.000 1.052 109 V CA -0.663 61.661 62.300 0.041 0.000 0.885 109 V CB 1.889 33.696 31.823 -0.026 0.000 0.999 109 V HN 0.896 nan 8.190 nan 0.000 0.424 110 V N 6.128 126.118 119.914 0.126 0.000 2.417 110 V HA 0.707 4.828 4.120 0.001 0.000 0.291 110 V C 0.341 176.464 176.094 0.048 0.000 1.024 110 V CA 0.013 62.356 62.300 0.072 0.000 0.861 110 V CB 1.710 33.565 31.823 0.054 0.000 0.985 110 V HN 1.075 nan 8.190 nan 0.000 0.436 111 T N 3.373 117.951 114.554 0.039 0.000 2.924 111 T HA 0.709 5.060 4.350 0.001 0.000 0.291 111 T C -2.954 171.771 174.700 0.043 0.000 1.045 111 T CA -2.378 59.744 62.100 0.036 0.000 1.015 111 T CB 2.564 71.450 68.868 0.029 0.000 1.103 111 T HN 0.456 nan 8.240 nan 0.000 0.496 112 P HA 0.372 nan 4.420 nan 0.000 0.276 112 P C -0.991 176.329 177.300 0.033 0.000 1.244 112 P CA -0.701 62.420 63.100 0.035 0.000 0.801 112 P CB 0.943 32.647 31.700 0.007 0.000 1.006 113 R N 1.608 122.130 120.500 0.036 0.000 2.409 113 R HA 0.378 4.719 4.340 0.001 0.000 0.313 113 R C -0.218 176.094 176.300 0.021 0.000 0.953 113 R CA -0.617 55.507 56.100 0.040 0.000 0.849 113 R CB 1.035 31.369 30.300 0.057 0.000 1.171 113 R HN 0.442 nan 8.270 nan 0.000 0.458 114 R N 3.271 123.784 120.500 0.021 0.000 2.474 114 R HA 0.397 4.738 4.340 0.001 0.000 0.295 114 R C -0.011 176.306 176.300 0.029 0.000 0.980 114 R CA -0.899 55.205 56.100 0.007 0.000 0.934 114 R CB 1.862 32.162 30.300 0.001 0.000 1.101 114 R HN 0.478 nan 8.270 nan 0.000 0.469 115 R N 0.311 120.820 120.500 0.015 0.000 2.652 115 R HA 0.141 4.482 4.340 0.001 0.000 0.271 115 R C 1.287 177.607 176.300 0.033 0.000 1.129 115 R CA 0.144 56.260 56.100 0.026 0.000 1.200 115 R CB 0.304 30.608 30.300 0.007 0.000 1.146 115 R HN 0.747 nan 8.270 nan 0.000 0.581 116 A N 1.159 124.004 122.820 0.042 0.000 2.019 116 A HA -0.179 4.142 4.320 0.001 0.000 0.219 116 A C 1.287 178.885 177.584 0.023 0.000 1.164 116 A CA 1.914 53.977 52.037 0.043 0.000 0.644 116 A CB -0.515 18.515 19.000 0.050 0.000 0.805 116 A HN 0.842 nan 8.150 nan 0.000 0.449 117 D N -2.141 118.267 120.400 0.012 0.000 2.349 117 D HA 0.246 4.886 4.640 0.001 0.000 0.224 117 D C 1.171 177.470 176.300 -0.002 0.000 1.029 117 D CA 0.969 54.971 54.000 0.004 0.000 0.879 117 D CB -0.560 40.239 40.800 -0.001 0.000 0.906 117 D HN 0.769 nan 8.370 nan 0.000 0.528 118 G N 0.072 108.871 108.800 -0.002 0.000 2.175 118 G HA2 -0.269 3.691 3.960 0.001 0.000 0.244 118 G HA3 -0.269 3.691 3.960 0.001 0.000 0.244 118 G C 0.362 175.247 174.900 -0.025 0.000 0.982 118 G CA 0.397 45.491 45.100 -0.010 0.000 0.641 118 G HN 0.832 nan 8.290 nan 0.000 0.527 119 S N -0.246 115.436 115.700 -0.030 0.000 2.632 119 S HA 0.753 5.224 4.470 0.001 0.000 0.271 119 S C 0.280 174.835 174.600 -0.076 0.000 1.260 119 S