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 3nzx_1_2 DATA FIRST_RESID 1 DATA SEQUENCE TSIMAVTFKK GVILGADLRT TTGAYIANRV TDKLTRVHDK IWCCRSGSAA DATA SEQUENCE DTQAIADIVQ YHLELYTSQY XGTPSTETAA SVFKELCYEN KDXNLTAGII DATA SEQUENCE VAGYDNKGEV YTIPLGGSVH KLPYAIAGSG STFIYGYCDK NFRENMSKEE DATA SEQUENCE TVDFIKHSLS QAIKWDGSSG GVIRMVVLTA AXGVERL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.729 174.700 0.048 0.000 1.109 1 T CA 0.000 62.125 62.100 0.042 0.000 1.349 1 T CB 0.000 68.889 68.868 0.035 0.000 0.612 2 S N 2.487 118.210 115.700 0.038 0.000 2.779 2 S HA 0.712 5.182 4.470 0.000 0.000 0.293 2 S C -0.793 173.817 174.600 0.017 0.000 1.150 2 S CA -0.727 57.494 58.200 0.035 0.000 1.057 2 S CB 0.431 63.656 63.200 0.042 0.000 1.021 2 S HN 0.682 nan 8.310 nan 0.000 0.485 3 I N 0.498 121.075 120.570 0.012 0.000 2.828 3 I HA 0.871 5.041 4.170 0.000 0.000 0.302 3 I C -0.650 175.468 176.117 0.002 0.000 1.101 3 I CA -1.788 59.518 61.300 0.011 0.000 1.031 3 I CB 1.355 39.368 38.000 0.022 0.000 1.231 3 I HN 0.753 nan 8.210 nan 0.000 0.427 4 M N 2.515 122.122 119.600 0.012 0.000 2.603 4 M HA 0.986 5.466 4.480 0.000 0.000 0.275 4 M C -1.996 174.341 176.300 0.061 0.000 1.226 4 M CA -0.754 54.562 55.300 0.027 0.000 0.870 4 M CB 2.333 34.945 32.600 0.019 0.000 1.716 4 M HN 1.047 nan 8.290 nan 0.000 0.482 5 A N 1.802 124.677 122.820 0.092 0.000 2.374 5 A HA 0.828 5.148 4.320 0.000 0.000 0.305 5 A C -1.410 176.290 177.584 0.193 0.000 1.053 5 A CA -0.725 51.386 52.037 0.122 0.000 0.726 5 A CB 1.918 20.975 19.000 0.095 0.000 1.229 5 A HN 0.765 nan 8.150 nan 0.000 0.431 6 V N 2.264 122.323 119.914 0.242 0.000 2.525 6 V HA 0.541 4.661 4.120 0.000 0.000 0.299 6 V C 0.415 176.729 176.094 0.367 0.000 1.034 6 V CA -0.310 62.190 62.300 0.334 0.000 0.863 6 V CB 1.713 33.788 31.823 0.419 0.000 0.999 6 V HN 1.087 nan 8.190 nan 0.000 0.423 7 T N 2.546 117.302 114.554 0.336 0.000 2.897 7 T HA 0.778 5.128 4.350 0.000 0.000 0.294 7 T C -0.600 174.344 174.700 0.406 0.000 1.004 7 T CA -0.256 62.021 62.100 0.294 0.000 1.106 7 T CB 1.022 69.994 68.868 0.174 0.000 0.949 7 T HN 0.806 nan 8.240 nan 0.000 0.520 8 F N -0.843 119.187 119.950 0.132 0.000 2.715 8 F HA 0.591 5.118 4.527 0.000 0.000 0.318 8 F C -0.126 175.712 175.800 0.063 0.000 1.141 8 F CA -1.887 56.161 58.000 0.080 0.000 0.950 8 F CB 1.466 40.500 39.000 0.057 0.000 1.374 8 F HN 0.678 nan 8.300 nan 0.000 0.477 9 K N 2.556 123.026 120.400 0.115 0.000 2.281 9 K HA -0.163 4.157 4.320 0.000 0.000 0.255 9 K C 0.796 177.258 176.600 -0.231 0.000 1.300 9 K CA 0.165 56.446 56.287 -0.011 0.000 1.289 9 K CB 0.194 32.769 32.500 0.126 0.000 0.778 9 K HN 0.693 nan 8.250 nan 0.000 0.500 10 K N 3.463 123.797 120.400 -0.110 0.000 3.032 10 K HA -0.150 4.170 4.320 0.000 0.000 0.233 10 K C 0.315 176.861 176.600 -0.090 0.000 0.779 10 K CA 1.028 57.273 56.287 -0.070 0.000 0.962 10 K CB -0.690 31.787 32.500 -0.038 0.000 0.823 10 K HN 0.773 nan 8.250 nan 0.000 0.444 11 G N -1.174 107.033 108.800 -0.990 0.000 3.054 11 G HA2 0.399 4.359 3.960 0.000 0.000 0.201 11 G HA3 0.399 4.359 3.960 0.000 0.000 0.201 11 G C -0.766 173.960 174.900 -0.290 0.000 1.694 11 G CA 0.115 45.004 45.100 -0.352 0.000 0.742 11 G HN 0.193 nan 8.290 nan 0.000 0.790 12 V N -0.122 119.796 119.914 0.006 0.000 3.167 12 V HA 0.603 4.723 4.120 0.000 0.000 0.293 12 V C -1.790 174.506 176.094 0.337 0.000 1.379 12 V CA -0.786 61.675 62.300 0.269 0.000 1.019 12 V CB 2.058 33.996 31.823 0.190 0.000 1.115 12 V HN 0.504 nan 8.190 nan 0.000 0.442 13 I N 5.298 126.055 120.570 0.312 0.000 2.608 13 I HA 0.545 4.715 4.170 0.000 0.000 0.295 13 I C -1.396 174.786 176.117 0.108 0.000 1.049 13 I CA -0.855 60.542 61.300 0.162 0.000 1.063 13 I CB 2.027 40.091 38.000 0.107 0.000 1.248 13 I HN 0.360 nan 8.210 nan 0.000 0.424 14 L N 4.365 125.611 121.223 0.038 0.000 2.346 14 L HA 0.822 5.162 4.340 0.000 0.000 0.276 14 L C 0.278 177.158 176.870 0.017 0.000 1.006 14 L CA -0.000 54.866 54.840 0.044 0.000 0.817 14 L CB 1.850 43.942 42.059 0.054 0.000 1.272 14 L HN 0.701 nan 8.230 nan 0.000 0.421 15 G N 1.101 109.916 108.800 0.026 0.000 2.574 15 G HA2 0.921 4.881 3.960 0.000 0.000 0.299 15 G HA3 0.921 4.881 3.960 0.000 0.000 0.299 15 G C -1.814 173.094 174.900 0.013 0.000 1.298 15 G CA -0.241 44.863 45.100 0.006 0.000 0.952 15 G HN 0.850 nan 8.290 nan 0.000 0.477 16 A N 0.696 123.521 122.820 0.007 0.000 2.601 16 A HA 0.681 5.001 4.320 0.000 0.000 0.291 16 A C -1.277 176.308 177.584 0.002 0.000 1.075 16 A CA -0.650 51.394 52.037 0.013 0.000 0.671 16 A CB 1.425 20.445 19.000 0.034 0.000 1.277 16 A HN 0.928 nan 8.150 nan 0.000 0.417 17 D N 0.404 120.805 120.400 0.003 0.000 2.264 17 D HA 0.652 5.292 4.640 0.000 0.000 0.249 17 D C 0.845 177.146 176.300 0.001 0.000 1.070 17 D CA 0.239 54.235 54.000 -0.006 0.000 0.912 17 D CB 1.711 42.507 40.800 -0.007 0.000 1.193 17 D HN 0.890 nan 8.370 nan 0.000 0.427 18 L N -0.459 120.692 121.223 -0.119 0.000 2.047 18 L HA -0.148 4.192 4.340 0.000 0.000 0.499 18 L C 0.356 177.208 176.870 -0.029 0.000 0.951 18 L CA 0.488 55.258 54.840 -0.118 0.000 3.296 18 L CB -0.986 40.860 42.059 -0.356 0.000 0.773 18 L HN 0.869 nan 8.230 nan 0.000 0.799 19 R N 0.695 121.186 120.500 -0.014 0.000 8.473 19 R HA 0.127 4.467 4.340 0.000 0.000 0.250 19 R C -1.472 174.819 176.300 -0.015 0.000 0.808 19 R CA 0.632 56.717 56.100 -0.026 0.000 2.071 19 R CB -0.442 29.840 30.300 -0.030 0.000 1.139 19 R HN 0.409 nan 8.270 nan 0.000 1.006 20 T N 1.354 115.893 114.554 -0.025 0.000 2.812 20 T HA 0.674 5.024 4.350 0.000 0.000 0.282 20 T C -0.013 174.670 174.700 -0.028 0.000 0.990 20 T CA -0.241 61.853 62.100 -0.010 0.000 0.960 20 T CB 1.824 70.693 68.868 0.003 0.000 0.948 20 T HN 0.611 nan 8.240 nan 0.000 0.438 21 T N -0.912 113.639 114.554 -0.006 0.000 2.924 21 T HA 0.769 5.119 4.350 0.000 0.000 0.291 21 T C -0.166 174.560 174.700 0.042 0.000 1.045 21 T CA -0.959 61.140 62.100 -0.000 0.000 1.015 21 T CB 1.684 70.555 68.868 0.005 0.000 1.103 21 T HN 0.848 nan 8.240 nan 0.000 0.496 22 T N -0.993 113.610 114.554 0.082 0.000 3.068 22 T HA 0.673 5.023 4.350 0.000 0.000 0.364 22 T C 0.855 175.622 174.700 0.112 0.000 1.161 22 T CA -0.000 62.158 62.100 0.097 0.000 1.155 22 T CB 0.232 69.174 