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 2zcy_1_1 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 0.000 174.732 174.700 0.053 0.000 1.109 1 T CA 0.000 62.127 62.100 0.046 0.000 1.349 1 T CB 0.000 68.891 68.868 0.039 0.000 0.612 2 S N 3.046 118.772 115.700 0.043 0.000 2.659 2 S HA 0.783 5.253 4.470 0.000 0.000 0.312 2 S C -0.373 174.241 174.600 0.023 0.000 1.114 2 S CA -0.811 57.413 58.200 0.040 0.000 1.063 2 S CB 0.415 63.643 63.200 0.045 0.000 0.996 2 S HN 0.727 nan 8.310 nan 0.000 0.478 3 I N 1.080 121.661 120.570 0.019 0.000 2.686 3 I HA 0.818 4.988 4.170 0.000 0.000 0.295 3 I C -0.820 175.303 176.117 0.009 0.000 1.114 3 I CA -1.149 60.161 61.300 0.017 0.000 1.038 3 I CB 2.064 40.079 38.000 0.024 0.000 1.238 3 I HN 0.710 nan 8.210 nan 0.000 0.420 4 M N 4.064 123.674 119.600 0.017 0.000 2.644 4 M HA 0.950 5.430 4.480 0.000 0.000 0.273 4 M C -1.977 174.362 176.300 0.064 0.000 1.253 4 M CA -0.677 54.643 55.300 0.033 0.000 0.852 4 M CB 2.521 35.135 32.600 0.023 0.000 1.708 4 M HN 0.805 nan 8.290 nan 0.000 0.471 5 A N 1.731 124.611 122.820 0.100 0.000 2.408 5 A HA 0.754 5.074 4.320 0.000 0.000 0.295 5 A C -1.462 176.242 177.584 0.200 0.000 1.040 5 A CA -0.674 51.439 52.037 0.128 0.000 0.707 5 A CB 1.730 20.789 19.000 0.099 0.000 1.235 5 A HN 0.720 nan 8.150 nan 0.000 0.418 6 V N 2.210 122.275 119.914 0.253 0.000 2.487 6 V HA 0.624 4.744 4.120 0.000 0.000 0.298 6 V C 0.497 176.821 176.094 0.383 0.000 1.028 6 V CA -0.320 62.191 62.300 0.352 0.000 0.860 6 V CB 1.733 33.830 31.823 0.457 0.000 0.991 6 V HN 1.040 nan 8.190 nan 0.000 0.427 7 T N 2.707 117.481 114.554 0.367 0.000 2.817 7 T HA 0.751 5.101 4.350 0.000 0.000 0.293 7 T C -0.571 174.375 174.700 0.409 0.000 0.964 7 T CA -0.314 61.978 62.100 0.320 0.000 1.085 7 T CB 0.780 69.763 68.868 0.192 0.000 0.921 7 T HN 0.648 nan 8.240 nan 0.000 0.502 8 F N -0.163 119.868 119.950 0.135 0.000 2.764 8 F HA 0.637 5.164 4.527 0.000 0.000 0.347 8 F C 0.140 175.974 175.800 0.056 0.000 1.151 8 F CA -1.979 56.065 58.000 0.074 0.000 1.021 8 F CB 1.280 40.309 39.000 0.049 0.000 1.438 8 F HN 0.593 nan 8.300 nan 0.000 0.516 9 K N 2.365 122.740 120.400 -0.042 0.000 2.264 9 K HA -0.126 4.194 4.320 0.000 0.000 0.262 9 K C 0.755 177.144 176.600 -0.353 0.000 1.247 9 K CA 0.067 56.277 56.287 -0.129 0.000 1.248 9 K CB 0.159 32.692 32.500 0.055 0.000 0.825 9 K HN 0.676 nan 8.250 nan 0.000 0.468 10 K N 3.652 123.974 120.400 -0.131 0.000 3.032 10 K HA -0.142 4.178 4.320 0.000 0.000 0.233 10 K C 0.239 176.788 176.600 -0.084 0.000 0.779 10 K CA 0.902 57.143 56.287 -0.076 0.000 0.962 10 K CB -0.622 31.850 32.500 -0.047 0.000 0.823 10 K HN 0.798 nan 8.250 nan 0.000 0.444 11 G N -0.937 107.268 108.800 -0.992 0.000 3.267 11 G HA2 0.387 4.347 3.960 0.000 0.000 0.200 11 G HA3 0.387 4.347 3.960 0.000 0.000 0.200 11 G C -0.784 173.989 174.900 -0.212 0.000 1.603 11 G CA -0.004 44.908 45.100 -0.314 0.000 0.753 11 G HN 0.182 nan 8.290 nan 0.000 0.755 12 V N -0.123 119.879 119.914 0.147 0.000 3.077 12 V HA 0.634 4.754 4.120 0.000 0.000 0.299 12 V C -1.757 174.558 176.094 0.369 0.000 1.276 12 V CA -0.777 61.727 62.300 0.340 0.000 0.993 12 V CB 2.085 34.042 31.823 0.223 0.000 1.076 12 V HN 0.493 nan 8.190 nan 0.000 0.434 13 I N 5.554 126.307 120.570 0.305 0.000 2.545 13 I HA 0.511 4.681 4.170 0.000 0.000 0.292 13 I C -1.333 174.842 176.117 0.098 0.000 1.040 13 I CA -0.781 60.602 61.300 0.140 0.000 1.068 13 I CB 1.982 40.013 38.000 0.052 0.000 1.251 13 I HN 0.364 nan 8.210 nan 0.000 0.424 14 L N 4.830 126.073 121.223 0.034 0.000 2.317 14 L HA 0.830 5.170 4.340 0.000 0.000 0.281 14 L C 0.382 177.262 176.870 0.017 0.000 1.024 14 L CA -0.028 54.837 54.840 0.043 0.000 0.810 14 L CB 1.725 43.816 42.059 0.053 0.000 1.240 14 L HN 0.684 nan 8.230 nan 0.000 0.427 15 G N 0.919 109.735 108.800 0.026 0.000 2.612 15 G HA2 0.898 4.858 3.960 0.000 0.000 0.298 15 G HA3 0.898 4.858 3.960 0.000 0.000 0.298 15 G C -1.819 173.089 174.900 0.013 0.000 1.336 15 G CA -0.230 44.873 45.100 0.006 0.000 0.953 15 G HN 0.851 nan 8.290 nan 0.000 0.482 16 A N 1.038 123.863 122.820 0.007 0.000 2.608 16 A HA 0.703 5.023 4.320 0.000 0.000 0.292 16 A C -1.240 176.346 177.584 0.003 0.000 1.066 16 A CA -0.688 51.357 52.037 0.014 0.000 0.676 16 A CB 1.468 20.488 19.000 0.035 0.000 1.277 16 A HN 0.917 nan 8.150 nan 0.000 0.413 17 D N 0.540 120.943 120.400 0.004 0.000 2.255 17 D HA 0.620 5.260 4.640 0.000 0.000 0.249 17 D C 0.881 177.182 176.300 0.001 0.000 1.078 17 D CA 0.234 54.230 54.000 -0.006 0.000 0.896 17 D CB 1.650 42.447 40.800 -0.006 0.000 1.194 17 D HN 0.880 nan 8.370 nan 0.000 0.429 18 L N -0.283 120.872 121.223 -0.113 0.000 2.155 18 L HA -0.175 4.165 4.340 0.000 0.000 0.495 18 L C 0.438 177.291 176.870 -0.028 0.000 1.263 18 L CA 0.637 55.405 54.840 -0.121 0.000 3.265 18 L CB -1.048 40.793 42.059 -0.363 0.000 1.006 18 L HN 0.867 nan 8.230 nan 0.000 0.808 19 R N 0.586 121.077 120.500 -0.015 0.000 8.473 19 R HA 0.143 4.483 4.340 0.000 0.000 0.250 19 R C -1.137 175.152 176.300 -0.018 0.000 0.808 19 R CA 0.624 56.707 56.100 -0.028 0.000 2.071 19 R CB -0.299 29.981 30.300 -0.032 0.000 1.139 19 R HN 0.439 nan 8.270 nan 0.000 1.006 20 T N 1.085 115.620 114.554 -0.031 0.000 2.829 20 T HA 0.786 5.136 4.350 0.000 0.000 0.280 20 T C -0.024 174.655 174.700 -0.035 0.000 0.999 20 T CA 0.002 62.093 62.100 -0.016 0.000 0.983 20 T CB 1.930 70.795 68.868 -0.005 0.000 0.968 20 T HN 0.661 nan 8.240 nan 0.000 0.446 21 T N -1.063 113.487 114.554 -0.007 0.000 2.901 21 T HA 0.792 5.142 4.350 0.000 0.000 0.293 21 T C -0.564 174.162 174.700 0.042 0.000 1.084 21 T CA -0.987 61.113 62.100 -0.000 0.000 1.008 21 T CB 1.699 70.572 68.868 0.007 0.000 1.170 21 T HN 0.945 nan 8.240 nan 0.000 0.509 22 T N -1.060 113.542 114.554 0.080 0.000 3.089 22 T HA 0.672 5.022 4.350 0.000 0.000 0.340 22 T C 0.817 175.583 174.700 0.110 0.000 1.008 22 T CA -0.144 62.015 62.100 0.099 0.000 1.096 22 T CB 0.423 69.372 68.868 0.135 0.000 1.024 22 T HN 1.869 nan 8.240 nan 0.000 0.477 23 G N 2.865 111.711 108.800 0.077 0.000 2.531 23 G HA2 -0.026 3.934 3.960 0.000 0.000 0.274 23 G HA3 -0.026 3.934 3.960 0.000 0.000 0.274 23 G C 0.978 175.925 174.900 0.079 