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 3f55_1_C DATA FIRST_RESID 2 DATA SEQUENCE VGVCYGMQGN NLPPVSEVIA LYKKSNITRM RIYDPNQAVL EALRGSNIEL DATA SEQUENCE ILGVPNSDLQ SLTNPSNAKS WVQKNVRGFW SSVRFRYIAV GNEISPVNRG DATA SEQUENCE TAWLAQFVLP AMRNIHDAIR SAGLQDQIKV STAIDLTLVG NSYPPSAGAF DATA SEQUENCE RDDVRSYLNP IIRFLSSIRS PLLANIYPYF TYAGNPRDIS LPYALFTSPS DATA SEQUENCE VVVWDGQRGY KNLFDATLDA LYSALERASG GSLEVVVSES GWPSAGAFAA DATA SEQUENCE TFDNGRTYLS NLIQHVKRGT PKRPKRAIET YLFAMFDENK KQPEVEKHFG DATA SEQUENCE LFFPNKWQKY NLNFS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.962 176.094 -0.220 0.000 1.182 2 V CA 0.000 62.217 62.300 -0.139 0.000 1.235 2 V CB 0.000 31.809 31.823 -0.024 0.000 1.184 3 G N 1.809 110.352 108.800 -0.428 0.000 2.547 3 G HA2 0.698 4.658 3.960 -0.000 0.000 0.291 3 G HA3 0.698 4.658 3.960 -0.000 0.000 0.291 3 G C -1.004 173.892 174.900 -0.007 0.000 1.211 3 G CA -0.655 44.249 45.100 -0.326 0.000 0.950 3 G HN 0.854 nan 8.290 nan 0.000 0.504 4 V N -0.635 119.399 119.914 0.201 0.000 2.733 4 V HA 0.225 4.345 4.120 -0.000 0.000 0.306 4 V C -0.303 175.970 176.094 0.298 0.000 1.084 4 V CA -0.897 61.500 62.300 0.161 0.000 0.905 4 V CB 1.625 33.357 31.823 -0.151 0.000 1.010 4 V HN 0.953 nan 8.190 nan 0.000 0.424 5 C N 4.848 124.325 119.300 0.295 0.000 2.576 5 C HA 0.211 4.671 4.460 -0.000 0.000 0.401 5 C C 0.206 175.394 174.990 0.330 0.000 1.314 5 C CA -0.487 58.715 59.018 0.307 0.000 1.855 5 C CB -0.703 27.345 27.740 0.513 0.000 2.537 5 C HN 0.758 nan 8.230 nan 0.000 0.578 6 Y N 3.562 123.949 120.300 0.146 0.000 2.636 6 Y HA 0.436 4.986 4.550 -0.000 0.000 0.341 6 Y C 0.672 176.725 175.900 0.255 0.000 1.169 6 Y CA -0.845 57.359 58.100 0.174 0.000 1.498 6 Y CB -0.057 38.464 38.460 0.101 0.000 1.362 6 Y HN 0.817 nan 8.280 nan 0.000 0.494 7 G N 4.728 113.862 108.800 0.557 0.000 2.415 7 G HA2 0.365 4.325 3.960 -0.000 0.000 0.269 7 G HA3 0.365 4.325 3.960 -0.000 0.000 0.269 7 G C 0.210 175.328 174.900 0.363 0.000 1.209 7 G CA -0.583 44.779 45.100 0.437 0.000 0.835 7 G HN 0.735 nan 8.290 nan 0.000 0.534 8 M N 0.719 120.432 119.600 0.187 0.000 2.414 8 M HA 0.151 4.631 4.480 -0.000 0.000 0.357 8 M C 0.750 177.115 176.300 0.108 0.000 1.059 8 M CA 0.107 55.471 55.300 0.106 0.000 0.959 8 M CB 0.944 33.486 32.600 -0.096 0.000 1.522 8 M HN 0.475 nan 8.290 nan 0.000 0.551 9 Q N 1.471 121.348 119.800 0.129 0.000 3.181 9 Q HA 0.332 4.671 4.340 -0.000 0.000 0.293 9 Q C 0.195 176.254 176.000 0.099 0.000 1.406 9 Q CA -0.417 55.445 55.803 0.098 0.000 1.026 9 Q CB 0.427 29.220 28.738 0.091 0.000 1.630 9 Q HN 0.381 nan 8.270 nan 0.000 0.553 10 G N 0.529 109.384 108.800 0.092 0.000 2.642 10 G HA2 0.293 4.253 3.960 -0.000 0.000 0.293 10 G HA3 0.293 4.253 3.960 -0.000 0.000 0.293 10 G C -0.109 174.824 174.900 0.054 0.000 1.341 10 G CA -0.842 44.305 45.100 0.078 0.000 0.916 10 G HN 0.466 nan 8.290 nan 0.000 0.474 11 N N -1.217 117.510 118.700 0.044 0.000 2.205 11 N HA 0.060 4.800 4.740 -0.000 0.000 0.201 11 N C 0.409 175.933 175.510 0.024 0.000 1.128 11 N CA -0.104 52.966 53.050 0.033 0.000 0.867 11 N CB 0.410 38.917 38.487 0.034 0.000 0.996 11 N HN 0.379 nan 8.380 nan 0.000 0.503 12 N N 0.453 119.165 118.700 0.019 0.000 2.466 12 N HA 0.140 4.879 4.740 -0.000 0.000 0.272 12 N C -0.931 174.556 175.510 -0.038 0.000 1.455 12 N CA -0.292 52.761 53.050 0.005 0.000 0.875 12 N CB -0.052 38.450 38.487 0.024 0.000 1.372 12 N HN 0.106 nan 8.380 nan 0.000 0.492 13 L N 0.447 121.630 121.223 -0.067 0.000 2.421 13 L HA 0.558 4.898 4.340 -0.000 0.000 0.263 13 L C -1.942 174.810 176.870 -0.197 0.000 1.122 13 L CA -1.846 52.867 54.840 -0.210 0.000 0.804 13 L CB 0.346 42.309 42.059 -0.159 0.000 1.150 13 L HN -0.158 nan 8.230 nan 0.000 0.457 14 P HA 0.184 nan 4.420 nan 0.000 0.271 14 P C -2.448 174.815 177.300 -0.062 0.000 1.218 14 P CA -0.940 62.057 63.100 -0.171 0.000 0.780 14 P CB -0.095 31.481 31.700 -0.206 0.000 0.901 15 P HA -0.127 nan 4.420 nan 0.000 0.264 15 P C 1.043 178.388 177.300 0.074 0.000 1.173 15 P CA 0.315 63.434 63.100 0.032 0.000 0.761 15 P CB 0.285 32.000 31.700 0.026 0.000 0.794 16 V N 2.124 122.104 119.914 0.109 0.000 2.439 16 V HA -0.305 3.815 4.120 -0.000 0.000 0.253 16 V C 2.183 178.345 176.094 0.114 0.000 1.074 16 V CA 2.637 65.040 62.300 0.171 0.000 1.076 16 V CB -1.441 30.453 31.823 0.119 0.000 0.664 16 V HN 0.735 nan 8.190 nan 0.000 0.461 17 S N -0.214 115.524 115.700 0.064 0.000 2.377 17 S HA -0.166 4.304 4.470 -0.000 0.000 0.223 17 S C 1.821 176.442 174.600 0.036 0.000 1.030 17 S CA 1.196 59.419 58.200 0.039 0.000 0.970 17 S CB -0.426 62.792 63.200 0.029 0.000 0.830 17 S HN 0.686 nan 8.310 nan 0.000 0.473 18 E N 0.992 121.215 120.200 0.039 0.000 2.110 18 E HA -0.071 4.279 4.350 -0.000 0.000 0.193 18 E C 2.118 178.748 176.600 0.050 0.000 0.988 18 E CA 1.158 57.581 56.400 0.039 0.000 0.804 18 E CB -0.402 29.318 29.700 0.032 0.000 0.745 18 E HN 0.382 nan 8.360 nan 0.000 0.458 19 V N 1.872 121.821 119.914 0.060 0.000 2.255 19 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 19 V C 2.259 178.402 176.094 0.083 0.000 1.051 19 V CA 1.371 63.717 62.300 0.078 0.000 1.018 19 V CB -0.410 31.387 31.823 -0.044 0.000 0.641 19 V HN 0.303 nan 8.190 nan 0.000 0.445 20 I N 0.609 121.186 120.570 0.011 0.000 2.315 20 I HA -0.264 3.906 4.170 -0.000 0.000 0.251 20 I C 2.643 178.780 176.117 0.035 0.000 1.125 20 I CA 1.948 63.226 61.300 -0.036 0.000 1.392 20 I CB -1.813 36.145 38.000 -0.070 0.000 1.065 20 I HN 0.331 nan 8.210 nan 0.000 0.424 21 A N 1.154 123.993 122.820 0.031 0.000 1.835 21 A HA -0.216 4.104 4.320 -0.000 0.000 0.215 21 A C 2.301 179.897 177.584 0.021 0.000 1.199 21 A CA 1.485 53.538 52.037 0.026 0.000 0.615 21 A CB -1.165 17.851 19.000 0.027 0.000 0.838 21 A HN 0.353 nan 8.150 nan 0.000 0.444 22 L N -1.466 119.759 121.223 0.004 0.000 2.197 22 L HA -0.211 4.129 4.340 -0.000 0.000 0.215 22 L C 2.110 178.870 176.870 -0.184 0.000 1.095 22 L CA 1.780 56.570 54.840 -0.084 0.000 0.764 22 L CB -0.939 41.033 42.059 -0.145 0.000 0.897 22 L HN 0.516 nan 8.230 nan 0.000 0.436 23 Y N -0.156 120.002 120.300 -0.236 0.000 2.109 23 Y HA -0.253 4.297 4.550 -0.000 0.000 0.281 23 Y C 2.737 178.537 175.900 -0.167 0.000 1.113 23 Y CA 2.168 60.112 58.100 -0.261 0.000 1.098 23 Y CB -0.368 37.945 38.460 -0.246 0.000 0.996 23 Y HN 0.056 nan 8.280 nan 0.000 0.485 24 K N 0.589 121.033 120.400 0.075 0.000 2.127 24 K HA -0.298 4.022 4.320 -0.000 0.000 0.208 24 K C 2.130 178.733 176.600 0.005 0.000 1.047 24 K CA 2.011 58.310 56.287 0.021 0.000 0.927 24 K CB -0.149 32.356 32.500 0.008 0.000 0.716 24 K HN 0.168 nan 8.250 nan 0.000 0.450 25 K N -0.487 119.914 120.400 0.000 0.000 2.103 25 K HA -0.015 4.305 4.320 -0.000 0.000 0.204 25 K C 1.382 177.990 176.600 0.013 0.000 1.052 25 K CA 1.469 57.760 56.287 0.006 0.000 0.945 25 K CB 0.133 32.639 32.500 0.011 0.000 0.722 25 K HN -0.041 nan 8.250 nan 0.000 0.443 26 S N 1.122 116.818 115.700 -0.007 0.000 2.593 26 S HA 0.088 4.558 4.470 -0.000 0.000 0.217 26 S C -0.068 174.587 174.600 0.093 0.000 0.966 26 S CA 0.096 58.336 58.200 0.066 0.000 0.914 26 S CB -0.064 63.164 63.200 0.046 0.000 0.776 26 S HN 0.409 nan 8.310 nan 0.000 0.523 27 N N 0.277 118.989 118.700 0.019 0.000 2.901 27 N HA -0.141 4.599 4.740 -0.000 0.000 0.248 27 N C -0.652 174.839 175.510 -0.031 0.000 1.044 27 N CA 0.470 53.537 53.050 0.028 0.000 0.847 27 N CB -1.479 37.065 38.487 0.095 0.000 1.127 27 N HN 0.410 nan 8.380 nan 0.000 0.562 28 I N 1.932 122.412 120.570 -0.150 0.000 2.308 28 I HA 0.051 4.221 4.170 -0.000 0.000 0.293 28 I C 1.690 177.802 176.117 -0.008 0.000 1.078 28 I CA 0.170 61.346 61.300 -0.208 0.000 1.292 28 I CB 0.740 38.454 38.000 -0.477 0.000 1.423 28 I HN 0.072 nan 8.210 nan 0.000 0.493 29 T N 2.513 117.050 114.554 -0.028 0.000 3.144 29 T HA 0.266 4.616 4.350 -0.000 0.000 0.249 29 T C 0.679 175.373 174.700 -0.010 0.000 1.089 29 T CA -0.152 61.937 62.100 -0.018 0.000 0.989 29 T CB -0.053 68.796 68.868 -0.032 0.000 0.992 29 T HN 0.481 nan 8.240 nan 0.000 0.540 30 R N 0.539 121.051 120.500 0.020 0.000 2.533 30 R HA 0.607 4.947 4.340 -0.000 0.000 0.288 30 R C -1.253 175.187 176.300 0.232 0.000 1.039 30 R CA -0.438 55.718 56.100 0.092 0.000 0.909 30 R CB 2.222 32.505 30.300 -0.029 0.000 1.195 30 R HN 0.303 nan 8.270 nan 0.000 0.438 31 M N 2.317 122.041 119.600 0.206 0.000 2.662 31 M HA 0.562 5.042 4.480 -0.000 0.000 0.310 31 M C -1.368 174.982 176.300 0.083 0.000 1.204 31 M CA -0.784 54.593 55.300 0.129 0.000 0.891 31 M CB 2.394 34.839 32.600 -0.258 0.000 1.732 31 M HN 0.570 nan 8.290 nan 0.000 0.467 32 R N 5.002 125.506 120.500 0.006 0.000 2.502 32 R HA 0.569 4.909 4.340 -0.000 0.000 0.298 32 R C -1.422 174.714 176.300 -0.274 0.000 1.018 32 R CA -0.485 55.487 56.100 -0.213 0.000 0.899 32 R CB 1.148 31.215 30.300 -0.389 0.000 1.181 32 R HN 0.888 nan 8.270 nan 0.000 0.444 33 I N 0.412 120.823 120.570 -0.265 0.000 2.947 33 I HA 0.403 4.573 4.170 -0.000 0.000 0.314 33 I C -0.601 175.286 176.117 -0.384 0.000 1.028 33 I CA -0.970 60.174 61.300 -0.261 0.000 1.077 33 I CB 1.375 39.314 38.000 -0.101 0.000 1.274 33 I HN 0.602 nan 8.210 nan 0.000 0.485 34 Y N 0.390 120.717 120.300 0.045 0.000 2.467 34 Y HA 0.260 4.810 4.550 -0.000 0.000 0.250 34 Y C -0.120 175.824 175.900 0.073 0.000 1.155 34 Y CA -0.579 57.555 58.100 0.057 0.000 1.249 34 Y CB 0.221 38.714 38.460 0.054 0.000 1.146 34 Y HN 0.612 nan 8.280 nan 0.000 0.524 35 D N -1.553 118.953 120.400 0.177 0.000 2.706 35 D HA 0.104 4.744 4.640 -0.000 0.000 0.225 35 D C -3.085 173.288 176.300 0.121 0.000 1.241 35 D CA -1.837 52.272 54.000 0.182 0.000 0.784 35 D CB 2.277 43.166 40.800 0.149 0.000 1.521 35 D HN -0.210 nan 8.370 nan 0.000 0.461 36 P HA -0.018 nan 4.420 nan 0.000 0.237 36 P C 0.034 177.307 177.300 -0.046 0.000 1.701 36 P CA -0.279 62.811 63.100 -0.017 0.000 0.955 36 P CB -0.467 31.112 31.700 -0.201 0.000 1.937 37 N N 2.401 121.079 118.700 -0.037 0.000 2.418 37 N HA -0.069 4.671 4.740 -0.000 0.000 0.277 37 N C 1.221 176.672 175.510 -0.098 0.000 1.317 37 N CA 0.205 53.223 53.050 -0.054 0.000 0.922 37 N CB 0.636 39.078 38.487 -0.074 0.000 1.194 37 N HN 0.151 nan 8.380 nan 0.000 0.485 38 Q N 3.249 123.009 119.800 -0.066 0.000 2.152 38 Q HA -0.181 4.158 4.340 -0.000 0.000 0.206 38 Q C 1.786 177.739 176.000 -0.078 0.000 0.985 38 Q CA 1.701 57.465 55.803 -0.066 0.000 0.863 38 Q CB -0.594 28.166 28.738 0.036 0.000 0.904 38 Q HN 0.778 nan 8.270 nan 0.000 0.422 39 A N 0.418 123.213 122.820 -0.042 0.000 1.892 39 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 39 A C 2.463 180.016 177.584 -0.051 0.000 1.188 39 A CA 1.945 53.967 52.037 -0.024 0.000 0.631 39 A CB -0.768 18.228 19.000 -0.007 0.000 0.822 39 A HN 0.233 nan 8.150 nan 0.000 0.447 40 V N -0.122 119.745 119.914 -0.079 0.000 2.453 40 V HA -0.197 3.923 4.120 -0.000 0.000 0.247 40 V C 2.521 178.504 176.094 -0.185 0.000 1.048 40 V CA 1.703 63.955 62.300 -0.079 0.000 1.049 40 V CB -0.684 31.095 31.823 -0.074 0.000 0.672 40 V HN 0.544 nan 8.190 nan 0.000 0.457 41 