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 1k7s_1_N DATA FIRST_RESID 32 DATA SEQUENCE GIDPNRIVAL EWLPVELLLA LGIVPYGVAD TINYRLWVSE PPLPDSVIDV DATA SEQUENCE GLRTEPNLEL LTEMKPSFMV WSAGYGPSPE MLARIAPGRG FNFSDGKQPL DATA SEQUENCE AMARKSLTEM ADLLNLQSAA ETHLAQYEDF IRSMKPRFVK RGARPLLLTT DATA SEQUENCE LIDPRHMLVF GPNSLFQEIL DEYGIPNAWQ GETNFWGSTA VSIDRLAAYK DATA SEQUENCE DVDVLCFDHD NSKDMDALMA TPLWQAMPFV RAGRFQRVPA VWFYGATLSA DATA SEQUENCE MHFVRVLDNA IG 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 32 G HA2 0.000 nan 3.960 nan 0.000 0.244 32 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 32 G C 0.000 174.798 174.900 -0.169 0.000 0.946 32 G CA 0.000 44.720 45.100 -0.634 0.000 0.502 33 I N 1.284 121.785 120.570 -0.116 0.000 4.800 33 I HA -0.318 3.852 4.170 -0.000 0.000 0.053 33 I C 0.917 177.007 176.117 -0.045 0.000 0.636 33 I CA 2.440 63.708 61.300 -0.053 0.000 0.444 33 I CB -0.062 37.933 38.000 -0.007 0.000 0.451 33 I HN 0.320 nan 8.210 nan 0.000 0.162 34 D N 1.720 122.106 120.400 -0.024 0.000 2.352 34 D HA 0.156 4.796 4.640 -0.000 0.000 0.245 34 D C -1.553 174.726 176.300 -0.036 0.000 1.224 34 D CA -1.992 51.985 54.000 -0.037 0.000 0.879 34 D CB 0.881 41.650 40.800 -0.053 0.000 1.057 34 D HN 0.236 nan 8.370 nan 0.000 0.491 35 P HA -0.118 nan 4.420 nan 0.000 0.225 35 P C 0.046 177.336 177.300 -0.016 0.000 1.148 35 P CA 0.861 63.945 63.100 -0.026 0.000 0.779 35 P CB 0.288 31.969 31.700 -0.031 0.000 0.780 36 N N -0.606 118.067 118.700 -0.045 0.000 2.280 36 N HA 0.111 4.851 4.740 -0.000 0.000 0.192 36 N C 0.910 176.336 175.510 -0.140 0.000 1.109 36 N CA -0.107 52.911 53.050 -0.054 0.000 0.855 36 N CB 0.135 38.584 38.487 -0.062 0.000 0.974 36 N HN 0.014 nan 8.380 nan 0.000 0.482 37 R N 0.808 121.209 120.500 -0.166 0.000 2.776 37 R HA 0.333 4.673 4.340 -0.000 0.000 0.391 37 R C -0.852 175.486 176.300 0.064 0.000 1.116 37 R CA -0.178 55.692 56.100 -0.382 0.000 1.056 37 R CB 0.419 30.433 30.300 -0.477 0.000 1.369 37 R HN 0.123 nan 8.270 nan 0.000 0.590 38 I N 1.055 121.748 120.570 0.205 0.000 2.359 38 I HA 0.275 4.445 4.170 -0.000 0.000 0.294 38 I C -0.007 176.294 176.117 0.307 0.000 0.987 38 I CA -1.007 60.457 61.300 0.274 0.000 1.225 38 I CB 2.045 40.171 38.000 0.209 0.000 1.366 38 I HN -0.238 nan 8.210 nan 0.000 0.466 39 V N 5.620 125.703 119.914 0.282 0.000 2.370 39 V HA 0.561 4.681 4.120 -0.000 0.000 0.283 39 V C 0.326 176.533 176.094 0.188 0.000 1.023 39 V CA -0.601 61.814 62.300 0.192 0.000 0.857 39 V CB 1.448 33.356 31.823 0.143 0.000 0.985 39 V HN 0.832 nan 8.190 nan 0.000 0.443 40 A N 5.362 128.274 122.820 0.152 0.000 2.260 40 A HA 0.716 5.036 4.320 -0.000 0.000 0.314 40 A C 0.332 178.017 177.584 0.170 0.000 1.257 40 A CA -0.411 51.730 52.037 0.173 0.000 0.871 40 A CB 0.440 19.524 19.000 0.140 0.000 1.166 40 A HN 0.903 nan 8.150 nan 0.000 0.522 41 L N 1.059 122.411 121.223 0.214 0.000 2.628 41 L HA 0.310 4.650 4.340 -0.000 0.000 0.229 41 L C 0.513 177.461 176.870 0.129 0.000 1.137 41 L CA 0.357 55.296 54.840 0.164 0.000 0.909 41 L CB -0.040 42.123 42.059 0.172 0.000 1.137 41 L HN 0.645 nan 8.230 nan 0.000 0.470 42 E N -1.099 119.182 120.200 0.135 0.000 2.390 42 E HA 0.100 4.449 4.350 -0.000 0.000 0.280 42 E C -0.810 175.868 176.600 0.129 0.000 0.992 42 E CA -0.509 55.887 56.400 -0.006 0.000 0.790 42 E CB 1.323 31.089 29.700 0.110 0.000 1.248 42 E HN -0.044 nan 8.360 nan 0.000 0.447 43 W N 2.346 123.686 121.300 0.067 0.000 2.825 43 W HA 0.050 4.709 4.660 -0.001 0.000 0.243 43 W C 1.680 178.307 176.519 0.180 0.000 1.293 43 W CA -0.042 57.345 57.345 0.070 0.000 1.403 43 W CB -0.595 28.720 29.460 -0.241 0.000 1.134 43 W HN 0.443 nan 8.180 nan 0.000 0.666 44 L N 2.169 123.631 121.223 0.399 0.000 2.007 44 L HA -0.081 4.259 4.340 -0.000 0.000 0.205 44 L C -0.084 176.899 176.870 0.189 0.000 1.073 44 L CA 1.569 56.622 54.840 0.355 0.000 0.744 44 L CB -1.488 40.789 42.059 0.362 0.000 0.898 44 L HN -0.239 nan 8.230 nan 0.000 0.435 45 P HA -0.100 nan 4.420 nan 0.000 0.226 45 P C 1.852 179.149 177.300 -0.003 0.000 1.153 45 P CA 0.987 64.052 63.100 -0.059 0.000 0.777 45 P CB 0.124 31.818 31.700 -0.009 0.000 0.794 46 V N 1.135 121.117 119.914 0.115 0.000 2.307 46 V HA -0.210 3.910 4.120 -0.000 0.000 0.245 46 V C 2.815 178.947 176.094 0.063 0.000 1.045 46 V CA 2.117 64.477 62.300 0.100 0.000 1.024 46 V CB -1.189 30.738 31.823 0.172 0.000 0.651 46 V HN 0.179 nan 8.190 nan 0.000 0.449 47 E N -0.027 120.242 120.200 0.114 0.000 2.118 47 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 47 E C 2.192 178.774 176.600 -0.030 0.000 0.992 47 E CA 1.448 57.896 56.400 0.080 0.000 0.804 47 E CB -0.145 29.641 29.700 0.143 0.000 0.741 47 E HN 0.584 nan 8.360 nan 0.000 0.458 48 L N 0.405 121.578 121.223 -0.084 0.000 2.046 48 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 48 L C 2.607 179.378 176.870 -0.165 0.000 1.077 48 L CA 0.882 55.613 54.840 -0.182 0.000 0.747 48 L CB -0.448 41.424 42.059 -0.312 0.000 0.896 48 L HN 0.254 nan 8.230 nan 0.000 0.432 49 L N -0.928 120.225 121.223 -0.118 0.000 1.994 49 L HA -0.252 4.088 4.340 -0.000 0.000 0.208 49 L C 2.588 179.416 176.870 -0.070 0.000 1.071 49 L CA 0.876 55.669 54.840 -0.078 0.000 0.745 49 L CB -0.540 41.499 42.059 -0.033 0.000 0.892 49 L HN 0.202 nan 8.230 nan 0.000 0.431 50 L N 0.197 121.387 121.223 -0.055 0.000 2.013 50 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 50 L C 2.786 179.616 176.870 -0.067 0.000 1.073 50 L CA 2.180 56.994 54.840 -0.043 0.000 0.753 50 L CB -1.372 40.678 42.059 -0.014 0.000 0.890 50 L HN 0.223 nan 8.230 nan 0.000 0.432 51 A N -1.332 121.407 122.820 -0.136 0.000 2.019 51 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 51 A C 2.173 179.637 177.584 -0.200 0.000 1.164 51 A CA 1.357 53.236 52.037 -0.263 0.000 0.644 51 A CB -0.624 17.986 19.000 -0.651 0.000 0.805 51 A HN 0.432 nan 8.150 nan 0.000 0.449 52 L N -1.647 119.488 121.223 -0.146 0.000 2.592 52 L HA 0.217 4.557 4.340 -0.000 0.000 0.227 52 L C 1.681 178.526 176.870 -0.042 0.000 1.127 52 L CA 0.526 55.316 54.840 -0.084 0.000 0.884 52 L CB -0.040 41.969 42.059 -0.083 0.000 1.065 52 L HN 0.578 nan 8.230 nan 0.000 0.457 53 G N 0.520 109.298 108.800 -0.037 0.000 2.175 53 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.244 53 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.244 53 G C 0.093 174.982 174.900 -0.018 0.000 0.982 53 G CA -0.320 44.769 45.100 -0.019 0.000 0.641 53 G HN 0.173 nan 8.290 nan 0.000 0.527 54 I N 1.196 121.752 120.570 -0.024 0.000 2.575 54 I HA 0.414 4.584 4.170 -0.000 0.000 0.285 54 I C 0.814 176.927 176.117 -0.006 0.000 1.085 54 I CA -0.429 60.864 61.300 -0.013 0.000 1.403 54 I CB 1.692 39.686 38.000 -0.010 0.000 1.409 54 I HN -0.036 nan 8.210 nan 0.000 0.557 55 V N 7.920 127.837 119.914 0.005 0.000 2.333 55 V HA 0.289 4.409 4.120 -0.000 0.000 0.274 55 V C -2.181 173.935 176.094 0.037 0.000 1.028 55 V CA -1.757 60.548 62.300 0.009 0.000 0.851 55 V CB 0.663 32.493 31.823 0.012 0.000 1.000 55 V HN 0.613 nan 8.190 nan 0.000 0.456 56 P HA -0.004 nan 4.420 nan 0.000 0.261 56 P C 0.312 177.682 177.300 0.117 0.000 1.203 56 P CA 0.061 63.203 63.100 0.069 0.000 0.767 56 P CB 0.243 31.956 31.700 0.022 0.000 0.785 57 Y N 5.094 125.404 120.300 0.018 0.000 2.151 57 Y HA -0.072 4.478 4.550 0.000 0.000 0.284 57 Y C 0.956 176.866 175.900 0.017 0.000 1.166 57 Y CA 1.989 60.100 58.100 0.020 0.000 1.163 57 Y CB -0.464 38.017 38.460 0.037 0.000 0.974 57 Y HN 0.367 nan 8.280 nan 0.000 0.511 58 G N -1.032 107.752 108.800 -0.026 0.000 2.660 58 G HA2 0.583 4.543 3.960 -0.000 0.000 0.294 58 G HA3 0.583 4.543 3.960 -0.000 0.000 0.294 58 G C -2.151 172.735 174.900 -0.024 0.000 1.369 58 G CA -0.380 44.640 45.100 -0.134 0.000 0.912 58 G HN 0.037 nan 8.290 nan 0.000 0.479 59 V N 0.056 119.953 119.914 -0.029 0.000 2.817 59 V HA 0.657 4.777 4.120 -0.000 0.000 0.303 59 V C 0.124 176.252 176.094 0.055 0.000 1.151 59 V CA -0.795 61.519 62.300 0.022 0.000 0.929 59 V CB 1.693 33.495 31.823 -0.035 0.000 1.030 59 V HN 1.343 nan 8.190 nan 0.000 0.427 60 A N 2.981 125.867 122.820 0.109 0.000 2.354 60 A HA 0.606 4.926 4.320 -0.000 0.000 0.281 60 A C 0.435 178.160 177.584 0.235 0.000 1.174 60 A CA 0.356 52.458 52.037 0.109 0.000 0.828 60 A CB -0.066 18.969 19.000 0.057 0.000 1.099 60 A HN 1.220 nan 8.150 nan 0.000 0.516 61 D N 2.148 122.668 120.400 0.199 0.000 2.872 61 D HA -0.144 4.496 4.640 -0.000 0.000 0.248 61 D C 1.177 177.691 176.300 0.357 0.000 1.104 61 D CA 1.398 55.577 54.000 0.298 0.000 0.784 61 D CB -1.150 39.874 40.800 0.373 0.000 1.036 61 D HN 0.887 nan 8.370 nan 0.000 0.426 62 T N -2.442 112.208 114.554 0.159 0.000 2.995 62 T HA -0.076 4.274 4.350 -0.000 0.000 0.269 62 T C 2.270 177.007 174.700 0.062 0.000 1.091 62 T CA 0.600 62.728 62.100 0.046 0.000 1.128 62 T CB 0.151 68.997 68.868 -0.037 0.000 0.891 62 T HN 0.316 nan 8.240 nan 0.000 0.492 63 I N 3.016 123.642 120.570 0.093 0.000 2.113 63 I HA -0.119 4.051 4.170 -0.000 0.000 0.238 63 I C 2.378 178.547 176.117 0.087 0.000 1.070 63 I CA 1.247 62.595 61.300 0.080 0.000 1.332 63 I CB -1.293 36.761 38.000 0.090 0.000 1.044 63 I HN 0.321 nan 8.210 nan 0.000 0.402 64 N N 0.034 118.835 