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 2q76_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIELTQSPAT LSVTPGDSVS LScRASQSIS NNLHWYQQKS HESPRLLIKY DATA SEQUENCE TSQSMSGIPS RFSGSGSGTD FTLSINSVET EDFGVYFcQQ SGSWPRTFGG DATA SEQUENCE GTKLDIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RN 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.297 176.300 -0.006 0.000 2.045 1 D CA 0.000 54.005 54.000 0.009 0.000 0.868 1 D CB 0.000 40.806 40.800 0.010 0.000 0.688 2 I N 1.423 121.977 120.570 -0.026 0.000 2.517 2 I HA 0.027 4.198 4.170 0.001 0.000 0.285 2 I C 0.875 176.965 176.117 -0.045 0.000 1.106 2 I CA 0.411 61.687 61.300 -0.040 0.000 1.402 2 I CB 0.480 38.435 38.000 -0.075 0.000 1.399 2 I HN 0.263 nan 8.210 nan 0.000 0.535 3 E N 7.733 127.918 120.200 -0.025 0.000 2.197 3 E HA 0.428 4.779 4.350 0.001 0.000 0.281 3 E C -1.301 175.284 176.600 -0.024 0.000 0.995 3 E CA -0.694 55.696 56.400 -0.016 0.000 0.808 3 E CB 1.100 30.802 29.700 0.004 0.000 1.093 3 E HN 0.512 nan 8.360 nan 0.000 0.394 4 L N 4.208 125.412 121.223 -0.033 0.000 2.280 4 L HA 0.352 4.692 4.340 0.001 0.000 0.287 4 L C -0.373 176.501 176.870 0.007 0.000 1.023 4 L CA -0.596 54.217 54.840 -0.045 0.000 0.819 4 L CB 1.746 43.737 42.059 -0.113 0.000 1.212 4 L HN 0.536 nan 8.230 nan 0.000 0.420 5 T N 2.821 117.392 114.554 0.028 0.000 2.758 5 T HA 0.382 4.732 4.350 0.001 0.000 0.285 5 T C -0.254 174.490 174.700 0.073 0.000 0.981 5 T CA -0.560 61.571 62.100 0.052 0.000 0.965 5 T CB 1.404 70.303 68.868 0.051 0.000 0.927 5 T HN 0.483 nan 8.240 nan 0.000 0.448 6 Q N 1.474 121.326 119.800 0.086 0.000 2.226 6 Q HA 0.712 5.052 4.340 0.001 0.000 0.256 6 Q C -0.493 175.571 176.000 0.108 0.000 0.962 6 Q CA -0.750 55.126 55.803 0.123 0.000 0.887 6 Q CB 1.949 30.770 28.738 0.138 0.000 1.282 6 Q HN 0.606 nan 8.270 nan 0.000 0.449 7 S N 1.339 117.114 115.700 0.124 0.000 2.546 7 S HA 0.624 5.095 4.470 0.001 0.000 0.272 7 S C -2.740 171.913 174.600 0.088 0.000 1.140 7 S CA -1.419 56.834 58.200 0.089 0.000 0.920 7 S CB 1.330 64.576 63.200 0.075 0.000 1.083 7 S HN 0.280 nan 8.310 nan 0.000 0.476 8 P HA 0.421 nan 4.420 nan 0.000 0.278 8 P C 0.279 177.612 177.300 0.054 0.000 1.266 8 P CA -0.466 62.665 63.100 0.051 0.000 0.807 8 P CB 0.595 32.318 31.700 0.038 0.000 1.094 9 A N 0.435 123.280 122.820 0.042 0.000 1.930 9 A HA 0.065 4.386 4.320 0.001 0.000 0.217 9 A C 0.953 178.558 177.584 0.035 0.000 1.175 9 A CA 2.132 54.190 52.037 0.036 0.000 0.627 9 A CB -1.233 17.783 19.000 0.026 0.000 0.815 9 A HN 0.700 nan 8.150 nan 0.000 0.443 10 T N -3.279 111.298 114.554 0.037 0.000 2.843 10 T HA 0.616 4.966 4.350 0.001 0.000 0.302 10 T C -0.873 173.858 174.700 0.052 0.000 1.232 10 T CA -0.122 62.007 62.100 0.047 0.000 1.009 10 T CB 1.329 70.217 68.868 0.034 0.000 1.254 10 T HN 1.233 nan 8.240 nan 0.000 0.504 11 L N -1.437 119.828 121.223 0.070 0.000 2.672 11 L HA 0.830 5.171 4.340 0.001 0.000 0.256 11 L C -1.358 175.568 176.870 0.094 0.000 0.946 11 L CA -0.818 54.062 54.840 0.066 0.000 0.889 11 L CB 1.763 43.852 42.059 0.050 0.000 1.441 11 L HN 0.838 nan 8.230 nan 0.000 0.418 12 S N 2.057 117.812 115.700 0.092 0.000 2.449 12 S HA 0.859 5.330 4.470 0.001 0.000 0.310 12 S C -0.626 174.030 174.600 0.093 0.000 1.096 12 S CA -0.149 58.126 58.200 0.124 0.000 1.095 12 S CB 1.377 64.670 63.200 0.154 0.000 1.007 12 S HN 1.280 nan 8.310 nan 0.000 0.474 13 V N 2.576 122.542 119.914 0.087 0.000 2.823 13 V HA 0.744 4.865 4.120 0.001 0.000 0.312 13 V C -0.153 175.963 176.094 0.037 0.000 1.072 13 V CA -0.685 61.644 62.300 0.049 0.000 0.937 13 V CB 1.441 33.280 31.823 0.027 0.000 1.013 13 V HN 0.709 nan 8.190 nan 0.000 0.430 14 T N 5.212 119.775 114.554 0.016 0.000 2.806 14 T HA 0.471 4.822 4.350 0.001 0.000 0.290 14 T C -2.600 172.093 174.700 -0.011 0.000 0.966 14 T CA -0.924 61.176 62.100 -0.001 0.000 1.060 14 T CB 1.164 70.031 68.868 -0.003 0.000 0.927 14 T HN 0.711 nan 8.240 nan 0.000 0.485 15 P HA 0.139 nan 4.420 nan 0.000 0.263 15 P C 1.068 178.352 177.300 -0.028 0.000 1.175 15 P CA 1.152 64.240 63.100 -0.020 0.000 0.761 15 P CB 0.225 31.914 31.700 -0.019 0.000 0.794 16 G N 1.893 110.670 108.800 -0.039 0.000 2.254 16 G HA2 -0.176 3.784 3.960 0.001 0.000 0.225 16 G HA3 -0.176 3.784 3.960 0.001 0.000 0.225 16 G C -0.026 174.845 174.900 -0.049 0.000 1.003 16 G CA -0.342 44.732 45.100 -0.043 0.000 0.622 16 G HN 0.504 nan 8.290 nan 0.000 0.507 17 D N 1.459 121.832 120.400 -0.045 0.000 2.372 17 D HA 0.503 5.144 4.640 0.001 0.000 0.243 17 D C 0.982 177.239 176.300 -0.071 0.000 1.121 17 D CA 0.823 54.795 54.000 -0.047 0.000 0.898 17 D CB 1.452 42.232 40.800 -0.034 0.000 1.202 17 D HN 0.581 nan 8.370 nan 0.000 0.428 18 S N 0.165 115.822 115.700 -0.072 0.000 2.585 18 S HA 0.624 5.094 4.470 0.001 0.000 0.277 18 S C -0.266 174.277 174.600 -0.094 0.000 1.241 18 S CA -0.717 57.426 58.200 -0.094 0.000 1.041 18 S CB 1.206 64.357 63.200 -0.081 0.000 0.987 18 S HN 0.174 nan 8.310 nan 0.000 0.512 19 V N 1.855 121.693 119.914 -0.126 0.000 2.876 19 V HA 0.707 4.827 4.120 0.001 0.000 0.312 19 V C -0.397 175.609 176.094 -0.147 0.000 1.085 19 V CA -0.736 61.488 62.300 -0.127 0.000 0.945 19 V CB 2.360 34.092 31.823 -0.152 0.000 1.017 19 V HN 0.995 nan 8.190 nan 0.000 0.428 20 S N 3.614 119.239 115.700 -0.124 0.000 2.733 20 S HA 0.660 5.130 4.470 0.001 0.000 0.294 20 S C -1.111 173.422 174.600 -0.112 0.000 1.149 20 S CA -0.388 57.734 58.200 -0.130 0.000 1.034 20 S CB 1.217 64.367 63.200 -0.084 0.000 1.015 20 S HN 0.430 nan 8.310 nan 0.000 0.486 21 L N 2.626 123.744 121.223 -0.174 0.000 2.307 21 L HA 0.618 4.958 4.340 0.001 0.000 0.282 21 L C 0.537 177.435 176.870 0.047 0.000 1.051 21 L CA 0.019 54.805 54.840 -0.089 0.000 0.804 21 L CB 1.663 43.617 42.059 -0.175 0.000 1.197 21 L HN 0.628 nan 8.230 nan 0.000 0.431 22 S N 2.213 118.017 115.700 0.174 0.000 2.525 22 S HA 0.658 5.128 4.470 0.001 0.000 0.290 22 S C -0.863 173.969 174.600 0.386 0.000 1.152 22 S CA -0.483 57.874 58.200 0.262 0.000 1.072 22 S CB 0.919 64.211 63.200 0.153 0.000 1.027 22 S HN 0.775 nan 8.310 nan 0.000 0.500 23 c N 5.923 124.769 118.600 0.409 0.000 2.599 23 c HA 0.667 5.237 4.570 0.001 0.000 0.354 23 c C -1.047 173.198 174.090 0.257 0.000 1.092 23 c CA -0.563 55.915 56.329 0.248 0.000 1.280 23 c CB 0.033 42.550 42.510 0.012 0.000 1.829 23 c HN 1.060 nan 8.230 nan 0.000 0.454 24 R N 4.160 124.758 120.500 0.163 0.000 2.534 24 R HA 0.762 5.102 4.340 0.001 0.000 0.301 24 R C -0.374 175.988 176.300 0.103 0.000 0.961 24 R CA -0.324 55.882 56.100 0.176 0.000 0.871 24 R CB 1.944 32.318 30.300 0.122 0.000 1.170 24 R HN 0.814 nan 8.270 nan 0.000 0.446 25 A N 1.122 124.021 122.820 0.132 0.000 2.306 25 A HA 0.277 4.598 4.320 0.001 0.000 0.314 25 A C 1.153 178.768 177.584 0.051 0.000 1.164 25 A CA -0.576 51.491 52.037 0.049 0.000 0.822 25 A CB 0.977 19.999 19.000 0.037 0.000 1.130 25 A HN 0.904 nan 8.150 nan 0.000 0.496 26 S N 0.988 116.701 115.700 0.022 0.000 2.419 26 S HA -0.107 4.364 4.470 0.001 0.000 0.235 26 S C 0.699 175.315 174.600 0.027 0.000 1.019 26 S CA 1.393 59.607 58.200 0.023 0.000 0.982 26 S CB -0.500 62.708 63.200 0.013 0.000 0.789 26 S HN 1.003 nan 8.310 nan 0.000 0.490 27 Q N -0.355 119.461 119.800 0.027 0.000 2.565 27 Q HA 0.601 4.941 4.340 0.001 0.000 0.294 27 Q C -0.883 175.144 176.000 0.045 0.000 1.005 27 Q CA -0.908 