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 3gpw_1_N 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 0.000 174.726 174.700 0.044 0.000 1.109 1 T CA 0.000 62.123 62.100 0.039 0.000 1.349 1 T CB 0.000 68.887 68.868 0.032 0.000 0.612 2 S N 2.544 118.265 115.700 0.035 0.000 2.733 2 S HA 0.800 5.270 4.470 -0.000 0.000 0.294 2 S C -0.552 174.057 174.600 0.015 0.000 1.149 2 S CA -0.813 57.405 58.200 0.031 0.000 1.034 2 S CB 0.499 63.722 63.200 0.038 0.000 1.015 2 S HN 0.743 nan 8.310 nan 0.000 0.486 3 I N 0.788 121.364 120.570 0.010 0.000 2.802 3 I HA 0.831 5.001 4.170 -0.000 0.000 0.298 3 I C -0.956 175.163 176.117 0.003 0.000 1.176 3 I CA -1.257 60.049 61.300 0.010 0.000 1.025 3 I CB 2.210 40.221 38.000 0.019 0.000 1.243 3 I HN 0.732 nan 8.210 nan 0.000 0.424 4 M N 3.447 123.056 119.600 0.015 0.000 2.603 4 M HA 0.930 5.410 4.480 -0.000 0.000 0.275 4 M C -2.005 174.335 176.300 0.066 0.000 1.226 4 M CA -0.639 54.680 55.300 0.031 0.000 0.870 4 M CB 2.382 35.000 32.600 0.029 0.000 1.716 4 M HN 0.828 nan 8.290 nan 0.000 0.482 5 A N 1.620 124.498 122.820 0.098 0.000 2.398 5 A HA 0.835 5.155 4.320 -0.000 0.000 0.301 5 A C -1.416 176.290 177.584 0.204 0.000 1.041 5 A CA -0.737 51.377 52.037 0.128 0.000 0.711 5 A CB 1.939 20.998 19.000 0.099 0.000 1.240 5 A HN 0.773 nan 8.150 nan 0.000 0.420 6 V N 2.150 122.217 119.914 0.256 0.000 2.525 6 V HA 0.573 4.693 4.120 -0.000 0.000 0.299 6 V C 0.474 176.799 176.094 0.385 0.000 1.034 6 V CA -0.269 62.246 62.300 0.358 0.000 0.863 6 V CB 1.674 33.764 31.823 0.444 0.000 0.999 6 V HN 1.107 nan 8.190 nan 0.000 0.423 7 T N 2.459 117.234 114.554 0.368 0.000 2.910 7 T HA 0.785 5.135 4.350 -0.000 0.000 0.293 7 T C -0.542 174.433 174.700 0.458 0.000 1.015 7 T CA -0.212 62.093 62.100 0.341 0.000 1.094 7 T CB 1.112 70.105 68.868 0.207 0.000 0.968 7 T HN 0.808 nan 8.240 nan 0.000 0.521 8 F N -1.133 118.893 119.950 0.126 0.000 2.869 8 F HA 0.599 5.126 4.527 -0.000 0.000 0.325 8 F C -0.155 175.678 175.800 0.056 0.000 1.184 8 F CA -1.902 56.139 58.000 0.068 0.000 0.951 8 F CB 1.314 40.339 39.000 0.041 0.000 1.421 8 F HN 0.648 nan 8.300 nan 0.000 0.501 9 K N 2.390 122.829 120.400 0.065 0.000 2.264 9 K HA -0.120 4.200 4.320 -0.000 0.000 0.262 9 K C 0.803 177.228 176.600 -0.293 0.000 1.247 9 K CA 0.069 56.315 56.287 -0.068 0.000 1.248 9 K CB 0.210 32.755 32.500 0.075 0.000 0.825 9 K HN 0.653 nan 8.250 nan 0.000 0.468 10 K N 3.526 123.851 120.400 -0.125 0.000 3.032 10 K HA -0.149 4.171 4.320 -0.000 0.000 0.233 10 K C 0.191 176.737 176.600 -0.091 0.000 0.779 10 K CA 0.992 57.234 56.287 -0.075 0.000 0.962 10 K CB -0.689 31.783 32.500 -0.046 0.000 0.823 10 K HN 0.784 nan 8.250 nan 0.000 0.444 11 G N -1.140 107.095 108.800 -0.941 0.000 3.364 11 G HA2 0.428 4.388 3.960 -0.000 0.000 0.191 11 G HA3 0.428 4.388 3.960 -0.000 0.000 0.191 11 G C -0.891 173.858 174.900 -0.251 0.000 1.352 11 G CA 0.024 44.916 45.100 -0.347 0.000 0.758 11 G HN 0.174 nan 8.290 nan 0.000 0.730 12 V N 0.007 119.992 119.914 0.117 0.000 3.147 12 V HA 0.628 4.748 4.120 -0.000 0.000 0.299 12 V C -1.657 174.672 176.094 0.391 0.000 1.302 12 V CA -0.839 61.681 62.300 0.368 0.000 1.015 12 V CB 2.068 34.031 31.823 0.234 0.000 1.086 12 V HN 0.524 nan 8.190 nan 0.000 0.437 13 I N 5.234 125.994 120.570 0.317 0.000 2.608 13 I HA 0.518 4.688 4.170 -0.000 0.000 0.295 13 I C -1.283 174.894 176.117 0.100 0.000 1.049 13 I CA -0.823 60.564 61.300 0.145 0.000 1.063 13 I CB 1.960 39.990 38.000 0.050 0.000 1.248 13 I HN 0.376 nan 8.210 nan 0.000 0.424 14 L N 3.710 124.953 121.223 0.033 0.000 2.334 14 L HA 0.863 5.203 4.340 -0.000 0.000 0.273 14 L C 0.323 177.203 176.870 0.016 0.000 1.013 14 L CA -0.030 54.834 54.840 0.040 0.000 0.816 14 L CB 1.872 43.956 42.059 0.042 0.000 1.278 14 L HN 0.745 nan 8.230 nan 0.000 0.431 15 G N 0.555 109.371 108.800 0.027 0.000 2.696 15 G HA2 0.893 4.853 3.960 -0.000 0.000 0.295 15 G HA3 0.893 4.853 3.960 -0.000 0.000 0.295 15 G C -1.987 172.921 174.900 0.013 0.000 1.398 15 G CA -0.115 44.990 45.100 0.008 0.000 0.920 15 G HN 0.852 nan 8.290 nan 0.000 0.492 16 A N 0.873 123.697 122.820 0.007 0.000 2.597 16 A HA 0.678 4.998 4.320 -0.000 0.000 0.292 16 A C -1.297 176.288 177.584 0.002 0.000 1.057 16 A CA -0.618 51.426 52.037 0.011 0.000 0.674 16 A CB 1.333 20.352 19.000 0.032 0.000 1.278 16 A HN 0.996 nan 8.150 nan 0.000 0.416 17 D N 0.713 121.114 120.400 0.002 0.000 2.302 17 D HA 0.597 5.237 4.640 -0.000 0.000 0.248 17 D C 0.884 177.184 176.300 0.000 0.000 1.094 17 D CA 0.334 54.329 54.000 -0.007 0.000 0.897 17 D CB 1.570 42.367 40.800 -0.006 0.000 1.200 17 D HN 0.907 nan 8.370 nan 0.000 0.429 18 L N -0.140 121.004 121.223 -0.133 0.000 2.047 18 L HA -0.156 4.184 4.340 -0.000 0.000 0.499 18 L C 0.473 177.316 176.870 -0.046 0.000 0.951 18 L CA 0.451 55.206 54.840 -0.141 0.000 3.296 18 L CB -1.070 40.742 42.059 -0.411 0.000 0.773 18 L HN 0.840 nan 8.230 nan 0.000 0.799 19 R N 0.504 120.996 120.500 -0.013 0.000 8.029 19 R HA 0.191 4.531 4.340 -0.000 0.000 0.243 19 R C -1.485 174.806 176.300 -0.015 0.000 0.840 19 R CA 0.593 56.678 56.100 -0.025 0.000 1.956 19 R CB -0.174 30.109 30.300 -0.029 0.000 1.141 19 R HN 0.414 nan 8.270 nan 0.000 0.963 20 T N 0.926 115.464 114.554 -0.027 0.000 2.841 20 T HA 0.657 5.007 4.350 -0.000 0.000 0.285 20 T C -0.104 174.578 174.700 -0.030 0.000 0.991 20 T CA -0.126 61.967 62.100 -0.011 0.000 0.966 20 T CB 1.813 70.682 68.868 0.001 0.000 0.962 20 T HN 0.661 nan 8.240 nan 0.000 0.438 21 T N -0.901 113.649 114.554 -0.007 0.000 2.932 21 T HA 0.783 5.133 4.350 -0.000 0.000 0.289 21 T C -0.196 174.529 174.700 0.042 0.000 1.039 21 T CA -0.886 61.212 62.100 -0.003 0.000 1.024 21 T CB 1.711 70.581 68.868 0.004 0.000 1.090 21 T HN 0.893 nan 8.240 nan 0.000 0.496 22 T N -0.902 113.701 114.554 0.082 0.000 3.141 22 T HA 0.670 5.020 4.350 -0.000 0.000 0.377 22 T C 0.843 175.611 174.700 0.113 0.000 1.258 22 T CA -0.125 62.037 62.100 0.102 0.000 1.263 22 T CB 0.140 69.091 68.868 0.139 0.000 1.066 22 T HN 1.841 nan 8.240 nan 0.000 0.546 23 G N 2.551 111.398 108.800 0.078 0.000 2.498 23 G HA2 0.013 3.973 3.960 -0.000 0.000 0.251 23 G HA3 0.013 3.973 3.960 -0.000 0.000 0.251 23 G C 0.945 175.891 174.900 0.078 0.000 1.170 23 G CA -0.095 45.050 45.100 