0.000 1.159 23 G CA 0.092 45.236 45.100 0.073 0.000 0.969 23 G HN 1.715 nan 8.290 nan 0.000 0.554 24 A N -1.019 121.857 122.820 0.093 0.000 2.275 24 A HA 0.559 4.879 4.320 0.000 0.000 0.212 24 A C 0.705 178.363 177.584 0.123 0.000 1.201 24 A CA 1.188 53.276 52.037 0.086 0.000 0.843 24 A CB -0.042 19.002 19.000 0.074 0.000 0.873 24 A HN 1.433 nan 8.150 nan 0.000 0.492 25 Y N 0.432 120.739 120.300 0.011 0.000 2.316 25 Y HA 0.497 5.047 4.550 0.000 0.000 0.331 25 Y C -0.091 175.815 175.900 0.010 0.000 1.083 25 Y CA -1.332 56.773 58.100 0.009 0.000 1.206 25 Y CB 0.421 38.886 38.460 0.009 0.000 1.195 25 Y HN 0.136 nan 8.280 nan 0.000 0.497 26 I N 7.542 127.718 120.570 -0.657 0.000 2.278 26 I HA 0.163 4.333 4.170 0.000 0.000 0.296 26 I C 1.121 176.763 176.117 -0.791 0.000 1.121 26 I CA 0.057 61.048 61.300 -0.514 0.000 1.267 26 I CB 0.684 38.486 38.000 -0.331 0.000 1.447 26 I HN 0.900 nan 8.210 nan 0.000 0.509 27 A N 5.252 127.817 122.820 -0.424 0.000 2.019 27 A HA -0.104 4.216 4.320 0.000 0.000 0.219 27 A C 0.995 178.504 177.584 -0.124 0.000 1.164 27 A CA 1.400 53.325 52.037 -0.186 0.000 0.644 27 A CB -0.178 18.834 19.000 0.021 0.000 0.805 27 A HN 0.688 nan 8.150 nan 0.000 0.449 28 N N -1.616 117.006 118.700 -0.130 0.000 2.406 28 N HA 0.205 4.945 4.740 0.000 0.000 0.283 28 N C 0.143 175.604 175.510 -0.082 0.000 1.074 28 N CA -0.389 52.616 53.050 -0.075 0.000 0.916 28 N CB 1.236 39.706 38.487 -0.028 0.000 1.639 28 N HN 0.303 nan 8.380 nan 0.000 0.485 29 R N 1.074 121.532 120.500 -0.071 0.000 2.365 29 R HA 0.214 4.554 4.340 0.000 0.000 0.223 29 R C 0.381 176.659 176.300 -0.037 0.000 0.899 29 R CA 0.326 56.389 56.100 -0.062 0.000 1.059 29 R CB -0.064 30.194 30.300 -0.070 0.000 1.086 29 R HN 0.189 nan 8.270 nan 0.000 0.522 30 V N -1.336 118.563 119.914 -0.024 0.000 2.915 30 V HA 0.306 4.426 4.120 0.000 0.000 0.364 30 V C -0.076 176.019 176.094 0.002 0.000 1.354 30 V CA -0.697 61.596 62.300 -0.010 0.000 1.213 30 V CB 0.217 32.037 31.823 -0.006 0.000 1.268 30 V HN 0.001 nan 8.190 nan 0.000 0.557 31 T N 2.213 116.768 114.554 0.001 0.000 2.932 31 T HA 0.170 4.520 4.350 0.000 0.000 0.312 31 T C -0.157 174.560 174.700 0.029 0.000 1.071 31 T CA 0.900 63.009 62.100 0.015 0.000 1.128 31 T CB 0.864 69.739 68.868 0.012 0.000 0.984 31 T HN 0.669 nan 8.240 nan 0.000 0.549 32 D N 1.188 121.615 120.400 0.044 0.000 2.460 32 D HA 0.234 4.874 4.640 0.000 0.000 0.232 32 D C 0.477 176.824 176.300 0.079 0.000 1.079 32 D CA -0.622 53.419 54.000 0.067 0.000 0.864 32 D CB 0.654 41.504 40.800 0.083 0.000 1.048 32 D HN 0.370 nan 8.370 nan 0.000 0.523 33 K N 2.442 122.889 120.400 0.078 0.000 2.444 33 K HA 0.197 4.517 4.320 0.000 0.000 0.193 33 K C 0.307 176.978 176.600 0.119 0.000 1.024 33 K CA 0.118 56.454 56.287 0.082 0.000 1.077 33 K CB 0.509 33.045 32.500 0.060 0.000 0.833 33 K HN 0.353 nan 8.250 nan 0.000 0.517 34 L N 2.054 123.377 121.223 0.166 0.000 2.270 34 L HA 0.202 4.542 4.340 0.000 0.000 0.286 34 L C -0.318 176.770 176.870 0.362 0.000 1.059 34 L CA -0.319 54.686 54.840 0.276 0.000 0.839 34 L CB 0.987 43.209 42.059 0.271 0.000 1.221 34 L HN -0.084 nan 8.230 nan 0.000 0.431 35 T N 2.825 117.535 114.554 0.259 0.000 2.824 35 T HA 0.341 4.691 4.350 0.000 0.000 0.280 35 T C 0.025 174.613 174.700 -0.188 0.000 0.995 35 T CA -0.583 61.554 62.100 0.061 0.000 1.009 35 T CB 1.843 70.751 68.868 0.067 0.000 0.955 35 T HN 0.404 nan 8.240 nan 0.000 0.452 36 R N 2.493 122.574 120.500 -0.699 0.000 2.221 36 R HA 0.364 4.704 4.340 0.000 0.000 0.327 36 R C 0.835 176.855 176.300 -0.467 0.000 1.033 36 R CA -0.147 55.239 56.100 -1.190 0.000 0.887 36 R CB 0.641 29.987 30.300 -1.590 0.000 1.057 36 R HN 0.594 nan 8.270 nan 0.000 0.455 37 V N 0.297 120.055 119.914 -0.259 0.000 3.645 37 V HA 0.323 4.443 4.120 0.000 0.000 0.275 37 V C -0.047 176.081 176.094 0.057 0.000 1.356 37 V CA 0.173 62.453 62.300 -0.033 0.000 1.051 37 V CB -0.251 31.641 31.823 0.115 0.000 0.828 37 V HN 0.823 nan 8.190 nan 0.000 0.441 38 H N -1.322 117.673 119.070 -0.125 0.000 2.917 38 H HA 0.334 4.890 4.556 0.000 0.000 0.299 38 H C 0.257 175.604 175.328 0.030 0.000 1.418 38 H CA -0.036 55.995 56.048 -0.029 0.000 1.138 38 H CB 1.170 30.948 29.762 0.028 0.000 1.830 38 H HN -0.118 nan 8.280 nan 0.000 0.514 39 D N 0.817 121.009 120.400 -0.347 0.000 2.126 39 D HA -0.141 4.499 4.640 0.000 0.000 0.190 39 D C 0.177 176.652 176.300 0.293 0.000 1.001 39 D CA 1.709 55.690 54.000 -0.032 0.000 0.841 39 D CB 0.218 40.961 40.800 -0.096 0.000 0.949 39 D HN 0.363 nan 8.370 nan 0.000 0.446 40 K N -0.335 120.277 120.400 0.353 0.000 2.792 40 K HA 0.355 4.675 4.320 0.000 0.000 0.207 40 K C -0.361 176.519 176.600 0.467 0.000 1.103 40 K CA -0.076 56.473 56.287 0.437 0.000 1.048 40 K CB 1.350 34.072 32.500 0.369 0.000 0.777 40 K HN 0.064 nan 8.250 nan 0.000 0.468 41 I N 0.937 121.808 120.570 0.501 0.000 2.468 41 I HA 0.355 4.525 4.170 0.000 0.000 0.284 41 I C -1.090 175.282 176.117 0.425 0.000 1.038 41 I CA -0.798 60.746 61.300 0.406 0.000 1.083 41 I CB 0.850 39.005 38.000 0.259 0.000 1.223 41 I HN -0.002 nan 8.210 nan 0.000 0.443 42 W N 5.790 127.180 121.300 0.150 0.000 2.894 42 W HA 0.730 5.390 4.660 0.000 0.000 0.345 42 W C -0.223 176.353 176.519 0.094 0.000 1.152 42 W CA -0.671 56.753 57.345 0.131 0.000 1.089 42 W CB 1.443 30.968 29.460 0.108 0.000 1.454 42 W HN 0.565 nan 8.180 nan 0.000 0.589 43 C N -0.794 118.684 119.300 0.297 0.000 3.171 43 C HA 0.875 5.335 4.460 0.000 0.000 0.308 43 C C -0.830 174.230 174.990 0.118 0.000 1.334 43 C CA -1.078 57.999 59.018 0.098 0.000 1.473 43 C CB 0.908 28.586 27.740 -0.103 0.000 1.866 43 C HN 0.636 nan 8.230 nan 0.000 0.465 44 C N 1.932 121.254 119.300 0.036 0.000 2.345 44 C HA 0.742 5.202 4.460 0.000 0.000 0.323 44 C C 0.215 175.215 174.990 0.017 0.000 1.276 44 C CA -0.359 58.690 59.018 0.052 0.000 1.543 44 C CB 0.330 28.096 27.740 0.042 0.000 2.211 44 C HN 0.946 nan 8.230 nan 0.000 0.493 45 R N 2.046 122.572 120.500 0.043 0.000 2.346 45 R HA 0.683 5.023 4.340 0.000 0.000 0.311 45 R C -0.239 176.085 176.300 0.039 0.000 0.983 45 R CA 0.061 56.186 56.100 0.041 0.000 0.880 45 R CB 1.673 32.012 30.300 0.065 0.000 1.100 45 R HN 0.893 nan 8.270 nan 0.000 0.453 46 