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 1ig0_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSEECIENPE RIKIGTDLIN IRNKMNLKEL IHPNEDENST LLILNQKIDI DATA SEQUENCE PRPLFYKIWK LHDLKVCADG AANRLYDYLD DDETLRIKYL PNYIIGDLDS DATA SEQUENCE LSEKVYKYYR KNKVTIIKQT TQYSTDFTKC VNLISLHFNS PEFRSLISNK DATA SEQUENCE DNLQSNHGIE LEKGIHTLYN TMTESLVFSK VTPISLLALG GIGGRFDQTV DATA SEQUENCE HSITQLYTLS ENASYFKLCY MTPTDLIFLI KKNGTLIEYD PQFRNTCIGN DATA SEQUENCE CGLLPIGEAT LVKETRGLKW DVKNWPTSVV TGRVSSSNRF VGDNCCFIDT DATA SEQUENCE KDDIILNVEI FVDKLIDFL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.329 176.300 0.048 0.000 1.140 1 M CA 0.000 55.326 55.300 0.044 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 S N 1.904 117.634 115.700 0.050 0.000 2.580 2 S HA 0.370 4.839 4.470 -0.002 0.000 0.274 2 S C -0.097 174.549 174.600 0.077 0.000 1.329 2 S CA -0.399 57.832 58.200 0.053 0.000 1.036 2 S CB 1.510 64.739 63.200 0.049 0.000 0.919 2 S HN 0.457 nan 8.310 nan 0.000 0.515 3 E N 0.711 120.960 120.200 0.083 0.000 2.384 3 E HA 0.161 4.510 4.350 -0.002 0.000 0.266 3 E C -0.293 176.402 176.600 0.159 0.000 1.012 3 E CA 0.004 56.484 56.400 0.134 0.000 0.901 3 E CB 0.462 30.224 29.700 0.102 0.000 0.967 3 E HN 0.765 nan 8.360 nan 0.000 0.435 4 E N 2.898 123.224 120.200 0.209 0.000 2.390 4 E HA 0.401 4.750 4.350 -0.002 0.000 0.277 4 E C -2.144 174.554 176.600 0.163 0.000 0.939 4 E CA -0.904 55.595 56.400 0.165 0.000 0.769 4 E CB 1.951 31.715 29.700 0.107 0.000 1.251 4 E HN 0.556 nan 8.360 nan 0.000 0.450 5 C N 5.453 124.828 119.300 0.124 0.000 2.607 5 C HA 0.692 5.151 4.460 -0.002 0.000 0.350 5 C C -1.252 173.795 174.990 0.094 0.000 1.101 5 C CA -0.440 58.620 59.018 0.069 0.000 1.282 5 C CB -0.463 27.337 27.740 0.101 0.000 1.825 5 C HN 0.662 nan 8.230 nan 0.000 0.460 6 I N 2.103 122.715 120.570 0.070 0.000 2.646 6 I HA 0.656 4.825 4.170 -0.002 0.000 0.299 6 I C -0.560 175.568 176.117 0.019 0.000 1.036 6 I CA -0.405 60.928 61.300 0.055 0.000 1.074 6 I CB 1.884 39.896 38.000 0.020 0.000 1.258 6 I HN 0.721 nan 8.210 nan 0.000 0.430 7 E N 4.709 124.889 120.200 -0.033 0.000 2.081 7 E HA 0.298 4.647 4.350 -0.002 0.000 0.276 7 E C -0.919 175.536 176.600 -0.242 0.000 0.950 7 E CA -0.643 55.600 56.400 -0.262 0.000 0.776 7 E CB 0.780 30.378 29.700 -0.171 0.000 1.094 7 E HN 0.609 nan 8.360 nan 0.000 0.402 8 N N 4.575 123.095 118.700 -0.300 0.000 2.445 8 N HA 0.293 5.032 4.740 -0.002 0.000 0.264 8 N C -2.219 173.167 175.510 -0.207 0.000 1.227 8 N CA -1.170 51.763 53.050 -0.194 0.000 0.963 8 N CB 0.764 39.163 38.487 -0.148 0.000 1.188 8 N HN 0.442 nan 8.380 nan 0.000 0.491 9 P HA 0.113 nan 4.420 nan 0.000 0.277 9 P C 0.361 177.594 177.300 -0.111 0.000 1.276 9 P CA -0.080 62.956 63.100 -0.106 0.000 0.788 9 P CB 0.898 32.561 31.700 -0.062 0.000 1.114 10 E N -0.468 119.681 120.200 -0.085 0.000 2.204 10 E HA -0.111 4.238 4.350 -0.002 0.000 0.195 10 E C 0.229 176.811 176.600 -0.030 0.000 0.990 10 E CA 1.379 57.738 56.400 -0.068 0.000 0.821 10 E CB 0.041 29.715 29.700 -0.044 0.000 0.750 10 E HN 0.223 nan 8.360 nan 