118.700 0.167 0.000 2.381 64 N HA -0.217 4.523 4.740 -0.000 0.000 0.182 64 N C 1.917 177.343 175.510 -0.140 0.000 1.025 64 N CA 0.749 53.925 53.050 0.210 0.000 0.888 64 N CB -0.448 38.332 38.487 0.489 0.000 0.965 64 N HN 0.434 nan 8.380 nan 0.000 0.438 65 Y N 2.387 122.346 120.300 -0.569 0.000 2.256 65 Y HA -0.170 4.380 4.550 -0.000 0.000 0.288 65 Y C 2.298 177.834 175.900 -0.608 0.000 1.155 65 Y CA 1.514 58.901 58.100 -1.189 0.000 1.203 65 Y CB 0.032 37.910 38.460 -0.970 0.000 0.980 65 Y HN -0.051 nan 8.280 nan 0.000 0.530 66 R N -0.109 120.306 120.500 -0.141 0.000 2.081 66 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 66 R C 2.118 178.314 176.300 -0.173 0.000 1.131 66 R CA 1.872 57.915 56.100 -0.095 0.000 0.960 66 R CB -0.424 29.864 30.300 -0.019 0.000 0.856 66 R HN 0.415 nan 8.270 nan 0.000 0.436 67 L N -1.944 119.180 121.223 -0.166 0.000 2.131 67 L HA -0.053 4.287 4.340 -0.000 0.000 0.206 67 L C 1.777 178.458 176.870 -0.315 0.000 1.087 67 L CA 0.984 55.695 54.840 -0.216 0.000 0.767 67 L CB -0.313 41.619 42.059 -0.212 0.000 0.917 67 L HN 0.224 nan 8.230 nan 0.000 0.441 68 W N -1.246 119.847 121.300 -0.345 0.000 2.630 68 W HA 0.120 4.780 4.660 -0.001 0.000 0.275 68 W C 2.228 178.447 176.519 -0.500 0.000 1.192 68 W CA 0.071 57.201 57.345 -0.358 0.000 1.410 68 W CB -0.291 28.927 29.460 -0.403 0.000 1.075 68 W HN -0.281 nan 8.180 nan 0.000 0.581 69 V N -0.521 118.979 119.914 -0.691 0.000 2.341 69 V HA -0.134 3.986 4.120 -0.000 0.000 0.240 69 V C 1.998 177.823 176.094 -0.449 0.000 1.035 69 V CA 1.704 63.555 62.300 -0.749 0.000 1.033 69 V CB -0.641 30.183 31.823 -1.665 0.000 0.678 69 V HN 0.286 nan 8.190 nan 0.000 0.464 70 S N -0.863 114.497 115.700 -0.567 0.000 1.885 70 S HA -0.332 4.138 4.470 -0.000 0.000 0.220 70 S C 0.916 175.441 174.600 -0.126 0.000 0.988 70 S CA 1.973 60.038 58.200 -0.225 0.000 1.627 70 S CB -1.156 62.001 63.200 -0.071 0.000 2.182 70 S HN 0.653 nan 8.310 nan 0.000 0.556 71 E N 2.209 122.318 120.200 -0.152 0.000 3.368 71 E HA 0.344 4.694 4.350 -0.000 0.000 0.320 71 E C -2.202 174.380 176.600 -0.030 0.000 1.507 71 E CA -0.150 56.133 56.400 -0.194 0.000 1.600 71 E CB -0.458 28.972 29.700 -0.450 0.000 1.117 71 E HN 0.272 nan 8.360 nan 0.000 0.726 72 P HA -0.184 nan 4.420 nan 0.000 0.016 72 P C -2.451 174.915 177.300 0.109 0.000 0.541 72 P CA 0.301 63.434 63.100 0.054 0.000 1.033 72 P CB -1.056 30.703 31.700 0.098 0.000 1.901 73 P HA -0.071 nan 4.420 nan 0.000 0.267 73 P C 0.023 177.305 177.300 -0.029 0.000 1.201 73 P CA 0.594 63.729 63.100 0.058 0.000 0.775 73 P CB 0.848 32.555 31.700 0.011 0.000 0.854 74 L N 3.747 124.907 121.223 -0.105 0.000 2.275 74 L HA 0.330 4.670 4.340 -0.000 0.000 0.288 74 L C -1.466 175.345 176.870 -0.097 0.000 1.046 74 L CA -2.206 52.529 54.840 -0.175 0.000 0.805 74 L CB 0.770 42.636 42.059 -0.322 0.000 1.193 74 L HN 0.296 nan 8.230 nan 0.000 0.426 75 P HA -0.023 nan 4.420 nan 0.000 0.266 75 P C -0.179 177.093 177.300 -0.046 0.000 1.195 75 P CA -0.201 62.872 63.100 -0.045 0.000 0.768 75 P CB 0.974 32.655 31.700 -0.032 0.000 0.838 76 D N 1.151 121.532 120.400 -0.032 0.000 2.265 76 D HA -0.138 4.502 4.640 -0.000 0.000 0.208 76 D C 1.905 178.191 176.300 -0.023 0.000 0.977 76 D CA 1.628 55.611 54.000 -0.028 0.000 0.871 76 D CB -0.127 40.662 40.800 -0.019 0.000 0.925 76 D HN 0.507 nan 8.370 nan 0.000 0.485 77 S N 0.220 115.911 115.700 -0.016 0.000 2.370 77 S HA -0.122 4.348 4.470 -0.000 0.000 0.226 77 S C 1.290 175.885 174.600 -0.010 0.000 1.033 77 S CA 0.206 58.404 58.200 -0.003 0.000 1.011 77 S CB -0.654 62.554 63.200 0.012 0.000 0.852 77 S HN 0.011 nan 8.310 nan 0.000 0.457 78 V N 2.900 122.800 119.914 -0.025 0.000 2.780 78 V HA -0.044 4.076 4.120 -0.000 0.000 0.301 78 V C 0.458 176.516 176.094 -0.060 0.000 1.168 78 V CA 0.670 62.944 62.300 -0.043 0.000 1.305 78 V CB -0.703 31.074 31.823 -0.076 0.000 0.858 78 V HN 0.465 nan 8.190 nan 0.000 0.502 79 I N 4.424 124.938 120.570 -0.093 0.000 2.325 79 I HA 0.188 4.358 4.170 -0.000 0.000 0.291 79 I C 0.543 176.603 176.117 -0.096 0.000 1.019 79 I CA -0.229 61.004 61.300 -0.112 0.000 1.302 79 I CB 0.943 38.825 38.000 -0.197 0.000 1.401 79 I HN 0.613 nan 8.210 nan 0.000 0.485 80 D N 6.517 126.881 120.400 -0.060 0.000 2.358 80 D HA 0.031 4.671 4.640 -0.000 0.000 0.258 80 D C 0.812 177.090 176.300 -0.036 0.000 1.223 80 D CA -0.018 53.963 54.000 -0.031 0.000 0.886 80 D CB 1.524 42.318 40.800 -0.009 0.000 1.120 80 D HN 0.391 nan 8.370 nan 0.000 0.482 81 V N 1.801 121.698 119.914 -0.027 0.000 3.596 81 V HA 0.492 4.612 4.120 -0.000 0.000 0.289 81 V C 1.020 177.106 176.094 -0.014 0.000 1.336 81 V CA 0.508 62.788 62.300 -0.034 0.000 1.137 81 V CB -0.555 31.244 31.823 -0.039 0.000 0.966 81 V HN 0.781 nan 8.190 nan 0.000 0.428 82 G N 0.342 109.145 108.800 0.006 0.000 2.447 82 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.220 82 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.220 82 G C -0.735 174.180 174.900 0.026 0.000 1.261 82 G CA -0.467 44.639 45.100 0.010 0.000 1.000 82 G HN 0.406 nan 8.290 nan 0.000 0.515 83 L N 0.544 121.771 121.223 0.007 0.000 2.417 83 L HA 0.382 4.722 4.340 -0.000 0.000 0.268 83 L C 2.076 178.927 176.870 -0.033 0.000 1.158 83 L CA -0.493 54.346 54.840 -0.002 0.000 0.819 83 L CB 0.968 43.016 42.059 -0.019 0.000 1.112 83 L HN 0.723 nan 8.230 nan 0.000 0.458 84 R N 0.008 120.474 120.500 -0.056 0.000 2.148 84 R HA -0.119 4.221 4.340 -0.000 0.000 0.227 84 R C 2.051 178.299 176.300 -0.086 0.000 1.103 84 R CA 1.636 57.709 56.100 -0.044 0.000 0.983 84 R CB -0.529 29.741 30.300 -0.051 0.000 0.874 84 R HN 0.859 nan 8.270 nan 0.000 0.451 85 T N -2.644 111.825 114.554 -0.142 0.000 2.937 85 T HA 0.022 4.372 4.350 -0.000 0.000 0.260 85 T C 1.149 175.743 174.700 -0.178 0.000 1.051 85 T CA 1.256 63.212 62.100 -0.241 0.000 1.141 85 T CB 0.032 68.760 68.868 -0.232 0.000 0.879 85 T HN 0.336 nan 8.240 nan 0.000 0.459 86 E N 2.203 122.332 120.200 -0.118 0.000 3.898 86 E HA 0.478 4.828 4.350 -0.000 0.000 0.219 86 E C -2.830 173.726 176.600 -0.073 0.000 1.207 86 E CA -2.167 54.174 56.400 -0.097 0.000 1.240 86 E CB -0.049 29.603 29.700 -0.080 0.000 1.239 86 E HN 0.553 nan 8.360 nan 0.000 0.422 87 P HA 0.026 nan 4.420 nan 0.000 0.268 87 P C -0.270 176.999 177.300 -0.052 0.000 1.208 87 P CA -0.422 62.645 63.100 -0.054 0.000 0.777 87 P CB 0.736 32.402 31.700 -0.057 0.000 0.875 88 N N 2.362 121.039 118.700 -0.039 0.000 2.434 88 N HA 0.007 4.747 4.740 -0.000 0.000 0.273 88 N C 1.255 176.742 175.510 -0.040 0.000 1.210 88 N CA 0.106 53.134 53.050 -0.037 0.000 0.992 88 N CB -0.443 38.026 38.487 -0.030 0.000 1.355 88 N HN 0.348 nan 8.380 nan 0.000 0.495 89 L N 1.350 122.546 121.223 -0.045 0.000 2.191 89 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 89 L C 2.128 178.979 176.870 -0.032 0.000 1.103 89 L CA 0.858 55.671 54.840 -0.045 0.000 0.769 89 L CB -0.230 41.797 42.059 -0.054 0.000 0.908 89 L HN 0.438 nan 8.230 nan 0.000 0.438 90 E N 1.278 121.461 120.200 -0.028 0.000 2.017 90 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 90 E C 2.190 178.780 176.600 -0.016 0.000 0.997 90 E CA 1.384 57.772 56.400 -0.020 0.000 0.804 90 E CB -0.413 29.276 29.700 -0.018 0.000 0.757 90 E HN 0.329 nan 8.360 nan 0.000 0.448 91 L N 0.299 121.509 121.223 -0.022 0.000 1.971 91 L HA -0.226 4.114 4.340 -0.000 0.000 0.215 91 L C 2.525 179.382 176.870 -0.022 0.000 1.072 91 L CA 1.826 56.651 54.840 -0.025 0.000 0.758 91 L CB -0.498 41.538 42.059 -0.038 0.000 0.889 91 L HN 0.319 nan 8.230 nan 0.000 0.433 92 L N -0.667 120.541 121.223 -0.025 0.000 2.051 92 L HA -0.308 4.031 4.340 -0.000 0.000 0.214 92 L C 2.489 179.369 176.870 0.016 0.000 1.076 92 L CA 2.114 56.948 54.840 -0.010 0.000 0.758 92 L CB -1.103 40.948 42.059 -0.014 0.000 0.890 92 L HN 0.370 nan 8.230 nan 0.000 0.433 93 T N -0.834 113.724 114.554 0.007 0.000 2.746 93 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 93 T C 1.721 176.438 174.700 0.029 0.000 1.039 93 T CA 1.394 63.503 62.100 0.015 0.000 1.142 93 T CB -0.144 68.726 68.868 0.002 0.000 0.866 93 T HN 0.460 nan 8.240 nan 0.000 0.444 94 E N 0.960 121.174 120.200 0.023 0.000 2.072 94 E HA -0.035 4.315 4.350 -0.000 0.000 0.191 94 E C 2.262 178.900 176.600 0.064 0.000 0.985 94 E CA 0.922 57.342 56.400 0.032 0.000 0.801 94 E CB -0.272 29.440 29.700 0.019 0.000 0.750 94 E HN 0.464 nan 8.360 nan 0.000 0.452 95 M N 0.515 120.158 119.600 0.071 0.000 2.106 95 M HA -0.155 4.325 4.480 -0.000 0.000 0.259 95 M C 0.245 176.689 176.300 0.241 0.000 1.068 95 M CA 1.221 56.617 55.300 0.159 0.000 1.100 95 M CB -0.331 32.305 32.600 0.059 0.000 1.351 95 M HN -0.089 nan 8.290 nan 0.000 0.404 96 K N -0.762 119.733 120.400 0.159 0.000 3.585 96 K HA -0.127 4.192 4.320 -0.000 0.000 0.275 96 K C -2.502 174.202 176.600 0.174 0.000 1.026 96 K CA -0.370 55.996 56.287 0.131 0.000 0.800 96 K CB -1.857 30.697 32.500 0.090 0.000 1.401 96 K HN 0.249 nan 8.250 nan 0.000 0.453 97 P HA -0.066 nan 4.420 nan 0.000 0.268 97 P C 0.860 178.258 177.300 0.162 0.000 1.208 97 P CA 0.077 63.338 63.100 0.268 0.000 0.777 97 P CB 0.925 32.783 31.700 0.265 0.000 0.875 98 S N 1.455 117.242 115.700 0.144 0.000 2.446 98 S HA 0.121 4.591 