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 1y30_1_A DATA FIRST_RESID 5 DATA SEQUENCE VFDDKLLAVI SGNSIGVLAT IKHDGRPQLS NVQYHFDPRK LLIQVSIAEP DATA SEQUENCE RAKTRNLRRD PRASILVDAD DGWSYAVAEG TAQLTPPAAA PDDDTVEALI DATA SEQUENCE ALYRNIAGEH SDWDDYRQAM VTDRRVLLTL PISHVYGLPP GMR 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.135 176.094 0.068 0.000 1.182 5 V CA 0.000 62.337 62.300 0.061 0.000 1.235 5 V CB 0.000 31.851 31.823 0.047 0.000 1.184 6 F N 2.375 122.315 119.950 -0.017 0.000 2.171 6 F HA -0.100 4.428 4.527 0.001 0.000 0.300 6 F C 1.899 177.673 175.800 -0.044 0.000 1.090 6 F CA 2.329 60.310 58.000 -0.030 0.000 1.293 6 F CB 0.100 39.083 39.000 -0.029 0.000 1.013 6 F HN 0.198 nan 8.300 nan 0.000 0.486 7 D N 0.282 120.723 120.400 0.067 0.000 2.219 7 D HA -0.162 4.478 4.640 0.001 0.000 0.205 7 D C 1.621 177.835 176.300 -0.143 0.000 0.970 7 D CA 1.168 55.143 54.000 -0.043 0.000 0.851 7 D CB -0.408 40.423 40.800 0.053 0.000 0.943 7 D HN 0.385 nan 8.370 nan 0.000 0.488 8 D N 0.877 121.213 120.400 -0.106 0.000 2.218 8 D HA -0.095 4.545 4.640 0.001 0.000 0.204 8 D C 1.867 178.070 176.300 -0.163 0.000 0.976 8 D CA 0.711 54.656 54.000 -0.093 0.000 0.853 8 D CB 0.018 40.790 40.800 -0.047 0.000 0.939 8 D HN 0.273 nan 8.370 nan 0.000 0.481 9 K N 0.002 120.232 120.400 -0.283 0.000 2.155 9 K HA 0.043 4.363 4.320 0.001 0.000 0.203 9 K C 2.209 178.596 176.600 -0.354 0.000 1.052 9 K CA 0.370 56.458 56.287 -0.333 0.000 0.948 9 K CB 0.102 32.320 32.500 -0.470 0.000 0.728 9 K HN 0.137 nan 8.250 nan 0.000 0.448 10 L N 0.740 121.708 121.223 -0.424 0.000 2.109 10 L HA -0.101 4.239 4.340 0.001 0.000 0.207 10 L C 2.179 178.878 176.870 -0.285 0.000 1.086 10 L CA 0.758 55.383 54.840 -0.359 0.000 0.760 10 L CB -0.241 41.611 42.059 -0.345 0.000 0.910 10 L HN 0.155 nan 8.230 nan 0.000 0.437 11 L N -0.458 120.621 121.223 -0.239 0.000 2.141 11 L HA -0.141 4.199 4.340 0.001 0.000 0.209 11 L C 2.851 179.612 176.870 -0.181 0.000 1.094 11 L CA 0.922 55.619 54.840 -0.238 0.000 0.763 11 L CB -0.630 41.372 42.059 -0.095 0.000 0.908 11 L HN 0.231 nan 8.230 nan 0.000 0.437 12 A N -0.236 122.512 122.820 -0.119 0.000 1.933 12 A HA -0.148 4.173 4.320 0.001 0.000 0.218 12 A C 2.325 179.863 177.584 -0.076 0.000 1.175 12 A CA 1.659 53.658 52.037 -0.063 0.000 0.628 12 A CB -0.725 18.234 19.000 -0.069 0.000 0.814 12 A HN 0.193 nan 8.150 nan 0.000 0.444 13 V N 0.179 120.016 119.914 -0.129 0.000 2.295 13 V HA -0.282 3.838 4.120 0.001 0.000 0.246 13 V C 2.419 178.461 176.094 -0.087 0.000 1.049 13 V CA 2.110 64.347 62.300 -0.104 0.000 1.024 13 V CB -0.689 31.050 31.823 -0.139 0.000 0.648 13 V HN 0.584 nan 8.190 nan 0.000 0.447 14 I N 0.014 120.470 120.570 -0.191 0.000 2.208 14 I HA -0.256 3.915 4.170 0.001 0.000 0.245 14 I C 2.686 178.764 176.117 -0.065 0.000 1.097 14 I CA 1.909 63.062 61.300 -0.244 0.000 1.363 14 I CB -0.406 37.211 38.000 -0.639 0.000 1.051 14 I HN 0.321 nan 8.210 nan 0.000 0.413 15 S N 0.542 116.224 115.700 -0.031 0.000 2.402 15 S HA -0.075 4.396 4.470 0.001 0.000 0.229 15 S C 1.907 176.597 174.600 0.151 0.000 1.021 15 S CA 1.314 59.669 58.200 0.259 0.000 0.974 15 S CB -0.416 62.972 63.200 0.314 0.000 0.800 15 S HN 0.547 nan 8.310 nan 0.000 0.484 16 G N 0.742 109.586 108.800 0.073 0.000 3.026 16 G HA2 0.221 4.181 3.960 0.001 0.000 0.208 16 G HA3 0.221 4.181 3.960 0.001 0.000 0.208 16 G C 0.215 175.135 174.900 0.034 0.000 1.169 16 G CA -0.375 44.751 45.100 0.044 0.000 0.788 16 G HN 0.570 nan 8.290 nan 0.000 0.533 17 N N -1.820 116.913 118.700 0.056 0.000 2.647 17 N HA 0.387 5.127 4.740 0.001 0.000 0.266 17 N C 0.554 175.942 175.510 -0.203 0.000 1.373 17 N CA -0.198 52.851 53.050 -0.003 0.000 0.807 17 N CB 1.466 39.995 38.487 0.069 0.000 1.513 17 N HN -0.045 nan 8.380 nan 0.000 0.505 18 S N 0.002 115.461 115.700 -0.401 0.000 2.787 18 S HA 0.328 4.798 4.470 0.001 0.000 0.255 18 S C -0.111 174.005 174.600 -0.808 0.000 1.051 18 S CA -0.467 57.237 58.200 -0.826 0.000 1.124 18 S CB 0.105 63.076 63.200 -0.381 0.000 1.104 18 S HN 0.497 nan 8.310 nan 0.000 0.623 19 I N 0.626 120.986 120.570 -0.351 0.000 2.686 19 I HA 0.758 4.928 4.170 0.001 0.000 0.295 19 I C -0.440 175.818 176.117 0.234 0.000 1.114 19 I CA -0.482 60.804 61.300 -0.023 0.000 1.038 19 I CB 1.750 39.740 38.000 -0.018 0.000 1.238 19 I HN 0.278 nan 8.210 nan 0.000 0.420 20 G N 5.071 114.035 108.800 0.273 0.000 2.721 20 G HA2 0.561 4.522 3.960 0.001 0.000 0.296 20 G HA3 0.561 4.522 3.960 0.001 0.000 0.296 20 G C -1.969 172.983 174.900 0.086 0.000 1.383 20 G CA -0.464 44.743 45.100 0.179 0.000 0.788 20 G HN 0.372 nan 8.290 nan 0.000 0.500 21 V N 0.952 120.882 119.914 0.027 0.000 2.328 21 V HA 0.405 4.525 4.120 0.001 0.000 0.278 21 V C -0.323 175.768 176.094 -0.004 0.000 1.021 21 V CA -0.546 61.760 62.300 0.009 0.000 0.838 21 V CB 0.956 32.771 31.823 -0.014 0.000 0.999 21 V HN 0.644 nan 8.190 nan 0.000 0.447 