L N -0.512 120.515 121.223 -0.327 0.000 2.093 41 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 41 L C 2.752 179.274 176.870 -0.579 0.000 1.085 41 L CA 1.277 55.746 54.840 -0.620 0.000 0.755 41 L CB -0.555 40.836 42.059 -1.115 0.000 0.904 41 L HN 0.327 nan 8.230 nan 0.000 0.435 42 E N 0.325 120.327 120.200 -0.330 0.000 2.051 42 E HA -0.210 4.140 4.350 -0.000 0.000 0.192 42 E C 2.323 178.904 176.600 -0.032 0.000 0.991 42 E CA 1.406 57.796 56.400 -0.016 0.000 0.799 42 E CB -0.244 29.503 29.700 0.079 0.000 0.748 42 E HN 0.455 nan 8.360 nan 0.000 0.449 43 A N 1.149 123.933 122.820 -0.060 0.000 1.978 43 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 43 A C 2.270 179.808 177.584 -0.076 0.000 1.170 43 A CA 1.134 53.145 52.037 -0.044 0.000 0.636 43 A CB -0.650 18.335 19.000 -0.025 0.000 0.810 43 A HN 0.180 nan 8.150 nan 0.000 0.448 44 L N -0.660 120.483 121.223 -0.133 0.000 2.552 44 L HA 0.024 4.363 4.340 -0.000 0.000 0.227 44 L C 0.836 177.624 176.870 -0.137 0.000 1.146 44 L CA -0.201 54.539 54.840 -0.167 0.000 0.858 44 L CB -0.184 41.728 42.059 -0.246 0.000 0.969 44 L HN 0.242 nan 8.230 nan 0.000 0.451 45 R N 0.816 121.271 120.500 -0.075 0.000 2.486 45 R HA 0.045 4.384 4.340 -0.000 0.000 0.303 45 R C 1.176 177.454 176.300 -0.037 0.000 0.958 45 R CA 0.814 56.903 56.100 -0.019 0.000 1.077 45 R CB -0.197 30.138 30.300 0.060 0.000 0.921 45 R HN 0.336 nan 8.270 nan 0.000 0.406 46 G N 1.984 110.752 108.800 -0.053 0.000 2.225 46 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.267 46 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.267 46 G C 0.638 175.501 174.900 -0.062 0.000 1.024 46 G CA 0.749 45.819 45.100 -0.051 0.000 0.784 46 G HN 0.703 nan 8.290 nan 0.000 0.507 47 S N -0.747 114.901 115.700 -0.088 0.000 2.535 47 S HA 0.133 4.603 4.470 -0.000 0.000 0.214 47 S C 1.393 175.939 174.600 -0.089 0.000 0.980 47 S CA 0.888 59.039 58.200 -0.083 0.000 0.907 47 S CB -0.092 63.049 63.200 -0.099 0.000 0.790 47 S HN 0.797 nan 8.310 nan 0.000 0.510 48 N N 0.513 119.147 118.700 -0.110 0.000 2.863 48 N HA -0.135 4.605 4.740 -0.000 0.000 0.245 48 N C -0.663 174.779 175.510 -0.113 0.000 1.001 48 N CA 1.050 54.035 53.050 -0.109 0.000 0.901 48 N CB -1.601 36.841 38.487 -0.076 0.000 1.124 48 N HN 0.535 nan 8.380 nan 0.000 0.582 49 I N 2.613 123.105 120.570 -0.130 0.000 2.406 49 I HA 0.000 4.170 4.170 -0.000 0.000 0.293 49 I C 1.046 177.079 176.117 -0.139 0.000 1.101 49 I CA 0.278 61.504 61.300 -0.125 0.000 1.334 49 I CB 0.202 38.099 38.000 -0.172 0.000 1.421 49 I HN -0.077 nan 8.210 nan 0.000 0.513 50 E N 5.485 125.632 120.200 -0.089 0.000 2.467 50 E HA 0.111 4.461 4.350 -0.000 0.000 0.264 50 E C -0.657 175.922 176.600 -0.035 0.000 1.020 50 E CA 0.078 56.433 56.400 -0.074 0.000 0.945 50 E CB 1.048 30.735 29.700 -0.021 0.000 0.942 50 E HN 0.290 nan 8.360 nan 0.000 0.449 51 L N 2.821 124.015 121.223 -0.048 0.000 2.422 51 L HA 0.437 4.777 4.340 -0.000 0.000 0.264 51 L C -1.378 175.528 176.870 0.059 0.000 0.984 51 L CA -0.334 54.496 54.840 -0.016 0.000 0.819 51 L CB 1.709 43.703 42.059 -0.109 0.000 1.330 51 L HN 0.462 nan 8.230 nan 0.000 0.410 52 I N 5.341 125.916 120.570 0.008 0.000 2.307 52 I HA 0.288 4.457 4.170 -0.000 0.000 0.289 52 I C -0.897 175.234 176.117 0.024 0.000 1.021 52 I CA -0.628 60.684 61.300 0.020 0.000 1.224 52 I CB 1.536 39.417 38.000 -0.197 0.000 1.376 52 I HN 0.480 nan 8.210 nan 0.000 0.470 53 L N 7.561 128.869 121.223 0.142 0.000 2.265 53 L HA 0.624 4.964 4.340 -0.000 0.000 0.288 53 L C 0.362 177.344 176.870 0.187 0.000 1.058 53 L CA 0.208 55.150 54.840 0.169 0.000 0.809 53 L CB 1.034 43.233 42.059 0.232 0.000 1.179 53 L HN 0.521 nan 8.230 nan 0.000 0.429 54 G N 4.165 113.060 108.800 0.158 0.000 2.437 54 G HA2 0.552 4.512 3.960 -0.000 0.000 0.319 54 G HA3 0.552 4.512 3.960 -0.000 0.000 0.319 54 G C -1.256 173.784 174.900 0.234 0.000 1.158 54 G CA -0.579 44.623 45.100 0.171 0.000 0.899 54 G HN 0.475 nan 8.290 nan 0.000 0.502 55 V N 2.916 122.880 119.914 0.084 0.000 2.347 55 V HA 0.255 4.375 4.120 -0.000 0.000 0.280 55 V C -1.954 174.138 176.094 -0.005 0.000 1.021 55 V CA -1.397 60.864 62.300 -0.066 0.000 0.847 55 V CB 1.622 33.240 31.823 -0.341 0.000 0.990 55 V HN 0.544 nan 8.190 nan 0.000 0.444 56 P HA 0.110 nan 4.420 nan 0.000 0.266 56 P C 0.649 177.940 177.300 -0.014 0.000 1.195 56 P CA 0.042 63.168 63.100 0.042 0.000 0.768 56 P CB 0.499 32.241 31.700 0.070 0.000 0.838 57 N N 0.651 119.340 118.700 -0.018 0.000 2.258 57 N HA -0.114 4.626 4.740 -0.000 0.000 0.187 57 N C 1.104 176.603 175.510 -0.017 0.000 1.012 57 N CA 1.306 54.331 53.050 -0.042 0.000 0.870 57 N CB -0.499 37.940 38.487 -0.080 0.000 0.977 57 N HN 0.324 nan 8.380 nan 0.000 0.434 58 S N 0.283 115.989 115.700 0.011 0.000 2.607 58 S HA 0.015 4.485 4.470 -0.000 0.000 0.224 58 S C 0.720 175.314 174.600 -0.009 0.000 0.969 58 S CA 0.429 58.652 58.200 0.038 0.000 0.927 58 S CB 0.216 63.450 63.200 0.058 0.000 0.772 58 S HN 0.306 nan 8.310 nan 0.000 0.533 59 D N 0.531 120.898 120.400 -0.054 0.000 2.449 59 D HA 0.234 4.874 4.640 -0.000 0.000 0.210 59 D C 1.657 177.844 176.300 -0.189 0.000 1.094 59 D CA -0.007 53.926 54.000 -0.111 0.000 0.846 59 D CB 0.161 40.887 40.800 -0.123 0.000 1.003 59 D HN 0.291 nan 8.370 nan 0.000 0.504 60 L N 1.070 122.199 121.223 -0.157 0.000 1.990 60 L HA -0.261 4.079 4.340 -0.000 0.000 0.213 60 L C 2.714 179.420 176.870 -0.273 0.000 1.072 60 L CA 1.567 56.312 54.840 -0.158 0.000 0.755 60 L CB -0.458 41.590 42.059 -0.018 0.000 0.889 60 L HN 0.046 nan 8.230 nan 0.000 0.432 61 Q N -0.439 119.075 119.800 -0.477 0.000 2.096 61 Q HA -0.269 4.071 4.340 -0.000 0.000 0.204 61 Q C 2.379 178.105 176.000 -0.456 0.000 0.982 61 Q CA 2.260 57.522 55.803 -0.901 0.000 0.850 61 Q CB -0.109 28.020 28.738 -1.015 0.000 0.901 61 Q HN 0.419 nan 8.270 nan 0.000 0.422 62 S N -0.310 115.220 115.700 -0.285 0.000 2.370 62 S HA -0.128 4.342 4.470 -0.000 0.000 0.226 62 S C 1.606 176.110 174.600 -0.159 0.000 1.033 62 S CA 1.004 59.098 58.200 -0.176 0.000 1.011 62 S CB -0.118 63.015 63.200 -0.112 0.000 0.852 62 S HN 0.426 nan 8.310 nan 0.000 0.457 63 L N 2.258 123.363 121.223 -0.197 0.000 2.610 63 L HA 0.146 4.486 4.340 -0.000 0.000 0.232 63 L C 2.360 179.149 176.870 -0.136 0.000 1.149 63 L CA 1.388 56.122 54.840 -0.177 0.000 0.872 63 L CB -1.185 40.707 42.059 -0.279 0.000 0.992 63 L HN 0.611 nan 8.230 nan 0.000 0.447 64 T N -4.237 110.230 114.554 -0.146 0.000 3.148 64 T HA -0.014 4.336 4.350 -0.000 0.000 0.253 64 T C 0.927 175.591 174.700 -0.060 0.000 1.134 64 T CA -0.091 61.957 62.100 -0.087 0.000 1.051 64 T CB -0.397 68.432 68.868 -0.065 0.000 0.959 64 T HN 0.192 nan 8.240 nan 0.000 0.525 65 N N 1.835 120.495 118.700 -0.067 0.000 2.437 65 N HA 0.267 5.006 4.740 -0.000 0.000 0.259 65 N C -2.228 173.268 175.510 -0.023 0.000 0.983 65 N CA -2.137 50.890 53.050 -0.039 0.000 0.937 65 N CB 2.180 40.642 38.487 -0.042 0.000 1.122 65 N HN -0.095 nan 8.380 nan 0.000 0.499 66 P HA -0.219 nan 4.420 nan 0.000 0.219 66 P C 1.444 178.750 177.300 0.011 0.000 1.158 66 P CA 1.403 64.505 63.100 0.003 0.000 0.895 66 P CB 0.315 32.019 31.700 0.005 0.000 0.792 67 S N -1.517 114.188 115.700 0.008 0.000 2.356 67 S HA -0.174 4.296 4.470 -0.000 0.000 0.223 67 S C 1.827 176.444 174.600 0.028 0.000 1.032 67 S CA 1.642 59.851 58.200 0.015 0.000 1.005 67 S CB -0.990 62.216 63.200 0.009 0.000 0.867 67 S HN 0.080 nan 8.310 nan 0.000 0.449 68 N N 1.714 120.427 118.700 0.021 0.000 2.244 68 N HA 0.080 4.820 4.740 -0.000 0.000 0.183 68 N C 1.818 177.378 175.510 0.083 0.000 1.016 68 N CA 1.169 54.244 53.050 0.043 0.000 0.866 68 N CB -0.877 37.615 38.487 0.008 0.000 0.980 68 N HN 0.495 nan 8.380 nan 0.000 0.430 69 A N 1.913 124.763 122.820 0.049 0.000 1.858 69 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 69 A C 2.083 179.747 177.584 0.133 0.000 1.190 69 A CA 1.366 53.448 52.037 0.075 0.000 0.617 69 A CB -0.448 18.569 19.000 0.028 0.000 0.827 69 A HN 0.197 nan 8.150 nan 0.000 0.443 70 K N -0.440 120.009 120.400 0.083 0.000 2.113 70 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 70 K C 2.355 179.005 176.600 0.084 0.000 1.047 70 K CA 1.571 57.900 56.287 0.070 0.000 0.928 70 K CB -0.277 32.246 32.500 0.038 0.000 0.716 70 K HN 0.441 nan 8.250 nan 0.000 0.446 71 S N -0.298 115.460 115.700 0.097 0.000 2.436 71 S HA -0.116 4.354 4.470 -0.000 0.000 0.228 71 S C 1.468 176.148 174.600 0.134 0.000 1.014 71 S CA 0.410 58.664 58.200 0.091 0.000 0.950 71 S CB -0.138 63.109 63.200 0.079 0.000 0.784 71 S HN 0.480 nan 8.310 nan 0.000 0.504 72 W N 1.284 122.583 121.300 -0.002 0.000 2.418 72 W HA 0.013 4.673 4.660 -0.000 0.000 0.292 72 W C 1.934 178.450 176.519 -0.005 0.000 1.213 72 W CA 0.848 58.193 57.345 0.001 0.000 1.283 72 W CB -0.389 29.068 29.460 -0.004 0.000 1.119 72 W HN 0.029 nan 8.180 nan 0.000 0.542 73 V N 0.412 120.470 119.914 0.241 0.000 2.358 73 V HA -0.305 3.815 4.120 -0.000 0.000 0.246 73 V C 2.284 178.363 176.094 -0.026 0.000 1.047 73 V CA 2.206 64.562 62.300 0.094 0.000 1.035 73 V CB -0.931 30.971 31.823 0.131 0.000 0.658 73 V HN 0.121 nan 8.190 nan 0.000 0.452 74 Q N 0.420 120.220 119.800 -0.000 0.000 2.084 74 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 74 Q C 2.260 178.226 176.000 -0.057 0.000 0.978 74 Q CA 2.060 57.848 55.803 -0.024 0.000 0.844 74 Q CB -0.350 28.382 28.738 -0.010 0.000 0.898 74 Q HN 0.620 nan 8.270 nan 0.000 0.426 75 K N -0.994 119.358 120.400 -0.081 0.000 2.137 75 K HA -0.019 4.301 4.320 -0.000 0.000 0.202 75 K C 1.022 177.559 176.600 -0.105 0.000 1.052 75 K CA 1.183 57.413 56.287 -0.094 0.000 0.961 75 K CB 0.167 32.614 32.500 -0.088 0.000 0.741 75 K HN 0.181 nan 8.250 nan 0.000 0.452 76 N N -0.203 118.313 118.700 -0.307 0.000 2.322 76 N HA -0.002 4.738 4.740 -0.000 0.000 0.181 76 N C 1.271 176.614 175.510 -0.278 0.000 1.088 76 N CA 0.479 53.312 53.050 -0.362 0.000 0.885 76 N CB 1.134 39.015 38.487 -1.010 0.000 1.013 76 N HN 0.007 nan 8.380 nan 0.000 0.472 77 V N 0.035 119.767 119.914 -0.303 0.000 3.219 77 V HA 0.144 4.264 4.120 -0.000 0.000 0.240 77 V C 2.008 178.125 176.094 0.037 0.000 1.222 77 V CA 0.411 62.464 62.300 -0.412 0.000 1.181 77 V CB 0.435 32.014 31.823 -0.407 0.000 0.941 77 V HN -0.032 nan 8.190 nan 0.000 0.471 78 R N 1.359 121.897 120.500 0.062 0.000 2.200 78 R HA 0.101 4.440 4.340 -0.000 0.000 0.208 78 R C 2.041 178.407 176.300 0.110 0.000 1.033 78 R CA 1.247 57.420 56.100 0.121 0.000 1.000 78 R CB -0.707 29.596 30.300 0.005 0.000 0.906 78 R HN 0.442 nan 8.270 nan 0.000 0.462 79 G N -0.867 107.950 108.800 0.027 0.000 2.404 79 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.215 79 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.215 79 G C 0.599 175.357 174.900 -0.236 0.000 1.174 79 G CA 0.498 45.480 45.100 -0.197 0.000 0.780 79 G HN 0.333 nan 8.290 nan 0.000 0.537 80 F N -1.143 118.950 119.950 0.238 0.000 2.750 80 F HA 0.341 4.868 4.527 -0.000 0.000 0.297 80 F C 1.440 177.430 175.800 0.316 0.000 1.138 80 F CA -1.646 56.489 58.000 0.224 0.000 