4.470 -0.000 0.000 0.225 98 S C 0.168 174.947 174.600 0.297 0.000 1.016 98 S CA 0.455 58.744 58.200 0.148 0.000 0.943 98 S CB -0.404 62.845 63.200 0.082 0.000 0.786 98 S HN 0.443 nan 8.310 nan 0.000 0.508 99 F N 0.018 120.027 119.950 0.098 0.000 2.703 99 F HA 0.610 5.137 4.527 -0.000 0.000 0.308 99 F C -1.781 174.120 175.800 0.168 0.000 1.126 99 F CA -1.022 57.048 58.000 0.118 0.000 0.959 99 F CB 1.660 40.710 39.000 0.083 0.000 1.297 99 F HN -0.034 nan 8.300 nan 0.000 0.441 100 M N 5.487 125.028 119.600 -0.099 0.000 2.395 100 M HA 0.665 5.145 4.480 -0.000 0.000 0.307 100 M C -1.329 175.050 176.300 0.131 0.000 1.091 100 M CA -1.166 54.219 55.300 0.142 0.000 0.919 100 M CB 2.116 34.852 32.600 0.225 0.000 1.662 100 M HN 0.365 nan 8.290 nan 0.000 0.440 101 V N 0.058 120.139 119.914 0.279 0.000 2.715 101 V HA 0.920 5.040 4.120 -0.000 0.000 0.310 101 V C -1.323 175.008 176.094 0.394 0.000 1.054 101 V CA -0.442 61.994 62.300 0.227 0.000 0.928 101 V CB 1.284 33.285 31.823 0.298 0.000 1.007 101 V HN 1.082 nan 8.190 nan 0.000 0.437 102 W N 1.064 122.522 121.300 0.263 0.000 3.003 102 W HA 0.841 5.501 4.660 0.000 0.000 0.362 102 W C -1.008 175.688 176.519 0.296 0.000 1.213 102 W CA -0.984 56.490 57.345 0.216 0.000 1.157 102 W CB 0.902 30.442 29.460 0.132 0.000 1.493 102 W HN 0.457 nan 8.180 nan 0.000 0.589 103 S N 1.527 117.570 115.700 0.571 0.000 2.429 103 S HA 0.637 5.107 4.470 -0.000 0.000 0.302 103 S C 0.145 175.079 174.600 0.557 0.000 1.115 103 S CA -0.480 58.016 58.200 0.493 0.000 1.095 103 S CB 0.865 64.335 63.200 0.449 0.000 0.987 103 S HN 0.767 nan 8.310 nan 0.000 0.474 104 A N 2.325 125.388 122.820 0.406 0.000 2.531 104 A HA 0.487 4.807 4.320 -0.000 0.000 0.236 104 A C 1.556 179.311 177.584 0.285 0.000 1.062 104 A CA 0.400 52.632 52.037 0.325 0.000 0.760 104 A CB -0.822 18.273 19.000 0.158 0.000 0.995 104 A HN 1.836 nan 8.150 nan 0.000 0.501 105 G N -0.320 108.603 108.800 0.206 0.000 2.189 105 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.267 105 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.267 105 G C 0.004 175.051 174.900 0.245 0.000 0.975 105 G CA 1.150 46.335 45.100 0.142 0.000 0.644 105 G HN 1.763 nan 8.290 nan 0.000 0.537 106 Y N 0.260 120.663 120.300 0.170 0.000 2.499 106 Y HA 0.541 5.091 4.550 -0.000 0.000 0.347 106 Y C 0.896 176.800 175.900 0.006 0.000 0.987 106 Y CA 0.756 58.906 58.100 0.083 0.000 1.044 106 Y CB 1.687 40.208 38.460 0.102 0.000 1.245 106 Y HN 1.460 nan 8.280 nan 0.000 0.461 107 G N 3.849 112.161 108.800 -0.814 0.000 2.593 107 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.237 107 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.237 107 G C -2.698 172.000 174.900 -0.337 0.000 1.312 107 G CA -0.690 44.096 45.100 -0.523 0.000 0.896 107 G HN 0.668 nan 8.290 nan 0.000 0.574 108 P HA 0.462 nan 4.420 nan 0.000 0.272 108 P C 0.136 177.247 177.300 -0.314 0.000 1.230 108 P CA 0.257 63.188 63.100 -0.282 0.000 0.788 108 P CB 0.970 32.503 31.700 -0.278 0.000 0.949 109 S N 2.477 118.026 115.700 -0.251 0.000 2.537 109 S HA 0.071 4.541 4.470 -0.000 0.000 0.286 109 S C -1.089 173.330 174.600 -0.301 0.000 1.299 109 S CA -1.042 57.026 58.200 -0.220 0.000 1.067 109 S CB -0.215 62.893 63.200 -0.153 0.000 0.864 109 S HN 0.307 nan 8.310 nan 0.000 0.494 110 P HA -0.081 nan 4.420 nan 0.000 0.216 110 P C 1.375 178.579 177.300 -0.161 0.000 1.150 110 P CA 1.863 64.813 63.100 -0.250 0.000 0.837 110 P CB -0.158 31.577 31.700 0.058 0.000 0.786 111 E N 0.961 121.099 120.200 -0.105 0.000 2.017 111 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 111 E C 2.075 178.611 176.600 -0.106 0.000 0.997 111 E CA 1.862 58.217 56.400 -0.074 0.000 0.804 111 E CB -1.404 28.261 29.700 -0.058 0.000 0.757 111 E HN 0.250 nan 8.360 nan 0.000 0.448 112 M N -0.232 119.286 119.600 -0.136 0.000 2.110 112 M HA -0.189 4.291 4.480 -0.000 0.000 0.257 112 M C 2.611 178.811 176.300 -0.166 0.000 1.071 112 M CA 2.234 57.450 55.300 -0.140 0.000 1.096 112 M CB -0.354 32.151 32.600 -0.158 0.000 1.300 112 M HN 0.409 nan 8.290 nan 0.000 0.411 113 L N 0.276 121.340 121.223 -0.266 0.000 1.990 113 L HA -0.223 4.117 4.340 -0.000 0.000 0.213 113 L C 2.663 179.421 176.870 -0.187 0.000 1.072 113 L CA 1.485 56.138 54.840 -0.313 0.000 0.755 113 L CB -1.121 40.538 42.059 -0.667 0.000 0.889 113 L HN 0.491 nan 8.230 nan 0.000 0.432 114 A N 0.197 122.935 122.820 -0.138 0.000 2.194 114 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 114 A C 2.534 180.101 177.584 -0.027 0.000 1.162 114 A CA 1.951 53.971 52.037 -0.028 0.000 0.674 114 A CB -0.863 18.147 19.000 0.017 0.000 0.789 114 A HN 0.480 nan 8.150 nan 0.000 0.470 115 R N -0.231 120.238 120.500 -0.052 0.000 2.275 115 R HA 0.357 4.697 4.340 -0.000 0.000 0.199 115 R C 1.665 177.949 176.300 -0.028 0.000 0.989 115 R CA 1.178 57.256 56.100 -0.036 0.000 1.016 115 R CB -0.973 29.300 30.300 -0.046 0.000 0.918 115 R HN 0.681 nan 8.270 nan 0.000 0.473 116 I N -1.163 119.386 120.570 -0.035 0.000 2.628 116 I HA 0.405 4.575 4.170 -0.000 0.000 0.255 116 I C 1.020 177.143 176.117 0.009 0.000 1.119 116 I CA 0.930 62.220 61.300 -0.017 0.000 1.448 116 I CB 0.379 38.361 38.000 -0.031 0.000 1.133 116 I HN 0.488 nan 8.210 nan 0.000 0.438 117 A N -0.216 122.611 122.820 0.011 0.000 2.522 117 A HA 0.553 4.873 4.320 -0.000 0.000 0.291 117 A C -2.811 174.778 177.584 0.007 0.000 1.039 117 A CA -0.834 51.222 52.037 0.031 0.000 0.643 117 A CB -0.074 18.962 19.000 0.060 0.000 1.310 117 A HN -0.199 nan 8.150 nan 0.000 0.436 118 P HA 0.498 nan 4.420 nan 0.000 0.269 118 P C 0.306 177.293 177.300 -0.522 0.000 1.215 118 P CA 0.761 63.814 63.100 -0.077 0.000 0.780 118 P CB 0.972 32.756 31.700 0.140 0.000 0.898 119 G N 0.342 108.663 108.800 -0.798 0.000 2.523 119 G HA2 0.582 4.542 3.960 -0.000 0.000 0.291 119 G HA3 0.582 4.542 3.960 -0.000 0.000 0.291 119 G C -1.980 172.336 174.900 -0.974 0.000 1.450 119 G CA -0.635 43.688 45.100 -1.295 0.000 0.790 119 G HN 0.522 nan 8.290 nan 0.000 0.496 120 R N -0.408 119.459 120.500 -1.056 0.000 2.621 120 R HA 0.696 5.035 4.340 -0.000 0.000 0.284 120 R C 0.102 175.511 176.300 -1.485 0.000 0.998 120 R CA 0.052 55.634 56.100 -0.864 0.000 0.895 120 R CB 1.618 31.748 30.300 -0.283 0.000 1.195 120 R HN 1.093 nan 8.270 nan 0.000 0.450 121 G N 2.905 110.858 108.800 -1.410 0.000 2.377 121 G HA2 0.544 4.504 3.960 -0.000 0.000 0.299 121 G HA3 0.544 4.504 3.960 -0.000 0.000 0.299 121 G C -1.268 173.241 174.900 -0.652 0.000 1.150 121 G CA -0.320 44.045 45.100 -1.224 0.000 0.847 121 G HN 0.371 nan 8.290 nan 0.000 0.501 122 F N 0.415 120.253 119.950 -0.188 0.000 2.508 122 F HA 0.376 4.903 4.527 -0.001 0.000 0.325 122 F C 0.423 176.268 175.800 0.074 0.000 1.090 122 F CA -1.049 56.931 58.000 -0.033 0.000 0.945 122 F CB 2.123 41.124 39.000 0.002 0.000 1.156 122 F HN 0.233 nan 8.300 nan 0.000 0.463 123 N N 2.330 121.171 118.700 0.235 0.000 2.499 123 N HA 0.086 4.826 4.740 -0.000 0.000 0.281 123 N C 0.543 176.199 175.510 0.242 0.000 1.098 123 N CA -0.230 52.944 53.050 0.207 0.000 0.979 123 N CB 1.179 39.737 38.487 0.118 0.000 1.121 123 N HN 0.621 nan 8.380 nan 0.000 0.466 124 F N 1.570 121.575 119.950 0.092 0.000 2.187 124 F HA 0.111 4.638 4.527 0.000 0.000 0.295 124 F C 1.017 176.755 175.800 -0.104 0.000 1.091 124 F CA 0.638 58.646 58.000 0.014 0.000 1.308 124 F CB 0.260 39.215 39.000 -0.075 0.000 1.030 124 F HN 0.394 nan 8.300 nan 0.000 0.487 125 S N -1.066 114.434 115.700 -0.334 0.000 2.776 125 S HA 0.283 4.753 4.470 -0.000 0.000 0.292 125 S C -0.613 173.873 174.600 -0.190 0.000 1.187 125 S CA -0.097 57.773 58.200 -0.550 0.000 0.834 125 S CB 0.952 63.544 63.200 -1.013 0.000 1.199 125 S HN 0.367 nan 8.310 nan 0.000 0.514 126 D N -0.445 119.828 120.400 -0.211 0.000 2.431 126 D HA 0.280 4.920 4.640 -0.000 0.000 0.213 126 D C 1.134 177.410 176.300 -0.041 0.000 1.130 126 D CA 0.748 54.725 54.000 -0.038 0.000 0.834 126 D CB 0.126 40.892 40.800 -0.057 0.000 0.985 126 D HN 1.165 nan 8.370 nan 0.000 0.504 127 G N 1.252 109.878 108.800 -0.289 0.000 2.194 127 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.236 127 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.236 127 G C 0.911 175.679 174.900 -0.220 0.000 0.987 127 G CA 0.553 45.483 45.100 -0.283 0.000 0.635 127 G HN 0.516 nan 8.290 nan 0.000 0.520 128 K N -0.712 119.565 120.400 -0.204 0.000 2.485 128 K HA 0.327 4.647 4.320 -0.000 0.000 0.200 128 K C 0.512 177.009 176.600 -0.171 0.000 1.352 128 K CA 0.314 56.516 56.287 -0.142 0.000 0.953 128 K CB 0.605 33.054 32.500 -0.084 0.000 1.387 128 K HN 0.284 nan 8.250 nan 0.000 0.512 129 Q N 0.735 120.410 119.800 -0.209 0.000 2.490 129 Q HA 0.235 4.575 4.340 -0.000 0.000 0.255 129 Q C -2.440 173.368 176.000 -0.320 0.000 0.997 129 Q CA -1.890 53.782 55.803 -0.217 0.000 0.709 129 Q CB 2.183 30.836 28.738 -0.141 0.000 1.255 129 Q HN 0.044 nan 8.270 nan 0.000 0.486 130 P HA -0.143 nan 4.420 nan 0.000 0.217 130 P C 0.905 177.933 177.300 -0.454 0.000 1.151 130 P CA 0.983 63.645 63.100 -0.729 0.000 0.828 130 P CB 0.412 31.469 31.700 -1.072 0.000 0.788 131 L N -1.360 119.692 121.223 -0.286 0.000 2.156 131 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 131 L C 