22 L N 5.761 126.992 121.223 0.013 0.000 2.290 22 L HA 0.765 5.105 4.340 0.001 0.000 0.284 22 L C 0.352 177.228 176.870 0.010 0.000 1.078 22 L CA 0.247 55.091 54.840 0.008 0.000 0.815 22 L CB 0.995 43.069 42.059 0.025 0.000 1.162 22 L HN 0.682 nan 8.230 nan 0.000 0.435 23 A N 3.735 126.560 122.820 0.008 0.000 2.291 23 A HA 0.713 5.033 4.320 0.001 0.000 0.311 23 A C -0.031 177.566 177.584 0.022 0.000 1.224 23 A CA -0.020 52.026 52.037 0.015 0.000 0.821 23 A CB 0.584 19.594 19.000 0.017 0.000 1.172 23 A HN 0.822 nan 8.150 nan 0.000 0.494 24 T N -0.435 114.133 114.554 0.025 0.000 2.938 24 T HA 0.776 5.126 4.350 0.001 0.000 0.285 24 T C -0.220 174.497 174.700 0.027 0.000 1.028 24 T CA -0.672 61.444 62.100 0.028 0.000 1.005 24 T CB 0.877 69.764 68.868 0.032 0.000 1.157 24 T HN 0.390 nan 8.240 nan 0.000 0.550 25 I N 1.537 122.124 120.570 0.028 0.000 2.355 25 I HA 0.348 4.518 4.170 0.001 0.000 0.288 25 I C 0.680 176.818 176.117 0.034 0.000 0.999 25 I CA -1.021 60.293 61.300 0.023 0.000 1.163 25 I CB 1.464 39.474 38.000 0.017 0.000 1.316 25 I HN 0.578 nan 8.210 nan 0.000 0.454 26 K N 4.239 124.659 120.400 0.033 0.000 2.159 26 K HA 0.028 4.349 4.320 0.001 0.000 0.242 26 K C 1.487 178.122 176.600 0.059 0.000 1.043 26 K CA -0.287 56.049 56.287 0.080 0.000 0.856 26 K CB 0.376 32.920 32.500 0.075 0.000 1.072 26 K HN 0.651 nan 8.250 nan 0.000 0.514 27 H N 1.071 120.147 119.070 0.008 0.000 2.387 27 H HA -0.123 4.434 4.556 0.001 0.000 0.299 27 H C 0.874 176.206 175.328 0.006 0.000 1.090 27 H CA 1.871 57.923 56.048 0.007 0.000 1.332 27 H CB -0.346 29.420 29.762 0.007 0.000 1.386 27 H HN 0.689 nan 8.280 nan 0.000 0.516 28 D N -0.574 119.308 120.400 -0.863 0.000 2.349 28 D HA 0.121 4.762 4.640 0.001 0.000 0.224 28 D C 1.644 177.805 176.300 -0.232 0.000 1.029 28 D CA 0.750 54.427 54.000 -0.539 0.000 0.879 28 D CB -0.312 40.123 40.800 -0.609 0.000 0.906 28 D HN 0.625 nan 8.370 nan 0.000 0.528 29 G N 0.199 108.905 108.800 -0.155 0.000 2.217 29 G HA2 -0.323 3.637 3.960 0.001 0.000 0.246 29 G HA3 -0.323 3.637 3.960 0.001 0.000 0.246 29 G C 0.379 175.244 174.900 -0.058 0.000 0.990 29 G CA 0.011 45.065 45.100 -0.077 0.000 0.627 29 G HN 0.593 nan 8.290 nan 0.000 0.522 30 R N 1.438 121.893 120.500 -0.074 0.000 2.539 30 R HA 0.451 4.791 4.340 0.001 0.000 0.275 30 R C -2.318 173.973 176.300 -0.015 0.000 1.077 30 R CA -1.302 54.774 56.100 -0.040 0.000 1.097 30 R CB 0.512 30.786 30.300 -0.043 0.000 1.018 30 R HN 0.108 nan 8.270 nan 0.000 0.483 31 P HA 0.017 nan 4.420 nan 0.000 0.271 31 P C -1.341 175.968 177.300 0.014 0.000 1.218 31 P CA -0.072 63.033 63.100 0.008 0.000 0.780 31 P CB 0.795 32.500 31.700 0.010 0.000 0.901 32 Q N 2.677 122.490 119.800 0.021 0.000 2.337 32 Q HA 0.461 4.801 4.340 0.001 0.000 0.270 32 Q C -1.740 174.274 176.000 0.022 0.000 1.043 32 Q CA -0.554 55.265 55.803 0.026 0.000 0.794 32 Q CB 1.149 29.909 28.738 0.036 0.000 1.281 32 Q HN 0.418 nan 8.270 nan 0.000 0.446 33 L N 2.053 123.288 121.223 0.020 0.000 2.354 33 L HA 0.746 5.087 4.340 0.001 0.000 0.269 33 L C -0.308 176.574 176.870 0.020 0.000 1.005 33 L CA -0.662 54.188 54.840 0.017 0.000 0.819 33 L CB 2.162 44.227 42.059 0.010 0.000 1.311 33 L HN 0.836 nan 8.230 nan 0.000 0.423 34 S N -0.211 115.502 115.700 0.021 0.000 2.595 34 S HA 0.513 4.983 4.470 0.001 0.000 0.270 34 S C -1.605 173.013 174.600 0.030 0.000 1.145 34 S CA -1.181 57.035 58.200 0.026 0.000 0.825 34 S CB 1.665 64.883 63.200 0.030 0.000 1.107 34 S HN 0.656 nan 8.310 nan 0.000 0.461 35 N N -0.204 118.517 118.700 0.035 0.000 2.466 35 N HA 0.749 5.490 4.740 0.001 0.000 0.294 35 N C -0.312 175.234 175.510 0.060 0.000 1.129 35 N CA -0.606 52.472 53.050 0.047 0.000 0.931 35 N CB 1.383 39.895 38.487 0.041 0.000 1.193 35 N HN 1.402 nan 8.380 nan 0.000 0.500 36 V N -2.951 117.016 119.914 0.088 0.000 3.049 36 V HA 0.550 4.670 4.120 0.001 0.000 0.309 36 V C -0.597 175.579 176.094 0.137 0.000 1.148 36 V CA -1.084 61.280 62.300 0.107 0.000 0.990 36 V CB 1.391 33.285 31.823 0.119 0.000 1.039 36 V HN 0.842 nan 8.190 nan 0.000 0.430 37 Q N 1.545 121.406 119.800 0.101 0.000 2.230 37 Q HA 0.685 5.025 4.340 0.001 0.000 0.248 37 Q C -1.358 174.722 176.000 0.133 0.000 0.915 37 Q CA -0.573 55.253 55.803 0.038 0.000 0.900 37 Q CB 1.651 30.393 28.738 0.006 0.000 1.229 37 Q HN 0.966 nan 8.270 nan 0.000 0.439 38 Y N -0.962 119.378 120.300 0.066 0.000 2.655 38 Y HA 0.532 5.083 4.550 0.001 0.000 0.336 38 Y C -1.677 174.311 175.900 0.147 0.000 1.154 38 Y CA -1.227 56.930 58.100 0.096 0.000 1.055 38 Y CB 1.326 39.827 38.460 0.068 0.000 1.295 38 Y HN 0.633 nan 8.280 nan 0.000 0.465 39 H N 2.066 121.360 119.070 0.374 0.000 2.589 39 H HA 0.376 4.932 4.556 0.001 0.000 0.351 39 H C -2.175 173.412 175.328 0.431 0.000 1.074 39 H CA -0.974 55.243 56.048 0.282 0.000 1.203 39 H CB 1.862 31.708 29.762 0.141 0.000 1.558 39 H HN 0.845 nan 8.280 nan 0.000 0.522 40 F N 