68.868 0.123 0.000 1.060 22 T HN 1.827 nan 8.240 nan 0.000 0.513 23 G N 2.818 111.666 108.800 0.080 0.000 2.509 23 G HA2 0.006 3.966 3.960 0.000 0.000 0.256 23 G HA3 0.006 3.966 3.960 0.000 0.000 0.256 23 G C 0.889 175.838 174.900 0.081 0.000 1.152 23 G CA -0.034 45.112 45.100 0.076 0.000 0.951 23 G HN 1.629 nan 8.290 nan 0.000 0.559 24 A N -0.992 121.885 122.820 0.095 0.000 2.267 24 A HA 0.577 4.897 4.320 0.000 0.000 0.213 24 A C 0.738 178.393 177.584 0.118 0.000 1.192 24 A CA 1.251 53.339 52.037 0.086 0.000 0.851 24 A CB -0.041 19.004 19.000 0.074 0.000 0.881 24 A HN 1.522 nan 8.150 nan 0.000 0.494 25 Y N 0.863 121.171 120.300 0.013 0.000 2.304 25 Y HA 0.457 5.007 4.550 0.000 0.000 0.328 25 Y C 0.047 175.954 175.900 0.011 0.000 1.123 25 Y CA -1.256 56.850 58.100 0.010 0.000 1.218 25 Y CB 0.453 38.918 38.460 0.009 0.000 1.207 25 Y HN 0.145 nan 8.280 nan 0.000 0.495 26 I N 7.805 127.949 120.570 -0.712 0.000 2.278 26 I HA 0.140 4.310 4.170 0.000 0.000 0.296 26 I C 1.078 176.732 176.117 -0.772 0.000 1.121 26 I CA 0.053 61.027 61.300 -0.543 0.000 1.267 26 I CB 0.477 38.261 38.000 -0.359 0.000 1.447 26 I HN 0.896 nan 8.210 nan 0.000 0.509 27 A N 5.563 128.155 122.820 -0.381 0.000 1.972 27 A HA -0.125 4.195 4.320 0.000 0.000 0.219 27 A C 1.026 178.553 177.584 -0.096 0.000 1.169 27 A CA 1.442 53.402 52.037 -0.129 0.000 0.635 27 A CB -0.150 18.881 19.000 0.051 0.000 0.810 27 A HN 0.710 nan 8.150 nan 0.000 0.446 28 N N -1.422 117.215 118.700 -0.106 0.000 2.425 28 N HA 0.207 4.947 4.740 0.000 0.000 0.289 28 N C 0.071 175.537 175.510 -0.073 0.000 1.074 28 N CA -0.423 52.589 53.050 -0.062 0.000 0.905 28 N CB 1.310 39.785 38.487 -0.020 0.000 1.586 28 N HN 0.337 nan 8.380 nan 0.000 0.490 29 R N 1.308 121.767 120.500 -0.068 0.000 2.397 29 R HA 0.217 4.557 4.340 0.000 0.000 0.241 29 R C 0.283 176.562 176.300 -0.036 0.000 0.914 29 R CA 0.245 56.308 56.100 -0.061 0.000 1.071 29 R CB -0.098 30.160 30.300 -0.071 0.000 1.116 29 R HN 0.187 nan 8.270 nan 0.000 0.524 30 V N -2.127 117.773 119.914 -0.022 0.000 2.991 30 V HA 0.293 4.413 4.120 0.000 0.000 0.355 30 V C -0.078 176.018 176.094 0.004 0.000 1.384 30 V CA -0.702 61.593 62.300 -0.009 0.000 1.171 30 V CB 0.279 32.099 31.823 -0.005 0.000 1.190 30 V HN 0.026 nan 8.190 nan 0.000 0.540 31 T N 2.260 116.816 114.554 0.003 0.000 2.937 31 T HA 0.148 4.498 4.350 0.000 0.000 0.316 31 T C -0.145 174.573 174.700 0.030 0.000 1.079 31 T CA 1.064 63.174 62.100 0.017 0.000 1.131 31 T CB 0.741 69.618 68.868 0.015 0.000 1.000 31 T HN 0.666 nan 8.240 nan 0.000 0.549 32 D N 1.173 121.600 120.400 0.045 0.000 2.472 32 D HA 0.231 4.871 4.640 0.000 0.000 0.234 32 D C 0.543 176.892 176.300 0.081 0.000 1.088 32 D CA -0.621 53.419 54.000 0.068 0.000 0.882 32 D CB 0.622 41.472 40.800 0.083 0.000 1.037 32 D HN 0.372 nan 8.370 nan 0.000 0.520 33 K N 2.336 122.783 120.400 0.078 0.000 2.444 33 K HA 0.176 4.496 4.320 0.000 0.000 0.193 33 K C 0.383 177.056 176.600 0.121 0.000 1.024 33 K CA 0.172 56.508 56.287 0.083 0.000 1.077 33 K CB 0.459 32.995 32.500 0.060 0.000 0.833 33 K HN 0.361 nan 8.250 nan 0.000 0.517 34 L N 2.293 123.618 121.223 0.170 0.000 2.282 34 L HA 0.165 4.505 4.340 0.000 0.000 0.287 34 L C -0.338 176.755 176.870 0.372 0.000 1.075 34 L CA -0.241 54.773 54.840 0.290 0.000 0.839 34 L CB 0.771 43.002 42.059 0.287 0.000 1.219 34 L HN -0.056 nan 8.230 nan 0.000 0.434 35 T N 2.959 117.671 114.554 0.264 0.000 2.794 35 T HA 0.310 4.660 4.350 0.000 0.000 0.280 35 T C 0.077 174.657 174.700 -0.199 0.000 0.987 35 T CA -0.576 61.557 62.100 0.054 0.000 0.993 35 T CB 1.781 70.688 68.868 0.065 0.000 0.939 35 T HN 0.403 nan 8.240 nan 0.000 0.449 36 R N 2.909 122.974 120.500 -0.726 0.000 2.202 36 R HA 0.333 4.673 4.340 0.000 0.000 0.334 36 R C 0.884 176.898 176.300 -0.476 0.000 1.036 36 R CA -0.184 55.187 56.100 -1.215 0.000 0.878 36 R CB 0.509 29.816 30.300 -1.655 0.000 1.067 36 R HN 0.612 nan 8.270 nan 0.000 0.457 37 V N 0.524 120.290 119.914 -0.247 0.000 3.565 37 V HA 0.289 4.409 4.120 0.000 0.000 0.260 37 V C 0.056 176.178 176.094 0.046 0.000 1.231 37 V CA 0.265 62.544 62.300 -0.036 0.000 1.100 37 V CB -0.410 31.472 31.823 0.099 0.000 0.807 37 V HN 0.793 nan 8.190 nan 0.000 0.454 38 H N -1.149 117.843 119.070 -0.130 0.000 3.003 38 H HA 0.322 4.878 4.556 0.000 0.000 0.327 38 H C 0.285 175.623 175.328 0.017 0.000 1.353 38 H CA -0.169 55.857 56.048 -0.037 0.000 1.142 38 H CB 1.421 31.199 29.762 0.027 0.000 1.864 38 H HN -0.087 nan 8.280 nan 0.000 0.529 39 D N 1.531 121.678 120.400 -0.422 0.000 2.230 39 D HA -0.195 4.445 4.640 0.000 0.000 0.189 39 D C 0.187 176.650 176.300 0.272 0.000 1.006 39 D CA 1.780 55.731 54.000 -0.081 0.000 0.853 39 D CB 0.189 40.890 40.800 -0.165 0.000 0.959 39 D HN 0.395 nan 8.370 nan 0.000 0.449 40 K N -0.242 120.350 120.400 0.320 0.000 2.861 40 K HA 0.368 4.688 4.320 0.000 0.000 0.210 40 K C -0.346 176.531 176.600 0.462 0.000 1.112 40 K CA -0.081 56.455 56.287 0.416 0.000 1.076 40 K CB 1.048 33.757 32.500 0.348 0.000 0.853 40 K HN 0.105 nan 8.250 nan 0.000 0.463 41 I N 0.970 121.847 120.570 0.511 0.000 2.503 41 I HA 0.322 4.492 4.170 0.000 0.000 0.282 41 I C -1.115 175.266 176.117 0.440 0.000 1.059 41 I CA -0.790 60.765 61.300 0.424 0.000 1.081 41 I CB 0.863 39.036 38.000 0.289 0.000 1.210 41 I HN 0.027 nan 8.210 nan 0.000 0.450 42 W N 5.819 127.213 121.300 0.156 0.000 2.869 42 W HA 0.740 5.400 4.660 0.000 0.000 0.345 42 W C -0.165 176.418 176.519 0.107 0.000 1.191 42 W CA -0.643 56.784 57.345 0.136 0.000 1.104 42 W CB 1.369 30.894 29.460 0.109 0.000 1.471 42 W HN 0.566 nan 8.180 nan 0.000 0.612 43 C N -0.831 118.660 119.300 0.319 0.000 3.241 43 C HA 0.848 5.308 4.460 0.000 0.000 0.312 43 C C -0.932 174.131 174.990 0.122 0.000 1.350 43 C CA -1.119 57.971 59.018 0.120 0.000 1.415 43 C CB 0.845 28.541 27.740 -0.073 0.000 1.770 43 C HN 0.646 nan 8.230 nan 0.000 0.466 44 C N 1.990 121.314 119.300 0.040 0.000 2.345 44 C HA 0.754 5.214 4.460 0.000 0.000 0.323 44 C C 0.240 175.236 174.990 0.010 0.000 1.276 44 C CA -0.336 58.712 59.018 0.050 0.000 1.543 44 C CB 0.404 28.169 27.740 0.043 0.000 2.211 44 C HN 0.948 nan 8.230 nan 0.000 0.493 45 R N 2.008 122.530 120.500 0.037 0.000 2.407 45 R HA 0.678 5.018 4.340 