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 3em5_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 0.000 176.047 176.094 -0.078 0.000 1.182 2 V CA 0.000 62.259 62.300 -0.068 0.000 1.235 2 V CB 0.000 31.831 31.823 0.013 0.000 1.184 3 G N 2.862 111.537 108.800 -0.208 0.000 2.552 3 G HA2 0.745 4.705 3.960 -0.000 0.000 0.324 3 G HA3 0.745 4.705 3.960 -0.000 0.000 0.324 3 G C -1.376 173.631 174.900 0.179 0.000 1.217 3 G CA -0.661 44.433 45.100 -0.010 0.000 0.989 3 G HN 1.133 nan 8.290 nan 0.000 0.490 4 V N -0.365 119.748 119.914 0.332 0.000 2.569 4 V HA 0.229 4.349 4.120 -0.000 0.000 0.301 4 V C -0.113 176.209 176.094 0.380 0.000 1.044 4 V CA -0.968 61.490 62.300 0.263 0.000 0.874 4 V CB 1.225 33.032 31.823 -0.027 0.000 1.002 4 V HN 0.967 nan 8.190 nan 0.000 0.424 5 C N 4.619 124.139 119.300 0.367 0.000 2.657 5 C HA 0.178 4.638 4.460 -0.000 0.000 0.420 5 C C 0.113 175.342 174.990 0.400 0.000 1.323 5 C CA -0.156 59.085 59.018 0.372 0.000 1.894 5 C CB -0.638 27.434 27.740 0.553 0.000 2.681 5 C HN 0.790 nan 8.230 nan 0.000 0.613 6 Y N 2.593 123.039 120.300 0.245 0.000 2.854 6 Y HA 0.515 5.065 4.550 -0.000 0.000 0.330 6 Y C 0.370 176.443 175.900 0.289 0.000 1.037 6 Y CA -1.169 57.089 58.100 0.263 0.000 1.263 6 Y CB 0.264 38.867 38.460 0.238 0.000 1.120 6 Y HN 0.786 nan 8.280 nan 0.000 0.532 7 G N 4.663 113.695 108.800 0.387 0.000 2.372 7 G HA2 0.410 4.370 3.960 -0.000 0.000 0.283 7 G HA3 0.410 4.370 3.960 -0.000 0.000 0.283 7 G C 0.039 175.013 174.900 0.124 0.000 1.177 7 G CA -0.680 44.562 45.100 0.236 0.000 0.842 7 G HN 0.722 nan 8.290 nan 0.000 0.503 8 M N 1.276 120.871 119.600 -0.009 0.000 2.589 8 M HA 0.183 4.663 4.480 -0.000 0.000 0.344 8 M C 0.843 177.155 176.300 0.020 0.000 1.168 8 M CA 0.067 55.352 55.300 -0.024 0.000 0.956 8 M CB 0.826 33.325 32.600 -0.167 0.000 1.370 8 M HN 0.455 nan 8.290 nan 0.000 0.518 9 Q N 1.537 121.363 119.800 0.043 0.000 3.181 9 Q HA 0.339 4.679 4.340 -0.000 0.000 0.293 9 Q C -0.101 175.927 176.000 0.047 0.000 1.406 9 Q CA -0.405 55.419 55.803 0.036 0.000 1.026 9 Q CB 0.389 29.147 28.738 0.034 0.000 1.630 9 Q HN 0.433 nan 8.270 nan 0.000 0.553 10 G N 0.837 109.662 108.800 0.041 0.000 2.740 10 G HA2 0.155 4.114 3.960 -0.000 0.000 0.296 10 G HA3 0.155 4.114 3.960 -0.000 0.000 0.296 10 G C -0.015 174.896 174.900 0.018 0.000 1.439 10 G CA -0.799 44.324 45.100 0.039 0.000 1.066 10 G HN 0.476 nan 8.290 nan 0.000 0.527 11 N N 0.705 119.414 118.700 0.016 0.000 2.467 11 N HA -0.051 4.689 4.740 -0.000 0.000 0.184 11 N C 0.791 176.298 175.510 -0.004 0.000 1.106 11 N CA 0.667 53.721 53.050 0.007 0.000 0.892 11 N CB 0.221 38.715 38.487 0.012 0.000 0.969 11 N HN 0.431 nan 8.380 nan 0.000 0.454 12 N N 0.227 118.922 118.700 -0.008 0.000 2.351 12 N HA 0.121 4.861 4.740 -0.000 0.000 0.254 12 N C -0.834 174.626 175.510 -0.082 0.000 1.241 12 N CA -0.368 52.665 53.050 -0.028 0.000 0.883 12 N CB -0.250 38.237 38.487 0.000 0.000 1.202 12 N HN 0.144 nan 8.380 nan 0.000 0.512 13 L N 0.607 121.763 121.223 -0.111 0.000 2.375 13 L HA 0.507 4.847 4.340 -0.000 0.000 0.271 13 L C -1.799 174.926 176.870 -0.241 0.000 1.107 13 L CA -1.819 52.869 54.840 -0.253 0.000 0.806 13 L CB 0.179 42.124 42.059 -0.190 0.000 1.146 13 L HN -0.118 nan 8.230 nan 0.000 0.447 14 P HA 0.139 nan 4.420 nan 0.000 0.270 14 P C -2.473 174.746 177.300 -0.134 0.000 1.223 14 P CA -0.857 62.098 63.100 -0.242 0.000 0.785 14 P CB -0.254 31.264 31.700 -0.303 0.000 0.923 15 P HA -0.071 nan 4.420 nan 0.000 0.264 15 P C 1.040 178.339 177.300 -0.000 0.000 1.183 15 P CA 0.190 63.274 63.100 -0.027 0.000 0.763 15 P CB 0.276 31.961 31.700 -0.025 0.000 0.807 16 V N 2.728 122.674 119.914 0.052 0.000 2.313 16 V HA -0.336 3.784 4.120 -0.000 0.000 0.253 16 V C 2.257 178.378 176.094 0.044 0.000 1.070 16 V CA 2.767 65.132 62.300 0.109 0.000 1.057 16 V CB -1.404 30.490 31.823 0.119 0.000 0.653 16 V HN 0.735 nan 8.190 nan 0.000 0.450 17 S N -0.483 115.228 115.700 0.019 0.000 2.368 17 S HA -0.246 4.223 4.470 -0.000 0.000 0.225 17 S C 1.810 176.405 174.600 -0.009 0.000 1.030 17 S CA 1.598 59.800 58.200 0.002 0.000 0.999 17 S CB -0.484 62.717 63.200 0.002 0.000 0.844 17 S HN 0.723 nan 8.310 nan 0.000 0.459 18 E N 0.941 121.131 120.200 -0.016 0.000 2.077 18 E HA -0.080 4.270 4.350 -0.000 0.000 0.193 18 E C 2.145 178.733 176.600 -0.021 0.000 0.989 18 E CA 1.283 57.669 56.400 -0.023 0.000 0.800 18 E CB -0.423 29.253 29.700 -0.042 0.000 0.746 18 E HN 0.404 nan 8.360 nan 0.000 0.452 19 V N 1.788 121.686 119.914 -0.028 0.000 2.324 19 V HA -0.277 3.843 4.120 -0.000 0.000 0.250 19 V C 2.218 178.351 176.094 0.065 0.000 1.060 19 V CA 1.277 63.569 62.300 -0.014 0.000 1.042 19 V CB -0.425 31.302 31.823 -0.160 0.000 0.650 19 V HN 0.317 nan 8.190 nan 0.000 0.450 20 I N 0.466 121.034 120.570 -0.002 0.000 2.394 20 I HA -0.155 4.015 4.170 -0.000 0.000 0.251 20 I C 2.640 178.773 176.117 0.027 0.000 1.136 20 I CA 1.778 63.066 61.300 -0.021 0.000 1.425 20 I CB -1.575 36.386 38.000 -0.065 0.000 1.079 20 I HN 0.324 nan 8.210 nan 0.000 0.425 21 A N 0.793 123.621 122.820 0.013 0.000 1.898 21 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 21 A C 2.273 179.866 177.584 0.015 0.000 1.181 21 A CA 1.056 53.100 52.037 0.013 0.000 0.620 21 A CB -0.826 18.177 19.000 0.005 0.000 0.819 21 A HN 0.344 nan 8.150 nan 0.000 0.442 22 L N -1.357 119.856 121.223 -0.016 0.000 2.079 22 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 22 L C 2.183 178.964 176.870 -0.149 0.000 1.081 22 L CA 1.811 56.582 54.840 -0.115 0.000 0.752 22 L CB -0.971 40.937 42.059 -0.251 0.000 0.896 22 L HN 0.495 nan 8.230 nan 0.000 0.433 23 Y N -0.056 120.126 120.300 -0.197 0.000 2.163 23 Y HA -0.220 4.329 4.550 -0.000 0.000 0.288 23 Y C 2.546 178.397 175.900 -0.082 0.000 1.136 23 Y CA 1.914 59.908 58.100 -0.177 0.000 1.147 23 Y CB -0.157 38.202 38.460 -0.169 0.000 0.987 23 Y HN 0.140 nan 8.280 nan 0.000 0.509 24 K N 0.165 120.631 120.400 0.111 0.000 2.057 24 K HA -0.208 4.112 4.320 -0.000 0.000 0.206 24 K C 2.081 178.718 176.600 0.061 0.000 1.050 24 K CA 1.383 57.710 56.287 0.066 0.000 0.935 24 K CB -0.183 32.338 32.500 0.036 0.000 0.715 24 K HN 0.144 nan 8.250 nan 0.000 0.439 25 K N 0.849 121.281 120.400 0.054 0.000 2.160 25 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 25 K C 1.183 177.846 176.600 0.104 0.000 1.047 25 K CA 1.502 57.829 56.287 0.067 0.000 0.930 25 K CB 0.092 32.630 32.500 0.063 0.000 0.720 25 K HN -0.046 nan 8.250 nan 0.000 0.450 26 S N 0.988 116.760 115.700 0.120 0.000 2.577 26 S HA 0.114 4.584 4.470 -0.000 0.000 0.219 26 S C -0.343 174.400 174.600 0.238 0.000 0.962 26 S CA -0.260 58.081 58.200 0.235 0.000 0.921 26 S CB 0.067 63.461 63.200 0.324 0.000 0.789 26 S HN 0.372 nan 8.310 nan 0.000 0.497 27 N N 1.205 119.990 118.700 0.142 0.000 2.738 27 N HA -0.149 4.591 4.740 -0.000 0.000 0.249 27 N C -0.923 174.669 175.510 0.137 0.000 1.047 27 N CA 0.507 53.630 53.050 0.121 0.000 0.707 27 N CB -1.172 37.380 38.487 0.109 0.000 0.937 27 N HN 0.448 nan 8.380 nan 0.000 0.545 28 I N 1.344 121.978 120.570 0.107 0.000 2.359 28 I HA 0.074 4.244 4.170 -0.000 0.000 0.284 28 I C 1.304 177.495 176.117 0.122 0.000 1.018 28 I CA -0.162 61.188 61.300 0.085 0.000 1.173 28 I CB 1.234 39.194 38.000 -0.066 0.000 1.326 28 I HN 0.092 nan 8.210 nan 0.000 0.462 29 T N 3.358 117.964 114.554 0.086 0.000 3.251 29 T HA 0.383 4.733 4.350 -0.000 0.000 0.259 29 T C 0.432 175.168 174.700 0.060 0.000 0.998 29 T CA -0.334 61.801 62.100 0.058 0.000 0.905 29 T CB -0.156 68.731 68.868 0.033 0.000 1.067 29 T HN 0.469 nan 8.240 nan 0.000 0.569 30 R N 0.610 121.179 120.500 0.116 0.000 2.566 30 R HA 0.598 4.938 4.340 -0.000 0.000 0.271 30 R C -1.574 174.900 176.300 0.289 0.000 1.071 30 R CA -0.585 55.626 56.100 0.186 0.000 0.915 30 R CB 2.338 32.720 30.300 0.138 0.000 1.228 30 R HN 0.430 nan 8.270 nan 0.000 0.449 31 M N 2.209 121.960 119.600 0.253 0.000 2.470 31 M HA 0.487 4.967 4.480 -0.000 0.000 0.285 31 M C -1.860 174.470 176.300 0.049 0.000 1.213 31 M CA -0.700 54.694 55.300 0.157 0.000 0.901 31 M CB 2.999 35.472 32.600 -0.212 0.000 1.718 31 M HN 0.652 nan 8.290 nan 0.000 0.469 32 R N 5.131 125.641 120.500 0.016 0.000 2.621 32 R HA 0.774 5.114 4.340 -0.000 0.000 0.292 32 R C -1.396 174.796 176.300 -0.179 0.000 0.969 32 R CA -0.539 55.454 56.100 -0.177 0.000 0.887 32 R CB 1.622 31.702 30.300 -0.367 0.000 1.180 32 R HN 0.872 nan 8.270 nan 0.000 0.450 33 I N 0.121 120.545 120.570 -0.243 0.000 3.067 33 I HA 0.409 4.579 4.170 -0.000 0.000 0.312 33 I C -0.749 175.143 176.117 -0.375 0.000 1.073 33 I CA -1.034 60.129 61.300 -0.228 0.000 1.016 33 I CB 1.910 39.862 38.000 -0.080 0.000 1.227 33 I HN 0.680 nan 8.210 nan 0.000 0.456 34 Y N 0.218 120.536 120.300 0.030 0.000 2.444 34 Y HA 0.217 4.767 4.550 -0.000 0.000 0.249 34 Y C 0.171 176.103 175.900 0.053 0.000 1.134 34 Y CA -0.480 57.647 58.100 0.044 0.000 1.261 34 Y CB 0.304 38.794 38.460 0.049 0.000 1.143 34 Y HN 0.628 nan 8.280 nan 0.000 0.523 35 D N -1.060 119.425 120.400 0.143 0.000 2.570 35 D HA 0.189 4.829 4.640 -0.000 0.000 0.244 35 D C -3.005 173.350 176.300 0.091 0.000 1.178 35 D CA -2.257 51.826 54.000 0.138 0.000 0.881 35 D CB 2.079 42.947 40.800 0.113 0.000 1.453 35 D HN -0.231 nan 8.370 nan 0.000 0.447 36 P HA 0.084 nan 4.420 nan 0.000 0.218 36 P C -0.095 177.165 177.300 -0.066 0.000 1.793 36 P CA -0.446 62.637 63.100 -0.030 0.000 0.941 36 P CB -0.374 31.239 31.700 -0.145 0.000 1.919 37 N N 2.250 120.921 118.700 -0.049 0.000 2.434 37 N HA -0.054 4.686 4.740 -0.000 0.000 0.268 37 N C 1.160 176.617 175.510 -0.089 0.000 1.256 37 N CA 0.215 53.234 53.050 -0.051 0.000 0.914 37 N CB 0.796 39.253 38.487 -0.051 0.000 1.088 37 N HN 0.136 nan 8.380 nan 0.000 0.478 38 Q N 3.640 123.409 119.800 -0.052 0.000 2.061 38 Q HA -0.175 4.165 4.340 -0.000 0.000 0.204 38 Q C 1.807 177.792 176.000 -0.025 0.000 0.984 38 Q CA 1.878 57.665 55.803 -0.027 0.000 0.846 38 Q CB -0.732 28.048 28.738 0.070 0.000 0.902 38 Q HN 0.799 nan 8.270 nan 0.000 0.421 39 A N 0.634 123.453 122.820 -0.001 0.000 1.892 39 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 39 A C 2.480 180.060 177.584 -0.007 0.000 1.188 39 A CA 2.050 54.095 52.037 0.013 0.000 0.631 39 A CB -0.861 18.152 19.000 0.021 0.000 0.822 39 A HN 0.229 nan 8.150 nan 0.000 0.447 40 V N 0.059 119.959 119.914 -0.023 0.000 2.407 40 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 40 V C 2.540 178.569 176.094 -0.108 0.000 1.055 40 V CA 1.879 64.171 62.300 -0.013 0.000 1.049 40 V CB -0.870 30.957 31.823 0.008 0.000 0.662 40 V HN 0.549 nan 8.190 nan 0.000 0.455 41 L N -0.369 120.711 121.223 -0.239 0.000 2.027 41 L HA -0.128 4.211 4.340 -0.000 0.000 0.206 41 L C 2.799 179.478 176.870 -0.318 0.000 1.074 41 L CA 1.488 56.037 54.840 -0.486 0.000 0.745 41 L CB -0.674 40.703 42.059 -1.136 0.000 0.898 41 L HN 0.346 nan 8.230 nan 0.000 0.433 42 E N 0.446 120.594 120.200 -0.087 0.000 2.077 42 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 