0.000 0.477 11 R N -0.023 120.466 120.500 -0.017 0.000 2.533 11 R HA 0.425 4.764 4.340 -0.002 0.000 0.288 11 R C -0.357 175.946 176.300 0.005 0.000 1.039 11 R CA -0.550 55.556 56.100 0.010 0.000 0.909 11 R CB 1.161 31.474 30.300 0.022 0.000 1.195 11 R HN 0.135 nan 8.270 nan 0.000 0.438 12 I N -2.274 118.306 120.570 0.017 0.000 3.343 12 I HA 0.617 4.786 4.170 -0.002 0.000 0.315 12 I C -1.002 175.123 176.117 0.014 0.000 1.153 12 I CA -1.198 60.107 61.300 0.008 0.000 0.952 12 I CB 2.719 40.719 38.000 0.001 0.000 1.287 12 I HN 0.177 nan 8.210 nan 0.000 0.472 13 K N 2.925 123.327 120.400 0.003 0.000 2.345 13 K HA 0.594 4.913 4.320 -0.002 0.000 0.255 13 K C -0.753 175.840 176.600 -0.012 0.000 0.934 13 K CA -0.693 55.590 56.287 -0.007 0.000 0.801 13 K CB 2.581 35.074 32.500 -0.013 0.000 1.137 13 K HN 0.660 nan 8.250 nan 0.000 0.424 14 I N -1.268 119.291 120.570 -0.019 0.000 2.934 14 I HA 0.674 4.843 4.170 -0.002 0.000 0.315 14 I C 0.245 176.332 176.117 -0.050 0.000 0.997 14 I CA -0.412 60.874 61.300 -0.023 0.000 1.184 14 I CB 1.472 39.467 38.000 -0.008 0.000 1.400 14 I HN 0.586 nan 8.210 nan 0.000 0.549 15 G N 0.738 109.498 108.800 -0.067 0.000 3.217 15 G HA2 0.517 4.476 3.960 -0.002 0.000 0.213 15 G HA3 0.517 4.476 3.960 -0.002 0.000 0.213 15 G C -0.054 174.767 174.900 -0.131 0.000 1.294 15 G CA 0.055 45.105 45.100 -0.083 0.000 0.987 15 G HN 0.756 nan 8.290 nan 0.000 0.584 16 T N -1.942 112.538 114.554 -0.123 0.000 3.200 16 T HA 0.225 4.574 4.350 -0.002 0.000 0.284 16 T C 0.836 175.463 174.700 -0.123 0.000 1.009 16 T CA 0.312 62.321 62.100 -0.153 0.000 0.907 16 T CB 0.399 69.197 68.868 -0.118 0.000 1.120 16 T HN 0.350 nan 8.240 nan 0.000 0.534 17 D N 2.327 122.667 120.400 -0.101 0.000 2.968 17 D HA -0.220 4.419 4.640 -0.002 0.000 0.215 17 D C 1.462 177.726 176.300 -0.061 0.000 1.086 17 D CA 2.070 56.028 54.000 -0.069 0.000 0.891 17 D CB -0.003 40.762 40.800 -0.058 0.000 1.019 17 D HN 0.457 nan 8.370 nan 0.000 0.494 18 L N -0.981 120.200 121.223 -0.070 0.000 2.567 18 L HA 0.215 4.554 4.340 -0.002 0.000 0.228 18 L C 0.972 177.804 176.870 -0.063 0.000 1.046 18 L CA -0.305 54.505 54.840 -0.049 0.000 1.013 18 L CB -0.077 41.968 42.059 -0.024 0.000 1.944 18 L HN 0.031 nan 8.230 nan 0.000 0.510 19 I N 0.214 120.731 120.570 -0.089 0.000 3.331 19 I HA -0.142 4.028 4.170 -0.002 0.000 0.305 19 I C -0.463 175.586 176.117 -0.113 0.000 1.229 19 I CA 0.851 62.086 61.300 -0.109 0.000 1.406 19 I CB 0.039 37.857 38.000 -0.304 0.000 1.310 19 I HN 0.255 nan 8.210 nan 0.000 0.579 20 N N 4.636 123.320 118.700 -0.027 0.000 2.399 20 N HA 0.506 5.245 4.740 -0.002 0.000 0.280 20 N C -0.922 174.645 175.510 0.094 0.000 1.008 20 N CA -0.433 52.624 53.050 0.012 0.000 0.894 20 N CB 2.073 40.590 38.487 0.049 0.000 1.273 20 N HN 0.512 nan 8.380 nan 0.000 0.486 21 I N 1.884 122.479 120.570 0.041 0.000 2.312 21 I HA 0.208 4.377 4.170 -0.002 0.000 0.291 21 I C 1.794 177.983 176.117 0.121 0.000 1.031 21 I CA -0.180 61.206 61.300 0.144 0.000 1.293 21 I CB 1.327 39.356 38.000 0.049 0.000 1.403 21 I HN 0.386 nan 8.210 nan 0.000 