54.914 55.803 0.032 0.000 0.771 27 Q CB 1.090 29.841 28.738 0.021 0.000 1.486 27 Q HN 0.003 nan 8.270 nan 0.000 0.422 28 S N 0.075 115.804 115.700 0.049 0.000 2.558 28 S HA 0.149 4.620 4.470 0.001 0.000 0.291 28 S C 0.665 175.297 174.600 0.055 0.000 1.306 28 S CA 0.186 58.427 58.200 0.068 0.000 1.056 28 S CB -0.190 63.042 63.200 0.053 0.000 0.836 28 S HN 0.595 nan 8.310 nan 0.000 0.504 29 I N 1.607 122.229 120.570 0.086 0.000 4.390 29 I HA 0.342 4.513 4.170 0.001 0.000 0.334 29 I C 0.552 176.709 176.117 0.066 0.000 1.379 29 I CA -0.137 61.171 61.300 0.014 0.000 1.197 29 I CB -0.279 37.656 38.000 -0.108 0.000 1.396 29 I HN 0.699 nan 8.210 nan 0.000 0.511 30 S N 3.845 119.625 115.700 0.134 0.000 4.064 30 S HA -0.352 4.119 4.470 0.001 0.000 0.625 30 S C 0.764 175.507 174.600 0.237 0.000 2.010 30 S CA 2.175 60.460 58.200 0.142 0.000 4.186 30 S CB -1.769 61.490 63.200 0.100 0.000 0.211 30 S HN 0.944 nan 8.310 nan 0.000 0.605 31 N N 0.966 119.786 118.700 0.200 0.000 2.214 31 N HA 0.226 4.966 4.740 0.001 0.000 0.214 31 N C -0.223 175.361 175.510 0.124 0.000 1.132 31 N CA -0.188 53.016 53.050 0.257 0.000 0.856 31 N CB -0.256 38.376 38.487 0.241 0.000 1.020 31 N HN 0.370 nan 8.380 nan 0.000 0.509 32 N N 1.774 120.460 118.700 -0.023 0.000 3.193 32 N HA 0.047 4.787 4.740 0.001 0.000 0.312 32 N C -1.085 173.951 175.510 -0.790 0.000 1.261 32 N CA 0.266 53.123 53.050 -0.322 0.000 1.208 32 N CB 0.401 38.789 38.487 -0.164 0.000 1.471 32 N HN 0.414 nan 8.380 nan 0.000 0.548 33 L N 1.892 122.517 121.223 -0.997 0.000 2.409 33 L HA 0.398 4.738 4.340 0.001 0.000 0.272 33 L C -1.075 175.113 176.870 -1.137 0.000 0.980 33 L CA -0.413 53.737 54.840 -1.150 0.000 0.826 33 L CB 1.620 42.879 42.059 -1.333 0.000 1.268 33 L HN 0.296 nan 8.230 nan 0.000 0.407 34 H N 2.728 121.488 119.070 -0.516 0.000 2.679 34 H HA 0.402 4.958 4.556 0.001 0.000 0.367 34 H C -1.525 173.526 175.328 -0.461 0.000 1.162 34 H CA -0.436 55.374 56.048 -0.396 0.000 1.181 34 H CB 1.605 31.148 29.762 -0.366 0.000 1.693 34 H HN 0.573 nan 8.280 nan 0.000 0.538 35 W N 1.099 122.272 121.300 -0.210 0.000 2.666 35 W HA 0.464 5.124 4.660 0.001 0.000 0.334 35 W C -0.987 175.300 176.519 -0.386 0.000 1.051 35 W CA -0.448 56.829 57.345 -0.113 0.000 1.224 35 W CB 1.175 30.633 29.460 -0.002 0.000 1.405 35 W HN 0.395 nan 8.180 nan 0.000 0.513 36 Y N 0.594 121.145 120.300 0.419 0.000 2.576 36 Y HA 0.433 4.983 4.550 0.001 0.000 0.346 36 Y C -0.325 175.695 175.900 0.200 0.000 1.018 36 Y CA -1.578 56.676 58.100 0.257 0.000 1.050 36 Y CB 2.090 40.691 38.460 0.235 0.000 1.280 36 Y HN 0.298 nan 8.280 nan 0.000 0.474 37 Q N 2.230 122.105 119.800 0.124 0.000 2.321 37 Q HA 0.400 4.740 4.340 0.001 0.000 0.270 37 Q C -1.711 174.221 176.000 -0.113 0.000 1.032 37 Q CA -0.825 54.810 55.803 -0.280 0.000 0.784 37 Q CB 2.252 30.732 28.738 -0.430 0.000 1.264 37 Q HN 0.843 nan 8.270 nan 0.000 0.448 38 Q N 3.653 123.379 119.800 -0.124 0.000 2.321 38 Q HA 0.387 4.727 4.340 0.001 0.000 0.270 38 Q C -1.258 174.693 176.000 -0.082 0.000 1.032 38 Q CA -0.782 55.010 55.803 -0.019 0.000 0.784 38 Q CB 1.510 30.334 28.738 0.144 0.000 1.264 38 Q HN 0.435 nan 8.270 nan 0.000 0.448 39 K N 1.340 121.692 120.400 -0.081 0.000 2.095 39 K HA 0.293 4.614 4.320 0.001 0.000 0.252 39 K C -0.247 176.342 176.600 -0.017 0.000 0.977 39 K CA -0.384 55.852 56.287 -0.086 0.000 0.900 39 K CB 1.538 33.967 32.500 -0.117 0.000 1.060 39 K HN 0.853 nan 8.250 nan 0.000 0.449 40 S N 0.581 116.269 115.700 -0.019 0.000 2.552 40 S HA 0.001 4.471 4.470 0.001 0.000 0.289 40 S C 0.125 174.694 174.600 -0.051 0.000 1.304 40 S CA 0.040 58.184 58.200 -0.094 0.000 1.063 40 S CB -0.396 62.659 63.200 -0.242 0.000 0.848 40 S HN 0.801 nan 8.310 nan 0.000 0.499 41 H N -0.651 118.440 119.070 0.035 0.000 2.899 41 H HA -0.139 4.417 4.556 0.001 0.000 0.282 41 H C -0.298 175.032 175.328 0.005 0.000 1.198 41 H CA 0.977 57.037 56.048 0.019 0.000 1.140 41 H CB -1.505 28.273 29.762 0.027 0.000 1.317 41 H HN 0.819 nan 8.280 nan 0.000 0.375 42 E N 0.666 120.926 120.200 0.101 0.000 2.343 42 E HA 0.381 4.731 4.350 0.001 0.000 0.270 42 E C -0.188 176.421 176.600 0.015 0.000 0.895 42 E CA -0.405 56.021 56.400 0.043 0.000 0.767 42 E CB 1.943 31.653 29.700 0.018 0.000 1.248 42 E HN 0.262 nan 8.360 nan 0.000 0.440 43 S N 1.275 116.973 115.700 -0.004 0.000 2.593 43 S HA 0.315 4.785 4.470 0.001 0.000 0.269 43 S C -2.377 172.213 174.600 -0.017 0.000 1.334 43 S CA -1.139 57.043 58.200 -0.030 0.000 1.015 43 S CB 0.269 63.451 63.200 -0.030 0.000 0.912 43 S HN 0.171 nan 8.310 nan 0.000 0.541 44 P HA 0.271 nan 4.420 nan 0.000 0.269 44 P C -0.628 176.748 177.300 0.127 0.000 1.209 44 P CA -0.296 62.825 63.100 0.036 0.000 0.776 44 P CB 0.381 32.032 31.700 -0.082 0.000 0.876 45 R N 2.989 123.583 120.500 0.157 0.000 2.343 45 R HA 0.402 4.742 4.340 0.001 0.000 0.320 45 R C -0.817 175.576 176.300 0.154 0.000 0.956 45 R CA -0.981 55.191 56.100 0.120 0.000 0.836 45 R CB 0.329 30.631 30.300 0.004 0.000 1.151 45 R HN 0.323 nan 8.270 nan 0.000 0.450 46 L N 5.929 127.221 121.223 0.114 0.000 2.477 46 L HA 0.093 4.434 4.340 0.001 0.000 0.272 46 L C -0.084 176.690 176.870 -0.161 0.000 1.157 46 L CA 0.655 55.394 54.840 -0.168 0.000 0.889 46 L CB 0.605 42.585 42.059 -0.130 0.000 1.158 46 L HN 0.880 nan 8.230 nan 0.000 0.473 47 L N 5.231 126.335 121.223 -0.199 0.000 2.347 47 L HA 0.272 4.612 4.340 0.001 0.000 0.196 47 L C 0.096 176.929 176.870 -0.063 0.000 1.072 47 L CA 0.127 54.871 54.840 -0.160 0.000 0.817 47 L CB 0.092 42.026 42.059 -0.208 0.000 1.029 47 L HN 0.459 nan 8.230 nan 0.000 0.478 48 I N 0.774 121.346 120.570 0.004 0.000 2.647 48 I HA 0.261 4.431 4.170 0.001 0.000 0.295 48 I C -0.669 175.515 176.117 0.111 0.000 1.078 48 I CA -0.506 60.852 61.300 0.097 0.000 1.048 48 I CB 1.980 40.091 38.000 0.186 0.000 1.239 48 I HN 0.178 nan 8.210 nan 0.000 0.421 49 K N 4.029 124.520 120.400 0.151 0.000 2.203 49 K HA 0.539 4.859 4.320 0.001 0.000 0.251 49 K C -1.084 175.733 176.600 0.361 0.000 0.944 49 K CA -0.812 55.617 56.287 0.237 0.000 0.829 49 K CB 1.262 33.879 32.500 0.194 0.000 1.125 49 K HN 0.368 nan 8.250 nan 0.000 0.430 50 Y N 1.563 122.090 120.300 0.379 0.000 2.981 50 Y HA -0.331 4.219 4.550 0.001 0.000 0.204 50 Y C 0.559 176.533 175.900 0.123 0.000 1.265 50 Y CA 1.321 59.511 58.100 0.149 0.000 0.941 50 Y CB -2.486 36.066 38.460 0.154 0.000 1.254 50 Y HN 1.103 nan 8.280 nan 0.000 0.469 51 T N -3.037 111.619 114.554 0.170 0.000 12.655 51 T HA -0.382 3.968 4.350 0.001 0.000 0.417 51 T C 1.050 175.926 174.700 0.294 0.000 1.457 51 T CA 2.432 64.723 62.100 0.318 0.000 2.398 51 T CB -1.414 67.669 68.868 0.358 0.000 2.819 51 T HN 1.085 nan 8.240 nan 0.000 0.750 52 S N 0.331 116.166 115.700 0.225 0.000 2.817 52 S HA 0.311 4.782 4.470 0.001 0.000 0.262 52 S C 0.086 174.768 174.600 0.136 0.000 1.051 52 S CA -0.565 57.731 58.200 0.160 0.000 1.185 52 S CB 0.560 63.831 63.200 0.119 0.000 1.152 52 S HN 0.443 nan 8.310 nan 0.000 0.653 53 Q N 3.105 123.005 119.800 0.167 0.000 2.288 53 Q HA 0.404 4.744 4.340 0.001 0.000 0.254 53 Q C 0.221 176.289 176.000 0.114 0.000 0.932 53 Q CA 0.077 55.962 55.803 0.136 0.000 0.902 53 Q CB 1.553 30.390 28.738 0.164 0.000 1.203 53 Q HN 0.627 nan 8.270 nan 0.000 0.415 54 S N 1.307 117.056 115.700 0.083 0.000 2.603 54 S HA 0.535 5.006 4.470 0.001 0.000 0.268 54 S C -0.007 