S N 0.787 116.508 115.700 0.035 0.000 2.564 46 S HA 0.862 5.332 4.470 0.000 0.000 0.274 46 S C 0.162 174.785 174.600 0.039 0.000 1.124 46 S CA -0.055 58.166 58.200 0.036 0.000 0.869 46 S CB 2.354 65.572 63.200 0.030 0.000 1.105 46 S HN 0.949 nan 8.310 nan 0.000 0.472 47 G N 1.576 110.399 108.800 0.038 0.000 2.516 47 G HA2 -0.018 3.942 3.960 0.000 0.000 0.220 47 G HA3 -0.018 3.942 3.960 0.000 0.000 0.220 47 G C 0.019 174.943 174.900 0.040 0.000 1.165 47 G CA -0.186 44.937 45.100 0.039 0.000 1.013 47 G HN 1.985 nan 8.290 nan 0.000 0.590 48 S N 1.217 116.942 115.700 0.041 0.000 2.516 48 S HA 0.523 4.993 4.470 0.000 0.000 0.282 48 S C 1.668 176.294 174.600 0.045 0.000 1.286 48 S CA 0.719 58.943 58.200 0.041 0.000 1.066 48 S CB 0.921 64.144 63.200 0.039 0.000 0.884 48 S HN 2.064 nan 8.310 nan 0.000 0.491 49 A N 5.789 128.634 122.820 0.041 0.000 1.873 49 A HA 0.165 4.485 4.320 0.000 0.000 0.215 49 A C 2.419 180.029 177.584 0.044 0.000 1.186 49 A CA 1.587 53.649 52.037 0.043 0.000 0.616 49 A CB -1.461 17.562 19.000 0.038 0.000 0.823 49 A HN 1.228 nan 8.150 nan 0.000 0.442 50 A N 0.257 123.100 122.820 0.038 0.000 1.883 50 A HA -0.230 4.090 4.320 0.000 0.000 0.217 50 A C 1.788 179.396 177.584 0.039 0.000 1.186 50 A CA 2.119 54.177 52.037 0.034 0.000 0.624 50 A CB -0.698 18.319 19.000 0.029 0.000 0.822 50 A HN 0.470 nan 8.150 nan 0.000 0.444 51 D N -0.486 119.940 120.400 0.043 0.000 2.084 51 D HA -0.118 4.522 4.640 0.000 0.000 0.196 51 D C 2.407 178.750 176.300 0.072 0.000 0.985 51 D CA 2.344 56.375 54.000 0.051 0.000 0.826 51 D CB -0.898 39.932 40.800 0.051 0.000 0.978 51 D HN 0.617 nan 8.370 nan 0.000 0.456 52 T N -1.192 113.409 114.554 0.080 0.000 2.788 52 T HA -0.176 4.174 4.350 0.000 0.000 0.268 52 T C 1.954 176.722 174.700 0.115 0.000 1.044 52 T CA 1.153 63.319 62.100 0.110 0.000 1.139 52 T CB -0.357 68.568 68.868 0.096 0.000 0.867 52 T HN 0.140 nan 8.240 nan 0.000 0.454 53 Q N 0.992 120.840 119.800 0.080 0.000 2.020 53 Q HA 0.053 4.393 4.340 0.000 0.000 0.202 53 Q C 2.903 178.936 176.000 0.056 0.000 0.982 53 Q CA 1.501 57.344 55.803 0.066 0.000 0.838 53 Q CB -0.527 28.239 28.738 0.046 0.000 0.899 53 Q HN 0.714 nan 8.270 nan 0.000 0.423 54 A N 0.916 123.763 122.820 0.045 0.000 1.908 54 A HA -0.217 4.103 4.320 0.000 0.000 0.218 54 A C 2.025 179.628 177.584 0.031 0.000 1.181 54 A CA 1.369 53.422 52.037 0.028 0.000 0.627 54 A CB -0.764 18.250 19.000 0.023 0.000 0.818 54 A HN 0.337 nan 8.150 nan 0.000 0.445 55 I N -0.499 120.108 120.570 0.061 0.000 2.142 55 I HA -0.289 3.881 4.170 0.000 0.000 0.240 55 I C 3.046 179.164 176.117 0.003 0.000 1.078 55 I CA 1.098 62.432 61.300 0.057 0.000 1.343 55 I CB -0.490 37.602 38.000 0.153 0.000 1.046 55 I HN 0.382 nan 8.210 nan 0.000 0.405 56 A N 0.706 123.593 122.820 0.111 0.000 1.865 56 A HA -0.286 4.034 4.320 0.000 0.000 0.217 56 A C 1.934 179.518 177.584 0.001 0.000 1.191 56 A CA 2.358 54.458 52.037 0.105 0.000 0.623 56 A CB -0.805 18.311 19.000 0.195 0.000 0.826 56 A HN 0.369 nan 8.150 nan 0.000 0.444 57 D N -0.145 120.266 120.400 0.017 0.000 2.158 57 D HA -0.153 4.487 4.640 0.000 0.000 0.197 57 D C 1.767 178.072 176.300 0.009 0.000 0.995 57 D CA 1.286 55.290 54.000 0.007 0.000 0.846 57 D CB -0.318 40.483 40.800 0.002 0.000 0.941 57 D HN 0.565 nan 8.370 nan 0.000 0.456 58 I N -0.081 120.487 120.570 -0.003 0.000 2.286 58 I HA -0.186 3.984 4.170 0.000 0.000 0.245 58 I C 2.319 178.494 176.117 0.098 0.000 1.104 58 I CA 0.393 61.716 61.300 0.039 0.000 1.397 58 I CB -0.047 37.976 38.000 0.038 0.000 1.072 58 I HN -0.108 nan 8.210 nan 0.000 0.417 59 V N 0.762 120.624 119.914 -0.087 0.000 2.287 59 V HA -0.365 3.755 4.120 0.000 0.000 0.248 59 V C 2.509 178.565 176.094 -0.063 0.000 1.053 59 V CA 2.297 64.475 62.300 -0.203 0.000 1.027 59 V CB -0.828 30.518 31.823 -0.795 0.000 0.646 59 V HN 0.533 nan 8.190 nan 0.000 0.447 60 Q N -0.645 119.128 119.800 -0.045 0.000 2.112 60 Q HA -0.311 4.029 4.340 0.000 0.000 0.206 60 Q C 2.234 178.250 176.000 0.028 0.000 0.987 60 Q CA 2.649 58.454 55.803 0.003 0.000 0.858 60 Q CB -0.447 28.293 28.738 0.004 0.000 0.905 60 Q HN 0.800 nan 8.270 nan 0.000 0.420 61 Y N -0.024 120.238 120.300 -0.064 0.000 2.181 61 Y HA -0.269 4.281 4.550 0.000 0.000 0.288 61 Y C 2.070 177.917 175.900 -0.087 0.000 1.146 61 Y CA 2.130 60.172 58.100 -0.097 0.000 1.164 61 Y CB -0.424 37.933 38.460 -0.171 0.000 0.982 61 Y HN 0.278 nan 8.280 nan 0.000 0.515 62 H N 0.204 119.128 119.070 -0.243 0.000 2.389 62 H HA -0.093 4.463 4.556 0.000 0.000 0.299 62 H C 2.299 177.520 175.328 -0.179 0.000 1.081 62 H CA 1.936 57.817 56.048 -0.278 0.000 1.345 62 H CB -0.168 29.544 29.762 -0.084 0.000 1.393 62 H HN 0.409 nan 8.280 nan 0.000 0.520 63 L N 0.285 121.502 121.223 -0.011 0.000 2.109 63 L HA -0.107 4.233 4.340 0.000 0.000 0.207 63 L C 2.575 179.465 176.870 0.034 0.000 1.086 63 L CA 1.014 55.834 54.840 -0.033 0.000 0.760 63 L CB -0.331 41.669 42.059 -0.098 0.000 0.910 63 L HN 0.263 nan 8.230 nan 0.000 0.437 64 E N 0.823 121.019 120.200 -0.006 0.000 2.077 64 E HA -0.275 4.075 4.350 0.000 0.000 0.193 64 E C 2.222 178.790 176.600 -0.054 0.000 0.989 64 E CA 1.202 57.606 56.400 0.007 0.000 0.800 64 E CB -0.020 29.661 29.700 -0.031 0.000 0.746 64 E HN 0.255 nan 8.360 nan 0.000 0.452 65 L N 0.288 121.398 121.223 -0.187 0.000 2.056 65 L HA -0.127 4.213 4.340 0.000 0.000 0.207 65 L C 2.207 179.017 176.870 -0.100 0.000 1.078 65 L CA 1.855 56.576 54.840 -0.200 0.000 0.749 65 L CB -0.898 40.944 42.059 -0.363 0.000 0.901 65 L HN 0.324 nan 8.230 nan 0.000 0.433 66 Y N -0.112 120.126 120.300 -0.103 0.000 2.128 66 Y HA -0.313 4.238 4.550 0.000 0.000 0.284 66 Y C 2.368 178.246 175.900 -0.036 0.000 1.154 66 Y CA 2.500 60.612 58.100 0.021 0.000 1.149 66 Y CB -0.519 37.977 38.460 0.061 0.000 0.976 66 Y HN 0.197 nan 8.280 nan 0.000 0.505 67 T N -0.491 114.195 114.554 0.219 0.000 2.684 67 T HA -0.215 4.135 4.350 0.000 0.000 0.267 67 T C 2.054 176.728 174.700 -0.044 0.000 1.036 67 T CA 1.740 63.929 62.100 0.148 0.000 1.148 67 T CB -0.540 68.459 68.868 0.217 0.000 0.863 67 T HN 0.359 nan 8.240 nan 0.000 0.436 68 S N 1.244 116.887 115.700 -0.095 0.000 2.387 68 S HA -0.162 4.308 4.470 0.000 0.000 0.230 