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 3dq4_1_A DATA FIRST_RESID -2 DATA SEQUENCE DPMVSKGEEL FTGVVPILVE LDGDVNGHKF SVSGEGEGDA TYGKLTLKFI DATA SEQUENCE CTTGKLPVPW PTLVTTFXXX LMCFARYPDH MKQHDFFKSA MPEGYVQERT DATA SEQUENCE IFFKDDGNYK TRAEVKFEGD TLVNRIELKG IDFKEDGNIL GHKLEYNYNS DATA SEQUENCE HNVYIMADKQ KNGIKVNFKI RHNIEDGSVQ LADHYQQNTP IGDGPVLLPD DATA SEQUENCE NHYLSYQSAL SKDPNEKRDH MVLLEFVTAA GIT 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 -2 D HA 0.000 nan 4.640 nan 0.000 0.175 -2 D C 0.000 176.281 176.300 -0.032 0.000 2.045 -2 D CA 0.000 53.981 54.000 -0.032 0.000 0.868 -2 D CB 0.000 40.773 40.800 -0.045 0.000 0.688 -1 P HA -0.176 nan 4.420 nan 0.000 0.218 -1 P C 1.534 178.816 177.300 -0.030 0.000 1.146 -1 P CA 1.091 64.176 63.100 -0.026 0.000 0.820 -1 P CB 0.198 31.884 31.700 -0.023 0.000 0.778 0 M N -0.632 118.946 119.600 -0.036 0.000 2.062 0 M HA -0.102 4.378 4.480 0.000 0.000 0.259 0 M C 1.917 178.188 176.300 -0.048 0.000 1.076 0 M CA 1.876 57.150 55.300 -0.043 0.000 1.122 0 M CB -1.315 31.255 32.600 -0.050 0.000 1.312 0 M HN -0.300 nan 8.290 nan 0.000 0.412 1 V N 0.221 120.099 119.914 -0.059 0.000 2.363 1 V HA -0.324 3.796 4.120 0.000 0.000 0.254 1 V C 2.653 178.726 176.094 -0.036 0.000 1.074 1 V CA 2.202 64.465 62.300 -0.063 0.000 1.069 1 V CB -1.389 30.389 31.823 -0.076 0.000 0.659 1 V HN 0.774 nan 8.190 nan 0.000 0.455 2 S N -1.026 114.656 115.700 -0.029 0.000 2.370 2 S HA -0.296 4.174 4.470 0.000 0.000 0.226 2 S C 2.102 176.693 174.600 -0.015 0.000 1.033 2 S CA 2.272 60.461 58.200 -0.019 0.000 1.011 2 S CB -0.247 62.940 63.200 -0.022 0.000 0.852 2 S HN 0.665 nan 8.310 nan 0.000 0.457 3 K N -0.086 120.301 120.400 -0.021 0.000 1.978 3 K HA -0.088 4.232 4.320 0.000 0.000 0.214 3 K C 2.193 178.790 176.600 -0.006 0.000 1.049 3 K CA 1.646 57.918 56.287 -0.025 0.000 0.939 3 K CB -0.931 31.552 32.500 -0.029 0.000 0.721 3 K HN 0.425 nan 8.250 nan 0.000 0.441 4 G N 0.614 109.436 108.800 0.037 0.000 2.394 4 G HA2 -0.251 3.709 3.960 0.000 0.000 0.215 4 G HA3 -0.251 3.709 3.960 0.000 0.000 0.215 4 G C 1.314 176.375 174.900 0.268 0.000 1.165 4 G CA 0.729 45.923 45.100 0.157 0.000 0.784 4 G HN 0.530 nan 8.290 nan 0.000 0.535 5 E N 0.396 120.681 120.200 0.141 0.000 2.082 5 E HA -0.279 4.071 4.350 0.000 0.000 0.215 5 E C 2.271 178.954 176.600 0.138 0.000 1.048 5 E CA 1.740 58.218 56.400 0.130 0.000 0.869 5 E CB -0.243 29.481 29.700 0.041 0.000 0.773 5 E HN 0.564 nan 8.360 nan 0.000 0.466 6 E N -0.105 120.124 120.200 0.048 0.000 2.171 6 E HA -0.204 4.146 4.350 0.000 0.000 0.197 6 E C 2.203 178.766 176.600 -0.061 0.000 0.997 6 E CA 0.835 57.232 56.400 -0.005 0.000 0.810 6 E CB -0.095 29.583 29.700 -0.037 0.000 0.738 6 E HN 0.352 nan 8.360 nan 0.000 0.467 7 L N -0.670 120.483 121.223 -0.117 0.000 2.362 7 L HA -0.116 4.224 4.340 0.000 0.000 0.219 7 L C 1.140 177.704 176.870 -0.510 0.000 1.134 7 L CA 0.730 55.326 54.840 -0.407 0.000 0.807 7 L CB 0.054 41.749 42.059 -0.607 0.000 0.927 7 L HN 0.131 nan 8.230 nan 0.000 0.447 8 F N -2.073 117.909 119.950 0.053 0.000 2.688 8 F HA 0.040 4.566 4.527 -0.001 0.000 0.310 8 F C 2.224 178.087 175.800 0.106 0.000 1.098 8 F CA 0.200 58.267 58.000 0.113 0.000 1.228 8 F CB -0.088 38.946 39.000 0.057 0.000 1.042 8 F HN -0.021 nan 8.300 nan 0.000 0.557 9 T N -2.481 112.177 114.554 0.174 0.000 2.962 9 T HA 0.147 4.497 4.350 0.000 0.000 0.270 9 T C 1.320 176.101 174.700 0.136 0.000 1.088 9 T CA 0.986 63.164 62.100 0.129 0.000 1.127 9 T CB -0.316 68.593 68.868 0.070 0.000 0.883 9 T HN 0.205 nan 8.240 nan 0.000 0.493 10 G N 0.452 109.338 108.800 0.144 0.000 3.122 10 G HA2 0.561 4.521 3.960 0.000 0.000 0.180 10 G HA3 0.561 4.521 3.960 0.000 0.000 0.180 10 G C -1.089 173.928 174.900 0.196 0.000 1.279 10 G CA -0.663 44.529 45.100 0.154 0.000 0.987 10 G HN 0.235 nan 8.290 nan 0.000 0.589 11 V N 0.512 120.516 119.914 0.150 0.000 2.432 11 V HA 0.411 4.531 4.120 0.000 0.000 0.271 11 V C -0.201 175.971 176.094 0.129 0.000 1.046 11 V CA -0.368 62.011 62.300 0.132 0.000 0.945 11 V CB 1.025 32.892 31.823 0.073 0.000 0.992 11 V HN 0.334 nan 8.190 nan 0.000 0.471 12 V N 8.246 128.264 119.914 0.174 0.000 2.417 12 V HA 0.408 4.528 4.120 0.000 0.000 0.291 12 V C -2.151 173.999 176.094 0.094 0.000 1.024 12 V CA -1.960 60.464 62.300 0.205 0.000 0.861 12 V CB 2.087 34.174 31.823 0.440 0.000 0.985 12 V HN 0.734 nan 8.190 nan 0.000 0.436 13 P HA 0.342 nan 4.420 nan 0.000 0.271 13 P C -0.843 176.458 177.300 0.002 0.000 1.218 13 P CA 0.098 63.202 63.100 0.007 0.000 0.780 13 P CB 0.835 32.544 31.700 0.014 0.000 0.901 14 I N 1.974 122.508 120.570 -0.061 0.000 2.545 14 I HA 0.379 4.549 4.170 0.000 0.000 0.292 14 I C -0.530 175.551 176.117 -0.059 0.000 1.040 14 I CA -1.039 60.228 61.300 -0.054 0.000 1.068 14 I CB 2.073 40.004 38.000 -0.114 0.000 1.251 14 I HN 0.115 nan 8.210 nan 0.000 0.424 15 L N 7.146 128.355 121.223 -0.023 0.000 2.362 15 L HA 0.688 5.028 4.340 0.000 0.000 0.275 15 L C -0.890 175.997 176.870 0.028 0.000 0.998 15 L CA -0.491 54.339 54.840 -0.016 0.000 0.820 15 L CB 1.898 43.955 42.059 -0.002 0.000 1.270 15 L HN 0.304 nan 8.230 nan 0.000 0.415 16 V N 3.887 123.829 119.914 0.047 0.000 2.656 16 V HA 0.676 4.796 4.120 0.000 0.000 0.307 16 V C -0.816 175.369 176.094 0.152 0.000 1.051 16 V CA -0.723 61.667 62.300 0.150 0.000 0.893 16 V CB 1.957 33.962 31.823 0.303 0.000 0.999 16 V HN 0.661 nan 8.190 nan 0.000 0.426 17 E N 4.047 124.348 120.200 0.167 0.000 2.246 17 E HA 0.605 4.955 4.350 0.000 0.000 0.266 17 E C -1.336 175.372 176.600 0.180 0.000 0.880 17 E CA -0.501 55.988 56.400 0.150 0.000 0.762 17 E CB 3.188 32.943 29.700 0.092 0.000 1.180 17 E HN 0.627 nan 8.360 nan 0.000 0.416 18 L N 2.323 123.667 121.223 0.202 0.000 2.409 18 L HA 0.470 4.810 4.340 0.000 0.000 0.272 18 L C -1.349 175.538 176.870 0.028 0.000 0.980 18 L CA -0.562 54.376 54.840 0.164 0.000 0.826 18 L CB 1.591 43.855 42.059 0.342 0.000 1.268 18 L HN 0.233 nan 8.230 nan 0.000 0.407 19 D N 3.929 124.283 120.400 -0.075 0.000 2.256 19 D HA 0.631 5.271 4.640 0.000 0.000 0.240 19 D C -0.288 175.776 176.300 -0.393 0.000 1.062 19 D CA 0.024 53.906 54.000 -0.196 0.000 0.832 19 D CB 2.208 42.935 40.800 -0.122 0.000 1.135 19 D HN 0.732 nan 8.370 nan 0.000 0.484 20 G N 0.735 109.066 108.800 -0.780 0.000 2.563 20 G HA2 0.485 4.445 3.960 0.000 0.000 0.302 20 G HA3 0.485 4.445 3.960 0.000 0.000 0.302 20 G C -1.475 172.891 174.900 -0.890 0.000 1.301 20 G CA -0.497 43.900 45.100 -1.172 0.000 0.965 20 G HN 0.298 nan 8.290 nan 0.000 0.480 21 D N 0.585 120.715 120.400 -0.449 0.000 2.616 21 D HA 0.353 4.993 4.640 0.000 0.000 0.238 21 D C -1.333 174.975 176.300 0.014 0.000 1.354 21 D CA -0.257 53.662 54.000 -0.134 0.000 0.970 21 D CB 1.928 42.667 40.800 -0.102 0.000 1.369 21 D HN 0.200 nan 8.370 nan 0.000 0.585 22 V N 4.589 124.605 119.914 0.170 0.000 2.350 22 V HA 0.317 4.437 4.120 0.000 0.000 0.285 22 V C 0.250 176.477 176.094 0.221 0.000 1.014 22 V CA -0.773 61.624 62.300 0.161 0.000 0.831 22 V CB 1.075 32.909 31.823 0.019 0.000 1.000 22 V HN 0.679 nan 8.190 nan 0.000 0.433 23 N N 4.126 122.960 118.700 0.224 0.000 2.721 23 N HA -0.217 4.523 4.740 0.000 0.000 0.249 23 N C 1.205 176.741 175.510 0.043 0.000 1.072 23 N CA 1.771 54.932 53.050 0.185 0.000 0.710 23 N CB -1.075 37.571 38.487 0.266 0.000 0.993 23 N HN 1.442 nan 8.380 nan 0.000 0.547 24 G N -1.771 107.041 108.800 0.019 0.000 2.179 24 G HA2 -0.352 3.608 3.960 0.000 0.000 0.260 24 G HA3 -0.352 3.608 3.960 0.000 0.000 0.260 24 G C -0.203 174.621 174.900 -0.126 0.000 0.977 24 G CA 0.433 45.493 45.100 -0.067 0.000 0.641 24 G HN 0.707 nan 8.290 nan 0.000 0.533 25 H N 1.516 120.616 119.070 0.050 0.000 2.944 25 H HA 0.311 4.866 4.556 -0.001 0.000 0.278 25 H C 0.610 176.032 175.328 0.158 0.000 1.083 25 H CA 0.401 56.493 56.048 0.073 0.000 1.479 25 H CB 0.494 30.280 29.762 0.041 0.000 1.486 25 H HN 0.346 nan 8.280 nan 0.000 0.493 26 K N 3.580 