174.625 174.600 0.054 0.000 1.317 54 S CA -0.747 57.493 58.200 0.066 0.000 1.012 54 S CB 0.891 64.124 63.200 0.056 0.000 0.926 54 S HN 0.575 nan 8.310 nan 0.000 0.539 55 M N 2.875 122.498 119.600 0.038 0.000 2.311 55 M HA 0.457 4.937 4.480 0.001 0.000 0.325 55 M C -0.077 176.236 176.300 0.021 0.000 1.061 55 M CA -0.700 54.613 55.300 0.021 0.000 0.957 55 M CB 1.638 34.234 32.600 -0.006 0.000 1.646 55 M HN 0.935 nan 8.290 nan 0.000 0.434 56 S N 3.395 119.107 115.700 0.020 0.000 2.558 56 S HA 0.493 4.964 4.470 0.001 0.000 0.288 56 S C 1.042 175.653 174.600 0.018 0.000 1.318 56 S CA 0.286 58.498 58.200 0.020 0.000 1.056 56 S CB 0.068 63.278 63.200 0.017 0.000 0.853 56 S HN 2.058 nan 8.310 nan 0.000 0.505 57 G N 1.546 110.360 108.800 0.023 0.000 2.179 57 G HA2 -0.204 3.756 3.960 0.001 0.000 0.260 57 G HA3 -0.204 3.756 3.960 0.001 0.000 0.260 57 G C 0.017 174.935 174.900 0.030 0.000 0.977 57 G CA 0.172 45.286 45.100 0.023 0.000 0.641 57 G HN 0.734 nan 8.290 nan 0.000 0.533 58 I N 1.978 122.570 120.570 0.037 0.000 2.315 58 I HA 0.323 4.493 4.170 0.001 0.000 0.291 58 I C -1.631 174.565 176.117 0.132 0.000 1.006 58 I CA -3.016 58.319 61.300 0.059 0.000 1.265 58 I CB 0.507 38.520 38.000 0.021 0.000 1.387 58 I HN -0.136 nan 8.210 nan 0.000 0.475 59 P HA -0.023 nan 4.420 nan 0.000 0.264 59 P C 1.028 178.435 177.300 0.179 0.000 1.179 59 P CA 0.217 63.429 63.100 0.186 0.000 0.763 59 P CB 0.478 32.316 31.700 0.231 0.000 0.806 60 S N 3.563 119.311 115.700 0.080 0.000 2.442 60 S HA -0.232 4.238 4.470 0.001 0.000 0.236 60 S C 1.657 176.257 174.600 0.001 0.000 1.007 60 S CA 0.881 59.108 58.200 0.047 0.000 0.965 60 S CB -0.675 62.535 63.200 0.016 0.000 0.773 60 S HN 0.616 nan 8.310 nan 0.000 0.504 61 R N 0.368 120.823 120.500 -0.075 0.000 2.159 61 R HA -0.019 4.322 4.340 0.001 0.000 0.237 61 R C -0.315 175.790 176.300 -0.325 0.000 1.131 61 R CA 0.727 56.684 56.100 -0.237 0.000 0.982 61 R CB -0.695 29.384 30.300 -0.369 0.000 0.868 61 R HN 0.426 nan 8.270 nan 0.000 0.453 62 F N 1.951 121.871 119.950 -0.050 0.000 2.410 62 F HA 0.281 4.808 4.527 0.001 0.000 0.348 62 F C 0.483 176.236 175.800 -0.077 0.000 1.106 62 F CA -0.110 57.844 58.000 -0.077 0.000 1.163 62 F CB 1.593 40.567 39.000 -0.044 0.000 1.129 62 F HN 0.139 nan 8.300 nan 0.000 0.516 63 S N 1.135 116.866 115.700 0.052 0.000 2.579 63 S HA 0.934 5.404 4.470 0.001 0.000 0.272 63 S C -0.721 173.843 174.600 -0.061 0.000 1.141 63 S CA -0.818 57.386 58.200 0.007 0.000 0.843 63 S CB 1.744 64.933 63.200 -0.019 0.000 1.122 63 S HN 0.930 nan 8.310 nan 0.000 0.468 64 G N 0.089 108.878 108.800 -0.018 0.000 2.574 64 G HA2 0.785 4.745 3.960 0.001 0.000 0.299 64 G HA3 0.785 4.745 3.960 0.001 0.000 0.299 64 G C -0.868 174.070 174.900 0.062 0.000 1.298 64 G CA -0.442 44.647 45.100 -0.020 0.000 0.952 64 G HN 1.699 nan 8.290 nan 0.000 0.477 65 S N -1.112 114.649 115.700 0.101 0.000 2.588 65 S HA 0.958 5.428 4.470 0.001 0.000 0.269 65 S C -0.246 174.414 174.600 0.099 0.000 1.157 65 S CA -0.051 58.199 58.200 0.084 0.000 0.824 65 S CB 1.751 64.962 63.200 0.019 0.000 1.126 65 S HN 2.559 nan 8.310 nan 0.000 0.464 66 G N -0.356 108.432 108.800 -0.021 0.000 2.361 66 G HA2 0.498 4.458 3.960 0.001 0.000 0.305 66 G HA3 0.498 4.458 3.960 0.001 0.000 0.305 66 G C -0.965 173.726 174.900 -0.348 0.000 1.367 66 G CA 0.017 44.952 45.100 -0.275 0.000 0.951 66 G HN 1.943 nan 8.290 nan 0.000 0.615 67 S N -0.253 115.091 115.700 -0.593 0.000 2.333 67 S HA 0.662 5.132 4.470 0.001 0.000 0.250 67 S C 0.638 175.043 174.600 -0.325 0.000 0.959 67 S CA 1.233 59.235 58.200 -0.331 0.000 1.037 67 S CB 0.176 63.286 63.200 -0.149 0.000 1.215 67 S HN 2.931 nan 8.310 nan 0.000 0.410 68 G N 3.422 112.082 108.800 -0.233 0.000 2.979 68 G HA2 -0.190 3.771 3.960 0.001 0.000 0.238 68 G HA3 -0.190 3.771 3.960 0.001 0.000 0.238 68 G C 0.762 175.706 174.900 0.074 0.000 1.805 68 G CA 0.779 45.845 45.100 -0.056 0.000 1.389 68 G HN 1.900 nan 8.290 nan 0.000 0.517 69 T N -1.654 112.893 114.554 -0.010 0.000 3.058 69 T HA 0.414 4.765 4.350 0.001 0.000 0.278 69 T C -0.368 174.427 174.700 0.157 0.000 0.974 69 T CA 1.021 63.242 62.100 0.202 0.000 0.893 69 T CB 0.694 69.627 68.868 0.109 0.000 1.138 69 T HN 0.371 nan 8.240 nan 0.000 0.529 70 D N 1.243 121.517 120.400 -0.210 0.000 2.344 70 D HA 0.553 5.193 4.640 0.001 0.000 0.239 70 D C -1.255 174.789 176.300 -0.427 0.000 1.064 70 D CA -0.205 53.718 54.000 -0.128 0.000 0.829 70 D CB 1.349 42.087 40.800 -0.104 0.000 1.129 70 D HN 0.234 nan 8.370 nan 0.000 0.506 71 F N 0.155 120.177 119.950 0.121 0.000 2.588 71 F HA 0.492 5.019 4.527 0.001 0.000 0.314 71 F C 0.523 176.505 175.800 0.303 0.000 1.069 71 F CA -0.599 57.529 58.000 0.212 0.000 0.931 71 F CB 2.308 41.451 39.000 0.239 0.000 1.260 71 F HN -0.094 nan 8.300 nan 0.000 0.465 72 T N 2.652 117.456 114.554 0.417 0.000 2.912 72 T HA 0.561 4.911 4.350 0.001 0.000 0.299 72 T C -1.817 172.772 174.700 -0.184 0.000 1.052 72 T CA -0.478 61.710 62.100 0.146 0.000 0.996 72 T CB 1.928 70.812 68.868 0.026 0.000 1.070 72 T HN 0.476 nan 8.240 nan 0.000 0.465 73 L N 2.685 123.502 121.223 -0.677 0.000 2.319 73 L HA 0.755 5.095 4.340 0.001 0.000 0.281 73 L C -0.599 175.970 176.870 -0.503 0.000 1.005 73 L CA 0.070 54.307 54.840 -1.005 0.000 0.828 73 L CB 1.384 42.303 42.059 -1.900 0.000 1.227 73 L HN 0.589 nan 8.230 nan 0.000 0.415 74 S N 5.741 121.252 115.700 -0.314 0.000 2.501 74 S HA 0.712 5.182 4.470 0.001 0.000 0.301 74 S C -0.452 174.012 174.600 -0.227 0.000 1.096 74 S CA -0.442 57.622 58.200 -0.226 0.000 1.063 74 S CB 1.333 64.440 63.200 -0.155 0.000 1.042 74 S HN 0.526 nan 8.310 nan 0.000 0.494 75 I N 2.769 123.181 120.570 -0.263 0.000 2.448 75 I HA 0.301 4.471 4.170 0.001 0.000 0.281 75 I C -0.054 175.895 176.117 -0.280 0.000 1.027 75 I CA -0.347 60.727 61.300 -0.378 0.000 1.111 75 I CB 1.253 38.988 38.000 -0.442 0.000 1.236 75 I HN 0.591 nan 8.210 nan 0.000 0.452 76 N N 4.610 123.156 118.700 -0.256 0.000 2.401 76 N HA 0.053 4.794 4.740 0.001 0.000 0.255 76 N C -0.032 175.370 175.510 -0.179 0.000 1.110 76 N CA 0.255 53.199 53.050 -0.176 0.000 0.949 76 N CB 0.526 38.933 38.487 -0.135 0.000 1.110 76 N HN 0.681 nan 8.380 nan 0.000 0.490 77 S N 2.417 118.031 115.700 -0.143 0.000 3.734 77 S HA -0.168 4.303 4.470 0.001 0.000 0.531 77 S C -0.199 174.312 174.600 -0.148 0.000 0.757 77 S CA -0.001 58.127 58.200 -0.119 0.000 1.388 77 S CB -1.154 61.988 63.200 -0.097 0.000 0.878 77 S HN 0.541 nan 8.310 nan 0.000 0.735 78 V N 3.584 123.412 119.914 -0.143 0.000 2.872 78 V HA 0.374 4.494 4.120 0.001 0.000 0.307 78 V C 0.641 176.690 176.094 -0.074 0.000 1.072 78 V CA 0.748 62.964 62.300 -0.139 0.000 1.148 78 V CB 1.133 32.901 31.823 -0.091 0.000 0.954 78 V HN 0.744 nan 8.190 nan 0.000 0.490 79 E N 2.988 123.162 120.200 -0.043 0.000 2.320 79 E HA 0.334 4.685 4.350 0.001 0.000 0.264 79 E C 0.722 177.362 176.600 0.067 0.000 0.923 79 E CA -0.387 56.015 56.400 0.003 0.000 0.796 79 E CB 1.701 31.400 29.700 -0.001 0.000 1.262 79 E HN 0.684 nan 8.360 nan 0.000 0.428 80 T N 0.972 115.569 114.554 0.071 0.000 2.737 80 T HA -0.231 4.120 4.350 0.001 0.000 0.269 80 T C 1.423 176.278 174.700 0.258 0.000 1.040 80 T CA 1.970 64.145 62.100 0.127 0.000 1.142 80 T CB -0.212 68.698 68.868 0.071 0.000 0.861 80 T HN 0.630 nan 8.240 nan 0.000 0.456 81 E N 1.082 121.383 120.200 0.167 0.000 2.516 81 