1.346 80 F CB 0.080 39.189 39.000 0.181 0.000 0.965 80 F HN 0.219 nan 8.300 nan 0.000 0.514 81 W N 1.679 123.165 121.300 0.311 0.000 2.317 81 W HA -0.284 4.376 4.660 -0.000 0.000 0.318 81 W C 2.285 178.912 176.519 0.181 0.000 1.227 81 W CA 2.646 60.179 57.345 0.313 0.000 1.269 81 W CB -0.122 29.431 29.460 0.155 0.000 1.155 81 W HN 0.126 nan 8.180 nan 0.000 0.484 82 S N -2.073 113.824 115.700 0.328 0.000 2.539 82 S HA 0.104 4.574 4.470 -0.000 0.000 0.221 82 S C 1.504 176.090 174.600 -0.024 0.000 0.987 82 S CA 0.411 58.611 58.200 -0.001 0.000 0.929 82 S CB 0.055 63.576 63.200 0.534 0.000 0.832 82 S HN 0.180 nan 8.310 nan 0.000 0.492 83 S N 0.597 116.317 115.700 0.033 0.000 2.458 83 S HA 0.292 4.762 4.470 -0.000 0.000 0.223 83 S C 0.388 174.922 174.600 -0.109 0.000 1.019 83 S CA 0.038 58.236 58.200 -0.004 0.000 0.937 83 S CB -0.003 63.241 63.200 0.073 0.000 0.788 83 S HN 0.333 nan 8.310 nan 0.000 0.511 84 V N 3.495 123.280 119.914 -0.216 0.000 2.495 84 V HA 0.507 4.627 4.120 -0.000 0.000 0.298 84 V C -0.327 175.373 176.094 -0.657 0.000 1.031 84 V CA -0.945 61.068 62.300 -0.478 0.000 0.871 84 V CB 1.759 33.151 31.823 -0.718 0.000 0.988 84 V HN 0.202 nan 8.190 nan 0.000 0.432 85 R N 4.155 124.344 120.500 -0.518 0.000 3.247 85 R HA 0.226 4.566 4.340 -0.000 0.000 0.212 85 R C -0.784 175.269 176.300 -0.412 0.000 1.604 85 R CA -0.052 55.797 56.100 -0.419 0.000 1.279 85 R CB -0.525 29.614 30.300 -0.269 0.000 1.277 85 R HN 0.417 nan 8.270 nan 0.000 0.669 86 F N 1.147 120.971 119.950 -0.210 0.000 2.538 86 F HA 0.095 4.622 4.527 -0.000 0.000 0.371 86 F C 1.900 177.594 175.800 -0.176 0.000 1.087 86 F CA 0.147 58.057 58.000 -0.149 0.000 1.250 86 F CB 0.686 39.621 39.000 -0.109 0.000 1.110 86 F HN 0.261 nan 8.300 nan 0.000 0.570 87 R N 1.488 121.993 120.500 0.008 0.000 2.215 87 R HA 0.221 4.561 4.340 -0.000 0.000 0.190 87 R C -0.962 175.080 176.300 -0.429 0.000 0.968 87 R CA 0.338 56.274 56.100 -0.274 0.000 1.122 87 R CB 0.489 30.591 30.300 -0.330 0.000 1.151 87 R HN 0.580 nan 8.270 nan 0.000 0.582 88 Y N -0.460 119.910 120.300 0.117 0.000 2.571 88 Y HA 0.464 5.013 4.550 -0.000 0.000 0.341 88 Y C -0.751 175.210 175.900 0.102 0.000 1.076 88 Y CA -1.002 57.156 58.100 0.097 0.000 1.029 88 Y CB 1.802 40.299 38.460 0.061 0.000 1.308 88 Y HN -0.130 nan 8.280 nan 0.000 0.461 89 I N 2.380 123.116 120.570 0.277 0.000 2.390 89 I HA 0.520 4.690 4.170 -0.000 0.000 0.283 89 I C -0.405 175.806 176.117 0.156 0.000 1.016 89 I CA -0.891 60.538 61.300 0.214 0.000 1.151 89 I CB 1.303 39.434 38.000 0.218 0.000 1.293 89 I HN 0.758 nan 8.210 nan 0.000 0.458 90 A N 7.122 130.012 122.820 0.116 0.000 2.415 90 A HA 0.441 4.761 4.320 -0.000 0.000 0.309 90 A C -0.024 177.581 177.584 0.034 0.000 1.356 90 A CA -0.305 51.767 52.037 0.059 0.000 0.998 90 A CB -0.005 19.015 19.000 0.033 0.000 1.145 90 A HN 0.491 nan 8.150 nan 0.000 0.545 91 V N 3.401 123.318 119.914 0.005 0.000 2.370 91 V HA 0.534 4.654 4.120 -0.000 0.000 0.257 91 V C 1.010 177.082 176.094 -0.036 0.000 1.064 91 V CA 1.058 63.326 62.300 -0.054 0.000 0.975 91 V CB -0.706 31.074 31.823 -0.071 0.000 1.067 91 V HN 1.702 nan 8.190 nan 0.000 0.485 92 G N 4.383 113.163 108.800 -0.034 0.000 2.690 92 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.686 92 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.686 92 G C -0.862 174.039 174.900 0.001 0.000 1.277 92 G CA -0.256 44.830 45.100 -0.023 0.000 0.799 92 G HN 1.093 nan 8.290 nan 0.000 0.613 93 N N 0.380 119.071 118.700 -0.014 0.000 2.478 93 N HA 0.480 5.220 4.740 -0.000 0.000 0.291 93 N C 0.222 175.698 175.510 -0.057 0.000 1.090 93 N CA 0.275 53.321 53.050 -0.006 0.000 0.911 93 N CB 1.021 39.527 38.487 0.031 0.000 1.546 93 N HN 0.950 nan 8.380 nan 0.000 0.500 94 E N 1.689 121.858 120.200 -0.051 0.000 2.476 94 E HA -0.193 4.157 4.350 -0.000 0.000 0.251 94 E C -0.368 176.158 176.600 -0.123 0.000 1.130 94 E CA 0.427 56.778 56.400 -0.082 0.000 0.736 94 E CB -0.885 28.748 29.700 -0.112 0.000 1.298 94 E HN 0.486 nan 8.360 nan 0.000 0.400 95 I N 1.006 121.509 120.570 -0.110 0.000 2.575 95 I HA 0.187 4.357 4.170 -0.000 0.000 0.285 95 I C 0.787 176.732 176.117 -0.287 0.000 1.085 95 I CA 0.453 61.634 61.300 -0.199 0.000 1.403 95 I CB 1.467 39.387 38.000 -0.134 0.000 1.409 95 I HN 0.075 nan 8.210 nan 0.000 0.557 96 S N 7.417 122.858 115.700 -0.432 0.000 2.546 96 S HA 0.527 4.997 4.470 -0.000 0.000 0.272 96 S C -2.154 172.101 174.600 -0.575 0.000 1.140 96 S CA -1.065 56.844 58.200 -0.485 0.000 0.920 96 S CB 2.266 65.301 63.200 -0.275 0.000 1.083 96 S HN 0.440 nan 8.310 nan 0.000 0.476 97 P HA 0.075 nan 4.420 nan 0.000 0.245 97 P C 1.024 178.167 177.300 -0.261 0.000 1.212 97 P CA 0.590 63.410 63.100 -0.467 0.000 0.774 97 P CB -0.005 31.459 31.700 -0.395 0.000 0.999 98 V N -4.818 114.962 119.914 -0.223 0.000 3.371 98 V HA 0.316 4.436 4.120 -0.000 0.000 0.246 98 V C 0.470 176.490 176.094 -0.123 0.000 1.303 98 V CA -0.098 62.119 62.300 -0.138 0.000 1.156 98 V CB -1.057 30.707 31.823 -0.098 0.000 0.929 98 V HN -0.137 nan 8.190 nan 0.000 0.459 99 N N 2.416 121.024 118.700 -0.153 0.000 2.454 99 N HA 0.140 4.880 4.740 -0.000 0.000 0.260 99 N C 1.083 176.527 175.510 -0.111 0.000 1.218 99 N CA 0.634 53.608 53.050 -0.127 0.000 0.904 99 N CB 1.057 39.455 38.487 -0.149 0.000 1.065 99 N HN 0.493 nan 8.380 nan 0.000 0.462 100 R N 2.387 122.856 120.500 -0.052 0.000 2.096 100 R HA -0.167 4.173 4.340 -0.000 0.000 0.240 100 R C 1.797 178.134 176.300 0.060 0.000 1.139 100 R CA 2.067 58.177 56.100 0.016 0.000 0.952 100 R CB -0.665 29.651 30.300 0.026 0.000 0.854 100 R HN 0.708 nan 8.270 nan 0.000 0.436 101 G N -1.274 107.525 108.800 -0.002 0.000 2.462 101 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.220 101 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.220 101 G C 1.136 175.905 174.900 -0.219 0.000 1.121 101 G CA 1.391 46.495 45.100 0.006 0.000 0.758 101 G HN 0.583 nan 8.290 nan 0.000 0.559 102 T N -4.199 110.104 114.554 -0.419 0.000 3.262 102 T HA 0.619 4.969 4.350 -0.000 0.000 0.300 102 T C 1.923 176.165 174.700 -0.764 0.000 0.959 102 T CA 0.956 62.599 62.100 -0.763 0.000 0.936 102 T CB 0.582 69.144 68.868 -0.510 0.000 1.169 102 T HN 0.247 nan 8.240 nan 0.000 0.532 103 A N 2.226 124.722 122.820 -0.540 0.000 1.883 103 A HA 0.004 4.324 4.320 -0.000 0.000 0.217 103 A C 2.036 179.416 177.584 -0.341 0.000 1.186 103 A CA 1.414 53.237 52.037 -0.356 0.000 0.624 103 A CB -1.255 17.661 19.000 -0.140 0.000 0.822 103 A HN 0.880 nan 8.150 nan 0.000 0.444 104 W N -0.759 120.448 121.300 -0.154 0.000 2.848 104 W HA 0.168 4.828 4.660 -0.000 0.000 0.241 104 W C 0.742 177.116 176.519 -0.243 0.000 1.289 104 W CA 0.239 57.485 57.345 -0.165 0.000 1.396 104 W CB -1.008 28.405 29.460 -0.079 0.000 1.138 104 W HN 0.264 nan 8.180 nan 0.000 0.677 105 L N 0.530 121.425 121.223 -0.547 0.000 2.537 105 L HA 0.215 4.555 4.340 -0.000 0.000 0.224 105 L C 2.803 179.399 176.870 -0.458 0.000 1.065 105 L CA 0.685 55.264 54.840 -0.435 0.000 0.860 105 L CB -0.847 40.946 42.059 -0.443 0.000 1.086 105 L HN -0.138 nan 8.230 nan 0.000 0.482 106 A N 1.230 123.780 122.820 -0.451 0.000 1.915 106 A HA -0.330 3.990 4.320 -0.000 0.000 0.220 106 A C 2.180 179.653 177.584 -0.185 0.000 1.198 106 A CA 2.433 54.259 52.037 -0.353 0.000 0.647 106 A CB -0.777 17.899 19.000 -0.540 0.000 0.825 106 A HN 0.656 nan 8.150 nan 0.000 0.456 107 Q N -1.969 117.607 119.800 -0.374 0.000 2.508 107 Q HA -0.121 4.219 4.340 -0.000 0.000 0.214 107 Q C 1.215 177.088 176.000 -0.211 0.000 0.979 107 Q CA 1.477 57.102 55.803 -0.297 0.000 0.911 107 Q CB -0.377 28.151 28.738 -0.349 0.000 0.969 107 Q HN 0.595 nan 8.270 nan 0.000 0.504 108 F N -0.094 119.843 119.950 -0.021 0.000 2.374 108 F HA 0.079 4.606 4.527 -0.000 0.000 0.291 108 F C 2.262 178.023 175.800 -0.065 0.000 1.084 108 F CA -0.419 57.554 58.000 -0.044 0.000 1.413 108 F CB -0.731 38.238 39.000 -0.052 0.000 1.099 108 F HN -0.135 nan 8.300 nan 0.000 0.534 109 V N 0.813 120.803 119.914 0.125 0.000 2.222 109 V HA -0.343 3.777 4.120 -0.000 0.000 0.252 109 V C 2.478 178.528 176.094 -0.074 0.000 1.060 109 V CA 2.128 64.449 62.300 0.036 0.000 1.027 109 V CB -0.948 30.933 31.823 0.096 0.000 0.644 109 V HN 0.279 nan 8.190 nan 0.000 0.448 110 L N 0.976 122.125 121.223 -0.123 0.000 1.970 110 L HA -0.064 4.276 4.340 -0.000 0.000 0.212 110 L C 0.035 176.748 176.870 -0.262 0.000 1.071 110 L CA 2.548 57.230 54.840 -0.264 0.000 0.751 110 L CB -2.133 39.771 42.059 -0.258 0.000 0.889 110 L HN 0.239 nan 8.230 nan 0.000 0.432 111 P HA -0.241 nan 4.420 nan 0.000 0.217 111 P C 1.570 178.804 177.300 -0.111 0.000 1.158 111 P CA 2.409 65.450 63.100 -0.098 0.000 0.887 111 P CB -0.249 31.447 31.700 -0.007 0.000 0.792 112 A N -1.309 121.454 122.820 -0.095 0.000 1.902 112 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 112 A C 2.213 179.720 177.584 -0.128 0.000 1.181 112 A CA 2.098 54.068 52.037 -0.112 0.000 0.623 112 A CB -1.451 17.482 19.000 -0.112 0.000 0.818 112 A HN 0.124 nan 8.150 nan 0.000 0.443 113 M N -1.270 118.221 119.600 -0.182 0.000 2.159 113 M HA -0.150 4.330 4.480 -0.000 0.000 0.263 113 M C 2.423 178.636 176.300 -0.144 0.000 1.063 113 M CA 1.450 56.643 55.300 -0.179 0.000 1.110 113 M CB -0.312 32.093 32.600 -0.325 0.000 1.374 113 M HN 0.363 nan 8.290 nan 0.000 0.411 114 R N 0.106 120.424 120.500 -0.304 0.000 2.073 114 R HA -0.106 4.234 4.340 -0.000 0.000 0.234 114 R C 2.001 178.350 176.300 0.082 0.000 1.134 114 R CA 1.420 57.467 56.100 -0.087 0.000 0.952 114 R CB -0.531 29.687 30.300 -0.138 0.000 0.850 114 R HN 0.389 nan 8.270 nan 0.000 0.433 115 N N 1.066 119.771 118.700 0.009 0.000 2.025 115 N HA -0.160 4.580 4.740 -0.000 0.000 0.194 115 N C 1.894 177.442 175.510 0.064 0.000 1.044 115 N CA 1.351 54.417 53.050 0.028 0.000 0.851 115 N CB -0.400 38.081 38.487 -0.011 0.000 1.036 115 N HN 0.178 nan 8.380 nan 0.000 0.422 116 I N 0.325 120.929 120.570 0.056 0.000 2.248 116 I HA -0.318 3.852 4.170 -0.000 0.000 0.248 116 I C 2.314 178.534 176.117 0.172 0.000 1.107 116 I CA 1.301 62.661 61.300 0.100 0.000 1.373 116 I CB -0.325 37.706 38.000 0.050 0.000 1.055 116 I HN 0.255 nan 8.210 nan 0.000 0.418 117 H N 1.433 120.584 119.070 0.136 0.000 2.293 117 H HA -0.185 4.370 4.556 -0.000 0.000 0.300 117 H C 1.852 177.257 175.328 0.130 0.000 1.082 117 H CA 2.068 58.224 56.048 0.179 0.000 1.308 117 H CB -0.202 29.758 29.762 0.330 0.000 1.375 117 H HN 0.228 nan 8.280 nan 0.000 0.495 118 D N 0.455 120.853 120.400 -0.004 0.000 2.104 118 D HA -0.179 4.461 4.640 -0.000 0.000 0.194 118 D C 2.259 178.518 176.300 -0.069 0.000 0.994 118 D CA 1.503 55.452 54.000 -0.085 0.000 0.830 118 D CB -0.775 40.037 40.800 0.021 0.000 0.959 118 D HN 0.554 nan 8.370 nan 0.000 0.452 119 A N 1.178 123.998 122.820 -0.001 0.000 1.908 119 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 119 A C 2.269 179.855 177.584 0.005 0.000 1.181 119 A CA 0.974 53.021 52.037 0.017 0.000 0.627 119 A CB -0.509 18.529 19.000 0.063 0.000 0.818 119 A HN 0.125 nan 8.150 nan 0.000 