42 E C 2.260 178.888 176.600 0.047 0.000 0.989 42 E CA 1.388 57.880 56.400 0.153 0.000 0.800 42 E CB -0.211 29.597 29.700 0.179 0.000 0.746 42 E HN 0.473 nan 8.360 nan 0.000 0.452 43 A N 0.972 123.792 122.820 -0.000 0.000 2.125 43 A HA -0.085 4.235 4.320 -0.000 0.000 0.219 43 A C 2.132 179.688 177.584 -0.048 0.000 1.156 43 A CA 0.789 52.818 52.037 -0.014 0.000 0.671 43 A CB -0.437 18.559 19.000 -0.007 0.000 0.794 43 A HN 0.136 nan 8.150 nan 0.000 0.459 44 L N -0.849 120.325 121.223 -0.082 0.000 2.592 44 L HA 0.101 4.441 4.340 -0.000 0.000 0.227 44 L C 0.653 177.452 176.870 -0.119 0.000 1.127 44 L CA -0.301 54.463 54.840 -0.127 0.000 0.884 44 L CB -0.051 41.894 42.059 -0.190 0.000 1.065 44 L HN 0.213 nan 8.230 nan 0.000 0.457 45 R N 0.653 121.118 120.500 -0.060 0.000 2.473 45 R HA 0.102 4.442 4.340 -0.000 0.000 0.315 45 R C 1.296 177.557 176.300 -0.065 0.000 0.972 45 R CA 0.841 56.917 56.100 -0.041 0.000 1.047 45 R CB -0.070 30.244 30.300 0.025 0.000 0.932 45 R HN 0.326 nan 8.270 nan 0.000 0.411 46 G N 1.619 110.361 108.800 -0.097 0.000 2.189 46 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.267 46 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.267 46 G C 0.947 175.793 174.900 -0.090 0.000 0.975 46 G CA 0.816 45.861 45.100 -0.091 0.000 0.644 46 G HN 0.692 nan 8.290 nan 0.000 0.537 47 S N 0.044 115.683 115.700 -0.101 0.000 2.453 47 S HA 0.009 4.478 4.470 -0.000 0.000 0.231 47 S C 1.433 175.974 174.600 -0.097 0.000 1.005 47 S CA 1.195 59.340 58.200 -0.091 0.000 0.949 47 S CB -0.226 62.911 63.200 -0.105 0.000 0.774 47 S HN 0.966 nan 8.310 nan 0.000 0.510 48 N N 0.468 119.091 118.700 -0.128 0.000 2.800 48 N HA -0.120 4.620 4.740 -0.000 0.000 0.250 48 N C -0.790 174.653 175.510 -0.111 0.000 1.078 48 N CA 0.974 53.950 53.050 -0.124 0.000 0.804 48 N CB -1.620 36.814 38.487 -0.089 0.000 1.135 48 N HN 0.552 nan 8.380 nan 0.000 0.565 49 I N 1.854 122.347 120.570 -0.128 0.000 2.416 49 I HA 0.033 4.203 4.170 -0.000 0.000 0.288 49 I C 0.887 176.932 176.117 -0.120 0.000 1.051 49 I CA 0.038 61.271 61.300 -0.111 0.000 1.375 49 I CB 0.618 38.517 38.000 -0.168 0.000 1.407 49 I HN -0.097 nan 8.210 nan 0.000 0.516 50 E N 5.788 125.951 120.200 -0.062 0.000 2.299 50 E HA 0.184 4.534 4.350 -0.000 0.000 0.272 50 E C -0.772 175.820 176.600 -0.013 0.000 1.043 50 E CA -0.494 55.875 56.400 -0.051 0.000 0.895 50 E CB 1.218 30.911 29.700 -0.012 0.000 1.011 50 E HN 0.250 nan 8.360 nan 0.000 0.432 51 L N 4.686 125.884 121.223 -0.042 0.000 2.309 51 L HA 0.403 4.743 4.340 -0.000 0.000 0.282 51 L C -0.901 176.014 176.870 0.074 0.000 1.036 51 L CA -0.255 54.588 54.840 0.006 0.000 0.806 51 L CB 1.107 43.161 42.059 -0.008 0.000 1.220 51 L HN 0.500 nan 8.230 nan 0.000 0.429 52 I N 6.169 126.751 120.570 0.019 0.000 2.347 52 I HA 0.197 4.367 4.170 -0.000 0.000 0.283 52 I C -0.764 175.365 176.117 0.021 0.000 1.058 52 I CA -0.703 60.613 61.300 0.026 0.000 1.202 52 I CB 1.278 39.185 38.000 -0.155 0.000 1.386 52 I HN 0.464 nan 8.210 nan 0.000 0.475 53 L N 6.773 128.065 121.223 0.114 0.000 2.313 53 L HA 0.548 4.888 4.340 -0.000 0.000 0.282 53 L C 0.452 177.388 176.870 0.110 0.000 1.092 53 L CA 0.339 55.244 54.840 0.109 0.000 0.831 53 L CB 0.839 42.960 42.059 0.103 0.000 1.159 53 L HN 0.500 nan 8.230 nan 0.000 0.442 54 G N 4.409 113.257 108.800 0.081 0.000 2.400 54 G HA2 0.555 4.515 3.960 -0.000 0.000 0.333 54 G HA3 0.555 4.515 3.960 -0.000 0.000 0.333 54 G C -1.328 173.665 174.900 0.154 0.000 1.143 54 G CA -0.564 44.582 45.100 0.078 0.000 0.914 54 G HN 0.471 nan 8.290 nan 0.000 0.480 55 V N 3.790 123.731 119.914 0.044 0.000 2.348 55 V HA 0.227 4.347 4.120 -0.000 0.000 0.270 55 V C -1.832 174.254 176.094 -0.013 0.000 1.037 55 V CA -1.344 60.919 62.300 -0.063 0.000 0.872 55 V CB 1.449 33.057 31.823 -0.357 0.000 1.002 55 V HN 0.559 nan 8.190 nan 0.000 0.464 56 P HA 0.075 nan 4.420 nan 0.000 0.266 56 P C 0.651 177.947 177.300 -0.007 0.000 1.193 56 P CA 0.100 63.230 63.100 0.051 0.000 0.770 56 P CB 0.530 32.278 31.700 0.079 0.000 0.836 57 N N 0.732 119.425 118.700 -0.012 0.000 2.223 57 N HA -0.125 4.615 4.740 -0.000 0.000 0.185 57 N C 1.397 176.881 175.510 -0.042 0.000 1.016 57 N CA 1.565 54.581 53.050 -0.055 0.000 0.863 57 N CB -0.632 37.800 38.487 -0.092 0.000 0.983 57 N HN 0.457 nan 8.380 nan 0.000 0.429 58 S N -0.483 115.218 115.700 0.001 0.000 2.603 58 S HA 0.034 4.504 4.470 -0.000 0.000 0.229 58 S C 0.575 175.183 174.600 0.014 0.000 0.972 58 S CA 0.449 58.671 58.200 0.037 0.000 0.935 58 S CB 0.177 63.416 63.200 0.065 0.000 0.769 58 S HN 0.105 nan 8.310 nan 0.000 0.536 59 D N 0.508 120.892 120.400 -0.027 0.000 2.469 59 D HA 0.311 4.950 4.640 -0.000 0.000 0.213 59 D C 1.454 177.665 176.300 -0.149 0.000 1.135 59 D CA -0.073 53.886 54.000 -0.069 0.000 0.834 59 D CB 0.199 40.969 40.800 -0.050 0.000 1.009 59 D HN 0.336 nan 8.370 nan 0.000 0.507 60 L N 0.690 121.839 121.223 -0.124 0.000 1.994 60 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 60 L C 2.677 179.390 176.870 -0.263 0.000 1.071 60 L CA 1.438 56.196 54.840 -0.135 0.000 0.745 60 L CB -0.320 41.736 42.059 -0.004 0.000 0.892 60 L HN 0.026 nan 8.230 nan 0.000 0.431 61 Q N -0.031 119.511 119.800 -0.430 0.000 2.061 61 Q HA -0.223 4.117 4.340 -0.000 0.000 0.204 61 Q C 2.260 177.965 176.000 -0.491 0.000 0.984 61 Q CA 2.394 57.631 55.803 -0.943 0.000 0.846 61 Q CB 0.020 28.248 28.738 -0.850 0.000 0.902 61 Q HN 0.458 nan 8.270 nan 0.000 0.421 62 S N 0.661 116.192 115.700 -0.282 0.000 2.372 62 S HA -0.180 4.290 4.470 -0.000 0.000 0.227 62 S C 1.597 176.091 174.600 -0.176 0.000 1.044 62 S CA 1.246 59.340 58.200 -0.177 0.000 1.050 62 S CB -0.268 62.871 63.200 -0.101 0.000 0.901 62 S HN 0.311 nan 8.310 nan 0.000 0.447 63 L N 2.010 123.105 121.223 -0.213 0.000 2.610 63 L HA 0.059 4.399 4.340 -0.000 0.000 0.232 63 L C 2.343 179.114 176.870 -0.165 0.000 1.149 63 L CA 1.109 55.830 54.840 -0.198 0.000 0.872 63 L CB -1.473 40.411 42.059 -0.291 0.000 0.992 63 L HN 0.521 nan 8.230 nan 0.000 0.447 64 T N -4.188 110.252 114.554 -0.191 0.000 3.118 64 T HA -0.032 4.318 4.350 -0.000 0.000 0.260 64 T C 0.986 175.630 174.700 -0.095 0.000 1.139 64 T CA -0.060 61.961 62.100 -0.132 0.000 1.085 64 T CB -0.383 68.400 68.868 -0.140 0.000 0.934 64 T HN 0.256 nan 8.240 nan 0.000 0.518 65 N N 2.031 120.671 118.700 -0.100 0.000 2.422 65 N HA 0.204 4.944 4.740 -0.000 0.000 0.266 65 N C -2.256 173.229 175.510 -0.042 0.000 1.007 65 N CA -2.006 51.007 53.050 -0.062 0.000 0.941 65 N CB 2.251 40.701 38.487 -0.061 0.000 1.115 65 N HN -0.099 nan 8.380 nan 0.000 0.492 66 P HA -0.177 nan 4.420 nan 0.000 0.215 66 P C 1.570 178.871 177.300 0.002 0.000 1.157 66 P CA 1.310 64.404 63.100 -0.010 0.000 0.874 66 P CB 0.196 31.892 31.700 -0.006 0.000 0.790 67 S N -0.782 114.919 115.700 0.001 0.000 2.365 67 S HA -0.240 4.230 4.470 -0.000 0.000 0.225 67 S C 1.995 176.610 174.600 0.026 0.000 1.039 67 S CA 1.798 60.005 58.200 0.011 0.000 1.033 67 S CB -1.244 61.959 63.200 0.005 0.000 0.887 67 S HN 0.046 nan 8.310 nan 0.000 0.447 68 N N 1.612 120.323 118.700 0.017 0.000 2.223 68 N HA -0.006 4.734 4.740 -0.000 0.000 0.185 68 N C 1.910 177.468 175.510 0.080 0.000 1.016 68 N CA 1.291 54.364 53.050 0.039 0.000 0.863 68 N CB -0.781 37.707 38.487 0.001 0.000 0.983 68 N HN 0.606 nan 8.380 nan 0.000 0.429 69 A N 1.718 124.565 122.820 0.045 0.000 1.872 69 A HA -0.085 4.235 4.320 -0.000 0.000 0.214 69 A C 2.146 179.810 177.584 0.133 0.000 1.187 69 A CA 1.091 53.171 52.037 0.071 0.000 0.614 69 A CB -0.303 18.701 19.000 0.007 0.000 0.826 69 A HN 0.191 nan 8.150 nan 0.000 0.442 70 K N -0.142 120.306 120.400 0.080 0.000 2.044 70 K HA -0.167 4.153 4.320 -0.000 0.000 0.210 70 K C 2.444 179.097 176.600 0.089 0.000 1.049 70 K CA 1.606 57.935 56.287 0.070 0.000 0.927 70 K CB -0.304 32.217 32.500 0.036 0.000 0.713 70 K HN 0.462 nan 8.250 nan 0.000 0.443 71 S N 0.327 116.083 115.700 0.095 0.000 2.356 71 S HA -0.196 4.274 4.470 -0.000 0.000 0.223 71 S C 1.720 176.394 174.600 0.123 0.000 1.032 71 S CA 1.080 59.332 58.200 0.087 0.000 1.005 71 S CB -0.339 62.908 63.200 0.079 0.000 0.867 71 S HN 0.513 nan 8.310 nan 0.000 0.449 72 W N 1.817 123.115 121.300 -0.003 0.000 2.335 72 W HA -0.147 4.513 4.660 -0.000 0.000 0.311 72 W C 2.023 178.542 176.519 -0.001 0.000 1.213 72 W CA 1.861 59.206 57.345 -0.001 0.000 1.274 72 W CB -0.596 28.858 29.460 -0.010 0.000 1.148 72 W HN 0.133 nan 8.180 nan 0.000 0.498 73 V N 0.416 120.501 119.914 0.285 0.000 2.626 73 V HA -0.287 3.833 4.120 -0.000 0.000 0.252 73 V C 2.069 178.159 176.094 -0.006 0.000 1.067 73 V CA 2.102 64.480 62.300 0.129 0.000 1.081 73 V CB -1.048 30.875 31.823 0.166 0.000 0.686 73 V HN 0.227 nan 8.190 nan 0.000 0.468 74 Q N 0.834 120.636 119.800 0.003 0.000 2.096 74 Q HA -0.129 4.211 4.340 -0.000 0.000 0.197 74 Q C 2.258 178.233 176.000 -0.042 0.000 0.964 74 Q CA 1.805 57.599 55.803 -0.015 0.000 0.838 74 Q CB -0.280 28.455 28.738 -0.004 0.000 0.906 74 Q HN 0.622 nan 8.270 nan 0.000 0.444 75 K N -0.763 119.592 120.400 -0.076 0.000 2.062 75 K HA -0.051 4.269 4.320 -0.000 0.000 0.205 75 K C 1.084 177.670 176.600 -0.024 0.000 1.051 75 K CA 1.398 57.639 56.287 -0.076 0.000 0.941 75 K CB 0.103 32.542 32.500 -0.101 0.000 0.719 75 K HN 0.194 nan 8.250 nan 0.000 0.440 76 N N -0.292 118.283 118.700 -0.209 0.000 2.368 76 N HA -0.013 4.727 4.740 -0.000 0.000 0.178 76 N C 1.467 176.966 175.510 -0.018 0.000 1.076 76 N CA 0.547 53.484 53.050 -0.189 0.000 0.889 76 N CB 0.855 38.828 38.487 -0.856 0.000 1.040 76 N HN 0.016 nan 8.380 nan 0.000 0.463 77 V N 0.733 120.580 119.914 -0.111 0.000 2.743 77 V HA 0.135 4.255 4.120 -0.000 0.000 0.237 77 V C 2.213 178.488 176.094 0.301 0.000 1.113 77 V CA 0.489 62.723 62.300 -0.110 0.000 1.141 77 V CB 0.077 31.715 31.823 -0.309 0.000 0.873 77 V HN 0.022 nan 8.190 nan 0.000 0.486 78 R N 0.704 121.293 120.500 0.148 0.000 2.066 78 R HA -0.070 4.270 4.340 -0.000 0.000 0.232 78 R C 2.196 178.584 176.300 0.146 0.000 1.131 78 R CA 1.516 57.704 56.100 0.147 0.000 0.955 78 R CB -0.719 29.599 30.300 0.030 0.000 0.851 78 R HN 0.549 nan 8.270 nan 0.000 0.432 79 G N -1.051 107.760 108.800 0.019 0.000 2.708 79 G HA2 -0.158 3.801 3.960 -0.000 0.000 0.210 79 G HA3 -0.158 3.801 3.960 -0.000 0.000 0.210 79 G C 0.697 175.402 174.900 -0.325 0.000 1.141 79 G CA 0.349 45.340 45.100 -0.182 0.000 0.788 79 G HN 0.198 nan 8.290 nan 0.000 0.531 80 F N -2.937 117.143 119.950 0.216 0.000 2.778 80 F HA 0.280 4.807 4.527 -0.000 0.000 0.314 80 F C 1.854 177.800 175.800 0.242 0.000 1.073 80 F CA -1.634 56.498 58.000 0.220 0.000 1.218 80 F CB -0.260 38.935 39.000 0.324 0.000 1.037 80 F HN 0.223 nan 8.300 nan 0.000 0.594 81 W N 2.195 123.749 121.300 0.423 0.000 2.290 81 W HA -0.366 4.294 4.660 -0.000 0.000 0.323 81 W C 2.711 179.283 176.519 0.089 0.000 1.260 81 W CA 3.292 60.826 57.345 0.315 0.000 1.266 81 W CB -0.531 29.089 29.460 0.267 0.000 1.149 81 W HN 0.098 nan 8.180 nan 0.000 0.482 82 S N -0.152 115.734 