5.567 125.286 119.950 -0.385 0.000 2.385 40 F HA 0.161 4.689 4.527 0.001 0.000 0.360 40 F C -0.520 175.008 175.800 -0.452 0.000 1.122 40 F CA -0.879 56.964 58.000 -0.261 0.000 1.090 40 F CB 0.825 39.791 39.000 -0.057 0.000 1.150 40 F HN 0.492 nan 8.300 nan 0.000 0.472 41 D N 9.375 129.445 120.400 -0.549 0.000 2.396 41 D HA 0.218 4.858 4.640 0.001 0.000 0.225 41 D C -1.768 174.005 176.300 -0.878 0.000 1.121 41 D CA -2.771 50.915 54.000 -0.523 0.000 0.853 41 D CB 1.552 42.285 40.800 -0.111 0.000 1.043 41 D HN 0.278 nan 8.370 nan 0.000 0.500 42 P HA -0.132 nan 4.420 nan 0.000 0.221 42 P C 1.424 178.555 177.300 -0.282 0.000 1.150 42 P CA 0.453 63.078 63.100 -0.791 0.000 0.800 42 P CB 0.499 31.878 31.700 -0.534 0.000 0.787 43 R N 1.414 121.785 120.500 -0.215 0.000 2.073 43 R HA -0.091 4.250 4.340 0.001 0.000 0.234 43 R C 1.675 177.942 176.300 -0.054 0.000 1.134 43 R CA 1.708 57.750 56.100 -0.096 0.000 0.952 43 R CB -0.151 30.108 30.300 -0.069 0.000 0.850 43 R HN 0.112 nan 8.270 nan 0.000 0.433 44 K N 0.219 120.588 120.400 -0.052 0.000 2.358 44 K HA 0.207 4.527 4.320 0.001 0.000 0.200 44 K C -0.082 176.539 176.600 0.035 0.000 1.030 44 K CA -0.085 56.201 56.287 -0.001 0.000 1.097 44 K CB 0.608 33.114 32.500 0.010 0.000 0.862 44 K HN 0.127 nan 8.250 nan 0.000 0.534 45 L N 1.994 123.241 121.223 0.040 0.000 3.746 45 L HA -0.233 4.108 4.340 0.001 0.000 0.542 45 L C -0.943 176.055 176.870 0.212 0.000 1.268 45 L CA 0.289 55.260 54.840 0.217 0.000 0.818 45 L CB -1.482 40.682 42.059 0.174 0.000 1.472 45 L HN 0.240 nan 8.230 nan 0.000 0.843 46 L N 0.684 122.026 121.223 0.199 0.000 2.333 46 L HA 0.713 5.054 4.340 0.001 0.000 0.263 46 L C -0.040 176.972 176.870 0.238 0.000 1.014 46 L CA -0.753 54.183 54.840 0.160 0.000 0.820 46 L CB 2.584 44.703 42.059 0.099 0.000 1.352 46 L HN 0.058 nan 8.230 nan 0.000 0.421 47 I N 1.564 122.220 120.570 0.144 0.000 2.418 47 I HA 0.324 4.494 4.170 0.001 0.000 0.287 47 I C -0.798 175.396 176.117 0.128 0.000 1.008 47 I CA -0.403 60.965 61.300 0.112 0.000 1.104 47 I CB 1.917 39.866 38.000 -0.086 0.000 1.264 47 I HN 0.560 nan 8.210 nan 0.000 0.438 48 Q N 5.904 125.828 119.800 0.208 0.000 2.316 48 Q HA 0.674 5.014 4.340 0.001 0.000 0.264 48 Q C -0.891 175.244 176.000 0.224 0.000 0.987 48 Q CA -0.728 55.196 55.803 0.202 0.000 0.852 48 Q CB 3.151 32.026 28.738 0.227 0.000 1.287 48 Q HN 0.576 nan 8.270 nan 0.000 0.448 49 V N -1.109 118.907 119.914 0.170 0.000 3.007 49 V HA 0.778 4.898 4.120 0.001 0.000 0.311 49 V C -0.841 175.334 176.094 0.135 0.000 1.120 49 V CA -0.780 61.620 62.300 0.167 0.000 0.980 49 V CB 2.150 34.066 31.823 0.155 0.000 1.033 49 V HN 0.661 nan 8.190 nan 0.000 0.429 50 S N 3.787 119.569 115.700 0.135 0.000 2.462 50 S HA 0.856 5.327 4.470 0.001 0.000 0.294 50 S C -0.433 174.225 174.600 0.097 0.000 1.144 50 S CA -0.510 57.763 58.200 0.122 0.000 1.088 50 S CB 0.450 63.743 63.200 0.154 0.000 1.009 50 S HN 1.325 nan 8.310 nan 0.000 0.484 51 I N 0.888 121.504 120.570 0.076 0.000 3.191 51 I HA 0.913 5.083 4.170 0.001 0.000 0.313 51 I C -0.757 175.387 176.117 0.045 0.000 1.193 51 I CA -1.654 59.682 61.300 0.060 0.000 0.968 51 I CB 1.723 39.755 38.000 0.054 0.000 1.262 51 I HN 0.647 nan 8.210 nan 0.000 0.456 52 A N 1.584 124.426 122.820 0.036 0.000 2.304 52 A HA 0.481 4.801 4.320 0.001 0.000 0.323 52 A C 0.586 178.182 177.584 0.021 0.000 1.195 52 A CA -0.368 51.684 52.037 0.025 0.000 0.826 52 A CB 1.427 20.440 19.000 0.022 0.000 1.184 52 A HN 0.879 nan 8.150 nan 0.000 0.496 53 E N 2.593 122.802 120.200 0.015 0.000 2.086 53 E HA -0.182 4.169 4.350 0.001 0.000 0.205 53 E C -0.638 175.969 176.600 0.012 0.000 1.027 53 E CA 3.003 59.410 56.400 0.013 0.000 0.830 53 E CB -0.645 29.060 29.700 0.008 0.000 0.751 53 E HN 0.584 nan 8.360 nan 0.000 0.456 54 P HA -0.117 nan 4.420 nan 0.000 0.225 54 P C -0.192 177.114 177.300 0.010 0.000 1.148 54 P CA 0.734 63.838 63.100 0.007 0.000 0.779 54 P CB 0.051 31.755 31.700 0.005 0.000 0.780 55 R N 0.148 120.657 120.500 0.015 0.000 2.643 55 R HA 0.218 4.558 4.340 0.001 0.000 0.270 55 R C 1.750 178.062 176.300 0.020 0.000 1.061 55 R CA 0.457 56.568 56.100 0.019 0.000 1.107 55 R CB -0.259 30.056 30.300 0.025 0.000 0.999 55 R HN 0.029 nan 8.270 nan 0.000 0.460 56 A N 4.122 126.955 122.820 0.020 0.000 1.873 56 A HA -0.291 4.029 4.320 0.001 0.000 0.218 56 A C 1.992 179.594 177.584 0.030 0.000 1.193 56 A CA 2.332 54.383 52.037 0.024 0.000 0.629 56 A CB -0.492 18.524 19.000 0.027 0.000 0.826 56 A HN 0.833 nan 8.150 nan 0.000 0.447 57 K N -1.093 119.325 120.400 0.031 0.000 2.113 57 K HA -0.177 4.144 4.320 0.001 0.000 0.208 57 K C 1.762 178.382 176.600 0.032 0.000 1.047 57 K CA 2.060 58.367 56.287 0.033 0.000 0.928 57 K CB -0.966 31.555 32.500 0.034 0.000 0.716 57 K HN 0.358 nan 8.250 nan 0.000 0.446 58 T N 1.172 115.744 114.554 0.030 0.000 2.701 58 T HA -0.045 4.306 4.350 0.001 0.000 0.263 58 T C 