0.445 120 I N -0.600 119.974 120.570 0.007 0.000 2.133 120 I HA -0.188 3.982 4.170 -0.000 0.000 0.238 120 I C 2.568 178.661 176.117 -0.040 0.000 1.074 120 I CA 1.809 63.122 61.300 0.020 0.000 1.342 120 I CB -1.157 36.889 38.000 0.076 0.000 1.053 120 I HN 0.447 nan 8.210 nan 0.000 0.404 121 R N 0.607 121.009 120.500 -0.165 0.000 2.103 121 R HA -0.181 4.159 4.340 -0.000 0.000 0.242 121 R C 2.461 178.711 176.300 -0.084 0.000 1.142 121 R CA 2.062 58.063 56.100 -0.165 0.000 0.960 121 R CB -0.060 30.051 30.300 -0.314 0.000 0.858 121 R HN 0.228 nan 8.270 nan 0.000 0.439 122 S N 0.119 115.775 115.700 -0.072 0.000 2.374 122 S HA -0.168 4.302 4.470 -0.000 0.000 0.227 122 S C 1.703 176.273 174.600 -0.051 0.000 1.037 122 S CA 1.375 59.546 58.200 -0.049 0.000 1.024 122 S CB -0.199 62.980 63.200 -0.036 0.000 0.861 122 S HN 0.589 nan 8.310 nan 0.000 0.456 123 A N 0.268 123.059 122.820 -0.049 0.000 2.252 123 A HA 0.452 4.772 4.320 -0.000 0.000 0.207 123 A C 1.641 179.183 177.584 -0.071 0.000 1.194 123 A CA 0.803 52.796 52.037 -0.074 0.000 0.809 123 A CB -1.097 17.862 19.000 -0.069 0.000 0.814 123 A HN 0.863 nan 8.150 nan 0.000 0.482 124 G N -0.808 107.970 108.800 -0.036 0.000 2.212 124 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.267 124 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.267 124 G C 0.411 175.343 174.900 0.055 0.000 1.002 124 G CA 0.748 45.843 45.100 -0.008 0.000 0.729 124 G HN 0.708 nan 8.290 nan 0.000 0.517 125 L N 0.578 121.863 121.223 0.104 0.000 2.978 125 L HA 0.258 4.598 4.340 -0.000 0.000 0.239 125 L C 1.980 178.959 176.870 0.180 0.000 1.293 125 L CA 0.270 55.252 54.840 0.237 0.000 1.085 125 L CB 0.305 42.632 42.059 0.448 0.000 1.432 125 L HN 0.405 nan 8.230 nan 0.000 0.512 126 Q N -1.139 118.733 119.800 0.120 0.000 2.280 126 Q HA -0.006 4.334 4.340 -0.000 0.000 0.202 126 Q C -0.207 175.873 176.000 0.133 0.000 0.903 126 Q CA 0.607 56.491 55.803 0.136 0.000 0.948 126 Q CB 0.263 29.072 28.738 0.117 0.000 1.058 126 Q HN 0.456 nan 8.270 nan 0.000 0.493 127 D N 0.018 120.488 120.400 0.117 0.000 2.479 127 D HA 0.055 4.695 4.640 -0.000 0.000 0.221 127 D C 1.199 177.544 176.300 0.076 0.000 1.104 127 D CA 0.140 54.194 54.000 0.091 0.000 0.849 127 D CB 0.638 41.485 40.800 0.079 0.000 1.072 127 D HN 0.202 nan 8.370 nan 0.000 0.502 128 Q N -0.186 119.671 119.800 0.094 0.000 2.394 128 Q HA 0.310 4.650 4.340 -0.000 0.000 0.218 128 Q C 0.079 176.089 176.000 0.017 0.000 0.907 128 Q CA 0.526 56.357 55.803 0.046 0.000 0.919 128 Q CB 1.567 30.345 28.738 0.066 0.000 1.051 128 Q HN 0.207 nan 8.270 nan 0.000 0.538 129 I N 1.961 122.581 120.570 0.083 0.000 2.382 129 I HA 0.285 4.455 4.170 -0.000 0.000 0.285 129 I C -0.623 175.574 176.117 0.133 0.000 1.007 129 I CA -0.886 60.467 61.300 0.087 0.000 1.142 129 I CB 1.179 39.258 38.000 0.132 0.000 1.289 129 I HN -0.159 nan 8.210 nan 0.000 0.453 130 K N 5.467 125.952 120.400 0.141 0.000 2.172 130 K HA 0.514 4.834 4.320 -0.000 0.000 0.276 130 K C -0.499 176.272 176.600 0.285 0.000 1.013 130 K CA -0.618 55.815 56.287 0.243 0.000 0.913 130 K CB 2.448 35.167 32.500 0.366 0.000 1.055 130 K HN 0.268 nan 8.250 nan 0.000 0.461 131 V N 1.478 121.532 119.914 0.234 0.000 2.481 131 V HA 0.523 4.643 4.120 -0.000 0.000 0.286 131 V C 0.487 176.690 176.094 0.182 0.000 1.042 131 V CA -0.259 62.177 62.300 0.226 0.000 0.928 131 V CB 1.479 33.469 31.823 0.278 0.000 0.986 131 V HN 0.942 nan 8.190 nan 0.000 0.462 132 S N 2.714 118.501 115.700 0.146 0.000 2.671 132 S HA 0.591 5.061 4.470 -0.000 0.000 0.270 132 S C -0.897 173.729 174.600 0.045 0.000 1.166 132 S CA 0.064 58.317 58.200 0.089 0.000 0.868 132 S CB 1.863 65.081 63.200 0.030 0.000 1.190 132 S HN 0.926 nan 8.310 nan 0.000 0.494 133 T N 0.278 114.839 114.554 0.012 0.000 2.906 133 T HA 0.772 5.122 4.350 -0.000 0.000 0.295 133 T C -1.228 173.466 174.700 -0.010 0.000 1.075 133 T CA 0.058 62.158 62.100 0.000 0.000 1.005 133 T CB 1.365 70.230 68.868 -0.005 0.000 1.136 133 T HN 1.305 nan 8.240 nan 0.000 0.498 134 A N 3.793 126.613 122.820 0.001 0.000 2.271 134 A HA 0.748 5.068 4.320 -0.000 0.000 0.317 134 A C -0.058 177.531 177.584 0.007 0.000 1.245 134 A CA -0.833 51.206 52.037 0.003 0.000 0.857 134 A CB -0.132 18.883 19.000 0.024 0.000 1.175 134 A HN 0.933 nan 8.150 nan 0.000 0.512 135 I N 0.406 120.981 120.570 0.008 0.000 2.493 135 I HA 0.689 4.859 4.170 -0.000 0.000 0.298 135 I C -0.353 175.772 176.117 0.013 0.000 0.998 135 I CA -0.929 60.378 61.300 0.012 0.000 1.137 135 I CB 1.898 39.914 38.000 0.027 0.000 1.310 135 I HN 0.659 nan 8.210 nan 0.000 0.445 136 D N 5.486 125.884 120.400 -0.004 0.000 2.398 136 D HA 0.197 4.837 4.640 -0.000 0.000 0.247 136 D C 0.301 176.612 176.300 0.018 0.000 1.227 136 D CA -0.501 53.500 54.000 0.000 0.000 0.980 136 D CB 1.158 41.930 40.800 -0.046 0.000 1.106 136 D HN 0.673 nan 8.370 nan 0.000 0.493 137 L N -0.057 121.178 121.223 0.021 0.000 2.700 137 L HA 0.084 4.424 4.340 -0.000 0.000 0.234 137 L C 1.941 178.828 176.870 0.027 0.000 1.156 137 L CA 0.292 55.151 54.840 0.033 0.000 0.946 137 L CB -0.438 41.630 42.059 0.015 0.000 1.216 137 L HN 0.673 nan 8.230 nan 0.000 0.493 138 T N -2.807 111.749 114.554 0.003 0.000 2.915 138 T HA -0.124 4.226 4.350 -0.000 0.000 0.269 138 T C 1.728 176.442 174.700 0.023 0.000 1.071 138 T CA 0.749 62.843 62.100 -0.010 0.000 1.132 138 T CB -0.230 68.609 68.868 -0.049 0.000 0.878 138 T HN 0.300 nan 8.240 nan 0.000 0.479 139 L N 0.997 122.254 121.223 0.057 0.000 2.265 139 L HA 0.093 4.433 4.340 -0.000 0.000 0.215 139 L C 0.857 177.868 176.870 0.235 0.000 1.117 139 L CA 0.211 55.118 54.840 0.112 0.000 0.782 139 L CB -0.549 41.575 42.059 0.109 0.000 0.914 139 L HN 0.199 nan 8.230 nan 0.000 0.441 140 V N 0.239 120.270 119.914 0.194 0.000 2.530 140 V HA 0.221 4.341 4.120 -0.000 0.000 0.282 140 V C 1.189 177.319 176.094 0.060 0.000 1.048 140 V CA 0.371 62.745 62.300 0.124 0.000 0.997 140 V CB 1.255 33.083 31.823 0.009 0.000 0.987 140 V HN 0.271 nan 8.190 nan 0.000 0.477 141 G N 3.281 112.108 108.800 0.046 0.000 3.044 141 G HA2 0.121 4.081 3.960 -0.000 0.000 0.223 141 G HA3 0.121 4.081 3.960 -0.000 0.000 0.223 141 G C 0.371 175.280 174.900 0.014 0.000 1.123 141 G CA 0.012 45.130 45.100 0.030 0.000 0.765 141 G HN 0.565 nan 8.290 nan 0.000 0.546 142 N N -0.123 118.576 118.700 -0.002 0.000 2.406 142 N HA 0.264 5.004 4.740 -0.000 0.000 0.283 142 N C -0.156 175.344 175.510 -0.016 0.000 1.074 142 N CA 0.077 53.130 53.050 0.004 0.000 0.916 142 N CB 2.074 40.565 38.487 0.005 0.000 1.639 142 N HN -0.014 nan 8.380 nan 0.000 0.485 143 S N 1.117 116.827 115.700 0.018 0.000 2.817 143 S HA 0.160 4.630 4.470 -0.000 0.000 0.262 143 S C -0.453 174.182 174.600 0.058 0.000 1.051 143 S CA -0.301 57.899 58.200 -0.001 0.000 1.185 143 S CB 0.046 63.235 63.200 -0.018 0.000 1.152 143 S HN 0.529 nan 8.310 nan 0.000 0.653 144 Y N 4.070 124.353 120.300 -0.029 0.000 2.338 144 Y HA 0.648 5.198 4.550 -0.000 0.000 0.333 144 Y C -2.739 173.167 175.900 0.010 0.000 0.968 144 Y CA -1.824 56.271 58.100 -0.009 0.000 1.123 144 Y CB 1.594 40.055 38.460 0.002 0.000 1.165 144 Y HN 0.048 nan 8.280 nan 0.000 0.452 145 P HA 0.279 nan 4.420 nan 0.000 0.275 145 P C -2.516 174.639 177.300 -0.241 0.000 1.266 145 P CA -1.440 61.228 63.100 -0.721 0.000 0.793 145 P CB 1.013 32.375 31.700 -0.563 0.000 1.074 146 P HA -0.208 nan 4.420 nan 0.000 0.217 146 P C 1.862 179.134 177.300 -0.046 0.000 1.151 146 P CA 2.249 65.261 63.100 -0.146 0.000 0.849 146 P CB -0.348 31.150 31.700 -0.337 0.000 0.787 147 S N -0.678 115.026 115.700 0.005 0.000 2.440 147 S HA -0.126 4.344 4.470 -0.000 0.000 0.238 147 S C 1.766 176.355 174.600 -0.018 0.000 1.010 147 S CA 1.150 59.361 58.200 0.019 0.000 0.972 147 S CB -1.224 61.995 63.200 0.033 0.000 0.774 147 S HN 0.134 nan 8.310 nan 0.000 0.501 148 A N 1.229 124.022 122.820 -0.045 0.000 2.370 148 A HA 0.591 4.911 4.320 -0.000 0.000 0.238 148 A C 1.148 178.698 177.584 -0.056 0.000 1.289 148 A CA 0.014 52.026 52.037 -0.042 0.000 0.885 148 A CB -1.123 17.854 19.000 -0.039 0.000 0.961 148 A HN 0.662 nan 8.150 nan 0.000 0.499 149 G N -0.183 108.571 108.800 -0.077 0.000 2.257 149 G HA2 0.459 4.418 3.960 -0.000 0.000 0.235 149 G HA3 0.459 4.418 3.960 -0.000 0.000 0.235 149 G C 0.032 174.830 174.900 -0.170 0.000 1.225 149 G CA 0.627 45.647 45.100 -0.134 0.000 0.878 149 G HN 1.451 nan 8.290 nan 0.000 0.505 150 A N 2.256 124.945 122.820 -0.217 0.000 2.512 150 A HA 0.596 4.916 4.320 -0.000 0.000 0.294 150 A C -0.576 176.911 177.584 -0.162 0.000 1.054 150 A CA -0.816 51.108 52.037 -0.190 0.000 0.756 150 A CB 0.712 19.675 19.000 -0.061 0.000 1.293 150 A HN 0.531 nan 8.150 nan 0.000 0.395 151 F N 1.546 121.501 119.950 0.008 0.000 2.485 151 F HA 0.392 4.919 4.527 -0.000 0.000 0.327 151 F C 1.614 177.418 175.800 0.007 0.000 1.203 151 F CA 0.353 58.357 58.000 0.007 0.000 1.295 151 F CB 0.610 39.617 39.000 0.011 0.000 1.191 151 F HN 0.602 nan 8.300 nan 0.000 0.588 152 R N 0.929 121.568 120.500 0.232 0.000 2.738 152 R HA 0.015 4.355 4.340 -0.000 0.000 0.268 152 R C 0.922 177.283 176.300 0.102 0.000 1.062 152 R CA 0.068 56.238 56.100 0.116 0.000 1.158 152 R CB 0.284 30.628 30.300 0.074 0.000 1.046 152 R HN 0.652 nan 8.270 nan 0.000 0.493 153 D N 0.498 120.936 120.400 0.062 0.000 2.183 153 D HA -0.162 4.478 4.640 -0.000 0.000 0.203 153 D C 0.654 176.975 176.300 0.035 0.000 0.969 153 D CA 1.139 55.168 54.000 0.049 0.000 0.842 153 D CB -0.312 40.507 40.800 0.033 0.000 0.957 153 D HN 0.620 nan 8.370 nan 0.000 0.484 154 D N 0.245 120.660 120.400 0.024 0.000 2.319 154 D HA -0.038 4.602 4.640 -0.000 0.000 0.230 154 D C 1.427 177.731 176.300 0.006 0.000 1.094 154 D CA 0.176 54.181 54.000 0.008 0.000 0.856 154 D CB 0.146 40.942 40.800 -0.007 0.000 0.915 154 D HN 0.358 nan 8.370 nan 0.000 0.517 155 V N -4.207 115.722 119.914 0.025 0.000 3.432 155 V HA 0.329 4.448 4.120 -0.000 0.000 0.298 155 V C 1.860 177.967 176.094 0.023 0.000 1.464 155 V CA -0.507 61.812 62.300 0.032 0.000 1.046 155 V CB 0.285 32.124 31.823 0.026 0.000 0.887 155 V HN -0.083 nan 8.190 nan 0.000 0.441 156 R N 1.448 121.957 120.500 0.016 0.000 2.081 156 R HA 0.015 4.355 4.340 -0.000 0.000 0.235 156 R C 2.364 178.649 176.300 -0.025 0.000 1.131 156 R CA 1.619 57.713 56.100 -0.011 0.000 0.960 156 R CB -1.127 29.190 30.300 0.029 0.000 0.856 156 R HN 0.582 nan 8.270 nan 0.000 0.436 157 S N 0.567 116.269 115.700 0.003 0.000 2.400 157 S HA -0.178 4.292 4.470 -0.000 0.000 0.232 157 S C 1.638 176.239 174.600 0.001 0.000 1.025 157 S CA 1.354 59.554 58.200 -0.000 0.000 0.993 157 S CB -0.291 62.915 63.200 0.010 0.000 0.808 157 S HN 0.444 nan 8.310 nan 0.000 0.478 158 Y N 1.307 121.544 120.300 -0.106 0.000 2.269 158 Y HA 0.180 4.729 4.550 -0.000 0.000 0.294 158 Y C 1.757 177.568 175.900 -0.149 0.000 1.120 158 Y CA 0.910 58.934 58.100 -0.128 0.000 1.159 158 Y CB -0.324 38.052 38.460 -0.141 0.000 1.024 158 Y HN 0.110 nan 8.280 nan 0.000 0.532 159 L N 0.092 121.116 121.223 -0.332 0.000 2.049 159 L HA -0.187 4.153 4.340 -0.000 