124.103 120.400 0.204 0.000 2.110 26 K HA 0.438 4.758 4.320 0.000 0.000 0.263 26 K C -0.498 176.262 176.600 0.268 0.000 0.975 26 K CA -0.520 55.844 56.287 0.127 0.000 0.895 26 K CB 1.319 33.831 32.500 0.020 0.000 1.060 26 K HN 0.411 nan 8.250 nan 0.000 0.448 27 F N -2.590 117.346 119.950 -0.023 0.000 2.741 27 F HA 0.513 5.046 4.527 0.010 0.000 0.311 27 F C -1.229 174.568 175.800 -0.004 0.000 1.149 27 F CA -1.012 56.976 58.000 -0.020 0.000 0.930 27 F CB 1.250 40.215 39.000 -0.059 0.000 1.312 27 F HN 0.236 nan 8.300 nan 0.000 0.450 28 S N 0.947 116.753 115.700 0.178 0.000 2.536 28 S HA 0.861 5.331 4.470 0.000 0.000 0.287 28 S C -1.386 173.367 174.600 0.255 0.000 1.101 28 S CA -0.733 57.539 58.200 0.120 0.000 0.950 28 S CB 2.127 65.372 63.200 0.075 0.000 1.056 28 S HN 0.651 nan 8.310 nan 0.000 0.481 29 V N 1.910 121.989 119.914 0.274 0.000 2.789 29 V HA 0.660 4.780 4.120 0.000 0.000 0.311 29 V C -0.461 175.784 176.094 0.252 0.000 1.073 29 V CA -0.601 61.904 62.300 0.341 0.000 0.921 29 V CB 2.383 34.516 31.823 0.516 0.000 1.009 29 V HN 0.847 nan 8.190 nan 0.000 0.426 30 S N 1.446 117.268 115.700 0.204 0.000 2.503 30 S HA 0.873 5.343 4.470 0.000 0.000 0.301 30 S C 0.042 174.683 174.600 0.068 0.000 1.087 30 S CA -0.431 57.843 58.200 0.125 0.000 1.042 30 S CB 1.893 65.136 63.200 0.073 0.000 1.043 30 S HN 1.161 nan 8.310 nan 0.000 0.489 31 G N 1.323 110.117 108.800 -0.011 0.000 2.563 31 G HA2 0.713 4.673 3.960 0.000 0.000 0.302 31 G HA3 0.713 4.673 3.960 0.000 0.000 0.302 31 G C -1.634 173.097 174.900 -0.283 0.000 1.301 31 G CA -0.708 44.204 45.100 -0.313 0.000 0.965 31 G HN 0.592 nan 8.290 nan 0.000 0.480 32 E N -0.539 119.434 120.200 -0.378 0.000 2.367 32 E HA 0.738 5.088 4.350 0.000 0.000 0.273 32 E C 0.051 176.469 176.600 -0.304 0.000 0.903 32 E CA -0.769 55.474 56.400 -0.263 0.000 0.764 32 E CB 2.715 32.312 29.700 -0.171 0.000 1.252 32 E HN 0.916 nan 8.360 nan 0.000 0.446 33 G N 1.187 109.851 108.800 -0.228 0.000 2.498 33 G HA2 0.335 4.295 3.960 0.000 0.000 0.181 33 G HA3 0.335 4.295 3.960 0.000 0.000 0.181 33 G C -1.639 173.147 174.900 -0.189 0.000 1.169 33 G CA -0.458 44.510 45.100 -0.219 0.000 0.992 33 G HN 0.621 nan 8.290 nan 0.000 0.490 34 E N -1.170 118.895 120.200 -0.225 0.000 2.390 34 E HA 0.582 4.932 4.350 0.000 0.000 0.280 34 E C -0.674 175.713 176.600 -0.356 0.000 0.992 34 E CA -0.771 55.491 56.400 -0.231 0.000 0.790 34 E CB 1.622 31.244 29.700 -0.131 0.000 1.248 34 E HN 1.228 nan 8.360 nan 0.000 0.447 35 G N 0.686 109.183 108.800 -0.504 0.000 2.482 35 G HA2 0.498 4.458 3.960 0.000 0.000 0.317 35 G HA3 0.498 4.458 3.960 0.000 0.000 0.317 35 G C -1.487 173.362 174.900 -0.086 0.000 1.241 35 G CA -0.483 44.184 45.100 -0.721 0.000 0.967 35 G HN 0.451 nan 8.290 nan 0.000 0.482 36 D N 1.071 121.532 120.400 0.101 0.000 2.363 36 D HA 0.442 5.082 4.640 0.000 0.000 0.258 36 D C 1.137 177.649 176.300 0.353 0.000 1.259 36 D CA -0.081 54.092 54.000 0.288 0.000 0.921 36 D CB 1.165 42.116 40.800 0.252 0.000 1.201 36 D HN 0.367 nan 8.370 nan 0.000 0.524 37 A N 1.955 125.041 122.820 0.442 0.000 2.019 37 A HA -0.127 4.193 4.320 0.000 0.000 0.219 37 A C 2.013 179.666 177.584 0.114 0.000 1.164 37 A CA 1.653 53.863 52.037 0.289 0.000 0.644 37 A CB -0.409 18.704 19.000 0.188 0.000 0.805 37 A HN 0.523 nan 8.150 nan 0.000 0.449 38 T N -0.955 113.627 114.554 0.047 0.000 2.699 38 T HA -0.210 4.140 4.350 0.000 0.000 0.268 38 T C 1.220 175.603 174.700 -0.529 0.000 1.036 38 T CA 2.107 64.029 62.100 -0.296 0.000 1.147 38 T CB -0.443 68.144 68.868 -0.469 0.000 0.862 38 T HN 0.688 nan 8.240 nan 0.000 0.446 39 Y N -0.002 120.374 120.300 0.127 0.000 2.458 39 Y HA 0.445 4.995 4.550 -0.001 0.000 0.256 39 Y C 1.756 177.761 175.900 0.175 0.000 1.159 39 Y CA -0.439 57.745 58.100 0.140 0.000 1.261 39 Y CB -0.096 38.461 38.460 0.160 0.000 1.119 39 Y HN 0.267 nan 8.280 nan 0.000 0.524 40 G N 1.360 110.290 108.800 0.216 0.000 2.221 40 G HA2 -0.346 3.614 3.960 0.000 0.000 0.265 40 G HA3 -0.346 3.614 3.960 0.000 0.000 0.265 40 G C 0.090 175.063 174.900 0.122 0.000 1.041 40 G CA 0.330 45.519 45.100 0.149 0.000 0.807 40 G HN 0.368 nan 8.290 nan 0.000 0.502 41 K N -0.343 120.113 120.400 0.093 0.000 2.274 41 K HA 0.708 5.028 4.320 0.000 0.000 0.262 41 K C -0.569 175.886 176.600 -0.241 0.000 0.961 41 K CA -0.958 55.205 56.287 -0.208 0.000 0.833 41 K CB 0.645 33.125 32.500 -0.033 0.000 1.102 41 K HN 0.054 nan 8.250 nan 0.000 0.436 42 L N 2.630 123.636 121.223 -0.361 0.000 2.365 42 L HA 0.462 4.802 4.340 0.000 0.000 0.273 42 L C -0.706 175.991 176.870 -0.289 0.000 1.000 42 L CA -0.375 54.283 54.840 -0.302 0.000 0.819 42 L CB 2.324 44.260 42.059 -0.205 0.000 1.284 42 L HN 0.590 nan 8.230 nan 0.000 0.418 43 T N 4.107 118.508 114.554 -0.255 0.000 2.906 43 T HA 0.765 5.115 4.350 0.000 0.000 0.302 43 T C -0.647 173.918 174.700 -0.225 0.000 1.002 43 T CA -0.349 61.624 62.100 -0.212 0.000 0.988 43 T CB 0.670 69.429 68.868 -0.182 0.000 0.972 43 T HN 0.240 nan 8.240 nan 0.000 0.447 44 L N 2.412 123.497 121.223 -0.230 0.000 2.409 44 L HA 0.664 5.004 4.340 0.000 0.000 0.262 44 L C -0.380 176.206 176.870 -0.475 0.000 0.992 44 L CA -0.910 53.691 54.840 -0.398 0.000 0.817 44 L CB 2.611 44.400 42.059 -0.449 0.000 1.350 44 L HN 0.350 nan 8.230 nan 0.000 0.411 45 K N 1.992 122.023 120.400 -0.614 0.000 2.345 45 K HA 0.629 4.949 4.320 0.000 0.000 0.255 45 K C -1.761 174.392 176.600 -0.745 0.000 0.934 45 K CA -0.466 55.513 56.287 -0.514 0.000 0.801 45 K CB 1.300 33.642 32.500 -0.263 0.000 1.137 45 K HN 0.314 nan 8.250 nan 0.000 0.424 46 F N 4.327 124.124 119.950 -0.255 0.000 2.450 46 F HA 0.515 5.040 4.527 -0.003 0.000 0.332 46 F C 0.118 175.834 175.800 -0.140 0.000 1.093 46 F CA -0.809 57.026 58.000 -0.275 0.000 1.003 46 F CB 1.344 40.060 39.000 -0.472 0.000 1.151 46 F HN 0.222 nan 8.300 nan 0.000 0.474 47 I N 2.417 123.110 120.570 0.205 0.000 2.466 47 I HA 0.225 4.395 4.170 0.000 0.000 0.289 47 I C -0.839 175.521 176.117 0.405 0.000 1.026 47 I CA -0.728 60.733 61.300 0.268 0.000 1.078 47 I CB 1.777 39.849 38.000 0.119 0.000 1.249 47 I HN 0.575 nan 8.210 nan 0.000 0.429 48 C N 5.398 125.015 119.300 0.529 0.000 2.540 48 C HA 0.173 4.633 4.460 0.000 0.000 0.377 48 C C 1.849 176.982 174.990 0.238 0.000 1.274 48 C CA 0.098 59.343 59.018 0.378 0.000 1.718 48 C CB -0.747 27.168 27.740 0.293 0.000 2.391 48 C HN 0.972 nan 8.230 nan 0.000 0.565 49 T N 0.692 115.364 114.554 0.196 0.000 3.081 49 T HA -0.038 4.312 4.350 0.000 0.000 0.250 49 T C 1.218 175.985 174.700 0.112 0.000 1.100 49 T CA 1.078 63.258 62.100 0.134 0.000 1.038 49 T CB -0.310 68.625 68.868 0.112 0.000 0.962 49 T HN 0.824 nan 8.240 nan 0.000 0.516 50 T N -2.181 112.450 114.554 0.129 0.000 3.086 50 T HA 0.609 4.959 4.350 0.000 0.000 0.250 50 T C 1.415 176.169 174.700 0.091 0.000 1.074 50 T CA 0.244 62.408 62.100 0.106 0.000 0.988 50 T CB 0.102 69.047 68.868 0.128 0.000 0.988 50 T HN 0.818 nan 8.240 nan 0.000 0.530 51 G N 1.637 110.494 108.800 0.095 0.000 2.713 51 G HA2 -0.097 3.863 3.960 0.000 0.000 0.215 51 G HA3 -0.097 3.863 3.960 0.000 0.000 0.215 51 G C -0.930 174.011 174.900 0.068 0.000 1.265 51 G CA -0.440 44.704 45.100 0.073 0.000 1.204 51 G HN 0.592 nan 8.290 nan 0.000 0.545 52 K N 0.668 121.084 120.400 0.027 0.000 2.201 52 K HA 0.615 4.935 4.320 0.000 0.000 0.278 52 K C -0.301 176.238 176.600 -0.102 0.000 1.027 52 K CA -0.713 55.561 56.287 -0.023 0.000 0.909 52 K CB 1.108 33.578 32.500 -0.051 0.000 1.062 52 K HN 0.493 nan 8.250 nan 0.000 0.465 53 L N 7.720 128.822 121.223 -0.202 0.000 2.410 53 L HA 0.205 4.545 4.340 0.000 0.000 0.273 53 L C -1.849 174.763 176.870 -0.429 0.000 1.144 53 L CA -1.249 53.291 54.840 -0.500 0.000 0.863 53 L CB 0.966 42.485 42.059 -0.901 0.000 1.140 53 L HN 0.636 nan 8.230 nan 0.000 0.463 54 P HA 0.050 nan 4.420 nan 0.000 0.257 54 P C -0.516 176.443 177.300 -0.568 0.000 1.281 54 P CA 0.288 63.164 63.100 -0.372 0.000 0.826 54 P CB 0.113 31.579 