E HA -0.114 4.237 4.350 0.001 0.000 0.199 81 E C 0.667 177.265 176.600 -0.003 0.000 1.069 81 E CA 0.767 57.228 56.400 0.101 0.000 0.876 81 E CB -0.124 29.608 29.700 0.053 0.000 0.843 81 E HN 0.354 nan 8.360 nan 0.000 0.530 82 D N 1.222 121.705 120.400 0.137 0.000 2.340 82 D HA 0.042 4.682 4.640 0.001 0.000 0.220 82 D C 0.350 176.797 176.300 0.244 0.000 1.039 82 D CA -0.014 54.124 54.000 0.229 0.000 0.866 82 D CB -0.312 40.653 40.800 0.275 0.000 0.913 82 D HN 0.327 nan 8.370 nan 0.000 0.523 83 F N 0.581 120.625 119.950 0.158 0.000 2.496 83 F HA 0.490 5.017 4.527 0.000 0.000 0.344 83 F C 0.962 176.807 175.800 0.075 0.000 1.155 83 F CA -0.292 57.790 58.000 0.136 0.000 1.302 83 F CB 0.578 39.617 39.000 0.066 0.000 1.159 83 F HN 0.004 nan 8.300 nan 0.000 0.595 84 G N 1.030 109.955 108.800 0.209 0.000 2.350 84 G HA2 0.345 4.305 3.960 0.001 0.000 0.282 84 G HA3 0.345 4.305 3.960 0.001 0.000 0.282 84 G C -2.186 172.670 174.900 -0.073 0.000 1.314 84 G CA -0.518 44.562 45.100 -0.033 0.000 0.915 84 G HN 0.874 nan 8.290 nan 0.000 0.499 85 V N 0.678 120.463 119.914 -0.215 0.000 2.417 85 V HA 0.607 4.727 4.120 0.001 0.000 0.291 85 V C -0.992 174.848 176.094 -0.423 0.000 1.024 85 V CA -0.609 61.541 62.300 -0.250 0.000 0.861 85 V CB 1.083 32.758 31.823 -0.247 0.000 0.985 85 V HN 0.583 nan 8.190 nan 0.000 0.436 86 Y N 4.360 124.569 120.300 -0.152 0.000 2.330 86 Y HA 0.676 5.226 4.550 0.001 0.000 0.336 86 Y C -0.268 175.606 175.900 -0.044 0.000 1.036 86 Y CA -0.463 57.665 58.100 0.046 0.000 1.125 86 Y CB 1.434 39.997 38.460 0.172 0.000 1.194 86 Y HN 0.506 nan 8.280 nan 0.000 0.469 87 F N 1.985 122.197 119.950 0.436 0.000 2.546 87 F HA 0.630 5.157 4.527 0.000 0.000 0.320 87 F C -0.210 175.719 175.800 0.216 0.000 1.076 87 F CA -1.055 57.129 58.000 0.307 0.000 0.928 87 F CB 1.408 40.557 39.000 0.248 0.000 1.189 87 F HN 0.514 nan 8.300 nan 0.000 0.465 88 c N 1.316 119.937 118.600 0.034 0.000 2.470 88 c HA 0.875 5.446 4.570 0.001 0.000 0.341 88 c C -0.828 173.120 174.090 -0.237 0.000 1.190 88 c CA -0.625 55.355 56.329 -0.582 0.000 1.904 88 c CB 1.555 43.298 42.510 -1.279 0.000 2.354 88 c HN 0.850 nan 8.230 nan 0.000 0.509 89 Q N 1.530 121.104 119.800 -0.375 0.000 2.320 89 Q HA 0.470 4.810 4.340 0.001 0.000 0.272 89 Q C -1.714 173.964 176.000 -0.537 0.000 1.023 89 Q CA 0.009 55.515 55.803 -0.495 0.000 0.855 89 Q CB 2.440 30.781 28.738 -0.661 0.000 1.367 89 Q HN 1.021 nan 8.270 nan 0.000 0.406 90 Q N 0.641 120.112 119.800 -0.549 0.000 2.266 90 Q HA 0.664 5.004 4.340 0.001 0.000 0.261 90 Q C -0.527 175.206 176.000 -0.445 0.000 0.985 90 Q CA -0.427 55.058 55.803 -0.530 0.000 0.873 90 Q CB 1.908 30.370 28.738 -0.460 0.000 1.306 90 Q HN 0.539 nan 8.270 nan 0.000 0.447 91 S N -0.309 115.153 115.700 -0.396 0.000 2.902 91 S HA 0.378 4.848 4.470 0.001 0.000 0.250 91 S C 0.638 175.031 174.600 -0.345 0.000 1.046 91 S CA -0.196 57.780 58.200 -0.373 0.000 1.069 91 S CB 0.164 63.255 63.200 -0.181 0.000 0.967 91 S HN 0.805 nan 8.310 nan 0.000 0.530 92 G N 0.519 109.138 108.800 -0.302 0.000 3.126 92 G HA2 0.459 4.420 3.960 0.001 0.000 0.224 92 G HA3 0.459 4.420 3.960 0.001 0.000 0.224 92 G C 0.087 174.888 174.900 -0.164 0.000 1.142 92 G CA 0.287 45.282 45.100 -0.175 0.000 0.759 92 G HN 0.625 nan 8.290 nan 0.000 0.550 93 S N -1.335 114.197 115.700 -0.280 0.000 2.550 93 S HA 0.580 5.050 4.470 0.001 0.000 0.270 93 S C -2.072 172.364 174.600 -0.273 0.000 1.145 93 S CA -0.784 57.324 58.200 -0.153 0.000 0.852 93 S CB 1.088 64.249 63.200 -0.065 0.000 1.119 93 S HN 0.136 nan 8.310 nan 0.000 0.465 94 W N 3.731 125.016 121.300 -0.026 0.000 2.520 94 W HA 0.437 5.097 4.660 0.000 0.000 0.323 94 W C -2.122 174.384 176.519 -0.022 0.000 1.062 94 W CA -1.554 55.776 57.345 -0.025 0.000 1.215 94 W CB 1.500 30.951 29.460 -0.015 0.000 1.340 94 W HN 0.625 nan 8.180 nan 0.000 0.516 95 P HA 0.241 nan 4.420 nan 0.000 0.276 95 P C -0.105 177.125 177.300 -0.117 0.000 1.252 95 P CA -0.330 62.840 63.100 0.116 0.000 0.802 95 P CB 1.090 32.853 31.700 0.105 0.000 1.035 96 R N 0.677 121.048 120.500 -0.215 0.000 2.643 96 R HA 0.408 4.748 4.340 0.001 0.000 0.270 96 R C 0.588 176.755 176.300 -0.223 0.000 1.061 96 R CA 0.212 56.114 56.100 -0.331 0.000 1.107 96 R CB -0.432 29.658 30.300 -0.349 0.000 0.999 96 R HN 0.690 nan 8.270 nan 0.000 0.460 97 T N -1.371 112.998 114.554 -0.308 0.000 2.896 97 T HA 0.712 5.063 4.350 0.001 0.000 0.297 97 T C -0.570 173.925 174.700 -0.341 0.000 1.108 97 T CA -0.730 61.262 62.100 -0.181 0.000 1.004 97 T CB 1.220 70.024 68.868 -0.106 0.000 1.159 97 T HN 0.240 nan 8.240 nan 0.000 0.499 98 F N 0.116 119.981 119.950 -0.141 0.000 2.538 98 F HA 0.726 5.254 4.527 0.000 0.000 0.325 98 F C 1.187 176.959 175.800 -0.047 0.000 1.066 98 F CA -0.586 57.335 58.000 -0.132 0.000 0.946 98 F CB 1.776 40.647 39.000 -0.214 0.000 1.199 98 F HN 1.038 nan 8.300 nan 0.000 0.473 99 G N 0.058 108.976 108.800 0.197 0.000 2.651 99 G HA2 0.371 4.331 3.960 0.001 0.000 0.260 99 G HA3 0.371 4.331 3.960 0.001 0.000 0.260 99 G C 0.961 176.040 174.900 0.299 0.000 1.216 99 G CA -0.204 44.992 45.100 0.161 0.000 0.913 99 G HN 0.939 nan 8.290 nan 0.000 0.535 100 G N -1.434 107.489 108.800 0.204 0.000 2.744 100 G HA2 0.474 4.434 3.960 0.001 0.000 0.211 100 G HA3 0.474 4.434 3.960 0.001 0.000 0.211 100 G C 0.993 176.005 174.900 0.187 0.000 1.143 100 G CA 0.940 46.166 45.100 0.210 0.000 0.788 100 G HN 1.972 nan 8.290 nan 0.000 0.534 101 G N -1.669 107.173 108.800 0.070 0.000 2.705 101 G HA2 0.089 4.050 3.960 0.001 0.000 0.686 101 G HA3 0.089 4.050 3.960 0.001 0.000 0.686 101 G C -0.552 174.253 174.900 -0.159 0.000 1.285 101 G CA -0.338 44.525 45.100 -0.396 0.000 0.800 101 G HN 0.578 nan 8.290 nan 0.000 0.611 102 T N 1.473 115.956 114.554 -0.118 0.000 2.815 102 T HA 0.516 4.866 4.350 0.001 0.000 0.289 102 T C 0.198 174.929 174.700 0.051 0.000 1.000 102 T CA -0.504 61.616 62.100 0.033 0.000 0.958 102 T CB 1.464 70.414 68.868 0.137 0.000 0.944 102 T HN 0.761 nan 8.240 nan 0.000 0.442 103 K N 4.099 124.524 120.400 0.041 0.000 2.285 103 K HA 0.470 4.790 4.320 0.001 0.000 0.286 103 K C -0.901 175.788 176.600 0.148 0.000 1.072 103 K CA -0.468 55.865 56.287 0.075 0.000 0.913 103 K CB 0.135 32.667 32.500 0.053 0.000 1.067 103 K HN 0.539 nan 8.250 nan 0.000 0.479 104 L N 5.338 126.700 121.223 0.232 0.000 2.305 104 L HA 0.501 4.841 4.340 0.001 0.000 0.284 104 L C -1.188 175.855 176.870 0.289 0.000 1.013 104 L CA -0.343 54.654 54.840 0.262 0.000 0.819 104 L CB 0.894 43.173 42.059 0.367 0.000 1.227 104 L HN 0.917 nan 8.230 nan 0.000 0.417 105 D N 5.306 125.852 120.400 0.243 0.000 2.490 105 D HA 0.300 4.941 4.640 0.001 0.000 0.232 105 D C -0.727 175.697 176.300 0.206 0.000 1.053 105 D CA -0.624 53.529 54.000 0.255 0.000 0.914 105 D CB 2.120 43.090 40.800 0.283 0.000 1.431 105 D HN 0.214 nan 8.370 nan 0.000 0.483 106 I N 0.977 121.632 120.570 0.141 0.000 2.371 106 I HA 0.149 4.319 4.170 0.001 0.000 0.290 106 I C 0.669 176.802 176.117 0.026 0.000 1.028 106 I CA -0.544 60.797 61.300 0.068 0.000 1.345 106 I CB 0.434 38.436 38.000 0.003 0.000 1.407 106 I HN 0.418 nan 8.210 nan 0.000 0.501 107 K N 8.004 128.422 120.400 0.029 0.000 2.276 107 K HA 0.375 4.696 4.320 0.001 0.000 0.283 107 K C -0.288 176.183 176.600 -0.215 0.000 1.044 107 K CA -0.165 56.128 56.287 0.009 0.000 0.944 107 K CB 0.876 33.427 32.500 0.085 