115.700 0.309 0.000 2.372 82 S HA -0.326 4.143 4.470 -0.000 0.000 0.227 82 S C 1.856 176.300 174.600 -0.259 0.000 1.044 82 S CA 2.563 60.752 58.200 -0.018 0.000 1.050 82 S CB -1.430 61.881 63.200 0.185 0.000 0.901 82 S HN 0.444 nan 8.310 nan 0.000 0.447 83 S N 0.218 115.835 115.700 -0.139 0.000 2.483 83 S HA 0.314 4.784 4.470 -0.000 0.000 0.221 83 S C 0.496 174.947 174.600 -0.248 0.000 1.030 83 S CA -0.093 58.014 58.200 -0.155 0.000 0.925 83 S CB -0.348 62.822 63.200 -0.049 0.000 0.795 83 S HN 0.327 nan 8.310 nan 0.000 0.511 84 V N 3.049 122.769 119.914 -0.323 0.000 2.383 84 V HA 0.415 4.535 4.120 -0.000 0.000 0.275 84 V C 0.377 175.959 176.094 -0.853 0.000 1.036 84 V CA -0.681 61.272 62.300 -0.578 0.000 0.889 84 V CB 1.040 32.422 31.823 -0.735 0.000 0.985 84 V HN 0.373 nan 8.190 nan 0.000 0.459 85 R N 4.624 124.738 120.500 -0.644 0.000 2.870 85 R HA 0.300 4.640 4.340 -0.000 0.000 0.254 85 R C -0.886 175.173 176.300 -0.403 0.000 1.392 85 R CA -0.445 55.349 56.100 -0.510 0.000 1.322 85 R CB -0.201 29.906 30.300 -0.322 0.000 1.205 85 R HN 0.513 nan 8.270 nan 0.000 0.597 86 F N 1.836 121.726 119.950 -0.100 0.000 2.529 86 F HA 0.126 4.653 4.527 -0.000 0.000 0.365 86 F C 1.712 177.479 175.800 -0.056 0.000 1.102 86 F CA -0.074 57.906 58.000 -0.033 0.000 1.271 86 F CB 0.800 39.840 39.000 0.066 0.000 1.120 86 F HN 0.394 nan 8.300 nan 0.000 0.579 87 R N 1.114 121.656 120.500 0.070 0.000 2.276 87 R HA 0.199 4.539 4.340 -0.000 0.000 0.195 87 R C -1.066 175.029 176.300 -0.341 0.000 0.908 87 R CA 0.345 56.321 56.100 -0.207 0.000 1.083 87 R CB 0.509 30.582 30.300 -0.378 0.000 1.182 87 R HN 0.565 nan 8.270 nan 0.000 0.608 88 Y N -0.173 120.215 120.300 0.146 0.000 2.479 88 Y HA 0.433 4.983 4.550 -0.000 0.000 0.338 88 Y C -0.780 175.171 175.900 0.085 0.000 1.055 88 Y CA -1.204 56.957 58.100 0.103 0.000 1.023 88 Y CB 1.719 40.218 38.460 0.064 0.000 1.287 88 Y HN -0.116 nan 8.280 nan 0.000 0.447 89 I N 2.951 123.672 120.570 0.252 0.000 2.354 89 I HA 0.546 4.716 4.170 -0.000 0.000 0.286 89 I C -0.192 175.992 176.117 0.112 0.000 1.007 89 I CA -0.858 60.541 61.300 0.165 0.000 1.167 89 I CB 1.235 39.330 38.000 0.158 0.000 1.320 89 I HN 0.772 nan 8.210 nan 0.000 0.458 90 A N 7.280 130.142 122.820 0.071 0.000 2.506 90 A HA 0.478 4.798 4.320 -0.000 0.000 0.320 90 A C -0.120 177.461 177.584 -0.005 0.000 1.424 90 A CA -0.367 51.683 52.037 0.022 0.000 1.044 90 A CB 0.040 19.038 19.000 -0.005 0.000 1.140 90 A HN 0.486 nan 8.150 nan 0.000 0.538 91 V N 3.064 122.961 119.914 -0.028 0.000 2.370 91 V HA 0.553 4.673 4.120 -0.000 0.000 0.257 91 V C 0.976 177.039 176.094 -0.052 0.000 1.064 91 V CA 0.965 63.218 62.300 -0.079 0.000 0.975 91 V CB -0.530 31.232 31.823 -0.102 0.000 1.067 91 V HN 1.696 nan 8.190 nan 0.000 0.485 92 G N 4.340 113.114 108.800 -0.045 0.000 2.721 92 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.686 92 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.686 92 G C -0.878 174.023 174.900 0.001 0.000 1.236 92 G CA -0.366 44.717 45.100 -0.029 0.000 0.786 92 G HN 0.992 nan 8.290 nan 0.000 0.616 93 N N 0.689 119.388 118.700 -0.002 0.000 2.500 93 N HA 0.497 5.237 4.740 -0.000 0.000 0.291 93 N C 0.258 175.752 175.510 -0.026 0.000 1.092 93 N CA 0.146 53.208 53.050 0.021 0.000 0.890 93 N CB 0.989 39.528 38.487 0.085 0.000 1.466 93 N HN 0.877 nan 8.380 nan 0.000 0.507 94 E N 1.454 121.642 120.200 -0.022 0.000 2.389 94 E HA -0.226 4.123 4.350 -0.000 0.000 0.243 94 E C -0.598 175.947 176.600 -0.091 0.000 1.154 94 E CA 0.506 56.875 56.400 -0.051 0.000 0.723 94 E CB -1.324 28.331 29.700 -0.074 0.000 1.261 94 E HN 0.557 nan 8.360 nan 0.000 0.390 95 I N 0.920 121.439 120.570 -0.086 0.000 2.395 95 I HA 0.210 4.380 4.170 -0.000 0.000 0.289 95 I C 0.557 176.542 176.117 -0.220 0.000 1.023 95 I CA -0.111 61.089 61.300 -0.166 0.000 1.350 95 I CB 1.565 39.482 38.000 -0.139 0.000 1.409 95 I HN 0.052 nan 8.210 nan 0.000 0.507 96 S N 7.372 122.874 115.700 -0.330 0.000 2.547 96 S HA 0.495 4.965 4.470 -0.000 0.000 0.281 96 S C -2.148 172.170 174.600 -0.470 0.000 1.118 96 S CA -1.398 56.574 58.200 -0.380 0.000 0.947 96 S CB 2.057 65.134 63.200 -0.205 0.000 1.053 96 S HN 0.420 nan 8.310 nan 0.000 0.482 97 P HA 0.064 nan 4.420 nan 0.000 0.242 97 P C 0.875 178.036 177.300 -0.231 0.000 1.197 97 P CA 0.636 63.473 63.100 -0.439 0.000 0.765 97 P CB -0.091 31.342 31.700 -0.445 0.000 0.936 98 V N -5.532 114.270 119.914 -0.186 0.000 3.398 98 V HA 0.403 4.523 4.120 -0.000 0.000 0.298 98 V C -0.015 176.028 176.094 -0.085 0.000 1.496 98 V CA -0.482 61.754 62.300 -0.107 0.000 1.044 98 V CB -0.603 31.174 31.823 -0.076 0.000 0.880 98 V HN -0.148 nan 8.190 nan 0.000 0.443 99 N N 2.012 120.648 118.700 -0.108 0.000 2.426 99 N HA 0.394 5.134 4.740 -0.000 0.000 0.275 99 N C 0.980 176.462 175.510 -0.047 0.000 1.019 99 N CA -0.137 52.866 53.050 -0.079 0.000 0.941 99 N CB 1.876 40.304 38.487 -0.097 0.000 1.123 99 N HN 0.359 nan 8.380 nan 0.000 0.486 100 R N 2.294 122.788 120.500 -0.010 0.000 2.134 100 R HA -0.199 4.141 4.340 -0.000 0.000 0.248 100 R C 1.708 178.080 176.300 0.119 0.000 1.143 100 R CA 2.241 58.369 56.100 0.047 0.000 0.957 100 R CB -0.558 29.758 30.300 0.028 0.000 0.867 100 R HN 0.719 nan 8.270 nan 0.000 0.441 101 G N -1.467 107.369 108.800 0.061 0.000 2.450 101 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.220 101 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.220 101 G C 1.217 176.139 174.900 0.036 0.000 1.130 101 G CA 1.440 46.596 45.100 0.094 0.000 0.760 101 G HN 0.585 nan 8.290 nan 0.000 0.557 102 T N -4.037 110.415 114.554 -0.169 0.000 3.087 102 T HA 0.601 4.951 4.350 -0.000 0.000 0.283 102 T C 2.126 176.483 174.700 -0.571 0.000 0.956 102 T CA 1.068 62.852 62.100 -0.527 0.000 0.894 102 T CB 0.441 69.062 68.868 -0.412 0.000 1.160 102 T HN 0.307 nan 8.240 nan 0.000 0.532 103 A N 2.696 125.358 122.820 -0.263 0.000 1.896 103 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 103 A C 2.123 179.574 177.584 -0.221 0.000 1.206 103 A CA 1.996 53.919 52.037 -0.189 0.000 0.647 103 A CB -1.524 17.467 19.000 -0.015 0.000 0.828 103 A HN 0.904 nan 8.150 nan 0.000 0.455 104 W N -0.883 120.310 121.300 -0.179 0.000 2.721 104 W HA 0.111 4.771 4.660 -0.000 0.000 0.245 104 W C 1.037 177.370 176.519 -0.309 0.000 1.276 104 W CA 0.544 57.765 57.345 -0.207 0.000 1.342 104 W CB -1.087 28.302 29.460 -0.119 0.000 1.135 104 W HN 0.285 nan 8.180 nan 0.000 0.654 105 L N 0.725 121.492 121.223 -0.759 0.000 2.556 105 L HA 0.179 4.519 4.340 -0.000 0.000 0.226 105 L C 2.814 179.384 176.870 -0.500 0.000 1.089 105 L CA 0.599 55.058 54.840 -0.635 0.000 0.864 105 L CB -0.697 40.953 42.059 -0.681 0.000 1.067 105 L HN -0.109 nan 8.230 nan 0.000 0.477 106 A N 1.271 123.797 122.820 -0.489 0.000 1.903 106 A HA -0.310 4.009 4.320 -0.000 0.000 0.219 106 A C 2.178 179.640 177.584 -0.203 0.000 1.191 106 A CA 2.289 54.082 52.037 -0.407 0.000 0.638 106 A CB -0.649 17.992 19.000 -0.597 0.000 0.823 106 A HN 0.656 nan 8.150 nan 0.000 0.451 107 Q N -2.055 117.529 119.800 -0.361 0.000 2.368 107 Q HA -0.127 4.213 4.340 -0.000 0.000 0.210 107 Q C 1.264 177.189 176.000 -0.126 0.000 0.982 107 Q CA 1.596 57.240 55.803 -0.265 0.000 0.884 107 Q CB -0.447 28.077 28.738 -0.358 0.000 0.933 107 Q HN 0.592 nan 8.270 nan 0.000 0.460 108 F N 0.095 120.018 119.950 -0.044 0.000 2.619 108 F HA 0.113 4.640 4.527 -0.000 0.000 0.293 108 F C 2.103 177.852 175.800 -0.084 0.000 1.119 108 F CA -0.671 57.289 58.000 -0.067 0.000 1.445 108 F CB -0.541 38.410 39.000 -0.081 0.000 1.119 108 F HN -0.121 nan 8.300 nan 0.000 0.573 109 V N 0.655 120.630 119.914 0.103 0.000 2.219 109 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 109 V C 2.487 178.532 176.094 -0.082 0.000 1.053 109 V CA 2.080 64.393 62.300 0.022 0.000 1.009 109 V CB -0.959 30.915 31.823 0.086 0.000 0.636 109 V HN 0.310 nan 8.190 nan 0.000 0.445 110 L N 1.105 122.249 121.223 -0.132 0.000 2.017 110 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 110 L C -0.059 176.647 176.870 -0.274 0.000 1.073 110 L CA 2.401 57.069 54.840 -0.288 0.000 0.745 110 L CB -1.783 40.099 42.059 -0.294 0.000 0.894 110 L HN 0.253 nan 8.230 nan 0.000 0.432 111 P HA -0.191 nan 4.420 nan 0.000 0.216 111 P C 1.507 178.740 177.300 -0.113 0.000 1.153 111 P CA 2.185 65.226 63.100 -0.099 0.000 0.858 111 P CB -0.206 31.492 31.700 -0.003 0.000 0.789 112 A N -1.388 121.370 122.820 -0.103 0.000 1.898 112 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 112 A C 2.227 179.727 177.584 -0.139 0.000 1.181 112 A CA 1.712 53.671 52.037 -0.129 0.000 0.620 112 A CB -1.424 17.495 19.000 -0.136 0.000 0.819 112 A HN 0.085 nan 8.150 nan 0.000 0.442 113 M N -0.969 118.530 119.600 -0.168 0.000 2.080 113 M HA -0.193 4.287 4.480 -0.000 0.000 0.260 113 M C 2.429 178.678 176.300 -0.084 0.000 1.068 113 M CA 1.738 56.954 55.300 -0.139 0.000 1.109 113 M CB -0.320 32.141 32.600 -0.231 0.000 1.342 113 M HN 0.364 nan 8.290 nan 0.000 0.405 114 R N 0.073 120.411 120.500 -0.270 0.000 2.080 114 R HA -0.147 4.193 4.340 -0.000 0.000 0.236 114 R C 1.997 178.354 176.300 0.094 0.000 1.137 114 R CA 1.671 57.727 56.100 -0.073 0.000 0.943 114 R CB -0.674 29.514 30.300 -0.187 0.000 0.846 114 R HN 0.430 nan 8.270 nan 0.000 0.431 115 N N 0.809 119.512 118.700 0.005 0.000 2.043 115 N HA -0.156 4.584 4.740 -0.000 0.000 0.193 115 N C 1.842 177.380 175.510 0.046 0.000 1.037 115 N CA 1.241 54.300 53.050 0.016 0.000 0.851 115 N CB -0.326 38.146 38.487 -0.026 0.000 1.027 115 N HN 0.137 nan 8.380 nan 0.000 0.422 116 I N 1.051 121.640 120.570 0.032 0.000 2.194 116 I HA -0.278 3.892 4.170 -0.000 0.000 0.246 116 I C 2.314 178.520 176.117 0.149 0.000 1.093 116 I CA 1.398 62.738 61.300 0.066 0.000 1.355 116 I CB -1.274 36.730 38.000 0.005 0.000 1.046 116 I HN 0.260 nan 8.210 nan 0.000 0.413 117 H N 1.559 120.688 119.070 0.099 0.000 2.290 117 H HA -0.183 4.373 4.556 -0.000 0.000 0.298 117 H C 1.764 177.149 175.328 0.095 0.000 1.087 117 H CA 2.258 58.387 56.048 0.135 0.000 1.291 117 H CB -0.265 29.650 29.762 0.255 0.000 1.369 117 H HN 0.246 nan 8.280 nan 0.000 0.492 118 D N 0.204 120.583 120.400 -0.035 0.000 2.106 118 D HA -0.180 4.460 4.640 -0.000 0.000 0.191 118 D C 2.301 178.548 176.300 -0.090 0.000 0.997 118 D CA 1.880 55.809 54.000 -0.118 0.000 0.834 118 D CB -0.808 39.982 40.800 -0.016 0.000 0.956 118 D HN 0.553 nan 8.370 nan 0.000 0.448 119 A N 0.625 123.436 122.820 -0.015 0.000 1.908 119 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 119 A C 2.176 179.754 177.584 -0.010 0.000 1.181 119 A CA 1.059 53.098 52.037 0.005 0.000 0.627 119 A CB -0.577 18.457 19.000 0.057 0.000 0.818 119 A HN 0.159 nan 8.150 nan 0.000 0.445 120 I N -0.755 119.817 120.570 0.003 0.000 2.252 120 I HA -0.155 4.015 4.170 -0.000 0.000 0.245 120 I C 2.543 178.625 176.117 -0.057 0.000 1.102 120 I CA 1.665 62.971 61.300 0.009 0.000 1.385 120 I CB -1.085 36.971 38.000 0.093 0.000 1.064 120 I HN 0.438 nan 8.210 nan 0.000 0.414 121 