31.700 -0.390 0.000 1.237 55 V N -4.661 114.834 119.914 -0.699 0.000 3.074 55 V HA 0.739 4.859 4.120 0.000 0.000 0.314 55 V C -3.177 172.581 176.094 -0.561 0.000 1.117 55 V CA -3.373 58.487 62.300 -0.733 0.000 1.014 55 V CB 1.565 33.016 31.823 -0.619 0.000 1.057 55 V HN -0.335 nan 8.190 nan 0.000 0.438 56 P HA 0.228 nan 4.420 nan 0.000 0.271 56 P C -0.121 177.133 177.300 -0.075 0.000 1.216 56 P CA 0.165 63.180 63.100 -0.143 0.000 0.771 56 P CB 0.441 32.078 31.700 -0.106 0.000 0.864 57 W N 4.372 125.735 121.300 0.106 0.000 2.321 57 W HA -0.154 4.506 4.660 -0.001 0.000 0.306 57 W C -0.660 175.934 176.519 0.124 0.000 1.217 57 W CA 1.519 58.959 57.345 0.157 0.000 1.257 57 W CB -2.411 27.234 29.460 0.309 0.000 1.145 57 W HN 0.540 nan 8.180 nan 0.000 0.509 58 P HA -0.211 nan 4.420 nan 0.000 0.218 58 P C 1.640 179.107 177.300 0.279 0.000 1.148 58 P CA 2.924 66.220 63.100 0.327 0.000 0.822 58 P CB -0.556 31.297 31.700 0.256 0.000 0.784 59 T N -3.203 111.372 114.554 0.034 0.000 2.929 59 T HA -0.091 4.259 4.350 0.000 0.000 0.271 59 T C 1.514 176.408 174.700 0.323 0.000 1.085 59 T CA 1.028 63.204 62.100 0.127 0.000 1.125 59 T CB -1.098 67.764 68.868 -0.009 0.000 0.874 59 T HN 0.092 nan 8.240 nan 0.000 0.494 60 L N 0.475 121.778 121.223 0.133 0.000 2.607 60 L HA 0.242 4.582 4.340 0.000 0.000 0.228 60 L C 2.465 179.211 176.870 -0.206 0.000 1.123 60 L CA -0.174 54.554 54.840 -0.187 0.000 0.890 60 L CB -0.180 41.540 42.059 -0.566 0.000 1.103 60 L HN 0.113 nan 8.230 nan 0.000 0.468 61 V N 0.520 120.492 119.914 0.097 0.000 2.332 61 V HA -0.309 3.811 4.120 0.000 0.000 0.248 61 V C 2.780 178.888 176.094 0.024 0.000 1.055 61 V CA 2.692 65.011 62.300 0.032 0.000 1.038 61 V CB -0.936 30.752 31.823 -0.224 0.000 0.651 61 V HN 0.681 nan 8.190 nan 0.000 0.450 62 T N -3.320 111.309 114.554 0.125 0.000 2.915 62 T HA -0.189 4.161 4.350 0.000 0.000 0.269 62 T C 1.737 176.516 174.700 0.131 0.000 1.071 62 T CA 1.907 64.094 62.100 0.145 0.000 1.132 62 T CB -0.551 68.522 68.868 0.341 0.000 0.878 62 T HN 0.459 nan 8.240 nan 0.000 0.479 63 T N 1.234 115.809 114.554 0.034 0.000 2.809 63 T HA 0.234 4.584 4.350 0.000 0.000 0.260 63 T C 0.486 175.194 174.700 0.015 0.000 1.039 63 T CA 0.398 62.476 62.100 -0.036 0.000 1.141 63 T CB -0.338 68.403 68.868 -0.212 0.000 0.869 63 T HN 0.269 nan 8.240 nan 0.000 0.437 69 M N -0.666 118.923 119.600 -0.018 0.000 2.476 69 M HA -0.102 4.378 4.480 0.000 0.000 0.262 69 M C 2.308 178.336 176.300 -0.452 0.000 1.079 69 M CA 1.286 56.334 55.300 -0.421 0.000 1.104 69 M CB -0.276 31.582 32.600 -1.237 0.000 1.409 69 M HN 0.832 nan 8.290 nan 0.000 0.467 70 C N -0.631 118.552 119.300 -0.195 0.000 2.409 70 C HA -0.114 4.346 4.460 0.000 0.000 0.288 70 C C 1.944 176.467 174.990 -0.778 0.000 1.395 70 C CA 0.064 58.843 59.018 -0.398 0.000 1.792 70 C CB -2.015 25.477 27.740 -0.415 0.000 1.847 70 C HN 0.396 nan 8.230 nan 0.000 0.534 71 F N 2.031 121.881 119.950 -0.166 0.000 2.797 71 F HA 0.435 4.961 4.527 -0.001 0.000 0.302 71 F C 1.807 177.554 175.800 -0.089 0.000 1.130 71 F CA 0.140 58.079 58.000 -0.102 0.000 1.387 71 F CB -0.748 38.253 39.000 0.002 0.000 1.107 71 F HN 0.226 nan 8.300 nan 0.000 0.577 72 A N 1.224 124.038 122.820 -0.010 0.000 2.498 72 A HA 0.143 4.463 4.320 0.000 0.000 0.239 72 A C 0.762 178.371 177.584 0.043 0.000 1.068 72 A CA -0.399 51.614 52.037 -0.040 0.000 0.766 72 A CB 0.040 19.017 19.000 -0.039 0.000 1.003 72 A HN 0.384 nan 8.150 nan 0.000 0.497 73 R N 2.142 122.627 120.500 -0.026 0.000 2.242 73 R HA 0.269 4.609 4.340 0.000 0.000 0.334 73 R C -1.590 174.674 176.300 -0.061 0.000 1.071 73 R CA -0.048 56.051 56.100 -0.002 0.000 0.922 73 R CB 0.025 30.315 30.300 -0.016 0.000 1.023 73 R HN 0.660 nan 8.270 nan 0.000 0.458 74 Y N 6.311 126.561 120.300 -0.083 0.000 2.350 74 Y HA 0.273 4.823 4.550 -0.001 0.000 0.340 74 Y C -1.665 174.160 175.900 -0.124 0.000 1.006 74 Y CA -2.383 55.653 58.100 -0.108 0.000 1.166 74 Y CB 1.089 39.487 38.460 -0.104 0.000 1.168 74 Y HN 0.604 nan 8.280 nan 0.000 0.502 75 P HA -0.107 nan 4.420 nan 0.000 0.264 75 P C 0.547 177.807 177.300 -0.067 0.000 1.179 75 P CA 0.417 63.470 63.100 -0.078 0.000 0.763 75 P CB 0.799 32.380 31.700 -0.198 0.000 0.806 76 D N 1.893 122.299 120.400 0.010 0.000 2.149 76 D HA -0.278 4.362 4.640 0.000 0.000 0.194 76 D C 1.493 177.811 176.300 0.030 0.000 1.001 76 D CA 1.486 55.501 54.000 0.025 0.000 0.849 76 D CB -0.200 40.630 40.800 0.050 0.000 0.939 76 D HN 0.590 nan 8.370 nan 0.000 0.449 77 H N -0.884 118.198 119.070 0.021 0.000 2.559 77 H HA 0.037 4.593 4.556 0.000 0.000 0.273 77 H C 1.141 176.502 175.328 0.054 0.000 1.000 77 H CA 0.558 56.622 56.048 0.026 0.000 1.195 77 H CB -0.261 29.516 29.762 0.025 0.000 1.368 77 H HN 0.334 nan 8.280 nan 0.000 0.592 78 M N 0.345 119.779 119.600 -0.277 0.000 2.347 78 M HA 0.148 4.628 4.480 0.000 0.000 0.302 78 M C 1.340 177.620 176.300 -0.033 0.000 1.051 78 M CA -0.156 55.084 55.300 -0.100 0.000 0.988 78 M CB 0.734 33.218 32.600 -0.194 0.000 1.475 78 M HN -0.005 nan 8.290 nan 0.000 0.530 79 K N 0.790 121.137 120.400 -0.089 0.000 2.211 79 K HA -0.133 4.187 4.320 0.000 0.000 0.204 79 K C 1.342 177.790 176.600 -0.252 0.000 1.047 79 K CA 1.076 57.274 56.287 -0.147 0.000 0.935 79 K CB -0.035 32.406 32.500 -0.097 0.000 0.728 79 K HN 0.560 nan 8.250 nan 0.000 0.452 80 Q N -0.113 119.494 119.800 -0.322 0.000 2.500 80 Q HA -0.104 4.236 4.340 0.000 0.000 0.213 80 Q C 0.753 176.422 176.000 -0.551 0.000 0.974 80 Q CA 0.736 56.281 55.803 -0.429 0.000 0.918 80 Q CB 0.067 28.521 28.738 -0.473 0.000 0.980 80 Q HN 0.486 nan 8.270 nan 0.000 0.505 81 H N -0.549 118.407 119.070 -0.191 0.000 2.594 81 H HA 0.110 4.666 4.556 -0.000 0.000 0.279 81 H C -0.182 174.944 175.328 -0.337 0.000 1.042 81 H CA -0.040 55.882 56.048 -0.212 0.000 1.177 81 H CB 0.537 30.133 29.762 -0.276 0.000 1.524 81 H HN 0.093 nan 8.280 nan 0.000 0.537 82 D N 0.944 121.028 120.400 -0.528 0.000 2.522 82 D HA -0.051 4.589 4.640 0.000 0.000 0.218 82 D C 1.066 177.141 176.300 -0.375 0.000 1.149 82 D CA -0.512 52.983 54.000 -0.843 0.000 0.981 82 D CB -0.422 39.714 40.800 -1.107 0.000 1.041 82 D HN 0.083 nan 8.370 nan 0.000 0.518 83 F N 3.005 122.673 119.950 -0.471 0.000 2.126 83 F HA -0.192 4.334 4.527 -0.001 0.000 0.299 83 F C 1.144 176.673 175.800 -0.452 0.000 1.096 83 F CA 1.479 59.182 58.000 -0.494 0.000 1.255 83 F CB -0.150 38.459 39.000 -0.651 0.000 0.997 83 F HN 0.199 nan 8.300 nan 0.000 0.479 84 F N 1.063 120.955 119.950 -0.097 0.000 2.102 84 F HA -0.110 4.416 4.527 -0.001 0.000 0.298 84 F C 2.341 178.069 175.800 -0.120 0.000 1.105 84 F CA 1.626 59.550 58.000 -0.126 0.000 1.239 84 F CB -1.043 37.955 39.000 -0.005 0.000 0.991 84 F HN -0.145 nan 8.300 nan 0.000 0.474 85 K N 0.220 120.582 120.400 -0.062 0.000 2.148 85 K HA -0.120 4.200 4.320 0.000 0.000 0.204 85 K C 2.276 178.868 176.600 -0.012 0.000 1.050 85 K CA 1.496 57.742 56.287 -0.069 0.000 0.942 85 K CB -0.462 31.938 32.500 -0.168 0.000 0.724 85 K HN 0.331 nan 8.250 nan 0.000 0.446 86 S N 1.081 116.678 115.700 -0.173 0.000 2.402 86 S HA -0.082 4.388 4.470 0.000 0.000 0.229 86 S C 2.175 176.664 174.600 -0.185 0.000 1.021 86 S CA 0.909 59.000 58.200 -0.182 0.000 0.974 86 S CB -0.167 62.890 63.200 -0.237 0.000 0.800 86 S HN 0.271 nan 8.310 nan 0.000 0.484 87 A N 1.111 123.760 122.820 -0.285 0.000 2.209 87 A HA 0.321 4.641 4.320 0.000 0.000 0.212 87 A C 1.051 178.651 177.584 0.027 0.000 1.158 87 A CA 0.449 52.379 52.037 -0.178 0.000 0.742 87 A CB -0.424 18.417 19.000 -0.264 0.000 0.790 87 A HN 0.503 nan 8.150 nan 0.000 0.472 88 M N -0.368 119.298 119.600 0.109 0.000 2.359 88 M HA 0.250 4.730 4.480 0.000 0.000 0.322 88 M C -1.714 174.650 176.300 0.107 0.000 1.166 88 M CA -2.513 52.915 55.300 0.213 0.000 1.067 88 M CB 0.430 33.307 32.600 0.462 0.000 1.523 88 M HN -0.056 nan 8.290 nan 0.000 0.467 89 P HA 0.007 nan 4.420 nan 0.000 0.245 89 P C 0.329 177.737 177.300 0.180 0.000 