0.074 0.000 0.944 23 G HN 1.550 nan 8.290 nan 0.000 0.567 24 A N -0.950 121.924 122.820 0.090 0.000 2.218 24 A HA 0.537 4.857 4.320 -0.000 0.000 0.209 24 A C 0.825 178.474 177.584 0.108 0.000 1.168 24 A CA 1.390 53.475 52.037 0.080 0.000 0.804 24 A CB -0.131 18.911 19.000 0.071 0.000 0.834 24 A HN 1.539 nan 8.150 nan 0.000 0.482 25 Y N 0.979 121.286 120.300 0.012 0.000 2.319 25 Y HA 0.422 4.972 4.550 -0.000 0.000 0.328 25 Y C 0.068 175.975 175.900 0.011 0.000 1.133 25 Y CA -1.320 56.786 58.100 0.010 0.000 1.265 25 Y CB 0.448 38.914 38.460 0.009 0.000 1.218 25 Y HN 0.134 nan 8.280 nan 0.000 0.508 26 I N 7.589 127.672 120.570 -0.812 0.000 2.281 26 I HA 0.158 4.328 4.170 -0.000 0.000 0.293 26 I C 0.956 176.544 176.117 -0.880 0.000 1.085 26 I CA 0.048 60.988 61.300 -0.600 0.000 1.257 26 I CB 0.624 38.391 38.000 -0.389 0.000 1.430 26 I HN 0.890 nan 8.210 nan 0.000 0.489 27 A N 5.809 128.388 122.820 -0.402 0.000 1.968 27 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 27 A C 0.990 178.524 177.584 -0.084 0.000 1.169 27 A CA 1.203 53.169 52.037 -0.118 0.000 0.638 27 A CB -0.075 18.964 19.000 0.065 0.000 0.812 27 A HN 0.707 nan 8.150 nan 0.000 0.446 28 N N -1.078 117.562 118.700 -0.100 0.000 2.397 28 N HA 0.212 4.952 4.740 -0.000 0.000 0.291 28 N C 0.069 175.537 175.510 -0.070 0.000 1.065 28 N CA -0.447 52.569 53.050 -0.057 0.000 0.884 28 N CB 1.365 39.842 38.487 -0.016 0.000 1.551 28 N HN 0.349 nan 8.380 nan 0.000 0.487 29 R N 1.362 121.823 120.500 -0.064 0.000 2.397 29 R HA 0.212 4.552 4.340 -0.000 0.000 0.241 29 R C 0.243 176.523 176.300 -0.033 0.000 0.914 29 R CA 0.188 56.253 56.100 -0.058 0.000 1.071 29 R CB -0.105 30.155 30.300 -0.068 0.000 1.116 29 R HN 0.187 nan 8.270 nan 0.000 0.524 30 V N -2.129 117.773 119.914 -0.020 0.000 3.017 30 V HA 0.294 4.414 4.120 -0.000 0.000 0.354 30 V C -0.119 175.978 176.094 0.006 0.000 1.389 30 V CA -0.693 61.603 62.300 -0.007 0.000 1.163 30 V CB 0.291 32.112 31.823 -0.003 0.000 1.178 30 V HN 0.031 nan 8.190 nan 0.000 0.547 31 T N 2.071 116.628 114.554 0.005 0.000 2.937 31 T HA 0.195 4.545 4.350 -0.000 0.000 0.316 31 T C -0.203 174.516 174.700 0.031 0.000 1.079 31 T CA 0.957 63.068 62.100 0.018 0.000 1.131 31 T CB 0.884 69.762 68.868 0.015 0.000 1.000 31 T HN 0.643 nan 8.240 nan 0.000 0.549 32 D N 0.964 121.392 120.400 0.047 0.000 2.472 32 D HA 0.240 4.880 4.640 -0.000 0.000 0.234 32 D C 0.510 176.860 176.300 0.082 0.000 1.088 32 D CA -0.618 53.424 54.000 0.070 0.000 0.882 32 D CB 0.639 41.491 40.800 0.086 0.000 1.037 32 D HN 0.363 nan 8.370 nan 0.000 0.520 33 K N 2.307 122.755 120.400 0.080 0.000 2.444 33 K HA 0.186 4.506 4.320 -0.000 0.000 0.193 33 K C 0.312 176.986 176.600 0.122 0.000 1.024 33 K CA 0.175 56.512 56.287 0.084 0.000 1.077 33 K CB 0.465 33.002 32.500 0.061 0.000 0.833 33 K HN 0.361 nan 8.250 nan 0.000 0.517 34 L N 2.056 123.381 121.223 0.170 0.000 2.270 34 L HA 0.193 4.533 4.340 -0.000 0.000 0.286 34 L C -0.334 176.763 176.870 0.378 0.000 1.059 34 L CA -0.297 54.715 54.840 0.286 0.000 0.839 34 L CB 1.014 43.236 42.059 0.272 0.000 1.221 34 L HN -0.078 nan 8.230 nan 0.000 0.431 35 T N 2.883 117.604 114.554 0.277 0.000 2.824 35 T HA 0.334 4.684 4.350 -0.000 0.000 0.280 35 T C -0.039 174.539 174.700 -0.202 0.000 0.995 35 T CA -0.596 61.540 62.100 0.061 0.000 1.009 35 T CB 1.956 70.862 68.868 0.063 0.000 0.955 35 T HN 0.406 nan 8.240 nan 0.000 0.452 36 R N 2.693 122.732 120.500 -0.767 0.000 2.221 36 R HA 0.367 4.707 4.340 -0.000 0.000 0.327 36 R C 0.675 176.682 176.300 -0.487 0.000 1.033 36 R CA -0.196 55.147 56.100 -1.262 0.000 0.887 36 R CB 0.593 29.887 30.300 -1.677 0.000 1.057 36 R HN 0.597 nan 8.270 nan 0.000 0.455 37 V N 0.445 120.201 119.914 -0.264 0.000 3.643 37 V HA 0.329 4.449 4.120 -0.000 0.000 0.280 37 V C -0.084 176.038 176.094 0.046 0.000 1.351 37 V CA 0.082 62.355 62.300 -0.046 0.000 1.073 37 V CB -0.458 31.413 31.823 0.080 0.000 0.863 37 V HN 0.843 nan 8.190 nan 0.000 0.436 38 H N -1.085 117.908 119.070 -0.129 0.000 2.987 38 H HA 0.306 4.862 4.556 -0.000 0.000 0.316 38 H C 0.176 175.518 175.328 0.024 0.000 1.380 38 H CA -0.095 55.935 56.048 -0.031 0.000 1.160 38 H CB 1.239 31.017 29.762 0.027 0.000 1.865 38 H HN -0.091 nan 8.280 nan 0.000 0.521 39 D N 1.331 121.515 120.400 -0.360 0.000 2.154 39 D HA -0.157 4.483 4.640 -0.000 0.000 0.190 39 D C 0.174 176.641 176.300 0.278 0.000 1.003 39 D CA 1.629 55.599 54.000 -0.049 0.000 0.849 39 D CB 0.232 40.940 40.800 -0.154 0.000 0.942 39 D HN 0.362 nan 8.370 nan 0.000 0.446 40 K N -0.227 120.373 120.400 0.334 0.000 2.896 40 K HA 0.360 4.680 4.320 -0.000 0.000 0.210 40 K C -0.357 176.514 176.600 0.451 0.000 1.116 40 K CA -0.065 56.471 56.287 0.416 0.000 1.050 40 K CB 1.320 34.032 32.500 0.353 0.000 0.812 40 K HN 0.055 nan 8.250 nan 0.000 0.462 41 I N 0.941 121.814 120.570 0.506 0.000 2.503 41 I HA 0.324 4.494 4.170 -0.000 0.000 0.282 41 I C -1.214 175.167 176.117 0.440 0.000 1.059 41 I CA -0.712 60.838 61.300 0.416 0.000 1.081 41 I CB 0.913 39.076 38.000 0.271 0.000 1.210 41 I HN 0.027 nan 8.210 nan 0.000 0.450 42 W N 5.778 127.175 121.300 0.161 0.000 2.894 42 W HA 0.706 5.366 4.660 -0.000 0.000 0.345 42 W C -0.132 176.456 176.519 0.116 0.000 1.152 42 W CA -0.650 56.781 57.345 0.144 0.000 1.089 42 W CB 1.448 30.976 29.460 0.115 0.000 1.454 42 W HN 0.572 nan 8.180 nan 0.000 0.589 43 C N -0.640 118.853 119.300 0.321 0.000 2.994 43 C HA 0.870 5.330 4.460 -0.000 0.000 0.304 43 C C -0.703 174.363 174.990 0.126 0.000 1.273 43 C CA -1.043 58.045 59.018 0.116 0.000 1.537 43 C CB 0.773 28.471 27.740 -0.070 0.000 2.001 43 C HN 0.629 nan 8.230 nan 0.000 0.471 44 C N 2.197 121.522 119.300 0.041 0.000 2.351 44 C HA 0.738 5.198 4.460 -0.000 0.000 0.326 44 C C 0.273 175.270 174.990 0.013 0.000 1.272 44 C CA -0.325 58.724 59.018 0.052 0.000 1.650 44 C CB 0.147 27.910 27.740 0.039 0.000 2.257 44 C HN 0.944 nan 8.230 nan 0.000 0.505 45 R N 2.123 122.646 120.500 0.039 0.000 2.393 45 R HA 0.677 5.017 4.340 -0.000 0.000 0.310 45 R C -0.301 176.019 176.300 0.033 0.000 0.968 45 R CA 0.054 56.175 56.100 0.034 0.000 0.867 45 R CB 1.794 32.130 30.300 0.060 0.000 1.124 45 R HN 0.899 nan 8.270 nan 0.000 0.450 46 S N 0.820 116.536 115.700 0.027 0.000 2.588 46 S HA 0.886 5.356 