R N 0.688 121.095 120.500 -0.154 0.000 2.066 121 R HA -0.110 4.230 4.340 -0.000 0.000 0.232 121 R C 2.528 178.758 176.300 -0.118 0.000 1.131 121 R CA 1.729 57.722 56.100 -0.178 0.000 0.955 121 R CB -0.005 30.087 30.300 -0.347 0.000 0.851 121 R HN 0.174 nan 8.270 nan 0.000 0.432 122 S N 0.537 116.173 115.700 -0.106 0.000 2.372 122 S HA -0.205 4.265 4.470 -0.000 0.000 0.227 122 S C 1.812 176.365 174.600 -0.077 0.000 1.044 122 S CA 1.438 59.593 58.200 -0.076 0.000 1.050 122 S CB -0.309 62.857 63.200 -0.056 0.000 0.901 122 S HN 0.573 nan 8.310 nan 0.000 0.447 123 A N 0.441 123.212 122.820 -0.083 0.000 2.255 123 A HA 0.432 4.752 4.320 -0.000 0.000 0.206 123 A C 1.573 179.065 177.584 -0.153 0.000 1.193 123 A CA 0.766 52.738 52.037 -0.110 0.000 0.794 123 A CB -1.141 17.797 19.000 -0.102 0.000 0.794 123 A HN 0.981 nan 8.150 nan 0.000 0.481 124 G N -1.065 107.663 108.800 -0.120 0.000 2.249 124 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.273 124 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.273 124 G C 0.395 175.214 174.900 -0.135 0.000 1.036 124 G CA 0.642 45.670 45.100 -0.119 0.000 0.824 124 G HN 0.612 nan 8.290 nan 0.000 0.504 125 L N 0.067 121.228 121.223 -0.103 0.000 2.906 125 L HA 0.141 4.481 4.340 -0.000 0.000 0.255 125 L C 2.636 179.554 176.870 0.080 0.000 1.166 125 L CA 0.442 55.258 54.840 -0.040 0.000 0.977 125 L CB 0.122 42.135 42.059 -0.076 0.000 1.313 125 L HN 0.480 nan 8.230 nan 0.000 0.549 126 Q N 0.869 120.707 119.800 0.063 0.000 2.181 126 Q HA -0.254 4.086 4.340 -0.000 0.000 0.205 126 Q C 1.089 177.165 176.000 0.126 0.000 0.980 126 Q CA 2.058 57.934 55.803 0.123 0.000 0.862 126 Q CB -0.501 28.309 28.738 0.121 0.000 0.905 126 Q HN 0.671 nan 8.270 nan 0.000 0.429 127 D N 0.408 120.870 120.400 0.102 0.000 2.149 127 D HA -0.207 4.433 4.640 -0.000 0.000 0.198 127 D C 1.466 177.844 176.300 0.129 0.000 0.990 127 D CA 1.157 55.218 54.000 0.103 0.000 0.839 127 D CB -0.065 40.789 40.800 0.090 0.000 0.948 127 D HN 0.267 nan 8.370 nan 0.000 0.460 128 Q N -0.287 119.618 119.800 0.176 0.000 2.280 128 Q HA 0.342 4.682 4.340 -0.000 0.000 0.228 128 Q C 0.446 176.562 176.000 0.193 0.000 0.857 128 Q CA 0.019 55.937 55.803 0.193 0.000 0.939 128 Q CB 1.825 30.735 28.738 0.286 0.000 1.114 128 Q HN 0.418 nan 8.270 nan 0.000 0.514 129 I N 2.136 122.835 120.570 0.214 0.000 2.420 129 I HA 0.259 4.429 4.170 -0.000 0.000 0.282 129 I C -0.285 175.956 176.117 0.207 0.000 1.019 129 I CA -0.752 60.678 61.300 0.215 0.000 1.130 129 I CB 1.137 39.285 38.000 0.246 0.000 1.262 129 I HN -0.419 nan 8.210 nan 0.000 0.454 130 K N 5.607 126.147 120.400 0.232 0.000 2.201 130 K HA 0.466 4.785 4.320 -0.000 0.000 0.278 130 K C -0.485 176.264 176.600 0.249 0.000 1.027 130 K CA -0.603 55.839 56.287 0.259 0.000 0.909 130 K CB 2.408 35.139 32.500 0.385 0.000 1.062 130 K HN 0.268 nan 8.250 nan 0.000 0.465 131 V N 1.951 121.965 119.914 0.168 0.000 2.439 131 V HA 0.372 4.492 4.120 -0.000 0.000 0.282 131 V C 0.495 176.657 176.094 0.114 0.000 1.039 131 V CA -0.100 62.293 62.300 0.155 0.000 0.913 131 V CB 1.414 33.350 31.823 0.188 0.000 0.983 131 V HN 0.899 nan 8.190 nan 0.000 0.460 132 S N 3.018 118.770 115.700 0.087 0.000 2.757 132 S HA 0.706 5.176 4.470 -0.000 0.000 0.285 132 S C -0.823 173.786 174.600 0.015 0.000 1.196 132 S CA -0.141 58.084 58.200 0.041 0.000 0.856 132 S CB 2.189 65.372 63.200 -0.030 0.000 1.212 132 S HN 0.847 nan 8.310 nan 0.000 0.516 133 T N 0.369 114.918 114.554 -0.009 0.000 2.916 133 T HA 0.731 5.081 4.350 -0.000 0.000 0.305 133 T C -1.287 173.405 174.700 -0.014 0.000 1.119 133 T CA -0.006 62.086 62.100 -0.013 0.000 1.008 133 T CB 1.275 70.133 68.868 -0.017 0.000 1.129 133 T HN 1.068 nan 8.240 nan 0.000 0.480 134 A N 4.316 127.136 122.820 0.000 0.000 2.290 134 A HA 0.781 5.101 4.320 -0.000 0.000 0.310 134 A C 0.144 177.741 177.584 0.021 0.000 1.202 134 A CA -0.804 51.240 52.037 0.012 0.000 0.837 134 A CB -0.097 18.925 19.000 0.036 0.000 1.139 134 A HN 0.960 nan 8.150 nan 0.000 0.509 135 I N -0.466 120.119 120.570 0.025 0.000 3.023 135 I HA 0.841 5.011 4.170 -0.000 0.000 0.312 135 I C -1.024 175.115 176.117 0.036 0.000 1.056 135 I CA -1.062 60.256 61.300 0.030 0.000 1.033 135 I CB 2.295 40.319 38.000 0.041 0.000 1.233 135 I HN 0.593 nan 8.210 nan 0.000 0.462 136 D N 2.681 123.098 120.400 0.029 0.000 2.340 136 D HA 0.307 4.947 4.640 -0.000 0.000 0.240 136 D C 0.312 176.641 176.300 0.049 0.000 1.001 136 D CA -0.867 53.152 54.000 0.032 0.000 0.888 136 D CB 1.912 42.706 40.800 -0.010 0.000 1.310 136 D HN 0.669 nan 8.370 nan 0.000 0.474 137 L N 0.652 121.907 121.223 0.054 0.000 2.711 137 L HA -0.010 4.330 4.340 -0.000 0.000 0.242 137 L C 1.527 178.430 176.870 0.056 0.000 1.153 137 L CA 0.291 55.167 54.840 0.060 0.000 0.898 137 L CB -0.805 41.273 42.059 0.031 0.000 1.044 137 L HN 0.491 nan 8.230 nan 0.000 0.437 138 T N 0.407 114.981 114.554 0.033 0.000 2.881 138 T HA -0.089 4.261 4.350 -0.000 0.000 0.270 138 T C 1.959 176.688 174.700 0.047 0.000 1.068 138 T CA 1.066 63.175 62.100 0.015 0.000 1.131 138 T CB -0.064 68.790 68.868 -0.024 0.000 0.871 138 T HN 0.319 nan 8.240 nan 0.000 0.479 139 L N 0.694 121.969 121.223 0.086 0.000 2.201 139 L HA 0.042 4.382 4.340 -0.000 0.000 0.212 139 L C 0.761 177.803 176.870 0.286 0.000 1.105 139 L CA 0.389 55.316 54.840 0.145 0.000 0.775 139 L CB -0.366 41.765 42.059 0.121 0.000 0.913 139 L HN 0.073 nan 8.230 nan 0.000 0.440 140 V N 0.918 120.973 119.914 0.235 0.000 2.427 140 V HA 0.113 4.233 4.120 -0.000 0.000 0.268 140 V C 1.307 177.446 176.094 0.075 0.000 1.046 140 V CA 0.404 62.787 62.300 0.139 0.000 0.970 140 V CB 1.005 32.829 31.823 0.002 0.000 1.001 140 V HN 0.313 nan 8.190 nan 0.000 0.476 141 G N 4.235 113.078 108.800 0.072 0.000 2.838 141 G HA2 0.043 4.003 3.960 -0.000 0.000 0.210 141 G HA3 0.043 4.003 3.960 -0.000 0.000 0.210 141 G C 0.407 175.323 174.900 0.026 0.000 1.153 141 G CA 0.060 45.188 45.100 0.047 0.000 0.778 141 G HN 0.643 nan 8.290 nan 0.000 0.539 142 N N -0.850 117.855 118.700 0.009 0.000 2.455 142 N HA 0.303 5.043 4.740 -0.000 0.000 0.285 142 N C 0.154 175.660 175.510 -0.006 0.000 1.080 142 N CA -0.011 53.047 53.050 0.013 0.000 0.932 142 N CB 1.636 40.133 38.487 0.017 0.000 1.610 142 N HN -0.097 nan 8.380 nan 0.000 0.493 143 S N 1.333 117.050 115.700 0.028 0.000 2.787 143 S HA 0.179 4.649 4.470 -0.000 0.000 0.255 143 S C -0.415 174.227 174.600 0.070 0.000 1.051 143 S CA -0.246 57.962 58.200 0.013 0.000 1.124 143 S CB -0.149 63.043 63.200 -0.013 0.000 1.104 143 S HN 0.525 nan 8.310 nan 0.000 0.623 144 Y N 5.074 125.359 120.300 -0.025 0.000 2.331 144 Y HA 0.635 5.185 4.550 -0.000 0.000 0.338 144 Y C -2.569 173.337 175.900 0.010 0.000 0.976 144 Y CA -2.154 55.941 58.100 -0.009 0.000 1.137 144 Y CB 1.237 39.699 38.460 0.004 0.000 1.172 144 Y HN 0.084 nan 8.280 nan 0.000 0.478 145 P HA 0.309 nan 4.420 nan 0.000 0.279 145 P C -2.483 174.719 177.300 -0.162 0.000 1.282 145 P CA -1.560 61.252 63.100 -0.480 0.000 0.788 145 P CB 0.983 32.425 31.700 -0.429 0.000 1.139 146 P HA -0.225 nan 4.420 nan 0.000 0.218 146 P C 1.837 179.120 177.300 -0.029 0.000 1.154 146 P CA 2.428 65.454 63.100 -0.122 0.000 0.872 146 P CB -0.425 31.116 31.700 -0.266 0.000 0.790 147 S N -1.064 114.648 115.700 0.019 0.000 2.469 147 S HA -0.085 4.385 4.470 -0.000 0.000 0.238 147 S C 1.816 176.411 174.600 -0.009 0.000 0.998 147 S CA 1.115 59.331 58.200 0.027 0.000 0.957 147 S CB -1.124 62.102 63.200 0.043 0.000 0.764 147 S HN 0.146 nan 8.310 nan 0.000 0.514 148 A N 1.080 123.880 122.820 -0.034 0.000 2.308 148 A HA 0.582 4.902 4.320 -0.000 0.000 0.217 148 A C 1.258 178.818 177.584 -0.040 0.000 1.216 148 A CA 0.112 52.130 52.037 -0.032 0.000 0.864 148 A CB -0.871 18.109 19.000 -0.035 0.000 0.902 148 A HN 0.633 nan 8.150 nan 0.000 0.499 149 G N -0.067 108.697 108.800 -0.059 0.000 2.321 149 G HA2 0.487 4.447 3.960 -0.000 0.000 0.237 149 G HA3 0.487 4.447 3.960 -0.000 0.000 0.237 149 G C -0.060 174.754 174.900 -0.142 0.000 1.282 149 G CA 0.657 45.696 45.100 -0.102 0.000 0.886 149 G HN 1.271 nan 8.290 nan 0.000 0.528 150 A N 1.953 124.671 122.820 -0.169 0.000 2.594 150 A HA 0.653 4.973 4.320 -0.000 0.000 0.296 150 A C -0.697 176.800 177.584 -0.144 0.000 1.061 150 A CA -0.839 51.092 52.037 -0.177 0.000 0.689 150 A CB 0.834 19.804 19.000 -0.050 0.000 1.280 150 A HN 0.530 nan 8.150 nan 0.000 0.406 151 F N 1.323 121.282 119.950 0.015 0.000 2.485 151 F HA 0.381 4.908 4.527 -0.000 0.000 0.327 151 F C 1.570 177.379 175.800 0.015 0.000 1.203 151 F CA 0.410 58.419 58.000 0.015 0.000 1.295 151 F CB 0.597 39.609 39.000 0.019 0.000 1.191 151 F HN 0.565 nan 8.300 nan 0.000 0.588 152 R N 1.287 121.933 120.500 0.244 0.000 2.643 152 R HA 0.005 4.345 4.340 -0.000 0.000 0.270 152 R C 0.637 177.003 176.300 0.110 0.000 1.061 152 R CA -0.409 55.766 56.100 0.125 0.000 1.107 152 R CB 0.338 30.689 30.300 0.085 0.000 0.999 152 R HN 0.571 nan 8.270 nan 0.000 0.460 153 D N 1.806 122.250 120.400 0.073 0.000 2.097 153 D HA -0.160 4.480 4.640 -0.000 0.000 0.195 153 D C 1.136 177.462 176.300 0.042 0.000 0.989 153 D CA 1.514 55.549 54.000 0.059 0.000 0.827 153 D CB -0.224 40.601 40.800 0.041 0.000 0.966 153 D HN 0.629 nan 8.370 nan 0.000 0.456 154 D N 0.576 120.994 120.400 0.029 0.000 2.403 154 D HA -0.120 4.520 4.640 -0.000 0.000 0.227 154 D C 1.625 177.930 176.300 0.008 0.000 0.995 154 D CA 0.453 54.460 54.000 0.012 0.000 0.928 154 D CB -0.339 40.460 40.800 -0.001 0.000 0.887 154 D HN 0.313 nan 8.370 nan 0.000 0.529 155 V N -4.418 115.511 119.914 0.025 0.000 3.556 155 V HA 0.302 4.422 4.120 -0.000 0.000 0.287 155 V C 2.028 178.143 176.094 0.036 0.000 1.422 155 V CA -0.489 61.830 62.300 0.032 0.000 1.038 155 V CB 0.286 32.122 31.823 0.021 0.000 0.850 155 V HN -0.129 nan 8.190 nan 0.000 0.437 156 R N 1.664 122.176 120.500 0.020 0.000 2.096 156 R HA -0.080 4.260 4.340 -0.000 0.000 0.240 156 R C 2.449 178.743 176.300 -0.009 0.000 1.139 156 R CA 1.842 57.941 56.100 -0.002 0.000 0.952 156 R CB -1.350 28.968 30.300 0.030 0.000 0.854 156 R HN 0.597 nan 8.270 nan 0.000 0.436 157 S N 0.416 116.126 115.700 0.016 0.000 2.402 157 S HA -0.203 4.267 4.470 -0.000 0.000 0.233 157 S C 1.641 176.256 174.600 0.025 0.000 1.030 157 S CA 1.643 59.852 58.200 0.015 0.000 1.003 157 S CB -0.334 62.878 63.200 0.020 0.000 0.813 157 S HN 0.465 nan 8.310 nan 0.000 0.477 158 Y N 1.021 121.263 120.300 -0.096 0.000 2.201 158 Y HA 0.120 4.670 4.550 -0.000 0.000 0.292 158 Y C 1.990 177.808 175.900 -0.137 0.000 1.119 158 Y CA 0.798 58.828 58.100 -0.117 0.000 1.127 158 Y CB -0.684 37.698 38.460 -0.131 0.000 1.019 158 Y HN 0.105 nan 8.280 nan 0.000 0.514 159 L N 1.414 122.445 121.223 -0.319 0.000 2.056 159 L HA -0.202 4.138 4.340 -0.000 0.000 0.207 159 L C 1.978 178.651 176.870 -0.328 0.000 1.078 159 L CA 1.656 56.206 54.840 -0.484 0.000 0.749 159 L CB -1.207 40.559 42.059 -0.488 0.000 0.901 159 L HN 0.278 nan 8.230 nan 0.000 0.433 160 N N -0.060 118.524 118.700 -0.193 0.000 2.036 160 N HA -0.203 4.536 4.740 -0.000 0.000 0.199 160 N C -0.618 174.832 175.510 -0.099 0.000 1.036 160 N CA 2.306 55.292 53.050 -0.106 0.000 0.870 160 N CB -2.031 36.426 38.487 -0.050 0.000 1.055 160 N HN 0.289 nan 8.380 nan 0.000 0.436 161 P HA -0.072 nan 4.420 nan 0.000 0.216 161 P C 1.629 178.885 177.300 -0.072 0.000 1.153 161 P CA 0.983 64.034 63.100 -0.082 0.000 0.858 161 P CB -0.045 31.590 31.700 -0.109 0.000 0.789 162 I N -1.401 119.060 120.570 -0.182 0.000 2.286 162 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 162 I C 2.288 178.389 176.117 -0.027 0.000 1.115 162 I CA 1.341 62.556 61.300 -0.143 0.000 1.392 162 I CB -0.478 37.319 38.000 -0.338 0.000 1.065 162 I HN -0.116 nan 8.210 nan 0.000 0.418 163 I N 0.139 120.665 120.570 -0.073 0.000 2.394 163 I HA -0.249 3.920 4.170 -0.000 0.000 0.251 163 I C 2.762 178.887 176.117 0.013 0.000 1.136 163 I CA 1.041 62.328 61.300 -0.022 0.000 1.425 163 I CB -0.351 37.638 38.000 -0.018 0.000 1.079 163 I HN 0.215 nan 8.210 nan 0.000 0.425 164 R N 0.755 121.267 120.500 0.021 0.000 2.066 164 R HA -0.205 4.135 4.340 -0.000 0.000 0.232 164 R C 2.477 178.803 176.300 0.044 0.000 1.131 164 R CA 1.589 57.707 56.100 0.030 0.000 0.955 164 R CB -0.398 29.922 30.300 0.033 0.000 0.851 164 R HN 0.193 nan 8.270 nan 0.000 0.432 165 F N 1.566 121.474 119.950 -0.070 0.000 2.091 165 F HA -0.220 4.307 4.527 -0.000 0.000 0.299 165 F C 1.845 177.592 175.800 -0.088 0.000 1.103 165 F CA 1.633 59.587 58.000 -0.077 0.000 1.228 165 F CB -0.351 38.593 39.000 -0.093 0.000 0.984 165 F HN 0.005 nan 8.300 nan 0.000 0.477 166 L N -0.665 120.535 121.223 -0.039 0.000 2.079 166 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 166 L C 2.570 179.335 176.870 -0.175 0.000 1.081 166 L CA 1.487 56.242 54.840 -0.142 0.000 0.752 166 L CB -0.913 41.141 42.059 -0.009 0.000 0.896 166 L HN 0.107 nan 8.230 nan 0.000 0.433 167 S N -0.529 115.107 115.700 -0.106 0.000 2.383 167 S HA -0.172 4.297 4.470 -0.000 0.000 0.227 167 S C 2.216 176.746 174.600 -0.117 0.000 1.026 167 S CA 1.478 59.630 58.200 -0.080 0.000 0.981 167 S CB -0.188 62.992 63.200 -0.035 0.000 0.818 167 S HN 0.646 nan 8.310 nan 0.000 0.472 168 S N 2.624 118.224 115.700 -0.168 0.000 2.368 168 S HA -0.054 4.416 4.470 -0.000 0.000 0.224 168 S C 1.769 176.246 174.600 -0.206 0.000 1.029 168 S CA 1.150 59.253 58.200 -0.162 0.000 0.988 168 S CB -0.866 62.241 63.200 -0.156 0.000 0.838 168 S HN 0.711 nan 8.310 nan 0.000 0.462 169 I N -1.727 118.622 120.570 -0.369 0.000 3.646 169 I HA 0.358 4.528 4.170 -0.000 0.000 0.301 169 I C 0.621 176.627 176.117 -0.185 0.000 1.276 169 I CA -0.285 60.807 61.300 -0.345 0.000 1.254 169 I CB -0.634 36.946 38.000 -0.701 0.000 1.020 169 I HN 0.082 nan 8.210 nan 0.000 0.473 170 R N 0.749 121.168 120.500 -0.136 0.000 3.641 170 R HA -0.130 4.210 4.340 -0.000 0.000 0.286 170 R C -0.143 176.142 176.300 -0.024 0.000 1.153 170 R CA 0.531 56.598 56.100 -0.055 0.000 0.775 170 R CB -2.288 28.002 30.300 -0.017 0.000 1.215 170 R HN 0.503 nan 8.270 nan 0.000 0.474 171 S N 0.421 116.084 115.700 -0.063 0.000 2.646 171 S HA 0.518 4.988 4.470 -0.000 0.000 0.276 171 S C -1.669 172.927 174.600 -0.007 0.000 1.222 171 S CA -1.074 57.121 58.200 -0.008 0.000 1.014 171 S CB 1.582 64.760 63.200 -0.037 0.000 0.991 171 S HN 0.108 nan 8.310 nan 0.000 0.533 172 P HA 0.389 nan 4.420 nan 0.000 0.281 172 P C -1.278 175.984 177.300 -0.064 0.000 1.281 172 P CA -0.723 62.357 63.100 -0.034 0.000 0.811 172 P CB 0.645 32.301 31.700 -0.073 0.000 1.154 173 L N 0.972 122.177 121.223 -0.030 0.000 2.295 173 L HA 0.396 4.736 4.340 -0.000 0.000 0.285 173 L C -0.819 176.019 176.870 -0.054 0.000 1.035 173 L CA -0.693 54.130 54.840 -0.028 0.000 0.806 173 L CB 0.307 42.377 42.059 0.019 0.000 1.214 173 L HN 0.118 nan 8.230 nan 0.000 0.426 174 L N 4.954 126.137 121.223 -0.066 0.000 2.334 174 L HA 0.830 5.169 4.340 -0.000 0.000 0.277 174 L C -0.109 176.755 176.870 -0.009 0.000 1.075 174 L CA 0.084 54.890 54.840 -0.057 0.000 0.804 174 L CB 1.402 43.413 42.059 -0.079 0.000 1.174 174 L HN 0.822 nan 8.230 nan 0.000 0.438 175 A N 2.420 125.247 122.820 0.011 0.000 2.488 175 A HA 0.669 4.989 4.320 -0.000 0.000 0.298 175 A C -1.177 176.433 177.584 0.043 0.000 1.044 175 A CA -0.809 51.240 52.037 0.020 0.000 0.693 175 A CB 0.927 19.920 19.000 -0.011 0.000 1.272 175 A HN 0.580 nan 8.150 nan 0.000 0.402 176 N N 2.039 120.779 118.700 0.066 0.000 2.420 176 N HA 0.415 5.155 4.740 -0.000 0.000 0.249 176 N C -0.801 174.773 175.510 0.106 0.000 1.033 176 N CA 0.176 53.287 53.050 0.102 0.000 0.944 176 N CB 0.792 39.386 38.487 0.178 0.000 1.113 176 N HN 0.581 nan 8.380 nan 0.000 0.502 177 I N 2.403 122.968 120.570 -0.008 0.000 2.404 177 I HA 0.273 4.442 4.170 -0.000 0.000 0.293 177 I C -0.806 175.279 176.117 -0.054 0.000 0.992 177 I CA -0.737 60.575 61.300 0.021 0.000 1.149 177 I CB 0.995 38.965 38.000 -0.050 0.000 1.315 177 I HN 0.336 nan 8.210 nan 0.000 0.446 178 Y N 6.636 127.058 120.300 0.205 0.000 2.609 178 Y HA 0.264 4.814 4.550 -0.000 0.000 0.350 178 Y C -1.924 174.090 175.900 0.190 0.000 1.050 178 Y CA -1.406 56.843 58.100 0.248 0.000 1.290 178 Y CB 1.051 39.730 38.460 0.365 0.000 1.094 178 Y HN 0.418 nan 8.280 nan 0.000 0.583 179 P HA -0.272 nan 4.420 nan 0.000 0.216 179 P C 1.599 178.940 177.300 0.068 0.000 1.150 179 P CA 1.514 64.713 63.100 0.165 0.000 0.843 179 P CB 0.109 31.942 31.700 0.222 0.000 0.787 180 Y N -0.553 119.577 120.300 -0.284 0.000 2.128 180 Y HA -0.237 4.312 4.550 -0.000 0.000 0.284 180 Y C 1.920 177.571 175.900 -0.414 0.000 1.154 180 Y CA 1.678 59.291 58.100 -0.811 0.000 1.149 180 Y CB -0.993 36.595 38.460 -1.453 0.000 0.976 180 Y HN -0.179 nan 8.280 nan 0.000 0.505 181 F N -0.407 119.526 119.950 -0.029 0.000 2.407 181 F HA -0.089 4.438 4.527 -0.000 0.000 0.299 181 F C 2.402 178.142 175.800 -0.101 0.000 1.097 181 F CA 1.508 59.451 58.000 -0.095 0.000 1.422 181 F CB -0.911 38.112 39.000 0.039 0.000 1.067 181 F HN -0.014 nan 8.300 nan 0.000 0.539 182 T N -0.992 113.647 114.554 0.141 0.000 2.770 182 T HA -0.210 4.140 4.350 -0.000 0.000 0.263 182 T C 1.697 176.419 174.700 0.037 0.000 1.039 182 T CA 1.341 63.491 62.100 0.084 0.000 1.142 182 T CB -0.590 68.335 68.868 0.096 0.000 0.868 182 T HN 0.309 nan 8.240 nan 0.000 0.435 183 Y N 2.381 122.622 120.300 -0.100 0.000 2.049 183 Y HA -0.121 4.428 4.550 -0.000 0.000 0.277 183 Y C 2.604 178.432 175.900 -0.119 0.000 1.143 183 Y CA 1.364 59.411 58.100 -0.088 0.000 1.115 183 Y CB -0.950 37.456 38.460 -0.090 0.000 0.975 183 Y HN 0.167 nan 8.280 nan 0.000 0.487 184 A N 0.352 123.021 122.820 -0.251 0.000 1.940 184 A HA -0.278 4.042 4.320 -0.000 0.000 0.221 184 A C 2.440 179.896 177.584 -0.213 0.000 1.190 184 A CA 2.267 54.160 52.037 -0.241 0.000 0.647 184 A CB -1.883 16.849 19.000 -0.446 0.000 0.821 184 A HN 0.700 nan 8.150 nan 0.000 0.457 185 G N -1.575 107.132 108.800 -0.156 0.000 2.422 185 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.218 185 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.218 185 G C 0.824 175.621 174.900 -0.173 0.000 1.140 185 G CA 0.974 45.998 45.100 -0.127 0.000 0.775 185 G HN 0.506 nan 8.290 nan 0.000 0.545 186 N N -0.123 118.455 118.700 -0.204 0.000 2.733 186 N HA 0.234 4.974 4.740 -0.000 0.000 0.271 186 N C -2.076 173.271 175.510 -0.271 0.000 1.720 186 N CA -1.615 51.318 53.050 -0.195 0.000 0.803 186 N CB 1.648 40.066 38.487 -0.115 0.000 1.208 186 N HN -0.003 nan 8.380 nan 0.000 0.498 187 P HA -0.048 nan 4.420 nan 0.000 0.239 187 P C 0.983 178.179 177.300 -0.174 0.000 1.184 187 P CA 0.492 63.318 63.100 -0.458 0.000 0.760 187 P CB 0.558 31.997 31.700 -0.435 0.000 0.884 188 R N 0.031 120.447 120.500 -0.139 0.000 2.189 188 R HA 0.011 4.351 4.340 -0.000 0.000 0.203 188 R C 0.970 177.242 176.300 -0.047 0.000 1.012 188 R CA 0.794 56.851 56.100 -0.073 0.000 1.015 188 R CB 0.150 30.402 30.300 -0.080 0.000 0.938 188 R HN -0.063 nan 8.270 nan 0.000 0.472 189 D N -0.336 120.029 120.400 -0.058 0.000 2.379 189 D HA 0.110 4.750 4.640 -0.000 0.000 0.218 189 D C -0.002 176.299 176.300 0.001 0.000 1.006 189 D CA 0.415 54.384 54.000 -0.052 0.000 0.893 189 D CB 0.639 41.385 40.800 -0.090 0.000 1.019 189 D HN 0.043 nan 8.370 nan 0.000 0.503 190 I N 2.077 122.679 120.570 0.054 0.000 2.312 190 I HA 0.167 4.337 4.170 -0.000 0.000 0.290 190 I C 0.687 177.003 176.117 0.332 0.000 1.008 190 I CA -0.747 60.691 61.300 0.230 0.000 1.226 190 I CB 0.720 38.882 38.000 0.270 0.000 1.371 190 I HN -0.166 nan 8.210 nan 0.000 0.468 191 S N 5.593 121.501 115.700 0.346 0.000 2.617 191 S HA 0.277 4.747 4.470 -0.000 0.000 0.269 191 S C 0.973 175.828 174.600 0.426 0.000 1.292 191 S CA -0.556 57.856 58.200 0.354 0.000 1.010 191 S CB 1.733 65.054 63.200 0.201 0.000 0.944 191 S HN 0.476 nan 8.310 nan 0.000 0.536 192 L N 2.249 123.665 121.223 0.322 0.000 2.027 192 L HA 0.186 4.526 4.340 -0.000 0.000 0.206 192 L C -1.012 175.838 176.870 -0.033 0.000 1.074 192 L CA 1.455 56.278 54.840 -0.029 0.000 0.745 192 L CB -1.866 40.179 42.059 -0.024 0.000 0.898 192 L HN 0.564 nan 8.230 nan 0.000 0.433 193 P HA -0.250 nan 4.420 nan 0.000 0.216 193 P C 1.316 178.668 177.300 0.087 0.000 1.153 193 P CA 1.486 64.613 63.100 0.046 0.000 0.858 193 P CB -0.262 31.481 31.700 0.071 0.000 0.789 194 Y N 0.733 121.030 120.300 -0.006 0.000 2.165 194 Y HA -0.180 4.370 4.550 -0.000 0.000 0.286 194 Y C 2.300 178.157 175.900 -0.073 0.000 1.155 194 Y CA 1.450 59.542 58.100 -0.014 0.000 1.164 194 Y CB -1.174 37.308 38.460 0.036 0.000 0.978 194 Y HN -0.128 nan 8.280 nan 0.000 0.513 195 A N -0.342 122.438 122.820 -0.067 0.000 2.014 195 A HA -0.017 4.303 4.320 -0.000 0.000 0.218 195 A C 1.921 179.406 177.584 -0.164 0.000 1.163 195 A CA 1.408 53.353 52.037 -0.153 0.000 0.652 195 A CB -0.836 18.145 19.000 -0.031 0.000 0.808 195 A HN 0.488 nan 8.150 nan 0.000 0.449 196 L N -2.430 118.681 121.223 -0.187 0.000 2.700 196 L HA 0.281 4.620 4.340 -0.000 0.000 0.234 196 L C -0.036 176.840 176.870 0.009 0.000 1.156 196 L CA -0.214 54.541 54.840 -0.141 0.000 0.946 196 L CB -0.119 41.783 42.059 -0.262 0.000 1.216 196 L HN 0.308 nan 8.230 nan 0.000 0.493 197 F N -0.566 119.336 119.950 -0.080 0.000 2.953 197 F HA -0.275 4.252 4.527 -0.000 0.000 0.292 197 F C 1.480 177.247 175.800 -0.055 0.000 0.747 197 F CA 1.237 59.179 58.000 -0.097 0.000 1.222 197 F CB -2.243 36.645 39.000 -0.186 0.000 1.457 197 F HN 0.259 nan 8.300 nan 0.000 0.383 198 T N -4.058 110.549 114.554 0.088 0.000 3.273 198 T HA 0.404 4.754 4.350 -0.000 0.000 0.254 198 T C 0.405 175.142 174.700 0.061 0.000 1.002 198 T CA 0.414 62.547 62.100 0.055 0.000 0.913 198 T CB 0.598 69.469 68.868 0.005 0.000 1.056 198 T HN 0.278 nan 8.240 nan 0.000 0.576 199 S N 2.721 118.475 115.700 0.091 0.000 2.594 199 S HA 0.437 4.907 4.470 -0.000 0.000 0.322 199 S C -1.495 173.154 174.600 0.082 0.000 1.085 199 S CA -1.543 56.709 58.200 0.086 0.000 1.116 199 S CB 1.450 64.717 63.200 0.113 0.000 0.979 199 S HN 