0.000 1.012 107 K HN 0.704 nan 8.250 nan 0.000 0.472 108 R N 2.736 122.909 120.500 -0.545 0.000 2.781 108 R HA 0.602 4.942 4.340 0.001 0.000 0.269 108 R C -1.164 174.927 176.300 -0.349 0.000 1.025 108 R CA -0.469 55.346 56.100 -0.474 0.000 0.914 108 R CB 1.131 31.083 30.300 -0.581 0.000 1.236 108 R HN 0.733 nan 8.270 nan 0.000 0.465 109 A N 1.643 124.374 122.820 -0.147 0.000 2.547 109 A HA 0.105 4.426 4.320 0.001 0.000 0.233 109 A C -0.342 177.312 177.584 0.117 0.000 1.067 109 A CA 0.226 52.264 52.037 0.002 0.000 0.763 109 A CB -0.098 18.904 19.000 0.004 0.000 1.007 109 A HN 0.682 nan 8.150 nan 0.000 0.506 110 D N 0.366 120.900 120.400 0.223 0.000 2.443 110 D HA 0.426 5.066 4.640 0.001 0.000 0.239 110 D C 0.070 176.512 176.300 0.237 0.000 1.136 110 D CA 1.397 55.599 54.000 0.337 0.000 0.879 110 D CB 1.032 41.988 40.800 0.260 0.000 1.195 110 D HN 0.740 nan 8.370 nan 0.000 0.443 111 A N 1.086 124.066 122.820 0.267 0.000 2.402 111 A HA 0.616 4.936 4.320 0.001 0.000 0.291 111 A C -0.310 177.281 177.584 0.011 0.000 1.051 111 A CA -0.714 51.404 52.037 0.136 0.000 0.716 111 A CB 1.381 20.465 19.000 0.141 0.000 1.223 111 A HN 0.550 nan 8.150 nan 0.000 0.425 112 A N 4.160 126.957 122.820 -0.039 0.000 2.407 112 A HA 0.691 5.011 4.320 0.001 0.000 0.248 112 A C -2.127 175.410 177.584 -0.078 0.000 1.082 112 A CA -1.130 50.815 52.037 -0.153 0.000 0.785 112 A CB -0.301 18.665 19.000 -0.056 0.000 1.020 112 A HN 0.612 nan 8.150 nan 0.000 0.489 113 P HA 0.177 nan 4.420 nan 0.000 0.274 113 P C -0.511 176.820 177.300 0.052 0.000 1.231 113 P CA 0.010 63.152 63.100 0.069 0.000 0.790 113 P CB 0.702 32.385 31.700 -0.028 0.000 0.951 114 T N 2.020 116.635 114.554 0.102 0.000 2.738 114 T HA 0.281 4.631 4.350 0.001 0.000 0.298 114 T C 0.156 174.913 174.700 0.096 0.000 0.962 114 T CA -0.248 61.898 62.100 0.075 0.000 0.972 114 T CB 0.077 68.992 68.868 0.078 0.000 0.928 114 T HN 0.090 nan 8.240 nan 0.000 0.474 115 V N 3.752 123.699 119.914 0.054 0.000 2.472 115 V HA 0.573 4.693 4.120 0.001 0.000 0.290 115 V C 0.146 176.265 176.094 0.041 0.000 1.037 115 V CA -0.641 61.690 62.300 0.052 0.000 0.908 115 V CB 1.723 33.535 31.823 -0.017 0.000 0.985 115 V HN 0.895 nan 8.190 nan 0.000 0.454 116 S N 4.887 120.636 115.700 0.081 0.000 2.557 116 S HA 0.685 5.155 4.470 0.001 0.000 0.291 116 S C -0.668 173.846 174.600 -0.143 0.000 1.116 116 S CA -0.403 57.775 58.200 -0.037 0.000 0.992 116 S CB 1.870 65.156 63.200 0.145 0.000 1.028 116 S HN 0.685 nan 8.310 nan 0.000 0.484 117 I N 2.743 123.110 120.570 -0.337 0.000 2.530 117 I HA 0.655 4.825 4.170 0.001 0.000 0.297 117 I C -1.896 173.931 176.117 -0.484 0.000 1.011 117 I CA -1.093 60.105 61.300 -0.170 0.000 1.107 117 I CB 0.969 39.021 38.000 0.087 0.000 1.285 117 I HN 0.563 nan 8.210 nan 0.000 0.436 118 F N 7.902 127.871 119.950 0.032 0.000 2.507 118 F HA 0.539 5.066 4.527 0.001 0.000 0.328 118 F C -2.162 173.523 175.800 -0.191 0.000 1.136 118 F CA -1.972 55.964 58.000 -0.107 0.000 0.930 118 F CB 1.536 40.472 39.000 -0.107 0.000 1.166 118 F HN 0.267 nan 8.300 nan 0.000 0.436 119 P HA 0.182 nan 4.420 nan 0.000 0.274 119 P C -2.682 174.463 177.300 -0.259 0.000 1.256 119 P CA -1.519 61.273 63.100 -0.513 0.000 0.795 119 P CB 0.177 31.309 31.700 -0.946 0.000 1.038 120 P HA 0.000 nan 4.420 nan 0.000 0.268 120 P C 0.203 177.384 177.300 -0.198 0.000 1.205 120 P CA 0.256 63.161 63.100 -0.326 0.000 0.771 120 P CB 0.229 31.596 31.700 -0.555 0.000 0.858 121 S N 0.748 116.364 115.700 -0.139 0.000 2.585 121 S HA 0.027 4.497 4.470 0.001 0.000 0.273 121 S C 1.625 176.181 174.600 -0.073 0.000 1.339 121 S CA -0.068 58.079 58.200 -0.088 0.000 1.028 121 S CB 0.596 63.752 63.200 -0.073 0.000 0.906 121 S HN 0.536 nan 8.310 nan 0.000 0.528 122 S N 0.989 116.662 115.700 -0.044 0.000 2.383 122 S HA -0.173 4.297 4.470 0.001 0.000 0.229 122 S C 1.657 176.240 174.600 -0.028 0.000 1.030 122 S CA 1.672 59.856 58.200 -0.026 0.000 1.002 122 S CB -0.705 62.487 63.200 -0.013 0.000 0.829 122 S HN 0.816 nan 8.310 nan 0.000 0.467 123 E N 0.401 120.581 120.200 -0.034 0.000 2.031 123 E HA -0.226 4.124 4.350 0.001 0.000 0.193 123 E C 2.333 178.910 176.600 -0.039 0.000 0.994 123 E CA 1.416 57.797 56.400 -0.032 0.000 0.800 123 E CB -0.264 29.417 29.700 -0.032 0.000 0.752 123 E HN 0.666 nan 8.360 nan 0.000 0.447 124 Q N 0.462 120.228 119.800 -0.057 0.000 2.084 124 Q HA -0.211 4.129 4.340 0.001 0.000 0.202 124 Q C 2.157 178.121 176.000 -0.061 0.000 0.978 124 Q CA 0.995 56.758 55.803 -0.067 0.000 0.844 124 Q CB 0.042 28.722 28.738 -0.097 0.000 0.898 124 Q HN 0.152 nan 8.270 nan 0.000 0.426 125 L N 0.486 121.672 121.223 -0.062 0.000 2.042 125 L HA -0.175 4.166 4.340 0.001 0.000 0.210 125 L C 2.399 179.261 176.870 -0.014 0.000 1.076 125 L CA 2.049 56.868 54.840 -0.035 0.000 0.749 125 L CB -1.171 40.882 42.059 -0.011 0.000 0.893 125 L HN 0.249 nan 8.230 nan 0.000 0.432 126 T N -1.155 113.390 114.554 -0.015 0.000 2.849 126 T HA -0.146 4.204 4.350 0.001 0.000 0.270 126 T C 1.847 176.540 174.700 -0.011 0.000 1.066 126 T CA 1.395 63.490 62.100 -0.008 0.000 1.130 126 T CB -0.282 68.580 68.868 -0.009 0.000 0.864 126 T HN 0.556 nan 8.240 nan 0.000 0.481 127 S N 0.167 115.856 115.700 -0.018 0.000 2.603 127 S HA 0.343 4.813 4.470 0.001 0.000 0.220 127 S C 1.778 176.369 174.600 -0.016 0.000 0.967 127 S CA 0.581 58.770 58.200 -0.018 0.000 0.920 127 S CB -0.212 62.974 63.200 -0.025 0.000 0.773 127 S HN 0.695 nan 8.310 nan 0.000 0.529 128 G N -0.167 108.625 108.800 -0.013 0.000 2.157 128 G HA2 -0.071 3.890 3.960 0.001 0.000 0.248 128 G HA3 -0.071 3.890 3.960 0.001 0.000 0.248 128 G C 0.312 175.203 174.900 -0.015 0.000 0.979 128 G CA -0.207 44.889 45.100 -0.007 0.000 0.650 128 G HN 1.124 nan 8.290 nan 0.000 0.529 129 G N -0.874 107.905 108.800 -0.034 0.000 2.471 129 G HA2 0.884 4.845 3.960 0.001 0.000 0.332 129 G HA3 0.884 4.845 3.960 0.001 0.000 0.332 129 G C -0.327 174.517 174.900 -0.093 0.000 1.176 129 G CA -0.063 45.005 45.100 -0.054 0.000 0.949 129 G HN 1.659 nan 8.290 nan 0.000 0.488 130 A N 0.473 123.217 122.820 -0.126 0.000 2.476 130 A HA 0.730 5.050 4.320 0.001 0.000 0.280 130 A C -0.449 176.976 177.584 -0.265 0.000 1.081 130 A CA -0.452 51.435 52.037 -0.250 0.000 0.753 130 A CB 1.339 20.197 19.000 -0.237 0.000 1.248 130 A HN 0.771 nan 8.150 nan 0.000 0.424 131 S N 0.745 116.267 115.700 -0.297 0.000 2.532 131 S HA 0.645 5.115 4.470 0.001 0.000 0.299 131 S C -0.573 173.863 174.600 -0.274 0.000 1.105 131 S CA -0.522 57.523 58.200 -0.257 0.000 1.018 131 S CB 1.765 64.854 63.200 -0.184 0.000 1.021 131 S HN 0.732 nan 8.310 nan 0.000 0.483 132 V N 3.482 123.232 119.914 -0.274 0.000 2.357 132 V HA 0.477 4.597 4.120 0.001 0.000 0.284 132 V C -0.338 175.726 176.094 -0.050 0.000 1.018 132 V CA -0.666 61.561 62.300 -0.122 0.000 0.841 132 V CB 1.346 33.121 31.823 -0.081 0.000 0.991 132 V HN 0.677 nan 8.190 nan 0.000 0.437 133 V N 3.883 123.855 119.914 0.097 0.000 2.483 133 V HA 0.480 4.600 4.120 0.001 0.000 0.295 133 V C -0.091 176.108 176.094 0.175 0.000 1.035 133 V CA -0.441 61.885 62.300 0.043 0.000 0.896 133 V CB 1.740 33.428 31.823 -0.225 0.000 0.986 133 V HN 1.000 nan 8.190 nan 0.000 0.447 134 c N 6.212 124.881 118.600 0.114 0.000 2.396 134 c HA 0.750 5.320 4.570 0.001 0.000 0.321 134 c C -0.973 173.074 174.090 -0.070 0.000 1.233 134 c CA -0.640 55.711 56.329 0.037 