4.470 -0.000 0.000 0.275 46 S C 0.231 174.850 174.600 0.032 0.000 1.130 46 S CA -0.027 58.190 58.200 0.028 0.000 0.855 46 S CB 2.421 65.634 63.200 0.023 0.000 1.116 46 S HN 0.911 nan 8.310 nan 0.000 0.472 47 G N 1.491 110.310 108.800 0.032 0.000 2.601 47 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.224 47 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.224 47 G C 0.005 174.927 174.900 0.035 0.000 1.171 47 G CA -0.094 45.026 45.100 0.033 0.000 1.009 47 G HN 2.010 nan 8.290 nan 0.000 0.589 48 S N 1.351 117.074 115.700 0.038 0.000 2.505 48 S HA 0.597 5.067 4.470 -0.000 0.000 0.276 48 S C 1.597 176.223 174.600 0.042 0.000 1.274 48 S CA 0.626 58.849 58.200 0.038 0.000 1.053 48 S CB 1.070 64.292 63.200 0.037 0.000 0.919 48 S HN 2.039 nan 8.310 nan 0.000 0.490 49 A N 5.630 128.474 122.820 0.040 0.000 1.873 49 A HA 0.151 4.471 4.320 -0.000 0.000 0.215 49 A C 2.388 179.998 177.584 0.043 0.000 1.186 49 A CA 1.652 53.714 52.037 0.042 0.000 0.616 49 A CB -1.416 17.607 19.000 0.037 0.000 0.823 49 A HN 1.234 nan 8.150 nan 0.000 0.442 50 A N 0.150 122.993 122.820 0.038 0.000 1.877 50 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 50 A C 1.793 179.402 177.584 0.040 0.000 1.186 50 A CA 1.975 54.033 52.037 0.035 0.000 0.620 50 A CB -0.622 18.395 19.000 0.029 0.000 0.822 50 A HN 0.466 nan 8.150 nan 0.000 0.443 51 D N -0.347 120.079 120.400 0.044 0.000 2.097 51 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 51 D C 2.388 178.730 176.300 0.071 0.000 0.984 51 D CA 2.315 56.346 54.000 0.052 0.000 0.826 51 D CB -0.894 39.935 40.800 0.050 0.000 0.973 51 D HN 0.614 nan 8.370 nan 0.000 0.460 52 T N -1.137 113.463 114.554 0.076 0.000 2.788 52 T HA -0.182 4.168 4.350 -0.000 0.000 0.268 52 T C 1.945 176.712 174.700 0.110 0.000 1.044 52 T CA 1.164 63.327 62.100 0.104 0.000 1.139 52 T CB -0.323 68.597 68.868 0.087 0.000 0.867 52 T HN 0.150 nan 8.240 nan 0.000 0.454 53 Q N 0.991 120.838 119.800 0.078 0.000 2.020 53 Q HA 0.051 4.391 4.340 -0.000 0.000 0.202 53 Q C 2.916 178.952 176.000 0.060 0.000 0.982 53 Q CA 1.523 57.366 55.803 0.066 0.000 0.838 53 Q CB -0.531 28.234 28.738 0.046 0.000 0.899 53 Q HN 0.715 nan 8.270 nan 0.000 0.423 54 A N 1.083 123.933 122.820 0.050 0.000 1.908 54 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 54 A C 2.023 179.635 177.584 0.047 0.000 1.181 54 A CA 1.286 53.345 52.037 0.038 0.000 0.627 54 A CB -0.739 18.280 19.000 0.031 0.000 0.818 54 A HN 0.316 nan 8.150 nan 0.000 0.445 55 I N -0.407 120.208 120.570 0.076 0.000 2.142 55 I HA -0.286 3.884 4.170 -0.000 0.000 0.240 55 I C 3.048 179.189 176.117 0.040 0.000 1.078 55 I CA 1.407 62.757 61.300 0.084 0.000 1.343 55 I CB -1.106 37.006 38.000 0.186 0.000 1.046 55 I HN 0.392 nan 8.210 nan 0.000 0.405 56 A N 0.972 123.871 122.820 0.132 0.000 1.865 56 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 56 A C 1.948 179.538 177.584 0.012 0.000 1.191 56 A CA 2.303 54.407 52.037 0.111 0.000 0.623 56 A CB -0.791 18.317 19.000 0.180 0.000 0.826 56 A HN 0.374 nan 8.150 nan 0.000 0.444 57 D N -0.008 120.410 120.400 0.029 0.000 2.133 57 D HA -0.159 4.481 4.640 -0.000 0.000 0.195 57 D C 1.796 178.119 176.300 0.039 0.000 0.997 57 D CA 1.338 55.351 54.000 0.022 0.000 0.840 57 D CB -0.347 40.461 40.800 0.013 0.000 0.947 57 D HN 0.558 nan 8.370 nan 0.000 0.452 58 I N 0.108 120.699 120.570 0.034 0.000 2.286 58 I HA -0.185 3.985 4.170 -0.000 0.000 0.245 58 I C 2.287 178.478 176.117 0.123 0.000 1.104 58 I CA 0.462 61.825 61.300 0.106 0.000 1.397 58 I CB -0.131 37.927 38.000 0.096 0.000 1.072 58 I HN -0.089 nan 8.210 nan 0.000 0.417 59 V N 0.738 120.592 119.914 -0.100 0.000 2.343 59 V HA -0.329 3.791 4.120 -0.000 0.000 0.247 59 V C 2.508 178.549 176.094 -0.089 0.000 1.051 59 V CA 2.081 64.232 62.300 -0.250 0.000 1.036 59 V CB -0.804 30.526 31.823 -0.822 0.000 0.654 59 V HN 0.514 nan 8.190 nan 0.000 0.451 60 Q N -0.679 119.096 119.800 -0.042 0.000 2.096 60 Q HA -0.287 4.053 4.340 -0.000 0.000 0.204 60 Q C 2.266 178.298 176.000 0.053 0.000 0.982 60 Q CA 2.441 58.250 55.803 0.010 0.000 0.850 60 Q CB -0.387 28.357 28.738 0.010 0.000 0.901 60 Q HN 0.765 nan 8.270 nan 0.000 0.422 61 Y N 0.300 120.584 120.300 -0.027 0.000 2.097 61 Y HA -0.304 4.246 4.550 -0.000 0.000 0.282 61 Y C 2.159 178.033 175.900 -0.043 0.000 1.152 61 Y CA 2.250 60.322 58.100 -0.047 0.000 1.136 61 Y CB -0.640 37.770 38.460 -0.083 0.000 0.975 61 Y HN 0.282 nan 8.280 nan 0.000 0.498 62 H N 0.172 119.063 119.070 -0.300 0.000 2.352 62 H HA -0.140 4.416 4.556 -0.000 0.000 0.299 62 H C 2.304 177.509 175.328 -0.204 0.000 1.097 62 H CA 2.110 57.959 56.048 -0.333 0.000 1.311 62 H CB -0.214 29.458 29.762 -0.149 0.000 1.377 62 H HN 0.400 nan 8.280 nan 0.000 0.504 63 L N 0.225 121.435 121.223 -0.021 0.000 2.217 63 L HA -0.100 4.240 4.340 -0.000 0.000 0.211 63 L C 2.523 179.408 176.870 0.026 0.000 1.107 63 L CA 0.776 55.596 54.840 -0.034 0.000 0.783 63 L CB -0.256 41.743 42.059 -0.099 0.000 0.919 63 L HN 0.274 nan 8.230 nan 0.000 0.442 64 E N 0.707 120.901 120.200 -0.009 0.000 2.047 64 E HA -0.254 4.096 4.350 -0.000 0.000 0.191 64 E C 2.189 178.753 176.600 -0.060 0.000 0.987 64 E CA 0.969 57.374 56.400 0.007 0.000 0.799 64 E CB 0.054 29.748 29.700 -0.011 0.000 0.752 64 E HN 0.238 nan 8.360 nan 0.000 0.449 65 L N 0.292 121.401 121.223 -0.191 0.000 2.141 65 L HA -0.121 4.219 4.340 -0.000 0.000 0.209 65 L C 2.078 178.854 176.870 -0.156 0.000 1.094 65 L CA 1.615 56.324 54.840 -0.219 0.000 0.763 65 L CB -0.693 41.138 42.059 -0.380 0.000 0.908 65 L HN 0.290 nan 8.230 nan 0.000 0.437 66 Y N -0.230 119.977 120.300 -0.155 0.000 2.145 66 Y HA -0.273 4.277 4.550 -0.000 0.000 0.286 66 Y C 2.381 178.207 175.900 -0.123 0.000 1.145 66 Y CA 2.391 60.452 58.100 -0.064 0.000 1.148 66 Y CB -0.454 38.026 38.460 0.033 0.000 0.981 66 Y HN 0.167 nan 8.280 nan 0.000 0.507 67 T N -0.474 114.167 114.554 0.145 0.000 2.720 67 T HA -0.202 4.148 4.350 -0.000 0.000 0.268 67 T C 2.020 176.678 174.700 -0.070 0.000 1.037 67 T CA 1.719 63.878 62.100 0.098 0.000 1.144 67 T CB -0.503 68.478 68.868 0.188 0.000 0.864 67 T HN 0.347 nan 8.240 nan 0.000 0.444 68 S N 1.426 117.055 115.700 -0.118 0.000 2.400 68 S HA -0.154 4.316 4.470 -0.000 0.000 0.232 68 S C 2.120 176.557 174.600 -0.273 