68 S C 2.184 176.621 174.600 -0.271 0.000 1.035 68 S CA 1.261 59.373 58.200 -0.146 0.000 1.014 68 S CB -0.259 62.858 63.200 -0.137 0.000 0.836 68 S HN 0.604 nan 8.310 nan 0.000 0.466 69 Q N -1.449 118.043 119.800 -0.514 0.000 2.226 69 Q HA 0.160 4.500 4.340 0.000 0.000 0.199 69 Q C -0.150 175.315 176.000 -0.892 0.000 0.945 69 Q CA 0.594 55.874 55.803 -0.871 0.000 0.861 69 Q CB 0.271 28.089 28.738 -1.534 0.000 0.953 69 Q HN 0.583 nan 8.270 nan 0.000 0.490 73 T N 3.147 117.825 114.554 0.207 0.000 2.928 73 T HA 0.431 4.781 4.350 0.000 0.000 0.305 73 T C -1.957 172.871 174.700 0.213 0.000 1.035 73 T CA 0.134 62.361 62.100 0.211 0.000 1.145 73 T CB 1.054 70.032 68.868 0.183 0.000 0.963 73 T HN 0.480 nan 8.240 nan 0.000 0.545 74 P HA 0.312 nan 4.420 nan 0.000 0.287 74 P C -0.347 176.822 177.300 -0.218 0.000 1.270 74 P CA -0.705 62.199 63.100 -0.326 0.000 0.844 74 P CB 1.094 32.289 31.700 -0.841 0.000 1.068 75 S N 0.703 116.288 115.700 -0.191 0.000 2.634 75 S HA 0.148 4.618 4.470 0.000 0.000 0.261 75 S C 1.263 175.790 174.600 -0.123 0.000 1.271 75 S CA -0.055 58.081 58.200 -0.107 0.000 0.985 75 S CB -0.371 62.783 63.200 -0.076 0.000 0.968 75 S HN 0.454 nan 8.310 nan 0.000 0.568 76 T N 0.444 114.973 114.554 -0.041 0.000 2.904 76 T HA -0.040 4.310 4.350 0.000 0.000 0.267 76 T C 1.641 176.227 174.700 -0.190 0.000 1.059 76 T CA 1.387 63.483 62.100 -0.007 0.000 1.137 76 T CB -0.441 68.519 68.868 0.153 0.000 0.879 76 T HN 0.788 nan 8.240 nan 0.000 0.467 77 E N 0.663 120.737 120.200 -0.209 0.000 2.051 77 E HA -0.161 4.189 4.350 0.000 0.000 0.192 77 E C 2.131 178.498 176.600 -0.387 0.000 0.991 77 E CA 1.342 57.474 56.400 -0.446 0.000 0.799 77 E CB -0.058 29.557 29.700 -0.142 0.000 0.748 77 E HN 0.345 nan 8.360 nan 0.000 0.449 78 T N 0.562 114.954 114.554 -0.271 0.000 2.720 78 T HA -0.166 4.184 4.350 0.000 0.000 0.268 78 T C 1.806 176.348 174.700 -0.264 0.000 1.037 78 T CA 1.362 63.293 62.100 -0.281 0.000 1.144 78 T CB -0.292 68.346 68.868 -0.384 0.000 0.864 78 T HN 0.337 nan 8.240 nan 0.000 0.444 79 A N 1.330 124.013 122.820 -0.229 0.000 1.902 79 A HA 0.133 4.453 4.320 0.000 0.000 0.217 79 A C 2.622 180.224 177.584 0.031 0.000 1.181 79 A CA 1.853 53.834 52.037 -0.093 0.000 0.623 79 A CB -1.044 17.954 19.000 -0.003 0.000 0.818 79 A HN 0.514 nan 8.150 nan 0.000 0.443 80 A N -0.955 121.774 122.820 -0.150 0.000 1.969 80 A HA -0.065 4.255 4.320 0.000 0.000 0.218 80 A C 2.438 179.972 177.584 -0.084 0.000 1.169 80 A CA 2.026 53.971 52.037 -0.154 0.000 0.635 80 A CB -0.809 17.810 19.000 -0.635 0.000 0.810 80 A HN 0.549 nan 8.150 nan 0.000 0.445 81 S N -0.660 114.941 115.700 -0.165 0.000 2.368 81 S HA -0.109 4.361 4.470 0.000 0.000 0.224 81 S C 1.881 176.429 174.600 -0.086 0.000 1.029 81 S CA 1.562 59.685 58.200 -0.128 0.000 0.988 81 S CB -0.392 62.713 63.200 -0.157 0.000 0.838 81 S HN 0.292 nan 8.310 nan 0.000 0.462 82 V N 1.043 120.891 119.914 -0.111 0.000 2.358 82 V HA -0.066 4.054 4.120 0.000 0.000 0.246 82 V C 2.038 178.069 176.094 -0.105 0.000 1.047 82 V CA 1.704 63.903 62.300 -0.167 0.000 1.035 82 V CB -0.854 30.815 31.823 -0.257 0.000 0.658 82 V HN 0.462 nan 8.190 nan 0.000 0.452 83 F N 0.818 120.730 119.950 -0.063 0.000 2.075 83 F HA -0.176 4.351 4.527 0.000 0.000 0.297 83 F C 2.542 178.339 175.800 -0.005 0.000 1.113 83 F CA 2.203 60.193 58.000 -0.017 0.000 1.218 83 F CB -0.485 38.509 39.000 -0.010 0.000 0.984 83 F HN 0.021 nan 8.300 nan 0.000 0.472 84 K N 0.653 121.166 120.400 0.187 0.000 2.063 84 K HA -0.268 4.052 4.320 0.000 0.000 0.208 84 K C 2.020 178.678 176.600 0.098 0.000 1.048 84 K CA 1.988 58.338 56.287 0.105 0.000 0.928 84 K CB -0.379 32.131 32.500 0.016 0.000 0.713 84 K HN 0.150 nan 8.250 nan 0.000 0.442 85 E N 0.954 121.180 120.200 0.043 0.000 2.058 85 E HA -0.130 4.220 4.350 0.000 0.000 0.194 85 E C 2.139 178.789 176.600 0.084 0.000 0.997 85 E CA 1.368 57.795 56.400 0.044 0.000 0.801 85 E CB -0.249 29.433 29.700 -0.030 0.000 0.746 85 E HN 0.377 nan 8.360 nan 0.000 0.450 86 L N -0.796 120.460 121.223 0.056 0.000 2.056 86 L HA -0.196 4.144 4.340 0.000 0.000 0.207 86 L C 2.487 179.414 176.870 0.095 0.000 1.078 86 L CA 0.995 55.872 54.840 0.062 0.000 0.749 86 L CB -0.275 41.805 42.059 0.034 0.000 0.901 86 L HN 0.277 nan 8.230 nan 0.000 0.433 87 C N -1.722 117.659 119.300 0.136 0.000 2.446 87 C HA -0.146 4.314 4.460 0.000 0.000 0.279 87 C C 2.629 177.703 174.990 0.140 0.000 1.366 87 C CA 0.149 59.249 59.018 0.137 0.000 1.763 87 C CB -0.685 27.151 27.740 0.160 0.000 1.929 87 C HN 0.523 nan 8.230 nan 0.000 0.509 88 Y N 1.789 122.108 120.300 0.033 0.000 2.201 88 Y HA -0.031 4.519 4.550 0.000 0.000 0.292 88 Y C 2.403 178.313 175.900 0.016 0.000 1.119 88 Y CA 1.647 59.759 58.100 0.021 0.000 1.127 88 Y CB -0.203 38.263 38.460 0.010 0.000 1.019 88 Y HN 0.084 nan 8.280 nan 0.000 0.514 89 E N 0.544 120.780 120.200 0.060 0.000 2.204 89 E HA -0.142 4.208 4.350 0.000 0.000 0.195 89 E C 0.538 177.094 176.600 -0.073 0.000 0.990 89 E CA 1.128 57.509 56.400 -0.031 0.000 0.821 89 E CB -0.181 29.558 29.700 0.066 0.000 0.750 89 E HN 0.418 nan 8.360 nan 0.000 0.477 90 N N -0.164 118.513 118.700 -0.038 0.000 2.338 90 N HA 0.016 4.756 4.740 0.000 0.000 0.251 90 N C 0.566 176.055 175.510 -0.035 0.000 1.199 90 N CA 0.059 53.091 53.050 -0.029 0.000 0.879 90 N CB 0.592 39.083 38.487 0.006 0.000 1.159 90 N HN 0.248 nan 8.380 nan 0.000 0.514 91 K N -0.503 119.849 120.400 -0.079 0.000 2.160 91 K HA -0.081 4.239 4.320 0.000 0.000 0.206 91 K C 0.290 176.865 176.600 -0.042 0.000 1.047 91 K CA 0.879 57.131 56.287 -0.059 0.000 0.930 91 K CB 0.087 32.521 32.500 -0.111 0.000 0.720 91 K HN -0.078 nan 8.250 nan 0.000 0.450 95 L N 0.528 121.760 121.223 0.014 0.000 2.371 95 L HA 0.623 4.963 4.340 0.000 0.000 0.262 95 L C -0.322 176.566 176.870 0.031 0.000 1.006 95 L CA -0.422 54.434 54.840 0.028 0.000 0.818 95 L CB 2.467 44.550 42.059 0.040 0.000 1.354 95 L HN -0.165 nan 8.230 nan 0.000 0.415 96 T N 1.628 116.204 114.554 0.038 0.000 3.305 96 T HA 0.591 4.941 4.350 0.000 0.000 0.348 96 T C -0.624 174.104 174.700 0.047 0.000 1.394 96 T CA -0.396 61.726 62.100 0.037 0.000 1.549 96 T CB 0.924 69.811 68.868 0.031 0.000 0.962 96 T HN 0.592 nan 