1.206 89 P CA 0.873 64.093 63.100 0.200 0.000 0.781 89 P CB 0.305 32.011 31.700 0.010 0.000 0.994 90 E N 0.595 120.853 120.200 0.095 0.000 2.153 90 E HA 0.128 4.478 4.350 0.000 0.000 0.194 90 E C 1.459 178.097 176.600 0.063 0.000 0.988 90 E CA 1.306 57.748 56.400 0.070 0.000 0.811 90 E CB -0.805 28.924 29.700 0.049 0.000 0.746 90 E HN 0.359 nan 8.360 nan 0.000 0.466 91 G N -0.660 108.180 108.800 0.067 0.000 2.526 91 G HA2 -0.014 3.946 3.960 0.000 0.000 0.250 91 G HA3 -0.014 3.946 3.960 0.000 0.000 0.250 91 G C -1.203 173.744 174.900 0.078 0.000 1.289 91 G CA -0.559 44.537 45.100 -0.008 0.000 0.947 91 G HN 0.299 nan 8.290 nan 0.000 0.517 92 Y N -3.076 117.296 120.300 0.121 0.000 2.588 92 Y HA 0.753 5.304 4.550 0.001 0.000 0.343 92 Y C -0.209 175.799 175.900 0.180 0.000 1.065 92 Y CA -1.635 56.568 58.100 0.172 0.000 1.038 92 Y CB 1.108 39.734 38.460 0.277 0.000 1.297 92 Y HN 0.747 nan 8.280 nan 0.000 0.467 93 V N 2.947 123.116 119.914 0.425 0.000 2.461 93 V HA 0.296 4.416 4.120 0.000 0.000 0.275 93 V C -0.388 175.950 176.094 0.406 0.000 1.047 93 V CA -0.292 62.199 62.300 0.318 0.000 0.955 93 V CB 1.072 33.016 31.823 0.202 0.000 0.988 93 V HN 0.832 nan 8.190 nan 0.000 0.471 94 Q N 4.230 124.250 119.800 0.367 0.000 2.341 94 Q HA 0.470 4.810 4.340 0.000 0.000 0.268 94 Q C -0.783 175.341 176.000 0.207 0.000 1.013 94 Q CA -0.454 55.543 55.803 0.324 0.000 0.798 94 Q CB 1.439 30.418 28.738 0.402 0.000 1.253 94 Q HN 0.792 nan 8.270 nan 0.000 0.457 95 E N 3.135 123.432 120.200 0.161 0.000 2.195 95 E HA 0.564 4.914 4.350 0.000 0.000 0.271 95 E C -0.921 175.740 176.600 0.103 0.000 0.923 95 E CA -0.800 55.666 56.400 0.111 0.000 0.790 95 E CB 1.909 31.661 29.700 0.088 0.000 1.155 95 E HN 0.433 nan 8.360 nan 0.000 0.402 96 R N 0.812 121.353 120.500 0.068 0.000 2.774 96 R HA 0.527 4.867 4.340 0.000 0.000 0.272 96 R C -1.133 175.143 176.300 -0.040 0.000 1.000 96 R CA -0.810 55.314 56.100 0.039 0.000 0.906 96 R CB 2.493 32.817 30.300 0.039 0.000 1.227 96 R HN 0.422 nan 8.270 nan 0.000 0.468 97 T N 2.103 116.596 114.554 -0.103 0.000 2.848 97 T HA 0.538 4.888 4.350 0.000 0.000 0.285 97 T C -0.245 174.196 174.700 -0.431 0.000 0.995 97 T CA -0.525 61.381 62.100 -0.323 0.000 0.970 97 T CB 1.190 69.766 68.868 -0.487 0.000 0.976 97 T HN 0.316 nan 8.240 nan 0.000 0.441 98 I N 3.318 123.563 120.570 -0.541 0.000 2.382 98 I HA 0.404 4.574 4.170 0.000 0.000 0.285 98 I C -1.015 174.664 176.117 -0.731 0.000 1.007 98 I CA -0.733 60.148 61.300 -0.699 0.000 1.142 98 I CB 0.979 38.500 38.000 -0.797 0.000 1.289 98 I HN 0.528 nan 8.210 nan 0.000 0.453 99 F N 6.032 125.717 119.950 -0.442 0.000 2.371 99 F HA 0.401 4.930 4.527 0.003 0.000 0.363 99 F C -0.080 175.461 175.800 -0.432 0.000 1.122 99 F CA -0.453 57.361 58.000 -0.310 0.000 1.129 99 F CB 0.454 39.366 39.000 -0.146 0.000 1.173 99 F HN 0.238 nan 8.300 nan 0.000 0.489 100 F N 2.953 122.872 119.950 -0.052 0.000 2.413 100 F HA 0.247 4.774 4.527 -0.001 0.000 0.359 100 F C 0.708 176.494 175.800 -0.024 0.000 1.122 100 F CA -0.935 57.041 58.000 -0.040 0.000 1.160 100 F CB 0.632 39.603 39.000 -0.049 0.000 1.146 100 F HN 0.281 nan 8.300 nan 0.000 0.514 101 K N 4.034 124.500 120.400 0.111 0.000 2.511 101 K HA -0.119 4.201 4.320 0.000 0.000 0.277 101 K C 0.346 176.985 176.600 0.065 0.000 1.025 101 K CA 0.664 56.990 56.287 0.064 0.000 1.112 101 K CB -0.116 32.408 32.500 0.041 0.000 0.859 101 K HN 0.671 nan 8.250 nan 0.000 0.485 102 D N 1.783 122.199 120.400 0.027 0.000 2.911 102 D HA -0.225 4.415 4.640 0.000 0.000 0.227 102 D C -0.389 175.914 176.300 0.006 0.000 1.164 102 D CA 1.477 55.484 54.000 0.012 0.000 0.782 102 D CB -0.550 40.260 40.800 0.016 0.000 1.094 102 D HN 0.723 nan 8.370 nan 0.000 0.425 103 D N -2.068 118.326 120.400 -0.011 0.000 2.921 103 D HA 0.531 5.171 4.640 0.000 0.000 0.329 103 D C 0.595 176.716 176.300 -0.298 0.000 1.293 103 D CA 0.244 54.189 54.000 -0.092 0.000 0.964 103 D CB 0.663 41.472 40.800 0.014 0.000 1.435 103 D HN -0.008 nan 8.370 nan 0.000 0.548 104 G N -0.746 107.526 108.800 -0.880 0.000 2.553 104 G HA2 0.477 4.437 3.960 0.000 0.000 0.278 104 G HA3 0.477 4.437 3.960 0.000 0.000 0.278 104 G C -0.377 173.939 174.900 -0.972 0.000 1.349 104 G CA -0.204 44.054 45.100 -1.404 0.000 1.037 104 G HN 0.671 nan 8.290 nan 0.000 0.508 105 N N -3.025 115.308 118.700 -0.611 0.000 2.357 105 N HA 0.489 5.229 4.740 0.000 0.000 0.284 105 N C -1.844 173.841 175.510 0.291 0.000 1.236 105 N CA -0.864 52.103 53.050 -0.138 0.000 0.774 105 N CB 1.562 39.881 38.487 -0.279 0.000 1.534 105 N HN 0.322 nan 8.380 nan 0.000 0.478 106 Y N -0.056 120.352 120.300 0.180 0.000 2.360 106 Y HA 0.504 5.058 4.550 0.005 0.000 0.337 106 Y C -0.102 175.749 175.900 -0.082 0.000 1.039 106 Y CA -1.050 57.124 58.100 0.124 0.000 1.109 106 Y CB 1.587 40.149 38.460 0.170 0.000 1.201 106 Y HN 0.412 nan 8.280 nan 0.000 0.458 107 K N 2.081 122.541 120.400 0.101 0.000 2.376 107 K HA 0.544 4.864 4.320 0.000 0.000 0.257 107 K C -0.650 175.954 176.600 0.007 0.000 0.939 107 K CA -0.670 55.615 56.287 -0.004 0.000 0.809 107 K CB 1.886 34.371 32.500 -0.025 0.000 1.121 107 K HN 0.753 nan 8.250 nan 0.000 0.425 108 T N -0.069 114.489 114.554 0.006 0.000 2.887 108 T HA 0.508 4.858 4.350 0.000 0.000 0.288 108 T C -0.562 174.156 174.700 0.030 0.000 1.021 108 T CA -1.009 61.094 62.100 0.005 0.000 1.000 108 T CB 1.995 70.870 68.868 0.012 0.000 1.034 108 T HN 0.531 nan 8.240 nan 0.000 0.467 109 R N 1.206 121.725 120.500 0.031 0.000 2.532 109 R HA 0.715 5.055 4.340 0.000 0.000 0.297 109 R C -1.534 174.806 176.300 0.066 0.000 0.984 109 R CA -0.673 55.461 56.100 0.056 0.000 0.884 109 R CB 1.631 31.957 30.300 0.044 0.000 1.182 109 R HN 0.993 nan 8.270 nan 0.000 0.442 110 A N 3.676 126.558 122.820 0.102 0.000 2.435 110 A HA 0.498 4.818 4.320 0.000 0.000 0.304 110 A C -1.222 176.430 177.584 0.114 0.000 1.064 110 A CA -0.734 51.369 52.037 0.109 0.000 0.727 110 A CB 1.720 20.806 19.000 0.142 0.000 1.284 110 A HN 0.779 nan 8.150 nan 0.000 0.415 111 E N 0.712 120.957 120.200 0.074 0.000 2.158 111 E HA 0.526 4.876 4.350 0.000 0.000 0.271 111 E C -1.327 175.254 176.600 -0.031 0.000 0.911 111 E CA -0.657 55.766 56.400 0.038 0.000 0.767 111 E CB 2.208 31.928 29.700 0.034 0.000 1.120 111 E HN 0.374 nan 8.360 nan 0.000 0.405 112 V N 4.271 124.079 119.914 -0.178 0.000 2.409 112 V HA 0.473 4.593 4.120 0.000 0.000 0.291 112 V C -0.220 175.672 176.094 -0.336 0.000 1.020 112 V CA -0.610 61.512 62.300 -0.297 0.000 0.848 112 V CB 1.011 32.508 31.823 -0.544 0.000 0.990 112 V HN 0.697 nan 8.190 nan 0.000 0.430 113 K N 3.324 123.595 120.400 -0.216 0.000 2.615 113 K HA 0.599 4.919 4.320 0.000 0.000 0.291 113 K C -1.660 174.838 176.600 -0.171 0.000 1.017 113 K CA -0.915 55.292 56.287 -0.134 0.000 0.882 113 K CB 1.440 33.920 32.500 -0.034 0.000 1.522 113 K HN 0.214 nan 8.250 nan 0.000 0.412 114 F N 1.419 121.358 119.950 -0.019 0.000 2.399 114 F HA 0.248 4.775 4.527 0.001 0.000 0.342 114 F C 0.393 176.186 175.800 -0.012 0.000 1.106 114 F CA 0.041 58.029 58.000 -0.020 0.000 1.196 114 F CB 1.132 40.099 39.000 -0.055 0.000 1.163 114 F HN 0.311 nan 8.300 nan 0.000 0.547 115 E N 2.734 123.035 120.200 0.168 0.000 2.255 115 E HA 0.370 4.720 4.350 0.000 0.000 0.245 115 E C 0.657 177.333 176.600 0.127 0.000 0.909 115 E CA -0.021 56.446 56.400 0.112 0.000 0.747 115 E CB 1.155 30.890 29.700 0.058 0.000 1.215 115 E HN 0.834 nan 8.360 nan 0.000 0.424 116 G N 4.567 113.432 108.800 0.109 0.000 2.556 116 G HA2 -0.346 3.614 3.960 0.000 0.000 0.283 116 G HA3 -0.346 3.614 3.960 0.000 0.000 0.283 116 G C 0.482 175.449 174.900 0.111 0.000 1.177 116 G CA 0.342 45.483 45.100 0.068 0.000 0.978 116 G HN 0.513 nan 8.290 nan 0.000 0.554 117 D N 1.226 121.683 120.400 0.096 0.000 2.349 117 D HA 0.199 4.839 4.640 0.000 0.000 0.215 117 D C 1.140 177.597 176.300 0.263 0.000 1.016 117 D CA 1.152 55.224 54.000 0.120 0.000 0.870 117 D CB 0.012 40.841 40.800 0.048 