0.000 0.000 0.303 45 R C -0.236 176.084 176.300 0.033 0.000 0.981 45 R CA 0.067 56.187 56.100 0.033 0.000 0.905 45 R CB 1.686 32.021 30.300 0.059 0.000 1.099 45 R HN 0.897 nan 8.270 nan 0.000 0.459 46 S N 0.802 116.519 115.700 0.028 0.000 2.564 46 S HA 0.877 5.347 4.470 0.000 0.000 0.274 46 S C 0.089 174.710 174.600 0.034 0.000 1.124 46 S CA -0.069 58.150 58.200 0.030 0.000 0.869 46 S CB 2.374 65.589 63.200 0.025 0.000 1.105 46 S HN 0.959 nan 8.310 nan 0.000 0.472 47 G N 1.398 110.219 108.800 0.035 0.000 2.418 47 G HA2 0.040 4.000 3.960 0.000 0.000 0.206 47 G HA3 0.040 4.000 3.960 0.000 0.000 0.206 47 G C -0.067 174.856 174.900 0.038 0.000 1.202 47 G CA -0.233 44.889 45.100 0.036 0.000 1.061 47 G HN 2.039 nan 8.290 nan 0.000 0.563 48 S N 1.162 116.885 115.700 0.039 0.000 2.509 48 S HA 0.495 4.965 4.470 0.000 0.000 0.287 48 S C 1.786 176.411 174.600 0.042 0.000 1.248 48 S CA 0.736 58.958 58.200 0.038 0.000 1.089 48 S CB 0.660 63.882 63.200 0.036 0.000 0.900 48 S HN 2.151 nan 8.310 nan 0.000 0.496 49 A N 5.972 128.816 122.820 0.040 0.000 1.908 49 A HA 0.027 4.348 4.320 0.000 0.000 0.218 49 A C 2.456 180.065 177.584 0.042 0.000 1.181 49 A CA 1.937 53.999 52.037 0.042 0.000 0.627 49 A CB -1.459 17.564 19.000 0.038 0.000 0.818 49 A HN 1.300 nan 8.150 nan 0.000 0.445 50 A N -0.071 122.771 122.820 0.037 0.000 1.908 50 A HA -0.205 4.115 4.320 0.000 0.000 0.218 50 A C 1.798 179.405 177.584 0.038 0.000 1.181 50 A CA 2.027 54.084 52.037 0.033 0.000 0.627 50 A CB -0.605 18.412 19.000 0.027 0.000 0.818 50 A HN 0.482 nan 8.150 nan 0.000 0.445 51 D N -0.534 119.891 120.400 0.042 0.000 2.097 51 D HA -0.112 4.528 4.640 0.000 0.000 0.197 51 D C 2.406 178.748 176.300 0.070 0.000 0.984 51 D CA 2.279 56.308 54.000 0.050 0.000 0.826 51 D CB -0.836 39.993 40.800 0.048 0.000 0.973 51 D HN 0.610 nan 8.370 nan 0.000 0.460 52 T N -1.269 113.331 114.554 0.077 0.000 2.788 52 T HA -0.164 4.186 4.350 0.000 0.000 0.268 52 T C 1.931 176.698 174.700 0.112 0.000 1.044 52 T CA 1.119 63.283 62.100 0.106 0.000 1.139 52 T CB -0.290 68.631 68.868 0.089 0.000 0.867 52 T HN 0.123 nan 8.240 nan 0.000 0.454 53 Q N 0.848 120.694 119.800 0.078 0.000 2.046 53 Q HA 0.068 4.408 4.340 0.000 0.000 0.200 53 Q C 2.876 178.911 176.000 0.057 0.000 0.975 53 Q CA 1.489 57.331 55.803 0.065 0.000 0.836 53 Q CB -0.481 28.284 28.738 0.045 0.000 0.896 53 Q HN 0.731 nan 8.270 nan 0.000 0.428 54 A N 1.068 123.916 122.820 0.047 0.000 1.883 54 A HA -0.198 4.122 4.320 0.000 0.000 0.217 54 A C 1.983 179.591 177.584 0.039 0.000 1.186 54 A CA 1.195 53.251 52.037 0.032 0.000 0.624 54 A CB -0.596 18.420 19.000 0.026 0.000 0.822 54 A HN 0.260 nan 8.150 nan 0.000 0.444 55 I N 0.104 120.716 120.570 0.070 0.000 2.099 55 I HA -0.298 3.872 4.170 0.000 0.000 0.239 55 I C 3.026 179.160 176.117 0.028 0.000 1.066 55 I CA 1.657 63.003 61.300 0.078 0.000 1.324 55 I CB -1.762 36.351 38.000 0.189 0.000 1.037 55 I HN 0.376 nan 8.210 nan 0.000 0.401 56 A N 0.695 123.595 122.820 0.133 0.000 1.892 56 A HA -0.266 4.054 4.320 0.000 0.000 0.218 56 A C 1.998 179.587 177.584 0.008 0.000 1.188 56 A CA 2.365 54.471 52.037 0.115 0.000 0.631 56 A CB -0.868 18.248 19.000 0.193 0.000 0.822 56 A HN 0.422 nan 8.150 nan 0.000 0.447 57 D N -0.090 120.324 120.400 0.022 0.000 2.123 57 D HA -0.140 4.500 4.640 0.000 0.000 0.196 57 D C 1.840 178.154 176.300 0.023 0.000 0.992 57 D CA 1.078 55.086 54.000 0.013 0.000 0.833 57 D CB -0.261 40.541 40.800 0.005 0.000 0.954 57 D HN 0.378 nan 8.370 nan 0.000 0.455 58 I N 0.473 121.051 120.570 0.014 0.000 2.202 58 I HA -0.171 3.999 4.170 0.000 0.000 0.242 58 I C 2.454 178.646 176.117 0.125 0.000 1.091 58 I CA 0.640 61.984 61.300 0.073 0.000 1.368 58 I CB -1.007 37.035 38.000 0.070 0.000 1.058 58 I HN -0.056 nan 8.210 nan 0.000 0.410 59 V N 0.825 120.692 119.914 -0.078 0.000 2.287 59 V HA -0.328 3.792 4.120 0.000 0.000 0.248 59 V C 2.652 178.702 176.094 -0.073 0.000 1.053 59 V CA 2.121 64.292 62.300 -0.215 0.000 1.027 59 V CB -0.901 30.455 31.823 -0.780 0.000 0.646 59 V HN 0.478 nan 8.190 nan 0.000 0.447 60 Q N -0.741 119.034 119.800 -0.041 0.000 2.112 60 Q HA -0.307 4.033 4.340 0.000 0.000 0.206 60 Q C 2.240 178.263 176.000 0.039 0.000 0.987 60 Q CA 2.599 58.407 55.803 0.008 0.000 0.858 60 Q CB -0.431 28.313 28.738 0.009 0.000 0.905 60 Q HN 0.774 nan 8.270 nan 0.000 0.420 61 Y N 0.245 120.510 120.300 -0.058 0.000 2.128 61 Y HA -0.301 4.249 4.550 0.000 0.000 0.284 61 Y C 2.144 177.980 175.900 -0.106 0.000 1.154 61 Y CA 2.266 60.309 58.100 -0.095 0.000 1.149 61 Y CB -0.552 37.818 38.460 -0.151 0.000 0.976 61 Y HN 0.289 nan 8.280 nan 0.000 0.505 62 H N 0.149 119.082 119.070 -0.229 0.000 2.387 62 H HA -0.122 4.434 4.556 0.000 0.000 0.299 62 H C 2.313 177.522 175.328 -0.199 0.000 1.090 62 H CA 2.039 57.915 56.048 -0.286 0.000 1.332 62 H CB -0.245 29.445 29.762 -0.120 0.000 1.386 62 H HN 0.402 nan 8.280 nan 0.000 0.516 63 L N 0.277 121.476 121.223 -0.040 0.000 2.156 63 L HA -0.108 4.232 4.340 0.000 0.000 0.208 63 L C 2.542 179.400 176.870 -0.020 0.000 1.095 63 L CA 0.957 55.750 54.840 -0.078 0.000 0.770 63 L CB -0.299 41.676 42.059 -0.139 0.000 0.914 63 L HN 0.265 nan 8.230 nan 0.000 0.439 64 E N 0.859 121.036 120.200 -0.038 0.000 2.072 64 E HA -0.257 4.093 4.350 0.000 0.000 0.191 64 E C 2.204 178.745 176.600 -0.098 0.000 0.985 64 E CA 1.009 57.398 56.400 -0.019 0.000 0.801 64 E CB 0.015 29.696 29.700 -0.031 0.000 0.750 64 E HN 0.267 nan 8.360 nan 0.000 0.452 65 L N 0.212 121.290 121.223 -0.241 0.000 2.093 65 L HA -0.101 4.239 4.340 0.000 0.000 0.208 65 L C 2.138 178.882 176.870 -0.211 0.000 1.085 65 L CA 1.670 56.349 54.840 -0.268 0.000 0.755 65 L CB -0.733 41.068 42.059 -0.431 0.000 0.904 65 L HN 0.300 nan 8.230 nan 0.000 0.435 66 Y N -0.139 120.025 120.300 -0.228 0.000 2.145 66 Y HA -0.287 4.263 4.550 0.000 0.000 0.286 66 Y C 2.384 178.153 175.900 -0.218 0.000 1.145 66 Y CA 2.455 60.448 58.100 -0.178 0.000 1.148 66 Y CB -0.520 37.918 38.460 -0.036 0.000 0.981 66 Y HN 0.173 nan 8.280 nan 0.000 0.507 67 T N -0.421 114.183 114.554 0.084 0.000 2.720 67 T HA -0.212 4.138 4.350 0.000 0.000 0.268 67 T C 2.057 176.695 174.700 -0.104 0.000 1.037 67 T CA 1.700 63.830 62.100 0.049 0.000 1.144 67 T CB -0.520 