CA -0.786 57.380 58.200 -0.055 0.000 1.010 119 S CB 1.786 64.959 63.200 -0.046 0.000 0.965 119 S HN 0.554 nan 8.310 nan 0.000 0.534 120 I N 1.659 122.140 120.570 -0.149 0.000 2.342 120 I HA 0.251 4.422 4.170 0.001 0.000 0.291 120 I C 1.416 177.425 176.117 -0.180 0.000 1.010 120 I CA -0.159 61.018 61.300 -0.205 0.000 1.308 120 I CB 1.205 38.987 38.000 -0.364 0.000 1.400 120 I HN 0.970 nan 8.210 nan 0.000 0.488 121 E N 4.632 124.811 120.200 -0.035 0.000 2.251 121 E HA 0.238 4.588 4.350 0.001 0.000 0.194 121 E C 0.746 177.470 176.600 0.206 0.000 0.964 121 E CA 0.400 56.842 56.400 0.069 0.000 0.868 121 E CB 0.602 30.327 29.700 0.042 0.000 0.828 121 E HN 0.878 nan 8.360 nan 0.000 0.481 122 G N -0.209 108.713 108.800 0.202 0.000 2.390 122 G HA2 0.387 4.348 3.960 0.001 0.000 0.291 122 G HA3 0.387 4.348 3.960 0.001 0.000 0.291 122 G C -1.232 173.798 174.900 0.218 0.000 1.240 122 G CA -0.236 45.031 45.100 0.279 0.000 0.881 122 G HN 0.450 nan 8.290 nan 0.000 0.482 123 V N -2.390 117.623 119.914 0.165 0.000 3.181 123 V HA 0.954 5.074 4.120 0.001 0.000 0.308 123 V C -1.311 174.813 176.094 0.049 0.000 1.214 123 V CA -0.567 61.796 62.300 0.105 0.000 1.053 123 V CB 1.785 33.673 31.823 0.109 0.000 1.069 123 V HN 1.445 nan 8.190 nan 0.000 0.441 124 Q N 1.764 121.586 119.800 0.036 0.000 2.456 124 Q HA 0.789 5.130 4.340 0.001 0.000 0.284 124 Q C -2.174 173.838 176.000 0.020 0.000 1.061 124 Q CA -0.788 55.032 55.803 0.028 0.000 0.799 124 Q CB 2.565 31.338 28.738 0.058 0.000 1.445 124 Q HN 0.755 nan 8.270 nan 0.000 0.411 125 L N 1.171 122.402 121.223 0.012 0.000 2.409 125 L HA 0.627 4.967 4.340 0.001 0.000 0.262 125 L C -0.590 176.290 176.870 0.017 0.000 0.992 125 L CA -0.683 54.160 54.840 0.004 0.000 0.817 125 L CB 2.220 44.243 42.059 -0.059 0.000 1.350 125 L HN 0.812 nan 8.230 nan 0.000 0.411 126 I N 1.909 122.494 120.570 0.026 0.000 2.404 126 I HA 0.722 4.892 4.170 0.001 0.000 0.293 126 I C -1.193 174.940 176.117 0.026 0.000 0.992 126 I CA -0.630 60.678 61.300 0.013 0.000 1.149 126 I CB 1.464 39.472 38.000 0.015 0.000 1.315 126 I HN 0.318 nan 8.210 nan 0.000 0.446 127 V N 5.853 125.762 119.914 -0.009 0.000 2.715 127 V HA 0.503 4.624 4.120 0.001 0.000 0.310 127 V C -0.979 175.151 176.094 0.060 0.000 1.054 127 V CA -0.523 61.784 62.300 0.012 0.000 0.928 127 V CB 1.986 33.708 31.823 -0.169 0.000 1.007 127 V HN 0.687 nan 8.190 nan 0.000 0.437 128 D N 1.519 122.017 120.400 0.165 0.000 2.696 128 D HA 0.270 4.910 4.640 0.001 0.000 0.251 128 D C -1.182 175.260 176.300 0.236 0.000 1.188 128 D CA -0.374 53.717 54.000 0.151 0.000 0.876 128 D CB 1.674 42.523 40.800 0.080 0.000 1.334 128 D HN 0.535 nan 8.370 nan 0.000 0.540 129 D N 2.941 123.450 120.400 0.182 0.000 2.336 129 D HA 0.097 4.737 