0.000 1.025 68 S CA 1.199 59.306 58.200 -0.156 0.000 0.993 68 S CB -0.248 62.864 63.200 -0.147 0.000 0.808 68 S HN 0.625 nan 8.310 nan 0.000 0.478 69 Q N -1.483 118.006 119.800 -0.520 0.000 2.390 69 Q HA 0.209 4.549 4.340 -0.000 0.000 0.216 69 Q C -0.140 175.399 176.000 -0.768 0.000 0.916 69 Q CA 0.453 55.785 55.803 -0.785 0.000 0.911 69 Q CB 0.357 28.287 28.738 -1.347 0.000 1.035 69 Q HN 0.575 nan 8.270 nan 0.000 0.541 73 T N 3.197 117.871 114.554 0.200 0.000 2.908 73 T HA 0.396 4.746 4.350 -0.000 0.000 0.301 73 T C -1.841 172.954 174.700 0.159 0.000 1.019 73 T CA 0.184 62.397 62.100 0.187 0.000 1.152 73 T CB 0.885 69.870 68.868 0.196 0.000 0.966 73 T HN 0.480 nan 8.240 nan 0.000 0.540 74 P HA 0.272 nan 4.420 nan 0.000 0.281 74 P C -0.352 176.830 177.300 -0.198 0.000 1.249 74 P CA -0.694 62.227 63.100 -0.298 0.000 0.810 74 P CB 0.883 32.121 31.700 -0.769 0.000 1.008 75 S N 0.689 116.283 115.700 -0.177 0.000 2.592 75 S HA 0.106 4.576 4.470 -0.000 0.000 0.271 75 S C 1.310 175.834 174.600 -0.126 0.000 1.326 75 S CA -0.111 58.027 58.200 -0.103 0.000 1.024 75 S CB -0.158 62.996 63.200 -0.078 0.000 0.921 75 S HN 0.460 nan 8.310 nan 0.000 0.527 76 T N 1.123 115.651 114.554 -0.044 0.000 2.759 76 T HA -0.148 4.202 4.350 -0.000 0.000 0.269 76 T C 1.604 176.178 174.700 -0.210 0.000 1.042 76 T CA 1.789 63.881 62.100 -0.013 0.000 1.140 76 T CB -0.524 68.434 68.868 0.151 0.000 0.864 76 T HN 0.849 nan 8.240 nan 0.000 0.455 77 E N 0.361 120.409 120.200 -0.254 0.000 2.085 77 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 77 E C 2.127 178.487 176.600 -0.401 0.000 0.994 77 E CA 1.389 57.480 56.400 -0.515 0.000 0.801 77 E CB -0.074 29.501 29.700 -0.208 0.000 0.743 77 E HN 0.377 nan 8.360 nan 0.000 0.453 78 T N 0.327 114.710 114.554 -0.284 0.000 2.788 78 T HA -0.103 4.247 4.350 -0.000 0.000 0.268 78 T C 1.753 176.286 174.700 -0.277 0.000 1.044 78 T CA 1.134 63.060 62.100 -0.290 0.000 1.139 78 T CB -0.203 68.433 68.868 -0.387 0.000 0.867 78 T HN 0.330 nan 8.240 nan 0.000 0.454 79 A N 1.420 124.097 122.820 -0.238 0.000 1.898 79 A HA 0.184 4.504 4.320 -0.000 0.000 0.216 79 A C 2.632 180.222 177.584 0.011 0.000 1.181 79 A CA 1.736 53.702 52.037 -0.118 0.000 0.620 79 A CB -1.071 17.921 19.000 -0.012 0.000 0.819 79 A HN 0.494 nan 8.150 nan 0.000 0.442 80 A N -0.901 121.855 122.820 -0.106 0.000 1.972 80 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 80 A C 2.436 179.981 177.584 -0.064 0.000 1.169 80 A CA 2.099 54.082 52.037 -0.090 0.000 0.635 80 A CB -0.789 17.908 19.000 -0.506 0.000 0.810 80 A HN 0.537 nan 8.150 nan 0.000 0.446 81 S N -0.813 114.792 115.700 -0.158 0.000 2.387 81 S HA -0.090 4.380 4.470 -0.000 0.000 0.226 81 S C 1.868 176.408 174.600 -0.100 0.000 1.026 81 S CA 1.426 59.547 58.200 -0.131 0.000 0.972 81 S CB -0.365 62.738 63.200 -0.162 0.000 0.814 81 S HN 0.292 nan 8.310 nan 0.000 0.477 82 V N 1.125 120.956 119.914 -0.138 0.000 2.358 82 V HA -0.068 4.052 4.120 -0.000 0.000 0.246 82 V C 2.030 178.036 176.094 -0.147 0.000 1.047 82 V CA 1.666 63.839 62.300 -0.213 0.000 1.035 82 V CB -0.840 30.788 31.823 -0.325 0.000 0.658 82 V HN 0.459 nan 8.190 nan 0.000 0.452 83 F N 0.645 120.543 119.950 -0.087 0.000 2.069 83 F HA -0.169 4.358 4.527 -0.000 0.000 0.298 83 F C 2.522 178.310 175.800 -0.020 0.000 1.113 83 F CA 2.025 60.004 58.000 -0.036 0.000 1.214 83 F CB -0.476 38.511 39.000 -0.021 0.000 0.978 83 F HN -0.004 nan 8.300 nan 0.000 0.474 84 K N 0.663 121.167 120.400 0.173 0.000 2.044 84 K HA -0.271 4.049 4.320 -0.000 0.000 0.210 84 K C 2.082 178.738 176.600 0.094 0.000 1.049 84 K CA 1.997 58.342 56.287 0.096 0.000 0.927 84 K CB -0.421 32.085 32.500 0.009 0.000 0.713 84 K HN 0.173 nan 8.250 nan 0.000 0.443 85 E N 0.813 121.036 120.200 0.039 0.000 2.070 85 E HA -0.159 4.191 4.350 -0.000 0.000 0.197 85 E C 2.140 178.784 176.600 0.073 0.000 1.004 85 E CA 1.554 57.980 56.400 0.043 0.000 0.805 85 E CB -0.246 29.430 29.700 -0.038 0.000 0.744 85 E HN 0.349 nan 8.360 nan 0.000 0.451 86 L N -0.695 120.555 121.223 0.043 0.000 2.056 86 L HA -0.207 4.133 4.340 -0.000 0.000 0.207 86 L C 2.560 179.481 176.870 0.086 0.000 1.078 86 L CA 1.060 55.931 54.840 0.052 0.000 0.749 86 L CB -0.352 41.725 42.059 0.030 0.000 0.901 86 L HN 0.322 nan 8.230 nan 0.000 0.433 87 C N -1.638 117.738 119.300 0.127 0.000 2.466 87 C HA -0.164 4.296 4.460 -0.000 0.000 0.278 87 C C 2.701 177.771 174.990 0.134 0.000 1.288 87 C CA 0.158 59.253 59.018 0.128 0.000 1.722 87 C CB -0.673 27.156 27.740 0.148 0.000 2.017 87 C HN 0.509 nan 8.230 nan 0.000 0.488 88 Y N 1.976 122.293 120.300 0.029 0.000 2.153 88 Y HA -0.140 4.410 4.550 -0.000 0.000 0.289 88 Y C 2.450 178.359 175.900 0.014 0.000 1.127 88 Y CA 1.902 60.012 58.100 0.018 0.000 1.131 88 Y CB -0.201 38.263 38.460 0.007 0.000 0.995 88 Y HN 0.141 nan 8.280 nan 0.000 0.505 89 E N 0.475 120.686 120.200 0.018 0.000 2.265 89 E HA -0.135 4.215 4.350 -0.000 0.000 0.196 89 E C 0.386 176.931 176.600 -0.093 0.000 0.996 89 E CA 1.074 57.426 56.400 -0.079 0.000 0.832 89 E CB -0.164 29.558 29.700 0.036 0.000 0.756 89 E HN 0.462 nan 8.360 nan 0.000 0.491 90 N N -0.171 118.499 118.700 -0.049 0.000 2.351 90 N HA 0.017 4.757 4.740 -0.000 0.000 0.254 90 N C 0.529 176.019 175.510 -0.034 0.000 1.241 90 N CA 0.047 53.077 53.050 -0.034 0.000 0.883 90 N CB 0.656 39.144 38.487 0.002 0.000 1.202 90 N HN 0.231 nan 8.380 nan 0.000 0.512 91 K N -0.395 119.962 120.400 -0.071 0.000 2.160 91 K HA -0.091 4.229 4.320 -0.000 0.000 0.206 91 K C 0.237 176.818 176.600 -0.033 0.000 1.047 91 K CA 0.903 57.163 56.287 -0.046 0.000 0.930 91 K CB 0.062 32.512 32.500 -0.084 0.000 0.720 91 K HN -0.071 nan 8.250 nan 0.000 0.450 95 L N 0.746 121.978 121.223 0.015 0.000 2.341 95 L HA 0.644 4.984 4.340 -0.000 0.000 0.267 95 L C -0.293 176.595 176.870 0.030 0.000 1.009 95 L CA -0.439 54.417 54.840 0.028 0.000 0.819 95 L CB 2.361 44.444 42.059 0.039 0.000 1.323 95 L HN -0.183 nan 8.230 nan 0.000 0.425 96 T N 1.686 116.261 114.554 0.035 0.000 3.209 96 T HA 0.614 4.964 4.350 -0.000 0.000 0.366 96 T C -0.661 174.064 174.700 0.042 0.000 1.293 96 T CA -0.418 61.702 62.100 0.034 0.000 1.417 96 T CB 0.988 69.874 68.868 0.029 0.000 1.013 96 T HN 0.620 nan 8.240 nan 0.000 0.572 97 A N 1.611 124.460 122.820 0.048 