68.437 68.868 0.148 0.000 0.864 67 T HN 0.361 nan 8.240 nan 0.000 0.444 68 S N 1.349 116.962 115.700 -0.145 0.000 2.387 68 S HA -0.182 4.288 4.470 0.000 0.000 0.230 68 S C 2.183 176.619 174.600 -0.274 0.000 1.035 68 S CA 1.343 59.441 58.200 -0.170 0.000 1.014 68 S CB -0.274 62.826 63.200 -0.167 0.000 0.836 68 S HN 0.619 nan 8.310 nan 0.000 0.466 69 Q N -1.465 118.018 119.800 -0.528 0.000 2.324 69 Q HA 0.177 4.517 4.340 0.000 0.000 0.207 69 Q C -0.050 175.541 176.000 -0.683 0.000 0.928 69 Q CA 0.546 55.892 55.803 -0.762 0.000 0.890 69 Q CB 0.269 28.184 28.738 -1.370 0.000 1.001 69 Q HN 0.590 nan 8.270 nan 0.000 0.517 73 T N 3.172 117.836 114.554 0.183 0.000 2.902 73 T HA 0.421 4.771 4.350 0.000 0.000 0.301 73 T C -1.884 172.925 174.700 0.181 0.000 1.012 73 T CA 0.115 62.325 62.100 0.183 0.000 1.151 73 T CB 0.975 69.960 68.868 0.195 0.000 0.946 73 T HN 0.479 nan 8.240 nan 0.000 0.542 74 P HA 0.267 nan 4.420 nan 0.000 0.286 74 P C -0.298 176.922 177.300 -0.134 0.000 1.261 74 P CA -0.684 62.300 63.100 -0.193 0.000 0.821 74 P CB 0.887 32.164 31.700 -0.706 0.000 1.013 75 S N 0.977 116.609 115.700 -0.112 0.000 2.593 75 S HA 0.085 4.555 4.470 0.000 0.000 0.269 75 S C 1.269 175.825 174.600 -0.073 0.000 1.334 75 S CA -0.073 58.094 58.200 -0.055 0.000 1.015 75 S CB -0.286 62.892 63.200 -0.037 0.000 0.912 75 S HN 0.468 nan 8.310 nan 0.000 0.541 76 T N 0.839 115.398 114.554 0.008 0.000 2.881 76 T HA -0.095 4.255 4.350 0.000 0.000 0.270 76 T C 1.577 176.218 174.700 -0.098 0.000 1.068 76 T CA 1.538 63.669 62.100 0.053 0.000 1.131 76 T CB -0.414 68.575 68.868 0.203 0.000 0.871 76 T HN 0.825 nan 8.240 nan 0.000 0.479 77 E N 0.496 120.621 120.200 -0.124 0.000 2.110 77 E HA -0.142 4.208 4.350 0.000 0.000 0.193 77 E C 2.045 178.437 176.600 -0.346 0.000 0.988 77 E CA 1.157 57.330 56.400 -0.379 0.000 0.804 77 E CB 0.002 29.635 29.700 -0.112 0.000 0.745 77 E HN 0.363 nan 8.360 nan 0.000 0.458 78 T N 0.306 114.717 114.554 -0.238 0.000 2.821 78 T HA -0.062 4.288 4.350 0.000 0.000 0.267 78 T C 1.774 176.325 174.700 -0.250 0.000 1.046 78 T CA 1.072 63.017 62.100 -0.258 0.000 1.139 78 T CB -0.165 68.494 68.868 -0.349 0.000 0.871 78 T HN 0.301 nan 8.240 nan 0.000 0.454 79 A N 1.478 124.176 122.820 -0.204 0.000 1.902 79 A HA 0.135 4.455 4.320 0.000 0.000 0.217 79 A C 2.607 180.212 177.584 0.034 0.000 1.181 79 A CA 1.818 53.803 52.037 -0.087 0.000 0.623 79 A CB -1.058 17.957 19.000 0.024 0.000 0.818 79 A HN 0.497 nan 8.150 nan 0.000 0.443 80 A N -1.004 121.760 122.820 -0.093 0.000 2.019 80 A HA -0.063 4.257 4.320 0.000 0.000 0.219 80 A C 2.415 179.949 177.584 -0.084 0.000 1.164 80 A CA 2.017 53.991 52.037 -0.105 0.000 0.644 80 A CB -0.750 17.906 19.000 -0.573 0.000 0.805 80 A HN 0.531 nan 8.150 nan 0.000 0.449 81 S N -0.750 114.853 115.700 -0.163 0.000 2.387 81 S HA -0.095 4.375 4.470 0.000 0.000 0.226 81 S C 1.889 176.433 174.600 -0.093 0.000 1.026 81 S CA 1.438 59.559 58.200 -0.133 0.000 0.972 81 S CB -0.381 62.725 63.200 -0.157 0.000 0.814 81 S HN 0.298 nan 8.310 nan 0.000 0.477 82 V N 1.189 121.029 119.914 -0.124 0.000 2.307 82 V HA -0.095 4.025 4.120 0.000 0.000 0.245 82 V C 2.054 178.071 176.094 -0.128 0.000 1.045 82 V CA 1.843 64.030 62.300 -0.189 0.000 1.024 82 V CB -0.906 30.745 31.823 -0.286 0.000 0.651 82 V HN 0.467 nan 8.190 nan 0.000 0.449 83 F N 0.758 120.669 119.950 -0.066 0.000 2.095 83 F HA -0.211 4.316 4.527 0.000 0.000 0.298 83 F C 2.521 178.315 175.800 -0.009 0.000 1.104 83 F CA 2.250 60.237 58.000 -0.021 0.000 1.232 83 F CB -0.492 38.501 39.000 -0.011 0.000 0.987 83 F HN 0.041 nan 8.300 nan 0.000 0.475 84 K N 0.531 121.037 120.400 0.176 0.000 2.032 84 K HA -0.268 4.052 4.320 0.000 0.000 0.209 84 K C 2.081 178.741 176.600 0.100 0.000 1.048 84 K CA 1.970 58.318 56.287 0.102 0.000 0.927 84 K CB -0.355 32.152 32.500 0.012 0.000 0.712 84 K HN 0.121 nan 8.250 nan 0.000 0.441 85 E N 0.955 121.180 120.200 0.042 0.000 2.097 85 E HA -0.151 4.199 4.350 0.000 0.000 0.196 85 E C 2.076 178.716 176.600 0.067 0.000 1.000 85 E CA 1.424 57.850 56.400 0.042 0.000 0.804 85 E CB -0.208 29.469 29.700 -0.039 0.000 0.740 85 E HN 0.379 nan 8.360 nan 0.000 0.454 86 L N -0.885 120.363 121.223 0.042 0.000 2.044 86 L HA -0.176 4.164 4.340 0.000 0.000 0.205 86 L C 2.583 179.502 176.870 0.081 0.000 1.075 86 L CA 1.013 55.881 54.840 0.047 0.000 0.747 86 L CB -0.451 41.623 42.059 0.026 0.000 0.903 86 L HN 0.270 nan 8.230 nan 0.000 0.435 87 C N -1.273 118.101 119.300 0.124 0.000 2.446 87 C HA -0.197 4.263 4.460 0.000 0.000 0.277 87 C C 2.737 177.803 174.990 0.127 0.000 1.275 87 C CA 0.435 59.529 59.018 0.127 0.000 1.727 87 C CB -0.685 27.148 27.740 0.155 0.000 2.010 87 C HN 0.502 nan 8.230 nan 0.000 0.486 88 Y N 1.826 122.144 120.300 0.029 0.000 2.130 88 Y HA -0.151 4.399 4.550 0.000 0.000 0.287 88 Y C 2.499 178.407 175.900 0.013 0.000 1.124 88 Y CA 1.952 60.063 58.100 0.018 0.000 1.118 88 Y CB -0.254 38.210 38.460 0.006 0.000 0.994 88 Y HN 0.134 nan 8.280 nan 0.000 0.497 89 E N 0.556 120.752 120.200 -0.007 0.000 2.209 89 E HA -0.165 4.185 4.350 0.000 0.000 0.196 89 E C 0.505 177.038 176.600 -0.112 0.000 0.993 89 E CA 1.259 57.601 56.400 -0.097 0.000 0.819 89 E CB -0.205 29.511 29.700 0.028 0.000 0.745 89 E HN 0.457 nan 8.360 nan 0.000 0.477 90 N N -0.088 118.575 118.700 -0.062 0.000 2.401 90 N HA 0.017 4.757 4.740 0.000 0.000 0.264 90 N C 0.586 176.070 175.510 -0.043 0.000 1.238 90 N CA 0.054 53.078 53.050 -0.044 0.000 0.889 90 N CB 0.616 39.099 38.487 -0.006 0.000 1.196 90 N HN 0.250 nan 8.380 nan 0.000 0.511 91 K N -0.461 119.888 120.400 -0.085 0.000 2.152 91 K HA -0.081 4.239 4.320 0.000 0.000 0.206 91 K C 0.301 176.877 176.600 -0.039 0.000 1.048 91 K CA 0.864 57.117 56.287 -0.056 0.000 0.933 91 K CB 0.089 32.531 32.500 -0.097 0.000 0.721 91 K HN -0.087 nan 8.250 nan 0.000 0.447 95 L N 0.759 121.989 121.223 0.012 0.000 2.370 95 L HA 0.615 4.955 4.340 0.000 0.000 0.266 95 L C -0.274 176.613 176.870 0.029 0.000 1.002 95 L CA -0.424 54.432 54.840 0.026 0.000 0.818 95 L CB 2.379 44.460 42.059 0.037 0.000 1.325 95 L HN -0.171 nan 8.230 nan 0.000 0.418 96 T N 1.707 116.281 114.554 0.035 0.000 3.317 96 T HA 0.610 4.960 4.350 0.000 0.000 0.361 96 T C -0.509 174.216 174.700 