0.000 1.440 134 c CB 0.135 42.625 42.510 -0.034 0.000 2.110 134 c HN 0.681 nan 8.230 nan 0.000 0.473 135 F N 5.903 125.982 119.950 0.215 0.000 2.427 135 F HA 0.657 5.184 4.527 0.001 0.000 0.346 135 F C -0.109 175.762 175.800 0.118 0.000 1.120 135 F CA -0.991 57.111 58.000 0.169 0.000 1.033 135 F CB 1.460 40.592 39.000 0.220 0.000 1.126 135 F HN 0.267 nan 8.300 nan 0.000 0.462 136 L N 5.063 126.485 121.223 0.331 0.000 2.356 136 L HA 0.394 4.734 4.340 0.001 0.000 0.264 136 L C -0.438 176.677 176.870 0.409 0.000 1.029 136 L CA -0.358 54.641 54.840 0.265 0.000 0.897 136 L CB 0.115 42.257 42.059 0.140 0.000 1.256 136 L HN 0.418 nan 8.230 nan 0.000 0.444 137 N N 1.765 120.645 118.700 0.300 0.000 2.466 137 N HA 0.305 5.045 4.740 0.001 0.000 0.294 137 N C -0.063 175.556 175.510 0.181 0.000 1.129 137 N CA -0.723 52.453 53.050 0.210 0.000 0.931 137 N CB 0.944 39.487 38.487 0.094 0.000 1.193 137 N HN 0.330 nan 8.380 nan 0.000 0.500 138 N N -0.298 118.427 118.700 0.041 0.000 2.688 138 N HA -0.217 4.523 4.740 0.001 0.000 0.258 138 N C -1.142 174.412 175.510 0.074 0.000 1.016 138 N CA 0.698 53.740 53.050 -0.014 0.000 0.747 138 N CB -1.531 36.956 38.487 0.000 0.000 0.895 138 N HN 0.481 nan 8.380 nan 0.000 0.543 139 F N -2.048 117.966 119.950 0.107 0.000 2.572 139 F HA 0.866 5.394 4.527 0.001 0.000 0.342 139 F C -0.182 175.796 175.800 0.297 0.000 1.064 139 F CA -1.426 56.617 58.000 0.070 0.000 1.008 139 F CB 1.332 40.283 39.000 -0.082 0.000 1.303 139 F HN 0.022 nan 8.300 nan 0.000 0.492 140 Y N 1.028 121.615 120.300 0.479 0.000 2.457 140 Y HA 0.369 4.920 4.550 0.001 0.000 0.322 140 Y C -3.003 173.244 175.900 0.579 0.000 1.218 140 Y CA -1.993 56.406 58.100 0.500 0.000 1.116 140 Y CB 2.002 40.617 38.460 0.259 0.000 1.335 140 Y HN 0.540 nan 8.280 nan 0.000 0.452 141 P HA 0.066 nan 4.420 nan 0.000 0.274 141 P C -0.156 177.054 177.300 -0.150 0.000 1.260 141 P CA 0.009 62.552 63.100 -0.928 0.000 0.793 141 P CB 1.051 32.312 31.700 -0.732 0.000 1.048 142 K N -0.112 120.010 120.400 -0.463 0.000 2.063 142 K HA -0.153 4.168 4.320 0.001 0.000 0.208 142 K C -0.120 176.477 176.600 -0.004 0.000 1.048 142 K CA 1.324 57.329 56.287 -0.469 0.000 0.928 142 K CB -1.121 30.682 32.500 -1.162 0.000 0.713 142 K HN 0.265 nan 8.250 nan 0.000 0.442 143 D N 1.325 121.623 120.400 -0.169 0.000 2.472 143 D HA 0.208 4.849 4.640 0.001 0.000 0.248 143 D C -0.461 175.757 176.300 -0.136 0.000 1.174 143 D CA 0.747 54.658 54.000 -0.148 0.000 0.883 143 D CB 0.524 41.206 40.800 -0.198 0.000 1.149 143 D HN 0.312 nan 8.370 nan 0.000 0.488 144 I N 1.767 122.298 120.570 -0.066 0.000 2.947 144 I HA 0.329 4.499 4.170 0.001 0.000 0.301 144 I C -1.699 174.412 176.117 -0.009 0.000 1.453 144 I CA -0.847 60.387 61.300 -0.110 0.000 0.984 144 I CB 1.836 39.650 38.000 -0.309 0.000 1.333 144 I HN 0.210 nan 8.210 nan 0.000 0.475 145 N N 4.103 122.782 118.700 -0.036 0.000 2.371 145 N HA 0.582 5.322 4.740 0.001 0.000 0.291 145 N C -1.523 173.973 175.510 -0.024 0.000 1.053 145 N CA -0.399 52.658 53.050 0.013 0.000 0.870 145 N CB 2.569 41.053 38.487 -0.005 0.000 1.503 145 N HN 0.189 nan 8.380 nan 0.000 0.485 146 V N 1.253 121.169 119.914 0.002 0.000 2.630 146 V HA 0.582 4.702 4.120 0.001 0.000 0.305 146 V C -0.082 175.977 176.094 -0.059 0.000 1.046 146 V CA -0.627 61.624 62.300 -0.082 0.000 0.934 146 V CB 1.770 33.533 31.823 -0.100 0.000 1.003 146 V HN 0.604 nan 8.190 nan 0.000 0.451 147 K N 2.403 122.710 120.400 -0.156 0.000 2.513 147 K HA 0.427 4.747 4.320 0.001 0.000 0.251 147 K C -2.063 174.434 176.600 -0.172 0.000 0.939 147 K CA -0.584 55.663 56.287 -0.066 0.000 0.793 147 K CB 1.682 34.161 32.500 -0.034 0.000 1.241 147 K HN 0.600 nan 8.250 nan 0.000 0.431 148 W N 3.102 124.393 121.300 -0.015 0.000 2.438 148 W HA 0.449 5.109 4.660 0.001 0.000 0.324 148 W C -0.137 176.349 176.519 -0.055 0.000 1.119 148 W CA -0.494 56.838 57.345 -0.022 0.000 1.221 148 W CB 1.251 30.712 29.460 0.002 0.000 1.253 148 W HN 0.096 nan 8.180 nan 0.000 0.555 149 K N 4.201 124.688 120.400 0.144 0.000 2.545 149 K HA 0.439 4.759 4.320 0.001 0.000 0.252 149 K C -1.116 175.426 176.600 -0.096 0.000 0.948 149 K CA -0.676 55.611 56.287 -0.001 0.000 0.827 149 K CB 1.789 34.255 32.500 -0.056 0.000 1.128 149 K HN 0.480 nan 8.250 nan 0.000 0.429 150 I N 3.021 123.469 120.570 -0.204 0.000 2.328 150 I HA 0.081 4.252 4.170 0.001 0.000 0.287 150 I C -0.100 175.762 176.117 -0.425 0.000 1.012 150 I CA -0.288 60.731 61.300 -0.469 0.000 1.195 150 I CB 0.794 38.442 38.000 -0.588 0.000 1.350 150 I HN 0.572 nan 8.210 nan 0.000 0.464 151 D N 5.483 125.654 120.400 -0.381 0.000 2.811 151 D HA -0.206 4.435 4.640 0.001 0.000 0.231 151 D C 1.131 177.334 176.300 -0.162 0.000 1.157 151 D CA 1.632 55.493 54.000 -0.232 0.000 0.716 151 D CB -0.818 39.874 40.800 -0.180 0.000 1.077 151 D HN 1.138 nan 8.370 nan 0.000 0.428 152 G N -1.649 107.060 108.800 -0.153 0.000 2.194 152 G HA2 -0.267 3.693 3.960 0.001 0.000 0.236 152 G HA3 -0.267 3.693 3.960 0.001 0.000 0.236 152 G C 0.320 175.165 174.900 -0.092 0.000 0.987 152 G CA 0.364 45.402 45.100 -0.104 0.000 0.635 152 G HN 0.520 nan 8.290 nan 0.000 0.520 153 S N 0.648 116.277 115.700 -0.117 0.000 2.433 153 S HA 0.484 4.954 4.470 0.001 0.000 0.310 153 S C 0.060 174.620 174.600 -0.067 0.000 1.097 153 S CA -0.433 57.714 58.200 -0.089 0.000 1.103 153 S CB 1.782 64.921 63.200 -0.101 0.000 0.992 153 S HN 0.501 nan 8.310 nan 0.000 0.469 154 E N 2.466 122.648 120.200 -0.030 0.000 2.493 154 E HA 0.000 4.351 4.350 0.001 0.000 0.255 154 E C -0.056 176.555 176.600 0.019 0.000 0.999 154 E CA -0.086 56.319 56.400 0.008 0.000 0.934 154 E CB 0.431 30.138 29.700 0.012 0.000 0.940 154 E HN 0.290 nan 8.360 nan 0.000 0.473 155 R N 3.509 124.046 120.500 0.061 0.000 2.295 155 R HA 0.144 4.484 4.340 0.001 0.000 0.324 155 R C -0.253 176.096 176.300 0.081 0.000 0.968 155 R CA -0.137 55.992 56.100 0.048 0.000 0.837 155 R CB 1.055 31.371 30.300 0.027 0.000 1.133 155 R HN 0.575 nan 8.270 nan 0.000 0.450 156 Q N 1.661 121.492 119.800 0.051 0.000 2.423 156 Q HA 0.219 4.559 4.340 0.001 0.000 0.231 156 Q C -0.221 175.799 176.000 0.033 0.000 0.894 156 Q CA 0.306 56.146 55.803 0.061 0.000 0.938 156 Q CB 0.130 28.901 28.738 0.055 0.000 1.079 156 Q HN 0.633 nan 8.270 nan 0.000 0.552 157 N N 0.175 118.884 118.700 0.014 0.000 2.513 157 N HA 0.280 5.021 4.740 0.001 0.000 0.268 157 N C 0.659 176.153 175.510 -0.027 0.000 1.180 157 N CA 1.346 54.397 53.050 0.002 0.000 0.948 157 N CB 0.639 39.129 38.487 0.005 0.000 1.083 157 N HN 0.302 nan 8.380 nan 0.000 0.455 158 G N 1.186 109.966 108.800 -0.033 0.000 2.179 158 G HA2 -0.227 3.733 3.960 0.001 0.000 0.260 158 G HA3 -0.227 3.733 3.960 0.001 0.000 0.260 158 G C -0.309 174.519 174.900 -0.120 0.000 0.977 158 G CA 0.364 45.422 45.100 -0.069 0.000 0.641 158 G HN 0.607 nan 8.290 nan 0.000 0.533 159 V N 1.415 121.275 119.914 -0.090 0.000 2.432 159 V HA 0.678 4.799 4.120 0.001 0.000 0.275 159 V C 0.513 176.597 176.094 -0.016 0.000 1.043 159 V CA -0.385 61.856 62.300 -0.098 0.000 0.925 159 V CB 1.748 33.574 31.823 0.006 0.000 0.985 159 V HN 0.505 nan 8.190 nan 0.000 0.466 160 L N 5.655 126.862 121.223 -0.028 0.000 2.349 160 L HA 0.666 5.006 4.340 0.001 0.000 0.278 160 L C -0.735 176.121 176.870 -0.023 0.000 0.996 160 L CA -0.314 54.523 54.840 -0.005 0.000 0.825 160 L CB 1.446 43.490 42.059 -0.024 