0.000 2.375 97 A HA 0.824 5.144 4.320 -0.000 0.000 0.295 97 A C 0.154 177.766 177.584 0.046 0.000 1.066 97 A CA -0.845 51.224 52.037 0.054 0.000 0.722 97 A CB 1.234 20.280 19.000 0.077 0.000 1.206 97 A HN 0.724 nan 8.150 nan 0.000 0.435 98 G N 2.285 111.105 108.800 0.032 0.000 2.384 98 G HA2 0.576 4.536 3.960 -0.000 0.000 0.316 98 G HA3 0.576 4.536 3.960 -0.000 0.000 0.316 98 G C -0.560 174.337 174.900 -0.005 0.000 1.160 98 G CA -0.290 44.822 45.100 0.021 0.000 0.936 98 G HN 0.603 nan 8.290 nan 0.000 0.455 99 I N 3.013 123.561 120.570 -0.037 0.000 2.509 99 I HA 0.414 4.584 4.170 -0.000 0.000 0.293 99 I C -0.516 175.517 176.117 -0.140 0.000 1.020 99 I CA -0.724 60.499 61.300 -0.128 0.000 1.088 99 I CB 2.349 40.176 38.000 -0.288 0.000 1.267 99 I HN 0.252 nan 8.210 nan 0.000 0.430 100 I N 5.938 126.433 120.570 -0.126 0.000 2.362 100 I HA 0.348 4.518 4.170 -0.000 0.000 0.289 100 I C -0.341 175.722 176.117 -0.091 0.000 0.994 100 I CA -0.850 60.406 61.300 -0.073 0.000 1.158 100 I CB 2.080 40.070 38.000 -0.018 0.000 1.315 100 I HN 0.157 nan 8.210 nan 0.000 0.451 101 V N 5.562 125.443 119.914 -0.055 0.000 2.439 101 V HA 0.716 4.836 4.120 -0.000 0.000 0.282 101 V C 0.268 176.456 176.094 0.157 0.000 1.039 101 V CA -0.423 61.882 62.300 0.009 0.000 0.913 101 V CB 1.364 33.195 31.823 0.013 0.000 0.983 101 V HN 0.835 nan 8.190 nan 0.000 0.460 102 A N 3.603 126.538 122.820 0.192 0.000 2.359 102 A HA 0.940 5.260 4.320 -0.000 0.000 0.303 102 A C -0.068 177.671 177.584 0.259 0.000 1.066 102 A CA -0.061 52.105 52.037 0.214 0.000 0.730 102 A CB 1.733 20.841 19.000 0.180 0.000 1.211 102 A HN 1.154 nan 8.150 nan 0.000 0.439 103 G N -0.124 108.823 108.800 0.245 0.000 2.660 103 G HA2 0.548 4.508 3.960 -0.000 0.000 0.294 103 G HA3 0.548 4.508 3.960 -0.000 0.000 0.294 103 G C -1.912 173.125 174.900 0.228 0.000 1.369 103 G CA -0.483 44.769 45.100 0.254 0.000 0.912 103 G HN 0.939 nan 8.290 nan 0.000 0.479 104 Y N 1.157 121.535 120.300 0.130 0.000 2.328 104 Y HA 0.547 5.097 4.550 -0.000 0.000 0.336 104 Y C 0.090 176.040 175.900 0.083 0.000 0.960 104 Y CA -0.453 57.695 58.100 0.080 0.000 1.134 104 Y CB 2.150 40.642 38.460 0.053 0.000 1.166 104 Y HN 0.711 nan 8.280 nan 0.000 0.464 105 D N 1.445 121.414 120.400 -0.718 0.000 3.300 105 D HA 0.143 4.783 4.640 -0.000 0.000 0.214 105 D C 0.469 176.270 176.300 -0.833 0.000 1.227 105 D CA 0.641 54.339 54.000 -0.502 0.000 1.341 105 D CB 0.397 41.056 40.800 -0.236 0.000 0.921 105 D HN 0.656 nan 8.370 nan 0.000 0.175 106 N N 0.481 119.103 118.700 -0.131 0.000 2.743 106 N HA -0.364 4.376 4.740 -0.000 0.000 0.237 106 N C 0.488 175.909 175.510 -0.148 0.000 1.049 106 N CA 1.790 54.776 53.050 -0.106 0.000 1.006 106 N CB -0.545 37.902 38.487 -0.066 0.000 1.135 106 N HN 0.560 nan 8.380 nan 0.000 0.605 107 K N -1.346 118.873 120.400 -0.301 0.000 2.147 107 K HA -0.219 4.101 4.320 -0.000 0.000 0.295 107 K C 0.333 176.804 176.600 -0.215 0.000 1.670 107 K CA 1.651 57.758 56.287 -0.301 0.000 0.554 107 K CB -1.580 30.884 32.500 -0.060 0.000 0.875 107 K HN 0.276 nan 8.250 nan 0.000 0.734 108 G N 1.116 109.924 108.800 0.013 0.000 2.420 108 G HA2 0.500 4.460 3.960 -0.000 0.000 0.284 108 G HA3 0.500 4.460 3.960 -0.000 0.000 0.284 108 G C -1.034 173.894 174.900 0.047 0.000 1.177 108 G CA -0.183 44.967 45.100 0.084 0.000 0.841 108 G HN 0.439 nan 8.290 nan 0.000 0.527 109 E N -0.182 120.065 120.200 0.078 0.000 2.356 109 E HA 0.475 4.825 4.350 -0.000 0.000 0.275 109 E C -1.484 175.137 176.600 0.035 0.000 0.904 109 E CA -0.725 55.692 56.400 0.028 0.000 0.757 109 E CB 3.079 32.838 29.700 0.098 0.000 1.232 109 E HN 0.256 nan 8.360 nan 0.000 0.442 110 V N 2.770 122.597 119.914 -0.145 0.000 2.577 110 V HA 0.392 4.512 4.120 -0.000 0.000 0.303 110 V C -1.618 174.282 176.094 -0.323 0.000 1.042 110 V CA -0.734 61.509 62.300 -0.095 0.000 0.872 110 V CB 1.089 32.890 31.823 -0.037 0.000 0.998 110 V HN 0.565 nan 8.190 nan 0.000 0.423 111 Y N 1.783 122.084 120.300 0.001 0.000 2.350 111 Y HA 0.588 5.138 4.550 -0.000 0.000 0.338 111 Y C 0.428 176.313 175.900 -0.025 0.000 0.961 111 Y CA -0.585 57.508 58.100 -0.011 0.000 1.100 111 Y CB 2.291 40.743 38.460 -0.014 0.000 1.179 111 Y HN 0.514 nan 8.280 nan 0.000 0.454 112 T N 4.695 119.313 114.554 0.107 0.000 2.771 112 T HA 0.614 4.964 4.350 -0.000 0.000 0.281 112 T C -0.904 173.868 174.700 0.119 0.000 0.982 112 T CA -0.446 61.696 62.100 0.070 0.000 0.978 112 T CB -0.037 68.844 68.868 0.022 0.000 0.930 112 T HN 0.397 nan 8.240 nan 0.000 0.447 113 I N 9.599 130.204 120.570 0.060 0.000 2.388 113 I HA 0.354 4.524 4.170 -0.000 0.000 0.281 113 I C -1.888 174.274 176.117 0.075 0.000 1.046 113 I CA -2.274 59.069 61.300 0.073 0.000 1.187 113 I CB 1.375 39.395 38.000 0.033 0.000 1.351 113 I HN 0.451 nan 8.210 nan 0.000 0.472 114 P HA 0.173 nan 4.420 nan 0.000 0.279 114 P C 1.124 178.474 177.300 0.083 0.000 1.282 114 P CA -0.554 62.597 63.100 0.085 0.000 0.788 114 P CB 1.223 32.976 31.700 0.087 0.000 1.139 115 L N 0.941 122.202 121.223 0.063 0.000 2.030 115 L HA -0.217 4.123 4.340 -0.000 0.000 0.222 115 L C 2.757 179.672 176.870 0.075 0.000 1.082 115 L CA 2.961 57.837 54.840 0.060 0.000 0.785 115 L CB -2.150 39.934 42.059 0.042 0.000 0.895 115 L HN 0.637 nan 8.230 nan 0.000 0.439 116 G N -2.528 106.326 108.800 0.089 0.000 2.498 116 G HA2 0.156 4.116 3.960 -0.000 0.000 0.219 116 G HA3 0.156 4.116 3.960 -0.000 0.000 0.219 116 G C 1.220 176.223 174.900 0.171 0.000 1.119 116 G CA 0.840 46.007 45.100 0.111 0.000 0.766 116 G HN 0.818 nan 8.290 nan 0.000 0.552 117 G N -0.845 108.053 108.800 0.164 0.000 2.148 117 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.203 117 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.203 117 G C 0.492 175.470 174.900 0.130 0.000 0.993 117 G CA 0.582 45.802 45.100 0.199 0.000 0.661 117 G HN 1.382 nan 8.290 nan 0.000 0.518 118 S N -0.780 114.975 115.700 0.091 0.000 2.632 118 S HA 0.781 5.251 4.470 -0.000 0.000 0.267 118 S C 0.182 174.701 174.600 -0.135 0.000 1.276 118 S CA -0.075 58.097 58.200 -0.047 0.000 0.998 118 S CB 2.485 65.698 63.200 0.022 0.000 0.953 118 S HN 1.309 nan 8.310 nan 0.000 0.547 119 V N 1.612 121.317 119.914 -0.348 0.000 2.555 119 V HA 0.554 4.674 4.120 -0.000 0.000 0.302 119 V C -0.703 175.055 