0.000 0.203 159 L C 2.217 178.894 176.870 -0.322 0.000 1.074 159 L CA 1.049 55.609 54.840 -0.467 0.000 0.749 159 L CB -0.705 41.036 42.059 -0.530 0.000 0.907 159 L HN 0.230 nan 8.230 nan 0.000 0.439 160 N N 0.250 118.833 118.700 -0.196 0.000 2.073 160 N HA -0.221 4.519 4.740 -0.000 0.000 0.199 160 N C -0.717 174.733 175.510 -0.100 0.000 1.023 160 N CA 1.994 54.980 53.050 -0.107 0.000 0.880 160 N CB -1.837 36.618 38.487 -0.055 0.000 1.052 160 N HN 0.260 nan 8.380 nan 0.000 0.449 161 P HA -0.028 nan 4.420 nan 0.000 0.218 161 P C 1.598 178.847 177.300 -0.085 0.000 1.149 161 P CA 0.872 63.916 63.100 -0.093 0.000 0.817 161 P CB 0.026 31.654 31.700 -0.120 0.000 0.785 162 I N -1.670 118.792 120.570 -0.181 0.000 2.353 162 I HA -0.160 4.010 4.170 -0.000 0.000 0.248 162 I C 2.165 178.262 176.117 -0.034 0.000 1.119 162 I CA 1.060 62.273 61.300 -0.145 0.000 1.417 162 I CB -0.382 37.422 38.000 -0.326 0.000 1.078 162 I HN -0.125 nan 8.210 nan 0.000 0.421 163 I N 0.439 120.963 120.570 -0.076 0.000 2.179 163 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 163 I C 2.764 178.885 176.117 0.007 0.000 1.088 163 I CA 1.334 62.619 61.300 -0.025 0.000 1.357 163 I CB -0.378 37.609 38.000 -0.021 0.000 1.051 163 I HN 0.125 nan 8.210 nan 0.000 0.409 164 R N 0.085 120.592 120.500 0.012 0.000 2.080 164 R HA -0.228 4.112 4.340 -0.000 0.000 0.236 164 R C 2.399 178.716 176.300 0.028 0.000 1.137 164 R CA 2.079 58.191 56.100 0.020 0.000 0.943 164 R CB -0.829 29.487 30.300 0.026 0.000 0.846 164 R HN 0.236 nan 8.270 nan 0.000 0.431 165 F N 1.893 121.798 119.950 -0.076 0.000 2.043 165 F HA -0.260 4.267 4.527 -0.000 0.000 0.297 165 F C 2.101 177.844 175.800 -0.096 0.000 1.118 165 F CA 1.648 59.595 58.000 -0.088 0.000 1.202 165 F CB -0.513 38.425 39.000 -0.102 0.000 0.965 165 F HN -0.061 nan 8.300 nan 0.000 0.482 166 L N -0.522 120.662 121.223 -0.065 0.000 2.081 166 L HA -0.288 4.052 4.340 -0.000 0.000 0.212 166 L C 2.509 179.279 176.870 -0.166 0.000 1.080 166 L CA 1.527 56.281 54.840 -0.144 0.000 0.754 166 L CB -0.914 41.142 42.059 -0.006 0.000 0.893 166 L HN 0.172 nan 8.230 nan 0.000 0.433 167 S N -0.279 115.357 115.700 -0.107 0.000 2.348 167 S HA -0.192 4.278 4.470 -0.000 0.000 0.221 167 S C 2.194 176.723 174.600 -0.118 0.000 1.033 167 S CA 1.551 59.705 58.200 -0.078 0.000 1.010 167 S CB -0.344 62.834 63.200 -0.038 0.000 0.891 167 S HN 0.645 nan 8.310 nan 0.000 0.442 168 S N 3.056 118.656 115.700 -0.167 0.000 2.359 168 S HA -0.133 4.336 4.470 -0.000 0.000 0.224 168 S C 1.848 176.321 174.600 -0.213 0.000 1.035 168 S CA 1.500 59.597 58.200 -0.172 0.000 1.018 168 S CB -1.020 62.071 63.200 -0.182 0.000 0.876 168 S HN 0.729 nan 8.310 nan 0.000 0.448 169 I N -1.693 118.644 120.570 -0.387 0.000 3.735 169 I HA 0.346 4.516 4.170 -0.000 0.000 0.310 169 I C 0.264 176.273 176.117 -0.181 0.000 1.270 169 I CA -0.426 60.666 61.300 -0.347 0.000 1.207 169 I CB -0.641 36.909 38.000 -0.749 0.000 1.013 169 I HN 0.055 nan 8.210 nan 0.000 0.452 170 R N 1.298 121.714 120.500 -0.140 0.000 3.188 170 R HA -0.122 4.218 4.340 -0.000 0.000 0.247 170 R C -0.623 175.666 176.300 -0.018 0.000 0.918 170 R CA 0.500 56.567 56.100 -0.056 0.000 0.629 170 R CB -2.017 28.274 30.300 -0.015 0.000 1.087 170 R HN 0.520 nan 8.270 nan 0.000 0.462 171 S N 0.620 116.295 115.700 -0.041 0.000 2.503 171 S HA 0.575 5.044 4.470 -0.000 0.000 0.301 171 S C -1.865 172.751 174.600 0.026 0.000 1.087 171 S CA -1.205 57.012 58.200 0.028 0.000 1.042 171 S CB 2.201 65.408 63.200 0.013 0.000 1.043 171 S HN 0.157 nan 8.310 nan 0.000 0.489 172 P HA 0.310 nan 4.420 nan 0.000 0.276 172 P C -0.936 176.339 177.300 -0.041 0.000 1.261 172 P CA -0.664 62.438 63.100 0.003 0.000 0.800 172 P CB 0.560 32.251 31.700 -0.015 0.000 1.066 173 L N 0.797 122.007 121.223 -0.021 0.000 2.360 173 L HA 0.469 4.809 4.340 -0.000 0.000 0.271 173 L C -0.915 175.915 176.870 -0.067 0.000 1.057 173 L CA -0.590 54.233 54.840 -0.028 0.000 0.803 173 L CB 0.407 42.472 42.059 0.010 0.000 1.207 173 L HN 0.121 nan 8.230 nan 0.000 0.445 174 L N 3.966 125.146 121.223 -0.071 0.000 2.346 174 L HA 0.894 5.233 4.340 -0.000 0.000 0.274 174 L C -0.509 176.342 176.870 -0.032 0.000 1.007 174 L CA -0.205 54.589 54.840 -0.077 0.000 0.818 174 L CB 1.623 43.617 42.059 -0.109 0.000 1.284 174 L HN 0.809 nan 8.230 nan 0.000 0.424 175 A N 2.014 124.824 122.820 -0.017 0.000 2.455 175 A HA 0.764 5.084 4.320 -0.000 0.000 0.300 175 A C -1.224 176.372 177.584 0.020 0.000 1.040 175 A CA -0.750 51.284 52.037 -0.005 0.000 0.697 175 A CB 0.981 19.961 19.000 -0.034 0.000 1.265 175 A HN 0.602 nan 8.150 nan 0.000 0.407 176 N N 1.355 120.081 118.700 0.044 0.000 2.408 176 N HA 0.541 5.281 4.740 -0.000 0.000 0.257 176 N C -0.940 174.633 175.510 0.105 0.000 1.064 176 N CA 0.135 53.238 53.050 0.088 0.000 0.952 176 N CB 0.760 39.333 38.487 0.143 0.000 1.093 176 N HN 0.556 nan 8.380 nan 0.000 0.490 177 I N 2.477 123.061 120.570 0.023 0.000 2.418 177 I HA 0.273 4.443 4.170 -0.000 0.000 0.287 177 I C -0.985 175.142 176.117 0.017 0.000 1.008 177 I CA -0.746 60.583 61.300 0.049 0.000 1.104 177 I CB 1.093 39.058 38.000 -0.058 0.000 1.264 177 I HN 0.364 nan 8.210 nan 0.000 0.438 178 Y N 6.547 126.965 120.300 0.197 0.000 2.646 178 Y HA 0.302 4.852 4.550 -0.000 0.000 0.334 178 Y C -1.925 174.032 175.900 0.095 0.000 1.004 178 Y CA -1.607 56.635 58.100 0.236 0.000 1.301 178 Y CB 1.205 39.912 38.460 0.412 0.000 1.093 178 Y HN 0.433 nan 8.280 nan 0.000 0.530 179 P HA -0.241 nan 4.420 nan 0.000 0.221 179 P C 1.448 178.660 177.300 -0.146 0.000 1.145 179 P CA 1.243 64.339 63.100 -0.008 0.000 0.795 179 P CB 0.065 31.742 31.700 -0.038 0.000 0.775 180 Y N -0.030 119.940 120.300 -0.550 0.000 2.097 180 Y HA -0.243 4.307 4.550 -0.000 0.000 0.282 180 Y C 1.873 177.434 175.900 -0.565 0.000 1.152 180 Y CA 1.500 58.929 58.100 -1.119 0.000 1.136 180 Y CB -1.288 36.208 38.460 -1.607 0.000 0.975 180 Y HN -0.145 nan 8.280 nan 0.000 0.498 181 F N 0.244 119.875 119.950 -0.532 0.000 2.171 181 F HA -0.178 4.349 4.527 -0.000 0.000 0.300 181 F C 2.520 178.145 175.800 -0.292 0.000 1.090 181 F CA 1.863 59.551 58.000 -0.520 0.000 1.293 181 F CB -1.328 37.516 39.000 -0.259 0.000 1.013 181 F HN -0.009 nan 8.300 nan 0.000 0.486 182 T N -0.838 113.720 114.554 0.007 0.000 2.684 182 T HA -0.281 4.069 4.350 -0.000 0.000 0.267 182 T C 1.694 176.412 174.700 0.030 0.000 1.036 182 T CA 1.765 63.883 62.100 0.030 0.000 1.148 182 T CB -0.689 68.213 68.868 0.057 0.000 0.863 182 T HN 0.312 nan 8.240 nan 0.000 0.436 183 Y N 2.094 122.337 120.300 -0.095 0.000 2.133 183 Y HA 0.028 4.578 4.550 -0.000 0.000 0.287 183 Y C 2.589 178.507 175.900 0.030 0.000 1.134 183 Y CA 0.863 58.964 58.100 0.001 0.000 1.133 183 Y CB -0.995 37.503 38.460 0.063 0.000 0.987 183 Y HN 0.167 nan 8.280 nan 0.000 0.502 184 A N 0.060 122.755 122.820 -0.207 0.000 1.917 184 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 184 A C 2.433 179.911 177.584 -0.178 0.000 1.182 184 A CA 2.032 53.998 52.037 -0.118 0.000 0.633 184 A CB -1.708 17.116 19.000 -0.293 0.000 0.819 184 A HN 0.619 nan 8.150 nan 0.000 0.448 185 G N -2.033 106.672 108.800 -0.159 0.000 2.511 185 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.217 185 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.217 185 G C 0.721 175.523 174.900 -0.163 0.000 1.133 185 G CA 0.635 45.650 45.100 -0.142 0.000 0.792 185 G HN 0.444 nan 8.290 nan 0.000 0.539 186 N N -0.188 118.408 118.700 -0.172 0.000 2.711 186 N HA 0.187 4.927 4.740 -0.000 0.000 0.263 186 N C -2.172 173.236 175.510 -0.169 0.000 1.667 186 N CA -0.941 52.021 53.050 -0.146 0.000 0.785 186 N CB 1.868 40.311 38.487 -0.074 0.000 1.231 186 N HN 0.023 nan 8.380 nan 0.000 0.503 187 P HA -0.059 nan 4.420 nan 0.000 0.237 187 P C 1.162 178.448 177.300 -0.024 0.000 1.178 187 P CA 0.440 63.365 63.100 -0.292 0.000 0.766 187 P CB 0.620 32.116 31.700 -0.339 0.000 0.876 188 R N 0.506 120.974 120.500 -0.052 0.000 2.127 188 R HA -0.040 4.300 4.340 -0.000 0.000 0.217 188 R C 1.055 177.358 176.300 0.004 0.000 1.074 188 R CA 1.237 57.328 56.100 -0.014 0.000 0.991 188 R CB -0.070 30.204 30.300 -0.043 0.000 0.895 188 R HN -0.010 nan 8.270 nan 0.000 0.450 189 D N -0.187 120.210 120.400 -0.006 0.000 2.355 189 D HA 0.096 4.736 4.640 -0.000 0.000 0.206 189 D C 0.203 176.521 176.300 0.030 0.000 1.010 189 D CA 0.367 54.357 54.000 -0.016 0.000 0.875 189 D CB 0.643 41.409 40.800 -0.057 0.000 0.966 189 D HN 0.107 nan 8.370 nan 0.000 0.512 190 I N 2.289 122.936 120.570 0.127 0.000 2.328 190 I HA 0.116 4.285 4.170 -0.000 0.000 0.287 190 I C 0.577 176.938 176.117 0.408 0.000 1.012 190 I CA -0.597 60.877 61.300 0.291 0.000 1.195 190 I CB 0.980 39.228 38.000 0.413 0.000 1.350 190 I HN -0.184 nan 8.210 nan 0.000 0.464 191 S N 5.858 121.731 115.700 0.289 0.000 2.576 191 S HA 0.235 4.705 4.470 -0.000 0.000 0.276 191 S C 1.201 175.937 174.600 0.227 0.000 1.339 191 S CA -0.569 57.788 58.200 0.261 0.000 1.039 191 S CB 1.720 65.003 63.200 0.139 0.000 0.902 191 S HN 0.661 nan 8.310 nan 0.000 0.516 192 L N 1.831 123.114 121.223 0.100 0.000 2.083 192 L HA 0.029 4.369 4.340 -0.000 0.000 0.209 192 L C -0.863 175.904 176.870 -0.171 0.000 1.083 192 L CA 1.128 55.790 54.840 -0.296 0.000 0.752 192 L CB -1.168 40.768 42.059 -0.204 0.000 0.899 192 L HN 0.560 nan 8.230 nan 0.000 0.433 193 P HA -0.237 nan 4.420 nan 0.000 0.215 193 P C 1.104 178.419 177.300 0.025 0.000 1.153 193 P CA 1.279 64.371 63.100 -0.014 0.000 0.853 193 P CB -0.187 31.531 31.700 0.029 0.000 0.788 194 Y N 0.947 121.207 120.300 -0.067 0.000 2.151 194 Y HA -0.250 4.300 4.550 -0.000 0.000 0.284 194 Y C 2.286 178.109 175.900 -0.129 0.000 1.166 194 Y CA 1.511 59.570 58.100 -0.069 0.000 1.163 194 Y CB -1.155 37.297 38.460 -0.013 0.000 0.974 194 Y HN -0.121 nan 8.280 nan 0.000 0.511 195 A N -0.164 122.570 122.820 -0.144 0.000 1.897 195 A HA -0.051 4.269 4.320 -0.000 0.000 0.215 195 A C 2.059 179.511 177.584 -0.220 0.000 1.181 195 A CA 1.485 53.390 52.037 -0.221 0.000 0.620 195 A CB -0.934 18.029 19.000 -0.062 0.000 0.821 195 A HN 0.469 nan 8.150 nan 0.000 0.443 196 L N -2.174 118.935 121.223 -0.190 0.000 2.612 196 L HA 0.181 4.521 4.340 -0.000 0.000 0.230 196 L C 0.190 177.178 176.870 0.197 0.000 1.140 196 L CA 0.086 54.898 54.840 -0.046 0.000 0.896 196 L CB -0.429 41.502 42.059 -0.213 0.000 1.065 196 L HN 0.410 nan 8.230 nan 0.000 0.447 197 F N -1.129 118.780 119.950 -0.069 0.000 2.748 197 F HA -0.323 4.203 4.527 -0.000 0.000 0.370 197 F C 1.854 177.618 175.800 -0.061 0.000 0.620 197 F CA 1.184 59.132 58.000 -0.087 0.000 1.233 197 F CB -1.997 36.926 39.000 -0.128 0.000 1.708 197 F HN 0.278 nan 8.300 nan 0.000 0.298 198 T N -3.899 110.704 114.554 0.082 0.000 3.129 198 T HA 0.181 4.530 4.350 -0.000 0.000 0.251 198 T C 0.770 175.494 174.700 0.039 0.000 1.117 198 T CA 0.616 62.741 62.100 0.041 0.000 1.034 198 T CB 0.174 69.039 68.868 -0.006 0.000 0.968 198 T HN 0.313 nan 8.240 nan 0.000 0.526 199 S N 3.331 119.064 115.700 0.055 0.000 2.481 199 S HA 0.261 4.731 4.470 -0.000 0.000 0.276 199 S C -0.877 173.755 174.600 0.053 0.000 1.247 199 S CA -1.352 56.883 58.200 0.059 0.000 1.053 199 S CB 0.947 64.203 63.200 0.093 0.000 0.925 199 S HN 0.272 nan 8.310 nan 0.000 0.491 200 P HA 0.066 nan 4.420 nan 0.000 0.236 200 P C -0.073 177.246 177.300 0.032 0.000 1.177 200 P CA 0.156 63.277 63.100 0.035 0.000 0.773 200 P CB 0.056 31.774 31.700 0.030 0.000 0.878 201 S N -0.671 115.047 115.700 0.029 0.000 2.632 201 S HA 0.496 4.966 4.470 -0.000 0.000 0.289 201 S C 0.021 174.602 174.600 -0.031 0.000 1.115 201 S CA -0.855 57.353 58.200 0.013 0.000 0.889 201 S CB 1.822 65.047 63.200 0.041 0.000 1.116 201 S HN 0.010 nan 8.310 nan 0.000 0.486 202 V N 0.410 120.244 119.914 -0.134 0.000 3.032 202 V HA 0.351 4.471 4.120 -0.000 0.000 0.307 202 V C 0.553 176.510 176.094 -0.228 0.000 1.097 202 V CA 0.210 62.329 62.300 -0.302 0.000 1.191 202 V CB 0.252 31.561 31.823 -0.855 0.000 0.964 202 V HN 0.853 nan 8.190 nan 0.000 0.494 203 V N 2.359 122.143 119.914 -0.216 0.000 3.137 203 V HA 0.236 4.355 4.120 -0.000 0.000 0.236 203 V C 0.530 176.497 176.094 -0.213 0.000 1.260 203 V CA 0.552 62.714 62.300 -0.229 0.000 1.244 203 V CB 1.025 32.579 31.823 -0.449 0.000 1.016 203 V HN 0.703 nan 8.190 nan 0.000 0.477 204 V N 0.801 120.631 119.914 -0.140 0.000 2.350 204 V HA 0.385 4.505 4.120 -0.000 0.000 0.285 204 V C -1.144 174.981 176.094 0.053 0.000 1.014 204 V CA -0.699 61.644 62.300 0.072 0.000 0.831 204 V CB 1.221 33.179 31.823 0.225 0.000 1.000 204 V HN 0.466 nan 8.190 nan 0.000 0.433 205 W N 3.055 124.442 121.300 0.145 0.000 2.315 205 W HA 0.496 5.156 4.660 -0.000 0.000 0.316 205 W C 0.315 176.873 176.519 0.065 0.000 1.211 205 W CA -0.195 57.205 57.345 0.091 0.000 1.201 205 W CB 1.006 30.498 29.460 0.053 0.000 1.184 205 W HN 0.465 nan 8.180 nan 0.000 0.544 206 D N 2.275 122.867 120.400 0.320 0.000 2.656 206 D HA 0.271 4.911 4.640 -0.000 0.000 0.303 206 D C 0.886 177.286 176.300 0.167 0.000 1.199 206 D CA 0.623 54.738 54.000 0.191 0.000 0.797 206 D CB -0.079 40.868 40.800 0.246 0.000 1.170 206 D HN 0.544 nan 8.370 nan 0.000 0.509 207 G N 2.013 110.919 108.800 0.175 0.000 2.634 207 G HA2 -0.431 3.529 3.960 -0.000 0.000 0.318 207 G HA3 -0.431 3.529 3.960 -0.000 0.000 0.318 207 G C 1.092 176.087 174.900 0.159 0.000 1.207 207 G CA 0.561 45.733 45.100 0.120 0.000 0.987 207 G HN 0.440 nan 8.290 nan 0.000 0.547 208 Q N 1.022 120.881 119.800 0.098 0.000 2.291 208 Q HA 0.010 4.350 4.340 -0.000 0.000 0.206 208 Q C 1.770 177.824 176.000 0.091 0.000 0.976 208 Q CA 1.051 56.906 55.803 0.088 0.000 0.875 208 Q CB 0.044 28.809 28.738 0.044 0.000 0.927 208 Q HN 0.549 nan 8.270 nan 0.000 0.450 209 R N -0.730 119.808 120.500 0.064 0.000 2.536 209 R HA 0.504 4.843 4.340 -0.000 0.000 0.279 209 R C -0.260 175.948 176.300 -0.154 0.000 1.001 209 R CA -0.047 55.992 56.100 -0.101 0.000 1.027 209 R CB 1.508 31.694 30.300 -0.189 0.000 1.096 209 R HN 0.038 nan 8.270 nan 0.000 0.502 210 G N 2.036 110.575 108.800 -0.435 0.000 2.753 210 G HA2 0.313 4.273 3.960 -0.000 0.000 0.282 210 G HA3 0.313 4.273 3.960 -0.000 0.000 0.282 210 G C -1.602 172.976 174.900 -0.537 0.000 1.512 210 G CA -0.315 44.395 45.100 -0.649 0.000 1.076 210 G HN 0.385 nan 8.290 nan 0.000 0.545 211 Y N 1.778 121.951 120.300 -0.212 0.000 2.383 211 Y HA 0.281 4.830 4.550 -0.000 0.000 0.344 211 Y C 1.600 177.529 175.900 0.048 0.000 0.986 211 Y CA -0.426 57.657 58.100 -0.028 0.000 1.175 211 Y CB 1.960 40.464 38.460 0.072 0.000 1.152 211 Y HN 0.512 nan 8.280 nan 0.000 0.511 212 K N 1.903 122.421 120.400 0.196 0.000 2.323 212 K HA 0.050 4.370 4.320 -0.000 0.000 0.197 212 K C -0.268 176.457 176.600 0.208 0.000 1.043 212 K CA 0.497 56.884 56.287 0.167 0.000 0.997 212 K CB 0.183 32.731 32.500 0.081 0.000 0.807 212 K HN 0.734 nan 8.250 nan 0.000 0.497 213 N N -0.979 117.725 118.700 0.008 0.000 2.321 213 N HA 0.116 4.856 4.740 -0.000 0.000 0.290 213 N C 0.087 175.124 175.510 -0.787 0.000 1.212 213 N CA -0.674 52.065 53.050 -0.519 0.000 0.767 213 N CB 1.006 39.028 38.487 -0.774 0.000 1.494 213 N HN -0.247 nan 8.380 nan 0.000 0.479 214 L N 0.032 120.578 121.223 -1.130 0.000 2.217 214 L HA 0.273 4.613 4.340 -0.000 0.000 0.211 214 L C 1.337 178.012 176.870 -0.325 0.000 1.107 214 L CA 1.283 55.630 54.840 -0.822 0.000 0.783 214 L CB -0.828 40.859 42.059 -0.619 0.000 0.919 214 L HN 0.754 nan 8.230 nan 0.000 0.442 215 F N 0.733 120.429 119.950 -0.423 0.000 2.026 215 F HA -0.271 4.256 4.527 -0.000 0.000 0.296 215 F C 2.285 178.061 175.800 -0.040 0.000 1.133 215 F CA 2.256 60.178 58.000 -0.131 0.000 1.188 215 F CB -0.452 38.555 39.000 0.011 0.000 0.968 215 F HN 0.200 nan 8.300 nan 0.000 0.476 216 D N 0.388 120.905 120.400 0.196 0.000 2.133 216 D HA -0.232 4.408 4.640 -0.000 0.000 0.195 216 D C 2.285 178.564 176.300 -0.035 0.000 0.997 216 D CA 1.637 55.784 54.000 0.244 0.000 0.840 216 D CB -0.810 40.267 40.800 0.462 0.000 0.947 216 D HN 0.404 nan 8.370 nan 0.000 0.452 217 A N 0.333 123.005 122.820 -0.247 0.000 1.930 217 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 217 A C 2.386 179.778 177.584 -0.320 0.000 1.175 217 A CA 1.939 53.645 52.037 -0.553 0.000 0.627 217 A CB -0.650 18.163 19.000 -0.312 0.000 0.815 217 A HN 0.222 nan 8.150 nan 0.000 0.443 218 T N -0.194 114.219 114.554 -0.235 0.000 2.851 218 T HA -0.041 4.309 4.350 -0.000 0.000 0.262 218 T C 1.827 176.379 174.700 -0.246 0.000 1.043 218 T CA 1.270 63.248 62.100 -0.203 0.000 1.140 218 T CB -0.275 68.483 68.868 -0.182 0.000 0.872 218 T HN 0.289 nan 8.240 nan 0.000 0.446 219 L N 1.825 122.856 121.223 -0.320 0.000 2.056 219 L HA 0.003 4.343 4.340 -0.000 0.000 0.207 219 L C 1.573 178.306 176.870 -0.229 0.000 1.078 219 L CA 1.886 56.511 54.840 -0.358 0.000 0.749 219 L CB -0.815 40.995 42.059 -0.415 0.000 0.901 219 L HN 0.022 nan 8.230 nan 0.000 0.433 220 D N -0.408 119.967 120.400 -0.043 0.000 2.310 220 D HA -0.029 4.611 4.640 -0.000 0.000 0.212 220 D C 2.110 178.421 176.300 0.019 0.000 0.965 220 D CA 1.078 55.160 54.000 0.136 0.000 0.879 220 D CB 0.068 40.998 40.800 0.217 0.000 0.921 220 D HN 0.503 nan 8.370 nan 0.000 0.510 221 A N 0.015 122.769 122.820 -0.110 0.000 2.016 221 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 221 A C 1.977 179.459 177.584 -0.170 0.000 1.162 221 A CA 0.485 52.447 52.037 -0.125 0.000 0.662 221 A CB -0.343 18.576 19.000 -0.135 0.000 0.812 221 A HN 0.251 nan 8.150 nan 0.000 0.450 222 L N -1.571 119.528 121.223 -0.207 0.000 2.044 222 L HA -0.056 4.284 4.340 -0.000 0.000 0.205 222 L C 2.185 178.939 176.870 -0.194 0.000 1.075 222 L CA 1.855 56.536 54.840 -0.265 0.000 0.747 222 L CB -0.905 40.980 42.059 -0.289 0.000 0.903 222 L HN 0.415 nan 8.230 nan 0.000 0.435 223 Y N -0.084 120.161 120.300 -0.091 0.000 2.207 223 Y HA -0.202 4.348 4.550 -0.000 0.000 0.287 223 Y C 2.842 178.699 175.900 -0.073 0.000 1.156 223 Y CA 1.450 59.520 58.100 -0.049 0.000 1.182 223 Y CB -1.055 37.398 38.460 -0.013 0.000 0.979 223 Y HN 0.242 nan 8.280 nan 0.000 0.521 224 S N -0.469 115.268 115.700 0.062 0.000 2.387 224 S HA -0.129 4.341 4.470 -0.000 0.000 0.226 224 S C 2.354 176.885 174.600 -0.114 0.000 1.026 224 S CA 0.790 58.983 58.200 -0.013 0.000 0.972 224 S CB -0.577 62.608 63.200 -0.026 0.000 0.814 224 S HN 0.491 nan 8.310 nan 0.000 0.477 225 A N 1.639 124.289 122.820 -0.284 0.000 1.902 225 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 225 A C 2.116 179.440 177.584 -0.434 0.000 1.181 225 A CA 1.190 52.850 52.037 -0.627 0.000 0.623 225 A CB -0.735 17.471 19.000 -1.323 0.000 0.818 225 A HN 0.440 nan 8.150 nan 0.000 0.443 226 L N -0.954 120.171 121.223 -0.163 0.000 2.027 226 L HA -0.173 4.167 4.340 -0.000 0.000 0.206 226 L C 2.497 179.444 176.870 0.129 0.000 1.074 226 L CA 1.546 56.494 54.840 0.181 0.000 0.745 226 L CB -0.589 41.603 42.059 0.221 0.000 0.898 226 L HN 0.438 nan 8.230 nan 0.000 0.433 227 E N -0.200 120.046 120.200 0.075 0.000 2.331 227 E HA -0.205 4.145 4.350 -0.000 0.000 0.199 227 E C 2.039 178.668 176.600 0.048 0.000 1.008 227 E CA 0.738 57.172 56.400 0.057 0.000 0.843 227 E CB 0.056 29.778 29.700 0.037 0.000 0.761 227 E HN 0.373 nan 8.360 nan 0.000 0.507 228 R N -0.692 119.835 120.500 0.044 0.000 2.312 228 R HA 0.189 4.528 4.340 -0.000 0.000 0.205 228 R C 0.876 177.231 176.300 0.093 0.000 0.904 228 R CA 0.439 56.569 56.100 0.049 0.000 1.052 228 R CB 0.713 31.025 30.300 0.020 0.000 1.014 228 R HN -0.056 nan 8.270 nan 0.000 0.503 229 A N 0.335 123.241 122.820 0.144 0.000 2.637 229 A HA 0.236 4.556 4.320 -0.000 0.000 0.293 229 A C 0.227 177.875 177.584 0.107 0.000 1.216 229 A CA -0.296 51.838 52.037 0.162 0.000 0.956 229 A CB 0.361 19.540 19.000 0.299 0.000 1.174 229 A HN 0.087 nan 8.150 nan 0.000 0.525 230 S N -1.459 114.289 115.700 0.081 0.000 3.672 230 S HA -0.174 4.296 4.470 -0.000 0.000 0.319 230 S C 0.925 175.562 174.600 0.061 0.000 1.151 230 S CA 0.962 59.196 58.200 0.057 0.000 0.911 230 S CB -1.523 61.701 63.200 0.040 0.000 0.939 230 S HN 1.543 nan 8.310 nan 0.000 0.524 231 G N -0.359 108.494 108.800 0.089 0.000 3.863 231 G HA2 0.493 4.453 3.960 -0.000 0.000 0.290 231 G HA3 0.493 4.453 3.960 -0.000 0.000 0.290 231 G C 0.953 175.910 174.900 0.095 0.000 1.018 231 G CA 0.528 45.685 45.100 0.095 0.000 0.824 231 G HN 0.626 nan 8.290 nan 0.000 0.507 232 G N 1.471 110.312 108.800 0.068 0.000 2.450 232 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.220 232 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.220 232 G C 2.023 176.943 174.900 0.033 0.000 1.130 232 G CA 1.733 46.862 45.100 0.048 0.000 0.760 232 G HN 0.640 nan 8.290 nan 0.000 0.557 233 S N -0.236 115.484 115.700 0.033 0.000 2.453 233 S HA 0.216 4.686 4.470 -0.000 0.000 0.231 233 S C 1.140 175.764 174.600 0.039 0.000 1.005 233 S CA -0.189 58.025 58.200 0.023 0.000 0.949 233 S CB -0.174 63.035 63.200 0.016 0.000 0.774 233 S HN 0.224 nan 8.310 nan 0.000 0.510 234 L N 1.731 122.993 121.223 0.066 0.000 2.467 234 L HA 0.296 4.636 4.340 -0.000 0.000 0.270 234 L C 0.655 177.605 176.870 0.132 0.000 1.205 234 L CA -0.102 54.790 54.840 0.086 0.000 0.828 234 L CB 0.507 42.624 42.059 0.096 0.000 1.101 234 L HN 0.391 nan 8.230 nan 0.000 0.479 235 E N 0.933 121.210 120.200 0.128 0.000 2.232 235 E HA 0.470 4.820 4.350 -0.000 0.000 0.265 235 E C -1.563 175.149 176.600 0.187 0.000 1.001 235 E CA -0.751 55.757 56.400 0.180 0.000 0.870 235 E CB 2.045 31.822 29.700 0.129 0.000 1.175 235 E HN 0.259 nan 8.360 nan 0.000 0.407 236 V N 3.187 123.246 119.914 0.242 0.000 2.409 236 V HA 0.268 4.388 4.120 -0.000 0.000 0.291 236 V C -0.642 175.497 176.094 0.076 0.000 1.020 236 V CA -0.728 61.619 62.300 0.078 0.000 0.848 236 V CB 1.622 33.349 31.823 -0.159 0.000 0.990 236 V HN 0.482 nan 8.190 nan 0.000 0.430 237 V N 5.948 125.872 119.914 0.016 0.000 2.313 237 V HA 0.267 4.387 4.120 -0.000 0.000 0.278 237 V C 0.127 176.267 176.094 0.077 0.000 1.017 237 V CA -0.677 61.653 62.300 0.050 0.000 0.823 237 V CB 1.700 33.489 31.823 -0.056 0.000 1.010 237 V HN 0.619 nan 8.190 nan 0.000 0.443 238 V N 5.233 