4.640 0.001 0.000 0.249 129 D C 0.616 176.857 176.300 -0.099 0.000 1.213 129 D CA -0.282 53.686 54.000 -0.054 0.000 0.870 129 D CB 1.013 41.833 40.800 0.032 0.000 1.076 129 D HN 0.180 nan 8.370 nan 0.000 0.483 130 V N 1.398 121.223 119.914 -0.149 0.000 3.085 130 V HA 0.170 4.291 4.120 0.001 0.000 0.345 130 V C 1.492 177.548 176.094 -0.063 0.000 1.397 130 V CA -0.279 61.983 62.300 -0.063 0.000 1.165 130 V CB -0.081 31.732 31.823 -0.017 0.000 1.153 130 V HN 0.368 nan 8.190 nan 0.000 0.495 131 T N 2.080 116.585 114.554 -0.081 0.000 2.720 131 T HA -0.196 4.154 4.350 0.001 0.000 0.268 131 T C 2.079 176.764 174.700 -0.025 0.000 1.037 131 T CA 2.525 64.628 62.100 0.006 0.000 1.144 131 T CB -0.305 68.555 68.868 -0.014 0.000 0.864 131 T HN 0.880 nan 8.240 nan 0.000 0.444 132 S N 1.191 116.870 115.700 -0.035 0.000 2.453 132 S HA -0.010 4.460 4.470 0.001 0.000 0.231 132 S C 1.974 176.545 174.600 -0.048 0.000 1.005 132 S CA 0.587 58.768 58.200 -0.032 0.000 0.949 132 S CB -0.280 62.907 63.200 -0.022 0.000 0.774 132 S HN 0.432 nan 8.310 nan 0.000 0.510 133 R N 0.933 121.397 120.500 -0.060 0.000 2.090 133 R HA 0.034 4.375 4.340 0.001 0.000 0.228 133 R C 2.421 178.657 176.300 -0.107 0.000 1.110 133 R CA 1.341 57.399 56.100 -0.069 0.000 0.973 133 R CB -0.346 29.918 30.300 -0.059 0.000 0.869 133 R HN 0.431 nan 8.270 nan 0.000 0.440 134 V N -0.550 119.261 119.914 -0.171 0.000 2.446 134 V HA -0.019 4.102 4.120 0.001 0.000 0.244 134 V C 2.031 178.004 176.094 -0.202 0.000 1.039 134 V CA 1.376 63.519 62.300 -0.262 0.000 1.045 134 V CB -0.450 31.038 31.823 -0.558 0.000 0.681 134 V HN 0.246 nan 8.190 nan 0.000 0.459 135 R N 0.566 120.978 120.500 -0.148 0.000 2.303 135 R HA 0.072 4.412 4.340 0.001 0.000 0.225 135 R C 1.632 177.897 176.300 -0.058 0.000 1.114 135 R CA 1.045 57.100 56.100 -0.075 0.000 1.007 135 R CB -0.450 29.835 30.300 -0.025 0.000 0.861 135 R HN 0.672 nan 8.270 nan 0.000 0.471 136 A N 0.285 123.066 122.820 -0.065 0.000 2.579 136 A HA 0.153 4.474 4.320 0.001 0.000 0.273 136 A C 0.064 177.618 177.584 -0.050 0.000 1.363 136 A CA -0.215 51.794 52.037 -0.048 0.000 0.953 136 A CB -0.000 18.975 19.000 -0.042 0.000 1.034 136 A HN 0.103 nan 8.150 nan 0.000 0.536 137 R N 0.506 120.971 120.500 -0.058 0.000 2.575 137 R HA 0.453 4.794 4.340 0.001 0.000 0.281 137 R C 0.472 176.749 176.300 -0.039 0.000 1.272 137 R CA 0.229 56.297 56.100 -0.053 0.000 1.417 137 R CB 0.552 30.809 30.300 -0.072 0.000 1.121 137 R HN 0.613 nan 8.270 nan 0.000 0.583 138 Q N 0.000 119.783 119.800 -0.029 0.000 2.315 138 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 138 Q CA 0.000 55.790 55.803 -0.021 0.000 1.022 138 Q CB 0.000 28.728 28.738 -0.017 0.000 1.108 138 Q HN 0.000 nan 8.270 nan 0.000 0.481