0.000 0.917 117 D HN 0.341 nan 8.370 nan 0.000 0.524 118 T N 1.898 116.585 114.554 0.221 0.000 2.806 118 T HA 0.185 4.535 4.350 0.000 0.000 0.290 118 T C 0.097 174.818 174.700 0.036 0.000 0.966 118 T CA -0.587 61.595 62.100 0.135 0.000 1.060 118 T CB 1.701 70.606 68.868 0.061 0.000 0.927 118 T HN -0.082 nan 8.240 nan 0.000 0.485 119 L N 5.785 126.933 121.223 -0.124 0.000 2.278 119 L HA 0.461 4.801 4.340 0.000 0.000 0.287 119 L C -0.796 175.997 176.870 -0.129 0.000 1.072 119 L CA -0.152 54.443 54.840 -0.409 0.000 0.819 119 L CB 0.425 42.325 42.059 -0.265 0.000 1.176 119 L HN 0.381 nan 8.230 nan 0.000 0.435 120 V N 5.480 125.310 119.914 -0.140 0.000 2.459 120 V HA 0.390 4.510 4.120 0.000 0.000 0.295 120 V C -0.044 176.037 176.094 -0.021 0.000 1.029 120 V CA -0.834 61.442 62.300 -0.040 0.000 0.874 120 V CB 1.850 33.661 31.823 -0.020 0.000 0.985 120 V HN 0.780 nan 8.190 nan 0.000 0.438 121 N N 4.134 122.860 118.700 0.044 0.000 2.569 121 N HA 0.386 5.126 4.740 0.000 0.000 0.254 121 N C -0.685 174.888 175.510 0.106 0.000 1.004 121 N CA -0.471 52.629 53.050 0.085 0.000 0.904 121 N CB 0.954 39.538 38.487 0.161 0.000 1.165 121 N HN 0.594 nan 8.380 nan 0.000 0.513 122 R N 3.371 123.918 120.500 0.079 0.000 2.295 122 R HA 0.576 4.916 4.340 0.000 0.000 0.324 122 R C -0.487 175.861 176.300 0.079 0.000 0.968 122 R CA -0.544 55.602 56.100 0.077 0.000 0.837 122 R CB 1.231 31.561 30.300 0.049 0.000 1.133 122 R HN 0.503 nan 8.270 nan 0.000 0.450 123 I N 1.676 122.296 120.570 0.084 0.000 2.647 123 I HA 0.321 4.491 4.170 0.000 0.000 0.295 123 I C -0.470 175.656 176.117 0.015 0.000 1.078 123 I CA -0.790 60.549 61.300 0.065 0.000 1.048 123 I CB 2.530 40.585 38.000 0.091 0.000 1.239 123 I HN 0.423 nan 8.210 nan 0.000 0.421 124 E N 5.722 125.915 120.200 -0.012 0.000 2.210 124 E HA 0.675 5.025 4.350 0.000 0.000 0.266 124 E C -1.330 175.220 176.600 -0.084 0.000 0.883 124 E CA -0.775 55.590 56.400 -0.058 0.000 0.761 124 E CB 3.230 32.906 29.700 -0.039 0.000 1.156 124 E HN 0.387 nan 8.360 nan 0.000 0.412 125 L N 2.391 123.521 121.223 -0.156 0.000 2.385 125 L HA 0.572 4.912 4.340 0.000 0.000 0.273 125 L C -1.442 175.326 176.870 -0.170 0.000 0.990 125 L CA -0.728 54.004 54.840 -0.180 0.000 0.821 125 L CB 1.349 43.228 42.059 -0.299 0.000 1.279 125 L HN 0.341 nan 8.230 nan 0.000 0.412 126 K N 2.746 123.098 120.400 -0.081 0.000 2.376 126 K HA 0.723 5.043 4.320 0.000 0.000 0.257 126 K C -0.583 176.074 176.600 0.095 0.000 0.939 126 K CA -0.347 55.927 56.287 -0.022 0.000 0.809 126 K CB 2.037 34.535 32.500 -0.003 0.000 1.121 126 K HN 0.702 nan 8.250 nan 0.000 0.425 127 G N 3.854 112.759 108.800 0.175 0.000 2.416 127 G HA2 0.702 4.662 3.960 0.000 0.000 0.329 127 G HA3 0.702 4.662 3.960 0.000 0.000 0.329 127 G C -0.803 174.349 174.900 0.419 0.000 1.173 127 G CA -0.703 44.694 45.100 0.494 0.000 0.929 127 G HN 0.686 nan 8.290 nan 0.000 0.475 128 I N -1.706 119.100 120.570 0.394 0.000 2.994 128 I HA 0.612 4.782 4.170 0.000 0.000 0.306 128 I C -0.449 175.699 176.117 0.051 0.000 1.195 128 I CA -0.990 60.441 61.300 0.218 0.000 1.001 128 I CB 2.643 40.702 38.000 0.098 0.000 1.244 128 I HN 0.499 nan 8.210 nan 0.000 0.437 129 D N 1.676 122.107 120.400 0.051 0.000 2.945 129 D HA -0.187 4.453 4.640 0.000 0.000 0.225 129 D C -0.563 175.642 176.300 -0.158 0.000 1.158 129 D CA 1.067 55.036 54.000 -0.052 0.000 0.805 129 D CB -0.838 39.898 40.800 -0.107 0.000 1.098 129 D HN 0.405 nan 8.370 nan 0.000 0.426 130 F N 0.861 120.827 119.950 0.026 0.000 2.418 130 F HA 0.179 4.706 4.527 0.000 0.000 0.341 130 F C 1.643 177.438 175.800 -0.008 0.000 1.120 130 F CA 0.043 58.037 58.000 -0.009 0.000 1.232 130 F CB 0.609 39.587 39.000 -0.036 0.000 1.175 130 F HN -0.383 nan 8.300 nan 0.000 0.569 131 K N 2.668 123.162 120.400 0.158 0.000 2.349 131 K HA 0.018 4.338 4.320 0.000 0.000 0.288 131 K C 0.865 177.516 176.600 0.085 0.000 1.058 131 K CA -0.316 56.025 56.287 0.090 0.000 0.953 131 K CB 0.777 33.308 32.500 0.050 0.000 0.997 131 K HN 0.510 nan 8.250 nan 0.000 0.477 132 E N 2.017 122.261 120.200 0.074 0.000 2.172 132 E HA -0.251 4.099 4.350 0.000 0.000 0.213 132 E C 0.684 177.290 176.600 0.009 0.000 1.051 132 E CA 1.900 58.330 56.400 0.050 0.000 0.860 132 E CB -0.067 29.664 29.700 0.051 0.000 0.755 132 E HN 0.717 nan 8.360 nan 0.000 0.462 133 D N -1.434 118.974 120.400 0.013 0.000 2.538 133 D HA 0.207 4.847 4.640 0.000 0.000 0.231 133 D C 0.859 177.159 176.300 -0.001 0.000 1.229 133 D CA 0.156 54.158 54.000 0.003 0.000 0.828 133 D CB -0.365 40.441 40.800 0.011 0.000 1.035 133 D HN 0.070 nan 8.370 nan 0.000 0.495 134 G N 0.263 109.062 108.800 -0.001 0.000 2.508 134 G HA2 0.041 4.001 3.960 0.000 0.000 0.278 134 G HA3 0.041 4.001 3.960 0.000 0.000 0.278 134 G C 0.896 175.777 174.900 -0.032 0.000 1.389 134 G CA -0.555 44.546 45.100 0.001 0.000 1.050 134 G HN -0.005 nan 8.290 nan 0.000 0.522 135 N N -0.908 117.775 118.700 -0.028 0.000 2.396 135 N HA -0.052 4.688 4.740 0.000 0.000 0.180 135 N C 1.950 177.365 175.510 -0.158 0.000 1.028 135 N CA 0.633 53.648 53.050 -0.058 0.000 0.893 135 N CB 0.079 38.556 38.487 -0.016 0.000 0.967 135 N HN 0.359 nan 8.380 nan 0.000 0.440 136 I N 0.393 120.829 120.570 -0.223 0.000 2.594 136 I HA -0.035 4.135 4.170 0.000 0.000 0.237 136 I C 2.099 177.895 176.117 -0.535 0.000 1.071 136 I CA 0.380 61.417 61.300 -0.437 0.000 1.427 136 I CB -0.290 37.344 38.000 -0.609 0.000 1.218 136 I HN -0.090 nan 8.210 nan 0.000 0.444 137 L N 0.457 121.432 121.223 -0.414 0.000 2.191 137 L HA -0.092 4.248 4.340 0.000 0.000 0.212 137 L C 2.189 178.883 176.870 -0.294 0.000 1.103 137 L CA 1.298 55.894 54.840 -0.408 0.000 0.769 137 L CB -0.897 41.010 42.059 -0.253 0.000 0.908 137 L HN 0.420 nan 8.230 nan 0.000 0.438 138 G N -2.897 105.795 108.800 -0.180 0.000 2.985 138 G HA2 -0.072 3.888 3.960 0.000 0.000 0.209 138 G HA3 -0.072 3.888 3.960 0.000 0.000 0.209 138 G C 0.301 175.209 174.900 0.013 0.000 1.165 138 G CA -0.270 44.799 45.100 -0.051 0.000 0.776 138 G HN 0.541 nan 8.290 nan 0.000 0.541 139 H N -0.284 118.716 119.070 -0.118 0.000 2.672 139 H HA -0.113 4.442 4.556 -0.001 0.000 0.325 139 H C 0.599 175.896 175.328 -0.052 0.000 1.158 139 H CA 1.233 57.220 56.048 -0.102 0.000 1.134 139 H CB -1.036 28.667 29.762 -0.099 0.000 1.553 139 H HN 0.483 nan 8.280 nan 0.000 0.419 140 K N 0.761 121.169 120.400 0.014 0.000 2.399 140 K HA 0.269 4.589 4.320 0.000 0.000 0.204 140 K C 0.653 177.278 176.600 0.041 0.000 1.023 140 K CA -0.015 56.290 56.287 0.031 0.000 1.127 140 K CB 0.999 33.508 32.500 0.016 0.000 0.856 140 K HN 0.174 nan 8.250 nan 0.000 0.514 141 L N 1.927 123.174 121.223 0.039 0.000 2.289 141 L HA 0.258 4.598 4.340 0.000 0.000 0.285 141 L C 0.329 177.269 176.870 0.117 0.000 1.049 141 L CA -0.660 54.217 54.840 0.061 0.000 0.804 141 L CB 0.995 43.056 42.059 0.004 0.000 1.195 141 L HN 0.066 nan 8.230 nan 0.000 0.428 142 E N 1.095 121.372 120.200 0.128 0.000 2.404 142 E HA -0.054 4.296 4.350 0.000 0.000 0.261 142 E C -0.972 175.769 176.600 0.235 0.000 1.074 142 E CA -0.121 56.377 56.400 0.163 0.000 0.917 142 E CB 0.694 30.473 29.700 0.132 0.000 0.965 142 E HN 0.360 nan 8.360 nan 0.000 0.433 143 Y N 4.312 124.680 120.300 0.114 0.000 2.636 143 Y HA 0.081 4.630 4.550 -0.001 0.000 0.334 143 Y C -0.754 175.235 175.900 0.149 0.000 1.286 143 Y CA -0.236 57.947 58.100 0.138 0.000 1.688 143 Y CB -0.826 37.697 38.460 0.105 0.000 1.662 143 Y HN 0.482 nan 8.280 nan 0.000 0.465 144 N N 0.906 119.638 118.700 0.052 0.000 3.277 144 N HA 0.402 5.142 4.740 0.000 0.000 0.278 144 N C -2.324 173.298 175.510 0.186 0.000 1.544 144 N CA -1.046 52.045 53.050 0.069 0.000 0.869 144 N CB 1.346 39.891 38.487 0.097 0.000 1.584 144 N HN 0.120 nan 8.380 nan 0.000 0.564 145 Y N -0.816 119.515 120.300 0.050 0.000 2.480 145 Y HA 0.442 4.992 4.550 -0.000 0.000 0.329 145 Y C -1.545 174.408 175.900 0.089 0.000 1.127 145 Y CA -0.746 57.418 58.100 0.107 0.000 1.037 145 Y CB 