0.484 22 R N 4.835 125.426 120.500 0.153 0.000 2.265 22 R HA 0.201 4.541 4.340 -0.002 0.000 0.194 22 R C -0.245 176.102 176.300 0.078 0.000 0.931 22 R CA 0.503 56.660 56.100 0.096 0.000 1.032 22 R CB 0.429 30.784 30.300 0.091 0.000 0.980 22 R HN 0.643 nan 8.270 nan 0.000 0.497 23 N N 0.459 119.214 118.700 0.093 0.000 2.431 23 N HA 0.189 4.928 4.740 -0.002 0.000 0.275 23 N C -1.865 173.690 175.510 0.074 0.000 1.091 23 N CA -0.573 52.519 53.050 0.070 0.000 0.922 23 N CB 2.295 40.820 38.487 0.063 0.000 1.666 23 N HN -0.040 nan 8.380 nan 0.000 0.484 24 K N 1.594 122.020 120.400 0.044 0.000 2.259 24 K HA 0.706 5.025 4.320 -0.002 0.000 0.252 24 K C -0.642 175.962 176.600 0.007 0.000 0.936 24 K CA -0.593 55.711 56.287 0.028 0.000 0.810 24 K CB 2.153 34.656 32.500 0.005 0.000 1.143 24 K HN 0.630 nan 8.250 nan 0.000 0.427 25 M N 0.262 119.861 119.600 -0.001 0.000 2.465 25 M HA 0.424 4.903 4.480 -0.002 0.000 0.284 25 M C -1.452 174.824 176.300 -0.040 0.000 1.212 25 M CA -0.849 54.436 55.300 -0.026 0.000 0.910 25 M CB 1.854 34.441 32.600 -0.022 0.000 1.725 25 M HN 0.210 nan 8.290 nan 0.000 0.477 26 N N 2.243 120.905 118.700 -0.064 0.000 2.400 26 N HA 0.464 5.203 4.740 -0.002 0.000 0.288 26 N C 0.190 175.662 175.510 -0.062 0.000 1.024 26 N CA -0.424 52.592 53.050 -0.057 0.000 0.894 26 N CB 1.875 40.312 38.487 -0.084 0.000 1.173 26 N HN 1.032 nan 8.380 nan 0.000 0.487 27 L N 3.077 124.312 121.223 0.020 0.000 2.081 27 L HA -0.190 4.149 4.340 -0.002 0.000 0.212 27 L C 2.086 178.942 176.870 -0.024 0.000 1.080 27 L CA 1.397 56.262 54.840 0.041 0.000 0.754 27 L CB -0.163 42.076 42.059 0.299 0.000 0.893 27 L HN 0.557 nan 8.230 nan 0.000 0.433 28 K N 0.036 120.351 120.400 -0.142 0.000 2.147 28 K HA -0.176 4.143 4.320 -0.002 0.000 0.205 28 K C 1.827 178.367 176.600 -0.100 0.000 1.049 28 K CA 1.238 57.390 56.287 -0.226 0.000 0.936 28 K CB -0.086 32.173 32.500 -0.402 0.000 0.722 28 K HN 0.432 nan 8.250 nan 0.000 0.446 29 E N 0.768 120.900 120.200 -0.113 0.000 2.338 29 E HA -0.140 4.209 4.350 -0.002 0.000 0.197 29 E C 1.732 178.294 176.600 -0.064 0.000 1.007 29 E CA 0.556 56.901 56.400 -0.091 0.000 0.849 29 E CB -0.080 29.555 29.700 -0.108 0.000 0.774 29 E HN 0.305 nan 8.360 nan 0.000 0.506 30 L N 0.259 121.428 121.223 -0.090 0.000 2.217 30 L HA -0.099 4.240 4.340 -0.002 0.000 0.211 30 L C 2.125 179.008 176.870 0.022 0.000 1.107 30 L CA 0.897 55.682 54.840 -0.092 0.000 0.783 30 L CB -0.088 41.847 42.059 -0.207 0.000 0.919 30 L HN 0.169 nan 8.230 nan 0.000 0.442 31 I N -2.538 118.068 120.570 0.061 0.000 3.445 31 I HA -0.054 4.115 4.170 -0.002 0.000 0.288 31 I C 1.030 177.241 176.117 0.157 0.000 1.198 31 I CA 0.072 61.459 61.300 0.145 0.000 1.417 31 I CB 0.290 38.374 38.000 0.140 0.000 1.205 31 I HN 0.115 nan 8.210 nan 0.000 0.448 32 H N 3.455 122.505 119.070 -0.032 0.000 2.690 32 H HA 0.292 4.848 4.556 -0.002 0.000 0.280 32 H C -2.436 172.808 175.328 -0.140 0.000 1.138 32 H CA -2.310 53.682 56.048 -0.094 0.000 1.241 32 H CB 0.774 30.494 29.762 -0.070 0.000 1.394 32 H HN -0.099 nan 8.280 nan 0.000 0.489 33 P