8.240 nan 0.000 0.609 97 A N 1.363 124.216 122.820 0.056 0.000 2.353 97 A HA 0.827 5.147 4.320 0.000 0.000 0.299 97 A C 0.221 177.841 177.584 0.059 0.000 1.089 97 A CA -0.860 51.216 52.037 0.065 0.000 0.736 97 A CB 1.189 20.244 19.000 0.091 0.000 1.195 97 A HN 0.682 nan 8.150 nan 0.000 0.447 98 G N 1.986 110.813 108.800 0.045 0.000 2.522 98 G HA2 0.571 4.531 3.960 0.000 0.000 0.318 98 G HA3 0.571 4.531 3.960 0.000 0.000 0.318 98 G C -0.675 174.232 174.900 0.012 0.000 1.192 98 G CA -0.244 44.877 45.100 0.034 0.000 0.988 98 G HN 0.639 nan 8.290 nan 0.000 0.480 99 I N 2.070 122.631 120.570 -0.016 0.000 2.569 99 I HA 0.452 4.622 4.170 0.000 0.000 0.296 99 I C -0.414 175.630 176.117 -0.122 0.000 1.028 99 I CA -0.916 60.324 61.300 -0.100 0.000 1.082 99 I CB 2.573 40.441 38.000 -0.219 0.000 1.264 99 I HN 0.222 nan 8.210 nan 0.000 0.429 100 I N 5.883 126.380 120.570 -0.121 0.000 2.362 100 I HA 0.353 4.524 4.170 0.000 0.000 0.289 100 I C -0.708 175.348 176.117 -0.101 0.000 0.994 100 I CA -0.823 60.435 61.300 -0.071 0.000 1.158 100 I CB 1.849 39.841 38.000 -0.013 0.000 1.315 100 I HN 0.140 nan 8.210 nan 0.000 0.451 101 V N 5.773 125.652 119.914 -0.059 0.000 2.370 101 V HA 0.720 4.840 4.120 0.000 0.000 0.283 101 V C 0.190 176.379 176.094 0.158 0.000 1.023 101 V CA -0.413 61.884 62.300 -0.005 0.000 0.857 101 V CB 1.340 33.144 31.823 -0.031 0.000 0.985 101 V HN 0.823 nan 8.190 nan 0.000 0.443 102 A N 3.741 126.669 122.820 0.180 0.000 2.374 102 A HA 0.971 5.291 4.320 0.000 0.000 0.305 102 A C -0.044 177.690 177.584 0.250 0.000 1.053 102 A CA -0.118 52.043 52.037 0.207 0.000 0.726 102 A CB 1.853 20.958 19.000 0.174 0.000 1.229 102 A HN 1.140 nan 8.150 nan 0.000 0.431 103 G N -0.151 108.793 108.800 0.240 0.000 2.696 103 G HA2 0.544 4.504 3.960 0.000 0.000 0.295 103 G HA3 0.544 4.504 3.960 0.000 0.000 0.295 103 G C -1.859 173.175 174.900 0.223 0.000 1.398 103 G CA -0.454 44.796 45.100 0.251 0.000 0.920 103 G HN 1.017 nan 8.290 nan 0.000 0.492 104 Y N 1.221 121.600 120.300 0.131 0.000 2.352 104 Y HA 0.563 5.113 4.550 0.000 0.000 0.339 104 Y C 0.319 176.271 175.900 0.086 0.000 0.992 104 Y CA -0.183 57.966 58.100 0.082 0.000 1.100 104 Y CB 2.346 40.840 38.460 0.056 0.000 1.192 104 Y HN 0.802 nan 8.280 nan 0.000 0.458 105 D N 0.803 120.641 120.400 -0.937 0.000 2.874 105 D HA 0.061 4.701 4.640 0.000 0.000 0.165 105 D C -0.028 175.750 176.300 -0.871 0.000 1.410 105 D CA 0.571 54.194 54.000 -0.630 0.000 1.561 105 D CB 0.054 40.710 40.800 -0.240 0.000 1.417 105 D HN 0.534 nan 8.370 nan 0.000 0.196 106 N N 1.347 119.969 118.700 -0.131 0.000 2.586 106 N HA -0.379 4.361 4.740 0.000 0.000 0.244 106 N C 0.630 176.071 175.510 -0.114 0.000 1.215 106 N CA 1.898 54.890 53.050 -0.097 0.000 0.796 106 N CB -0.597 37.852 38.487 -0.064 0.000 1.185 106 N HN 0.741 nan 8.380 nan 0.000 0.577 107 K N -1.359 118.930 120.400 -0.185 0.000 3.589 107 K HA -0.237 4.083 4.320 0.000 0.000 0.169 107 K C 0.185 176.725 176.600 -0.100 0.000 1.280 107 K CA 1.815 58.049 56.287 -0.088 0.000 0.471 107 K CB -1.582 30.898 32.500 -0.034 0.000 0.686 107 K HN 0.279 nan 8.250 nan 0.000 0.691 108 G N 1.222 110.032 108.800 0.016 0.000 2.495 108 G HA2 0.605 4.565 3.960 0.000 0.000 0.318 108 G HA3 0.605 4.565 3.960 0.000 0.000 0.318 108 G C -1.384 173.541 174.900 0.042 0.000 1.257 108 G CA -0.439 44.707 45.100 0.076 0.000 0.962 108 G HN 0.492 nan 8.290 nan 0.000 0.483 109 E N -0.186 120.053 120.200 0.065 0.000 2.312 109 E HA 0.599 4.949 4.350 0.000 0.000 0.267 109 E C -1.300 175.303 176.600 0.005 0.000 0.894 109 E CA -0.873 55.526 56.400 -0.001 0.000 0.773 109 E CB 3.236 32.969 29.700 0.055 0.000 1.241 109 E HN 0.215 nan 8.360 nan 0.000 0.432 110 V N 2.613 122.419 119.914 -0.180 0.000 2.525 110 V HA 0.322 4.442 4.120 0.000 0.000 0.299 110 V C -1.684 174.228 176.094 -0.305 0.000 1.034 110 V CA -0.736 61.503 62.300 -0.103 0.000 0.863 110 V CB 0.965 32.766 31.823 -0.036 0.000 0.999 110 V HN 0.559 nan 8.190 nan 0.000 0.423 111 Y N 1.986 122.286 120.300 -0.001 0.000 2.331 111 Y HA 0.566 5.116 4.550 0.000 0.000 0.334 111 Y C 0.497 176.383 175.900 -0.022 0.000 0.960 111 Y CA -0.577 57.518 58.100 -0.010 0.000 1.130 111 Y CB 2.190 40.641 38.460 -0.015 0.000 1.164 111 Y HN 0.504 nan 8.280 nan 0.000 0.458 112 T N 5.243 119.870 114.554 0.121 0.000 2.795 112 T HA 0.626 4.976 4.350 0.000 0.000 0.282 112 T C -0.552 174.231 174.700 0.139 0.000 0.980 112 T CA -0.456 61.693 62.100 0.082 0.000 1.012 112 T CB 0.045 68.930 68.868 0.029 0.000 0.936 112 T HN 0.535 nan 8.240 nan 0.000 0.457 113 I N 8.914 129.532 120.570 0.080 0.000 2.428 113 I HA 0.326 4.496 4.170 0.000 0.000 0.279 113 I C -1.994 174.178 176.117 0.092 0.000 1.040 113 I CA -2.227 59.129 61.300 0.094 0.000 1.171 113 I CB 1.700 39.729 38.000 0.049 0.000 1.312 113 I HN 0.449 nan 8.210 nan 0.000 0.470 114 P HA 0.105 nan 4.420 nan 0.000 0.275 114 P C 0.964 178.319 177.300 0.092 0.000 1.266 114 P CA -0.532 62.625 63.100 0.095 0.000 0.793 114 P CB 1.478 33.236 31.700 0.096 0.000 1.074 115 L N 1.217 122.481 121.223 0.069 0.000 2.085 115 L HA -0.207 4.133 4.340 0.000 0.000 0.218 115 L C 2.744 179.659 176.870 0.075 0.000 1.080 115 L CA 2.746 57.623 54.840 0.062 0.000 0.776 115 L CB -2.171 39.914 42.059 0.043 0.000 0.891 115 L HN 0.643 nan 8.230 nan 0.000 0.437 116 G N -2.284 106.570 108.800 0.091 0.000 2.422 116 G HA2 0.095 4.055 3.960 0.000 0.000 0.218 116 G HA3 0.095 4.055 3.960 0.000 0.000 0.218 116 G C 1.214 176.210 174.900 0.160 0.000 1.146 116 G CA 0.977 46.142 45.100 0.108 0.000 0.769 116 G HN 0.802 nan 8.290 nan 0.000 0.547 117 G N -1.090 107.815 108.800 0.174 0.000 2.159 117 G HA2 -0.046 3.914 3.960 0.000 0.000 0.170 117 G HA3 -0.046 3.914 3.960 0.000 0.000 0.170 117 G C 0.418 175.416 174.900 0.164 0.000 1.007 117 G CA 0.649 45.883 45.100 0.223 0.000 0.672 117 G HN 1.390 nan 8.290 nan 0.000 0.507 118 S N -0.747 115.020 115.700 0.111 0.000 2.652 118 S HA 0.826 5.296 4.470 0.000 0.000 0.270 118 S C 0.142 174.662 174.600 -0.133 0.000 1.243 118 S CA -0.127 58.051 58.200 -0.037 0.000 0.999 118 S CB 2.557 65.774 63.200 0.028 0.000 0.973 118 S HN 1.240 nan 8.310 nan 0.000 0.544 119 V N 1.537 121.238 119.914 -0.355 0.000 2.680 119 