1.919 176.634 174.700 0.025 0.000 1.040 58 T CA 1.372 63.489 62.100 0.028 0.000 1.147 58 T CB -0.177 68.706 68.868 0.026 0.000 0.865 58 T HN 0.337 nan 8.240 nan 0.000 0.426 59 R N 1.188 121.701 120.500 0.022 0.000 2.127 59 R HA -0.036 4.305 4.340 0.001 0.000 0.238 59 R C 2.394 178.711 176.300 0.028 0.000 1.134 59 R CA 1.145 57.257 56.100 0.020 0.000 0.975 59 R CB -0.276 30.031 30.300 0.012 0.000 0.865 59 R HN 0.321 nan 8.270 nan 0.000 0.447 60 N N 0.888 119.609 118.700 0.035 0.000 2.106 60 N HA -0.116 4.625 4.740 0.001 0.000 0.188 60 N C 1.824 177.356 175.510 0.037 0.000 1.029 60 N CA 1.158 54.234 53.050 0.043 0.000 0.848 60 N CB -0.196 38.319 38.487 0.046 0.000 1.007 60 N HN 0.175 nan 8.380 nan 0.000 0.423 61 L N 0.828 122.070 121.223 0.032 0.000 2.265 61 L HA -0.054 4.286 4.340 0.001 0.000 0.215 61 L C 2.291 179.177 176.870 0.027 0.000 1.117 61 L CA 0.659 55.517 54.840 0.030 0.000 0.782 61 L CB -0.110 41.967 42.059 0.030 0.000 0.914 61 L HN 0.057 nan 8.230 nan 0.000 0.441 62 R N -0.190 120.326 120.500 0.026 0.000 2.092 62 R HA -0.109 4.231 4.340 0.001 0.000 0.231 62 R C 2.240 178.554 176.300 0.022 0.000 1.119 62 R CA 1.113 57.226 56.100 0.022 0.000 0.970 62 R CB -0.454 29.858 30.300 0.019 0.000 0.864 62 R HN 0.388 nan 8.270 nan 0.000 0.440 63 R N 0.208 120.724 120.500 0.026 0.000 2.112 63 R HA -0.032 4.309 4.340 0.001 0.000 0.216 63 R C -0.353 175.963 176.300 0.027 0.000 1.080 63 R CA 0.840 56.956 56.100 0.028 0.000 0.996 63 R CB 0.390 30.713 30.300 0.037 0.000 0.902 63 R HN -0.083 nan 8.270 nan 0.000 0.449 64 D N -0.021 120.396 120.400 0.028 0.000 2.479 64 D HA 0.154 4.795 4.640 0.001 0.000 0.246 64 D C -2.168 174.148 176.300 0.026 0.000 1.336 64 D CA -2.079 51.936 54.000 0.025 0.000 0.967 64 D CB 2.211 43.026 40.800 0.025 0.000 1.275 64 D HN 0.002 nan 8.370 nan 0.000 0.577 65 P HA 0.016 nan 4.420 nan 0.000 0.242 65 P C 0.082 177.398 177.300 0.026 0.000 1.197 65 P CA -0.048 63.067 63.100 0.025 0.000 0.765 65 P CB 0.350 32.064 31.700 0.024 0.000 0.936 66 R N 0.835 121.351 120.500 0.026 0.000 2.489 66 R HA 0.491 4.832 4.340 0.001 0.000 0.287 66 R C 0.273 176.591 176.300 0.030 0.000 1.053 66 R CA 0.077 56.194 56.100 0.029 0.000 1.036 66 R CB 0.409 30.725 30.300 0.027 0.000 0.966 66 R HN 0.090 nan 8.270 nan 0.000 0.432 67 A N 1.814 124.653 122.820 0.032 0.000 2.572 67 A HA 0.662 4.982 4.320 0.001 0.000 0.295 67 A C -1.058 176.542 177.584 0.027 0.000 1.072 67 A CA -0.671 51.382 52.037 0.027 0.000 0.691 67 A CB 2.201 21.213 19.000 0.020 0.000 1.291 67 A HN 0.559 nan 8.150 nan 0.000 0.404 68 S N -0.163 115.548 115.700 0.019 0.000 2.569 68 S HA 0.793 5.263 4.470 0.001 0.000 0.280 68 S C -1.051 173.526 174.600 -0.038 0.000 1.111 68 S CA -0.347 57.856 58.200 0.006 0.000 0.887 68 S CB 1.322 64.556 63.200 0.056 0.000 1.095 68 S HN 0.572 nan 8.310 nan 0.000 0.476 69 I N 2.324 122.837 120.570 -0.095 0.000 2.500 69 I HA 0.368 4.538 4.170 0.001 0.000 0.286 69 I C -1.102 174.919 176.117 -0.160 0.000 1.063 69 I CA -0.447 60.778 61.300 -0.124 0.000 1.062 69 I CB 1.681 39.571 38.000 -0.183 0.000 1.223 69 I HN 0.412 nan 8.210 nan 0.000 0.435 70 L N 7.742 128.895 121.223 -0.116 0.000 2.312 70 L HA 0.701 5.042 4.340 0.001 0.000 0.281 70 L C -1.146 175.685 176.870 -0.065 0.000 1.070 70 L CA -0.428 54.344 54.840 -0.112 0.000 0.805 70 L CB 1.366 43.345 42.059 -0.133 0.000 1.174 70 L HN 0.342 nan 8.230 nan 0.000 0.434 71 V N 3.686 123.575 119.914 -0.042 0.000 2.588 71 V HA 0.368 4.488 4.120 0.001 0.000 0.304 71 V C -0.806 175.317 176.094 0.047 0.000 1.042 71 V CA -0.883 61.427 62.300 0.016 0.000 0.877 71 V CB 1.942 33.763 31.823 -0.003 0.000 0.996 71 V HN 0.666 nan 8.190 nan 0.000 0.425 72 D N 2.709 123.148 120.400 0.065 0.000 2.304 72 D HA 0.600 5.240 4.640 0.001 0.000 0.247 72 D C 0.386 176.720 176.300 0.056 0.000 1.089 72 D CA 0.160 54.208 54.000 0.080 0.000 0.910 72 D CB 2.020 42.870 40.800 0.083 0.000 1.199 72 D HN 0.754 nan 8.370 nan 0.000 0.426 73 A N 1.311 124.161 122.820 0.049 0.000 2.267 73 A HA 0.139 4.460 4.320 0.001 0.000 0.271 73 A C 0.847 178.457 177.584 0.042 0.000 1.131 73 A CA -0.270 51.779 52.037 0.021 0.000 0.818 73 A CB 0.150 19.151 19.000 0.001 0.000 1.118 73 A HN 0.623 nan 8.150 nan 0.000 0.501 74 D N -0.920 119.498 120.400 0.029 0.000 2.378 74 D HA -0.104 4.537 4.640 0.001 0.000 0.222 74 D C 0.422 176.751 176.300 0.049 0.000 0.980 74 D CA 1.131 55.152 54.000 0.033 0.000 0.907 74 D CB -0.265 40.547 40.800 0.020 0.000 0.899 74 D HN 0.584 nan 8.370 nan 0.000 0.527 75 D N -1.262 119.180 120.400 0.070 0.000 2.339 75 D HA 0.149 4.789 4.640 0.001 0.000 0.217 75 D C 1.816 178.198 176.300 0.137 0.000 1.050 75 D CA 0.352 54.409 54.000 0.095 0.000 0.856 75 D CB -0.378 40.491 40.800 0.114 0.000 0.922 75 D HN 0.222 nan 8.370 nan 0.000 0.518 76 G N -0.201 108.680 108.800 0.136 0.000 2.175 76 G HA2 -0.348 3.612 3.960 0.001 0.000 0.265 76 G HA3 -0.348 