HA -0.103 nan 4.420 nan 0.000 0.266 33 P C -0.480 176.822 177.300 0.002 0.000 1.193 33 P CA 0.092 63.157 63.100 -0.057 0.000 0.770 33 P CB 0.615 32.191 31.700 -0.207 0.000 0.836 34 N N 2.256 120.919 118.700 -0.060 0.000 2.503 34 N HA -0.008 4.731 4.740 -0.002 0.000 0.267 34 N C 1.463 176.939 175.510 -0.058 0.000 1.214 34 N CA -0.240 52.765 53.050 -0.075 0.000 0.959 34 N CB 0.452 38.889 38.487 -0.083 0.000 1.142 34 N HN 0.490 nan 8.380 nan 0.000 0.455 35 E N 0.349 120.520 120.200 -0.049 0.000 2.171 35 E HA -0.254 4.095 4.350 -0.002 0.000 0.197 35 E C 0.326 176.897 176.600 -0.048 0.000 0.997 35 E CA 1.261 57.639 56.400 -0.036 0.000 0.810 35 E CB -0.035 29.648 29.700 -0.029 0.000 0.738 35 E HN 0.517 nan 8.360 nan 0.000 0.467 36 D N 1.699 122.064 120.400 -0.058 0.000 2.349 36 D HA -0.039 4.600 4.640 -0.002 0.000 0.215 36 D C 0.385 176.633 176.300 -0.086 0.000 1.016 36 D CA 0.134 54.096 54.000 -0.063 0.000 0.870 36 D CB 0.327 41.094 40.800 -0.056 0.000 0.917 36 D HN 0.481 nan 8.370 nan 0.000 0.524 37 E N -0.310 119.829 120.200 -0.101 0.000 2.232 37 E HA 0.263 4.612 4.350 -0.002 0.000 0.264 37 E C -0.232 176.250 176.600 -0.197 0.000 0.973 37 E CA -0.898 55.416 56.400 -0.143 0.000 0.849 37 E CB 1.001 30.626 29.700 -0.125 0.000 1.198 37 E HN -0.189 nan 8.360 nan 0.000 0.407 38 N N 0.350 118.857 118.700 -0.323 0.000 2.424 38 N HA 0.218 4.957 4.740 -0.002 0.000 0.257 38 N C -0.756 174.528 175.510 -0.377 0.000 1.250 38 N CA 0.003 52.735 53.050 -0.530 0.000 0.946 38 N CB 1.419 39.180 38.487 -1.210 0.000 1.175 38 N HN 0.637 nan 8.380 nan 0.000 0.477 39 S N -1.167 114.370 115.700 -0.272 0.000 2.556 39 S HA 0.722 5.191 4.470 -0.002 0.000 0.271 39 S C -0.954 173.745 174.600 0.166 0.000 1.135 39 S CA -0.734 57.442 58.200 -0.040 0.000 0.858 39 S CB 1.907 65.047 63.200 -0.100 0.000 1.114 39 S HN 0.383 nan 8.310 nan 0.000 0.468 40 T N 1.929 116.631 114.554 0.248 0.000 2.982 40 T HA 0.527 4.877 4.350 -0.002 0.000 0.321 40 T C -1.754 172.961 174.700 0.025 0.000 1.229 40 T CA -0.547 61.664 62.100 0.184 0.000 1.044 40 T CB 1.468 70.477 68.868 0.235 0.000 1.184 40 T HN 0.781 nan 8.240 nan 0.000 0.477 41 L N 3.890 125.012 121.223 -0.168 0.000 2.276 41 L HA 0.742 5.081 4.340 -0.002 0.000 0.286 41 L C -1.275 175.467 176.870 -0.215 0.000 1.024 41 L CA -0.809 53.823 54.840 -0.346 0.000 0.826 41 L CB 0.764 42.528 42.059 -0.492 0.000 1.211 41 L HN 0.579 nan 8.230 nan 0.000 0.422 42 L N 6.750 127.864 121.223 -0.181 0.000 2.272 42 L HA 0.586 4.926 4.340 -0.002 0.000 0.289 42 L C -0.834 175.958 176.870 -0.129 0.000 1.032 42 L CA 0.013 54.751 54.840 -0.170 0.000 0.810 42 L CB 0.960 42.868 42.059 -0.252 0.000 1.205 42 L HN 0.546 nan 8.230 nan 0.000 0.422 43 I N 6.496 127.020 120.570 -0.076 0.000 2.330 43 I HA 0.309 4.478 4.170 -0.002 0.000 0.289 43 I C -0.288 175.805 176.117 -0.039 0.000 1.001 43 I CA -0.448 60.843 61.300 -0.014 0.000 1.193 43 I CB 1.099 39.144 38.000 0.075 0.000 1.345 43 I HN 0.523 nan 8.210 nan 0.000 0.461 44 L N 4.800 126.002 121.223 -0.034 0.000 2.431 44 L HA 0.339 4.678 4.340 -0.002 0.000 0.260 44 