176.094 -0.560 0.000 1.038 119 V CA -0.703 61.438 62.300 -0.265 0.000 0.887 119 V CB 1.252 33.015 31.823 -0.099 0.000 0.991 119 V HN 0.975 nan 8.190 nan 0.000 0.434 120 H N 2.682 121.785 119.070 0.055 0.000 2.924 120 H HA 0.393 4.949 4.556 -0.000 0.000 0.333 120 H C -0.785 174.516 175.328 -0.045 0.000 0.979 120 H CA -0.686 55.364 56.048 0.003 0.000 1.326 120 H CB 2.394 32.137 29.762 -0.032 0.000 1.600 120 H HN 0.678 nan 8.280 nan 0.000 0.520 121 K N 4.539 124.925 120.400 -0.024 0.000 2.258 121 K HA 0.526 4.846 4.320 -0.000 0.000 0.284 121 K C -0.977 175.503 176.600 -0.200 0.000 1.051 121 K CA -0.292 55.818 56.287 -0.296 0.000 0.923 121 K CB 0.579 32.866 32.500 -0.355 0.000 1.046 121 K HN 0.476 nan 8.250 nan 0.000 0.474 122 L N 4.522 125.600 121.223 -0.241 0.000 2.491 122 L HA 0.373 4.713 4.340 -0.000 0.000 0.254 122 L C -2.046 174.724 176.870 -0.167 0.000 1.048 122 L CA -2.215 52.509 54.840 -0.194 0.000 0.855 122 L CB 2.098 44.007 42.059 -0.249 0.000 1.466 122 L HN 0.463 nan 8.230 nan 0.000 0.409 123 P HA -0.070 nan 4.420 nan 0.000 0.219 123 P C -1.228 176.068 177.300 -0.007 0.000 1.150 123 P CA 1.242 64.343 63.100 0.003 0.000 0.814 123 P CB 0.123 31.876 31.700 0.087 0.000 0.787 124 Y N -3.931 116.156 120.300 -0.356 0.000 2.677 124 Y HA 0.727 5.277 4.550 -0.000 0.000 0.334 124 Y C -2.013 173.757 175.900 -0.217 0.000 1.196 124 Y CA -1.888 56.048 58.100 -0.273 0.000 1.059 124 Y CB 0.497 38.702 38.460 -0.425 0.000 1.315 124 Y HN -0.143 nan 8.280 nan 0.000 0.455 125 A N 2.857 125.530 122.820 -0.245 0.000 2.574 125 A HA 0.817 5.137 4.320 -0.000 0.000 0.297 125 A C -1.518 175.985 177.584 -0.135 0.000 1.062 125 A CA -0.515 51.328 52.037 -0.323 0.000 0.686 125 A CB 1.429 20.310 19.000 -0.198 0.000 1.285 125 A HN 1.373 nan 8.150 nan 0.000 0.403 126 I N -1.673 118.779 120.570 -0.196 0.000 2.785 126 I HA 0.994 5.164 4.170 -0.000 0.000 0.302 126 I C -0.337 175.714 176.117 -0.110 0.000 1.069 126 I CA -0.988 60.233 61.300 -0.132 0.000 1.045 126 I CB 2.089 39.971 38.000 -0.197 0.000 1.236 126 I HN 1.289 nan 8.210 nan 0.000 0.429 127 A N 2.621 125.412 122.820 -0.049 0.000 2.601 127 A HA 0.919 5.239 4.320 -0.000 0.000 0.291 127 A C -0.302 177.287 177.584 0.010 0.000 1.075 127 A CA -0.151 51.881 52.037 -0.009 0.000 0.671 127 A CB 0.901 19.896 19.000 -0.008 0.000 1.277 127 A HN 2.385 nan 8.150 nan 0.000 0.417 128 G N -0.629 108.183 108.800 0.020 0.000 2.619 128 G HA2 0.330 4.290 3.960 -0.000 0.000 0.686 128 G HA3 0.330 4.290 3.960 -0.000 0.000 0.686 128 G C 0.768 175.679 174.900 0.018 0.000 1.256 128 G CA 0.360 45.473 45.100 0.022 0.000 0.826 128 G HN 2.216 nan 8.290 nan 0.000 0.619 129 S N -0.483 115.229 115.700 0.021 0.000 2.365 129 S HA -0.079 4.391 4.470 -0.000 0.000 0.225 129 S C 2.640 177.231 174.600 -0.014 0.000 1.039 129 S CA 2.365 60.567 58.200 0.003 0.000 1.033 129 S CB -0.776 62.456 63.200 0.052 0.000 0.887 129 S HN 2.251 nan 8.310 nan 0.000 0.447 130 G N 1.734 110.588 108.800 0.089 0.000 2.470 130 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.220 130 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.220 130 G C 1.655 176.630 174.900 0.126 0.000 1.121 130 G CA 1.149 46.371 45.100 0.203 0.000 0.766 130 G HN 0.772 nan 8.290 nan 0.000 0.553 131 S N 1.260 116.985 115.700 0.042 0.000 2.382 131 S HA -0.217 4.253 4.470 -0.000 0.000 0.228 131 S C 2.465 177.152 174.600 0.144 0.000 1.027 131 S CA 2.180 60.412 58.200 0.052 0.000 0.991 131 S CB -1.221 61.995 63.200 0.027 0.000 0.823 131 S HN 0.546 nan 8.310 nan 0.000 0.469 132 T N -0.255 114.292 114.554 -0.012 0.000 2.778 132 T HA -0.130 4.220 4.350 -0.000 0.000 0.269 132 T C 1.352 176.005 174.700 -0.077 0.000 1.050 132 T CA 1.379 63.416 62.100 -0.105 0.000 1.137 132 T CB -0.997 67.552 68.868 -0.531 0.000 0.860 132 T HN 0.413 nan 8.240 nan 0.000 0.468 133 F N 1.904 121.965 119.950 0.185 0.000 2.456 133 F HA 0.339 4.866 4.527 -0.000 0.000 0.298 133 F C 1.973 177.874 175.800 0.169 0.000 1.104 133 F CA -0.497 57.582 58.000 0.130 0.000 1.435 133 F CB -0.508 38.583 39.000 0.152 0.000 1.078 133 F HN 0.358 nan 8.300 nan 0.000 0.546 134 I N -4.834 115.932 120.570 0.326 0.000 3.914 134 I HA 0.154 4.324 4.170 -0.000 0.000 0.333 134 I C 1.309 177.574 176.117 0.246 0.000 1.449 134 I CA -0.133 61.326 61.300 0.265 0.000 1.135 134 I CB -0.820 37.273 38.000 0.155 0.000 1.073 134 I HN -0.073 nan 8.210 nan 0.000 0.401 135 Y N 2.650 123.034 120.300 0.141 0.000 2.114 135 Y HA -0.097 4.453 4.550 -0.000 0.000 0.284 135 Y C 2.731 178.729 175.900 0.163 0.000 1.143 135 Y CA 2.368 60.544 58.100 0.126 0.000 1.135 135 Y CB -0.414 38.077 38.460 0.051 0.000 0.980 135 Y HN 0.320 nan 8.280 nan 0.000 0.499 136 G N -1.467 107.521 108.800 0.313 0.000 2.421 136 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.216 136 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.216 136 G C 1.513 176.549 174.900 0.226 0.000 1.171 136 G CA 1.043 46.280 45.100 0.228 0.000 0.775 136 G HN 0.478 nan 8.290 nan 0.000 0.543 137 Y N 0.967 121.362 120.300 0.158 0.000 2.097 137 Y HA -0.246 4.304 4.550 -0.000 0.000 0.282 137 Y C 2.982 178.999 175.900 0.195 0.000 1.152 137 Y CA 1.808 60.000 58.100 0.153 0.000 1.136 137 Y CB -0.602 37.942 38.460 0.140 0.000 0.975 137 Y HN 0.256 nan 8.280 nan 0.000 0.498 138 C N 0.094 119.610 119.300 0.359 0.000 2.429 138 C HA -0.187 4.273 4.460 -0.000 0.000 0.277 138 C C 2.471 177.642 174.990 0.302 0.000 1.262 138 C CA 1.517 60.771 59.018 0.393 0.000 1.733 138 C CB -1.280 26.687 27.740 0.377 0.000 2.010 138 C HN 0.693 nan 8.230 nan 0.000 0.483 139 D N 0.402 120.958 120.400 0.260 0.000 2.178 139 D HA -0.120 4.520 4.640 -0.000 0.000 0.201 139 D C 2.218 178.591 176.300 0.121 0.000 0.980 139 D CA 1.159 55.296 54.000 0.228 0.000 0.842 139 D CB 0.022 40.941 40.800 0.198 0.000 0.948 139 D HN 0.302 nan 8.370 nan 0.000 0.472 140 K N -0.204 120.222 120.400 0.043 0.000 2.186 140 K HA 0.058 4.378 4.320 -0.000 0.000 0.202 140 K C 1.309 177.839 176.600 -0.116 0.000 1.052 140 K CA 0.671 56.934 56.287 -0.039 0.000 0.965 140 K CB -0.166 32.292 32.500 -0.070 0.000 0.746 140 K HN 0.222 nan 8.250 nan 0.000 0.457 141 N N -0.389 118.212 118.700 -0.164 0.000 2.282 141 N HA 0.025 4.765 4.740 -0.000 0.000 0.185 141 N C -0.037 175.264 175.510 -0.348 0.000 