0.043 0.000 1.499 96 T CA -0.401 61.720 62.100 0.034 0.000 1.529 96 T CB 0.888 69.773 68.868 0.029 0.000 0.997 96 T HN 0.606 nan 8.240 nan 0.000 0.624 97 A N 1.265 124.116 122.820 0.051 0.000 2.374 97 A HA 0.887 5.207 4.320 0.000 0.000 0.305 97 A C 0.108 177.723 177.584 0.052 0.000 1.053 97 A CA -0.925 51.147 52.037 0.058 0.000 0.726 97 A CB 1.486 20.535 19.000 0.082 0.000 1.229 97 A HN 0.680 nan 8.150 nan 0.000 0.431 98 G N 1.619 110.441 108.800 0.037 0.000 2.728 98 G HA2 0.573 4.533 3.960 0.000 0.000 0.296 98 G HA3 0.573 4.533 3.960 0.000 0.000 0.296 98 G C -0.906 173.992 174.900 -0.003 0.000 1.401 98 G CA -0.225 44.890 45.100 0.025 0.000 1.007 98 G HN 0.615 nan 8.290 nan 0.000 0.527 99 I N 2.892 123.439 120.570 -0.038 0.000 2.474 99 I HA 0.389 4.559 4.170 0.000 0.000 0.294 99 I C -0.480 175.554 176.117 -0.138 0.000 1.005 99 I CA -1.015 60.207 61.300 -0.130 0.000 1.113 99 I CB 2.374 40.195 38.000 -0.299 0.000 1.289 99 I HN 0.140 nan 8.210 nan 0.000 0.436 100 I N 6.678 127.178 120.570 -0.117 0.000 2.321 100 I HA 0.325 4.495 4.170 0.000 0.000 0.291 100 I C -0.178 175.887 176.117 -0.087 0.000 0.998 100 I CA -0.547 60.715 61.300 -0.063 0.000 1.227 100 I CB 1.526 39.518 38.000 -0.013 0.000 1.368 100 I HN 0.150 nan 8.210 nan 0.000 0.466 101 V N 5.828 125.713 119.914 -0.048 0.000 2.435 101 V HA 0.779 4.899 4.120 0.000 0.000 0.290 101 V C 0.261 176.448 176.094 0.155 0.000 1.030 101 V CA -0.591 61.713 62.300 0.007 0.000 0.881 101 V CB 1.581 33.402 31.823 -0.003 0.000 0.983 101 V HN 0.865 nan 8.190 nan 0.000 0.445 102 A N 3.512 126.445 122.820 0.189 0.000 2.402 102 A HA 0.901 5.221 4.320 0.000 0.000 0.291 102 A C -0.132 177.604 177.584 0.253 0.000 1.051 102 A CA 0.003 52.164 52.037 0.206 0.000 0.716 102 A CB 1.580 20.680 19.000 0.167 0.000 1.223 102 A HN 1.131 nan 8.150 nan 0.000 0.425 103 G N -0.073 108.873 108.800 0.243 0.000 2.605 103 G HA2 0.574 4.534 3.960 0.000 0.000 0.296 103 G HA3 0.574 4.534 3.960 0.000 0.000 0.296 103 G C -1.832 173.207 174.900 0.231 0.000 1.304 103 G CA -0.575 44.681 45.100 0.260 0.000 0.941 103 G HN 0.949 nan 8.290 nan 0.000 0.475 104 Y N 0.849 121.228 120.300 0.131 0.000 2.326 104 Y HA 0.518 5.068 4.550 0.000 0.000 0.331 104 Y C 0.087 176.039 175.900 0.087 0.000 0.962 104 Y CA -0.577 57.571 58.100 0.079 0.000 1.167 104 Y CB 2.134 40.622 38.460 0.048 0.000 1.148 104 Y HN 0.708 nan 8.280 nan 0.000 0.463 105 D N 1.494 121.524 120.400 -0.616 0.000 3.180 105 D HA 0.118 4.758 4.640 0.000 0.000 0.226 105 D C 0.345 176.210 176.300 -0.725 0.000 1.252 105 D CA 0.716 54.470 54.000 -0.411 0.000 1.287 105 D CB 0.361 41.039 40.800 -0.204 0.000 0.919 105 D HN 0.656 nan 8.370 nan 0.000 0.186 106 N N 0.700 119.321 118.700 -0.132 0.000 2.602 106 N HA -0.358 4.382 4.740 0.000 0.000 0.242 106 N C 0.524 175.929 175.510 -0.174 0.000 1.200 106 N CA 1.563 54.544 53.050 -0.115 0.000 0.848 106 N CB -0.623 37.823 38.487 -0.069 0.000 1.195 106 N HN 0.541 nan 8.380 nan 0.000 0.585 107 K N -1.002 119.204 120.400 -0.323 0.000 1.844 107 K HA -0.250 4.070 4.320 0.000 0.000 0.160 107 K C 0.441 176.851 176.600 -0.317 0.000 1.448 107 K CA 1.963 58.026 56.287 -0.373 0.000 0.446 107 K CB -1.498 30.946 32.500 -0.093 0.000 0.635 107 K HN 0.292 nan 8.250 nan 0.000 0.848 108 G N 1.065 109.837 108.800 -0.046 0.000 2.377 108 G HA2 0.518 4.478 3.960 0.000 0.000 0.299 108 G HA3 0.518 4.478 3.960 0.000 0.000 0.299 108 G C -1.134 173.772 174.900 0.010 0.000 1.150 108 G CA -0.274 44.852 45.100 0.043 0.000 0.847 108 G HN 0.451 nan 8.290 nan 0.000 0.501 109 E N -0.068 120.155 120.200 0.038 0.000 2.356 109 E HA 0.480 4.830 4.350 0.000 0.000 0.275 109 E C -1.419 175.167 176.600 -0.023 0.000 0.904 109 E CA -0.732 55.650 56.400 -0.029 0.000 0.757 109 E CB 3.107 32.808 29.700 0.002 0.000 1.232 109 E HN 0.255 nan 8.360 nan 0.000 0.442 110 V N 2.811 122.613 119.914 -0.186 0.000 2.531 110 V HA 0.425 4.545 4.120 0.000 0.000 0.301 110 V C -1.491 174.412 176.094 -0.318 0.000 1.034 110 V CA -0.719 61.510 62.300 -0.118 0.000 0.865 110 V CB 0.985 32.783 31.823 -0.041 0.000 0.995 110 V HN 0.570 nan 8.190 nan 0.000 0.424 111 Y N 1.589 121.893 120.300 0.007 0.000 2.462 111 Y HA 0.656 5.206 4.550 0.000 0.000 0.346 111 Y C 0.356 176.247 175.900 -0.016 0.000 0.976 111 Y CA -0.643 57.456 58.100 -0.001 0.000 1.044 111 Y CB 2.435 40.892 38.460 -0.004 0.000 1.230 111 Y HN 0.507 nan 8.280 nan 0.000 0.455 112 T N 3.956 118.602 114.554 0.154 0.000 2.812 112 T HA 0.643 4.993 4.350 0.000 0.000 0.282 112 T C -1.226 173.561 174.700 0.146 0.000 0.990 112 T CA -0.469 61.689 62.100 0.096 0.000 0.960 112 T CB 0.153 69.048 68.868 0.045 0.000 0.948 112 T HN 0.404 nan 8.240 nan 0.000 0.438 113 I N 9.010 129.627 120.570 0.078 0.000 2.388 113 I HA 0.356 4.526 4.170 0.000 0.000 0.281 113 I C -1.923 174.247 176.117 0.088 0.000 1.046 113 I CA -2.149 59.205 61.300 0.091 0.000 1.187 113 I CB 1.419 39.450 38.000 0.051 0.000 1.351 113 I HN 0.432 nan 8.210 nan 0.000 0.472 114 P HA 0.145 nan 4.420 nan 0.000 0.286 114 P C 1.174 178.525 177.300 0.085 0.000 1.293 114 P CA -0.533 62.618 63.100 0.086 0.000 0.770 114 P CB 1.161 32.908 31.700 0.079 0.000 1.206 115 L N 0.675 121.936 121.223 0.064 0.000 2.010 115 L HA -0.211 4.129 4.340 0.000 0.000 0.219 115 L C 2.805 179.721 176.870 0.077 0.000 1.077 115 L CA 2.908 57.784 54.840 0.061 0.000 0.773 115 L CB -2.136 39.948 42.059 0.043 0.000 0.892 115 L HN 0.624 nan 8.230 nan 0.000 0.436 116 G N -2.286 106.569 108.800 0.092 0.000 2.450 116 G HA2 0.042 4.002 3.960 0.000 0.000 0.220 116 G HA3 0.042 4.002 3.960 0.000 0.000 0.220 116 G C 1.214 176.218 174.900 0.173 0.000 1.130 116 G CA 1.053 46.223 45.100 0.117 0.000 0.760 116 G HN 0.862 nan 8.290 nan 0.000 0.557 117 G N -1.134 107.768 108.800 0.170 0.000 2.159 117 G HA2 -0.056 3.904 3.960 0.000 0.000 0.170 117 G HA3 -0.056 3.904 3.960 0.000 0.000 0.170 117 G C 0.449 175.431 174.900 0.137 0.000 1.007 117 G CA 0.683 45.904 45.100 0.203 0.000 0.672 117 G HN 1.430 nan 8.290 nan 0.000 0.507 118 S N -0.771 114.988 115.700 0.097 0.000 2.632 118 S HA 0.788 5.258 4.470 0.000 0.000 0.267 118 S C 0.171 174.697 174.600 -0.123 0.000 1.276 118 S CA -0.051 58.126 58.200 -0.040 0.000 0.998 118 S CB 2.460 65.682 63.200 0.037 0.000 