2.371 179.163 176.870 -0.131 0.000 1.095 131 L CA 1.140 55.877 54.840 -0.171 0.000 0.770 131 L CB -0.925 41.091 42.059 -0.073 0.000 0.914 131 L HN -0.038 nan 8.230 nan 0.000 0.439 132 A N -0.254 122.490 122.820 -0.127 0.000 1.873 132 A HA -0.269 4.051 4.320 -0.000 0.000 0.215 132 A C 2.215 179.743 177.584 -0.092 0.000 1.186 132 A CA 1.846 53.832 52.037 -0.085 0.000 0.616 132 A CB -0.455 18.496 19.000 -0.081 0.000 0.823 132 A HN 0.322 nan 8.150 nan 0.000 0.442 133 M N 0.317 119.835 119.600 -0.137 0.000 2.159 133 M HA -0.027 4.453 4.480 -0.000 0.000 0.263 133 M C 2.137 178.389 176.300 -0.080 0.000 1.063 133 M CA 1.577 56.811 55.300 -0.111 0.000 1.110 133 M CB -0.717 31.781 32.600 -0.170 0.000 1.374 133 M HN 0.391 nan 8.290 nan 0.000 0.411 134 A N -0.167 122.578 122.820 -0.124 0.000 1.908 134 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 134 A C 2.332 179.868 177.584 -0.079 0.000 1.181 134 A CA 2.056 54.036 52.037 -0.095 0.000 0.627 134 A CB -0.703 18.217 19.000 -0.133 0.000 0.818 134 A HN 0.573 nan 8.150 nan 0.000 0.445 135 R N -0.749 119.700 120.500 -0.084 0.000 2.096 135 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 135 R C 2.626 178.917 176.300 -0.014 0.000 1.127 135 R CA 1.876 57.944 56.100 -0.052 0.000 0.968 135 R CB -0.287 29.994 30.300 -0.032 0.000 0.861 135 R HN 0.565 nan 8.270 nan 0.000 0.440 136 K N 0.086 120.482 120.400 -0.007 0.000 2.103 136 K HA -0.009 4.311 4.320 -0.000 0.000 0.204 136 K C 1.983 178.619 176.600 0.060 0.000 1.052 136 K CA 1.630 57.928 56.287 0.019 0.000 0.945 136 K CB -0.620 31.887 32.500 0.011 0.000 0.722 136 K HN 0.120 nan 8.250 nan 0.000 0.443 137 S N 0.750 116.495 115.700 0.076 0.000 2.383 137 S HA 0.008 4.478 4.470 -0.000 0.000 0.227 137 S C 1.870 176.512 174.600 0.070 0.000 1.026 137 S CA 0.892 59.198 58.200 0.177 0.000 0.981 137 S CB -0.179 63.122 63.200 0.168 0.000 0.818 137 S HN 0.421 nan 8.310 nan 0.000 0.472 138 L N 1.510 122.721 121.223 -0.019 0.000 2.046 138 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 138 L C 2.237 179.098 176.870 -0.016 0.000 1.077 138 L CA 1.594 56.394 54.840 -0.067 0.000 0.747 138 L CB -1.279 40.733 42.059 -0.080 0.000 0.896 138 L HN 0.345 nan 8.230 nan 0.000 0.432 139 T N -0.908 113.656 114.554 0.017 0.000 2.777 139 T HA -0.231 4.119 4.350 -0.000 0.000 0.266 139 T C 1.694 176.422 174.700 0.046 0.000 1.040 139 T CA 1.479 63.595 62.100 0.027 0.000 1.141 139 T CB -0.094 68.791 68.868 0.028 0.000 0.868 139 T HN 0.399 nan 8.240 nan 0.000 0.444 140 E N 0.291 120.544 120.200 0.089 0.000 2.106 140 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 140 E C 2.152 178.849 176.600 0.162 0.000 0.984 140 E CA 0.952 57.425 56.400 0.121 0.000 0.806 140 E CB -0.126 29.675 29.700 0.168 0.000 0.750 140 E HN 0.310 nan 8.360 nan 0.000 0.458 141 M N 0.897 120.613 119.600 0.193 0.000 2.077 141 M HA -0.068 4.412 4.480 -0.000 0.000 0.261 141 M C 2.091 178.406 176.300 0.025 0.000 1.070 141 M CA 2.019 57.395 55.300 0.127 0.000 1.125 141 M CB -0.494 32.059 32.600 -0.079 0.000 1.339 141 M HN 0.137 nan 8.290 nan 0.000 0.409 142 A N -0.302 122.518 122.820 -0.000 0.000 1.873 142 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 142 A C 2.000 179.574 177.584 -0.016 0.000 1.193 142 A CA 2.493 54.521 52.037 -0.016 0.000 0.629 142 A CB -1.566 17.428 19.000 -0.010 0.000 0.826 142 A HN 0.654 nan 8.150 nan 0.000 0.447 143 D N -0.388 120.010 120.400 -0.003 0.000 2.133 143 D HA -0.168 4.472 4.640 -0.000 0.000 0.195 143 D C 1.809 178.087 176.300 -0.037 0.000 0.997 143 D CA 1.437 55.429 54.000 -0.013 0.000 0.840 143 D CB -0.247 40.551 40.800 -0.003 0.000 0.947 143 D HN 0.422 nan 8.370 nan 0.000 0.452 144 L N -0.440 120.755 121.223 -0.048 0.000 2.079 144 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 144 L C 1.953 178.740 176.870 -0.138 0.000 1.081 144 L CA 0.899 55.669 54.840 -0.117 0.000 0.752 144 L CB -0.193 41.767 42.059 -0.166 0.000 0.896 144 L HN 0.230 nan 8.230 nan 0.000 0.433 145 L N -1.461 119.701 121.223 -0.101 0.000 2.640 145 L HA 0.152 4.492 4.340 -0.000 0.000 0.230 145 L C 0.081 176.916 176.870 -0.058 0.000 1.123 145 L CA -0.264 54.521 54.840 -0.091 0.000 0.900 145 L CB -0.120 41.891 42.059 -0.079 0.000 1.146 145 L HN 0.253 nan 8.230 nan 0.000 0.484 146 N N 1.627 120.299 118.700 -0.046 0.000 2.708 146 N HA -0.174 4.566 4.740 -0.000 0.000 0.255 146 N C -0.107 175.389 175.510 -0.024 0.000 1.046 146 N CA 0.698 53.729 53.050 -0.031 0.000 0.715 146 N CB -1.196 37.273 38.487 -0.030 0.000 0.895 146 N HN 0.366 nan 8.380 nan 0.000 0.545 147 L N 0.320 121.530 121.223 -0.021 0.000 3.288 147 L HA 0.128 4.468 4.340 -0.000 0.000 0.293 147 L C 1.475 178.342 176.870 -0.005 0.000 1.294 147 L CA -0.335 54.496 54.840 -0.015 0.000 1.006 147 L CB 0.499 42.545 42.059 -0.022 0.000 1.407 147 L HN -0.017 nan 8.230 nan 0.000 0.592 148 Q N 0.183 119.982 119.800 -0.002 0.000 2.133 148 Q HA -0.201 4.139 4.340 -0.000 0.000 0.208 148 Q C 2.307 178.316 176.000 0.015 0.000 0.991 148 Q CA 2.270 58.077 55.803 0.006 0.000 0.867 148 Q CB -0.281 28.460 28.738 0.005 0.000 0.911 148 Q HN 0.396 nan 8.270 nan 0.000 0.417 149 S N 0.339 116.047 115.700 0.013 0.000 2.348 149 S HA -0.180 4.290 4.470 -0.000 0.000 0.221 149 S C 2.046 176.664 174.600 0.030 0.000 1.033 149 S CA 1.056 59.268 58.200 0.020 0.000 1.010 149 S CB -0.648 62.561 63.200 0.015 0.000 0.891 149 S HN 0.562 nan 8.310 nan 0.000 0.442 150 A N 1.453 124.288 122.820 0.025 0.000 1.978 150 A HA 0.015 4.335 4.320 -0.000 0.000 0.220 150 A C 2.291 179.909 177.584 0.057 0.000 1.170 150 A CA 1.819 53.877 52.037 0.035 0.000 0.636 150 A CB -0.969 18.040 19.000 0.015 0.000 0.810 150 A HN 0.528 nan 8.150 nan 0.000 0.448 151 A N -0.025 122.819 122.820 0.041 0.000 1.897 151 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 151 A C 1.899 179.540 177.584 0.096 0.000 1.181 151 A CA 1.441 53.511 52.037 0.054 0.000 0.620 151 A CB -0.466 18.549 19.000 0.024 0.000 0.821 151 A HN 0.649 nan 8.150 nan 0.000 0.443 152 E N -0.614 119.629 120.200 0.071 0.000 2.106 152 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 152 E C 1.963 178.612 176.600 0.082 0.000 0.984 152 E CA 1.471 57.914 56.400 0.071 0.000 0.806 152 E CB -0.423 29.306 29.700 0.049 0.000 0.750 152 E HN 0.552 nan 8.360 nan 0.000 0.458 153 T N 0.577 115.180 114.554 0.082 0.000 2.708 153 T HA -0.199 4.151 4.350 -0.000 0.000 0.266 153 T C 1.739 176.496 174.700 0.095 0.000 1.037 153 T CA 1.349 63.494 62.100 0.075 0.000 1.146 153 T CB -0.342 68.566 68.868 0.066 0.000 0.865 153 T HN 0.330 nan 8.240 nan 0.000 0.435 154 H N 1.252 120.353 119.070 0.050 0.000 2.321 154 H HA 0.036 4.592 4.556 0.000 0.000 0.300 154 H C 2.217 177.619 175.328 0.122 0.000 1.087 154 H CA 1.212 57.302 56.048 0.070 0.000 1.319 154 H CB -0.421 29.366 29.762 0.042 0.000 1.379 154 H HN 0.300 nan 8.280 nan 0.000 0.501 155 L N 0.365 121.682 121.223 0.155 0.000 2.083 155 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 155 L C 3.094 180.044 176.870 0.133 0.000 1.083 155 L CA 1.054 55.988 54.840 0.156 0.000 0.752 155 L CB -0.506 41.644 42.059 0.152 0.000 0.899 155 L HN 0.298 nan 8.230 nan 0.000 0.433 156 A N -0.527 122.342 122.820 0.080 0.000 1.897 156 A HA -0.229 4.091 4.320 -0.000 0.000 0.215 156 A C 2.296 179.907 177.584 0.044 0.000 1.181 156 A CA 1.425 53.500 52.037 0.063 0.000 0.620 156 A CB -0.508 18.521 19.000 0.049 0.000 0.821 156 A HN 0.494 nan 8.150 nan 0.000 0.443 157 Q N -1.527 118.280 119.800 0.012 0.000 2.061 157 Q HA -0.265 4.075 4.340 -0.000 0.000 0.204 157 Q C 1.963 177.974 176.000 0.018 0.000 0.984 157 Q CA 2.231 58.030 55.803 -0.007 0.000 0.846 157 Q CB -0.448 28.251 28.738 -0.064 0.000 0.902 157 Q HN 0.715 nan 8.270 nan 0.000 0.421 158 Y N 2.043 122.253 120.300 -0.150 0.000 2.070 158 Y HA -0.275 4.275 4.550 -0.000 0.000 0.279 158 Y C 2.142 178.087 175.900 0.075 0.000 1.134 158 Y CA 2.609 60.675 58.100 -0.056 0.000 1.113 158 Y CB -0.500 37.863 38.460 -0.161 0.000 0.981 158 Y HN 0.405 nan 8.280 nan 0.000 0.487 159 E N -0.310 119.854 120.200 -0.061 0.000 2.118 159 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 159 E C 1.630 178.170 176.600 -0.100 0.000 0.992 159 E CA 1.883 58.207 56.400 -0.127 0.000 0.804 159 E CB -0.633 29.099 29.700 0.053 0.000 0.741 159 E HN 0.489 nan 8.360 nan 0.000 0.458 160 D N -0.268 120.121 120.400 -0.019 0.000 2.144 160 D HA -0.107 4.532 4.640 -0.000 0.000 0.200 160 D C 1.538 177.865 176.300 0.044 0.000 0.978 160 D CA 0.866 54.877 54.000 0.018 0.000 0.833 160 D CB -0.277 40.551 40.800 0.046 0.000 0.961 160 D HN 0.239 nan 8.370 nan 0.000 0.470 161 F N 1.681 121.572 119.950 -0.099 0.000 2.186 161 F HA -0.125 4.402 4.527 0.000 0.000 0.299 161 F C 2.000 177.774 175.800 -0.043 0.000 1.090 161 F CA 0.714 58.675 58.000 -0.064 0.000 1.307 161 F CB -0.108 38.855 39.000 -0.061 0.000 1.019 161 F HN -0.180 nan 8.300 nan 0.000 0.489 162 I N 0.542 120.928 120.570 -0.307 0.000 2.252 162 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 162 I C 2.583 178.651 176.117 -0.081 0.000 1.102 162 I CA 1.330 62.453 61.300 -0.295 0.000 1.385 162 I CB -1.394 36.391 38.000 -0.358 0.000 1.064 162 I HN 0.192 nan 8.210 nan 0.000 0.414 163 R N 1.221 121.678 