1.720 40.237 38.460 0.094 0.000 1.320 145 Y HN 0.579 nan 8.280 nan 0.000 0.446 146 N N 1.956 120.621 118.700 -0.058 0.000 2.508 146 N HA 0.360 5.100 4.740 0.000 0.000 0.285 146 N C -0.862 174.591 175.510 -0.096 0.000 1.144 146 N CA -0.418 52.561 53.050 -0.119 0.000 0.978 146 N CB 1.754 40.054 38.487 -0.312 0.000 1.180 146 N HN 0.494 nan 8.380 nan 0.000 0.484 147 S N 0.412 116.024 115.700 -0.147 0.000 2.580 147 S HA 0.266 4.736 4.470 0.000 0.000 0.274 147 S C -0.579 173.846 174.600 -0.293 0.000 1.329 147 S CA -0.094 58.066 58.200 -0.067 0.000 1.036 147 S CB 0.135 63.333 63.200 -0.004 0.000 0.919 147 S HN 0.482 nan 8.310 nan 0.000 0.515 148 H N 0.356 119.461 119.070 0.059 0.000 3.038 148 H HA 0.315 4.871 4.556 0.001 0.000 0.362 148 H C -0.761 174.544 175.328 -0.038 0.000 1.167 148 H CA -0.620 55.426 56.048 -0.003 0.000 1.197 148 H CB 1.185 30.930 29.762 -0.028 0.000 1.840 148 H HN 0.584 nan 8.280 nan 0.000 0.540 149 N N 1.031 119.727 118.700 -0.006 0.000 2.509 149 N HA 0.442 5.182 4.740 0.000 0.000 0.287 149 N C -1.119 174.133 175.510 -0.430 0.000 1.121 149 N CA -0.607 52.302 53.050 -0.234 0.000 0.977 149 N CB 1.892 40.049 38.487 -0.551 0.000 1.167 149 N HN 0.033 nan 8.380 nan 0.000 0.476 150 V N 2.993 122.592 119.914 -0.524 0.000 2.378 150 V HA 0.256 4.376 4.120 0.000 0.000 0.288 150 V C -1.107 174.703 176.094 -0.474 0.000 1.016 150 V CA -0.607 61.372 62.300 -0.536 0.000 0.840 150 V CB 0.329 31.818 31.823 -0.557 0.000 0.994 150 V HN 0.556 nan 8.190 nan 0.000 0.431 151 Y N 5.175 125.511 120.300 0.059 0.000 2.326 151 Y HA 0.598 5.148 4.550 -0.000 0.000 0.337 151 Y C 0.330 176.238 175.900 0.014 0.000 1.023 151 Y CA -0.525 57.605 58.100 0.050 0.000 1.143 151 Y CB 1.129 39.615 38.460 0.043 0.000 1.183 151 Y HN 0.436 nan 8.280 nan 0.000 0.485 152 I N 5.717 126.292 120.570 0.009 0.000 2.404 152 I HA 0.500 4.670 4.170 0.000 0.000 0.293 152 I C -0.240 175.871 176.117 -0.009 0.000 0.992 152 I CA -0.753 60.514 61.300 -0.054 0.000 1.149 152 I CB 1.271 39.125 38.000 -0.243 0.000 1.315 152 I HN 0.608 nan 8.210 nan 0.000 0.446 153 M N 4.314 123.924 119.600 0.018 0.000 2.631 153 M HA 0.840 5.320 4.480 0.000 0.000 0.288 153 M C -0.926 175.364 176.300 -0.017 0.000 1.260 153 M CA -0.834 54.482 55.300 0.026 0.000 0.842 153 M CB 2.064 34.688 32.600 0.039 0.000 1.743 153 M HN 0.472 nan 8.290 nan 0.000 0.461 154 A N 0.979 123.796 122.820 -0.004 0.000 2.445 154 A HA 0.352 4.672 4.320 0.000 0.000 0.242 154 A C -0.642 176.919 177.584 -0.038 0.000 1.075 154 A CA 0.039 52.054 52.037 -0.037 0.000 0.777 154 A CB 0.052 19.055 19.000 0.005 0.000 1.013 154 A HN 0.825 nan 8.150 nan 0.000 0.493 155 D N 1.232 121.593 120.400 -0.065 0.000 2.404 155 D HA 0.321 4.961 4.640 0.000 0.000 0.267 155 D C 0.657 176.941 176.300 -0.026 0.000 1.194 155 D CA -0.459 53.519 54.000 -0.037 0.000 0.910 155 D CB 0.708 41.479 40.800 -0.048 0.000 1.090 155 D HN 0.375 nan 8.370 nan 0.000 0.511 156 K N 0.874 121.270 120.400 -0.006 0.000 2.074 156 K HA -0.196 4.124 4.320 0.000 0.000 0.209 156 K C 2.076 178.684 176.600 0.012 0.000 1.048 156 K CA 1.600 57.891 56.287 0.007 0.000 0.926 156 K CB 0.061 32.570 32.500 0.014 0.000 0.713 156 K HN 0.517 nan 8.250 nan 0.000 0.444 157 Q N 0.323 120.130 119.800 0.011 0.000 2.369 157 Q HA -0.110 4.230 4.340 0.000 0.000 0.206 157 Q C 0.674 176.685 176.000 0.018 0.000 0.963 157 Q CA 1.241 57.053 55.803 0.015 0.000 0.894 157 Q CB -0.005 28.741 28.738 0.013 0.000 0.965 157 Q HN 0.237 nan 8.270 nan 0.000 0.475 158 K N 0.562 120.971 120.400 0.014 0.000 2.358 158 K HA 0.078 4.398 4.320 0.000 0.000 0.200 158 K C -0.088 176.532 176.600 0.034 0.000 1.030 158 K CA 0.159 56.459 56.287 0.022 0.000 1.097 158 K CB 0.244 32.753 32.500 0.015 0.000 0.862 158 K HN 0.098 nan 8.250 nan 0.000 0.534 159 N N 0.743 119.463 118.700 0.033 0.000 2.725 159 N HA -0.175 4.565 4.740 0.000 0.000 0.249 159 N C -0.457 175.107 175.510 0.090 0.000 1.103 159 N CA 1.098 54.186 53.050 0.064 0.000 0.707 159 N CB -0.984 37.551 38.487 0.081 0.000 1.043 159 N HN 0.474 nan 8.380 nan 0.000 0.553 160 G N -1.080 107.697 108.800 -0.039 0.000 2.976 160 G HA2 0.715 4.675 3.960 0.000 0.000 0.276 160 G HA3 0.715 4.675 3.960 0.000 0.000 0.276 160 G C -0.607 174.008 174.900 -0.475 0.000 1.207 160 G CA -0.296 44.625 45.100 -0.298 0.000 0.803 160 G HN 0.670 nan 8.290 nan 0.000 0.572 161 I N -2.713 117.479 120.570 -0.631 0.000 3.042 161 I HA 0.827 4.997 4.170 0.000 0.000 0.310 161 I C -1.306 174.685 176.117 -0.211 0.000 1.117 161 I CA -1.243 59.796 61.300 -0.436 0.000 1.003 161 I CB 2.624 40.250 38.000 -0.624 0.000 1.228 161 I HN 0.283 nan 8.210 nan 0.000 0.443 162 K N 2.759 123.103 120.400 -0.093 0.000 2.324 162 K HA 0.787 5.107 4.320 0.000 0.000 0.253 162 K C -1.489 175.143 176.600 0.053 0.000 0.932 162 K CA -0.843 55.446 56.287 0.004 0.000 0.799 162 K CB 2.933 35.455 32.500 0.035 0.000 1.154 162 K HN 0.447 nan 8.250 nan 0.000 0.425 163 V N 1.964 121.945 119.914 0.113 0.000 2.789 163 V HA 0.452 4.572 4.120 0.000 0.000 0.311 163 V C -0.764 175.439 176.094 0.183 0.000 1.073 163 V CA -0.939 61.470 62.300 0.182 0.000 0.921 163 V CB 2.036 34.010 31.823 0.252 0.000 1.009 163 V HN 0.816 nan 8.190 nan 0.000 0.426 164 N N 2.979 121.812 118.700 0.222 0.000 2.264 164 N HA 0.714 5.454 4.740 0.000 0.000 0.288 164 N C -1.659 174.035 175.510 0.308 0.000 1.094 164 N CA -0.182 52.898 53.050 0.050 0.000 0.817 164 N CB 2.903 41.358 38.487 -0.052 0.000 1.604 164 N HN 0.617 nan 8.380 nan 0.000 0.473 165 F N -0.630 119.243 119.950 -0.129 0.000 2.799 165 F HA 0.499 5.026 4.527 -0.001 0.000 0.316 165 F C -1.568 174.138 175.800 -0.156 0.000 1.155 165 F CA -1.058 56.889 58.000 -0.089 0.000 0.916 165 F CB 0.771 39.698 39.000 -0.121 0.000 1.294 165 F HN 0.133 nan 8.300 nan 0.000 0.447 166 K N 2.346 122.764 120.400 0.030 0.000 2.206 166 K HA 0.668 4.988 4.320 0.000 0.000 0.264 166 K C -1.240 175.260 176.600 -0.166 0.000 0.967 166 K CA -0.821 55.414 56.287 -0.088 0.000 0.844 166 K CB 2.032 34.512 32.500 -0.033 0.000 1.099 166 K HN 0.452 nan 8.250 nan 0.000 0.441 167 I N 3.147 123.531 120.570 -0.310 0.000 2.412 167 I HA 0.325 4.495 4.170 0.000 0.000 0.296 167 I C -0.033 175.845 176.117 -0.399 0.000 0.987 167 I CA -0.713 60.194 61.300 -0.655 0.000 1.180 167 I CB 1.542 39.154 38.000 -0.646 0.000 1.340 167 I HN 0.495 nan 8.210 nan 0.000 0.455 168 R N 5.178 125.562 120.500 -0.195 0.000 2.343 168 R HA 0.415 4.755 4.340 0.000 0.000 0.320 168 R C -0.701 175.478 176.300 -0.203 0.000 0.956 168 R CA -0.680 55.351 56.100 -0.116 0.000 0.836 168 R CB 1.337 31.650 30.300 0.021 0.000 1.151 168 R HN 0.476 nan 8.270 nan 0.000 0.450 169 H N 1.956 121.029 119.070 0.006 0.000 2.489 169 H HA 0.189 4.745 4.556 0.000 0.000 0.322 169 H C -0.186 175.155 175.328 0.021 0.000 1.091 169 H CA -0.730 55.312 56.048 -0.010 0.000 1.291 169 H CB 1.153 30.948 29.762 0.055 0.000 1.436 169 H HN 0.354 nan 8.280 nan 0.000 0.480 170 N N 3.147 121.924 118.700 0.129 0.000 2.468 170 N HA 0.077 4.817 4.740 0.000 0.000 0.265 170 N C 0.385 175.957 175.510 0.103 0.000 1.199 170 N CA 0.102 53.207 53.050 0.092 0.000 0.928 170 N CB 0.792 39.321 38.487 0.071 0.000 1.059 170 N HN 0.448 nan 8.380 nan 0.000 0.467 171 I N 1.264 121.884 120.570 0.083 0.000 2.577 171 I HA 0.036 4.206 4.170 0.000 0.000 0.300 171 I C 1.893 178.046 176.117 0.061 0.000 0.990 171 I CA -0.529 60.813 61.300 0.070 0.000 1.283 171 I CB 1.115 39.151 38.000 0.059 0.000 1.411 171 I HN 0.610 nan 8.210 nan 0.000 0.515 172 E N 2.487 122.721 120.200 0.057 0.000 2.265 172 E HA -0.250 4.101 4.350 0.000 0.000 0.196 172 E C 0.688 177.313 176.600 0.041 0.000 0.996 172 E CA 1.293 57.724 56.400 0.052 0.000 0.832 172 E CB -0.230 29.500 29.700 0.050 0.000 0.756 172 E HN 0.778 nan 8.360 nan 0.000 0.491 173 D N -0.004 120.418 120.400 0.037 0.000 2.349 173 D HA 0.047 4.687 4.640 0.000 0.000 0.224 173 D C 1.368 177.686 176.300 0.030 0.000 1.029 173 D CA 0.749 54.768 54.000 0.030 