L C 0.696 177.578 176.870 0.020 0.000 1.098 44 L CA -0.755 54.070 54.840 -0.025 0.000 0.800 44 L CB 0.605 42.664 42.059 0.001 0.000 1.210 44 L HN 0.505 nan 8.230 nan 0.000 0.465 45 N N 2.093 120.811 118.700 0.031 0.000 2.605 45 N HA 0.058 4.797 4.740 -0.002 0.000 0.282 45 N C -0.929 174.607 175.510 0.043 0.000 1.206 45 N CA 0.344 53.419 53.050 0.042 0.000 1.074 45 N CB -0.077 38.435 38.487 0.043 0.000 1.434 45 N HN 0.525 nan 8.380 nan 0.000 0.506 46 Q N 1.270 121.093 119.800 0.039 0.000 2.426 46 Q HA 0.173 4.512 4.340 -0.002 0.000 0.278 46 Q C -1.260 174.753 176.000 0.023 0.000 1.007 46 Q CA -0.959 54.865 55.803 0.034 0.000 0.850 46 Q CB 1.242 30.002 28.738 0.036 0.000 1.427 46 Q HN 0.330 nan 8.270 nan 0.000 0.391 47 K N 3.241 123.655 120.400 0.024 0.000 2.484 47 K HA 0.081 4.400 4.320 -0.002 0.000 0.280 47 K C -0.598 175.990 176.600 -0.020 0.000 1.013 47 K CA 0.160 56.457 56.287 0.017 0.000 1.029 47 K CB 0.257 32.774 32.500 0.028 0.000 0.902 47 K HN 0.501 nan 8.250 nan 0.000 0.481 48 I N 4.513 125.038 120.570 -0.074 0.000 2.441 48 I HA 0.002 4.171 4.170 -0.002 0.000 0.287 48 I C 0.550 176.583 176.117 -0.140 0.000 1.049 48 I CA 0.051 61.212 61.300 -0.232 0.000 1.381 48 I CB 0.981 38.590 38.000 -0.653 0.000 1.409 48 I HN 0.784 nan 8.210 nan 0.000 0.523 49 D N 4.452 124.790 120.400 -0.103 0.000 2.514 49 D HA 0.115 4.754 4.640 -0.002 0.000 0.225 49 D C 0.580 176.893 176.300 0.022 0.000 1.159 49 D CA -0.318 53.685 54.000 0.004 0.000 0.823 49 D CB 0.230 41.041 40.800 0.018 0.000 1.097 49 D HN 0.364 nan 8.370 nan 0.000 0.519 50 I N 1.300 121.849 120.570 -0.036 0.000 2.815 50 I HA 0.106 4.275 4.170 -0.002 0.000 0.291 50 I C -2.050 174.117 176.117 0.084 0.000 1.209 50 I CA -1.526 59.791 61.300 0.028 0.000 1.431 50 I CB 0.773 38.799 38.000 0.043 0.000 1.351 50 I HN -0.170 nan 8.210 nan 0.000 0.585 51 P HA 0.094 nan 4.420 nan 0.000 0.266 51 P C -0.064 177.240 177.300 0.007 0.000 1.195 51 P CA 0.041 63.169 63.100 0.047 0.000 0.768 51 P CB 0.535 32.262 31.700 0.045 0.000 0.838 52 R N 3.952 124.381 120.500 -0.118 0.000 2.080 52 R HA -0.140 4.199 4.340 -0.002 0.000 0.236 52 R C -0.713 175.125 176.300 -0.770 0.000 1.137 52 R CA 2.133 57.953 56.100 -0.467 0.000 0.943 52 R CB -1.843 28.163 30.300 -0.491 0.000 0.846 52 R HN 0.515 nan 8.270 nan 0.000 0.431 53 P HA -0.189 nan 4.420 nan 0.000 0.216 53 P C 1.223 178.514 177.300 -0.015 0.000 1.153 53 P CA 1.029 64.071 63.100 -0.097 0.000 0.858 53 P CB 0.022 31.746 31.700 0.040 0.000 0.789 54 L N -1.720 119.508 121.223 0.008 0.000 2.056 54 L HA -0.079 4.260 4.340 -0.002 0.000 0.207 54 L C 2.216 179.147 176.870 0.101 0.000 1.078 54 L CA 1.614 56.505 54.840 0.085 0.000 0.749 54 L CB -1.448 40.675 42.059 0.105 0.000 0.901 54 L HN -0.141 nan 8.230 nan 0.000 0.433 55 F N -0.453 119.443 119.950 -0.090 0.000 2.095 55 F HA -0.318 4.208 4.527 -0.002 0.000 0.298 55 F C 2.202 178.064 175.800 0.104 0.000 1.104 55 F CA 1.957 59.938 58.000 -0.032 0.000 1.232 55 F CB -0.674 38.273 39.000 -0.089 0.000 0.987 55 F HN 0.188 nan 8.300 nan 0.000 0.475 56 Y N -0.353 120.012 