3.612 3.960 0.001 0.000 0.265 76 G C 0.461 175.540 174.900 0.299 0.000 0.979 76 G CA 0.552 45.750 45.100 0.164 0.000 0.663 76 G HN 0.519 nan 8.290 nan 0.000 0.533 77 W N -0.038 121.296 121.300 0.057 0.000 3.638 77 W HA 0.406 5.066 4.660 0.001 0.000 0.226 77 W C 0.652 177.269 176.519 0.164 0.000 1.065 77 W CA 0.620 58.016 57.345 0.084 0.000 1.751 77 W CB 0.259 29.756 29.460 0.061 0.000 0.873 77 W HN 0.187 nan 8.180 nan 0.000 0.786 78 S N 1.386 117.152 115.700 0.110 0.000 2.584 78 S HA 0.228 4.699 4.470 0.001 0.000 0.270 78 S C -0.785 173.829 174.600 0.023 0.000 1.346 78 S CA 0.293 58.452 58.200 -0.070 0.000 1.018 78 S CB 0.551 63.716 63.200 -0.058 0.000 0.899 78 S HN 0.294 nan 8.310 nan 0.000 0.542 79 Y N -2.013 118.173 120.300 -0.189 0.000 2.725 79 Y HA 0.780 5.331 4.550 0.001 0.000 0.333 79 Y C -1.010 174.768 175.900 -0.202 0.000 1.242 79 Y CA -1.582 56.413 58.100 -0.176 0.000 1.059 79 Y CB 0.649 38.997 38.460 -0.187 0.000 1.306 79 Y HN 0.722 nan 8.280 nan 0.000 0.454 80 A N 0.833 123.589 122.820 -0.107 0.000 2.475 80 A HA 0.835 5.155 4.320 0.001 0.000 0.301 80 A C -2.066 175.394 177.584 -0.207 0.000 1.059 80 A CA -0.851 51.036 52.037 -0.250 0.000 0.710 80 A CB 1.767 20.602 19.000 -0.276 0.000 1.288 80 A HN 0.978 nan 8.150 nan 0.000 0.408 81 V N 1.079 120.743 119.914 -0.417 0.000 2.483 81 V HA 0.695 4.816 4.120 0.001 0.000 0.297 81 V C 0.373 176.182 176.094 -0.476 0.000 1.027 81 V CA -0.373 61.616 62.300 -0.519 0.000 0.855 81 V CB 1.333 32.574 31.823 -0.971 0.000 0.995 81 V HN 1.350 nan 8.190 nan 0.000 0.424 82 A N 3.786 126.422 122.820 -0.307 0.000 2.301 82 A HA 0.785 5.105 4.320 0.001 0.000 0.312 82 A C -0.283 177.244 177.584 -0.095 0.000 1.182 82 A CA -0.413 51.499 52.037 -0.209 0.000 0.826 82 A CB 0.842 19.704 19.000 -0.230 0.000 1.134 82 A HN 0.868 nan 8.150 nan 0.000 0.501 83 E N 1.162 121.366 120.200 0.008 0.000 2.248 83 E HA 0.636 4.986 4.350 0.001 0.000 0.267 83 E C -0.010 176.637 176.600 0.079 0.000 0.877 83 E CA -0.299 56.157 56.400 0.093 0.000 0.759 83 E CB 1.976 31.818 29.700 0.236 0.000 1.182 83 E HN 1.035 nan 8.360 nan 0.000 0.418 84 G N 1.107 109.942 108.800 0.059 0.000 2.490 84 G HA2 0.290 4.251 3.960 0.001 0.000 0.308 84 G HA3 0.290 4.251 3.960 0.001 0.000 0.308 84 G C -1.337 173.587 174.900 0.040 0.000 1.286 84 G CA -0.573 44.557 45.100 0.050 0.000 0.825 84 G HN 0.353 nan 8.290 nan 0.000 0.479 85 T N 1.212 115.787 114.554 0.035 0.000 2.809 85 T HA 0.661 5.011 4.350 0.001 0.000 0.296 85 T C 0.541 175.258 174.700 0.029 0.000 1.015 85 T CA 0.413 62.531 62.100 0.030 0.000 0.954 85 T CB 0.994 69.878 68.868 0.027 0.000 0.950 85 T HN 1.197 nan 8.240 nan 0.000 0.450 86 A N 3.904 126.741 122.820 0.029 0.000 2.555 86 A HA 0.279 4.600 4.320 0.001 0.000 0.233 86 A C 0.231 177.833 177.584 0.030 0.000 1.060 86 A CA 0.067 52.122 52.037 0.030 0.000 0.759 86 A CB 0.183 19.201 19.000 0.030 0.000 0.995 86 A HN 0.801 nan 8.150 nan 0.000 0.506 87 Q N 0.885 120.705 119.800 0.033 0.000 2.320 87 Q HA 0.514 4.854 4.340 0.001 0.000 0.268 87 Q C -1.688 174.333 176.000 0.035 0.000 1.023 87 Q CA -0.578 55.244 55.803 0.032 0.000 0.744 87 Q CB 1.705 30.462 28.738 0.032 0.000 1.246 87 Q HN 0.559 nan 8.270 nan 0.000 0.462 88 L N 1.726 122.967 121.223 0.031 0.000 2.325 88 L HA 0.485 4.825 4.340 0.001 0.000 0.278 88 L C 0.717 177.604 176.870 0.028 0.000 1.023 88 L CA -0.343 54.516 54.840 0.032 0.000 0.811 88 L CB 1.644 43.721 42.059 0.030 0.000 1.249 88 L HN 0.606 nan 8.230 nan 0.000 0.431 89 T N -0.321 114.250 114.554 0.029 0.000 2.847 89 T HA 0.634 4.984 4.350 0.001 0.000 0.279 89 T C -2.340 172.372 174.700 0.019 0.000 0.984 89 T CA -1.565 60.549 62.100 0.023 0.000 0.988 89 T CB 1.231 70.114 68.868 0.025 0.000 1.040 89 T HN 0.436 nan 8.240 nan 0.000 0.528 90 P HA 0.341 nan 4.420 nan 0.000 0.277 90 P C -2.694 174.611 177.300 0.009 0.000 1.276 90 P CA -1.619 61.487 63.100 0.010 0.000 0.788 90 P CB -0.531 31.173 31.700 0.006 0.000 1.114 91 P HA 0.139 nan 4.420 nan 0.000 0.277 91 P C -0.440 176.857 177.300 -0.005 0.000 1.240 91 P CA -0.214 62.887 63.100 0.002 0.000 0.798 91 P CB 0.353 32.054 31.700 0.001 0.000 0.979 92 A N 2.073 124.886 122.820 -0.011 0.000 2.567 92 A HA 0.315 4.636 4.320 0.001 0.000 0.240 92 A C 1.234 178.807 177.584 -0.020 0.000 1.053 92 A CA 0.688 52.713 52.037 -0.020 0.000 0.755 92 A CB -0.634 18.343 19.000 -0.039 0.000 0.978 92 A HN 0.633 nan 8.150 nan 0.000 0.507 93 A N 1.797 124.607 122.820 -0.017 0.000 2.226 93 A HA 0.664 4.985 4.320 0.001 0.000 0.207 93 A C 0.877 178.451 177.584 -0.017 0.000 1.293 93 A CA 1.037 53.065 52.037 -0.015 0.000 0.968 93 A CB 0.083 19.077 19.000 -0.010 0.000 1.044 93 A HN 2.208 nan 8.150 nan 0.000 0.493 94 A N -0.123 122.685 122.820 -0.019 0.000 2.515 94 A HA 0.685 5.005 4.320 0.001 0.000 0.298 94 A C -2.408 175.162 177.584 -0.024 0.000 1.059 94 A CA -1.267 50.759 52.037 -0.019 0.000 0.698 94 A CB 0.828 