V HA 0.564 4.684 4.120 0.000 0.000 0.309 119 V C -0.775 174.982 176.094 -0.562 0.000 1.052 119 V CA -0.723 61.422 62.300 -0.258 0.000 0.908 119 V CB 1.434 33.200 31.823 -0.094 0.000 1.001 119 V HN 0.986 nan 8.190 nan 0.000 0.431 120 H N 2.389 121.500 119.070 0.068 0.000 3.018 120 H HA 0.380 4.936 4.556 0.000 0.000 0.334 120 H C -0.767 174.547 175.328 -0.024 0.000 0.983 120 H CA -0.686 55.372 56.048 0.017 0.000 1.363 120 H CB 2.311 32.061 29.762 -0.020 0.000 1.668 120 H HN 0.666 nan 8.280 nan 0.000 0.513 121 K N 4.187 124.585 120.400 -0.003 0.000 2.276 121 K HA 0.543 4.863 4.320 0.000 0.000 0.283 121 K C -0.963 175.520 176.600 -0.194 0.000 1.044 121 K CA -0.273 55.843 56.287 -0.286 0.000 0.944 121 K CB 0.637 32.921 32.500 -0.360 0.000 1.012 121 K HN 0.473 nan 8.250 nan 0.000 0.472 122 L N 4.377 125.457 121.223 -0.240 0.000 2.491 122 L HA 0.347 4.687 4.340 0.000 0.000 0.254 122 L C -2.080 174.698 176.870 -0.153 0.000 1.048 122 L CA -2.063 52.667 54.840 -0.183 0.000 0.855 122 L CB 2.173 44.095 42.059 -0.229 0.000 1.466 122 L HN 0.471 nan 8.230 nan 0.000 0.409 123 P HA -0.069 nan 4.420 nan 0.000 0.219 123 P C -1.257 176.034 177.300 -0.016 0.000 1.150 123 P CA 1.239 64.351 63.100 0.021 0.000 0.814 123 P CB 0.128 31.906 31.700 0.130 0.000 0.787 124 Y N -3.997 116.085 120.300 -0.364 0.000 2.702 124 Y HA 0.721 5.271 4.550 0.000 0.000 0.336 124 Y C -2.050 173.714 175.900 -0.227 0.000 1.203 124 Y CA -1.895 56.023 58.100 -0.303 0.000 1.072 124 Y CB 0.454 38.601 38.460 -0.522 0.000 1.327 124 Y HN -0.143 nan 8.280 nan 0.000 0.456 125 A N 2.406 125.094 122.820 -0.220 0.000 2.549 125 A HA 0.833 5.153 4.320 0.000 0.000 0.297 125 A C -1.518 175.992 177.584 -0.123 0.000 1.061 125 A CA -0.528 51.326 52.037 -0.306 0.000 0.690 125 A CB 1.362 20.256 19.000 -0.178 0.000 1.287 125 A HN 1.361 nan 8.150 nan 0.000 0.402 126 I N -1.602 118.855 120.570 -0.188 0.000 2.689 126 I HA 0.997 5.167 4.170 0.000 0.000 0.299 126 I C -0.259 175.798 176.117 -0.099 0.000 1.059 126 I CA -0.965 60.261 61.300 -0.123 0.000 1.055 126 I CB 2.187 40.074 38.000 -0.188 0.000 1.243 126 I HN 1.193 nan 8.210 nan 0.000 0.425 127 A N 2.931 125.728 122.820 -0.038 0.000 2.586 127 A HA 0.964 5.284 4.320 0.000 0.000 0.290 127 A C -0.254 177.343 177.584 0.021 0.000 1.086 127 A CA -0.275 51.764 52.037 0.003 0.000 0.665 127 A CB 0.854 19.855 19.000 0.002 0.000 1.279 127 A HN 2.368 nan 8.150 nan 0.000 0.423 128 G N -0.818 108.001 108.800 0.032 0.000 2.662 128 G HA2 0.311 4.271 3.960 0.000 0.000 0.686 128 G HA3 0.311 4.271 3.960 0.000 0.000 0.686 128 G C 0.761 175.684 174.900 0.038 0.000 1.271 128 G CA 0.388 45.510 45.100 0.036 0.000 0.816 128 G HN 2.237 nan 8.290 nan 0.000 0.608 129 S N -0.549 115.177 115.700 0.044 0.000 2.383 129 S HA -0.030 4.440 4.470 0.000 0.000 0.229 129 S C 2.589 177.218 174.600 0.049 0.000 1.030 129 S CA 2.218 60.441 58.200 0.038 0.000 1.002 129 S CB -0.595 62.651 63.200 0.077 0.000 0.829 129 S HN 2.204 nan 8.310 nan 0.000 0.467 130 G N 1.875 110.753 108.800 0.130 0.000 2.443 130 G HA2 -0.144 3.816 3.960 0.000 0.000 0.219 130 G HA3 -0.144 3.816 3.960 0.000 0.000 0.219 130 G C 1.682 176.685 174.900 0.173 0.000 1.131 130 G CA 1.111 46.359 45.100 0.246 0.000 0.775 130 G HN 0.777 nan 8.290 nan 0.000 0.547 131 S N 1.382 117.130 115.700 0.080 0.000 2.402 131 S HA -0.245 4.225 4.470 0.000 0.000 0.233 131 S C 2.437 177.132 174.600 0.159 0.000 1.030 131 S CA 2.369 60.610 58.200 0.068 0.000 1.003 131 S CB -1.254 61.966 63.200 0.034 0.000 0.813 131 S HN 0.560 nan 8.310 nan 0.000 0.477 132 T N -0.618 113.953 114.554 0.029 0.000 2.759 132 T HA -0.068 4.282 4.350 0.000 0.000 0.269 132 T C 1.314 175.979 174.700 -0.058 0.000 1.042 132 T CA 1.175 63.246 62.100 -0.049 0.000 1.140 132 T CB -0.975 67.603 68.868 -0.483 0.000 0.864 132 T HN 0.422 nan 8.240 nan 0.000 0.455 133 F N 1.876 121.935 119.950 0.182 0.000 2.748 133 F HA 0.351 4.878 4.527 0.000 0.000 0.299 133 F C 1.790 177.680 175.800 0.151 0.000 1.154 133 F CA -0.534 57.537 58.000 0.119 0.000 1.446 133 F CB -0.557 38.525 39.000 0.137 0.000 1.112 133 F HN 0.372 nan 8.300 nan 0.000 0.584 134 I N -5.560 115.198 120.570 0.312 0.000 3.947 134 I HA 0.184 4.354 4.170 0.000 0.000 0.327 134 I C 1.178 177.436 176.117 0.235 0.000 1.519 134 I CA -0.223 61.238 61.300 0.268 0.000 1.122 134 I CB -0.723 37.389 38.000 0.186 0.000 1.146 134 I HN -0.116 nan 8.210 nan 0.000 0.442 135 Y N 2.664 123.048 120.300 0.140 0.000 2.145 135 Y HA -0.071 4.479 4.550 0.000 0.000 0.286 135 Y C 2.682 178.672 175.900 0.151 0.000 1.145 135 Y CA 2.449 60.621 58.100 0.121 0.000 1.148 135 Y CB -0.346 38.141 38.460 0.046 0.000 0.981 135 Y HN 0.322 nan 8.280 nan 0.000 0.507 136 G N -1.336 107.642 108.800 0.296 0.000 2.453 136 G HA2 -0.355 3.605 3.960 0.000 0.000 0.215 136 G HA3 -0.355 3.605 3.960 0.000 0.000 0.215 136 G C 1.515 176.540 174.900 0.209 0.000 1.201 136 G CA 1.031 46.259 45.100 0.213 0.000 0.784 136 G HN 0.463 nan 8.290 nan 0.000 0.545 137 Y N 1.036 121.424 120.300 0.146 0.000 2.069 137 Y HA -0.299 4.251 4.550 0.000 0.000 0.278 137 Y C 2.941 178.953 175.900 0.187 0.000 1.175 137 Y CA 1.848 60.035 58.100 0.145 0.000 1.134 137 Y CB -0.625 37.918 38.460 0.138 0.000 0.965 137 Y HN 0.261 nan 8.280 nan 0.000 0.498 138 C N -0.174 119.289 119.300 0.272 0.000 2.435 138 C HA -0.131 4.329 4.460 0.000 0.000 0.279 138 C C 2.432 177.561 174.990 0.231 0.000 1.321 138 C CA 1.278 60.480 59.018 0.306 0.000 1.752 138 C CB -1.207 26.736 27.740 0.339 0.000 1.959 138 C HN 0.666 nan 8.230 nan 0.000 0.500 139 D N 0.616 121.140 120.400 0.206 0.000 2.178 139 D HA -0.092 4.548 4.640 0.000 0.000 0.202 139 D C 2.060 178.411 176.300 0.086 0.000 0.974 139 D CA 1.042 55.157 54.000 0.191 0.000 0.841 139 D CB -0.001 40.904 40.800 0.174 0.000 0.953 139 D HN 0.269 nan 8.370 nan 0.000 0.478 140 K N -0.207 120.198 120.400 0.007 0.000 2.404 140 K HA 0.134 4.454 4.320 0.000 0.000 0.194 140 K C 0.497 177.005 176.600 -0.153 0.000 1.023 140 K CA 0.258 56.507 56.287 -0.063 0.000 1.094 140 K CB 0.289 32.748 32.500 -0.068 0.000 0.841 140 K HN 0.192 nan 8.250 nan 0.000 0.523 141 N N -0.742 117.849 118.700 -0.183 0.000 2.168 141 N HA 0.052 4.792 4.740 0.000 0.000 0.216 141 