120.300 0.108 0.000 2.165 56 Y HA -0.330 4.219 4.550 -0.001 0.000 0.286 56 Y C 2.501 178.479 175.900 0.130 0.000 1.155 56 Y CA 1.027 59.161 58.100 0.057 0.000 1.164 56 Y CB -0.521 38.022 38.460 0.138 0.000 0.978 56 Y HN 0.035 nan 8.280 nan 0.000 0.513 57 K N 1.171 121.725 120.400 0.256 0.000 2.025 57 K HA -0.112 4.207 4.320 -0.002 0.000 0.207 57 K C 1.650 178.334 176.600 0.140 0.000 1.049 57 K CA 1.403 57.796 56.287 0.178 0.000 0.933 57 K CB -0.635 31.947 32.500 0.138 0.000 0.714 57 K HN 0.295 nan 8.250 nan 0.000 0.438 58 I N -0.092 120.544 120.570 0.111 0.000 2.361 58 I HA -0.257 3.912 4.170 -0.002 0.000 0.251 58 I C 2.183 178.395 176.117 0.157 0.000 1.133 58 I CA 0.901 62.274 61.300 0.122 0.000 1.413 58 I CB -0.287 37.727 38.000 0.023 0.000 1.073 58 I HN 0.402 nan 8.210 nan 0.000 0.424 59 W N 2.503 123.715 121.300 -0.147 0.000 2.379 59 W HA -0.216 4.443 4.660 -0.002 0.000 0.307 59 W C 2.427 178.989 176.519 0.072 0.000 1.200 59 W CA 1.523 58.805 57.345 -0.105 0.000 1.297 59 W CB -0.188 29.166 29.460 -0.177 0.000 1.140 59 W HN 0.077 nan 8.180 nan 0.000 0.507 60 K N 0.498 121.130 120.400 0.388 0.000 2.211 60 K HA -0.149 4.170 4.320 -0.002 0.000 0.203 60 K C 2.111 178.760 176.600 0.080 0.000 1.050 60 K CA 1.127 57.564 56.287 0.249 0.000 0.945 60 K CB -0.427 32.198 32.500 0.207 0.000 0.732 60 K HN 0.186 nan 8.250 nan 0.000 0.451 61 L N 0.370 121.617 121.223 0.041 0.000 2.478 61 L HA -0.017 4.322 4.340 -0.002 0.000 0.223 61 L C 0.079 176.781 176.870 -0.280 0.000 1.140 61 L CA 0.240 54.989 54.840 -0.152 0.000 0.842 61 L CB -0.159 41.752 42.059 -0.247 0.000 0.953 61 L HN 0.181 nan 8.230 nan 0.000 0.452 62 H N -2.135 116.871 119.070 -0.106 0.000 2.569 62 H HA 0.140 4.695 4.556 -0.002 0.000 0.357 62 H C 0.280 175.530 175.328 -0.131 0.000 1.153 62 H CA -0.694 55.282 56.048 -0.119 0.000 1.193 62 H CB 1.837 31.501 29.762 -0.163 0.000 1.602 62 H HN -0.196 nan 8.280 nan 0.000 0.523 63 D N 1.257 121.682 120.400 0.042 0.000 2.113 63 D HA -0.080 4.559 4.640 -0.002 0.000 0.206 63 D C 0.189 176.497 176.300 0.014 0.000 0.979 63 D CA 0.525 54.562 54.000 0.062 0.000 0.862 63 D CB 0.162 41.067 40.800 0.175 0.000 1.013 63 D HN 0.258 nan 8.370 nan 0.000 0.455 64 L N 0.272 121.552 121.223 0.094 0.000 2.350 64 L HA 0.418 4.757 4.340 -0.002 0.000 0.275 64 L C -0.972 175.800 176.870 -0.163 0.000 1.099 64 L CA -0.151 54.658 54.840 -0.051 0.000 0.808 64 L CB 1.146 43.169 42.059 -0.060 0.000 1.149 64 L HN -0.138 nan 8.230 nan 0.000 0.442 65 K N 3.486 123.738 120.400 -0.248 0.000 2.463 65 K HA 0.675 4.994 4.320 -0.002 0.000 0.255 65 K C -1.495 175.028 176.600 -0.127 0.000 0.942 65 K CA -0.353 55.739 56.287 -0.325 0.000 0.814 65 K CB 2.130 34.215 32.500 -0.692 0.000 1.122 65 K HN 0.335 nan 8.250 nan 0.000 0.425 66 V N 2.479 122.342 119.914 -0.083 0.000 2.604 66 V HA 0.421 4.540 4.120 -0.002 0.000 0.305 66 V C -0.702 175.379 176.094 -0.022 0.000 1.043 66 V CA -0.883 61.409 62.300 -0.014 0.000 0.888 66 V CB 1.937 33.741 31.823 -0.032 0.000 0.995 66 V HN 0.835 nan 8.190 nan 0.000 0.429 67 C N 3.919 123.225 119.300 0.010 