120.500 -0.071 0.000 2.081 163 R HA -0.153 4.186 4.340 -0.000 0.000 0.235 163 R C 2.593 178.891 176.300 -0.003 0.000 1.131 163 R CA 1.970 58.074 56.100 0.005 0.000 0.960 163 R CB -0.025 30.272 30.300 -0.005 0.000 0.856 163 R HN 0.482 nan 8.270 nan 0.000 0.436 164 S N 0.139 115.809 115.700 -0.049 0.000 2.383 164 S HA -0.133 4.337 4.470 -0.000 0.000 0.229 164 S C 1.864 176.397 174.600 -0.111 0.000 1.030 164 S CA 1.115 59.283 58.200 -0.054 0.000 1.002 164 S CB -0.107 63.089 63.200 -0.007 0.000 0.829 164 S HN 0.255 nan 8.310 nan 0.000 0.467 165 M N 1.332 120.820 119.600 -0.187 0.000 2.595 165 M HA 0.234 4.714 4.480 -0.000 0.000 0.248 165 M C 1.959 178.071 176.300 -0.314 0.000 1.119 165 M CA 0.598 55.744 55.300 -0.257 0.000 1.079 165 M CB -1.065 31.363 32.600 -0.288 0.000 1.472 165 M HN 0.459 nan 8.290 nan 0.000 0.501 166 K N 1.757 122.074 120.400 -0.137 0.000 2.034 166 K HA -0.165 4.155 4.320 -0.000 0.000 0.214 166 K C -0.887 175.618 176.600 -0.159 0.000 1.051 166 K CA 1.697 57.924 56.287 -0.100 0.000 0.931 166 K CB -0.808 31.772 32.500 0.133 0.000 0.715 166 K HN 0.174 nan 8.250 nan 0.000 0.446 167 P HA -0.123 nan 4.420 nan 0.000 0.239 167 P C 0.135 177.259 177.300 -0.293 0.000 1.184 167 P CA 0.917 63.918 63.100 -0.165 0.000 0.760 167 P CB 0.022 31.651 31.700 -0.119 0.000 0.884 168 R N -0.982 119.190 120.500 -0.547 0.000 2.313 168 R HA 0.135 4.475 4.340 -0.000 0.000 0.199 168 R C 0.438 176.063 176.300 -1.124 0.000 0.958 168 R CA 0.597 56.177 56.100 -0.867 0.000 1.047 168 R CB -0.226 29.365 30.300 -1.181 0.000 0.955 168 R HN 0.339 nan 8.270 nan 0.000 0.481 169 F N -1.801 117.993 119.950 -0.259 0.000 2.815 169 F HA 0.230 4.757 4.527 -0.000 0.000 0.335 169 F C 1.621 177.354 175.800 -0.111 0.000 1.179 169 F CA -0.289 57.594 58.000 -0.196 0.000 1.204 169 F CB 0.057 38.898 39.000 -0.264 0.000 1.050 169 F HN -0.245 nan 8.300 nan 0.000 0.510 170 V N 0.156 120.067 119.914 -0.006 0.000 2.788 170 V HA -0.091 4.029 4.120 -0.000 0.000 0.251 170 V C 2.144 178.243 176.094 0.010 0.000 1.068 170 V CA 2.446 64.752 62.300 0.011 0.000 1.090 170 V CB -0.787 31.024 31.823 -0.020 0.000 0.710 170 V HN 0.195 nan 8.190 nan 0.000 0.467 171 K N 0.671 121.064 120.400 -0.012 0.000 1.991 171 K HA 0.166 4.486 4.320 -0.000 0.000 0.207 171 K C 1.891 178.501 176.600 0.017 0.000 1.045 171 K CA 1.283 57.566 56.287 -0.007 0.000 0.937 171 K CB -1.194 nan 32.500 nan 0.000 0.720 171 K HN 0.988 nan 8.250 nan 0.000 0.438 172 R N 2.215 122.734 120.500 0.033 0.000 2.606 172 R HA 0.424 4.764 4.340 -0.000 0.000 0.276 172 R C 1.292 177.626 176.300 0.058 0.000 1.416 172 R CA 0.259 56.388 56.100 0.048 0.000 1.064 172 R CB -1.623 nan 30.300 nan 0.000 1.117 172 R HN 0.814 nan 8.270 nan 0.000 0.543 173 G N 1.002 109.828 108.800 0.044 0.000 2.199 173 G HA2 0.157 4.117 3.960 -0.000 0.000 0.207 173 G HA3 0.157 4.117 3.960 -0.000 0.000 0.207 173 G C 1.488 176.418 174.900 0.050 0.000 1.564 173 G CA 0.541 45.668 45.100 0.045 0.000 1.023 173 G HN 1.328 nan 8.290 nan 0.000 0.445 174 A N -0.625 122.221 122.820 0.043 0.000 2.268 174 A HA 0.264 4.584 4.320 -0.000 0.000 0.221 174 A C 1.372 178.984 177.584 0.047 0.000 1.287 174 A CA 0.092 52.155 52.037 0.045 0.000 0.902 174 A CB -0.475 18.548 19.000 0.038 0.000 0.877 174 A HN 0.460 nan 8.150 nan 0.000 0.487 175 R N 1.678 122.207 120.500 0.048 0.000 2.347 175 R HA 0.250 4.589 4.340 -0.000 0.000 0.304 175 R C -2.482 173.850 176.300 0.054 0.000 1.072 175 R CA -1.566 54.565 56.100 0.051 0.000 0.980 175 R CB 0.577 30.907 30.300 0.049 0.000 0.986 175 R HN 0.136 nan 8.270 nan 0.000 0.448 176 P HA -0.029 nan 4.420 nan 0.000 0.269 176 P C -1.138 176.187 177.300 0.041 0.000 1.215 176 P CA -0.236 62.903 63.100 0.065 0.000 0.780 176 P CB 0.783 32.539 31.700 0.095 0.000 0.898 177 L N 2.971 124.212 121.223 0.031 0.000 2.346 177 L HA 0.610 4.950 4.340 -0.000 0.000 0.274 177 L C -1.319 175.535 176.870 -0.027 0.000 1.007 177 L CA -0.968 53.869 54.840 -0.004 0.000 0.818 177 L CB 1.656 43.724 42.059 0.015 0.000 1.284 177 L HN 0.176 nan 8.230 nan 0.000 0.424 178 L N 5.327 126.485 121.223 -0.107 0.000 2.325 178 L HA 0.596 4.936 4.340 -0.000 0.000 0.281 178 L C -1.495 175.310 176.870 -0.108 0.000 1.004 178 L CA -0.224 54.524 54.840 -0.153 0.000 0.823 178 L CB 1.447 43.277 42.059 -0.381 0.000 1.236 178 L HN 0.581 nan 8.230 nan 0.000 0.415 179 L N 5.201 126.426 121.223 0.004 0.000 2.282 179 L HA 0.762 5.101 4.340 -0.000 0.000 0.288 179 L C 0.173 177.167 176.870 0.206 0.000 1.033 179 L CA -0.334 54.559 54.840 0.089 0.000 0.807 179 L CB 1.574 43.748 42.059 0.192 0.000 1.209 179 L HN 0.798 nan 8.230 nan 0.000 0.423 180 T N -1.127 113.516 114.554 0.148 0.000 2.754 180 T HA 0.675 5.025 4.350 -0.000 0.000 0.296 180 T C -0.618 174.272 174.700 0.318 0.000 1.205 180 T CA -0.764 61.413 62.100 0.128 0.000 1.009 180 T CB 2.406 71.287 68.868 0.022 0.000 1.368 180 T HN 0.480 nan 8.240 nan 0.000 0.509 181 T N 0.410 115.116 114.554 0.253 0.000 3.047 181 T HA 0.489 4.839 4.350 -0.000 0.000 0.340 181 T C -2.057 172.823 174.700 0.299 0.000 1.421 181 T CA -0.649 61.688 62.100 0.396 0.000 1.090 181 T CB 1.402 70.635 68.868 0.608 0.000 1.292 181 T HN 0.854 nan 8.240 nan 0.000 0.480 182 L N 6.498 127.918 121.223 0.329 0.000 2.290 182 L HA 0.483 4.823 4.340 -0.000 0.000 0.284 182 L C 0.731 177.823 176.870 0.371 0.000 1.078 182 L CA -0.130 54.854 54.840 0.241 0.000 0.815 182 L CB 0.395 42.510 42.059 0.095 0.000 1.162 182 L HN 0.694 nan 8.230 nan 0.000 0.435 183 I N 2.477 123.219 120.570 0.287 0.000 2.867 183 I HA 0.193 4.363 4.170 -0.000 0.000 0.265 183 I C 0.006 176.264 176.117 0.236 0.000 1.162 183 I CA 0.560 62.043 61.300 0.305 0.000 1.471 183 I CB -1.052 37.065 38.000 0.196 0.000 1.123 183 I HN 0.794 nan 8.210 nan 0.000 0.440 184 D N -2.253 118.261 120.400 0.191 0.000 2.742 184 D HA 0.183 4.823 4.640 -0.000 0.000 0.262 184 D C -2.615 173.769 176.300 0.140 0.000 1.240 184 D CA -1.246 52.845 54.000 0.152 0.000 0.752 184 D CB 0.904 41.789 40.800 0.141 0.000 1.290 184 D HN -0.330 nan 8.370 nan 0.000 0.420 185 P HA -0.136 nan 4.420 nan 0.000 0.218 185 P C 1.218 178.545 177.300 0.045 0.000 1.146 185 P CA 2.673 65.793 63.100 0.035 0.000 0.820 185 P CB 0.089 31.801 31.700 0.020 0.000 0.778 186 R N -1.587 118.983 120.500 0.115 0.000 2.334 186 R HA 0.148 4.488 4.340 -0.000 0.000 0.216 186 R C 0.102 176.185 176.300 -0.361 0.000 0.905 186 R CA 0.629 56.694 56.100 -0.058 0.000 1.064 186 R CB -1.178 29.099 30.300 -0.038 0.000 1.046 186 R HN 0.397 nan 8.270 nan 0.000 0.508 187 H N -1.594 117.497 119.070 0.035 0.000 2.806 187 H HA 0.694 5.250 4.556 0.000 0.000 0.367 187 H C -0.740 174.604 175.328 0.027 0.000 1.136 187 H CA -0.935 55.131 56.048 0.029 0.000 1.178 187 H CB 1.658 31.437 29.762 0.028 0.000 1.718 187 H HN 0.028 nan 8.280 nan 0.000 0.540 188 M N 2.408 122.063 119.600 0.092 0.000 2.464 188 M HA 0.367 4.847 4.480 -0.000 0.000 0.308 188 M C -1.000 175.245 176.300 -0.092 0.000 1.127 188 M CA -0.581 54.735 55.300 0.027 0.000 0.913 188 M CB 2.351 34.962 32.600 0.019 0.000 1.689 188 M HN 0.496 nan 8.290 nan 0.000 0.445 189 L N 3.518 124.643 121.223 -0.164 0.000 2.289 189 L HA 0.617 4.957 4.340 -0.000 0.000 0.285 189 L C -0.391 176.052 176.870 -0.712 0.000 1.049 189 L CA -0.829 53.753 54.840 -0.430 0.000 0.804 189 L CB 1.547 43.325 42.059 -0.467 0.000 1.195 189 L HN 0.504 nan 8.230 nan 0.000 0.428 190 V N 0.043 119.425 119.914 -0.887 0.000 2.667 190 V HA 0.558 4.678 4.120 -0.000 0.000 0.308 190 V C -0.754 174.712 176.094 -1.046 0.000 1.048 190 V CA -0.793 60.947 62.300 -0.934 0.000 0.928 190 V CB 1.761 32.875 31.823 -1.182 0.000 1.004 190 V HN 0.426 nan 8.190 nan 0.000 0.444 191 F N 2.067 121.915 119.950 -0.171 0.000 2.426 191 F HA 0.799 5.326 4.527 -0.000 0.000 0.348 191 F C 1.077 176.980 175.800 0.172 0.000 1.124 191 F CA -0.047 57.963 58.000 0.017 0.000 1.008 191 F CB 1.752 40.828 39.000 0.128 0.000 1.139 191 F HN 0.899 nan 8.300 nan 0.000 0.452 192 G N 2.639 111.681 108.800 0.404 0.000 2.543 192 G HA2 0.320 4.280 3.960 -0.000 0.000 0.267 192 G HA3 0.320 4.280 3.960 -0.000 0.000 0.267 192 G C -1.961 173.103 174.900 0.274 0.000 1.406 192 G CA -1.336 44.049 45.100 0.475 0.000 1.048 192 G HN 0.358 nan 8.290 nan 0.000 0.548 193 P HA -0.097 nan 4.420 nan 0.000 0.217 193 P C 1.063 178.398 177.300 0.058 0.000 1.148 193 P CA 1.240 64.399 63.100 0.098 0.000 0.828 193 P CB 0.125 31.859 31.700 0.058 0.000 0.783 194 N N -1.388 117.351 118.700 0.064 0.000 2.279 194 N HA 0.019 4.759 4.740 -0.000 0.000 0.226 194 N C -0.205 175.303 175.510 -0.003 0.000 1.126 194 N CA -0.107 52.937 53.050 -0.010 0.000 0.846 194 N CB -0.402 38.059 38.487 -0.042 0.000 1.050 194 N HN 0.052 nan 8.380 nan 0.000 0.502 195 S N -0.527 115.212 115.700 0.065 0.000 2.672 195 S HA 0.268 4.738 4.470 -0.000 0.000 0.276 195 S C 1.222 175.738 174.600 -0.140 0.000 1.207 195 S CA -0.834 57.406 58.200 0.067 0.000 1.002 195 S CB 1.311 64.637 63.200 0.210 0.000 0.998 195 S HN 0.073 nan 8.310 nan 0.000 0.542 196 L N 0.632 121.661 121.223 -0.324 0.000 2.043 196 L HA -0.014 4.326 4.340 -0.000 0.000 0.212 196 L C 1.893 178.455 176.870 -0.513 0.000 1.075 196 L CA 1.867 56.408 54.840 -0.499 0.000 0.752 