19.819 19.000 -0.015 0.000 1.289 94 A HN -0.065 nan 8.150 nan 0.000 0.404 95 P HA -0.137 nan 4.420 nan 0.000 0.226 95 P C 0.137 177.424 177.300 -0.021 0.000 1.146 95 P CA 1.664 64.749 63.100 -0.024 0.000 0.773 95 P CB 0.168 31.857 31.700 -0.017 0.000 0.772 96 D N -0.831 119.556 120.400 -0.021 0.000 2.469 96 D HA 0.007 4.647 4.640 0.001 0.000 0.215 96 D C 0.040 176.325 176.300 -0.025 0.000 1.154 96 D CA -0.233 53.752 54.000 -0.025 0.000 0.832 96 D CB -0.338 40.449 40.800 -0.022 0.000 1.008 96 D HN 0.154 nan 8.370 nan 0.000 0.506 97 D N 0.363 120.750 120.400 -0.021 0.000 2.377 97 D HA -0.010 4.631 4.640 0.001 0.000 0.245 97 D C 0.885 177.175 176.300 -0.018 0.000 1.196 97 D CA -0.383 53.606 54.000 -0.018 0.000 0.962 97 D CB 0.925 41.717 40.800 -0.014 0.000 1.127 97 D HN -0.332 nan 8.370 nan 0.000 0.471 98 D N -0.060 120.332 120.400 -0.013 0.000 2.190 98 D HA -0.144 4.497 4.640 0.001 0.000 0.200 98 D C 1.725 178.022 176.300 -0.004 0.000 0.992 98 D CA 1.534 55.528 54.000 -0.011 0.000 0.854 98 D CB -0.376 40.420 40.800 -0.007 0.000 0.936 98 D HN 0.508 nan 8.370 nan 0.000 0.462 99 T N 0.647 115.201 114.554 -0.001 0.000 2.737 99 T HA -0.077 4.273 4.350 0.001 0.000 0.265 99 T C 2.313 177.020 174.700 0.012 0.000 1.038 99 T CA 0.611 62.716 62.100 0.008 0.000 1.144 99 T CB -0.258 68.613 68.868 0.006 0.000 0.866 99 T HN -0.013 nan 8.240 nan 0.000 0.434 100 V N 1.727 121.640 119.914 -0.002 0.000 2.407 100 V HA -0.132 3.989 4.120 0.001 0.000 0.248 100 V C 2.681 178.785 176.094 0.017 0.000 1.055 100 V CA 1.476 63.776 62.300 0.000 0.000 1.049 100 V CB -0.512 31.298 31.823 -0.021 0.000 0.662 100 V HN 0.399 nan 8.190 nan 0.000 0.455 101 E N 0.442 120.634 120.200 -0.014 0.000 2.047 101 E HA -0.157 4.194 4.350 0.001 0.000 0.191 101 E C 2.390 178.978 176.600 -0.020 0.000 0.987 101 E CA 1.544 57.917 56.400 -0.044 0.000 0.799 101 E CB -0.535 29.133 29.700 -0.053 0.000 0.752 101 E HN 0.568 nan 8.360 nan 0.000 0.449 102 A N 0.909 123.735 122.820 0.010 0.000 1.972 102 A HA -0.101 4.219 4.320 0.001 0.000 0.219 102 A C 2.348 179.978 177.584 0.077 0.000 1.169 102 A CA 0.885 52.941 52.037 0.031 0.000 0.635 102 A CB -0.560 18.462 19.000 0.036 0.000 0.810 102 A HN 0.175 nan 8.150 nan 0.000 0.446 103 L N -0.769 120.522 121.223 0.114 0.000 2.156 103 L HA -0.075 4.265 4.340 0.001 0.000 0.208 103 L C 2.339 179.418 176.870 0.349 0.000 1.095 103 L CA 0.752 55.727 54.840 0.225 0.000 0.770 103 L CB -0.335 41.846 42.059 0.204 0.000 0.914 103 L HN 0.370 nan 8.230 nan 0.000 0.439 104 I N -0.253 120.454 120.570 0.228 0.000 2.315 104 I HA -0.258 3.912 4.170 0.001 0.000 0.248 104 I C 2.730 178.850 176.117 0.005 0.000 1.117 104 I CA 1.054 62.381 61.300 0.046 0.000 1.404 104 I CB -0.288 37.486 38.000 -0.376 0.000 1.071 104 I HN 0.201 nan 8.210 nan 0.000 0.419 105 A N 0.624 123.443 122.820 -0.002 0.000 1.898 105 A HA -0.205 4.116 4.320 0.001 0.000 0.216 105 A C 2.221 179.827 177.584 0.037 0.000 1.181 105 A CA 1.364 53.396 52.037 -0.007 0.000 0.620 105 A CB -0.720 18.267 19.000 -0.022 0.000 0.819 105 A HN 0.371 nan 8.150 nan 0.000 0.442 106 L N -1.584 119.694 121.223 0.091 0.000 1.994 106 L HA -0.149 4.192 4.340 0.001 0.000 0.208 106 L C 2.317 179.255 176.870 0.113 0.000 1.071 106 L CA 2.464 57.354 54.840 0.083 0.000 0.745 106 L CB -0.975 41.174 42.059 0.150 0.000 0.892 106 L HN 0.505 nan 8.230 nan 0.000 0.431 107 Y N 0.548 120.912 120.300 0.106 0.000 2.151 107 Y HA -0.312 4.238 4.550 0.000 0.000 0.284 107 Y C 2.676 178.611 175.900 0.059 0.000 1.166 107 Y CA 2.085 60.240 58.100 0.092 0.000 1.163 107 Y CB -0.225 38.256 38.460 0.034 0.000 0.974 107 Y HN 0.186 nan 8.280 nan 0.000 0.511 108 R N -0.149 120.541 120.500 0.316 0.000 2.096 108 R HA -0.169 4.172 4.340 0.001 0.000 0.235 108 R C 1.938 178.234 176.300 -0.007 0.000 1.127 108 R CA 1.416 57.639 56.100 0.206 0.000 0.968 108 R CB -0.320 30.088 30.300 0.180 0.000 0.861 108 R HN 0.425 nan 8.270 nan 0.000 0.440 109 N N 0.255 118.890 118.700 -0.109 0.000 2.270 109 N HA -0.083 4.658 4.740 0.001 0.000 0.181 109 N C 1.644 177.058 175.510 -0.159 0.000 1.016 109 N CA 0.971 53.862 53.050 -0.264 0.000 0.870 109 N CB 0.128 38.157 38.487 -0.763 0.000 0.979 109 N HN 0.162 nan 8.380 nan 0.000 0.431 110 I N 0.492 120.976 120.570 -0.143 0.000 2.368 110 I HA 0.000 4.171 4.170 0.001 0.000 0.238 110 I C 2.053 178.040 176.117 -0.216 0.000 1.076 110 I CA 0.829 62.049 61.300 -0.134 0.000 1.397 110 I CB -1.209 36.712 38.000 -0.131 0.000 1.141 110 I HN -0.049 nan 8.210 nan 0.000 0.430 111 A N -0.518 122.054 122.820 -0.413 0.000 2.169 111 A HA 0.519 4.839 4.320 0.001 0.000 0.210 111 A C 1.291 178.709 177.584 -0.275 0.000 1.168 111 A CA 0.850 52.622 52.037 -0.441 0.000 0.813 111 A CB -0.025 18.503 19.000 -0.787 0.000 0.861 111 A HN 0.589 nan 8.150 nan 0.000 0.481 112 G N -0.429 108.266 108.800 -0.175 0.000 2.384 112 G HA2 0.035 3.996 3.960 0.001 0.000 0.200 112 G