0.169 nan 8.310 nan 0.000 0.465 200 P HA 0.009 nan 4.420 nan 0.000 0.225 200 P C 0.408 177.731 177.300 0.039 0.000 1.156 200 P CA 0.357 63.487 63.100 0.051 0.000 0.787 200 P CB -0.021 31.701 31.700 0.038 0.000 0.802 201 S N -0.473 115.247 115.700 0.034 0.000 2.617 201 S HA 0.353 4.823 4.470 -0.000 0.000 0.283 201 S C 0.155 174.735 174.600 -0.033 0.000 1.189 201 S CA -0.837 57.371 58.200 0.014 0.000 1.036 201 S CB 1.138 64.360 63.200 0.036 0.000 1.014 201 S HN -0.149 nan 8.310 nan 0.000 0.522 202 V N 3.044 122.881 119.914 -0.129 0.000 2.617 202 V HA 0.022 4.142 4.120 -0.000 0.000 0.304 202 V C 1.064 176.983 176.094 -0.291 0.000 1.040 202 V CA 0.197 62.298 62.300 -0.331 0.000 1.149 202 V CB 0.752 32.059 31.823 -0.860 0.000 0.914 202 V HN 0.904 nan 8.190 nan 0.000 0.487 203 V N 4.989 124.742 119.914 -0.268 0.000 2.806 203 V HA 0.136 4.256 4.120 -0.000 0.000 0.239 203 V C 0.370 176.264 176.094 -0.334 0.000 1.113 203 V CA 0.601 62.719 62.300 -0.305 0.000 1.137 203 V CB 1.000 32.517 31.823 -0.510 0.000 0.865 203 V HN 0.582 nan 8.190 nan 0.000 0.482 204 V N 0.051 119.807 119.914 -0.263 0.000 2.409 204 V HA 0.370 4.490 4.120 -0.000 0.000 0.291 204 V C -1.269 174.791 176.094 -0.057 0.000 1.020 204 V CA -0.783 61.482 62.300 -0.057 0.000 0.848 204 V CB 1.413 33.304 31.823 0.113 0.000 0.990 204 V HN 0.488 nan 8.190 nan 0.000 0.430 205 W N 3.128 124.501 121.300 0.123 0.000 2.335 205 W HA 0.447 5.106 4.660 -0.000 0.000 0.306 205 W C 0.324 176.879 176.519 0.059 0.000 1.216 205 W CA -0.227 57.168 57.345 0.084 0.000 1.237 205 W CB 0.859 30.346 29.460 0.045 0.000 1.243 205 W HN 0.452 nan 8.180 nan 0.000 0.493 206 D N 3.095 123.682 120.400 0.311 0.000 2.502 206 D HA 0.267 4.907 4.640 -0.000 0.000 0.301 206 D C 1.013 177.419 176.300 0.177 0.000 1.202 206 D CA 0.644 54.764 54.000 0.201 0.000 0.878 206 D CB 0.154 41.126 40.800 0.286 0.000 1.062 206 D HN 0.574 nan 8.370 nan 0.000 0.499 207 G N 2.780 111.681 108.800 0.168 0.000 2.665 207 G HA2 -0.433 3.527 3.960 -0.000 0.000 0.326 207 G HA3 -0.433 3.527 3.960 -0.000 0.000 0.326 207 G C 1.140 176.133 174.900 0.155 0.000 1.231 207 G CA 0.583 45.752 45.100 0.116 0.000 0.992 207 G HN 0.454 nan 8.290 nan 0.000 0.549 208 Q N 1.022 120.883 119.800 0.103 0.000 1.975 208 Q HA -0.028 4.312 4.340 -0.000 0.000 0.205 208 Q C 1.930 178.005 176.000 0.125 0.000 0.990 208 Q CA 1.634 57.497 55.803 0.099 0.000 0.845 208 Q CB -0.386 28.383 28.738 0.052 0.000 0.913 208 Q HN 0.665 nan 8.270 nan 0.000 0.420 209 R N -0.665 119.865 120.500 0.049 0.000 2.756 209 R HA 0.238 4.578 4.340 -0.000 0.000 0.264 209 R C 0.288 176.524 176.300 -0.106 0.000 1.026 209 R CA 0.788 56.838 56.100 -0.084 0.000 1.121 209 R CB 0.178 30.362 30.300 -0.194 0.000 0.999 209 R HN 0.224 nan 8.270 nan 0.000 0.449 210 G N 1.341 109.938 108.800 -0.338 0.000 2.732 210 G HA2 0.418 4.378 3.960 -0.000 0.000 0.295 210 G HA3 0.418 4.378 3.960 -0.000 0.000 0.295 210 G C -1.715 172.899 174.900 -0.478 0.000 1.456 210 G CA -0.454 44.348 45.100 -0.496 0.000 1.050 210 G HN 0.361 nan 8.290 nan 0.000 0.525 211 Y N 1.345 121.531 120.300 -0.191 0.000 2.335 211 Y HA 0.330 4.880 4.550 -0.000 0.000 0.339 211 Y C 1.477 177.414 175.900 0.063 0.000 0.987 211 Y CA -0.558 57.544 58.100 0.003 0.000 1.140 211 Y CB 2.372 40.902 38.460 0.117 0.000 1.173 211 Y HN 0.542 nan 8.280 nan 0.000 0.486 212 K N 1.697 122.243 120.400 0.245 0.000 2.379 212 K HA 0.066 4.385 4.320 -0.000 0.000 0.194 212 K C -0.345 176.456 176.600 0.335 0.000 1.031 212 K CA 0.340 56.764 56.287 0.230 0.000 1.037 212 K CB 0.118 32.712 32.500 0.156 0.000 0.824 212 K HN 0.708 nan 8.250 nan 0.000 0.516 213 N N -1.215 117.644 118.700 0.265 0.000 2.396 213 N HA 0.073 4.813 4.740 -0.000 0.000 0.275 213 N C 0.021 175.173 175.510 -0.597 0.000 1.218 213 N CA -0.720 52.207 53.050 -0.205 0.000 0.812 213 N CB 0.891 39.170 38.487 -0.347 0.000 1.592 213 N HN -0.234 nan 8.380 nan 0.000 0.480 214 L N 0.425 120.975 121.223 -1.121 0.000 2.093 214 L HA 0.233 4.573 4.340 -0.000 0.000 0.208 214 L C 1.493 178.169 176.870 -0.323 0.000 1.085 214 L CA 1.473 55.775 54.840 -0.898 0.000 0.755 214 L CB -0.984 40.663 42.059 -0.685 0.000 0.904 214 L HN 0.764 nan 8.230 nan 0.000 0.435 215 F N 0.629 120.327 119.950 -0.420 0.000 2.046 215 F HA -0.286 4.240 4.527 -0.000 0.000 0.297 215 F C 2.282 178.049 175.800 -0.055 0.000 1.123 215 F CA 2.215 60.110 58.000 -0.176 0.000 1.199 215 F CB -0.453 38.468 39.000 -0.133 0.000 0.972 215 F HN 0.199 nan 8.300 nan 0.000 0.474 216 D N 0.386 120.889 120.400 0.172 0.000 2.106 216 D HA -0.224 4.416 4.640 -0.000 0.000 0.191 216 D C 2.331 178.657 176.300 0.044 0.000 0.997 216 D CA 1.776 55.922 54.000 0.243 0.000 0.834 216 D CB -0.838 40.250 40.800 0.481 0.000 0.956 216 D HN 0.392 nan 8.370 nan 0.000 0.448 217 A N 0.155 122.888 122.820 -0.145 0.000 1.972 217 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 217 A C 2.352 179.759 177.584 -0.295 0.000 1.169 217 A CA 1.989 53.716 52.037 -0.517 0.000 0.635 217 A CB -0.636 18.099 19.000 -0.442 0.000 0.810 217 A HN 0.233 nan 8.150 nan 0.000 0.446 218 T N -0.125 114.294 114.554 -0.226 0.000 2.770 218 T HA -0.062 4.288 4.350 -0.000 0.000 0.258 218 T C 1.837 176.381 174.700 -0.260 0.000 1.039 218 T CA 1.286 63.264 62.100 -0.203 0.000 1.143 218 T CB -0.348 68.414 68.868 -0.176 0.000 0.866 218 T HN 0.301 nan 8.240 nan 0.000 0.428 219 L N 1.906 122.912 121.223 -0.363 0.000 2.046 219 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 219 L C 1.703 178.370 176.870 -0.340 0.000 1.077 219 L CA 1.900 56.478 54.840 -0.436 0.000 0.747 219 L CB -0.948 40.798 42.059 -0.522 0.000 0.896 219 L HN 0.059 nan 8.230 nan 0.000 0.432 220 D N -0.307 120.040 120.400 -0.088 0.000 2.144 220 D HA -0.087 4.553 4.640 -0.000 0.000 0.200 220 D C 2.235 178.541 176.300 0.010 0.000 0.978 220 D CA 1.361 55.437 54.000 0.126 0.000 0.833 220 D CB -0.107 40.837 40.800 0.239 0.000 0.961 220 D HN 0.476 nan 8.370 nan 0.000 0.470 221 A N 0.648 123.402 122.820 -0.110 0.000 1.908 221 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 221 A C 2.137 179.619 177.584 -0.171 0.000 1.181 221 A CA 1.169 53.133 52.037 -0.123 0.000 0.627 221 A CB -0.766 18.154 19.000 -0.133 0.000 0.818 221 A HN 0.291 nan 8.150 nan 0.000 0.445 222 L N -1.695 119.393 121.223 -0.226 0.000 2.083 222 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 222 L C 2.241 178.990 176.870 -0.202 0.000 1.083 222 L CA 1.851 56.525 54.840 -0.277 0.000 0.752 222 L CB -0.790 41.097 42.059 -0.286 0.000 0.899 222 L HN 0.439 nan 8.230 nan 0.000 0.433 223 Y N -0.265 119.980 120.300 -0.091 0.000 2.145 223 Y HA -0.179 4.371 4.550 -0.000 0.000 0.286 223 Y C 2.851 178.709 175.900 -0.070 0.000 1.145 223 Y CA 1.399 59.468 58.100 -0.050 0.000 1.148 223 Y CB -1.099 37.353 38.460 -0.013 0.000 0.981 223 Y HN 0.217 nan 8.280 nan 0.000 0.507 224 S N -0.199 115.547 115.700 0.077 0.000 2.382 224 S HA -0.190 4.280 4.470 -0.000 0.000 0.228 224 S C 2.352 176.896 174.600 -0.094 0.000 1.027 224 S CA 0.876 59.078 58.200 0.002 0.000 0.991 224 S CB -0.683 62.508 63.200 -0.015 0.000 0.823 224 S HN 0.496 nan 8.310 nan 0.000 0.469 225 A N 1.865 124.533 122.820 -0.254 0.000 1.865 225 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 225 A C 2.137 179.512 177.584 -0.349 0.000 1.191 225 A CA 1.427 53.119 52.037 -0.574 0.000 0.623 225 A CB -0.920 17.312 19.000 -1.279 0.000 0.826 225 A HN 0.448 nan 8.150 nan 0.000 0.444 226 L N -0.868 120.276 121.223 -0.133 0.000 2.046 226 L HA -0.231 4.108 4.340 -0.000 0.000 0.208 226 L C 2.605 179.551 176.870 0.127 0.000 1.077 226 L CA 1.781 56.731 54.840 0.182 0.000 0.747 226 L CB -0.665 41.522 42.059 0.214 0.000 0.896 226 L HN 0.476 nan 8.230 nan 0.000 0.432 227 E N -0.005 120.239 120.200 0.072 0.000 2.118 227 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 227 E C 2.164 178.794 176.600 0.050 0.000 0.992 227 E CA 1.030 57.463 56.400 0.055 0.000 0.804 227 E CB -0.049 29.673 29.700 0.037 0.000 0.741 227 E HN 0.397 nan 8.360 nan 0.000 0.458 228 R N -0.306 120.218 120.500 0.040 0.000 2.323 228 R HA 0.080 4.420 4.340 -0.000 0.000 0.198 228 R C 0.745 177.096 176.300 0.086 0.000 0.988 228 R CA 0.577 56.706 56.100 0.048 0.000 1.041 228 R CB 0.388 30.705 30.300 0.027 0.000 0.926 228 R HN -0.013 nan 8.270 nan 0.000 0.476 229 A N 0.075 122.969 122.820 0.123 0.000 2.643 229 A HA 0.255 4.575 4.320 -0.000 0.000 0.295 229 A C 0.297 177.941 177.584 0.100 0.000 1.065 229 A CA -0.397 51.725 52.037 0.141 0.000 0.986 229 A CB 0.436 19.591 19.000 0.259 0.000 1.212 229 A HN 0.091 nan 8.150 nan 0.000 0.516 230 S N -1.621 114.123 115.700 0.074 0.000 3.490 230 S HA -0.193 4.277 4.470 -0.000 0.000 0.301 230 S C 1.140 175.775 174.600 0.058 0.000 1.233 230 S CA 1.195 59.426 58.200 0.053 0.000 0.914 230 S CB -1.469 61.754 63.200 0.039 0.000 1.047 230 S HN 1.480 nan 8.310 nan 0.000 0.602 231 G N 0.061 108.912 108.800 0.085 0.000 3.192 231 G HA2 0.444 4.404 3.960 -0.000 0.000 0.239 231 G HA3 0.444 4.404 3.960 -0.000 0.000 0.239 231 G C 1.147 176.099 174.900 0.087 0.000 1.084 231 G CA 0.629 45.785 45.100 0.094 0.000 0.784 231 G HN 0.702 nan 8.290 nan 0.000 0.540 232 G N 1.520 110.360 108.800 0.066 0.000 2.562 232 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.223 232 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.223 232 G C 1.947 176.860 174.900 0.023 0.000 1.102 232 G CA 1.804 46.930 45.100 0.043 0.000 0.742 232 G HN 0.748 nan 8.290 nan 0.000 0.587 233 S N -0.722 114.994 115.700 0.026 0.000 2.548 233 S HA 0.347 4.817 4.470 -0.000 0.000 0.215 233 S C 0.922 175.539 174.600 0.028 0.000 0.976 233 S CA -0.530 57.678 58.200 0.013 0.000 0.908 233 S CB -0.040 63.165 63.200 0.008 0.000 0.781 233 S HN 0.190 nan 8.310 nan 0.000 0.519 234 L N 2.239 123.495 121.223 0.056 0.000 2.426 234 L HA 0.337 4.677 4.340 -0.000 0.000 0.271 234 L C 0.551 177.495 176.870 0.123 0.000 1.169 234 L CA -0.147 54.740 54.840 0.078 0.000 0.836 234 L CB 0.606 42.719 42.059 0.090 0.000 1.112 234 L HN 0.429 nan 8.230 nan 0.000 0.465 235 E N 2.219 122.488 120.200 0.115 0.000 2.242 235 E HA 0.430 4.780 4.350 -0.000 0.000 0.275 235 E C -1.509 175.193 176.600 0.169 0.000 1.002 235 E CA -0.741 55.756 56.400 0.161 0.000 0.841 235 E CB 1.884 31.653 29.700 0.115 0.000 1.109 235 E HN 0.295 nan 8.360 nan 0.000 0.394 236 V N 4.421 124.475 119.914 0.234 0.000 2.384 236 V HA 0.231 4.351 4.120 -0.000 0.000 0.287 236 V C -0.297 175.846 176.094 0.082 0.000 1.020 236 V CA -0.826 61.528 62.300 0.091 0.000 0.850 236 V CB 1.511 33.288 31.823 -0.076 0.000 0.987 236 V HN 0.534 nan 8.190 nan 0.000 0.436 237 V N 5.951 125.885 119.914 0.034 0.000 2.383 237 V HA 0.237 4.356 4.120 -0.000 0.000 0.275 237 V C 0.229 176.387 176.094 0.108 0.000 1.036 237 V CA -0.457 61.890 62.300 0.079 0.000 0.889 237 V CB 1.879 33.687 31.823 -0.026 0.000 0.985 237 V HN 0.651 nan 8.190 nan 0.000 0.459 238 V N 5.853 125.869 119.914 0.170 0.000 2.302 238 V HA 0.038 4.158 4.120 -0.000 0.000 0.244 238 V C 