196 L CB -1.025 40.611 42.059 -0.704 0.000 0.891 196 L HN 0.828 nan 8.230 nan 0.000 0.432 197 F N -1.460 118.303 119.950 -0.312 0.000 2.502 197 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 197 F C 2.513 178.212 175.800 -0.169 0.000 1.111 197 F CA 0.598 58.333 58.000 -0.441 0.000 1.445 197 F CB -0.608 37.853 39.000 -0.899 0.000 1.081 197 F HN 0.183 nan 8.300 nan 0.000 0.558 198 Q N 1.399 121.223 119.800 0.040 0.000 2.030 198 Q HA -0.253 4.087 4.340 -0.000 0.000 0.204 198 Q C 2.127 178.134 176.000 0.012 0.000 0.986 198 Q CA 2.015 57.847 55.803 0.049 0.000 0.843 198 Q CB -0.453 28.307 28.738 0.036 0.000 0.904 198 Q HN 0.512 nan 8.270 nan 0.000 0.420 199 E N -0.768 119.418 120.200 -0.024 0.000 2.118 199 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 199 E C 1.744 178.303 176.600 -0.069 0.000 0.992 199 E CA 1.228 57.605 56.400 -0.039 0.000 0.804 199 E CB -0.073 29.604 29.700 -0.039 0.000 0.741 199 E HN 0.396 nan 8.360 nan 0.000 0.458 200 I N 1.078 121.624 120.570 -0.041 0.000 2.179 200 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 200 I C 2.483 178.452 176.117 -0.248 0.000 1.088 200 I CA 1.059 62.269 61.300 -0.151 0.000 1.357 200 I CB -1.050 37.038 38.000 0.146 0.000 1.051 200 I HN 0.270 nan 8.210 nan 0.000 0.409 201 L N 0.326 121.541 121.223 -0.013 0.000 2.042 201 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 201 L C 2.271 179.127 176.870 -0.023 0.000 1.076 201 L CA 1.398 56.248 54.840 0.016 0.000 0.749 201 L CB -0.766 41.345 42.059 0.088 0.000 0.893 201 L HN 0.241 nan 8.230 nan 0.000 0.432 202 D N -0.042 120.337 120.400 -0.034 0.000 2.149 202 D HA -0.244 4.396 4.640 -0.000 0.000 0.198 202 D C 2.003 178.278 176.300 -0.041 0.000 0.990 202 D CA 1.340 55.326 54.000 -0.023 0.000 0.839 202 D CB -0.031 40.754 40.800 -0.023 0.000 0.948 202 D HN 0.394 nan 8.370 nan 0.000 0.460 203 E N -1.022 119.095 120.200 -0.139 0.000 2.418 203 E HA -0.133 4.217 4.350 -0.000 0.000 0.197 203 E C 0.822 177.429 176.600 0.013 0.000 1.026 203 E CA 0.566 56.881 56.400 -0.142 0.000 0.862 203 E CB 0.127 29.654 29.700 -0.289 0.000 0.799 203 E HN 0.252 nan 8.360 nan 0.000 0.518 204 Y N -1.291 119.000 120.300 -0.015 0.000 2.444 204 Y HA 0.354 4.904 4.550 -0.000 0.000 0.249 204 Y C 1.498 177.401 175.900 0.005 0.000 1.134 204 Y CA 0.102 58.193 58.100 -0.015 0.000 1.261 204 Y CB 0.872 39.237 38.460 -0.159 0.000 1.143 204 Y HN 0.106 nan 8.280 nan 0.000 0.523 205 G N 0.841 109.724 108.800 0.139 0.000 2.143 205 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.248 205 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.248 205 G C -0.162 174.786 174.900 0.081 0.000 0.991 205 G CA 0.002 45.158 45.100 0.093 0.000 0.689 205 G HN 0.087 nan 8.290 nan 0.000 0.522 206 I N 1.131 121.748 120.570 0.079 0.000 2.396 206 I HA 0.300 4.470 4.170 -0.000 0.000 0.289 206 I C -1.939 174.215 176.117 0.060 0.000 1.056 206 I CA -3.207 58.129 61.300 0.060 0.000 1.365 206 I CB 0.412 38.435 38.000 0.038 0.000 1.407 206 I HN -0.133 nan 8.210 nan 0.000 0.509 207 P HA 0.139 nan 4.420 nan 0.000 0.276 207 P C -0.203 177.141 177.300 0.073 0.000 1.230 207 P CA -0.364 62.773 63.100 0.061 0.000 0.776 207 P CB 0.541 32.276 31.700 0.058 0.000 0.888 208 N N 2.386 121.137 118.700 0.084 0.000 2.408 208 N HA 0.149 4.889 4.740 -0.000 0.000 0.257 208 N C 1.082 176.666 175.510 0.124 0.000 1.064 208 N CA -0.124 52.993 53.050 0.111 0.000 0.952 208 N CB 0.698 39.267 38.487 0.136 0.000 1.093 208 N HN 0.299 nan 8.380 nan 0.000 0.490 209 A N 4.784 127.673 122.820 0.115 0.000 2.076 209 A HA -0.126 4.194 4.320 -0.000 0.000 0.220 209 A C 0.813 178.562 177.584 0.274 0.000 1.160 209 A CA 0.455 52.589 52.037 0.161 0.000 0.653 209 A CB -0.340 18.664 19.000 0.008 0.000 0.801 209 A HN 0.773 nan 8.150 nan 0.000 0.455 210 W N 0.663 121.982 121.300 0.031 0.000 2.308 210 W HA 0.379 5.039 4.660 0.000 0.000 0.311 210 W C -0.645 175.927 176.519 0.089 0.000 1.088 210 W CA -0.484 56.906 57.345 0.074 0.000 1.309 210 W CB 0.941 30.408 29.460 0.012 0.000 1.229 210 W HN 0.236 nan 8.180 nan 0.000 0.427 211 Q N 3.888 123.399 119.800 -0.481 0.000 2.171 211 Q HA 0.161 4.501 4.340 -0.000 0.000 0.218 211 Q C 1.036 176.641 176.000 -0.658 0.000 0.822 211 Q CA -0.105 55.454 55.803 -0.406 0.000 0.987 211 Q CB 1.168 29.786 28.738 -0.200 0.000 1.144 211 Q HN 0.660 nan 8.270 nan 0.000 0.494 212 G N 1.638 109.550 108.800 -1.480 0.000 2.468 212 G HA2 0.127 4.087 3.960 -0.000 0.000 0.264 212 G HA3 0.127 4.087 3.960 -0.000 0.000 0.264 212 G C 0.125 174.832 174.900 -0.322 0.000 1.460 212 G CA -0.321 44.150 45.100 -1.049 0.000 1.060 212 G HN 0.277 nan 8.290 nan 0.000 0.543 213 E N -1.908 118.344 120.200 0.088 0.000 2.345 213 E HA 0.529 4.878 4.350 -0.000 0.000 0.259 213 E C -0.544 176.301 176.600 0.408 0.000 1.117 213 E CA -0.337 56.193 56.400 0.217 0.000 0.913 213 E CB 1.101 30.906 29.700 0.175 0.000 1.057 213 E HN 0.554 nan 8.360 nan 0.000 0.432 214 T N -0.429 114.289 114.554 0.273 0.000 2.885 214 T HA 0.307 4.657 4.350 -0.000 0.000 0.322 214 T C -0.559 174.265 174.700 0.208 0.000 1.387 214 T CA -1.098 61.157 62.100 0.258 0.000 1.041 214 T CB 0.903 69.931 68.868 0.266 0.000 1.287 214 T HN 0.692 nan 8.240 nan 0.000 0.491 215 N N 0.790 119.625 118.700 0.224 0.000 2.322 215 N HA 0.235 4.975 4.740 -0.000 0.000 0.270 215 N C 0.807 176.491 175.510 0.291 0.000 1.286 215 N CA -1.239 51.971 53.050 0.267 0.000 0.948 215 N CB -0.173 38.504 38.487 0.316 0.000 1.164 215 N HN 0.637 nan 8.380 nan 0.000 0.551 216 F N -0.767 119.271 119.950 0.148 0.000 2.202 216 F HA -0.021 4.505 4.527 -0.000 0.000 0.301 216 F C 0.781 176.555 175.800 -0.042 0.000 1.082 216 F CA 0.947 58.936 58.000 -0.018 0.000 1.313 216 F CB -0.122 38.780 39.000 -0.164 0.000 1.024 216 F HN 0.468 nan 8.300 nan 0.000 0.495 217 W N 0.774 122.178 121.300 0.172 0.000 3.180 217 W HA 0.341 5.001 4.660 0.000 0.000 0.254 217 W C 1.814 178.508 176.519 0.291 0.000 1.318 217 W CA 0.833 58.273 57.345 0.160 0.000 1.608 217 W CB -0.553 28.834 29.460 -0.122 0.000 1.124 217 W HN 0.259 nan 8.180 nan 0.000 0.694 218 G N 0.492 109.490 108.800 0.330 0.000 2.141 218 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.242 218 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.242 218 G C 0.285 175.389 174.900 0.340 0.000 0.982 218 G CA 0.269 45.547 45.100 0.296 0.000 0.662 218 G HN 0.404 nan 8.290 nan 0.000 0.527 219 S N -1.787 114.093 115.700 0.299 0.000 2.697 219 S HA 0.903 5.372 4.470 -0.000 0.000 0.289 219 S C -0.695 173.906 174.600 0.002 0.000 1.149 219 S CA 0.274 58.510 58.200 0.061 0.000 0.850 219 S CB 2.944 66.106 63.200 -0.064 0.000 1.151 219 S HN 1.395 nan 8.310 nan 0.000 0.491 220 T N -0.482 113.955 114.554 -0.195 0.000 2.886 220 T HA 0.653 5.003 4.350 -0.000 0.000 0.330 220 T C -1.418 173.145 174.700 -0.229 0.000 1.488 220 T CA -0.117 61.915 62.100 -0.114 0.000 1.054 220 T CB 1.265 70.148 68.868 0.024 0.000 1.348 220 T HN 1.426 nan 8.240 nan 0.000 0.489 221 A N 2.392 125.152 122.820 -0.101 0.000 2.309 221 A HA 0.829 5.149 4.320 -0.000 0.000 0.298 221 A C 0.143 177.706 177.584 -0.034 0.000 1.165 221 A CA -0.302 51.696 52.037 -0.065 0.000 0.821 221 A CB 0.357 19.377 19.000 0.034 0.000 1.102 221 A HN 1.497 nan 8.150 nan 0.000 0.500 222 V N 0.175 120.055 119.914 -0.057 0.000 3.102 222 V HA 0.872 4.992 4.120 -0.000 0.000 0.312 222 V C -0.037 176.036 176.094 -0.034 0.000 1.135 222 V CA -0.307 61.973 62.300 -0.035 0.000 1.022 222 V CB 1.569 33.328 31.823 -0.108 0.000 1.056 222 V HN 1.215 nan 8.190 nan 0.000 0.436 223 S N 2.148 117.823 115.700 -0.041 0.000 2.565 223 S HA 0.460 4.929 4.470 -0.000 0.000 0.274 223 S C 1.187 175.782 174.600 -0.009 0.000 1.309 223 S CA -0.713 57.424 58.200 -0.105 0.000 1.043 223 S CB 1.033 64.179 63.200 -0.090 0.000 0.939 223 S HN 0.728 nan 8.310 nan 0.000 0.504 224 I N 2.576 123.146 120.570 0.001 0.000 2.143 224 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 224 I C 2.299 178.487 176.117 0.119 0.000 1.068 224 I CA 2.259 63.622 61.300 0.105 0.000 1.326 224 I CB -2.063 36.012 38.000 0.125 0.000 1.028 224 I HN 0.930 nan 8.210 nan 0.000 0.412 225 D N 1.098 121.539 120.400 0.068 0.000 2.158 225 D HA -0.240 4.400 4.640 -0.000 0.000 0.197 225 D C 2.193 178.550 176.300 0.096 0.000 0.995 225 D CA 2.138 56.175 54.000 0.062 0.000 0.846 225 D CB -0.511 40.309 40.800 0.034 0.000 0.941 225 D HN 0.321 nan 8.370 nan 0.000 0.456 226 R N 0.784 121.351 120.500 0.111 0.000 2.170 226 R HA -0.002 4.338 4.340 -0.000 0.000 0.242 226 R C 2.417 178.875 176.300 0.263 0.000 1.145 226 R CA 1.697 57.896 56.100 0.165 0.000 0.984 226 R CB -1.747 28.657 30.300 0.173 0.000 0.869 226 R HN 0.478 nan 8.270 nan 0.000 0.455 227 L N -0.355 121.037 121.223 0.280 0.000 2.313 227 L HA 0.126 4.466 4.340 -0.000 0.000 0.214 227 L C 3.054 180.209 176.870 0.475 0.000 1.119 227 L CA 0.732 55.840 54.840 0.448 0.000 0.809 227 L CB -0.264 42.041 42.059 0.409 0.000 0.933 227 L HN 0.448 nan 8.230 nan 0.000 0.449 228 A N 0.418 123.373 122.820 0.226 0.000 2.125 228 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 228 A C 2.474 180.116 177.584 0.096 0.000 1.156 228 A CA 1.380 53.475 52.037 0.097 0.000 0.671 228 A CB -0.451 18.551 19.000 0.003 