N C -0.377 174.873 175.510 -0.433 0.000 1.259 141 N CA -0.305 52.592 53.050 -0.256 0.000 0.902 141 N CB 0.439 38.749 38.487 -0.296 0.000 1.079 141 N HN -0.010 nan 8.380 nan 0.000 0.507 142 F N 2.219 121.791 119.950 -0.630 0.000 2.429 142 F HA 0.427 4.954 4.527 0.000 0.000 0.348 142 F C 0.098 175.589 175.800 -0.515 0.000 1.109 142 F CA -0.284 57.124 58.000 -0.988 0.000 1.232 142 F CB 0.537 38.913 39.000 -1.039 0.000 1.157 142 F HN -0.249 nan 8.300 nan 0.000 0.564 143 R N 4.133 123.716 120.500 -1.529 0.000 2.673 143 R HA 0.249 4.589 4.340 0.000 0.000 0.281 143 R C -0.989 174.469 176.300 -1.402 0.000 0.991 143 R CA -0.998 54.460 56.100 -1.070 0.000 0.896 143 R CB 2.085 32.031 30.300 -0.591 0.000 1.201 143 R HN 0.700 nan 8.270 nan 0.000 0.457 144 E N 1.147 120.872 120.200 -0.792 0.000 2.366 144 E HA 0.052 4.402 4.350 0.000 0.000 0.266 144 E C -0.439 176.014 176.600 -0.244 0.000 1.051 144 E CA -0.020 56.128 56.400 -0.421 0.000 0.884 144 E CB 0.470 30.108 29.700 -0.102 0.000 1.006 144 E HN 0.547 nan 8.360 nan 0.000 0.417 145 N N 1.257 119.901 118.700 -0.094 0.000 2.740 145 N HA -0.218 4.522 4.740 0.000 0.000 0.248 145 N C -0.588 174.916 175.510 -0.010 0.000 1.062 145 N CA 0.052 53.089 53.050 -0.021 0.000 0.704 145 N CB -0.997 37.470 38.487 -0.034 0.000 0.968 145 N HN 0.393 nan 8.380 nan 0.000 0.547 146 M N 0.051 119.639 119.600 -0.021 0.000 2.103 146 M HA 0.160 4.640 4.480 0.000 0.000 0.291 146 M C 1.233 177.608 176.300 0.124 0.000 1.216 146 M CA -0.016 55.263 55.300 -0.035 0.000 1.132 146 M CB 0.426 32.944 32.600 -0.136 0.000 1.396 146 M HN 0.286 nan 8.290 nan 0.000 0.479 147 S N -0.407 115.318 115.700 0.042 0.000 2.669 147 S HA 0.241 4.711 4.470 0.000 0.000 0.270 147 S C 0.713 175.247 174.600 -0.110 0.000 1.225 147 S CA -0.859 57.391 58.200 0.084 0.000 0.991 147 S CB 1.252 64.465 63.200 0.021 0.000 0.987 147 S HN 0.786 nan 8.310 nan 0.000 0.552 148 K N 0.907 121.219 120.400 -0.147 0.000 2.074 148 K HA -0.229 4.091 4.320 0.000 0.000 0.209 148 K C 1.694 178.102 176.600 -0.321 0.000 1.048 148 K CA 2.073 58.050 56.287 -0.517 0.000 0.926 148 K CB -0.397 31.990 32.500 -0.188 0.000 0.713 148 K HN 0.812 nan 8.250 nan 0.000 0.444 149 E N 0.586 120.695 120.200 -0.151 0.000 2.051 149 E HA -0.188 4.162 4.350 0.000 0.000 0.192 149 E C 1.990 178.543 176.600 -0.080 0.000 0.991 149 E CA 1.585 57.929 56.400 -0.093 0.000 0.799 149 E CB -0.080 29.591 29.700 -0.049 0.000 0.748 149 E HN 0.452 nan 8.360 nan 0.000 0.449 150 E N 0.553 120.702 120.200 -0.085 0.000 2.077 150 E HA -0.148 4.202 4.350 0.000 0.000 0.193 150 E C 2.177 178.757 176.600 -0.034 0.000 0.989 150 E CA 1.531 57.894 56.400 -0.061 0.000 0.800 150 E CB -0.175 29.473 29.700 -0.087 0.000 0.746 150 E HN 0.194 nan 8.360 nan 0.000 0.452 151 T N 1.096 115.578 114.554 -0.120 0.000 2.674 151 T HA -0.131 4.219 4.350 0.000 0.000 0.265 151 T C 2.160 176.864 174.700 0.007 0.000 1.039 151 T CA 1.124 63.185 62.100 -0.064 0.000 1.150 151 T CB -0.295 68.363 68.868 -0.350 0.000 0.864 151 T HN -0.030 nan 8.240 nan 0.000 0.427 152 V N 2.090 121.946 119.914 -0.097 0.000 2.380 152 V HA -0.209 3.911 4.120 0.000 0.000 0.251 152 V C 2.321 178.439 176.094 0.040 0.000 1.063 152 V CA 1.828 64.100 62.300 -0.047 0.000 1.055 152 V CB -0.612 31.165 31.823 -0.077 0.000 0.657 152 V HN 0.434 nan 8.190 nan 0.000 0.455 153 D N -0.618 119.833 120.400 0.086 0.000 2.084 153 D HA -0.158 4.482 4.640 0.000 0.000 0.196 153 D C 1.867 178.365 176.300 0.331 0.000 0.985 153 D CA 1.218 55.342 54.000 0.206 0.000 0.826 153 D CB -0.425 40.470 40.800 0.158 0.000 0.978 153 D HN 0.426 nan 8.370 nan 0.000 0.456 154 F N 1.563 121.566 119.950 0.088 0.000 2.120 154 F HA -0.197 4.330 4.527 0.000 0.000 0.300 154 F C 2.075 177.973 175.800 0.165 0.000 1.095 154 F CA 1.249 59.316 58.000 0.111 0.000 1.249 154 F CB -0.407 38.610 39.000 0.028 0.000 0.995 154 F HN -0.085 nan 8.300 nan 0.000 0.480 155 I N -0.042 120.505 120.570 -0.038 0.000 2.286 155 I HA -0.257 3.913 4.170 0.000 0.000 0.245 155 I C 2.500 178.557 176.117 -0.101 0.000 1.104 155 I CA 1.445 62.644 61.300 -0.168 0.000 1.397 155 I CB -0.545 37.428 38.000 -0.046 0.000 1.072 155 I HN 0.086 nan 8.210 nan 0.000 0.417 156 K N 0.300 120.687 120.400 -0.023 0.000 2.097 156 K HA -0.229 4.091 4.320 0.000 0.000 0.206 156 K C 2.074 178.588 176.600 -0.143 0.000 1.049 156 K CA 1.673 57.915 56.287 -0.074 0.000 0.933 156 K CB -0.039 32.420 32.500 -0.068 0.000 0.717 156 K HN 0.333 nan 8.250 nan 0.000 0.442 157 H N -0.711 118.312 119.070 -0.079 0.000 2.307 157 H HA 0.035 4.591 4.556 0.000 0.000 0.303 157 H C 2.259 177.425 175.328 -0.271 0.000 1.073 157 H CA 1.798 57.773 56.048 -0.121 0.000 1.338 157 H CB -0.131 29.650 29.762 0.031 0.000 1.389 157 H HN 0.103 nan 8.280 nan 0.000 0.503 158 S N 0.387 116.010 115.700 -0.128 0.000 2.359 158 S HA -0.156 4.314 4.470 0.000 0.000 0.222 158 S C 2.208 176.717 174.600 -0.152 0.000 1.038 158 S CA 1.328 59.405 58.200 -0.205 0.000 1.051 158 S CB -0.437 62.593 63.200 -0.284 0.000 0.944 158 S HN 0.259 nan 8.310 nan 0.000 0.433 159 L N 1.781 122.925 121.223 -0.131 0.000 2.191 159 L HA -0.097 4.243 4.340 0.000 0.000 0.212 159 L C 2.706 179.519 176.870 -0.094 0.000 1.103 159 L CA 1.276 56.065 54.840 -0.085 0.000 0.769 159 L CB -0.832 41.182 42.059 -0.075 0.000 0.908 159 L HN 0.458 nan 8.230 nan 0.000 0.438 160 S N -1.096 114.520 115.700 -0.141 0.000 2.383 160 S HA -0.176 4.294 4.470 0.000 0.000 0.227 160 S C 1.943 176.449 174.600 -0.157 0.000 1.026 160 S CA 0.537 58.641 58.200 -0.160 0.000 0.981 160 S CB -0.173 62.903 63.200 -0.207 0.000 0.818 160 S HN 0.373 nan 8.310 nan 0.000 0.472 161 Q N 1.297 121.014 119.800 -0.138 0.000 2.119 161 Q HA 0.154 4.494 4.340 0.000 0.000 0.201 161 Q C 2.607 178.659 176.000 0.087 0.000 0.972 161 Q CA 1.520 57.297 55.803 -0.044 0.000 0.847 161 Q CB -0.907 27.807 28.738 -0.040 0.000 0.903 161 Q HN 0.725 nan 8.270 nan 0.000 0.433 162 A N 1.028 123.900 122.820 0.088 0.000 1.858 162 A HA -0.149 4.171 4.320 0.000 0.000 0.216 162 A C 2.144 179.785 177.584 0.095 0.000 1.190 162 A CA 1.159 53.309 52.037 0.188 0.000 0.617 162 A CB -0.745 18.335 19.000 0.132 0.000 0.827 162 A HN 0.324 nan 8.150 nan 0.000 0.443 163 I N -0.426 