125.235 119.914 0.146 0.000 2.393 238 V HA 0.007 4.127 4.120 -0.000 0.000 0.257 238 V C 1.576 177.814 176.094 0.241 0.000 1.040 238 V CA 0.936 63.335 62.300 0.166 0.000 1.097 238 V CB 0.552 32.537 31.823 0.271 0.000 1.101 238 V HN 1.088 nan 8.190 nan 0.000 0.479 239 S N 2.624 118.414 115.700 0.150 0.000 2.593 239 S HA 0.167 4.637 4.470 -0.000 0.000 0.217 239 S C 0.447 175.146 174.600 0.165 0.000 0.966 239 S CA -0.016 58.262 58.200 0.130 0.000 0.914 239 S CB 0.085 63.278 63.200 -0.012 0.000 0.776 239 S HN 0.809 nan 8.310 nan 0.000 0.523 240 E N -0.146 120.144 120.200 0.150 0.000 2.522 240 E HA 0.434 4.784 4.350 -0.000 0.000 0.315 240 E C -2.000 174.504 176.600 -0.161 0.000 0.917 240 E CA -0.140 56.321 56.400 0.103 0.000 0.796 240 E CB 1.522 31.272 29.700 0.084 0.000 1.323 240 E HN 0.128 nan 8.360 nan 0.000 0.397 241 S N 2.255 117.880 115.700 -0.125 0.000 2.563 241 S HA 0.829 5.299 4.470 -0.000 0.000 0.279 241 S C -1.153 173.528 174.600 0.135 0.000 1.155 241 S CA 0.131 58.164 58.200 -0.278 0.000 0.928 241 S CB 1.489 64.762 63.200 0.122 0.000 1.107 241 S HN 0.701 nan 8.310 nan 0.000 0.462 242 G N 2.677 111.679 108.800 0.336 0.000 2.632 242 G HA2 0.539 4.499 3.960 -0.000 0.000 0.292 242 G HA3 0.539 4.499 3.960 -0.000 0.000 0.292 242 G C -2.344 173.106 174.900 0.917 0.000 1.465 242 G CA -0.503 45.055 45.100 0.764 0.000 0.824 242 G HN 0.534 nan 8.290 nan 0.000 0.509 243 W N 2.304 123.901 121.300 0.495 0.000 2.702 243 W HA 0.579 5.239 4.660 -0.000 0.000 0.331 243 W C -2.501 173.835 176.519 -0.305 0.000 1.049 243 W CA -2.226 55.125 57.345 0.010 0.000 1.230 243 W CB 2.617 32.047 29.460 -0.050 0.000 1.408 243 W HN 0.379 nan 8.180 nan 0.000 0.492 244 P HA 0.045 nan 4.420 nan 0.000 0.286 244 P C 0.556 177.619 177.300 -0.395 0.000 1.269 244 P CA 0.109 62.687 63.100 -0.870 0.000 0.787 244 P CB 1.589 32.517 31.700 -1.286 0.000 0.920 245 S N 2.509 118.015 115.700 -0.323 0.000 2.515 245 S HA 0.257 4.727 4.470 -0.000 0.000 0.231 245 S C 0.715 174.922 174.600 -0.654 0.000 0.987 245 S CA 0.525 58.383 58.200 -0.570 0.000 0.936 245 S CB -0.435 62.228 63.200 -0.896 0.000 0.766 245 S HN 0.792 nan 8.310 nan 0.000 0.528 246 A N -1.923 120.620 122.820 -0.462 0.000 2.522 246 A HA 0.632 4.952 4.320 -0.000 0.000 0.291 246 A C 0.544 177.934 177.584 -0.323 0.000 1.039 246 A CA -0.240 51.541 52.037 -0.428 0.000 0.643 246 A CB -0.140 18.514 19.000 -0.578 0.000 1.310 246 A HN 1.372 nan 8.150 nan 0.000 0.436 247 G N -1.589 107.111 108.800 -0.165 0.000 2.391 247 G HA2 0.490 4.449 3.960 -0.000 0.000 0.204 247 G HA3 0.490 4.449 3.960 -0.000 0.000 0.204 247 G C 0.582 175.538 174.900 0.092 0.000 1.012 247 G CA 1.241 46.353 45.100 0.021 0.000 0.651 247 G HN 2.643 nan 8.290 nan 0.000 0.494 248 A N -0.819 122.060 122.820 0.098 0.000 2.533 248 A HA 0.768 5.088 4.320 -0.000 0.000 0.293 248 A C -0.537 177.184 177.584 0.229 0.000 1.228 248 A CA -0.184 51.967 52.037 0.190 0.000 0.689 248 A CB 0.435 19.593 19.000 0.264 0.000 1.303 248 A HN 1.559 nan 8.150 nan 0.000 0.444 249 F N 1.107 121.141 119.950 0.140 0.000 2.629 249 F HA 0.332 4.858 4.527 -0.000 0.000 0.377 249 F C 1.305 177.268 175.800 0.273 0.000 1.101 249 F CA 1.391 59.480 58.000 0.149 0.000 1.301 249 F CB 0.306 39.353 39.000 0.079 0.000 1.062 249 F HN 1.998 nan 8.300 nan 0.000 0.583 250 A N 3.161 125.620 122.820 -0.602 0.000 3.132 250 A HA -0.151 4.169 4.320 -0.000 0.000 0.266 250 A C 0.580 178.272 177.584 0.180 0.000 1.216 250 A CA 0.984 52.891 52.037 -0.216 0.000 0.985 250 A CB -2.483 16.553 19.000 0.061 0.000 1.102 250 A HN 2.026 nan 8.150 nan 0.000 0.833 251 A N 0.604 123.449 122.820 0.041 0.000 2.478 251 A HA 0.644 4.964 4.320 -0.000 0.000 0.327 251 A C 0.536 178.065 177.584 -0.091 0.000 1.431 251 A CA 0.897 52.887 52.037 -0.079 0.000 1.014 251 A CB -0.351 18.544 19.000 -0.174 0.000 1.143 251 A HN 1.938 nan 8.150 nan 0.000 0.532 252 T N -2.168 112.340 114.554 -0.077 0.000 2.864 252 T HA 0.577 4.927 4.350 -0.000 0.000 0.299 252 T C 0.304 174.941 174.700 -0.106 0.000 1.166 252 T CA -0.465 61.590 62.100 -0.076 0.000 1.007 252 T CB 0.559 69.431 68.868 0.007 0.000 1.219 252 T HN 0.130 nan 8.240 nan 0.000 0.506 253 F N 0.601 120.576 119.950 0.041 0.000 2.259 253 F HA 0.076 4.603 4.527 -0.000 0.000 0.298 253 F C 1.983 177.793 175.800 0.016 0.000 1.088 253 F CA 0.853 58.938 58.000 0.142 0.000 1.358 253 F CB -0.323 38.773 39.000 0.159 0.000 1.040 253 F HN 0.547 nan 8.300 nan 0.000 0.505 254 D N -0.117 120.352 120.400 0.115 0.000 2.097 254 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 254 D C 1.942 178.112 176.300 -0.216 0.000 0.984 254 D CA 1.039 55.019 54.000 -0.034 0.000 0.826 254 D CB -0.446 40.335 40.800 -0.031 0.000 0.973 254 D HN 0.067 nan 8.370 nan 0.000 0.460 255 N N 0.171 118.680 118.700 -0.318 0.000 2.166 255 N HA -0.072 4.668 4.740 -0.000 0.000 0.186 255 N C 1.865 176.830 175.510 -0.907 0.000 1.019 255 N CA 1.300 53.939 53.050 -0.685 0.000 0.856 255 N CB -0.614 37.444 38.487 -0.715 0.000 0.993 255 N HN 0.252 nan 8.380 nan 0.000 0.426 256 G N 0.969 109.389 108.800 -0.633 0.000 2.414 256 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.215 256 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.215 256 G C 1.588 175.960 174.900 -0.879 0.000 1.188 256 G CA 0.761 45.455 45.100 -0.676 0.000 0.783 256 G HN 0.312 nan 8.290 nan 0.000 0.537 257 R N -0.079 119.939 120.500 -0.802 0.000 2.091 257 R HA -0.096 4.244 4.340 -0.000 0.000 0.238 257 R C 2.556 178.643 176.300 -0.355 0.000 1.136 257 R CA 2.070 57.860 56.100 -0.517 0.000 0.959 257 R CB -0.608 29.630 30.300 -0.104 0.000 0.856 257 R HN 0.355 nan 8.270 nan 0.000 0.437 258 T N 0.136 114.494 114.554 -0.325 0.000 2.668 258 T HA -0.196 4.154 4.350 -0.000 0.000 0.262 258 T C 1.398 175.966 174.700 -0.219 0.000 1.045 258 T CA 1.509 63.457 62.100 -0.254 0.000 1.152 258 T CB -0.656 68.056 68.868 -0.260 0.000 0.864 258 T HN 0.348 nan 8.240 nan 0.000 0.419 259 Y N 2.094 122.157 120.300 -0.396 0.000 2.114 259 Y HA -0.117 4.433 4.550 -0.000 0.000 0.282 259 Y C 2.047 177.862 175.900 -0.141 0.000 1.165 259 Y CA 1.040 59.021 58.100 -0.199 0.000 1.148 259 Y CB -0.777 37.583 38.460 -0.166 0.000 0.972 259 Y HN 0.139 nan 8.280 nan 0.000 0.504 260 L N -1.083 119.912 121.223 -0.381 0.000 2.093 260 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 260 L C 2.448 179.094 176.870 -0.374 0.000 1.085 260 L CA 1.478 56.076 54.840 -0.404 0.000 0.755 260 L CB -0.729 41.171 42.059 -0.264 0.000 0.904 260 L HN 0.128 nan 8.230 nan 0.000 0.435 261 S N -0.010 115.490 115.700 -0.333 0.000 2.355 261 S HA -0.108 4.362 4.470 -0.000 0.000 0.222 261 S C 1.725 176.115 174.600 -0.350 0.000 1.031 261 S CA 1.140 59.161 58.200 -0.298 0.000 0.993 261 S CB -0.314 62.741 63.200 -0.241 0.000 0.859 261 S HN 0.448 nan 8.310 nan 0.000 0.453 262 N N 1.545 120.002 118.700 -0.405 0.000 2.188 262 N HA -0.007 4.733 4.740 -0.000 0.000 0.184 262 N C 1.686 176.653 175.510 -0.905 0.000 1.018 262 N CA 0.596 53.313 53.050 -0.555 0.000 0.858 262 N CB -0.587 37.621 38.487 -0.465 0.000 0.989 262 N HN 0.237 nan 8.380 nan 0.000 0.426 263 L N 1.734 122.385 121.223 -0.954 0.000 2.017 263 L HA -0.007 4.333 4.340 -0.000 0.000 0.208 263 L C 1.982 178.514 176.870 -0.563 0.000 1.073 263 L CA 1.292 55.557 54.840 -0.959 0.000 0.745 263 L CB -0.687 40.841 42.059 -0.884 0.000 0.894 263 L HN 0.066 nan 8.230 nan 0.000 0.432 264 I N -0.648 119.679 120.570 -0.405 0.000 2.264 264 I HA -0.297 3.872 4.170 -0.000 0.000 0.248 264 I C 2.373 178.353 176.117 -0.229 0.000 1.111 264 I CA 0.951 62.101 61.300 -0.250 0.000 1.382 264 I CB -0.427 37.460 38.000 -0.188 0.000 1.060 264 I HN 0.413 nan 8.210 nan 0.000 0.418 265 Q N -0.482 119.158 119.800 -0.267 0.000 2.096 265 Q HA -0.191 4.149 4.340 -0.000 0.000 0.197 265 Q C 2.098 177.981 176.000 -0.194 0.000 0.964 265 Q CA 1.457 57.136 55.803 -0.206 0.000 0.838 265 Q CB -0.702 27.918 28.738 -0.196 0.000 0.906 265 Q HN 0.569 nan 8.270 nan 0.000 0.444 266 H N 1.346 120.183 119.070 -0.387 0.000 2.319 266 H HA -0.105 4.451 4.556 -0.000 0.000 0.299 266 H C 1.845 177.068 175.328 -0.175 0.000 1.092 266 H CA 2.222 58.079 56.048 -0.318 0.000 1.302 266 H CB -0.067 29.341 29.762 -0.590 0.000 1.373 266 H HN 0.086 nan 8.280 nan 0.000 0.497 267 V N -0.608 119.156 119.914 -0.249 0.000 2.828 267 V HA -0.179 3.941 4.120 -0.000 0.000 0.260 267 V C 1.772 177.785 176.094 -0.135 0.000 1.101 267 V CA 1.908 64.108 62.300 -0.167 0.000 1.123 267 V CB -0.617 31.147 31.823 -0.099 0.000 0.704 267 V HN 0.341 nan 8.190 nan 0.000 0.493 268 K N 0.073 120.384 120.400 -0.148 0.000 2.442 268 K HA 0.021 4.341 4.320 -0.000 0.000 0.198 268 K C 0.722 177.265 176.600 -0.095 0.000 1.044 268 K CA 0.592 56.818 56.287 -0.103 0.000 0.948 268 K CB -0.015 32.427 32.500 -0.097 0.000 0.762 268 K HN 0.444 nan 8.250 nan 0.000 0.472 269 R N -1.068 119.348 120.500 -0.142 0.000 2.869 269 R HA 0.331 4.670 4.340 -0.000 0.000 0.263 269 R C 0.366 176.592 176.300 -0.123 0.000 1.066 269 R CA -0.574 55.458 56.100 -0.112 0.000 0.960 269 R CB 0.767 31.001 30.300 -0.111 0.000 1.221 269 R HN 0.107 nan 8.270 nan 0.000 0.474 270 G N -0.307 108.464 108.800 -0.049 0.000 2.624 270 G HA2 0.317 4.276 3.960 -0.000 0.000 0.217 270 G HA3 0.317 4.276 3.960 -0.000 0.000 0.217 270 G C -0.273 174.671 174.900 0.073 0.000 1.506 270 G CA 0.259 45.374 45.100 0.024 0.000 1.072 270 G HN 0.588 nan 8.290 nan 0.000 0.568 271 T N -3.056 111.595 114.554 0.162 0.000 2.883 271 T HA 0.542 4.892 4.350 -0.000 0.000 0.284 271 T C -2.040 172.751 174.700 0.151 0.000 1.041 271 T CA -1.310 60.935 62.100 0.243 0.000 1.007 271 T CB 1.913 70.997 68.868 0.361 0.000 1.220 271 T HN 0.099 nan 8.240 nan 0.000 0.552 272 P HA -0.069 nan 4.420 nan 0.000 0.217 272 P C 1.277 178.590 177.300 0.022 0.000 1.151 272 P CA 1.342 64.440 63.100 -0.004 0.000 0.849 272 P CB 0.107 31.661 31.700 -0.243 0.000 0.787 273 K N -1.077 119.377 120.400 0.090 0.000 2.044 273 K HA 0.036 4.356 4.320 -0.000 0.000 0.204 273 K C 0.671 177.257 176.600 -0.023 0.000 1.049 273 K CA 0.851 57.165 56.287 0.044 0.000 0.945 273 K CB 0.165 32.714 32.500 0.082 0.000 0.724 273 K HN 0.090 nan 8.250 nan 0.000 0.440 274 R N 0.858 121.342 120.500 -0.027 0.000 2.352 274 R HA 0.181 4.521 4.340 -0.000 0.000 0.304 274 R C -2.394 173.904 176.300 -0.004 0.000 1.104 274 R CA -1.387 54.671 56.100 -0.071 0.000 0.991 274 R CB 1.541 31.716 30.300 -0.209 0.000 1.140 274 R HN 0.087 nan 8.270 nan 0.000 0.540 275 P HA 0.031 nan 4.420 nan 0.000 0.251 275 P C 0.834 178.132 177.300 -0.004 0.000 1.198 275 P CA 0.273 63.377 63.100 0.007 0.000 0.847 275 P CB 0.625 32.326 31.700 0.001 0.000 1.082 276 K N 0.479 120.873 120.400 -0.009 0.000 2.025 276 K HA -0.029 4.291 4.320 -0.000 0.000 0.207 276 K C 0.932 177.529 176.600 -0.006 0.000 1.049 276 K CA 0.870 57.151 56.287 -0.009 0.000 0.933 276 K CB 0.111 32.605 32.500 -0.011 0.000 0.714 276 K HN 0.024 nan 8.250 nan 0.000 0.438 277 R N 0.349 120.849 120.500 0.001 0.000 2.486 277 R HA 0.317 4.656 4.340 -0.000 0.000 0.286 277 R C -0.361 175.951 176.300 