0.000 2.322 67 C HA 0.753 5.212 4.460 -0.002 0.000 0.324 67 C C 0.807 175.802 174.990 0.008 0.000 1.284 67 C CA -0.765 58.263 59.018 0.015 0.000 1.606 67 C CB 0.722 28.478 27.740 0.027 0.000 2.251 67 C HN 0.978 nan 8.230 nan 0.000 0.502 68 A N 3.781 126.594 122.820 -0.013 0.000 2.415 68 A HA 0.466 4.785 4.320 -0.002 0.000 0.309 68 A C 0.764 178.364 177.584 0.025 0.000 1.356 68 A CA 0.302 52.330 52.037 -0.014 0.000 0.998 68 A CB -0.186 18.780 19.000 -0.058 0.000 1.145 68 A HN 1.093 nan 8.150 nan 0.000 0.545 69 D N 2.923 123.350 120.400 0.045 0.000 4.187 69 D HA -0.310 4.330 4.640 -0.002 0.000 0.202 69 D C 1.675 178.021 176.300 0.077 0.000 0.687 69 D CA 3.247 57.284 54.000 0.062 0.000 1.000 69 D CB -1.255 39.572 40.800 0.044 0.000 0.446 69 D HN 0.759 nan 8.370 nan 0.000 0.398 70 G N 0.128 108.967 108.800 0.065 0.000 2.501 70 G HA2 0.001 3.960 3.960 -0.002 0.000 0.220 70 G HA3 0.001 3.960 3.960 -0.002 0.000 0.220 70 G C 1.630 176.587 174.900 0.094 0.000 1.114 70 G CA 2.253 47.399 45.100 0.077 0.000 0.757 70 G HN 0.831 nan 8.290 nan 0.000 0.559 71 A N 0.950 123.818 122.820 0.081 0.000 2.076 71 A HA 0.212 4.531 4.320 -0.002 0.000 0.220 71 A C 2.748 180.415 177.584 0.138 0.000 1.160 71 A CA 2.056 54.145 52.037 0.087 0.000 0.653 71 A CB -0.524 18.509 19.000 0.055 0.000 0.801 71 A HN 0.744 nan 8.150 nan 0.000 0.455 72 A N 0.433 123.348 122.820 0.157 0.000 1.933 72 A HA -0.184 4.135 4.320 -0.002 0.000 0.218 72 A C 1.934 179.740 177.584 0.370 0.000 1.175 72 A CA 1.613 53.799 52.037 0.248 0.000 0.628 72 A CB -0.523 18.629 19.000 0.254 0.000 0.814 72 A HN 0.580 nan 8.150 nan 0.000 0.444 73 N N -0.137 118.715 118.700 0.253 0.000 2.142 73 N HA -0.125 4.615 4.740 -0.002 0.000 0.186 73 N C 1.778 177.441 175.510 0.256 0.000 1.023 73 N CA 1.128 54.319 53.050 0.235 0.000 0.852 73 N CB -0.441 38.133 38.487 0.145 0.000 0.998 73 N HN 0.343 nan 8.380 nan 0.000 0.424 74 R N 1.000 121.613 120.500 0.190 0.000 2.083 74 R HA -0.091 4.248 4.340 -0.002 0.000 0.237 74 R C 2.198 178.610 176.300 0.186 0.000 1.137 74 R CA 0.631 56.820 56.100 0.149 0.000 0.951 74 R CB -1.259 29.094 30.300 0.089 0.000 0.851 74 R HN 0.244 nan 8.270 nan 0.000 0.434 75 L N 0.056 121.422 121.223 0.238 0.000 2.027 75 L HA -0.157 4.182 4.340 -0.002 0.000 0.206 75 L C 2.313 179.388 176.870 0.341 0.000 1.074 75 L CA 1.569 56.581 54.840 0.288 0.000 0.745 75 L CB -0.867 41.404 42.059 0.353 0.000 0.898 75 L HN 0.105 nan 8.230 nan 0.000 0.433 76 Y N 0.655 121.122 120.300 0.278 0.000 2.081 76 Y HA -0.312 4.237 4.550 -0.002 0.000 0.280 76 Y C 2.277 178.198 175.900 0.035 0.000 1.163 76 Y CA 2.353 60.539 58.100 0.144 0.000 1.135 76 Y CB -0.351 38.159 38.460 0.082 0.000 0.970 76 Y HN 0.353 nan 8.280 nan 0.000 0.498 77 D N -1.293 119.191 120.400 0.140 0.000 2.149 77 D HA -0.207 4.432 4.640 -0.002 0.000 0.201 77 D C 1.960 178.249 176.300 -0.019 0.000 0.972 77 D CA 1.332 55.341 54.000 0.015 0.000 0.835 77 D CB -0.897 39.965 40.800 0.103 0.000 0.966 77 D HN 0.462 nan 8.370 nan 0.000 0.476 78 Y N 1.423 121.671 120.300 -0.087 0.000 2.181 78 Y HA -0.151 4.398 