1.498 177.763 176.094 0.284 0.000 1.160 238 V CA 0.597 63.007 62.300 0.184 0.000 1.127 238 V CB 0.369 32.347 31.823 0.257 0.000 1.253 238 V HN 1.111 nan 8.190 nan 0.000 0.496 239 S N 2.372 118.202 115.700 0.216 0.000 2.555 239 S HA 0.041 4.510 4.470 -0.000 0.000 0.230 239 S C 0.522 175.264 174.600 0.237 0.000 0.978 239 S CA 0.281 58.612 58.200 0.218 0.000 0.934 239 S CB 0.084 63.312 63.200 0.047 0.000 0.766 239 S HN 0.815 nan 8.310 nan 0.000 0.533 240 E N -0.368 119.955 120.200 0.205 0.000 2.451 240 E HA 0.473 4.823 4.350 -0.000 0.000 0.295 240 E C -1.844 174.706 176.600 -0.083 0.000 0.966 240 E CA -0.245 56.251 56.400 0.160 0.000 0.808 240 E CB 1.637 31.418 29.700 0.136 0.000 1.242 240 E HN 0.118 nan 8.360 nan 0.000 0.412 241 S N 2.276 117.924 115.700 -0.087 0.000 2.558 241 S HA 0.866 5.336 4.470 -0.000 0.000 0.277 241 S C -1.157 173.490 174.600 0.078 0.000 1.143 241 S CA 0.234 58.230 58.200 -0.341 0.000 0.865 241 S CB 1.583 64.812 63.200 0.048 0.000 1.102 241 S HN 0.843 nan 8.310 nan 0.000 0.454 242 G N 1.940 110.861 108.800 0.202 0.000 2.451 242 G HA2 0.528 4.488 3.960 -0.000 0.000 0.292 242 G HA3 0.528 4.488 3.960 -0.000 0.000 0.292 242 G C -2.496 172.817 174.900 0.689 0.000 1.427 242 G CA -0.467 45.000 45.100 0.611 0.000 0.792 242 G HN 0.685 nan 8.290 nan 0.000 0.498 243 W N 2.165 123.689 121.300 0.373 0.000 2.968 243 W HA 0.521 5.181 4.660 -0.000 0.000 0.337 243 W C -2.624 173.668 176.519 -0.377 0.000 1.060 243 W CA -2.188 55.088 57.345 -0.114 0.000 1.240 243 W CB 2.371 31.657 29.460 -0.289 0.000 1.370 243 W HN 0.492 nan 8.180 nan 0.000 0.459 244 P HA 0.002 nan 4.420 nan 0.000 0.268 244 P C 0.538 177.609 177.300 -0.382 0.000 1.204 244 P CA 0.431 62.925 63.100 -1.011 0.000 0.768 244 P CB 1.230 32.080 31.700 -1.417 0.000 0.842 245 S N 1.663 117.160 115.700 -0.338 0.000 2.575 245 S HA 0.482 4.952 4.470 -0.000 0.000 0.215 245 S C 0.560 174.903 174.600 -0.428 0.000 0.966 245 S CA 0.156 58.082 58.200 -0.457 0.000 0.911 245 S CB -0.223 62.397 63.200 -0.967 0.000 0.780 245 S HN 0.812 nan 8.310 nan 0.000 0.514 246 A N -1.263 121.346 122.820 -0.352 0.000 2.522 246 A HA 0.647 4.967 4.320 -0.000 0.000 0.291 246 A C 0.495 177.929 177.584 -0.250 0.000 1.039 246 A CA -0.227 51.600 52.037 -0.350 0.000 0.643 246 A CB -0.166 18.487 19.000 -0.579 0.000 1.310 246 A HN 1.375 nan 8.150 nan 0.000 0.436 247 G N -1.595 107.140 108.800 -0.109 0.000 2.231 247 G HA2 0.536 4.496 3.960 -0.000 0.000 0.206 247 G HA3 0.536 4.496 3.960 -0.000 0.000 0.206 247 G C 0.539 175.496 174.900 0.095 0.000 0.996 247 G CA 1.233 46.376 45.100 0.071 0.000 0.645 247 G HN 2.838 nan 8.290 nan 0.000 0.498 248 A N -1.346 121.528 122.820 0.090 0.000 2.410 248 A HA 0.669 4.988 4.320 -0.000 0.000 0.300 248 A C -0.656 177.053 177.584 0.208 0.000 1.077 248 A CA -0.051 52.085 52.037 0.166 0.000 0.610 248 A CB -0.164 18.964 19.000 0.214 0.000 1.371 248 A HN 1.642 nan 8.150 nan 0.000 0.510 249 F N 1.419 121.429 119.950 0.101 0.000 2.623 249 F HA 0.358 4.885 4.527 -0.000 0.000 0.383 249 F C 1.316 177.223 175.800 0.178 0.000 1.077 249 F CA 1.606 59.666 58.000 0.100 0.000 1.268 249 F CB 0.378 39.399 39.000 0.034 0.000 1.053 249 F HN 2.264 nan 8.300 nan 0.000 0.571 250 A N 3.374 125.857 122.820 -0.562 0.000 2.945 250 A HA -0.130 4.190 4.320 -0.000 0.000 0.263 250 A C 0.531 178.240 177.584 0.207 0.000 1.293 250 A CA 0.898 52.772 52.037 -0.273 0.000 0.944 250 A CB -2.447 16.403 19.000 -0.250 0.000 1.093 250 A HN 1.998 nan 8.150 nan 0.000 0.786 251 A N 0.566 123.458 122.820 0.120 0.000 2.391 251 A HA 0.667 4.987 4.320 -0.000 0.000 0.316 251 A C 0.540 178.141 177.584 0.029 0.000 1.381 251 A CA 0.894 52.957 52.037 0.044 0.000 0.998 251 A CB -0.209 18.723 19.000 -0.114 0.000 1.147 251 A HN 1.982 nan 8.150 nan 0.000 0.545 252 T N -1.822 112.779 114.554 0.078 0.000 2.841 252 T HA 0.586 4.936 4.350 -0.000 0.000 0.296 252 T C 0.368 175.095 174.700 0.044 0.000 1.166 252 T CA -0.438 61.707 62.100 0.075 0.000 1.007 252 T CB 0.541 69.465 68.868 0.092 0.000 1.253 252 T HN 0.145 nan 8.240 nan 0.000 0.511 253 F N 0.688 120.690 119.950 0.088 0.000 2.206 253 F HA 0.033 4.560 4.527 -0.000 0.000 0.298 253 F C 2.354 178.217 175.800 0.105 0.000 1.090 253 F CA 1.129 59.236 58.000 0.179 0.000 1.323 253 F CB -0.148 38.937 39.000 0.142 0.000 1.028 253 F HN 0.580 nan 8.300 nan 0.000 0.492 254 D N 0.119 120.631 120.400 0.185 0.000 2.097 254 D HA -0.168 4.472 4.640 -0.000 0.000 0.195 254 D C 1.899 178.119 176.300 -0.134 0.000 0.989 254 D CA 1.171 55.191 54.000 0.034 0.000 0.827 254 D CB -0.507 40.300 40.800 0.012 0.000 0.966 254 D HN 0.186 nan 8.370 nan 0.000 0.456 255 N N 0.515 119.094 118.700 -0.202 0.000 2.084 255 N HA -0.106 4.633 4.740 -0.000 0.000 0.190 255 N C 1.952 176.983 175.510 -0.798 0.000 1.030 255 N CA 1.322 54.058 53.050 -0.523 0.000 0.849 255 N CB -0.741 37.488 38.487 -0.430 0.000 1.012 255 N HN 0.232 nan 8.380 nan 0.000 0.423 256 G N 0.978 109.462 108.800 -0.528 0.000 2.440 256 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.218 256 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.218 256 G C 1.642 176.059 174.900 -0.804 0.000 1.154 256 G CA 0.879 45.647 45.100 -0.554 0.000 0.767 256 G HN 0.336 nan 8.290 nan 0.000 0.552 257 R N -0.111 119.978 120.500 -0.684 0.000 2.081 257 R HA -0.065 4.275 4.340 -0.000 0.000 0.235 257 R C 2.587 178.677 176.300 -0.349 0.000 1.131 257 R CA 1.941 57.726 56.100 -0.526 0.000 0.960 257 R CB -0.588 29.683 30.300 -0.049 0.000 0.856 257 R HN 0.324 nan 8.270 nan 0.000 0.436 258 T N 0.089 114.458 114.554 -0.309 0.000 2.708 258 T HA -0.200 4.149 4.350 -0.000 0.000 0.266 258 T C 1.375 175.936 174.700 -0.232 0.000 1.037 258 T CA 1.586 63.536 62.100 -0.250 0.000 1.146 258 T CB -0.528 68.186 68.868 -0.256 0.000 0.865 258 T HN 0.365 nan 8.240 nan 0.000 0.435 259 Y N 1.817 121.847 120.300 -0.449 0.000 2.109 259 Y HA -0.032 4.518 4.550 -0.000 0.000 0.285 259 Y C 2.058 177.861 175.900 -0.163 0.000 1.131 259 Y CA 1.148 59.070 58.100 -0.296 0.000 1.121 259 Y CB -0.565 37.647 38.460 -0.413 0.000 0.987 259 Y HN 0.087 nan 8.280 nan 0.000 0.495 260 L N -1.035 120.060 121.223 -0.212 0.000 2.056 260 L HA -0.198 4.142 4.340 -0.000 0.000 0.207 260 L C 2.796 179.494 176.870 -0.287 0.000 1.078 260 L CA 1.432 56.126 54.840 -0.243 0.000 0.749 260 L CB -0.975 40.988 42.059 -0.159 0.000 0.901 260 L HN 0.218 nan 8.230 nan 0.000 0.433 261 S N 0.455 115.988 115.700 -0.278 0.000 2.365 261 S HA -0.219 4.251 4.470 -0.000 0.000 0.221 261 S C 1.914 176.337 174.600 -0.294 0.000 1.037 261 S CA 1.997 60.046 58.200 -0.253 0.000 1.060 261 S CB -0.247 62.825 63.200 -0.213 0.000 0.974 261 S HN 0.450 nan 8.310 nan 0.000 0.427 262 N N 1.474 119.978 118.700 -0.327 0.000 2.069 262 N HA -0.101 4.639 4.740 -0.000 0.000 0.191 262 N C 1.727 176.806 175.510 -0.717 0.000 1.031 262 N CA 1.304 54.087 53.050 -0.444 0.000 0.852 262 N CB -1.047 37.219 38.487 -0.368 0.000 1.018 262 N HN 0.373 nan 8.380 nan 0.000 0.423 263 L N 1.633 122.364 121.223 -0.821 0.000 1.997 263 L HA -0.129 4.211 4.340 -0.000 0.000 0.216 263 L C 2.045 178.607 176.870 -0.512 0.000 1.074 263 L CA 1.426 55.743 54.840 -0.872 0.000 0.763 263 L CB -0.680 40.934 42.059 -0.741 0.000 0.890 263 L HN 0.138 nan 8.230 nan 0.000 0.434 264 I N -0.936 119.424 120.570 -0.349 0.000 2.264 264 I HA -0.320 3.850 4.170 -0.000 0.000 0.248 264 I C 2.447 178.440 176.117 -0.207 0.000 1.111 264 I CA 1.060 62.231 61.300 -0.214 0.000 1.382 264 I CB -0.405 37.500 38.000 -0.159 0.000 1.060 264 I HN 0.427 nan 8.210 nan 0.000 0.418 265 Q N -0.511 119.140 119.800 -0.250 0.000 2.083 265 Q HA -0.213 4.127 4.340 -0.000 0.000 0.198 265 Q C 2.106 177.975 176.000 -0.218 0.000 0.969 265 Q CA 1.554 57.232 55.803 -0.208 0.000 0.838 265 Q CB -0.636 27.980 28.738 -0.202 0.000 0.900 265 Q HN 0.592 nan 8.270 nan 0.000 0.436 266 H N 0.803 119.618 119.070 -0.425 0.000 2.319 266 H HA -0.101 4.455 4.556 -0.000 0.000 0.299 266 H C 1.735 176.928 175.328 -0.226 0.000 1.092 266 H CA 2.154 57.956 56.048 -0.409 0.000 1.302 266 H CB 0.130 29.404 29.762 -0.814 0.000 1.373 266 H HN 0.105 nan 8.280 nan 0.000 0.497 267 V N -0.870 118.975 119.914 -0.115 0.000 3.383 267 V HA -0.066 4.054 4.120 -0.000 0.000 0.272 267 V C 1.601 177.660 176.094 -0.058 0.000 1.181 267 V CA 1.323 63.607 62.300 -0.027 0.000 1.171 267 V CB -0.594 31.227 31.823 -0.002 0.000 0.800 267 V HN 0.303 nan 8.190 nan 0.000 0.515 268 K N -0.154 120.179 120.400 -0.111 0.000 2.365 268 K HA 0.079 4.399 4.320 -0.000 0.000 0.199 268 K C 1.279 177.829 176.600 -0.083 0.000 1.045 268 K CA 0.474 56.709 56.287 -0.086 0.000 0.962 268 K CB 0.096 32.538 32.500 -0.097 0.000 0.759 268 K HN 0.402 nan 8.250 nan 0.000 0.469 269 R N -1.085 119.340 120.500 -0.126 0.000 3.212 269 R HA 0.423 4.763 4.340 -0.000 0.000 0.240 269 R C 0.228 176.484 176.300 -0.074 0.000 1.470 269 R CA -0.481 55.552 56.100 -0.112 0.000 1.041 269 R CB 0.747 30.951 30.300 -0.160 0.000 1.494 269 R HN 0.142 nan 8.270 nan 0.000 0.502 270 G N -0.670 108.104 108.800 -0.044 0.000 3.119 270 G HA2 0.441 4.401 3.960 -0.000 0.000 0.206 270 G HA3 0.441 4.401 3.960 -0.000 0.000 0.206 270 G C -0.682 174.288 174.900 0.117 0.000 1.313 270 G CA -0.079 45.056 45.100 0.058 0.000 1.010 270 G HN 0.549 nan 8.290 nan 0.000 0.578 271 T N -2.352 112.319 114.554 0.195 0.000 2.949 271 T HA 0.534 4.884 4.350 -0.000 0.000 0.287 271 T C -2.002 172.790 174.700 0.155 0.000 1.034 271 T CA -1.485 60.773 62.100 0.262 0.000 1.018 271 T CB 2.223 71.302 68.868 0.351 0.000 1.135 271 T HN 0.083 nan 8.240 nan 0.000 0.532 272 P HA -0.060 nan 4.420 nan 0.000 0.216 272 P C 1.274 178.588 177.300 0.024 0.000 1.150 272 P CA 1.275 64.365 63.100 -0.017 0.000 0.843 272 P CB 0.087 31.617 31.700 -0.284 0.000 0.787 273 K N -1.177 119.285 120.400 0.103 0.000 2.167 273 K HA 0.027 4.347 4.320 -0.000 0.000 0.203 273 K C 0.606 177.191 176.600 -0.025 0.000 1.052 273 K CA 0.847 57.167 56.287 0.054 0.000 0.956 273 K CB 0.144 32.702 32.500 0.097 0.000 0.735 273 K HN 0.106 nan 8.250 nan 0.000 0.451 274 R N 0.477 120.968 120.500 -0.015 0.000 2.718 274 R HA 0.127 4.467 4.340 -0.000 0.000 0.266 274 R C -2.363 173.937 176.300 0.000 0.000 1.776 274 R CA -0.912 55.150 56.100 -0.064 0.000 1.567 274 R CB 1.208 31.384 30.300 -0.208 0.000 1.336 274 R HN 0.026 nan 8.270 nan 0.000 0.619 275 P HA -0.073 nan 4.420 nan 0.000 0.231 275 P C 0.413 177.707 177.300 -0.009 0.000 1.168 275 P CA 0.679 63.781 63.100 0.002 0.000 0.779 275 P CB 0.492 32.188 31.700 -0.007 0.000 0.844 276 K N 0.008 120.401 120.400 -0.013 0.000 2.002 276 K HA -0.087 4.233 4.320 -0.000 0.000 0.209 276 K C 1.615 178.212 176.600 -0.006 0.000 1.048 276 K CA 0.996 57.275 56.287 -0.012 0.000 0.930 276 K CB -0.136 32.355 32.500 -0.015 0.000 0.714 276 K HN 0.060 nan 8.250 nan 0.000 0.438 277 R N 0.307 120.809 120.500 0.004 0.000 2.540 277 R HA 0.360 4.700 4.340 -0.000 0.000 0.287 277 R C -1.072 175.249 176.300 0.034 0.000 0.980 277 R CA -0.399 55.712 56.100 0.018 0.000 