0.953 118 S HN 1.271 nan 8.310 nan 0.000 0.547 119 V N 1.782 121.491 119.914 -0.343 0.000 2.604 119 V HA 0.548 4.668 4.120 0.000 0.000 0.305 119 V C -0.734 175.039 176.094 -0.535 0.000 1.043 119 V CA -0.712 61.434 62.300 -0.256 0.000 0.888 119 V CB 1.357 33.114 31.823 -0.110 0.000 0.995 119 V HN 0.977 nan 8.190 nan 0.000 0.429 120 H N 2.601 121.719 119.070 0.082 0.000 2.840 120 H HA 0.419 4.975 4.556 0.000 0.000 0.340 120 H C -0.806 174.541 175.328 0.031 0.000 1.004 120 H CA -0.718 55.356 56.048 0.043 0.000 1.288 120 H CB 2.577 32.337 29.762 -0.003 0.000 1.607 120 H HN 0.646 nan 8.280 nan 0.000 0.522 121 K N 4.196 124.631 120.400 0.059 0.000 2.201 121 K HA 0.550 4.870 4.320 0.000 0.000 0.278 121 K C -1.018 175.491 176.600 -0.152 0.000 1.027 121 K CA -0.339 55.825 56.287 -0.204 0.000 0.909 121 K CB 0.657 33.004 32.500 -0.255 0.000 1.062 121 K HN 0.471 nan 8.250 nan 0.000 0.465 122 L N 4.560 125.657 121.223 -0.209 0.000 2.479 122 L HA 0.372 4.712 4.340 0.000 0.000 0.255 122 L C -2.035 174.750 176.870 -0.141 0.000 1.026 122 L CA -2.183 52.559 54.840 -0.163 0.000 0.842 122 L CB 2.130 44.064 42.059 -0.208 0.000 1.444 122 L HN 0.480 nan 8.230 nan 0.000 0.409 123 P HA -0.082 nan 4.420 nan 0.000 0.217 123 P C -1.202 176.103 177.300 0.008 0.000 1.150 123 P CA 1.313 64.432 63.100 0.030 0.000 0.832 123 P CB 0.121 31.903 31.700 0.137 0.000 0.787 124 Y N -3.951 116.144 120.300 -0.341 0.000 2.677 124 Y HA 0.739 5.289 4.550 0.000 0.000 0.334 124 Y C -1.990 173.782 175.900 -0.212 0.000 1.196 124 Y CA -1.910 56.023 58.100 -0.279 0.000 1.059 124 Y CB 0.560 38.746 38.460 -0.457 0.000 1.315 124 Y HN -0.136 nan 8.280 nan 0.000 0.455 125 A N 2.724 125.394 122.820 -0.251 0.000 2.549 125 A HA 0.813 5.133 4.320 0.000 0.000 0.297 125 A C -1.436 176.061 177.584 -0.145 0.000 1.061 125 A CA -0.630 51.216 52.037 -0.319 0.000 0.690 125 A CB 1.252 20.142 19.000 -0.182 0.000 1.287 125 A HN 1.272 nan 8.150 nan 0.000 0.402 126 I N -1.264 119.182 120.570 -0.206 0.000 2.740 126 I HA 0.999 5.169 4.170 0.000 0.000 0.303 126 I C -0.174 175.870 176.117 -0.122 0.000 1.044 126 I CA -0.952 60.261 61.300 -0.145 0.000 1.064 126 I CB 2.157 40.022 38.000 -0.224 0.000 1.249 126 I HN 1.114 nan 8.210 nan 0.000 0.433 127 A N 2.885 125.671 122.820 -0.058 0.000 2.564 127 A HA 0.954 5.274 4.320 0.000 0.000 0.291 127 A C -0.271 177.318 177.584 0.009 0.000 1.102 127 A CA -0.294 51.736 52.037 -0.012 0.000 0.660 127 A CB 0.821 19.816 19.000 -0.007 0.000 1.283 127 A HN 2.319 nan 8.150 nan 0.000 0.430 128 G N -0.879 107.935 108.800 0.023 0.000 2.663 128 G HA2 0.324 4.284 3.960 0.000 0.000 0.686 128 G HA3 0.324 4.284 3.960 0.000 0.000 0.686 128 G C 0.784 175.705 174.900 0.035 0.000 1.246 128 G CA 0.409 45.527 45.100 0.030 0.000 0.795 128 G HN 2.281 nan 8.290 nan 0.000 0.627 129 S N -0.297 115.428 115.700 0.042 0.000 2.372 129 S HA -0.109 4.361 4.470 0.000 0.000 0.227 129 S C 2.629 177.261 174.600 0.053 0.000 1.044 129 S CA 2.444 60.670 58.200 0.043 0.000 1.050 129 S CB -0.806 62.440 63.200 0.076 0.000 0.901 129 S HN 2.307 nan 8.310 nan 0.000 0.447 130 G N 1.521 110.400 108.800 0.132 0.000 2.509 130 G HA2 -0.082 3.878 3.960 0.000 0.000 0.218 130 G HA3 -0.082 3.878 3.960 0.000 0.000 0.218 130 G C 1.638 176.645 174.900 0.179 0.000 1.124 130 G CA 1.036 46.289 45.100 0.256 0.000 0.776 130 G HN 0.797 nan 8.290 nan 0.000 0.547 131 S N 1.239 116.980 115.700 0.068 0.000 2.399 131 S HA -0.220 4.250 4.470 0.000 0.000 0.231 131 S C 2.460 177.126 174.600 0.110 0.000 1.022 131 S CA 2.133 60.356 58.200 0.038 0.000 0.983 131 S CB -1.166 62.031 63.200 -0.006 0.000 0.803 131 S HN 0.542 nan 8.310 nan 0.000 0.480 132 T N -0.169 114.393 114.554 0.014 0.000 2.737 132 T HA -0.130 4.220 4.350 0.000 0.000 0.269 132 T C 1.349 176.022 174.700 -0.045 0.000 1.040 132 T CA 1.332 63.407 62.100 -0.042 0.000 1.142 132 T CB -1.043 67.534 68.868 -0.486 0.000 0.861 132 T HN 0.409 nan 8.240 nan 0.000 0.456 133 F N 1.939 121.992 119.950 0.172 0.000 2.604 133 F HA 0.323 4.850 4.527 0.000 0.000 0.298 133 F C 1.901 177.788 175.800 0.146 0.000 1.131 133 F CA -0.323 57.743 58.000 0.111 0.000 1.457 133 F CB -0.556 38.512 39.000 0.113 0.000 1.095 133 F HN 0.374 nan 8.300 nan 0.000 0.574 134 I N -5.222 115.524 120.570 0.294 0.000 3.927 134 I HA 0.171 4.341 4.170 0.000 0.000 0.332 134 I C 1.246 177.489 176.117 0.211 0.000 1.485 134 I CA -0.179 61.266 61.300 0.241 0.000 1.131 134 I CB -0.762 37.325 38.000 0.144 0.000 1.092 134 I HN -0.106 nan 8.210 nan 0.000 0.410 135 Y N 2.632 123.019 120.300 0.144 0.000 2.114 135 Y HA -0.057 4.493 4.550 0.000 0.000 0.284 135 Y C 2.712 178.709 175.900 0.162 0.000 1.143 135 Y CA 2.377 60.553 58.100 0.127 0.000 1.135 135 Y CB -0.483 38.005 38.460 0.048 0.000 0.980 135 Y HN 0.305 nan 8.280 nan 0.000 0.499 136 G N -1.301 107.687 108.800 0.313 0.000 2.459 136 G HA2 -0.363 3.597 3.960 0.000 0.000 0.217 136 G HA3 -0.363 3.597 3.960 0.000 0.000 0.217 136 G C 1.552 176.593 174.900 0.236 0.000 1.183 136 G CA 1.133 46.372 45.100 0.231 0.000 0.776 136 G HN 0.474 nan 8.290 nan 0.000 0.552 137 Y N 0.915 121.313 120.300 0.163 0.000 2.097 137 Y HA -0.248 4.302 4.550 0.000 0.000 0.282 137 Y C 2.971 178.998 175.900 0.211 0.000 1.152 137 Y CA 1.788 59.986 58.100 0.163 0.000 1.136 137 Y CB -0.560 37.991 38.460 0.151 0.000 0.975 137 Y HN 0.260 nan 8.280 nan 0.000 0.498 138 C N -0.031 119.485 119.300 0.360 0.000 2.425 138 C HA -0.153 4.307 4.460 0.000 0.000 0.277 138 C C 2.449 177.631 174.990 0.319 0.000 1.280 138 C CA 1.405 60.666 59.018 0.406 0.000 1.744 138 C CB -1.221 26.766 27.740 0.412 0.000 1.989 138 C HN 0.682 nan 8.230 nan 0.000 0.491 139 D N 0.545 121.107 120.400 0.270 0.000 2.144 139 D HA -0.109 4.531 4.640 0.000 0.000 0.200 139 D C 2.215 178.588 176.300 0.121 0.000 0.978 139 D CA 1.110 55.254 54.000 0.239 0.000 0.833 139 D CB 0.010 40.935 40.800 0.207 0.000 0.961 139 D HN 0.269 nan 8.370 nan 0.000 0.470 140 K N -0.164 120.261 120.400 0.041 0.000 2.305 140 K HA 0.047 4.367 4.320 0.000 0.000 0.199 140 K C 0.985 177.505 176.600 -0.134 0.000 1.047 140 K CA 0.601 56.860 56.287 -0.046 0.000 0.976 140 K CB -0.044 32.416 32.500 -0.065 0.000 0.765 140 K HN 0.208 nan 8.250 nan 0.000 0.474 141 N N -0.511 118.080 118.700 -0.182 0.000 2.220 141 N HA 0.039 4.779 4.740 0.000 0.000 0.195 141 N C -0.302 174.953 175.510 -0.425 0.000 1.123 141 N CA -0.251 52.647 53.050 -0.254 0.000 0.874 141 N CB 0.256 38.570 38.487 -0.288 0.000 0.995 141 N HN -0.010 nan 8.380 nan 0.000 0.498 142 F N 2.108 121.705 119.950 -0.589 0.000 2.427 142 F HA 0.395 4.922 4.527 0.000 0.000 0.352 142 F C -0.004 175.495 175.800 -0.502 0.000 1.100 142 F CA -0.548 56.894 58.000 -0.930 0.000 1.191 142 F CB 0.483 38.876 39.000 -1.012 0.000 1.128 142 F HN -0.227 nan 8.300 nan 0.000 0.533 143 R N 4.403 123.965 120.500 -1.564 0.000 2.628 143 R HA 0.258 4.598 4.340 0.000 0.000 0.288 143 R C -0.977 174.515 176.300 -1.347 0.000 0.980 143 R CA -1.041 54.397 56.100 -1.102 0.000 0.891 143 R CB 2.001 31.944 30.300 -0.594 0.000 1.188 143 R HN 0.671 nan 8.270 nan 0.000 0.450 144 E N 1.029 120.750 120.200 -0.800 0.000 2.383 144 E HA 0.038 4.388 4.350 0.000 0.000 0.264 144 E C -0.363 176.105 176.600 -0.221 0.000 1.050 144 E CA 0.205 56.372 56.400 -0.387 0.000 0.896 144 E CB 0.386 30.029 29.700 -0.095 0.000 0.982 144 E HN 0.574 nan 8.360 nan 0.000 0.424 145 N N 1.272 119.932 118.700 -0.067 0.000 2.776 145 N HA -0.213 4.527 4.740 0.000 0.000 0.249 145 N C -0.662 174.854 175.510 0.010 0.000 1.111 145 N CA -0.013 53.038 53.050 0.001 0.000 0.711 145 N CB -0.972 37.502 38.487 -0.022 0.000 1.065 145 N HN 0.404 nan 8.380 nan 0.000 0.556 146 M N 0.412 120.002 119.600 -0.017 0.000 2.167 146 M HA 0.118 4.598 4.480 0.000 0.000 0.300 146 M C 1.197 177.543 176.300 0.077 0.000 1.171 146 M CA 0.138 55.408 55.300 -0.050 0.000 1.171 146 M CB 0.406 32.912 32.600 -0.157 0.000 1.396 146 M HN 0.246 nan 8.290 nan 0.000 0.466 147 S N 0.004 115.693 115.700 -0.019 0.000 2.632 147 S HA 0.228 4.698 4.470 0.000 0.000 0.271 147 S C 0.766 175.211 174.600 -0.259 0.000 1.260 147 S CA -0.863 57.337 58.200 -0.000 0.000 1.010 147 S CB 1.394 64.582 63.200 -0.019 0.000 0.965 147 S HN 0.820 nan 8.310 nan 0.000 0.534 148 K N 1.257 121.483 120.400 -0.290 0.000 2.034 148 K HA -0.280 4.040 4.320 0.000 0.000 0.214 148 K C 1.705 178.085 176.600 -0.366 0.000 1.051 148 K CA 2.387 58.316 56.287 -0.596 0.000 0.931 148 K CB -0.554 31.836 32.500 -0.184 0.000 0.715 148 K HN 0.824 nan 8.250 nan 0.000 0.446 149 E N 0.548 120.640 120.200 -0.180 0.000 2.085 149 E HA -0.201 4.149 4.350 0.000 0.000 0.194 149 E C 2.030 178.568 176.600 -0.104 0.000 0.994 149 E CA 1.784 58.116 56.400 -0.113 0.000 0.801 149 E CB -0.074 29.588 29.700 -0.064 0.000 0.743 149 E HN 0.482 nan 8.360 nan 0.000 0.453 150 E N 0.278 120.406 120.200 -0.121 0.000 2.072 150 E HA -0.138 4.212 4.350 0.000 0.000 0.191 150 E C 2.140 178.699 176.600 -0.069 0.000 0.985 150 E CA 1.536 57.881 56.400 -0.092 0.000 0.801 150 E CB -0.114 29.518 29.700 -0.113 0.000 0.750 150 E HN 0.216 nan 8.360 nan 0.000 0.452 151 T N 0.981 115.434 114.554 -0.167 0.000 2.708 151 T HA -0.131 4.219 4.350 0.000 0.000 0.266 151 T C 2.123 176.819 174.700 -0.007 0.000 1.037 151 T CA 1.030 63.071 62.100 -0.099 0.000 1.146 151 T CB -0.273 68.364 68.868 -0.384 0.000 0.865 151 T HN -0.029 nan 8.240 nan 0.000 0.435 152 V N 2.041 121.894 119.914 -0.102 0.000 2.469 152 V HA -0.191 3.929 4.120 0.000 0.000 0.251 152 V C 2.325 178.441 176.094 0.037 0.000 1.064 152 V CA 1.746 64.020 62.300 -0.043 0.000 1.066 152 V CB -0.564 31.216 31.823 -0.071 0.000 0.667 152 V HN 0.432 nan 8.190 nan 0.000 0.461 153 D N -0.781 119.661 120.400 0.070 0.000 2.117 153 D HA -0.141 4.499 4.640 0.000 0.000 0.198 153 D C 1.856 178.322 176.300 0.278 0.000 0.982 153 D CA 1.093 55.195 54.000 0.170 0.000 0.828 153 D CB -0.267 40.594 40.800 0.102 0.000 0.967 153 D HN 0.443 nan 8.370 nan 0.000 0.464 154 F N 1.516 121.498 119.950 0.053 0.000 2.075 154 F HA -0.134 4.393 4.527 0.000 0.000 0.297 154 F C 2.153 178.037 175.800 0.141 0.000 1.113 154 F CA 1.137 59.190 58.000 0.087 0.000 1.218 154 F CB -0.546 38.466 39.000 0.019 0.000 0.984 154 F HN -0.135 nan 8.300 nan 0.000 0.472 155 I N 0.317 120.857 120.570 -0.050 0.000 2.226 155 I HA -0.311 3.859 4.170 0.000 0.000 0.245 155 I C 2.536 178.589 176.117 -0.107 0.000 1.100 155 I CA 1.741 62.940 61.300 -0.168 0.000 1.374 155 I CB -0.535 37.444 38.000 -0.035 0.000 1.057 155 I HN 0.126 nan 8.210 nan 0.000 0.413 156 K N 0.191 120.581 120.400 -0.018 0.000 2.063 156 K HA -0.249 4.071 4.320 0.000 0.000 0.208 156 K C 2.122 178.658 176.600 -0.107 0.000 1.048 156 K CA 1.799 58.057 56.287 -0.049 0.000 0.928 156 K CB -0.095 32.392 32.500 -0.023 0.000 0.713 156 K HN 0.321 nan 8.250 nan 0.000 0.442 157 H N -0.461 118.558 119.070 -0.086 0.000 2.299 157 H HA 0.018 4.574 4.556 0.000 0.000 0.302 157 H C 2.271 177.439 175.328 -0.265 0.000 1.078 157 H CA 1.882 57.857 56.048 -0.123 0.000 1.323 157 H CB -0.228 29.543 29.762 0.015 0.000 1.381 157 H HN 0.142 nan 8.280 nan 0.000 0.498 158 S N 0.351 115.961 115.700 -0.150 0.000 2.359 158 S HA -0.173 4.297 4.470 0.000 0.000 0.223 158 S C 2.258 176.755 174.600 -0.172 0.000 1.039 158 S CA 1.396 59.453 58.200 -0.238 0.000 1.042 158 S CB -0.438 62.559 63.200 -0.338 0.000 0.915 158 S HN 0.255 nan 8.310 nan 0.000 0.439 159 L N 1.674 122.810 121.223 -0.146 0.000 2.093 159 L HA -0.107 4.233 4.340 0.000 0.000 0.208 159 L C 2.794 179.601 176.870 -0.105 0.000 1.085 159 L CA 1.389 56.171 54.840 -0.096 0.000 0.755 159 L CB -0.914 41.096 42.059 -0.082 0.000 0.904 159 L HN 0.463 nan 8.230 nan 0.000 0.435 160 S N -0.947 114.662 115.700 -0.152 0.000 2.400 160 S HA -0.234 4.236 4.470 0.000 0.000 0.232 160 S C 1.951 176.444 174.600 -0.180 0.000 1.025 160 S CA 0.936 59.030 58.200 -0.177 0.000 0.993 160 S CB -0.242 62.817 63.200 -0.235 0.000 0.808 160 S HN 0.403 nan 8.310 nan 0.000 0.478 161 Q N 1.258 120.959 119.800 -0.166 0.000 2.049 161 Q HA 0.184 4.524 4.340 0.000 0.000 0.198 161 Q C 2.730 178.749 176.000 0.031 0.000 0.971 161 Q CA 1.529 57.272 55.803 -0.100 0.000 0.833 161 Q CB -1.033 27.642 28.738 -0.105 0.000 0.896 161 Q HN 0.692 nan 8.270 nan 0.000 0.434 162 A N 1.018 123.879 122.820 0.067 0.000 1.892 162 A HA -0.201 4.119 4.320 0.000 0.000 0.218 162 A C 2.181 179.824 177.584 0.098 0.000 1.188 162 A CA 1.554 53.696 52.037 0.175 0.000 0.631 162 A CB -0.853 18.218 19.000 0.118 0.000 0.822 162 A HN 0.332 nan 8.150 