HA3 0.035 3.996 3.960 0.001 0.000 0.200 112 G C -0.670 174.326 174.900 0.159 0.000 1.205 112 G CA -0.110 44.985 45.100 -0.009 0.000 1.116 112 G HN 0.510 nan 8.290 nan 0.000 0.547 113 E N 0.624 120.903 120.200 0.132 0.000 2.105 113 E HA 0.467 4.818 4.350 0.001 0.000 0.285 113 E C 0.533 177.104 176.600 -0.048 0.000 1.055 113 E CA -0.472 56.035 56.400 0.177 0.000 0.843 113 E CB 0.024 29.805 29.700 0.136 0.000 1.067 113 E HN 0.611 nan 8.360 nan 0.000 0.398 114 H N 2.986 121.707 119.070 -0.583 0.000 2.852 114 H HA 0.068 4.625 4.556 0.000 0.000 0.362 114 H C 0.351 175.111 175.328 -0.947 0.000 1.122 114 H CA 0.687 56.055 56.048 -1.134 0.000 1.419 114 H CB 1.155 29.364 29.762 -2.588 0.000 1.401 114 H HN 0.586 nan 8.280 nan 0.000 0.609 115 S N 1.432 116.933 115.700 -0.332 0.000 2.356 115 S HA -0.100 4.370 4.470 0.001 0.000 0.219 115 S C 0.429 174.957 174.600 -0.119 0.000 1.036 115 S CA 0.825 58.920 58.200 -0.175 0.000 0.965 115 S CB 0.239 63.353 63.200 -0.143 0.000 0.864 115 S HN 0.640 nan 8.310 nan 0.000 0.471 116 D N -0.323 120.089 120.400 0.020 0.000 2.514 116 D HA 0.263 4.904 4.640 0.001 0.000 0.267 116 D C -0.037 176.084 176.300 -0.299 0.000 1.165 116 D CA -0.626 53.319 54.000 -0.092 0.000 0.958 116 D CB -0.259 40.543 40.800 0.003 0.000 0.992 116 D HN 0.264 nan 8.370 nan 0.000 0.506 117 W N 1.407 122.581 121.300 -0.211 0.000 2.325 117 W HA -0.179 4.481 4.660 -0.000 0.000 0.299 117 W C 1.717 178.143 176.519 -0.155 0.000 1.215 117 W CA 0.336 57.519 57.345 -0.270 0.000 1.244 117 W CB 0.238 29.611 29.460 -0.145 0.000 1.140 117 W HN 0.320 nan 8.180 nan 0.000 0.523 118 D N -0.229 120.247 120.400 0.127 0.000 2.117 118 D HA -0.205 4.435 4.640 0.001 0.000 0.197 118 D C 1.455 177.771 176.300 0.027 0.000 0.987 118 D CA 1.897 55.939 54.000 0.070 0.000 0.829 118 D CB -0.648 40.181 40.800 0.048 0.000 0.961 118 D HN 0.253 nan 8.370 nan 0.000 0.460 119 D N -0.732 119.664 120.400 -0.007 0.000 2.144 119 D HA -0.197 4.444 4.640 0.001 0.000 0.200 119 D C 2.003 178.291 176.300 -0.021 0.000 0.978 119 D CA 0.595 54.589 54.000 -0.011 0.000 0.833 119 D CB -0.080 40.725 40.800 0.008 0.000 0.961 119 D HN 0.120 nan 8.370 nan 0.000 0.470 120 Y N 1.250 121.397 120.300 -0.254 0.000 2.145 120 Y HA -0.088 4.463 4.550 0.001 0.000 0.286 120 Y C 2.190 178.049 175.900 -0.069 0.000 1.145 120 Y CA 1.708 59.661 58.100 -0.246 0.000 1.148 120 Y CB -0.178 37.993 38.460 -0.482 0.000 0.981 120 Y HN -0.133 nan 8.280 nan 0.000 0.507 121 R N -0.169 120.340 120.500 0.014 0.000 2.091 121 R HA -0.249 4.091 4.340 0.001 0.000 0.238 121 R C 2.402 178.647 176.300 -0.092 0.000 1.136 121 R CA 1.852 57.924 56.100 -0.046 0.000 0.959 121 R CB -0.466 29.847 30.300 0.021 0.000 0.856 121 R HN 0.501 nan 8.270 nan 0.000 0.437 122 Q N 0.385 120.148 119.800 -0.062 0.000 2.079 122 Q HA -0.140 4.200 4.340 0.001 0.000 0.200 122 Q C 2.044 177.998 176.000 -0.077 0.000 0.974 122 Q CA 1.637 57.408 55.803 -0.053 0.000 0.840 122 Q CB -0.060 28.662 28.738 -0.027 0.000 0.898 122 Q HN 0.383 nan 8.270 nan 0.000 0.430 123 A N 0.556 123.310 122.820 -0.109 0.000 1.898 123 A HA -0.169 4.151 4.320 0.001 0.000 0.216 123 A C 2.042 179.529 177.584 -0.161 0.000 1.181 123 A CA 1.457 53.425 52.037 -0.115 0.000 0.620 123 A CB -0.463 18.475 19.000 -0.104 0.000 0.819 123 A HN 0.413 nan 8.150 nan 0.000 0.442 124 M N -0.281 119.153 119.600 -0.277 0.000 2.108 124 M HA -0.118 4.363 4.480 0.001 0.000 0.261 124 M C 2.176 178.403 176.300 -0.121 0.000 1.066 124 M CA 1.329 56.484 55.300 -0.241 0.000 1.107 124 M CB -1.410 31.006 32.600 -0.306 0.000 1.356 124 M HN 0.243 nan 8.290 nan 0.000 0.406 125 V N -0.353 119.501 119.914 -0.099 0.000 2.379 125 V HA -0.198 3.922 4.120 0.001 0.000 0.245 125 V C 2.358 178.425 176.094 -0.044 0.000 1.044 125 V CA 1.919 64.184 62.300 -0.058 0.000 1.036 125 V CB -1.065 30.730 31.823 -0.047 0.000 0.664 125 V HN 0.452 nan 8.190 nan 0.000 0.453 126 T N -0.528 113.998 114.554 -0.046 0.000 2.788 126 T HA -0.187 4.163 4.350 0.001 0.000 0.268 126 T C 1.340 176.025 174.700 -0.025 0.000 1.044 126 T CA 1.779 63.861 62.100 -0.031 0.000 1.139 126 T CB -0.300 68.551 68.868 -0.028 0.000 0.867 126 T HN 0.454 nan 8.240 nan 0.000 0.454 127 D N 0.039 120.419 120.400 -0.033 0.000 2.328 127 D HA 0.135 4.775 4.640 0.001 0.000 0.221 127 D C 0.152 176.442 176.300 -0.017 0.000 1.072 127 D CA -0.096 53.891 54.000 -0.021 0.000 0.850 127 D CB 0.208 40.996 40.800 -0.020 0.000 0.922 127 D HN -0.123 nan 8.370 nan 0.000 0.516 128 R N 1.182 121.669 120.500 -0.022 0.000 3.225 128 R HA -0.194 4.147 4.340 0.001 0.000 0.245 128 R C -0.566 175.729 176.300 -0.009 0.000 0.928 128 R CA 0.318 56.409 56.100 -0.015 0.000 0.632 128 R CB -1.886 28.410 30.300 -0.007 0.000 1.038 128 R HN 0.272 nan 8.270 nan 0.000 0.461 129 R N -0.037 120.452 120.500 -0.018 0.000 2.590 129 R HA 0.311 4.652 4.340 0.001 0.000 0.274 129 R C 0.372 176.677 176.300 0.009 0.000 1.061 