0.000 1.243 160 L HN 0.565 nan 8.230 nan 0.000 0.412 161 N N 2.732 121.395 118.700 -0.062 0.000 2.361 161 N HA 0.496 5.236 4.740 0.001 0.000 0.302 161 N C -1.433 173.686 175.510 -0.652 0.000 1.074 161 N CA -0.405 52.436 53.050 -0.349 0.000 0.850 161 N CB 2.182 40.469 38.487 -0.332 0.000 1.228 161 N HN 0.536 nan 8.380 nan 0.000 0.491 162 S N 1.242 116.416 115.700 -0.877 0.000 2.572 162 S HA 0.613 5.083 4.470 0.001 0.000 0.274 162 S C -1.646 172.615 174.600 -0.565 0.000 1.150 162 S CA -0.753 57.124 58.200 -0.538 0.000 0.944 162 S CB 0.690 63.830 63.200 -0.099 0.000 1.071 162 S HN 0.414 nan 8.310 nan 0.000 0.479 163 W N 2.621 124.012 121.300 0.152 0.000 2.639 163 W HA 0.443 5.103 4.660 0.000 0.000 0.347 163 W C 0.379 176.978 176.519 0.132 0.000 1.067 163 W CA -0.918 56.526 57.345 0.165 0.000 1.218 163 W CB 1.544 31.098 29.460 0.157 0.000 1.393 163 W HN 0.730 nan 8.180 nan 0.000 0.557 164 T N -1.686 113.061 114.554 0.322 0.000 2.912 164 T HA 0.268 4.618 4.350 0.001 0.000 0.280 164 T C -0.012 174.810 174.700 0.204 0.000 0.989 164 T CA -0.725 61.488 62.100 0.189 0.000 0.995 164 T CB 1.827 70.744 68.868 0.082 0.000 1.077 164 T HN 0.185 nan 8.240 nan 0.000 0.531 165 D N 0.450 120.909 120.400 0.098 0.000 2.398 165 D HA 0.106 4.746 4.640 0.001 0.000 0.247 165 D C 0.311 176.547 176.300 -0.106 0.000 1.227 165 D CA -0.276 53.771 54.000 0.077 0.000 0.980 165 D CB 0.556 41.382 40.800 0.044 0.000 1.106 165 D HN 0.688 nan 8.370 nan 0.000 0.493 166 Q N 0.684 120.292 119.800 -0.319 0.000 2.330 166 Q HA -0.023 4.317 4.340 0.001 0.000 0.279 166 Q C -0.779 174.750 176.000 -0.784 0.000 1.024 166 Q CA -0.028 55.222 55.803 -0.920 0.000 0.900 166 Q CB 0.534 28.642 28.738 -1.049 0.000 1.221 166 Q HN 0.248 nan 8.270 nan 0.000 0.396 167 D N 1.145 121.155 120.400 -0.649 0.000 2.417 167 D HA -0.025 4.615 4.640 0.001 0.000 0.250 167 D C 0.729 176.801 176.300 -0.379 0.000 1.166 167 D CA 0.420 54.187 54.000 -0.389 0.000 0.881 167 D CB 0.832 41.463 40.800 -0.282 0.000 1.164 167 D HN 0.614 nan 8.370 nan 0.000 0.467 168 S N 3.025 118.660 115.700 -0.109 0.000 2.555 168 S HA -0.061 4.410 4.470 0.001 0.000 0.230 168 S C 1.352 175.982 174.600 0.050 0.000 0.978 168 S CA 0.485 58.769 58.200 0.140 0.000 0.934 168 S CB 0.106 63.487 63.200 0.301 0.000 0.766 168 S HN 0.449 nan 8.310 nan 0.000 0.533 169 K N 1.027 121.406 120.400 -0.036 0.000 2.190 169 K HA 0.054 4.374 4.320 0.001 0.000 0.202 169 K C 0.523 177.084 176.600 -0.064 0.000 1.045 169 K CA 1.268 57.534 56.287 -0.034 0.000 0.976 169 K CB 0.080 32.560 32.500 -0.033 0.000 0.849 169 K HN 0.566 nan 8.250 nan 0.000 0.468 170 D N -1.476 118.858 120.400 -0.111 0.000 2.513 170 D HA 0.104 4.744 4.640 0.001 0.000 0.222 170 D C -0.213 175.973 176.300 -0.190 0.000 1.210 170 D CA -0.170 53.757 54.000 -0.122 0.000 0.825 170 D CB 0.793 41.535 40.800 -0.096 0.000 1.037 170 D HN -0.160 nan 8.370 nan 0.000 0.506 171 S N -0.745 114.798 115.700 -0.263 0.000 3.319 171 S HA -0.224 4.246 4.470 0.001 0.000 0.319 171 S C 0.789 175.139 174.600 -0.416 0.000 1.236 171 S CA 1.283 59.252 58.200 -0.385 0.000 0.964 171 S CB -2.442 60.570 63.200 -0.313 0.000 1.040 171 S HN 0.848 nan 8.310 nan 0.000 0.620 172 T N -1.579 112.770 114.554 -0.343 0.000 2.852 172 T HA 0.726 5.077 4.350 0.001 0.000 0.281 172 T C -0.154 174.228 174.700 -0.531 0.000 0.993 172 T CA -0.513 61.440 62.100 -0.246 0.000 0.933 172 T CB 0.827 69.620 68.868 -0.124 0.000 1.187 172 T HN 0.188 nan 8.240 nan 0.000 0.559 173 Y N -1.270 118.792 120.300 -0.396 0.000 2.633 173 Y HA 0.680 5.231 4.550 0.001 0.000 0.339 173 Y C 0.360 175.777 175.900 -0.806 0.000 1.045 173 Y CA -0.865 56.895 58.100 -0.567 0.000 1.098 173 Y CB 2.701 40.769 38.460 -0.654 0.000 1.296 173 Y HN 0.798 nan 8.280 nan 0.000 0.494 174 S N 1.654 117.201 115.700 -0.254 0.000 2.588 174 S HA 0.709 5.179 4.470 0.001 0.000 0.275 174 S C -1.507 173.244 174.600 0.250 0.000 1.130 174 S CA -0.862 57.330 58.200 -0.013 0.000 0.855 174 S CB 2.095 65.300 63.200 0.009 0.000 1.116 174 S HN 0.621 nan 8.310 nan 0.000 0.472 175 M N 1.864 121.684 119.600 0.367 0.000 2.520 175 M HA 0.592 5.073 4.480 0.001 0.000 0.283 175 M C -1.684 174.718 176.300 0.171 0.000 1.237 175 M CA -0.341 55.068 55.300 0.181 0.000 0.885 175 M CB 2.160 34.862 32.600 0.170 0.000 1.727 175 M HN 0.649 nan 8.290 nan 0.000 0.468 176 S N 1.661 117.384 115.700 0.040 0.000 2.500 176 S HA 0.699 5.170 4.470 0.001 0.000 0.301 176 S C -1.478 173.110 174.600 -0.019 0.000 1.092 176 S CA -0.414 57.884 58.200 0.164 0.000 1.030 176 S CB 1.792 65.164 63.200 0.286 0.000 1.031 176 S HN 0.696 nan 8.310 nan 0.000 0.483 177 S N 3.084 118.822 115.700 0.064 0.000 2.605 177 S HA 0.637 5.108 4.470 0.001 0.000 0.308 177 S C -1.086 173.682 174.600 0.280 0.000 1.113 177 S CA -0.401 57.903 58.200 0.173 0.000 1.049 177 S CB 1.116 64.495 63.200 0.299 0.000 1.001 177 S HN 0.738 nan 8.310 nan 0.000 0.480 178 T N 5.339 119.943 114.554 0.083 0.000 2.772 178 T HA 0.406 4.757 4.350 0.001 0.000 0.288 178 T C -0.742 173.768 174.700 -0.318 0.000 0.994 178 T CA -0.384 61.663 62.100 -0.089 0.000 0.951 178 T CB 0.855 69.666 68.868 -0.095 0.000 0.933 178 T HN 0.552 nan 8.240 nan 0.000 0.447 179 L N 4.443 125.226 121.223 -0.734 0.000 2.255 179 L HA 0.570 4.911 4.340 0.001 0.000 0.289 179 L C -0.230 176.359 176.870 -0.469 0.000 1.046 179 L CA 0.298 54.610 54.840 -0.881 0.000 0.816 179 L CB 0.639 41.683 42.059 -1.690 0.000 1.197 179 L HN 0.506 nan 8.230 nan 0.000 0.427 180 T N 6.117 120.500 114.554 -0.285 0.000 2.823 180 T HA 0.795 5.145 4.350 0.001 0.000 0.279 180 T C -0.718 173.915 174.700 -0.111 0.000 0.998 180 T CA -0.274 61.718 62.100 -0.182 0.000 0.994 180 T CB 1.234 70.024 68.868 -0.130 0.000 0.960 180 T HN 0.390 nan 8.240 nan 0.000 0.448 181 L N 1.586 122.766 121.223 -0.072 0.000 2.491 181 L HA 0.598 4.938 4.340 0.001 0.000 0.254 181 L C 0.706 177.582 176.870 0.010 0.000 1.048 181 L CA -1.062 53.780 54.840 0.004 0.000 0.855 181 L CB 1.279 43.395 42.059 0.094 0.000 1.466 181 L HN 0.735 nan 8.230 nan 0.000 0.409 182 T N -3.032 111.546 114.554 0.040 0.000 2.813 182 T HA 0.198 4.548 4.350 0.001 0.000 0.297 182 T C 0.956 175.698 174.700 0.070 0.000 1.036 182 T CA -0.187 61.934 62.100 0.035 0.000 1.044 182 T CB 0.815 69.705 68.868 0.037 0.000 0.993 182 T HN 0.708 nan 8.240 nan 0.000 0.535 183 K N 0.498 120.932 120.400 0.056 0.000 2.026 183 K HA -0.182 4.138 4.320 0.001 0.000 0.208 183 K C 1.528 178.204 176.600 0.126 0.000 1.048 183 K CA 1.890 58.236 56.287 0.098 0.000 0.929 183 K CB -0.394 32.141 32.500 0.058 0.000 0.713 183 K HN 0.645 nan 8.250 nan 0.000 0.439 184 D N 0.693 121.135 120.400 0.071 0.000 2.127 184 D HA -0.235 4.406 4.640 0.001 0.000 0.190 184 D C 1.812 178.139 176.300 0.045 0.000 1.000 184 D CA 1.738 55.764 54.000 0.044 0.000 0.839 184 D CB -0.349 40.465 40.800 0.023 0.000 0.955 184 D HN 0.424 nan 8.370 nan 0.000 0.446 185 E N -0.435 119.811 120.200 0.077 0.000 2.049 185 E HA -0.258 4.093 4.350 0.001 0.000 0.198 185 E C 2.227 178.939 176.600 0.187 0.000 1.007 185 E CA 1.163 57.626 56.400 0.105 0.000 0.809 185 E CB -0.559 29.238 29.700 0.161 0.000 0.749 185 E HN 0.501 nan 8.360 nan 0.000 0.450 186 Y N 1.016 121.394 120.300 0.130 0.000 2.151 186 Y HA -0.217 4.333 4.550 0.000 0.000 0.284 186 Y C 1.837 177.842 175.900 0.174 0.000 1.166 186 Y CA 1.918 60.131 58.100 0.188 0.000 1.163 186 