0.021 0.000 0.999 277 R CA -0.470 55.636 56.100 0.011 0.000 0.993 277 R CB 1.614 31.927 30.300 0.021 0.000 1.084 277 R HN 0.205 nan 8.270 nan 0.000 0.487 278 A N 3.043 125.872 122.820 0.015 0.000 2.433 278 A HA 0.194 4.514 4.320 -0.000 0.000 0.250 278 A C 0.114 177.736 177.584 0.063 0.000 1.113 278 A CA 0.101 52.146 52.037 0.014 0.000 0.794 278 A CB 0.138 19.136 19.000 -0.003 0.000 1.067 278 A HN 0.669 nan 8.150 nan 0.000 0.510 279 I N 0.266 120.884 120.570 0.080 0.000 2.382 279 I HA 0.209 4.379 4.170 -0.000 0.000 0.285 279 I C 0.274 176.462 176.117 0.118 0.000 1.007 279 I CA -0.167 61.223 61.300 0.149 0.000 1.142 279 I CB 1.424 39.579 38.000 0.259 0.000 1.289 279 I HN 0.781 nan 8.210 nan 0.000 0.453 280 E N 4.892 125.161 120.200 0.116 0.000 2.498 280 E HA 0.065 4.415 4.350 -0.000 0.000 0.252 280 E C -0.811 175.845 176.600 0.094 0.000 1.025 280 E CA 0.500 56.947 56.400 0.079 0.000 0.938 280 E CB 0.542 30.339 29.700 0.161 0.000 0.947 280 E HN 0.515 nan 8.360 nan 0.000 0.478 281 T N 4.806 119.341 114.554 -0.031 0.000 2.841 281 T HA 0.289 4.639 4.350 -0.000 0.000 0.285 281 T C -1.325 173.301 174.700 -0.123 0.000 0.991 281 T CA -0.465 61.659 62.100 0.039 0.000 0.966 281 T CB 0.412 69.306 68.868 0.043 0.000 0.962 281 T HN 0.277 nan 8.240 nan 0.000 0.438 282 Y N 2.641 123.003 120.300 0.103 0.000 2.334 282 Y HA 0.455 5.005 4.550 -0.000 0.000 0.336 282 Y C 0.481 176.461 175.900 0.133 0.000 0.960 282 Y CA -1.087 57.076 58.100 0.105 0.000 1.164 282 Y CB 0.738 39.266 38.460 0.113 0.000 1.155 282 Y HN 0.407 nan 8.280 nan 0.000 0.478 283 L N 4.233 125.583 121.223 0.212 0.000 2.453 283 L HA 0.047 4.387 4.340 -0.000 0.000 0.272 283 L C -0.484 176.583 176.870 0.328 0.000 1.182 283 L CA 0.201 55.173 54.840 0.219 0.000 0.858 283 L CB 0.320 42.471 42.059 0.154 0.000 1.120 283 L HN 0.566 nan 8.230 nan 0.000 0.474 284 F N 3.795 123.876 119.950 0.218 0.000 2.382 284 F HA 0.669 5.196 4.527 -0.000 0.000 0.361 284 F C -0.007 176.012 175.800 0.365 0.000 1.109 284 F CA -0.328 57.833 58.000 0.269 0.000 1.031 284 F CB 0.784 39.941 39.000 0.262 0.000 1.234 284 F HN 0.522 nan 8.300 nan 0.000 0.445 285 A N 5.105 127.755 122.820 -0.283 0.000 2.593 285 A HA 0.520 4.840 4.320 -0.000 0.000 0.304 285 A C 0.251 177.758 177.584 -0.128 0.000 1.233 285 A CA -0.501 51.398 52.037 -0.230 0.000 0.661 285 A CB 0.785 19.498 19.000 -0.478 0.000 1.338 285 A HN 0.663 nan 8.150 nan 0.000 0.495 286 M N -0.338 119.149 119.600 -0.189 0.000 2.064 286 M HA 0.265 4.745 4.480 -0.000 0.000 0.260 286 M C -0.426 175.536 176.300 -0.562 0.000 1.073 286 M CA 1.812 56.788 55.300 -0.540 0.000 1.124 286 M CB -0.645 31.427 32.600 -0.880 0.000 1.326 286 M HN 0.489 nan 8.290 nan 0.000 0.410 287 F N -0.006 119.978 119.950 0.056 0.000 2.556 287 F HA 0.349 4.876 4.527 -0.000 0.000 0.327 287 F C -0.082 175.760 175.800 0.069 0.000 1.059 287 F CA -1.823 56.230 58.000 0.089 0.000 0.953 287 F CB 0.396 39.464 39.000 0.113 0.000 1.227 287 F HN -0.169 nan 8.300 nan 0.000 0.478 288 D N 1.553 122.119 120.400 0.278 0.000 2.382 288 D HA 0.064 4.704 4.640 -0.000 0.000 0.259 288 D C -0.320 176.074 176.300 0.157 0.000 1.224 288 D CA 0.241 54.338 54.000 0.163 0.000 0.894 288 D CB 0.375 41.251 40.800 0.125 0.000 1.127 288 D HN 0.510 nan 8.370 nan 0.000 0.487 289 E N 1.886 122.167 120.200 0.135 0.000 1.893 289 E HA 0.015 4.365 4.350 -0.000 0.000 0.269 289 E C 0.814 177.459 176.600 0.075 0.000 1.129 289 E CA -0.376 56.102 56.400 0.129 0.000 0.904 289 E CB 0.248 30.044 29.700 0.160 0.000 1.077 289 E HN 0.319 nan 8.360 nan 0.000 0.407 290 N N 2.776 121.508 118.700 0.053 0.000 2.571 290 N HA -0.142 4.598 4.740 -0.000 0.000 0.189 290 N C 0.755 176.290 175.510 0.042 0.000 1.154 290 N CA 0.653 53.716 53.050 0.022 0.000 0.907 290 N CB 0.167 38.673 38.487 0.031 0.000 0.977 290 N HN 0.229 nan 8.380 nan 0.000 0.449 291 K N 0.023 120.458 120.400 0.058 0.000 2.323 291 K HA 0.098 4.418 4.320 -0.000 0.000 0.197 291 K C 0.281 176.918 176.600 0.061 0.000 1.043 291 K CA 0.233 56.554 56.287 0.056 0.000 0.997 291 K CB 0.332 32.865 32.500 0.055 0.000 0.807 291 K HN 0.265 nan 8.250 nan 0.000 0.497 292 K N 1.295 121.741 120.400 0.076 0.000 2.149 292 K HA 0.111 4.431 4.320 -0.000 0.000 0.245 292 K C 0.232 176.883 176.600 0.085 0.000 1.024 292 K CA 0.042 56.379 56.287 0.084 0.000 0.899 292 K CB 0.418 32.990 32.500 0.120 0.000 1.038 292 K HN -0.132 nan 8.250 nan 0.000 0.496 293 Q N 0.694 120.543 119.800 0.082 0.000 2.416 293 Q HA 0.383 4.723 4.340 -0.000 0.000 0.281 293 Q C -2.302 173.750 176.000 0.087 0.000 1.067 293 Q CA -1.777 54.076 55.803 0.083 0.000 0.809 293 Q CB 1.692 30.466 28.738 0.059 0.000 1.418 293 Q HN 0.527 nan 8.270 nan 0.000 0.411 294 P HA 0.137 nan 4.420 nan 0.000 0.307 294 P C 0.584 177.972 177.300 0.147 0.000 1.306 294 P CA -0.217 62.949 63.100 0.110 0.000 0.742 294 P CB 0.966 32.728 31.700 0.102 0.000 1.349 295 E N -0.162 120.127 120.200 0.149 0.000 2.086 295 E HA -0.203 4.147 4.350 -0.000 0.000 0.205 295 E C 1.766 178.520 176.600 0.258 0.000 1.027 295 E CA 1.751 58.264 56.400 0.189 0.000 0.830 295 E CB -1.317 28.490 29.700 0.180 0.000 0.751 295 E HN 0.146 nan 8.360 nan 0.000 0.456 296 V N 1.015 121.078 119.914 0.249 0.000 2.546 296 V HA -0.212 3.908 4.120 -0.000 0.000 0.254 296 V C 1.450 177.720 176.094 0.294 0.000 1.076 296 V CA 2.319 64.770 62.300 0.253 0.000 1.087 296 V CB -0.426 31.564 31.823 0.278 0.000 0.674 296 V HN 0.308 nan 8.190 nan 0.000 0.470 297 E N -0.157 120.258 120.200 0.359 0.000 2.511 297 E HA -0.070 4.280 4.350 -0.000 0.000 0.196 297 E C 1.444 178.238 176.600 0.325 0.000 1.066 297 E CA 0.353 57.039 56.400 0.476 0.000 0.871 297 E CB -0.030 29.872 29.700 0.336 0.000 0.863 297 E HN 0.664 nan 8.360 nan 0.000 0.520 298 K N 0.196 120.663 120.400 0.112 0.000 2.397 298 K HA 0.114 4.434 4.320 -0.000 0.000 0.202 298 K C 0.370 176.675 176.600 -0.491 0.000 1.022 298 K CA 0.075 56.269 56.287 -0.156 0.000 1.141 298 K CB 0.580 32.914 32.500 -0.276 0.000 0.857 298 K HN 0.093 nan 8.250 nan 0.000 0.514 299 H N -1.010 118.118 119.070 0.096 0.000 2.767 299 H HA 0.136 4.691 4.556 -0.000 0.000 0.235 299 H C -0.193 175.063 175.328 -0.119 0.000 1.256 299 H CA -0.277 55.756 56.048 -0.026 0.000 0.957 299 H CB 0.112 29.801 29.762 -0.120 0.000 2.117 299 H HN 0.075 nan 8.280 nan 0.000 0.602 300 F N 0.940 120.953 119.950 0.105 0.000 2.727 300 F HA 0.238 4.765 4.527 -0.000 0.000 0.302 300 F C 1.878 177.677 175.800 -0.002 0.000 1.097 300 F CA -0.115 57.937 58.000 0.087 0.000 1.330 300 F CB 0.630 39.689 39.000 0.098 0.000 1.084 300 F HN 0.160 nan 8.300 nan 0.000 0.578 301 G N 0.035 108.915 108.800 0.133 0.000 2.491 301 G HA2 0.275 4.234 3.960 -0.000 0.000 0.242 301 G HA3 0.275 4.234 3.960 -0.000 0.000 0.242 301 G C 0.447 175.371 174.900 0.041 0.000 1.266 301 G CA -0.301 44.842 45.100 0.072 0.000 0.844 301 G HN 0.125 nan 8.290 nan 0.000 0.571 302 L N 0.661 121.925 121.223 0.069 0.000 2.554 302 L HA 0.426 4.766 4.340 -0.000 0.000 0.225 302 L C 0.103 176.823 176.870 -0.250 0.000 1.104 302 L CA 0.474 55.335 54.840 0.035 0.000 0.866 302 L CB -0.453 41.764 42.059 0.264 0.000 1.047 302 L HN 0.427 nan 8.230 nan 0.000 0.468 303 F N -2.662 117.125 119.950 -0.272 0.000 2.603 303 F HA 0.479 5.006 4.527 -0.000 0.000 0.317 303 F C -0.094 175.673 175.800 -0.055 0.000 1.066 303 F CA -1.057 56.839 58.000 -0.173 0.000 0.941 303 F CB 1.606 40.575 39.000 -0.052 0.000 1.291 303 F HN -0.366 nan 8.300 nan 0.000 0.472 304 F N 1.585 121.771 119.950 0.393 0.000 2.380 304 F HA 0.378 4.905 4.527 -0.000 0.000 0.321 304 F C -1.460 174.556 175.800 0.360 0.000 1.103 304 F CA -2.014 56.178 58.000 0.320 0.000 1.067 304 F CB 0.216 39.361 39.000 0.242 0.000 1.265 304 F HN 0.247 nan 8.300 nan 0.000 0.517 305 P HA -0.147 nan 4.420 nan 0.000 0.220 305 P C 0.514 177.927 177.300 0.188 0.000 1.144 305 P CA 1.258 64.460 63.100 0.169 0.000 0.800 305 P CB 0.062 31.826 31.700 0.107 0.000 0.772 306 N N -0.217 118.669 118.700 0.310 0.000 2.575 306 N HA -0.054 4.686 4.740 -0.000 0.000 0.192 306 N C 0.517 176.269 175.510 0.403 0.000 1.200 306 N CA 0.488 53.710 53.050 0.286 0.000 0.897 306 N CB -0.414 38.220 38.487 0.246 0.000 0.990 306 N HN 0.200 nan 8.380 nan 0.000 0.449 307 K N -1.533 119.152 120.400 0.474 0.000 3.426 307 K HA -0.184 4.136 4.320 -0.000 0.000 0.315 307 K C -0.664 176.335 176.600 0.664 0.000 1.293 307 K CA 0.653 57.271 56.287 0.551 0.000 0.955 307 K CB -0.946 31.756 32.500 0.336 0.000 1.238 307 K HN 0.404 nan 8.250 nan 0.000 0.441 308 W N 2.992 124.546 121.300 0.423 0.000 2.361 308 W HA 0.182 4.842 4.660 -0.000 0.000 0.309 308 W C 0.379 176.969 176.519 0.118 0.000 1.122 308 W CA -0.354 57.163 57.345 0.286 0.000 1.208 308 W CB 0.622 30.232 29.460 0.250 0.000 1.246 308 W HN 0.062 nan 8.180 nan 0.000 0.490 309 Q N 3.585 123.050 119.800 -0.558 0.000 2.469 309 Q HA -0.108 4.232 4.340 -0.000 0.000 0.279 309 Q C 0.837 176.585 176.000 -0.419 0.000 1.097 309 Q CA 0.894 56.171 55.803 -0.877 0.000 0.951 309 Q CB 1.149 29.380 28.738 -0.843 0.000 1.297 309 Q HN 0.523 nan 8.270 nan 0.000 0.465 310 K N 0.649 120.623 120.400 -0.711 0.000 2.350 310 K HA 0.023 4.343 4.320 -0.000 0.000 0.196 310 K C 0.709 176.998 176.600 -0.518 0.000 1.084 310 K CA 0.603 56.460 56.287 -0.716 0.000 0.967 310 K CB 0.553 32.255 32.500 -1.329 0.000 0.950 310 K HN 0.467 nan 8.250 nan 0.000 0.512 311 Y N 0.237 120.449 120.300 -0.146 0.000 2.500 311 Y HA 0.214 4.764 4.550 -0.000 0.000 0.246 311 Y C -0.151 175.643 175.900 -0.178 0.000 1.146 311 Y CA -1.295 56.739 58.100 -0.111 0.000 1.230 311 Y CB -0.221 38.167 38.460 -0.120 0.000 1.214 311 Y HN 0.045 nan 8.280 nan 0.000 0.526 312 N N 1.204 119.804 118.700 -0.168 0.000 2.688 312 N HA -0.206 4.534 4.740 -0.000 0.000 0.258 312 N C -1.023 174.332 175.510 -0.258 0.000 1.016 312 N CA 0.234 53.148 53.050 -0.227 0.000 0.747 312 N CB -1.104 37.297 38.487 -0.143 0.000 0.895 312 N HN 0.384 nan 8.380 nan 0.000 0.543 313 L N -0.051 120.948 121.223 -0.374 0.000 2.475 313 L HA 0.306 4.645 4.340 -0.000 0.000 0.253 313 L C 1.124 177.569 176.870 -0.707 0.000 1.198 313 L CA -0.547 53.954 54.840 -0.564 0.000 0.814 313 L CB 0.493 42.077 42.059 -0.792 0.000 1.134 313 L HN 0.388 nan 8.230 nan 0.000 0.478 314 N N 0.260 118.556 118.700 -0.674 0.000 2.569 314 N HA 0.197 4.936 4.740 -0.000 0.000 0.254 314 N C -0.066 175.167 175.510 -0.462 0.000 1.004 314 N CA -0.289 52.476 53.050 -0.474 0.000 0.904 314 N CB 0.907 39.234 38.487 -0.267 0.000 1.165 314 N HN 0.365 nan 8.380 nan 0.000 0.513 315 F N 1.524 121.427 119.950 -0.079 0.000 2.416 315 F HA 0.225 4.752 4.527 -0.000 0.000 0.296 315 F C 1.241 176.996 175.800 -0.074 0.000 1.099 315 F CA 0.098 58.050 58.000 -0.079 0.000 1.427 315 F CB -0.108 38.850 39.000 -0.071 0.000 1.079 315 F HN 0.363 nan 8.300 nan 0.000 0.536 316 S N 0.000 115.745 115.700 0.075 0.000 2.498 316 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 316 S CA 0.000 58.215 58.200 0.024 0.000 1.107 316 S CB 0.000 63.201 63.200 0.001 0.000 0.593 316 S HN 0.000 nan 8.310 nan 0.000 0.517