nan 0.000 0.447 163 I N -0.535 120.029 120.570 -0.011 0.000 2.361 163 I HA -0.259 3.911 4.170 0.000 0.000 0.251 163 I C 2.467 178.501 176.117 -0.139 0.000 1.133 163 I CA 1.828 63.094 61.300 -0.056 0.000 1.413 163 I CB -0.140 37.809 38.000 -0.084 0.000 1.073 163 I HN 0.389 nan 8.210 nan 0.000 0.424 164 K N 0.175 120.424 120.400 -0.251 0.000 2.097 164 K HA -0.192 4.128 4.320 0.000 0.000 0.206 164 K C 1.811 178.034 176.600 -0.629 0.000 1.049 164 K CA 1.702 57.682 56.287 -0.511 0.000 0.933 164 K CB -0.115 31.934 32.500 -0.752 0.000 0.717 164 K HN 0.336 nan 8.250 nan 0.000 0.442 165 W N 0.333 121.480 121.300 -0.254 0.000 2.735 165 W HA 0.119 4.779 4.660 0.000 0.000 0.264 165 W C 0.122 176.357 176.519 -0.472 0.000 1.233 165 W CA -0.719 56.332 57.345 -0.489 0.000 1.408 165 W CB 0.301 29.215 29.460 -0.909 0.000 1.038 165 W HN 0.012 nan 8.180 nan 0.000 0.603 166 D N -0.357 120.049 120.400 0.011 0.000 2.317 166 D HA 0.238 4.878 4.640 0.000 0.000 0.234 166 D C 1.383 177.736 176.300 0.088 0.000 1.112 166 D CA 0.026 54.136 54.000 0.183 0.000 0.840 166 D CB 1.481 42.520 40.800 0.398 0.000 1.078 166 D HN 0.057 nan 8.370 nan 0.000 0.486 167 G N 2.052 110.898 108.800 0.075 0.000 2.598 167 G HA2 -0.157 3.803 3.960 0.000 0.000 0.215 167 G HA3 -0.157 3.803 3.960 0.000 0.000 0.215 167 G C 1.194 176.117 174.900 0.039 0.000 1.131 167 G CA 0.110 45.231 45.100 0.036 0.000 0.785 167 G HN 0.491 nan 8.290 nan 0.000 0.539 168 S N 0.080 115.822 115.700 0.069 0.000 2.603 168 S HA 0.208 4.678 4.470 0.000 0.000 0.220 168 S C 0.900 175.524 174.600 0.041 0.000 0.967 168 S CA -0.076 58.156 58.200 0.054 0.000 0.920 168 S CB 0.222 63.465 63.200 0.072 0.000 0.773 168 S HN 0.251 nan 8.310 nan 0.000 0.529 169 S N -0.057 115.668 115.700 0.042 0.000 2.648 169 S HA 0.881 5.351 4.470 0.000 0.000 0.305 169 S C 0.308 174.903 174.600 -0.008 0.000 1.094 169 S CA -0.398 57.816 58.200 0.024 0.000 0.983 169 S CB 2.034 65.262 63.200 0.048 0.000 1.101 169 S HN 0.529 nan 8.310 nan 0.000 0.514 170 G N -0.704 108.083 108.800 -0.022 0.000 2.352 170 G HA2 0.537 4.497 3.960 0.000 0.000 0.283 170 G HA3 0.537 4.497 3.960 0.000 0.000 0.283 170 G C -0.008 174.866 174.900 -0.043 0.000 1.308 170 G CA 0.243 45.317 45.100 -0.043 0.000 0.892 170 G HN 1.727 nan 8.290 nan 0.000 0.504 171 G N -1.814 106.956 108.800 -0.051 0.000 2.509 171 G HA2 0.290 4.250 3.960 0.000 0.000 0.256 171 G HA3 0.290 4.250 3.960 0.000 0.000 0.256 171 G C 0.802 175.675 174.900 -0.046 0.000 1.152 171 G CA 1.679 46.752 45.100 -0.046 0.000 0.951 171 G HN 2.386 nan 8.290 nan 0.000 0.559 172 V N -0.916 118.977 119.914 -0.036 0.000 2.966 172 V HA 0.828 4.948 4.120 0.000 0.000 0.317 172 V C 0.753 176.826 176.094 -0.034 0.000 1.070 172 V CA -1.079 61.199 62.300 -0.036 0.000 1.008 172 V CB 1.679 33.486 31.823 -0.027 0.000 1.070 172 V HN 0.918 nan 8.190 nan 0.000 0.457 173 I N 2.373 122.920 120.570 -0.039 0.000 2.330 173 I HA 0.522 4.692 4.170 0.000 0.000 0.289 173 I C 0.246 176.346 176.117 -0.027 0.000 1.001 173 I CA -0.431 60.847 61.300 -0.037 0.000 1.193 173 I CB 1.287 39.255 38.000 -0.053 0.000 1.345 173 I HN 0.671 nan 8.210 nan 0.000 0.461 174 R N 6.686 127.178 120.500 -0.014 0.000 2.474 174 R HA 0.771 5.111 4.340 0.000 0.000 0.295 174 R C -0.754 175.536 176.300 -0.016 0.000 0.980 174 R CA -0.636 55.459 56.100 -0.008 0.000 0.934 174 R CB 2.190 32.499 30.300 0.015 0.000 1.101 174 R HN 0.539 nan 8.270 nan 0.000 0.469 175 M N 1.308 120.888 119.600 -0.034 0.000 2.593 175 M HA 0.477 4.957 4.480 0.000 0.000 0.290 175 M C -1.351 174.884 176.300 -0.107 0.000 1.244 175 M CA -1.075 54.194 55.300 -0.053 0.000 0.857 175 M CB 2.956 35.527 32.600 -0.049 0.000 1.738 175 M HN 0.230 nan 8.290 nan 0.000 0.461 176 V N 2.242 122.063 119.914 -0.155 0.000 2.569 176 V HA 0.431 4.551 4.120 0.000 0.000 0.301 176 V C -0.905 175.054 176.094 -0.225 0.000 1.044 176 V CA -0.802 61.311 62.300 -0.312 0.000 0.874 176 V CB 2.124 33.570 31.823 -0.628 0.000 1.002 176 V HN 0.616 nan 8.190 nan 0.000 0.424 177 V N 6.207 126.010 119.914 -0.185 0.000 2.370 177 V HA 0.486 4.606 4.120 0.000 0.000 0.279 177 V C -0.517 175.514 176.094 -0.106 0.000 1.029 177 V CA -0.555 61.703 62.300 -0.069 0.000 0.870 177 V CB 1.421 33.231 31.823 -0.023 0.000 0.984 177 V HN 0.539 nan 8.190 nan 0.000 0.451 178 L N 6.081 127.279 121.223 -0.042 0.000 2.318 178 L HA 0.723 5.063 4.340 0.000 0.000 0.277 178 L C 0.360 177.103 176.870 -0.212 0.000 1.008 178 L CA 0.377 55.173 54.840 -0.072 0.000 0.846 178 L CB 1.427 43.509 42.059 0.039 0.000 1.220 178 L HN 0.990 nan 8.230 nan 0.000 0.423 179 T N -1.177 113.101 114.554 -0.461 0.000 2.778 179 T HA 0.678 5.028 4.350 0.000 0.000 0.293 179 T C 0.982 175.023 174.700 -1.098 0.000 1.144 179 T CA -0.110 61.403 62.100 -0.977 0.000 1.010 179 T CB 1.337 69.948 68.868 -0.429 0.000 1.325 179 T HN 0.270 nan 8.240 nan 0.000 0.515 180 A N 0.341 122.549 122.820 -1.019 0.000 2.019 180 A HA 0.446 4.766 4.320 0.000 0.000 0.219 180 A C 1.657 179.154 177.584 -0.145 0.000 1.164 180 A CA 1.300 53.160 52.037 -0.296 0.000 0.644 180 A CB -1.504 17.497 19.000 0.003 0.000 0.805 180 A HN 1.399 nan 8.150 nan 0.000 0.449 184 V N 0.879 120.777 119.914 -0.026 0.000 2.588 184 V HA 0.704 4.824 4.120 0.000 0.000 0.304 184 V C -0.603 175.448 176.094 -0.073 0.000 1.042 184 V CA -0.563 61.699 62.300 -0.064 0.000 0.877 184 V CB 1.606 33.431 31.823 0.003 0.000 0.996 184 V HN 0.777 nan 8.190 nan 0.000 0.425 185 E N 3.891 124.019 120.200 -0.119 0.000 2.234 185 E HA 0.479 4.829 4.350 0.000 0.000 0.266 185 E C -0.981 175.542 176.600 -0.128 0.000 0.877 185 E CA -0.922 55.423 56.400 -0.091 0.000 0.758 185 E CB 1.599 31.261 29.700 -0.064 0.000 1.170 185 E HN 0.489 nan 8.360 nan 0.000 0.415 186 R N 4.108 124.554 120.500 -0.089 0.000 2.297 186 R HA 0.494 4.834 4.340 0.000 0.000 0.308 186 R C -0.381 175.886 176.300 -0.056 0.000 1.029 186 R CA -0.295 55.756 56.100 -0.082 0.000 0.929 186 R CB 0.707 30.989 30.300 -0.030 0.000 1.046 186 R HN 0.559 nan 8.270 nan 0.000 0.461 187 L N 0.000 121.188 121.223 -0.058 0.000 2.949 187 L HA 0.000 4.340 4.340 0.000 0.000 0.249 187 L CA 0.000 54.814 54.840 -0.043 0.000 0.813 187 L CB 0.000 42.030 42.059 -0.049 0.000 0.961 187 L HN 0.000 nan 8.230 nan 0.000 0.502