Y CB 0.129 38.599 38.460 0.017 0.000 0.974 186 Y HN 0.094 nan 8.280 nan 0.000 0.511 187 E N 0.339 120.526 120.200 -0.022 0.000 2.418 187 E HA -0.115 4.235 4.350 0.001 0.000 0.197 187 E C 1.771 178.280 176.600 -0.151 0.000 1.026 187 E CA 0.702 57.030 56.400 -0.121 0.000 0.862 187 E CB -0.146 29.543 29.700 -0.018 0.000 0.799 187 E HN 0.596 nan 8.360 nan 0.000 0.518 188 R N -0.057 120.311 120.500 -0.220 0.000 2.310 188 R HA 0.064 4.404 4.340 0.001 0.000 0.202 188 R C 0.390 176.331 176.300 -0.598 0.000 0.933 188 R CA 0.343 56.198 56.100 -0.408 0.000 1.054 188 R CB 0.339 30.320 30.300 -0.532 0.000 0.985 188 R HN 0.140 nan 8.270 nan 0.000 0.489 189 H N -2.078 116.973 119.070 -0.031 0.000 2.894 189 H HA 0.179 4.735 4.556 0.000 0.000 0.368 189 H C -0.075 175.216 175.328 -0.062 0.000 1.181 189 H CA -0.751 55.243 56.048 -0.088 0.000 1.146 189 H CB 1.848 31.490 29.762 -0.199 0.000 1.839 189 H HN -0.158 nan 8.280 nan 0.000 0.557 190 N N -0.524 118.183 118.700 0.011 0.000 2.612 190 N HA -0.046 4.694 4.740 0.001 0.000 0.224 190 N C -0.161 175.324 175.510 -0.043 0.000 1.051 190 N CA 0.226 53.291 53.050 0.024 0.000 0.889 190 N CB 0.745 39.234 38.487 0.003 0.000 1.449 190 N HN 0.276 nan 8.380 nan 0.000 0.442 191 S N 0.291 115.853 115.700 -0.229 0.000 2.411 191 S HA 0.313 4.783 4.470 0.001 0.000 0.294 191 S C -1.557 172.703 174.600 -0.567 0.000 1.115 191 S CA -0.360 57.666 58.200 -0.290 0.000 1.071 191 S CB -0.391 62.689 63.200 -0.200 0.000 0.967 191 S HN 0.245 nan 8.310 nan 0.000 0.488 192 Y N 2.797 122.839 120.300 -0.431 0.000 2.334 192 Y HA 0.381 4.931 4.550 0.000 0.000 0.336 192 Y C 0.668 176.403 175.900 -0.275 0.000 0.960 192 Y CA -0.624 57.260 58.100 -0.360 0.000 1.164 192 Y CB 1.767 39.869 38.460 -0.596 0.000 1.155 192 Y HN 0.388 nan 8.280 nan 0.000 0.478 193 T N 2.617 117.174 114.554 0.004 0.000 2.824 193 T HA 0.295 4.645 4.350 0.001 0.000 0.282 193 T C -1.182 173.387 174.700 -0.218 0.000 0.993 193 T CA -0.585 61.468 62.100 -0.078 0.000 0.967 193 T CB 1.125 69.928 68.868 -0.109 0.000 0.960 193 T HN 0.704 nan 8.240 nan 0.000 0.441 194 c N 4.216 122.574 118.600 -0.404 0.000 2.281 194 c HA 0.528 5.099 4.570 0.001 0.000 0.323 194 c C -0.190 173.641 174.090 -0.433 0.000 1.270 194 c CA -0.482 55.383 56.329 -0.772 0.000 1.559 194 c CB -1.031 40.983 42.510 -0.827 0.000 2.239 194 c HN 0.921 nan 8.230 nan 0.000 0.488 195 E N 4.115 124.079 120.200 -0.393 0.000 2.145 195 E HA 0.566 4.916 4.350 0.001 0.000 0.270 195 E C -0.555 175.922 176.600 -0.205 0.000 0.906 195 E CA -0.214 56.047 56.400 -0.232 0.000 0.761 195 E CB 1.741 31.343 29.700 -0.164 0.000 1.116 195 E HN 0.804 nan 8.360 nan 0.000 0.408 196 A N 2.987 125.710 122.820 -0.161 0.000 2.249 196 A HA 0.383 4.703 4.320 0.001 0.000 0.314 196 A C -0.187 177.341 177.584 -0.094 0.000 1.290 196 A CA -0.620 51.333 52.037 -0.140 0.000 0.893 196 A CB 0.614 19.524 19.000 -0.150 0.000 1.165 196 A HN 0.493 nan 8.150 nan 0.000 0.530 197 T N 3.949 118.455 114.554 -0.081 0.000 2.762 197 T HA 0.362 4.713 4.350 0.001 0.000 0.303 197 T C -0.417 174.258 174.700 -0.042 0.000 0.977 197 T CA 0.139 62.207 62.100 -0.055 0.000 0.961 197 T CB -0.314 68.520 68.868 -0.057 0.000 0.944 197 T HN 0.677 nan 8.240 nan 0.000 0.481 198 H N 2.591 121.589 119.070 -0.121 0.000 2.717 198 H HA 0.255 4.812 4.556 0.001 0.000 0.366 198 H C 0.919 176.207 175.328 -0.067 0.000 1.132 198 H CA -0.834 55.139 56.048 -0.124 0.000 1.180 198 H CB 1.788 31.452 29.762 -0.163 0.000 1.678 198 H HN 0.588 nan 8.280 nan 0.000 0.537 199 K N 0.967 121.163 120.400 -0.340 0.000 2.360 199 K HA -0.105 4.216 4.320 0.001 0.000 0.201 199 K C 0.879 177.533 176.600 0.090 0.000 1.046 199 K CA 1.892 58.105 56.287 -0.123 0.000 0.940 199 K CB -0.202 32.177 32.500 -0.202 0.000 0.748 199 K HN 0.459 nan 8.250 nan 0.000 0.465 200 T N -1.960 112.819 114.554 0.376 0.000 3.227 200 T HA 0.040 4.390 4.350 0.001 0.000 0.257 200 T C 0.339 175.112 174.700 0.123 0.000 1.162 200 T CA 0.006 62.257 62.100 0.252 0.000 1.051 200 T CB -0.054 68.949 68.868 0.225 0.000 0.953 200 T HN 0.193 nan 8.240 nan 0.000 0.535 201 S N -1.290 114.465 115.700 0.092 0.000 2.579 201 S HA 0.338 4.809 4.470 0.001 0.000 0.290 201 S C 0.790 175.403 174.600 0.022 0.000 1.123 201 S CA -0.443 57.783 58.200 0.044 0.000 0.894 201 S CB 1.055 64.275 63.200 0.032 0.000 1.095 201 S HN 0.162 nan 8.310 nan 0.000 0.450 202 T N 2.518 117.078 114.554 0.010 0.000 2.622 202 T HA -0.042 4.308 4.350 0.001 0.000 0.266 202 T C 1.047 175.742 174.700 -0.008 0.000 1.047 202 T CA 1.819 63.918 62.100 -0.001 0.000 1.159 202 T CB -0.488 68.379 68.868 -0.003 0.000 0.863 202 T HN 0.950 nan 8.240 nan 0.000 0.422 203 S N 3.119 118.814 115.700 -0.007 0.000 2.523 203 S HA 0.382 4.853 4.470 0.001 0.000 0.275 203 S C -2.556 172.034 174.600 -0.017 0.000 1.281 203 S CA -1.570 56.621 58.200 -0.015 0.000 1.050 203 S CB 0.919 64.109 63.200 -0.015 0.000 0.937 203 S HN 0.181 nan 8.310 nan 0.000 0.492 204 P HA 0.231 nan 4.420 nan 0.000 0.272 204 P C -0.685 176.588 177.300 -0.045 0.000 1.223 204 P CA -0.539 62.538 63.100 -0.037 0.000 0.784 204 P CB 0.283 31.951 31.700 -0.053 0.000 0.923 205 I N 1.594 122.132 120.570 -0.053 0.000 2.471 205 I HA 0.113 4.283 4.170 0.001 0.000 0.286 205 I C 0.440 176.508 176.117 -0.082 0.000 1.079 205 I CA 0.032 61.297 61.300 -0.058 0.000 1.398 205 I CB 0.273 38.237 38.000 -0.061 0.000 1.403 205 I HN 0.037 nan 8.210 nan 0.000 0.530 206 V N 6.634 126.503 119.914 -0.075 0.000 2.483 206 V HA 0.532 4.653 4.120 0.001 0.000 0.297 206 V C -0.155 175.891 176.094 -0.080 0.000 1.027 206 V CA -0.811 61.432 62.300 -0.094 0.000 0.855 206 V CB 1.722 33.495 31.823 -0.082 0.000 0.995 206 V HN 0.529 nan 8.190 nan 0.000 0.424 207 K N 3.162 123.502 120.400 -0.100 0.000 2.397 207 K HA 0.824 5.144 4.320 0.001 0.000 0.253 207 K C -0.418 176.153 176.600 -0.049 0.000 0.932 207 K CA -0.317 55.932 56.287 -0.063 0.000 0.795 207 K CB 2.275 34.737 32.500 -0.064 0.000 1.159 207 K HN 0.920 nan 8.250 nan 0.000 0.424 208 S N 1.094 116.798 115.700 0.008 0.000 2.705 208 S HA 0.862 5.332 4.470 0.001 0.000 0.280 208 S C -1.003 173.684 174.600 0.146 0.000 1.174 208 S CA -0.865 57.345 58.200 0.016 0.000 0.823 208 S CB 1.403 64.561 63.200 -0.071 0.000 1.162 208 S HN 0.490 nan 8.310 nan 0.000 0.487 209 F N -1.269 118.745 119.950 0.107 0.000 2.693 209 F HA 0.724 5.252 4.527 0.001 0.000 0.309 209 F C -1.841 174.055 175.800 0.160 0.000 1.129 209 F CA -1.042 57.021 58.000 0.104 0.000 0.948 209 F CB 0.839 39.896 39.000 0.096 0.000 1.315 209 F HN 0.530 nan 8.300 nan 0.000 0.447 210 N N 1.392 120.294 118.700 0.338 0.000 2.372 210 N HA 0.278 5.018 4.740 0.001 0.000 0.291 210 N C -0.987 174.764 175.510 0.402 0.000 1.024 210 N CA -0.784 52.408 53.050 0.236 0.000 0.873 210 N CB 2.399 40.962 38.487 0.125 0.000 1.206 210 N HN 0.765 nan 8.380 nan 0.000 0.486 211 R N 2.507 123.226 120.500 0.366 0.000 2.710 211 R HA 0.023 4.363 4.340 0.001 0.000 0.301 211 R C -0.743 175.657 176.300 0.168 0.000 1.331 211 R CA 0.598 56.878 56.100 0.299 0.000 0.996 211 R CB -0.600 29.753 30.300 0.089 0.000 1.075 211 R HN 0.522 nan 8.270 nan 0.000 0.500 212 N N 0.000 118.801 118.700 0.168 0.000 1.763 212 N HA 0.000 4.740 4.740 0.001 0.000 0.220 212 N CA 0.000 53.111 53.050 0.102 0.000 0.885 212 N CB 0.000 38.541 38.487 0.090 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667