0.000 0.879 173 D CB 0.364 41.180 40.800 0.026 0.000 0.906 173 D HN 0.371 nan 8.370 nan 0.000 0.528 174 G N -0.866 107.955 108.800 0.034 0.000 2.213 174 G HA2 -0.274 3.686 3.960 0.000 0.000 0.236 174 G HA3 -0.274 3.686 3.960 0.000 0.000 0.236 174 G C 0.478 175.396 174.900 0.030 0.000 0.991 174 G CA 0.330 45.449 45.100 0.031 0.000 0.629 174 G HN 0.609 nan 8.290 nan 0.000 0.517 175 S N -0.849 114.871 115.700 0.033 0.000 2.632 175 S HA 0.781 5.251 4.470 0.000 0.000 0.267 175 S C 0.509 175.135 174.600 0.044 0.000 1.193 175 S CA 0.495 58.715 58.200 0.034 0.000 1.003 175 S CB 1.159 64.378 63.200 0.032 0.000 1.073 175 S HN 1.703 nan 8.310 nan 0.000 0.553 176 V N 0.538 120.480 119.914 0.047 0.000 2.925 176 V HA 0.737 4.857 4.120 0.000 0.000 0.311 176 V C -1.219 174.922 176.094 0.078 0.000 1.104 176 V CA -0.990 61.347 62.300 0.062 0.000 0.954 176 V CB 1.525 33.374 31.823 0.044 0.000 1.022 176 V HN 0.772 nan 8.190 nan 0.000 0.427 177 Q N 2.998 122.871 119.800 0.121 0.000 2.372 177 Q HA 0.614 4.954 4.340 0.000 0.000 0.259 177 Q C -1.145 174.956 176.000 0.167 0.000 0.993 177 Q CA -0.336 55.566 55.803 0.165 0.000 0.854 177 Q CB 1.193 30.064 28.738 0.221 0.000 1.231 177 Q HN 0.875 nan 8.270 nan 0.000 0.462 178 L N 2.559 123.843 121.223 0.101 0.000 2.397 178 L HA 0.688 5.028 4.340 0.000 0.000 0.271 178 L C -0.104 176.776 176.870 0.016 0.000 1.148 178 L CA -0.793 54.067 54.840 0.033 0.000 0.825 178 L CB 1.045 43.107 42.059 0.005 0.000 1.117 178 L HN 0.777 nan 8.230 nan 0.000 0.456 179 A N 2.517 125.275 122.820 -0.104 0.000 2.466 179 A HA 0.326 4.646 4.320 0.000 0.000 0.291 179 A C -0.795 176.667 177.584 -0.203 0.000 1.234 179 A CA -0.666 51.165 52.037 -0.343 0.000 0.752 179 A CB 0.376 19.200 19.000 -0.294 0.000 1.153 179 A HN 0.658 nan 8.150 nan 0.000 0.458 180 D N 1.902 122.192 120.400 -0.184 0.000 2.325 180 D HA 0.259 4.899 4.640 0.000 0.000 0.251 180 D C -0.685 175.527 176.300 -0.147 0.000 1.196 180 D CA 0.646 54.593 54.000 -0.089 0.000 0.866 180 D CB 0.608 41.474 40.800 0.109 0.000 1.101 180 D HN 0.578 nan 8.370 nan 0.000 0.476 181 H N 1.792 120.511 119.070 -0.585 0.000 2.459 181 H HA 0.309 4.865 4.556 0.000 0.000 0.332 181 H C -0.791 174.115 175.328 -0.703 0.000 1.094 181 H CA -0.230 55.402 56.048 -0.694 0.000 1.224 181 H CB 0.686 29.565 29.762 -1.472 0.000 1.449 181 H HN 0.301 nan 8.280 nan 0.000 0.484 182 Y N 1.341 121.569 120.300 -0.119 0.000 2.376 182 Y HA 0.348 4.898 4.550 -0.001 0.000 0.340 182 Y C -0.079 175.818 175.900 -0.004 0.000 0.965 182 Y CA -0.690 57.399 58.100 -0.018 0.000 1.078 182 Y CB 1.902 40.405 38.460 0.072 0.000 1.193 182 Y HN 0.550 nan 8.280 nan 0.000 0.452 183 Q N 2.582 122.480 119.800 0.163 0.000 2.389 183 Q HA 0.574 4.914 4.340 0.000 0.000 0.277 183 Q C -1.867 174.213 176.000 0.133 0.000 1.082 183 Q CA -0.864 55.033 55.803 0.157 0.000 0.810 183 Q CB 2.379 31.243 28.738 0.210 0.000 1.374 183 Q HN 0.790 nan 8.270 nan 0.000 0.422 184 Q N 1.764 121.631 119.800 0.112 0.000 2.359 184 Q HA 0.514 4.854 4.340 0.000 0.000 0.274 184 Q C -1.637 174.403 176.000 0.067 0.000 1.074 184 Q CA -0.831 55.011 55.803 0.064 0.000 0.810 184 Q CB 2.300 31.072 28.738 0.057 0.000 1.342 184 Q HN 0.576 nan 8.270 nan 0.000 0.427 185 N N 0.342 119.028 118.700 -0.024 0.000 2.225 185 N HA 0.641 5.381 4.740 0.000 0.000 0.298 185 N C -1.647 173.849 175.510 -0.023 0.000 1.076 185 N CA -0.518 52.537 53.050 0.008 0.000 0.792 185 N CB 2.272 40.700 38.487 -0.097 0.000 1.498 185 N HN 0.569 nan 8.380 nan 0.000 0.474 186 T N -2.022 112.660 114.554 0.212 0.000 2.956 186 T HA 0.609 4.959 4.350 0.000 0.000 0.312 186 T C -3.155 171.791 174.700 0.409 0.000 1.151 186 T CA -1.911 60.348 62.100 0.265 0.000 1.024 186 T CB 2.140 71.096 68.868 0.147 0.000 1.140 186 T HN 0.116 nan 8.240 nan 0.000 0.473 187 P HA 0.387 nan 4.420 nan 0.000 0.272 187 P C 0.532 177.943 177.300 0.184 0.000 1.223 187 P CA -0.568 62.687 63.100 0.258 0.000 0.784 187 P CB 0.881 32.658 31.700 0.127 0.000 0.923 188 I N 0.087 120.747 120.570 0.149 0.000 2.480 188 I HA 0.037 4.207 4.170 0.000 0.000 0.251 188 I C 1.655 177.817 176.117 0.076 0.000 1.124 188 I CA 0.810 62.173 61.300 0.105 0.000 1.444 188 I CB -0.549 37.503 38.000 0.087 0.000 1.098 188 I HN 0.422 nan 8.210 nan 0.000 0.428 189 G N -0.186 108.653 108.800 0.064 0.000 2.616 189 G HA2 -0.006 3.954 3.960 0.000 0.000 0.268 189 G HA3 -0.006 3.954 3.960 0.000 0.000 0.268 189 G C -0.128 174.799 174.900 0.044 0.000 1.213 189 G CA -0.032 45.095 45.100 0.045 0.000 0.926 189 G HN 0.172 nan 8.290 nan 0.000 0.523 190 D N -1.517 118.902 120.400 0.033 0.000 2.398 190 D HA 0.193 4.833 4.640 0.000 0.000 0.210 190 D C 1.428 177.741 176.300 0.022 0.000 1.094 190 D CA 0.273 54.292 54.000 0.031 0.000 0.839 190 D CB -0.107 40.709 40.800 0.027 0.000 0.963 190 D HN 0.502 nan 8.370 nan 0.000 0.506 191 G N 0.675 109.484 108.800 0.015 0.000 2.634 191 G HA2 0.396 4.356 3.960 0.000 0.000 0.255 191 G HA3 0.396 4.356 3.960 0.000 0.000 0.255 191 G C -2.134 172.767 174.900 0.002 0.000 1.205 191 G CA -0.899 44.204 45.100 0.005 0.000 0.884 191 G HN 0.099 nan 8.290 nan 0.000 0.549 192 P HA 0.333 nan 4.420 nan 0.000 0.271 192 P C -0.142 177.141 177.300 -0.028 0.000 1.218 192 P CA -0.279 62.817 63.100 -0.007 0.000 0.780 192 P CB 1.227 32.920 31.700 -0.011 0.000 0.901 193 V N -0.533 119.370 119.914 -0.019 0.000 3.102 193 V HA 0.525 4.645 4.120 0.000 0.000 0.312 193 V C -0.483 175.601 176.094 -0.017 0.000 1.135 193 V CA -1.298 60.964 62.300 -0.064 0.000 1.022 193 V CB 1.656 33.418 31.823 -0.103 0.000 1.056 193 V HN 0.252 nan 8.190 nan 0.000 0.436 194 L N 2.663 123.855 121.223 -0.052 0.000 2.319 194 L HA 0.464 4.804 4.340 0.000 0.000 0.280 194 L C -0.486 176.441 176.870 0.095 0.000 1.099 194 L CA -0.190 54.637 54.840 -0.022 0.000 0.828 194 L CB 0.887 42.883 42.059 -0.104 0.000 1.150 194 L HN 0.487 nan 8.230 nan 0.000 0.442 195 L N 6.282 127.555 121.223 0.083 0.000 2.280 195 L HA 0.479 4.819 4.340 0.000 0.000 0.287 195 L C -1.955 174.987 176.870 0.121 0.000 1.023 195 L CA -1.733 53.167 54.840 0.101 0.000 0.819 195 L CB 1.563 43.665 42.059 0.072 0.000 1.212 195 L HN 0.418 nan 8.230 nan 0.000 0.420 196 P HA 0.226 nan 4.420 nan 0.000 0.279 196 P C -1.040 176.385 177.300 0.208 0.000 1.252 196 P CA -0.607 62.664 63.100 0.285 0.000 0.811 196 P CB 1.415 33.308 31.700 0.321 0.000 1.035 197 D N 0.749 121.218 120.400 0.115 0.000 2.360 197 D HA 0.098 4.738 4.640 0.000 0.000 0.242 197 D C 0.371 176.713 176.300 0.069 0.000 1.184 197 D CA 0.185 54.173 54.000 -0.019 0.000 0.930 197 D CB 0.062 40.753 40.800 -0.182 0.000 1.161 197 D HN 0.267 nan 8.370 nan 0.000 0.447 198 N N 1.687 120.434 118.700 0.080 0.000 2.412 198 N HA 0.055 4.795 4.740 0.000 0.000 0.254 198 N C 0.238 175.871 175.510 0.205 0.000 1.232 198 N CA 0.471 53.600 53.050 0.131 0.000 0.880 198 N CB 0.248 38.796 38.487 0.101 0.000 1.076 198 N HN 0.503 nan 8.380 nan 0.000 0.458 199 H N -0.841 118.286 119.070 0.096 0.000 2.917 199 H HA 0.410 4.966 4.556 -0.000 0.000 0.269 199 H C -1.317 174.111 175.328 0.168 0.000 1.488 199 H CA -0.845 55.247 56.048 0.072 0.000 1.173 199 H CB 0.736 30.456 29.762 -0.070 0.000 1.868 199 H HN 0.534 nan 8.280 nan 0.000 0.600 200 Y N -0.475 119.769 120.300 -0.092 0.000 2.615 200 Y HA 0.696 5.245 4.550 -0.000 0.000 0.341 200 Y C -1.739 174.037 175.900 -0.207 0.000 1.089 200 Y CA -1.443 56.481 58.100 -0.292 0.000 1.049 200 Y CB 1.565 39.733 38.460 -0.486 0.000 1.296 200 Y HN 0.512 nan 8.280 nan 0.000 0.470 201 L N 2.605 123.749 121.223 -0.131 0.000 2.307 201 L HA 0.552 4.892 4.340 0.000 0.000 0.284 201 L C -0.511 176.374 176.870 0.026 0.000 1.023 201 L CA -0.925 53.828 54.840 -0.145 0.000 0.810 201 L CB 2.011 44.014 42.059 -0.094 0.000 1.231 201 L HN 0.733 nan 8.230 nan 0.000 0.423 202 S N 2.054 117.742 115.700 -0.020 0.000 2.438 202 S HA 0.514 4.984 4.470 0.000 0.000 0.293 202 S C -0.902 173.679 174.600 -0.032 0.000 1.141 202 S CA -0.369 57.873 