0.000 0.794 228 A HN 0.376 nan 8.150 nan 0.000 0.459 229 A N -1.495 121.369 122.820 0.074 0.000 2.121 229 A HA 0.049 4.369 4.320 -0.000 0.000 0.218 229 A C 0.538 178.003 177.584 -0.199 0.000 1.154 229 A CA 0.384 52.362 52.037 -0.099 0.000 0.679 229 A CB -0.529 18.352 19.000 -0.199 0.000 0.795 229 A HN 0.504 nan 8.150 nan 0.000 0.458 230 Y N 0.567 120.965 120.300 0.163 0.000 2.627 230 Y HA 0.405 4.955 4.550 -0.000 0.000 0.347 230 Y C 1.552 177.568 175.900 0.192 0.000 1.099 230 Y CA 0.085 58.286 58.100 0.168 0.000 1.408 230 Y CB 0.072 38.623 38.460 0.153 0.000 1.247 230 Y HN 0.303 nan 8.280 nan 0.000 0.506 231 K N 1.622 122.127 120.400 0.174 0.000 1.984 231 K HA -0.127 4.192 4.320 -0.000 0.000 0.219 231 K C 0.440 177.142 176.600 0.169 0.000 1.033 231 K CA 1.814 58.181 56.287 0.134 0.000 0.983 231 K CB -0.564 31.972 32.500 0.060 0.000 0.762 231 K HN 0.598 nan 8.250 nan 0.000 0.445 232 D N 0.682 121.161 120.400 0.132 0.000 2.500 232 D HA 0.378 5.018 4.640 -0.000 0.000 0.219 232 D C -0.653 175.725 176.300 0.130 0.000 1.137 232 D CA 0.267 54.339 54.000 0.121 0.000 0.946 232 D CB 0.127 40.975 40.800 0.080 0.000 1.022 232 D HN 0.462 nan 8.370 nan 0.000 0.518 233 V N -0.021 119.978 119.914 0.142 0.000 3.178 233 V HA 0.555 4.675 4.120 -0.000 0.000 0.302 233 V C -0.836 175.278 176.094 0.034 0.000 1.262 233 V CA -1.088 61.264 62.300 0.087 0.000 1.030 233 V CB 2.183 34.059 31.823 0.088 0.000 1.074 233 V HN 0.139 nan 8.190 nan 0.000 0.438 234 D N 1.369 121.765 120.400 -0.007 0.000 2.225 234 D HA 0.615 5.255 4.640 -0.000 0.000 0.248 234 D C -0.874 175.355 176.300 -0.118 0.000 1.096 234 D CA 0.095 54.078 54.000 -0.029 0.000 0.863 234 D CB 2.145 42.936 40.800 -0.015 0.000 1.156 234 D HN 0.553 nan 8.370 nan 0.000 0.450 235 V N 4.052 123.889 119.914 -0.130 0.000 2.483 235 V HA 0.387 4.506 4.120 -0.000 0.000 0.297 235 V C 0.038 176.016 176.094 -0.194 0.000 1.027 235 V CA -0.740 61.446 62.300 -0.190 0.000 0.855 235 V CB 1.810 33.429 31.823 -0.339 0.000 0.995 235 V HN 0.325 nan 8.190 nan 0.000 0.424 236 L N 3.899 124.972 121.223 -0.250 0.000 2.346 236 L HA 0.668 5.008 4.340 -0.000 0.000 0.274 236 L C -0.592 176.029 176.870 -0.415 0.000 1.007 236 L CA -0.395 54.201 54.840 -0.406 0.000 0.818 236 L CB 2.031 43.828 42.059 -0.437 0.000 1.284 236 L HN 0.686 nan 8.230 nan 0.000 0.424 237 C N 3.378 122.415 119.300 -0.438 0.000 2.407 237 C HA 0.510 4.970 4.460 -0.000 0.000 0.328 237 C C -0.089 174.786 174.990 -0.192 0.000 1.137 237 C CA -0.853 58.049 59.018 -0.194 0.000 1.390 237 C CB -0.454 27.375 27.740 0.148 0.000 1.989 237 C HN 0.584 nan 8.230 nan 0.000 0.432 238 F N 4.531 124.580 119.950 0.165 0.000 2.578 238 F HA 0.212 4.739 4.527 -0.000 0.000 0.381 238 F C 1.138 177.072 175.800 0.224 0.000 1.069 238 F CA 0.534 58.658 58.000 0.208 0.000 1.231 238 F CB 0.423 39.661 39.000 0.397 0.000 1.086 238 F HN 0.511 nan 8.300 nan 0.000 0.564 239 D N 2.120 122.665 120.400 0.242 0.000 2.354 239 D HA 0.169 4.809 4.640 -0.000 0.000 0.247 239 D C 0.340 176.669 176.300 0.048 0.000 1.138 239 D CA 0.041 54.072 54.000 0.052 0.000 0.958 239 D CB 0.727 41.508 40.800 -0.032 0.000 1.144 239 D HN 0.675 nan 8.370 nan 0.000 0.458 240 H N -0.446 118.497 119.070 -0.212 0.000 3.225 240 H HA 0.154 4.710 4.556 -0.000 0.000 0.205 240 H C -0.788 174.310 175.328 -0.384 0.000 1.314 240 H CA -0.464 55.298 56.048 -0.476 0.000 1.336 240 H CB -0.665 28.405 29.762 -1.152 0.000 2.276 240 H HN 0.331 nan 8.280 nan 0.000 0.535 241 D N 2.597 122.845 120.400 -0.253 0.000 2.697 241 D HA -0.205 4.435 4.640 -0.000 0.000 0.238 241 D C -0.230 175.945 176.300 -0.208 0.000 1.152 241 D CA 1.412 55.304 54.000 -0.180 0.000 0.666 241 D CB -1.260 39.466 40.800 -0.123 0.000 1.037 241 D HN 0.849 nan 8.370 nan 0.000 0.423 242 N N -1.275 117.248 118.700 -0.295 0.000 2.517 242 N HA 0.264 5.004 4.740 -0.000 0.000 0.285 242 N C 1.346 176.746 175.510 -0.183 0.000 1.528 242 N CA 0.220 53.111 53.050 -0.266 0.000 0.892 242 N CB 0.096 38.290 38.487 -0.488 0.000 1.356 242 N HN 0.175 nan 8.380 nan 0.000 0.495 243 S N 1.012 116.633 115.700 -0.132 0.000 2.382 243 S HA -0.166 4.303 4.470 -0.000 0.000 0.228 243 S C 2.141 176.696 174.600 -0.075 0.000 1.027 243 S CA 2.178 60.322 58.200 -0.093 0.000 0.991 243 S CB -0.456 62.703 63.200 -0.067 0.000 0.823 243 S HN 0.606 nan 8.310 nan 0.000 0.469 244 K N 0.901 121.263 120.400 -0.063 0.000 2.063 244 K HA -0.146 4.173 4.320 -0.000 0.000 0.208 244 K C 1.836 178.405 176.600 -0.053 0.000 1.048 244 K CA 1.891 58.151 56.287 -0.045 0.000 0.928 244 K CB -1.301 31.182 32.500 -0.029 0.000 0.713 244 K HN 0.548 nan 8.250 nan 0.000 0.442 245 D N -0.638 119.724 120.400 -0.063 0.000 2.144 245 D HA -0.058 4.582 4.640 -0.000 0.000 0.200 245 D C 2.017 178.256 176.300 -0.102 0.000 0.978 245 D CA 1.002 54.964 54.000 -0.063 0.000 0.833 245 D CB 0.062 40.831 40.800 -0.053 0.000 0.961 245 D HN 0.266 nan 8.370 nan 0.000 0.470 246 M N 0.562 120.087 119.600 -0.125 0.000 2.099 246 M HA -0.108 4.372 4.480 -0.000 0.000 0.262 246 M C 1.389 177.581 176.300 -0.180 0.000 1.067 246 M CA 1.225 56.423 55.300 -0.171 0.000 1.124 246 M CB -0.762 31.761 32.600 -0.127 0.000 1.353 246 M HN 0.022 nan 8.290 nan 0.000 0.410 247 D N 0.555 120.888 120.400 -0.111 0.000 2.123 247 D HA -0.102 4.538 4.640 -0.000 0.000 0.196 247 D C 1.971 178.218 176.300 -0.088 0.000 0.992 247 D CA 1.678 55.627 54.000 -0.084 0.000 0.833 247 D CB -0.255 40.516 40.800 -0.048 0.000 0.954 247 D HN 0.321 nan 8.370 nan 0.000 0.455 248 A N 1.485 124.257 122.820 -0.080 0.000 1.908 248 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 248 A C 2.180 179.709 177.584 -0.091 0.000 1.181 248 A CA 0.996 52.995 52.037 -0.062 0.000 0.627 248 A CB -0.737 18.236 19.000 -0.044 0.000 0.818 248 A HN 0.261 nan 8.150 nan 0.000 0.445 249 L N -0.636 120.486 121.223 -0.169 0.000 2.005 249 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 249 L C 2.379 179.046 176.870 -0.339 0.000 1.072 249 L CA 2.297 56.976 54.840 -0.268 0.000 0.744 249 L CB -0.723 41.077 42.059 -0.431 0.000 0.895 249 L HN 0.474 nan 8.230 nan 0.000 0.433 250 M N -0.551 118.787 119.600 -0.437 0.000 2.632 250 M HA -0.107 4.373 4.480 -0.000 0.000 0.256 250 M C 1.981 178.291 176.300 0.016 0.000 1.080 250 M CA 1.072 56.205 55.300 -0.277 0.000 1.084 250 M CB -0.397 32.100 32.600 -0.171 0.000 1.439 250 M HN 0.366 nan 8.290 nan 0.000 0.509 251 A N 0.130 122.937 122.820 -0.021 0.000 2.030 251 A HA 0.011 4.331 4.320 -0.000 0.000 0.215 251 A C 1.372 178.979 177.584 0.039 0.000 1.164 251 A CA 0.815 52.861 52.037 0.015 0.000 0.697 251 A CB -0.688 18.309 19.000 -0.006 0.000 0.827 251 A HN 0.488 nan 8.150 nan 0.000 0.457 252 T N -1.389 113.194 114.554 0.048 0.000 2.932 252 T HA 0.237 4.587 4.350 -0.000 0.000 0.312 252 T C -1.222 173.526 174.700 0.080 0.000 1.071 252 T CA -0.673 61.464 62.100 0.061 0.000 1.128 252 T CB 0.937 69.846 68.868 0.069 0.000 0.984 252 T HN 0.164 nan 8.240 nan 0.000 0.549 253 P HA -0.041 nan 4.420 nan 0.000 0.221 253 P C 1.774 179.079 177.300 0.009 0.000 1.150 253 P CA 0.368 63.482 63.100 0.022 0.000 0.800 253 P CB 0.101 31.806 31.700 0.008 0.000 0.787 254 L N -1.130 120.110 121.223 0.028 0.000 2.017 254 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 254 L C 2.536 179.395 176.870 -0.019 0.000 1.073 254 L CA 1.913 56.757 54.840 0.007 0.000 0.745 254 L CB -0.809 41.275 42.059 0.041 0.000 0.894 254 L HN 0.080 nan 8.230 nan 0.000 0.432 255 W N 1.058 122.285 121.300 -0.123 0.000 2.355 255 W HA -0.250 4.410 4.660 0.001 0.000 0.309 255 W C 2.344 178.737 176.519 -0.209 0.000 1.206 255 W CA 1.699 58.934 57.345 -0.183 0.000 1.284 255 W CB -0.253 29.110 29.460 -0.162 0.000 1.145 255 W HN 0.372 nan 8.180 nan 0.000 0.502 256 Q N 0.002 119.761 119.800 -0.068 0.000 2.291 256 Q HA -0.113 4.227 4.340 -0.000 0.000 0.206 256 Q C 2.255 178.116 176.000 -0.230 0.000 0.976 256 Q CA 1.398 57.116 55.803 -0.141 0.000 0.875 256 Q CB -0.537 28.192 28.738 -0.014 0.000 0.927 256 Q HN 0.242 nan 8.270 nan 0.000 0.450 257 A N 0.579 123.270 122.820 -0.215 0.000 2.067 257 A HA -0.000 4.320 4.320 -0.000 0.000 0.217 257 A C 1.067 178.462 177.584 -0.315 0.000 1.156 257 A CA -0.071 51.844 52.037 -0.203 0.000 0.683 257 A CB -0.168 18.753 19.000 -0.130 0.000 0.808 257 A HN 0.260 nan 8.150 nan 0.000 0.455 258 M N 1.575 120.865 119.600 -0.517 0.000 2.336 258 M HA 0.031 4.511 4.480 -0.000 0.000 0.371 258 M C -1.224 174.662 176.300 -0.690 0.000 1.542 258 M CA -1.808 53.028 55.300 -0.774 0.000 0.959 258 M CB 0.397 32.111 32.600 -1.478 0.000 2.033 258 M HN 0.051 nan 8.290 nan 0.000 0.472 259 P HA -0.215 nan 4.420 nan 0.000 0.215 259 P C 1.272 178.443 177.300 -0.214 0.000 1.157 259 P CA 1.945 64.896 63.100 -0.248 0.000 0.868 259 P CB -0.497 31.150 31.700 -0.088 0.000 0.788 260 F N -0.615 119.280 119.950 -0.092 0.000 2.269 260 F HA -0.041 4.486 4.527 -0.000 0.000 0.301 260 F C 1.902 177.661 175.800 -0.070 0.000 1.082 260 F CA 0.475 58.449 58.000 -0.045 0.000 1.360 260 F CB -2.097 36.907 39.000 0.007 0.000 1.041 260 F HN -0.292 nan 8.300 nan 0.000 0.512 261 V N 1.368 120.912 119.914 -0.617 0.000 2.244 261 V HA -0.235 3.885 4.120 -0.000 0.000 0.244 261 V C 2.629 178.617 176.094 -0.176 