129 R CA -0.176 55.922 56.100 -0.004 0.000 1.081 129 R CB 0.908 31.194 30.300 -0.024 0.000 0.984 129 R HN -0.007 nan 8.270 nan 0.000 0.448 130 V N 4.227 124.158 119.914 0.028 0.000 2.735 130 V HA 0.379 4.499 4.120 0.001 0.000 0.310 130 V C -0.127 175.999 176.094 0.053 0.000 1.061 130 V CA -0.917 61.404 62.300 0.034 0.000 0.913 130 V CB 2.466 34.308 31.823 0.032 0.000 1.005 130 V HN 0.564 nan 8.190 nan 0.000 0.428 131 L N 4.751 126.008 121.223 0.057 0.000 2.272 131 L HA 0.567 4.907 4.340 0.001 0.000 0.289 131 L C -0.863 176.048 176.870 0.067 0.000 1.032 131 L CA -0.679 54.205 54.840 0.074 0.000 0.810 131 L CB 1.250 43.355 42.059 0.077 0.000 1.205 131 L HN 0.608 nan 8.230 nan 0.000 0.422 132 L N 5.211 126.480 121.223 0.076 0.000 2.257 132 L HA 0.419 4.760 4.340 0.001 0.000 0.290 132 L C -0.433 176.482 176.870 0.075 0.000 1.044 132 L CA 0.426 55.307 54.840 0.067 0.000 0.810 132 L CB 1.228 43.327 42.059 0.066 0.000 1.193 132 L HN 0.516 nan 8.230 nan 0.000 0.425 133 T N 6.812 121.405 114.554 0.064 0.000 2.770 133 T HA 0.446 4.797 4.350 0.001 0.000 0.297 133 T C -0.660 174.073 174.700 0.054 0.000 0.997 133 T CA -0.123 62.017 62.100 0.067 0.000 0.949 133 T CB 0.706 69.610 68.868 0.061 0.000 0.941 133 T HN 0.483 nan 8.240 nan 0.000 0.457 134 L N 7.680 128.934 121.223 0.052 0.000 2.301 134 L HA 0.478 4.819 4.340 0.001 0.000 0.278 134 L C -2.408 174.486 176.870 0.040 0.000 1.022 134 L CA -2.173 52.688 54.840 0.035 0.000 0.854 134 L CB 0.941 43.008 42.059 0.012 0.000 1.226 134 L HN 0.267 nan 8.230 nan 0.000 0.429 135 P HA 0.127 nan 4.420 nan 0.000 0.271 135 P C -0.388 176.939 177.300 0.044 0.000 1.216 135 P CA 0.022 63.152 63.100 0.051 0.000 0.771 135 P CB 0.927 32.655 31.700 0.046 0.000 0.864 136 I N 2.590 123.190 120.570 0.049 0.000 2.379 136 I HA 0.015 4.185 4.170 0.001 0.000 0.290 136 I C 1.397 177.548 176.117 0.057 0.000 1.063 136 I CA 0.264 61.584 61.300 0.032 0.000 1.351 136 I CB 0.293 38.297 38.000 0.006 0.000 1.410 136 I HN 0.332 nan 8.210 nan 0.000 0.505 137 S N 3.402 119.147 115.700 0.075 0.000 2.475 137 S HA 0.041 4.511 4.470 0.001 0.000 0.224 137 S C 0.073 174.780 174.600 0.179 0.000 1.042 137 S CA 0.436 58.696 58.200 0.100 0.000 0.935 137 S CB 0.016 63.267 63.200 0.085 0.000 0.801 137 S HN 0.702 nan 8.310 nan 0.000 0.509 138 H N 0.163 119.259 119.070 0.044 0.000 3.038 138 H HA 0.533 5.090 4.556 0.001 0.000 0.362 138 H C -1.392 173.985 175.328 0.082 0.000 1.167 138 H CA -1.019 55.072 56.048 0.072 0.000 1.197 138 H CB 1.522 31.339 29.762 0.091 0.000 1.840 138 H HN -0.015 nan 8.280 nan 0.000 0.540 139 V N 3.135 122.836 119.914 -0.355 0.000 2.588 139 V HA 0.755 4.875 4.120 0.001 0.000 0.304 139 V C -1.401 174.510 176.094 -0.304 0.000 1.042 139 V CA -0.749 61.371 62.300 -0.300 0.000 0.877 139 V CB 1.076 32.774 31.823 -0.208 0.000 0.996 139 V HN 0.814 nan 8.190 nan 0.000 0.425 140 Y N 2.084 122.223 120.300 -0.268 0.000 2.609 140 Y HA 1.091 5.642 4.550 0.001 0.000 0.342 140 Y C 0.083 175.926 175.900 -0.095 0.000 1.058 140 Y CA -0.491 57.522 58.100 -0.144 0.000 1.055 140 Y CB 1.687 40.081 38.460 -0.110 0.000 1.292 140 Y HN 1.527 nan 8.280 nan 0.000 0.476 141 G N 0.190 109.006 108.800 0.026 0.000 2.350 141 G HA2 0.294 4.254 3.960 0.001 0.000 0.282 141 G HA3 0.294 4.254 3.960 0.001 0.000 0.282 141 G C -2.481 172.189 174.900 -0.382 0.000 1.314 141 G CA -0.880 44.007 45.100 -0.356 0.000 0.915 141 G HN 0.823 nan 8.290 nan 0.000 0.499 142 L N 2.401 123.122 121.223 -0.836 0.000 2.462 142 L HA 0.380 4.720 4.340 0.001 0.000 0.255 142 L C -2.131 174.471 176.870 -0.447 0.000 1.076 142 L CA -1.625 52.931 54.840 -0.472 0.000 0.920 142 L CB 2.046 43.846 42.059 -0.431 0.000 1.214 142 L HN 0.381 nan 8.230 nan 0.000 0.472 143 P HA 0.173 nan 4.420 nan 0.000 0.272 143 P C -2.562 174.639 177.300 -0.166 0.000 1.240 143 P CA -1.427 61.505 63.100 -0.280 0.000 0.791 143 P CB -0.207 31.275 31.700 -0.363 0.000 0.978 144 P HA -0.111 nan 4.420 nan 0.000 0.263 144 P C 0.959 178.237 177.300 -0.037 0.000 1.168 144 P CA 1.490 64.559 63.100 -0.051 0.000 0.759 144 P CB -0.359 31.319 31.700 -0.037 0.000 0.782 145 G N 2.874 111.673 108.800 -0.001 0.000 2.232 145 G HA2 -0.304 3.656 3.960 0.001 0.000 0.226 145 G HA3 -0.304 3.656 3.960 0.001 0.000 0.226 145 G C 0.654 175.568 174.900 0.025 0.000 0.996 145 G CA 0.348 45.455 45.100 0.012 0.000 0.626 145 G HN 0.542 nan 8.290 nan 0.000 0.509 146 M N 0.353 119.960 119.600 0.012 0.000 2.337 146 M HA 0.398 4.878 4.480 0.001 0.000 0.256 146 M C 1.237 177.549 176.300 0.021 0.000 1.075 146 M CA 0.212 55.525 55.300 0.023 0.000 1.024 146 M CB 0.248 32.865 32.600 0.029 0.000 1.429 146 M HN 0.204 nan 8.290 nan 0.000 0.497 147 R N 0.000 120.522 120.500 0.037 0.000 2.786 147 R HA 0.000 4.340 4.340 0.001 0.000 0.208 147 R CA 0.000 56.164 56.100 0.107 0.000 0.921 147 R CB 0.000 30.326 30.300 0.043 0.000 0.687 147 R HN 0.000 nan 8.270 nan 0.000 0.535