58.200 0.069 0.000 1.080 202 S CB 0.426 63.679 63.200 0.089 0.000 0.978 202 S HN 0.235 nan 8.310 nan 0.000 0.479 203 Y N 1.833 122.125 120.300 -0.014 0.000 2.377 203 Y HA 0.489 5.039 4.550 -0.000 0.000 0.339 203 Y C 0.266 176.211 175.900 0.075 0.000 1.011 203 Y CA -0.691 57.419 58.100 0.016 0.000 1.093 203 Y CB 1.511 39.957 38.460 -0.025 0.000 1.201 203 Y HN 0.491 nan 8.280 nan 0.000 0.455 204 Q N 1.398 121.346 119.800 0.247 0.000 2.337 204 Q HA 0.674 5.014 4.340 0.000 0.000 0.270 204 Q C -1.352 174.791 176.000 0.238 0.000 1.043 204 Q CA -0.667 55.277 55.803 0.234 0.000 0.794 204 Q CB 2.335 31.203 28.738 0.217 0.000 1.281 204 Q HN 0.560 nan 8.270 nan 0.000 0.446 205 S N 0.796 116.624 115.700 0.213 0.000 2.547 205 S HA 0.902 5.372 4.470 0.000 0.000 0.281 205 S C -1.497 173.174 174.600 0.119 0.000 1.118 205 S CA -0.810 57.455 58.200 0.108 0.000 0.947 205 S CB 1.789 64.948 63.200 -0.068 0.000 1.053 205 S HN 0.610 nan 8.310 nan 0.000 0.482 206 A N 3.210 126.068 122.820 0.064 0.000 2.353 206 A HA 0.747 5.067 4.320 0.000 0.000 0.299 206 A C -0.926 176.659 177.584 0.001 0.000 1.089 206 A CA -0.637 51.436 52.037 0.060 0.000 0.736 206 A CB 0.553 19.603 19.000 0.084 0.000 1.195 206 A HN 0.761 nan 8.150 nan 0.000 0.447 207 L N 2.430 123.624 121.223 -0.048 0.000 2.325 207 L HA 0.756 5.096 4.340 0.000 0.000 0.279 207 L C 0.599 177.465 176.870 -0.006 0.000 1.054 207 L CA -0.351 54.396 54.840 -0.156 0.000 0.804 207 L CB 1.593 43.307 42.059 -0.576 0.000 1.200 207 L HN 0.915 nan 8.230 nan 0.000 0.436 208 S N 1.562 117.327 115.700 0.108 0.000 2.752 208 S HA 0.686 5.156 4.470 0.000 0.000 0.284 208 S C -1.290 173.420 174.600 0.184 0.000 1.189 208 S CA -1.123 57.201 58.200 0.207 0.000 0.835 208 S CB 2.610 65.872 63.200 0.104 0.000 1.192 208 S HN 0.409 nan 8.310 nan 0.000 0.506 209 K N 0.670 121.138 120.400 0.112 0.000 2.395 209 K HA 0.527 4.847 4.320 0.000 0.000 0.247 209 K C -1.724 175.004 176.600 0.213 0.000 0.973 209 K CA -0.541 55.812 56.287 0.109 0.000 0.828 209 K CB 1.739 34.222 32.500 -0.028 0.000 1.272 209 K HN 0.811 nan 8.250 nan 0.000 0.439 210 D N 2.680 123.328 120.400 0.414 0.000 2.317 210 D HA 0.176 4.816 4.640 0.000 0.000 0.234 210 D C -1.522 174.790 176.300 0.019 0.000 1.112 210 D CA -2.165 51.875 54.000 0.066 0.000 0.840 210 D CB 1.273 41.992 40.800 -0.135 0.000 1.078 210 D HN 0.069 nan 8.370 nan 0.000 0.486 211 P HA -0.064 nan 4.420 nan 0.000 0.228 211 P C 0.250 177.535 177.300 -0.026 0.000 1.151 211 P CA 0.532 63.635 63.100 0.005 0.000 0.770 211 P CB 0.448 32.150 31.700 0.003 0.000 0.786 212 N N -0.160 118.504 118.700 -0.061 0.000 2.280 212 N HA 0.016 4.756 4.740 0.000 0.000 0.192 212 N C 0.213 175.659 175.510 -0.107 0.000 1.109 212 N CA 0.265 53.272 53.050 -0.071 0.000 0.855 212 N CB 0.276 38.724 38.487 -0.066 0.000 0.974 212 N HN 0.208 nan 8.380 nan 0.000 0.482 213 E N 1.415 121.509 120.200 -0.177 0.000 2.109 213 E HA 0.174 4.524 4.350 0.000 0.000 0.278 213 E C 0.484 176.999 176.600 -0.141 0.000 0.954 213 E CA -0.328 55.906 56.400 -0.276 0.000 0.779 213 E CB 0.650 29.907 29.700 -0.740 0.000 1.093 213 E HN -0.202 nan 8.360 nan 0.000 0.401 214 K N 3.360 123.719 120.400 -0.069 0.000 2.400 214 K HA 0.137 4.457 4.320 0.000 0.000 0.194 214 K C 0.291 176.915 176.600 0.041 0.000 1.033 214 K CA 0.231 56.517 56.287 -0.002 0.000 1.021 214 K CB 0.136 32.634 32.500 -0.003 0.000 0.808 214 K HN 0.374 nan 8.250 nan 0.000 0.505 215 R N 1.239 121.760 120.500 0.034 0.000 2.583 215 R HA 0.095 4.435 4.340 0.000 0.000 0.268 215 R C -0.060 176.376 176.300 0.227 0.000 1.101 215 R CA -0.574 55.587 56.100 0.102 0.000 1.180 215 R CB 0.344 30.695 30.300 0.084 0.000 1.128 215 R HN -0.091 nan 8.270 nan 0.000 0.568 216 D N 1.418 121.977 120.400 0.265 0.000 2.348 216 D HA 0.060 4.700 4.640 0.000 0.000 0.253 216 D C -0.685 175.930 176.300 0.525 0.000 1.161 216 D CA 0.401 54.628 54.000 0.378 0.000 0.876 216 D CB 0.393 41.401 40.800 0.347 0.000 1.160 216 D HN 0.524 nan 8.370 nan 0.000 0.459 217 H N 1.606 120.744 119.070 0.113 0.000 2.981 217 H HA 0.536 5.091 4.556 -0.001 0.000 0.327 217 H C -1.678 173.014 175.328 -1.060 0.000 1.342 217 H CA -1.104 54.725 56.048 -0.366 0.000 1.123 217 H CB 1.020 30.676 29.762 -0.176 0.000 1.851 217 H HN 0.436 nan 8.280 nan 0.000 0.531 218 M N 2.114 121.094 119.600 -1.033 0.000 2.371 218 M HA 0.453 4.933 4.480 0.000 0.000 0.287 218 M C -2.092 174.113 176.300 -0.157 0.000 1.149 218 M CA -0.774 54.111 55.300 -0.692 0.000 0.929 218 M CB 2.309 34.464 32.600 -0.742 0.000 1.683 218 M HN 0.374 nan 8.290 nan 0.000 0.470 219 V N 4.843 124.735 119.914 -0.037 0.000 2.394 219 V HA 0.560 4.680 4.120 0.000 0.000 0.282 219 V C -0.917 175.189 176.094 0.020 0.000 1.031 219 V CA -0.713 61.585 62.300 -0.004 0.000 0.881 219 V CB 1.449 33.282 31.823 0.018 0.000 0.982 219 V HN 0.751 nan 8.190 nan 0.000 0.451 220 L N 6.609 127.850 121.223 0.030 0.000 2.349 220 L HA 0.727 5.067 4.340 0.000 0.000 0.278 220 L C -1.008 175.848 176.870 -0.023 0.000 0.996 220 L CA -0.409 54.461 54.840 0.049 0.000 0.825 220 L CB 1.569 43.759 42.059 0.217 0.000 1.243 220 L HN 0.639 nan 8.230 nan 0.000 0.412 221 L N 4.693 125.890 121.223 -0.043 0.000 2.325 221 L HA 0.649 4.989 4.340 0.000 0.000 0.281 221 L C -1.030 175.765 176.870 -0.126 0.000 1.004 221 L CA 0.200 54.972 54.840 -0.112 0.000 0.823 221 L CB 1.440 43.455 42.059 -0.075 0.000 1.236 221 L HN 0.703 nan 8.230 nan 0.000 0.415 222 E N 4.744 124.798 120.200 -0.244 0.000 2.248 222 E HA 0.429 4.779 4.350 0.000 0.000 0.267 222 E C -1.630 174.703 176.600 -0.445 0.000 0.877 222 E CA -0.506 55.798 56.400 -0.160 0.000 0.759 222 E CB 2.178 31.866 29.700 -0.020 0.000 1.182 222 E HN 0.433 nan 8.360 nan 0.000 0.418 223 F N 1.073 121.015 119.950 -0.013 0.000 2.458 223 F HA 0.453 4.980 4.527 0.001 0.000 0.336 223 F C -0.192 175.500 175.800 -0.180 0.000 1.114 223 F CA -0.838 57.127 58.000 -0.059 0.000 0.987 223 F CB 1.672 40.657 39.000 -0.025 0.000 1.130 223 F HN 0.078 nan 8.300 nan 0.000 0.458 224 V N 1.967 121.824 119.914 -0.095 0.000 2.686 224 V HA 0.636 4.756 4.120 0.000 0.000 0.306 224 V C -0.762 175.186 176.094 -0.243 0.000 1.065 224 V CA -0.664 61.392 62.300 -0.406 0.000 0.894 224 V CB 2.300 33.673 31.823 -0.751 0.000 1.004 224 V HN 0.799 nan 8.190 nan 0.000 0.424 225 T N 3.227 117.620 114.554 -0.267 0.000 2.991 225 T HA 0.690 5.040 4.350 0.000 0.000 0.303 225 T C -0.065 174.426 174.700 -0.349 0.000 1.015 225 T CA -0.285 61.675 62.100 -0.233 0.000 1.007 225 T CB 1.766 70.553 68.868 -0.134 0.000 1.034 225 T HN 1.007 nan 8.240 nan 0.000 0.446 226 A N 2.399 124.910 122.820 -0.515 0.000 2.371 226 A HA 0.893 5.213 4.320 0.000 0.000 0.257 226 A C 0.349 177.627 177.584 -0.509 0.000 1.089 226 A CA -0.172 51.470 52.037 -0.659 0.000 0.794 226 A CB 0.109 18.288 19.000 -1.368 0.000 1.029 226 A HN 1.318 nan 8.150 nan 0.000 0.488 227 A N -0.216 122.231 122.820 -0.622 0.000 2.581 227 A HA 0.783 5.103 4.320 0.000 0.000 0.290 227 A C 0.469 177.653 177.584 -0.666 0.000 1.119 227 A CA 0.016 51.683 52.037 -0.616 0.000 0.670 227 A CB 0.186 18.805 19.000 -0.636 0.000 1.280 227 A HN 2.646 nan 8.150 nan 0.000 0.425 228 G N -1.244 107.392 108.800 -0.272 0.000 2.148 228 G HA2 -0.064 3.896 3.960 0.000 0.000 0.203 228 G HA3 -0.064 3.896 3.960 0.000 0.000 0.203 228 G C -0.239 174.713 174.900 0.088 0.000 0.993 228 G CA 0.184 45.317 45.100 0.055 0.000 0.661 228 G HN 1.125 nan 8.290 nan 0.000 0.518 229 I N 2.756 123.354 120.570 0.045 0.000 2.466 229 I HA 0.296 4.466 4.170 0.000 0.000 0.279 229 I C 1.129 177.381 176.117 0.225 0.000 1.033 229 I CA -0.329 61.020 61.300 0.082 0.000 1.123 229 I CB 1.417 39.405 38.000 -0.020 0.000 1.237 229 I HN 0.275 nan 8.210 nan 0.000 0.460 230 T N 0.000 114.641 114.554 0.145 0.000 3.816 230 T HA 0.000 4.350 4.350 0.000 0.000 0.228 230 T CA 0.000 62.141 62.100 0.069 0.000 1.349 230 T CB 0.000 68.882 68.868 0.023 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658