120.136 120.570 -0.013 0.000 2.335 163 I HA -0.276 3.894 4.170 0.000 0.000 0.251 163 I C 2.523 178.544 176.117 -0.159 0.000 1.129 163 I CA 1.884 63.145 61.300 -0.065 0.000 1.402 163 I CB -0.240 37.707 38.000 -0.089 0.000 1.069 163 I HN 0.455 nan 8.210 nan 0.000 0.424 164 K N 0.589 120.822 120.400 -0.277 0.000 2.057 164 K HA -0.184 4.136 4.320 0.000 0.000 0.206 164 K C 1.853 178.009 176.600 -0.740 0.000 1.050 164 K CA 1.669 57.610 56.287 -0.577 0.000 0.935 164 K CB -0.147 31.856 32.500 -0.828 0.000 0.715 164 K HN 0.281 nan 8.250 nan 0.000 0.439 165 W N 0.638 121.779 121.300 -0.264 0.000 2.683 165 W HA 0.131 4.791 4.660 0.000 0.000 0.267 165 W C 0.170 176.384 176.519 -0.509 0.000 1.243 165 W CA -0.533 56.499 57.345 -0.523 0.000 1.380 165 W CB 0.128 29.007 29.460 -0.970 0.000 1.063 165 W HN 0.043 nan 8.180 nan 0.000 0.599 166 D N -0.312 120.069 120.400 -0.031 0.000 2.313 166 D HA 0.228 4.868 4.640 0.000 0.000 0.239 166 D C 1.465 177.816 176.300 0.085 0.000 1.142 166 D CA 0.190 54.309 54.000 0.197 0.000 0.847 166 D CB 1.482 42.549 40.800 0.445 0.000 1.082 166 D HN 0.056 nan 8.370 nan 0.000 0.480 167 G N 2.095 110.939 108.800 0.075 0.000 2.471 167 G HA2 -0.189 3.771 3.960 0.000 0.000 0.219 167 G HA3 -0.189 3.771 3.960 0.000 0.000 0.219 167 G C 1.321 176.243 174.900 0.036 0.000 1.125 167 G CA 0.211 45.331 45.100 0.033 0.000 0.775 167 G HN 0.507 nan 8.290 nan 0.000 0.548 168 S N 0.120 115.861 115.700 0.069 0.000 2.561 168 S HA 0.157 4.627 4.470 0.000 0.000 0.225 168 S C 0.958 175.580 174.600 0.038 0.000 0.977 168 S CA 0.058 58.290 58.200 0.053 0.000 0.926 168 S CB 0.121 63.363 63.200 0.071 0.000 0.769 168 S HN 0.256 nan 8.310 nan 0.000 0.533 169 S N 0.093 115.817 115.700 0.040 0.000 2.578 169 S HA 0.838 5.308 4.470 0.000 0.000 0.301 169 S C 0.314 174.905 174.600 -0.014 0.000 1.091 169 S CA -0.450 57.762 58.200 0.021 0.000 1.032 169 S CB 1.978 65.206 63.200 0.046 0.000 1.064 169 S HN 0.524 nan 8.310 nan 0.000 0.508 170 G N -0.380 108.404 108.800 -0.027 0.000 2.327 170 G HA2 0.563 4.523 3.960 0.000 0.000 0.291 170 G HA3 0.563 4.523 3.960 0.000 0.000 0.291 170 G C -0.086 174.787 174.900 -0.046 0.000 1.290 170 G CA 0.338 45.409 45.100 -0.048 0.000 0.857 170 G HN 1.607 nan 8.290 nan 0.000 0.520 171 G N -1.882 106.886 108.800 -0.053 0.000 2.520 171 G HA2 0.315 4.275 3.960 0.000 0.000 0.248 171 G HA3 0.315 4.275 3.960 0.000 0.000 0.248 171 G C 0.641 175.513 174.900 -0.046 0.000 1.161 171 G CA 1.400 46.471 45.100 -0.047 0.000 0.946 171 G HN 2.368 nan 8.290 nan 0.000 0.565 172 V N -0.952 118.940 119.914 -0.037 0.000 2.975 172 V HA 0.847 4.967 4.120 0.000 0.000 0.318 172 V C 0.719 176.792 176.094 -0.035 0.000 1.077 172 V CA -1.162 61.116 62.300 -0.037 0.000 1.000 172 V CB 1.698 33.504 31.823 -0.028 0.000 1.066 172 V HN 0.920 nan 8.190 nan 0.000 0.452 173 I N 2.235 122.780 120.570 -0.041 0.000 2.359 173 I HA 0.550 4.720 4.170 0.000 0.000 0.294 173 I C 0.288 176.388 176.117 -0.029 0.000 0.987 173 I CA -0.462 60.815 61.300 -0.038 0.000 1.225 173 I CB 1.391 39.358 38.000 -0.055 0.000 1.366 173 I HN 0.656 nan 8.210 nan 0.000 0.466 174 R N 6.722 127.212 120.500 -0.017 0.000 2.589 174 R HA 0.772 5.112 4.340 0.000 0.000 0.293 174 R C -0.985 175.304 176.300 -0.018 0.000 0.963 174 R CA -0.783 55.311 56.100 -0.010 0.000 0.905 174 R CB 2.477 32.785 30.300 0.013 0.000 1.144 174 R HN 0.542 nan 8.270 nan 0.000 0.459 175 M N 1.468 121.047 119.600 -0.035 0.000 2.550 175 M HA 0.479 4.959 4.480 0.000 0.000 0.292 175 M C -1.313 174.925 176.300 -0.104 0.000 1.221 175 M CA -1.074 54.193 55.300 -0.055 0.000 0.873 175 M CB 2.976 35.542 32.600 -0.056 0.000 1.727 175 M HN 0.220 nan 8.290 nan 0.000 0.459 176 V N 2.493 122.316 119.914 -0.152 0.000 2.524 176 V HA 0.408 4.528 4.120 0.000 0.000 0.297 176 V C -0.871 175.081 176.094 -0.237 0.000 1.035 176 V CA -0.780 61.337 62.300 -0.305 0.000 0.867 176 V CB 2.129 33.605 31.823 -0.579 0.000 1.004 176 V HN 0.621 nan 8.190 nan 0.000 0.426 177 V N 6.362 126.158 119.914 -0.197 0.000 2.383 177 V HA 0.463 4.583 4.120 0.000 0.000 0.275 177 V C -0.447 175.579 176.094 -0.113 0.000 1.036 177 V CA -0.546 61.700 62.300 -0.090 0.000 0.889 177 V CB 1.412 33.205 31.823 -0.050 0.000 0.985 177 V HN 0.534 nan 8.190 nan 0.000 0.459 178 L N 6.253 127.452 121.223 -0.039 0.000 2.295 178 L HA 0.705 5.045 4.340 0.000 0.000 0.281 178 L C 0.396 177.182 176.870 -0.141 0.000 1.018 178 L CA 0.449 55.260 54.840 -0.050 0.000 0.841 178 L CB 1.352 43.439 42.059 0.047 0.000 1.218 178 L HN 0.994 nan 8.230 nan 0.000 0.424 179 T N -1.100 113.218 114.554 -0.394 0.000 2.696 179 T HA 0.668 5.018 4.350 0.000 0.000 0.291 179 T C 0.971 175.000 174.700 -1.118 0.000 1.095 179 T CA -0.096 61.466 62.100 -0.896 0.000 1.026 179 T CB 1.252 69.895 68.868 -0.375 0.000 1.390 179 T HN 0.249 nan 8.240 nan 0.000 0.513 180 A N 0.170 122.366 122.820 -1.040 0.000 2.070 180 A HA 0.485 4.806 4.320 0.000 0.000 0.220 180 A C 1.590 179.081 177.584 -0.155 0.000 1.159 180 A CA 1.198 53.023 52.037 -0.353 0.000 0.656 180 A CB -1.457 17.522 19.000 -0.034 0.000 0.800 180 A HN 1.340 nan 8.150 nan 0.000 0.453 184 V N 0.943 120.842 119.914 -0.024 0.000 2.531 184 V HA 0.686 4.806 4.120 0.000 0.000 0.301 184 V C -0.627 175.419 176.094 -0.081 0.000 1.034 184 V CA -0.533 61.724 62.300 -0.071 0.000 0.865 184 V CB 1.560 33.379 31.823 -0.006 0.000 0.995 184 V HN 0.764 nan 8.190 nan 0.000 0.424 185 E N 4.157 124.281 120.200 -0.127 0.000 2.224 185 E HA 0.486 4.836 4.350 0.000 0.000 0.265 185 E C -0.937 175.583 176.600 -0.133 0.000 0.878 185 E CA -0.903 55.439 56.400 -0.097 0.000 0.759 185 E CB 1.505 31.163 29.700 -0.071 0.000 1.164 185 E HN 0.495 nan 8.360 nan 0.000 0.414 186 R N 4.303 124.748 120.500 -0.092 0.000 2.265 186 R HA 0.472 4.812 4.340 0.000 0.000 0.319 186 R C -0.341 175.925 176.300 -0.056 0.000 1.006 186 R CA -0.329 55.721 56.100 -0.084 0.000 0.880 186 R CB 0.753 31.033 30.300 -0.033 0.000 1.077 186 R HN 0.542 nan 8.270 nan 0.000 0.454 187 L N 0.000 121.188 121.223 -0.059 0.000 2.949 187 L HA 0.000 4.340 4.340 0.000 0.000 0.249 187 L CA 0.000 54.813 54.840 -0.045 0.000 0.813 187 L CB 0.000 42.027 42.059 -0.053 0.000 0.961 187 L HN 0.000 nan 8.230 nan 0.000 0.502