1.099 141 N CA -0.247 52.674 53.050 -0.214 0.000 0.878 141 N CB 0.165 38.492 38.487 -0.267 0.000 0.993 141 N HN -0.010 nan 8.380 nan 0.000 0.481 142 F N 2.100 121.735 119.950 -0.525 0.000 2.471 142 F HA 0.324 4.851 4.527 -0.000 0.000 0.353 142 F C 0.115 175.604 175.800 -0.518 0.000 1.113 142 F CA -0.322 57.114 58.000 -0.939 0.000 1.262 142 F CB 0.486 38.879 39.000 -1.011 0.000 1.146 142 F HN -0.210 nan 8.300 nan 0.000 0.578 143 R N 4.057 123.524 120.500 -1.722 0.000 2.651 143 R HA 0.246 4.586 4.340 -0.000 0.000 0.278 143 R C -1.166 174.290 176.300 -1.407 0.000 1.010 143 R CA -1.028 54.377 56.100 -1.158 0.000 0.896 143 R CB 2.031 31.957 30.300 -0.624 0.000 1.211 143 R HN 0.665 nan 8.270 nan 0.000 0.456 144 E N 0.988 120.743 120.200 -0.743 0.000 2.343 144 E HA 0.107 4.457 4.350 -0.000 0.000 0.269 144 E C -0.419 176.057 176.600 -0.207 0.000 1.047 144 E CA -0.007 56.187 56.400 -0.343 0.000 0.874 144 E CB 0.528 30.199 29.700 -0.048 0.000 1.033 144 E HN 0.579 nan 8.360 nan 0.000 0.409 145 N N 1.375 120.034 118.700 -0.069 0.000 2.776 145 N HA -0.201 4.539 4.740 -0.000 0.000 0.249 145 N C -0.642 174.862 175.510 -0.010 0.000 1.111 145 N CA -0.109 52.933 53.050 -0.013 0.000 0.711 145 N CB -0.912 37.557 38.487 -0.030 0.000 1.065 145 N HN 0.409 nan 8.380 nan 0.000 0.556 146 M N 0.544 120.126 119.600 -0.030 0.000 2.198 146 M HA 0.141 4.621 4.480 -0.000 0.000 0.315 146 M C 1.255 177.617 176.300 0.103 0.000 1.134 146 M CA 0.058 55.327 55.300 -0.051 0.000 1.171 146 M CB 0.568 33.064 32.600 -0.173 0.000 1.413 146 M HN 0.256 nan 8.290 nan 0.000 0.467 147 S N 0.437 116.151 115.700 0.024 0.000 2.645 147 S HA 0.194 4.664 4.470 -0.000 0.000 0.266 147 S C 0.821 175.360 174.600 -0.102 0.000 1.258 147 S CA -0.722 57.521 58.200 0.071 0.000 0.990 147 S CB 1.129 64.337 63.200 0.013 0.000 0.967 147 S HN 0.826 nan 8.310 nan 0.000 0.556 148 K N 0.879 121.235 120.400 -0.074 0.000 2.063 148 K HA -0.217 4.103 4.320 -0.000 0.000 0.208 148 K C 1.765 178.190 176.600 -0.291 0.000 1.048 148 K CA 2.093 58.147 56.287 -0.389 0.000 0.928 148 K CB -0.424 32.041 32.500 -0.060 0.000 0.713 148 K HN 0.821 nan 8.250 nan 0.000 0.442 149 E N 0.555 120.674 120.200 -0.135 0.000 2.072 149 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 149 E C 1.978 178.524 176.600 -0.091 0.000 0.985 149 E CA 1.519 57.864 56.400 -0.092 0.000 0.801 149 E CB -0.047 29.624 29.700 -0.049 0.000 0.750 149 E HN 0.435 nan 8.360 nan 0.000 0.452 150 E N 0.422 120.561 120.200 -0.103 0.000 2.077 150 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 150 E C 2.121 178.676 176.600 -0.075 0.000 0.989 150 E CA 1.548 57.895 56.400 -0.087 0.000 0.800 150 E CB -0.114 29.520 29.700 -0.110 0.000 0.746 150 E HN 0.188 nan 8.360 nan 0.000 0.452 151 T N 0.833 115.282 114.554 -0.176 0.000 2.746 151 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 151 T C 2.109 176.784 174.700 -0.041 0.000 1.039 151 T CA 1.025 63.039 62.100 -0.144 0.000 1.142 151 T CB -0.212 68.368 68.868 -0.480 0.000 0.866 151 T HN -0.026 nan 8.240 nan 0.000 0.444 152 V N 2.007 121.847 119.914 -0.123 0.000 2.392 152 V HA -0.183 3.937 4.120 -0.000 0.000 0.249 152 V C 2.352 178.466 176.094 0.034 0.000 1.059 152 V CA 1.725 63.991 62.300 -0.055 0.000 1.051 152 V CB -0.569 31.209 31.823 -0.075 0.000 0.658 152 V HN 0.414 nan 8.190 nan 0.000 0.455 153 D N -0.598 119.840 120.400 0.064 0.000 2.097 153 D HA -0.161 4.479 4.640 -0.000 0.000 0.197 153 D C 1.869 178.330 176.300 0.269 0.000 0.984 153 D CA 1.188 55.285 54.000 0.163 0.000 0.826 153 D CB -0.316 40.540 40.800 0.094 0.000 0.973 153 D HN 0.429 nan 8.370 nan 0.000 0.460 154 F N 1.315 121.293 119.950 0.047 0.000 2.069 154 F HA -0.195 4.332 4.527 -0.000 0.000 0.298 154 F C 2.089 177.971 175.800 0.137 0.000 1.113 154 F CA 1.088 59.142 58.000 0.089 0.000 1.214 154 F CB -0.522 38.488 39.000 0.017 0.000 0.978 154 F HN -0.147 nan 8.300 nan 0.000 0.474 155 I N 0.641 121.211 120.570 -0.000 0.000 2.226 155 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 155 I C 2.526 178.587 176.117 -0.092 0.000 1.100 155 I CA 1.735 62.960 61.300 -0.125 0.000 1.374 155 I CB -0.695 37.293 38.000 -0.020 0.000 1.057 155 I HN 0.101 nan 8.210 nan 0.000 0.413 156 K N -0.350 120.043 120.400 -0.012 0.000 2.063 156 K HA -0.242 4.078 4.320 -0.000 0.000 0.208 156 K C 2.184 178.710 176.600 -0.123 0.000 1.048 156 K CA 1.762 58.017 56.287 -0.053 0.000 0.928 156 K CB -0.110 32.375 32.500 -0.026 0.000 0.713 156 K HN 0.349 nan 8.250 nan 0.000 0.442 157 H N -0.552 118.460 119.070 -0.097 0.000 2.307 157 H HA 0.023 4.579 4.556 -0.000 0.000 0.303 157 H C 2.286 177.422 175.328 -0.319 0.000 1.073 157 H CA 1.778 57.733 56.048 -0.155 0.000 1.338 157 H CB -0.266 29.483 29.762 -0.023 0.000 1.389 157 H HN 0.121 nan 8.280 nan 0.000 0.503 158 S N 0.329 115.902 115.700 -0.212 0.000 2.359 158 S HA -0.173 4.297 4.470 -0.000 0.000 0.222 158 S C 2.272 176.753 174.600 -0.200 0.000 1.038 158 S CA 1.413 59.432 58.200 -0.301 0.000 1.051 158 S CB -0.468 62.508 63.200 -0.374 0.000 0.944 158 S HN 0.248 nan 8.310 nan 0.000 0.433 159 L N 1.607 122.734 121.223 -0.160 0.000 2.046 159 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 159 L C 2.800 179.604 176.870 -0.111 0.000 1.077 159 L CA 1.490 56.268 54.840 -0.104 0.000 0.747 159 L CB -0.918 41.089 42.059 -0.086 0.000 0.896 159 L HN 0.470 nan 8.230 nan 0.000 0.432 160 S N -1.059 114.546 115.700 -0.159 0.000 2.400 160 S HA -0.228 4.242 4.470 -0.000 0.000 0.232 160 S C 1.957 176.443 174.600 -0.190 0.000 1.025 160 S CA 0.877 58.968 58.200 -0.182 0.000 0.993 160 S CB -0.246 62.815 63.200 -0.233 0.000 0.808 160 S HN 0.392 nan 8.310 nan 0.000 0.478 161 Q N 1.300 120.994 119.800 -0.177 0.000 2.049 161 Q HA 0.159 4.499 4.340 -0.000 0.000 0.198 161 Q C 2.690 178.702 176.000 0.020 0.000 0.971 161 Q CA 1.630 57.366 55.803 -0.110 0.000 0.833 161 Q CB -1.015 27.665 28.738 -0.096 0.000 0.896 161 Q HN 0.714 nan 8.270 nan 0.000 0.434 162 A N 1.059 123.919 122.820 0.067 0.000 1.908 162 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 162 A C 2.117 179.766 177.584 0.109 0.000 1.181 162 A CA 1.203 53.355 52.037 0.192 0.000 0.627 162 A CB -0.695 18.384 19.000 0.132 0.000 0.818 162 A HN 0.341 nan 8.150 nan 0.000 0.445 163 I N -0.654 119.908 120.570 -0.015 0.000 2.361 163 I HA -0.239 3.931 4.170 -0.000 0.000 0.251 163 I C 2.521 178.550 176.117 -0.146 0.000 1.133 163 I CA 1.778 63.043 61.300 -0.059 0.000 1.413 163 I CB -0.428 37.518 38.000 -0.091 0.000 1.073 163 I HN 0.452 nan 8.210 nan 0.000 0.424 164 K N 0.843 121.076 120.400 -0.278 0.000 2.026 164 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 164 K C 1.994 178.205 176.600 -0.648 0.000 1.048 164 K CA 1.862 57.813 56.287 -0.559 0.000 0.929 164 K CB -0.179 31.803 32.500 -0.864 0.000 0.713 164 K HN 0.275 nan 8.250 nan 0.000 0.439 165 W N 0.716 121.874 121.300 -0.237 0.000 2.640 165 W HA 0.055 4.715 4.660 -0.000 0.000 0.268 165 W C 0.300 176.556 176.519 -0.439 0.000 1.263 165 W CA -0.622 56.435 57.345 -0.479 0.000 1.344 165 W CB 0.168 29.084 29.460 -0.907 0.000 1.093 165 W HN 0.067 nan 8.180 nan 0.000 0.603 166 D N -0.349 120.080 120.400 0.048 0.000 2.347 166 D HA 0.198 4.838 4.640 -0.000 0.000 0.235 166 D C 1.406 177.766 176.300 0.099 0.000 1.149 166 D CA 0.046 54.178 54.000 0.220 0.000 0.850 166 D CB 1.374 42.423 40.800 0.415 0.000 1.061 166 D HN 0.048 nan 8.370 nan 0.000 0.487 167 G N 2.094 110.946 108.800 0.086 0.000 2.509 167 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.218 167 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.218 167 G C 1.194 176.119 174.900 0.042 0.000 1.124 167 G CA 0.148 45.273 45.100 0.041 0.000 0.776 167 G HN 0.483 nan 8.290 nan 0.000 0.547 168 S N -0.005 115.740 115.700 0.075 0.000 2.631 168 S HA 0.297 4.767 4.470 -0.000 0.000 0.217 168 S C 0.576 175.203 174.600 0.045 0.000 0.958 168 S CA -0.167 58.068 58.200 0.058 0.000 0.920 168 S CB 0.189 63.434 63.200 0.075 0.000 0.776 168 S HN 0.218 nan 8.310 nan 0.000 0.517 169 S N 0.003 115.728 115.700 0.042 0.000 2.570 169 S HA 0.873 5.343 4.470 -0.000 0.000 0.286 169 S C 0.164 174.758 174.600 -0.011 0.000 1.099 169 S CA -0.542 57.672 58.200 0.023 0.000 0.913 169 S CB 2.133 65.362 63.200 0.048 0.000 1.085 169 S HN 0.500 nan 8.310 nan 0.000 0.480 170 G N -0.291 108.494 108.800 -0.024 0.000 2.323 170 G HA2 0.583 4.543 3.960 -0.000 0.000 0.291 170 G HA3 0.583 4.543 3.960 -0.000 0.000 0.291 170 G C 0.011 174.884 174.900 -0.045 0.000 1.278 170 G CA 0.399 45.472 45.100 -0.045 0.000 0.860 170 G HN 1.664 nan 8.290 nan 0.000 0.504 171 G N -1.762 107.007 108.800 -0.052 0.000 2.527 171 G HA2 0.272 4.232 3.960 -0.000 0.000 0.262 171 G HA3 0.272 4.232 3.960 -0.000 0.000 0.262 171 G C 0.736 175.608 174.900 -0.047 0.000 1.153 171 G CA 1.613 46.684 45.100 -0.047 0.000 0.954 171 G HN 2.359 nan 8.290 nan 0.000 0.552 172 V N -1.039 118.852 119.914 -0.037 0.000 3.093 172 V HA 0.847 4.967 4.120 -0.000 0.000 0.320 172 V C 0.638 176.711 176.094 -0.036 0.000 1.093 172 V CA -1.108 61.169 62.300 -0.038 0.000 1.016 172 V CB 1.730 33.536 31.823 -0.028 0.000 1.096 172 V HN 0.934 nan 8.190 nan 0.000 0.452 173 I N 2.166 122.712 120.570 -0.041 0.000 2.339 173 I HA 0.537 4.707 4.170 -0.000 0.000 0.290 173 I C 0.326 176.426 176.117 -0.028 0.000 0.994 173 I CA -0.397 60.880 61.300 -0.038 0.000 1.191 173 I CB 1.242 39.209 38.000 -0.055 0.000 1.343 173 I HN 0.642 nan 8.210 nan 0.000 0.458 174 R N 6.857 127.348 120.500 -0.015 0.000 2.604 174 R HA 0.794 5.134 4.340 -0.000 0.000 0.287 174 R C -0.864 175.426 176.300 -0.017 0.000 0.970 174 R CA -0.745 55.349 56.100 -0.009 0.000 0.946 174 R CB 2.187 32.495 30.300 0.014 0.000 1.127 174 R HN 0.537 nan 8.270 nan 0.000 0.473 175 M N 1.316 120.895 119.600 -0.033 0.000 2.531 175 M HA 0.441 4.921 4.480 -0.000 0.000 0.286 175 M C -1.334 174.904 176.300 -0.102 0.000 1.232 175 M CA -1.065 54.204 55.300 -0.052 0.000 0.877 175 M CB 2.926 35.495 32.600 -0.050 0.000 1.726 175 M HN 0.214 nan 8.290 nan 0.000 0.463 176 V N 2.475 122.300 119.914 -0.149 0.000 2.525 176 V HA 0.431 4.551 4.120 -0.000 0.000 0.299 176 V C -0.779 175.179 176.094 -0.226 0.000 1.034 176 V CA -0.779 61.342 62.300 -0.300 0.000 0.863 176 V CB 2.159 33.618 31.823 -0.606 0.000 0.999 176 V HN 0.634 nan 8.190 nan 0.000 0.423 177 V N 6.358 126.163 119.914 -0.183 0.000 2.407 177 V HA 0.471 4.591 4.120 -0.000 0.000 0.278 177 V C -0.459 175.574 176.094 -0.101 0.000 1.037 177 V CA -0.548 61.710 62.300 -0.070 0.000 0.900 177 V CB 1.410 33.219 31.823 -0.023 0.000 0.983 177 V HN 0.537 nan 8.190 nan 0.000 0.459 178 L N 6.009 127.215 121.223 -0.028 0.000 2.318 178 L HA 0.703 5.043 4.340 -0.000 0.000 0.277 178 L C 0.333 177.111 176.870 -0.153 0.000 1.008 178 L CA 0.382 55.191 54.840 -0.051 0.000 0.846 178 L CB 1.485 43.570 42.059 0.045 0.000 1.220 178 L HN 0.991 nan 8.230 nan 0.000 0.423 179 T N -1.076 113.249 114.554 -0.381 0.000 2.804 179 T HA 0.689 5.039 4.350 -0.000 0.000 0.290 179 T C 0.997 175.077 174.700 -1.033 0.000 1.099 179 T CA -0.102 61.486 62.100 -0.853 0.000 1.011 179 T CB 1.392 70.022 68.868 -0.396 0.000 1.291 179 T HN 0.284 nan 8.240 nan 0.000 0.523 180 A N 0.401 122.564 122.820 -1.096 0.000 2.019 180 A HA 0.442 4.762 4.320 -0.000 0.000 0.219 180 A C 1.645 179.130 177.584 -0.164 0.000 1.164 180 A CA 1.327 53.136 52.037 -0.379 0.000 0.644 180 A CB -1.481 17.491 19.000 -0.046 0.000 0.805 180 A HN 1.393 nan 8.150 nan 0.000 0.449 184 V N 1.079 120.981 119.914 -0.020 0.000 2.444 184 V HA 0.634 4.754 4.120 -0.000 0.000 0.294 184 V C -0.453 175.599 176.094 -0.069 0.000 1.022 184 V CA -0.495 61.770 62.300 -0.057 0.000 0.850 184 V CB 1.394 33.226 31.823 0.016 0.000 0.992 184 V HN 0.742 nan 8.190 nan 0.000 0.426 185 E N 4.376 124.510 120.200 -0.111 0.000 2.199 185 E HA 0.507 4.857 4.350 -0.000 0.000 0.269 185 E C -0.830 175.696 176.600 -0.122 0.000 0.899 185 E CA -0.926 55.422 56.400 -0.086 0.000 0.772 185 E CB 1.393 31.057 29.700 -0.059 0.000 1.155 185 E HN 0.468 nan 8.360 nan 0.000 0.408 186 R N 4.142 124.593 120.500 -0.081 0.000 2.294 186 R HA 0.491 4.831 4.340 -0.000 0.000 0.319 186 R C -0.454 175.816 176.300 -0.051 0.000 0.984 186 R CA -0.381 55.674 56.100 -0.076 0.000 0.861 186 R CB 0.762 31.046 30.300 -0.027 0.000 1.104 186 R HN 0.560 nan 8.270 nan 0.000 0.451 187 L N 0.000 121.190 121.223 -0.054 0.000 2.949 187 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 187 L CA 0.000 54.816 54.840 -0.041 0.000 0.813 187 L CB 0.000 42.030 42.059 -0.048 0.000 0.961 187 L HN 0.000 nan 8.230 nan 0.000 0.502