0.966 277 R CB 1.401 31.716 30.300 0.026 0.000 1.106 277 R HN 0.132 nan 8.270 nan 0.000 0.480 278 A N 4.202 127.040 122.820 0.030 0.000 2.445 278 A HA 0.233 4.552 4.320 -0.000 0.000 0.242 278 A C -0.037 177.593 177.584 0.077 0.000 1.075 278 A CA -0.223 51.834 52.037 0.033 0.000 0.777 278 A CB 0.233 19.242 19.000 0.014 0.000 1.013 278 A HN 0.563 nan 8.150 nan 0.000 0.493 279 I N 1.932 122.563 120.570 0.101 0.000 2.301 279 I HA 0.159 4.329 4.170 -0.000 0.000 0.292 279 I C 0.686 176.872 176.117 0.116 0.000 1.046 279 I CA 0.088 61.483 61.300 0.159 0.000 1.282 279 I CB 0.293 38.453 38.000 0.267 0.000 1.409 279 I HN 0.856 nan 8.210 nan 0.000 0.484 280 E N 5.655 125.921 120.200 0.110 0.000 2.351 280 E HA 0.178 4.528 4.350 -0.000 0.000 0.266 280 E C -0.863 175.760 176.600 0.038 0.000 1.031 280 E CA 0.162 56.593 56.400 0.051 0.000 0.911 280 E CB 0.624 30.400 29.700 0.127 0.000 0.986 280 E HN 0.582 nan 8.360 nan 0.000 0.446 281 T N 4.525 119.021 114.554 -0.096 0.000 2.876 281 T HA 0.335 4.685 4.350 -0.000 0.000 0.289 281 T C -1.349 173.214 174.700 -0.229 0.000 1.014 281 T CA -0.498 61.590 62.100 -0.018 0.000 0.986 281 T CB 0.604 69.505 68.868 0.054 0.000 1.021 281 T HN 0.314 nan 8.240 nan 0.000 0.458 282 Y N 2.223 122.614 120.300 0.153 0.000 2.447 282 Y HA 0.447 4.997 4.550 -0.000 0.000 0.325 282 Y C 0.357 176.371 175.900 0.189 0.000 0.976 282 Y CA -1.099 57.100 58.100 0.165 0.000 1.280 282 Y CB 0.493 39.058 38.460 0.175 0.000 1.104 282 Y HN 0.397 nan 8.280 nan 0.000 0.486 283 L N 3.695 125.078 121.223 0.267 0.000 2.483 283 L HA 0.078 4.418 4.340 -0.000 0.000 0.276 283 L C -0.452 176.640 176.870 0.371 0.000 1.213 283 L CA 0.375 55.378 54.840 0.272 0.000 0.843 283 L CB 0.330 42.513 42.059 0.207 0.000 1.107 283 L HN 0.573 nan 8.230 nan 0.000 0.487 284 F N 2.706 122.792 119.950 0.227 0.000 2.553 284 F HA 0.704 5.231 4.527 -0.000 0.000 0.335 284 F C -0.277 175.709 175.800 0.310 0.000 1.148 284 F CA -0.217 57.932 58.000 0.248 0.000 0.963 284 F CB 1.075 40.206 39.000 0.218 0.000 1.217 284 F HN 0.585 nan 8.300 nan 0.000 0.441 285 A N 5.175 127.894 122.820 -0.169 0.000 2.593 285 A HA 0.529 4.849 4.320 -0.000 0.000 0.304 285 A C 0.141 177.664 177.584 -0.102 0.000 1.233 285 A CA -0.604 51.285 52.037 -0.245 0.000 0.661 285 A CB 0.999 19.541 19.000 -0.763 0.000 1.338 285 A HN 0.780 nan 8.150 nan 0.000 0.495 286 M N -0.288 119.246 119.600 -0.109 0.000 2.084 286 M HA 0.176 4.656 4.480 -0.000 0.000 0.259 286 M C -0.413 175.611 176.300 -0.459 0.000 1.072 286 M CA 2.057 57.159 55.300 -0.330 0.000 1.107 286 M CB -0.517 31.783 32.600 -0.500 0.000 1.299 286 M HN 0.504 nan 8.290 nan 0.000 0.413 287 F N 0.219 120.231 119.950 0.103 0.000 2.522 287 F HA 0.330 4.857 4.527 -0.000 0.000 0.324 287 F C 0.307 176.140 175.800 0.054 0.000 1.077 287 F CA -1.815 56.246 58.000 0.100 0.000 0.944 287 F CB 0.511 39.580 39.000 0.114 0.000 1.175 287 F HN -0.054 nan 8.300 nan 0.000 0.468 288 D N 1.293 121.838 120.400 0.240 0.000 2.406 288 D HA 0.008 4.648 4.640 -0.000 0.000 0.234 288 D C -0.470 175.914 176.300 0.139 0.000 1.196 288 D CA 0.582 54.663 54.000 0.135 0.000 0.881 288 D CB 0.646 41.510 40.800 0.106 0.000 1.205 288 D HN 0.614 nan 8.370 nan 0.000 0.453 289 E N 0.523 120.773 120.200 0.083 0.000 2.795 289 E HA 0.039 4.389 4.350 -0.000 0.000 0.226 289 E C 0.284 176.906 176.600 0.036 0.000 1.088 289 E CA -0.388 56.060 56.400 0.080 0.000 0.812 289 E CB 0.346 30.104 29.700 0.097 0.000 1.328 289 E HN 0.308 nan 8.360 nan 0.000 0.410 290 N N 1.489 120.202 118.700 0.021 0.000 2.635 290 N HA -0.179 4.561 4.740 -0.000 0.000 0.191 290 N C 0.709 176.227 175.510 0.013 0.000 1.155 290 N CA 0.749 53.797 53.050 -0.003 0.000 0.927 290 N CB 0.078 38.576 38.487 0.018 0.000 0.976 290 N HN 0.206 nan 8.380 nan 0.000 0.448 291 K N -0.507 119.908 120.400 0.025 0.000 2.374 291 K HA 0.139 4.459 4.320 -0.000 0.000 0.196 291 K C 0.008 176.624 176.600 0.027 0.000 1.023 291 K CA 0.035 56.337 56.287 0.025 0.000 1.103 291 K CB 0.421 32.937 32.500 0.025 0.000 0.848 291 K HN 0.263 nan 8.250 nan 0.000 0.528 292 K N 0.920 121.340 120.400 0.033 0.000 2.109 292 K HA 0.247 4.567 4.320 -0.000 0.000 0.243 292 K C 0.026 176.650 176.600 0.040 0.000 1.006 292 K CA -0.595 55.716 56.287 0.040 0.000 0.917 292 K CB 0.863 33.404 32.500 0.067 0.000 1.081 292 K HN -0.194 nan 8.250 nan 0.000 0.468 293 Q N 1.209 121.033 119.800 0.040 0.000 2.397 293 Q HA 0.388 4.728 4.340 -0.000 0.000 0.275 293 Q C -2.219 173.807 176.000 0.043 0.000 1.090 293 Q CA -1.797 54.031 55.803 0.041 0.000 0.809 293 Q CB 1.812 30.568 28.738 0.029 0.000 1.362 293 Q HN 0.536 nan 8.270 nan 0.000 0.431 294 P HA 0.125 nan 4.420 nan 0.000 0.318 294 P C 0.570 177.926 177.300 0.092 0.000 1.309 294 P CA -0.176 62.966 63.100 0.071 0.000 0.736 294 P CB 0.981 32.727 31.700 0.076 0.000 1.440 295 E N -0.194 120.067 120.200 0.103 0.000 2.021 295 E HA -0.175 4.174 4.350 -0.000 0.000 0.200 295 E C 1.831 178.525 176.600 0.157 0.000 1.015 295 E CA 1.681 58.156 56.400 0.126 0.000 0.824 295 E CB -1.371 28.413 29.700 0.140 0.000 0.762 295 E HN 0.122 nan 8.360 nan 0.000 0.454 296 V N 0.650 120.665 119.914 0.168 0.000 2.439 296 V HA -0.281 3.839 4.120 -0.000 0.000 0.253 296 V C 1.945 178.109 176.094 0.117 0.000 1.074 296 V CA 2.582 64.959 62.300 0.129 0.000 1.076 296 V CB -0.472 31.431 31.823 0.135 0.000 0.664 296 V HN 0.307 nan 8.190 nan 0.000 0.461 297 E N 0.006 120.341 120.200 0.225 0.000 2.463 297 E HA -0.137 4.213 4.350 -0.000 0.000 0.201 297 E C 1.906 178.651 176.600 0.241 0.000 1.045 297 E CA 0.892 57.497 56.400 0.342 0.000 0.872 297 E CB -0.133 29.703 29.700 0.226 0.000 0.797 297 E HN 0.675 nan 8.360 nan 0.000 0.538 298 K N -0.841 119.559 120.400 -0.000 0.000 2.374 298 K HA 0.093 4.412 4.320 -0.000 0.000 0.196 298 K C 0.230 176.544 176.600 -0.476 0.000 1.023 298 K CA 0.179 56.331 56.287 -0.224 0.000 1.103 298 K CB 0.461 32.730 32.500 -0.384 0.000 0.848 298 K HN 0.176 nan 8.250 nan 0.000 0.528 299 H N -0.908 118.155 119.070 -0.011 0.000 2.510 299 H HA 0.139 4.695 4.556 -0.000 0.000 0.266 299 H C -0.006 175.190 175.328 -0.222 0.000 1.146 299 H CA -0.238 55.735 56.048 -0.126 0.000 0.993 299 H CB 0.133 29.777 29.762 -0.196 0.000 1.727 299 H HN 0.073 nan 8.280 nan 0.000 0.590 300 F N 1.063 121.066 119.950 0.088 0.000 2.773 300 F HA 0.208 4.735 4.527 -0.000 0.000 0.304 300 F C 1.843 177.656 175.800 0.022 0.000 1.129 300 F CA -0.198 57.868 58.000 0.110 0.000 1.378 300 F CB 0.334 39.507 39.000 0.288 0.000 1.095 300 F HN 0.123 nan 8.300 nan 0.000 0.565 301 G N -0.161 108.713 108.800 0.124 0.000 2.483 301 G HA2 0.309 4.269 3.960 -0.000 0.000 0.248 301 G HA3 0.309 4.269 3.960 -0.000 0.000 0.248 301 G C 0.462 175.374 174.900 0.019 0.000 1.248 301 G CA -0.294 44.836 45.100 0.050 0.000 0.838 301 G HN 0.125 nan 8.290 nan 0.000 0.566 302 L N 0.424 121.635 121.223 -0.020 0.000 2.556 302 L HA 0.444 4.784 4.340 -0.000 0.000 0.226 302 L C 0.074 176.671 176.870 -0.456 0.000 1.089 302 L CA 0.370 55.159 54.840 -0.086 0.000 0.864 302 L CB -0.246 41.823 42.059 0.016 0.000 1.067 302 L HN 0.405 nan 8.230 nan 0.000 0.477 303 F N -2.064 117.714 119.950 -0.286 0.000 2.508 303 F HA 0.451 4.978 4.527 -0.000 0.000 0.325 303 F C 0.066 175.856 175.800 -0.017 0.000 1.090 303 F CA -0.989 56.888 58.000 -0.204 0.000 0.945 303 F CB 1.303 40.082 39.000 -0.367 0.000 1.156 303 F HN -0.332 nan 8.300 nan 0.000 0.463 304 F N 3.156 123.324 119.950 0.363 0.000 2.382 304 F HA 0.296 4.823 4.527 -0.000 0.000 0.331 304 F C -1.270 174.731 175.800 0.336 0.000 1.121 304 F CA -1.900 56.279 58.000 0.298 0.000 1.183 304 F CB 0.356 39.491 39.000 0.224 0.000 1.207 304 F HN 0.331 nan 8.300 nan 0.000 0.555 305 P HA -0.222 nan 4.420 nan 0.000 0.217 305 P C 0.776 178.108 177.300 0.055 0.000 1.148 305 P CA 1.557 64.757 63.100 0.168 0.000 0.834 305 P CB -0.023 31.729 31.700 0.087 0.000 0.783 306 N N -0.715 118.002 118.700 0.029 0.000 2.434 306 N HA -0.063 4.677 4.740 -0.000 0.000 0.196 306 N C 0.069 175.451 175.510 -0.214 0.000 1.183 306 N CA 0.286 53.213 53.050 -0.206 0.000 0.849 306 N CB -0.823 37.369 38.487 -0.491 0.000 0.992 306 N HN 0.060 nan 8.380 nan 0.000 0.460 307 K N -1.450 119.028 120.400 0.130 0.000 3.230 307 K HA -0.127 4.193 4.320 -0.000 0.000 0.285 307 K C -1.199 175.701 176.600 0.499 0.000 1.196 307 K CA 0.616 57.069 56.287 0.276 0.000 0.838 307 K CB -1.414 31.134 32.500 0.080 0.000 1.262 307 K HN 0.258 nan 8.250 nan 0.000 0.492 308 W N 2.163 123.738 121.300 0.459 0.000 2.520 308 W HA 0.322 4.982 4.660 0.000 0.000 0.323 308 W C 0.752 177.466 176.519 0.325 0.000 1.062 308 W CA -0.918 56.650 57.345 0.371 0.000 1.215 308 W CB 0.597 30.219 29.460 0.271 0.000 1.340 308 W HN 0.013 nan 8.180 nan 0.000 0.516 309 Q N 2.120 122.087 119.800 0.278 0.000 2.395 309 Q HA -0.024 4.316 4.340 -0.000 0.000 0.271 309 Q C 0.921 176.827 176.000 -0.157 0.000 1.026 309 Q CA 0.549 56.210 55.803 -0.236 0.000 0.900 309 Q CB 1.171 29.731 28.738 -0.296 0.000 1.266 309 Q HN 0.432 nan 8.270 nan 0.000 0.430 310 K N 1.043 121.104 120.400 -0.566 0.000 2.262 310 K HA -0.029 4.291 4.320 -0.000 0.000 0.200 310 K C 0.632 176.876 176.600 -0.594 0.000 1.049 310 K CA 0.871 56.720 56.287 -0.731 0.000 0.979 310 K CB 0.455 32.132 32.500 -1.371 0.000 0.773 310 K HN 0.501 nan 8.250 nan 0.000 0.474 311 Y N -0.408 119.826 120.300 -0.110 0.000 2.453 311 Y HA 0.205 4.754 4.550 -0.000 0.000 0.247 311 Y C -0.095 175.719 175.900 -0.143 0.000 1.124 311 Y CA -1.214 56.829 58.100 -0.096 0.000 1.243 311 Y CB -0.047 38.339 38.460 -0.123 0.000 1.213 311 Y HN -0.004 nan 8.280 nan 0.000 0.523 312 N N 1.174 119.823 118.700 -0.086 0.000 2.696 312 N HA -0.191 4.549 4.740 -0.000 0.000 0.256 312 N C -1.266 174.123 175.510 -0.202 0.000 1.031 312 N CA 0.288 53.262 53.050 -0.127 0.000 0.730 312 N CB -1.155 37.285 38.487 -0.078 0.000 0.894 312 N HN 0.345 nan 8.380 nan 0.000 0.544 313 L N -0.193 120.808 121.223 -0.371 0.000 2.387 313 L HA 0.453 4.793 4.340 -0.000 0.000 0.266 313 L C 0.888 177.301 176.870 -0.762 0.000 1.059 313 L CA -1.002 53.501 54.840 -0.562 0.000 0.801 313 L CB 0.911 42.541 42.059 -0.714 0.000 1.223 313 L HN 0.265 nan 8.230 nan 0.000 0.456 314 N N 0.335 118.687 118.700 -0.581 0.000 2.609 314 N HA 0.246 4.986 4.740 -0.000 0.000 0.234 314 N C -0.099 175.186 175.510 -0.374 0.000 1.001 314 N CA -0.376 52.434 53.050 -0.401 0.000 0.926 314 N CB 0.369 38.730 38.487 -0.209 0.000 1.130 314 N HN 0.353 nan 8.380 nan 0.000 0.510 315 F N 0.389 120.324 119.950 -0.024 0.000 2.802 315 F HA 0.169 4.696 4.527 -0.000 0.000 0.300 315 F C 1.693 177.480 175.800 -0.021 0.000 1.168 315 F CA -0.041 57.946 58.000 -0.021 0.000 1.433 315 F CB -0.343 38.661 39.000 0.008 0.000 1.115 315 F HN 0.289 nan 8.300 nan 0.000 0.582 316 S N 0.000 115.752 115.700 0.086 0.000 2.498 316 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 316 S CA 0.000 58.231 58.200 0.051 0.000 1.107 316 S CB 0.000 63.220 63.200 0.034 0.000 0.593 316 S HN 0.000 nan 8.310 nan 0.000 0.517