0.000 1.042 261 V CA 2.193 64.251 62.300 -0.402 0.000 1.006 261 V CB -0.681 30.620 31.823 -0.869 0.000 0.641 261 V HN 0.240 nan 8.190 nan 0.000 0.446 262 R N 0.490 120.847 120.500 -0.239 0.000 2.170 262 R HA -0.120 4.220 4.340 -0.000 0.000 0.242 262 R C 2.096 178.367 176.300 -0.049 0.000 1.145 262 R CA 1.405 57.430 56.100 -0.125 0.000 0.984 262 R CB -0.556 29.663 30.300 -0.136 0.000 0.869 262 R HN 0.544 nan 8.270 nan 0.000 0.455 263 A N 0.059 122.866 122.820 -0.023 0.000 2.208 263 A HA 0.212 4.532 4.320 -0.000 0.000 0.209 263 A C 1.367 178.984 177.584 0.054 0.000 1.161 263 A CA 0.656 52.709 52.037 0.027 0.000 0.782 263 A CB -0.206 18.830 19.000 0.059 0.000 0.816 263 A HN 0.406 nan 8.150 nan 0.000 0.477 264 G N -0.624 108.216 108.800 0.067 0.000 2.225 264 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.264 264 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.264 264 G C 0.538 175.511 174.900 0.122 0.000 1.060 264 G CA 0.329 45.484 45.100 0.091 0.000 0.833 264 G HN 0.416 nan 8.290 nan 0.000 0.498 265 R N -1.171 119.442 120.500 0.188 0.000 2.472 265 R HA 0.249 4.589 4.340 -0.000 0.000 0.279 265 R C 0.242 176.701 176.300 0.265 0.000 0.953 265 R CA -0.370 55.843 56.100 0.188 0.000 1.088 265 R CB 0.387 30.797 30.300 0.183 0.000 1.197 265 R HN 0.421 nan 8.270 nan 0.000 0.536 266 F N 1.855 121.924 119.950 0.199 0.000 2.408 266 F HA 0.339 4.866 4.527 -0.000 0.000 0.344 266 F C -0.313 175.576 175.800 0.149 0.000 1.112 266 F CA -0.396 57.747 58.000 0.239 0.000 1.096 266 F CB 1.040 40.289 39.000 0.415 0.000 1.129 266 F HN -0.183 nan 8.300 nan 0.000 0.486 267 Q N 5.285 124.588 119.800 -0.828 0.000 2.331 267 Q HA 0.413 4.753 4.340 -0.000 0.000 0.272 267 Q C -1.057 174.445 176.000 -0.830 0.000 1.062 267 Q CA -1.070 54.353 55.803 -0.633 0.000 0.806 267 Q CB 2.603 31.151 28.738 -0.316 0.000 1.312 267 Q HN 0.601 nan 8.270 nan 0.000 0.431 268 R N 1.573 121.779 120.500 -0.490 0.000 2.229 268 R HA 0.399 4.738 4.340 -0.000 0.000 0.332 268 R C -0.210 175.969 176.300 -0.202 0.000 0.989 268 R CA -0.256 55.656 56.100 -0.314 0.000 0.842 268 R CB 1.007 31.230 30.300 -0.129 0.000 1.119 268 R HN 0.446 nan 8.270 nan 0.000 0.456 269 V N 1.276 121.069 119.914 -0.201 0.000 3.096 269 V HA 0.661 4.780 4.120 -0.000 0.000 0.319 269 V C -2.535 173.565 176.094 0.010 0.000 1.103 269 V CA -3.066 59.166 62.300 -0.114 0.000 1.016 269 V CB 1.807 33.524 31.823 -0.177 0.000 1.090 269 V HN 0.503 nan 8.190 nan 0.000 0.449 270 P HA 0.317 nan 4.420 nan 0.000 0.272 270 P C -0.252 177.168 177.300 0.199 0.000 1.223 270 P CA 0.238 63.403 63.100 0.109 0.000 0.784 270 P CB 0.338 32.104 31.700 0.110 0.000 0.923 271 A N 2.186 125.104 122.820 0.163 0.000 2.531 271 A HA 0.330 4.650 4.320 -0.000 0.000 0.236 271 A C -0.252 177.355 177.584 0.039 0.000 1.062 271 A CA 0.527 52.662 52.037 0.163 0.000 0.760 271 A CB -0.402 18.632 19.000 0.056 0.000 0.995 271 A HN 0.377 nan 8.150 nan 0.000 0.501 272 V N 3.089 122.940 119.914 -0.105 0.000 2.711 272 V HA 0.187 4.307 4.120 -0.000 0.000 0.304 272 V C -0.403 175.467 176.094 -0.373 0.000 1.097 272 V CA -0.682 61.459 62.300 -0.264 0.000 0.906 272 V CB 1.743 33.374 31.823 -0.319 0.000 1.015 272 V HN 1.037 nan 8.190 nan 0.000 0.427 273 W N 5.405 126.426 121.300 -0.465 0.000 2.381 273 W HA 0.187 4.848 4.660 0.001 0.000 0.321 273 W C 0.275 176.358 176.519 -0.727 0.000 1.407 273 W CA -0.383 56.555 57.345 -0.677 0.000 1.274 273 W CB 0.633 29.893 29.460 -0.333 0.000 1.310 273 W HN 0.800 nan 8.180 nan 0.000 0.551 274 F N 3.617 122.833 119.950 -1.224 0.000 2.558 274 F HA -0.055 4.472 4.527 -0.000 0.000 0.298 274 F C 0.595 175.339 175.800 -1.760 0.000 1.119 274 F CA 0.297 57.329 58.000 -1.614 0.000 1.451 274 F CB -0.407 37.527 39.000 -1.775 0.000 1.091 274 F HN 0.290 nan 8.300 nan 0.000 0.563 275 Y N 0.371 119.769 120.300 -1.504 0.000 2.734 275 Y HA 0.494 5.044 4.550 -0.000 0.000 0.278 275 Y C 1.219 176.853 175.900 -0.444 0.000 1.108 275 Y CA -0.875 56.502 58.100 -1.206 0.000 1.211 275 Y CB -0.113 37.622 38.460 -1.208 0.000 1.182 275 Y HN -0.010 nan 8.280 nan 0.000 0.547 276 G N 0.303 109.052 108.800 -0.084 0.000 2.882 276 G HA2 0.682 4.641 3.960 -0.000 0.000 0.164 276 G HA3 0.682 4.641 3.960 -0.000 0.000 0.164 276 G C 0.100 175.164 174.900 0.273 0.000 1.429 276 G CA 0.193 45.478 45.100 0.309 0.000 1.059 276 G HN 0.344 nan 8.290 nan 0.000 0.581 277 A N -2.153 120.769 122.820 0.170 0.000 3.395 277 A HA 0.567 4.887 4.320 -0.000 0.000 0.182 277 A C 1.934 179.528 177.584 0.017 0.000 0.937 277 A CA 1.260 53.335 52.037 0.064 0.000 1.147 277 A CB -0.446 18.568 19.000 0.023 0.000 1.734 277 A HN 1.039 nan 8.150 nan 0.000 0.684 278 T N -0.790 113.734 114.554 -0.049 0.000 2.904 278 T HA 0.031 4.381 4.350 -0.000 0.000 0.267 278 T C 1.669 176.497 174.700 0.213 0.000 1.059 278 T CA 1.631 63.668 62.100 -0.105 0.000 1.137 278 T CB -0.498 68.245 68.868 -0.208 0.000 0.879 278 T HN 0.285 nan 8.240 nan 0.000 0.467 279 L N 0.876 122.222 121.223 0.206 0.000 2.240 279 L HA 0.071 4.411 4.340 -0.000 0.000 0.211 279 L C 2.905 179.944 176.870 0.281 0.000 1.106 279 L CA 0.751 55.740 54.840 0.248 0.000 0.793 279 L CB -0.469 41.690 42.059 0.166 0.000 0.927 279 L HN 0.285 nan 8.230 nan 0.000 0.446 280 S N -0.022 115.830 115.700 0.253 0.000 2.414 280 S HA 0.002 4.472 4.470 -0.000 0.000 0.227 280 S C 2.170 176.972 174.600 0.336 0.000 1.022 280 S CA 0.924 59.287 58.200 0.273 0.000 0.958 280 S CB 0.048 63.344 63.200 0.160 0.000 0.797 280 S HN 0.459 nan 8.310 nan 0.000 0.493 281 A N 1.508 124.528 122.820 0.334 0.000 1.897 281 A HA 0.095 4.415 4.320 -0.000 0.000 0.215 281 A C 2.064 179.991 177.584 0.572 0.000 1.181 281 A CA 0.983 53.289 52.037 0.448 0.000 0.620 281 A CB -0.495 18.774 19.000 0.448 0.000 0.821 281 A HN 0.441 nan 8.150 nan 0.000 0.443 282 M N -1.543 118.400 119.600 0.572 0.000 2.296 282 M HA -0.099 4.380 4.480 -0.000 0.000 0.265 282 M C 2.154 178.789 176.300 0.558 0.000 1.064 282 M CA 1.377 57.043 55.300 0.610 0.000 1.109 282 M CB -0.345 32.537 32.600 0.470 0.000 1.396 282 M HN 0.618 nan 8.290 nan 0.000 0.430 283 H N 0.099 119.380 119.070 0.352 0.000 2.395 283 H HA -0.115 4.441 4.556 -0.000 0.000 0.299 283 H C 1.711 177.247 175.328 0.347 0.000 1.070 283 H CA 1.422 57.640 56.048 0.283 0.000 1.356 283 H CB -0.353 29.543 29.762 0.222 0.000 1.401 283 H HN 0.408 nan 8.280 nan 0.000 0.524 284 F N 0.136 120.266 119.950 0.301 0.000 2.146 284 F HA -0.147 4.380 4.527 -0.000 0.000 0.298 284 F C 2.212 178.158 175.800 0.243 0.000 1.096 284 F CA 1.253 59.390 58.000 0.228 0.000 1.275 284 F CB -0.327 38.892 39.000 0.366 0.000 1.008 284 F HN -0.017 nan 8.300 nan 0.000 0.480 285 V N 1.188 121.205 119.914 0.172 0.000 2.490 285 V HA -0.285 3.835 4.120 -0.000 0.000 0.250 285 V C 2.447 178.622 176.094 0.135 0.000 1.061 285 V CA 2.015 64.355 62.300 0.066 0.000 1.064 285 V CB -0.744 31.193 31.823 0.190 0.000 0.670 285 V HN 0.316 nan 8.190 nan 0.000 0.461 286 R N -0.484 120.181 120.500 0.275 0.000 2.061 286 R HA -0.105 4.235 4.340 -0.000 0.000 0.230 286 R C 2.321 178.701 176.300 0.132 0.000 1.140 286 R CA 1.559 57.815 56.100 0.260 0.000 0.940 286 R CB -0.662 29.832 30.300 0.322 0.000 0.839 286 R HN 0.385 nan 8.270 nan 0.000 0.429 287 V N 2.039 122.014 119.914 0.102 0.000 2.282 287 V HA -0.276 3.844 4.120 -0.000 0.000 0.249 287 V C 2.425 178.479 176.094 -0.065 0.000 1.057 287 V CA 1.696 64.014 62.300 0.030 0.000 1.032 287 V CB -0.532 31.321 31.823 0.050 0.000 0.645 287 V HN 0.367 nan 8.190 nan 0.000 0.447 288 L N 0.028 121.112 121.223 -0.230 0.000 2.012 288 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 288 L C 2.461 179.354 176.870 0.038 0.000 1.073 288 L CA 2.593 57.253 54.840 -0.299 0.000 0.748 288 L CB -0.556 41.056 42.059 -0.745 0.000 0.891 288 L HN 0.455 nan 8.230 nan 0.000 0.431 289 D N 0.065 120.558 120.400 0.154 0.000 2.106 289 D HA -0.237 4.403 4.640 -0.000 0.000 0.191 289 D C 1.819 178.133 176.300 0.024 0.000 0.997 289 D CA 1.634 55.722 54.000 0.148 0.000 0.834 289 D CB -0.117 40.716 40.800 0.056 0.000 0.956 289 D HN 0.283 nan 8.370 nan 0.000 0.448 290 N N 0.277 118.988 118.700 0.019 0.000 2.104 290 N HA -0.138 4.602 4.740 -0.000 0.000 0.190 290 N C 1.728 177.229 175.510 -0.014 0.000 1.024 290 N CA 1.499 54.548 53.050 -0.002 0.000 0.853 290 N CB -0.610 37.885 38.487 0.013 0.000 1.008 290 N HN 0.310 nan 8.380 nan 0.000 0.424 291 A N 1.308 124.116 122.820 -0.020 0.000 1.855 291 A HA -0.037 4.283 4.320 -0.000 0.000 0.215 291 A C 1.965 179.537 177.584 -0.019 0.000 1.191 291 A CA 1.565 53.576 52.037 -0.043 0.000 0.613 291 A CB -0.387 18.560 19.000 -0.089 0.000 0.829 291 A HN 0.454 nan 8.150 nan 0.000 0.442 292 I N -3.989 116.599 120.570 0.031 0.000 4.225 292 I HA 0.447 4.617 4.170 -0.000 0.000 0.327 292 I C 0.891 177.058 176.117 0.083 0.000 1.422 292 I CA -0.131 61.205 61.300 0.060 0.000 1.150 292 I CB -0.040 38.004 38.000 0.074 0.000 1.192 292 I HN 0.138 nan 8.210 nan 0.000 0.440 293 G N 0.000 108.809 108.800 0.014 0.000 5.446 293 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 293 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 293 G CA 0.000 44.930 45.100 -0.283 0.000 0.502 293 G HN 0.000 nan 8.290 nan 0.000 0.925