4.550 -0.001 0.000 0.284 78 Y C 1.431 177.216 175.900 -0.193 0.000 1.179 78 Y CA 1.273 59.280 58.100 -0.156 0.000 1.179 78 Y CB -0.239 38.088 38.460 -0.221 0.000 0.973 78 Y HN -0.077 nan 8.280 nan 0.000 0.519 79 L N 0.464 121.540 121.223 -0.246 0.000 3.034 79 L HA 0.101 4.441 4.340 -0.002 0.000 0.245 79 L C 1.211 177.901 176.870 -0.299 0.000 1.295 79 L CA -0.166 54.486 54.840 -0.314 0.000 1.068 79 L CB -0.225 41.734 42.059 -0.166 0.000 1.426 79 L HN 0.069 nan 8.230 nan 0.000 0.531 80 D N 1.252 121.477 120.400 -0.292 0.000 2.170 80 D HA -0.221 4.418 4.640 -0.002 0.000 0.193 80 D C 1.267 177.425 176.300 -0.235 0.000 1.004 80 D CA 1.694 55.526 54.000 -0.281 0.000 0.860 80 D CB 0.321 41.008 40.800 -0.189 0.000 0.931 80 D HN 0.435 nan 8.370 nan 0.000 0.448 81 D N 0.408 120.692 120.400 -0.194 0.000 2.096 81 D HA -0.089 4.550 4.640 -0.002 0.000 0.207 81 D C 0.570 176.797 176.300 -0.121 0.000 0.976 81 D CA 0.686 54.600 54.000 -0.143 0.000 0.875 81 D CB -0.663 40.064 40.800 -0.122 0.000 1.009 81 D HN 0.107 nan 8.370 nan 0.000 0.449 82 D N 0.642 120.980 120.400 -0.103 0.000 2.325 82 D HA 0.016 4.655 4.640 -0.002 0.000 0.251 82 D C 0.952 177.212 176.300 -0.067 0.000 1.196 82 D CA -0.051 53.907 54.000 -0.071 0.000 0.866 82 D CB 1.035 41.807 40.800 -0.046 0.000 1.101 82 D HN -0.169 nan 8.370 nan 0.000 0.476 83 E N 1.803 121.967 120.200 -0.059 0.000 2.150 83 E HA -0.116 4.233 4.350 -0.002 0.000 0.193 83 E C 1.504 178.109 176.600 0.007 0.000 0.985 83 E CA 0.884 57.263 56.400 -0.035 0.000 0.814 83 E CB 0.068 29.757 29.700 -0.018 0.000 0.752 83 E HN 0.564 nan 8.360 nan 0.000 0.466 84 T N 1.542 116.091 114.554 -0.008 0.000 2.684 84 T HA -0.125 4.225 4.350 -0.002 0.000 0.267 84 T C 2.072 176.764 174.700 -0.012 0.000 1.036 84 T CA 1.005 63.098 62.100 -0.012 0.000 1.148 84 T CB -0.178 68.674 68.868 -0.027 0.000 0.863 84 T HN 0.134 nan 8.240 nan 0.000 0.436 85 L N 0.367 121.595 121.223 0.007 0.000 2.072 85 L HA 0.001 4.340 4.340 -0.002 0.000 0.205 85 L C 2.879 179.856 176.870 0.177 0.000 1.079 85 L CA 1.147 56.038 54.840 0.085 0.000 0.752 85 L CB -0.523 41.595 42.059 0.100 0.000 0.906 85 L HN 0.174 nan 8.230 nan 0.000 0.436 86 R N 0.623 121.188 120.500 0.108 0.000 2.091 86 R HA -0.203 4.136 4.340 -0.002 0.000 0.238 86 R C 2.220 178.660 176.300 0.234 0.000 1.136 86 R CA 1.582 57.772 56.100 0.150 0.000 0.959 86 R CB -0.094 30.215 30.300 0.014 0.000 0.856 86 R HN 0.219 nan 8.270 nan 0.000 0.437 87 I N 1.466 122.139 120.570 0.172 0.000 2.493 87 I HA -0.207 3.962 4.170 -0.002 0.000 0.254 87 I C 2.317 178.450 176.117 0.028 0.000 1.160 87 I CA 1.263 62.650 61.300 0.145 0.000 1.445 87 I CB -0.830 37.223 38.000 0.089 0.000 1.086 87 I HN 0.311 nan 8.210 nan 0.000 0.433 88 K N 0.517 120.861 120.400 -0.094 0.000 2.217 88 K HA -0.151 4.168 4.320 -0.002 0.000 0.202 88 K C 0.291 176.525 176.600 -0.610 0.000 1.051 88 K CA 1.050 57.118 56.287 -0.365 0.000 0.952 88 K CB 0.058 32.227 32.500 -0.552 0.000 0.736 88 K HN 0.215 nan 8.250 nan 0.000 0.453 89 Y N 1.439 121.639 120.300 -0.168 0.000 2.696 89 Y HA 0.283 4.832 4.550 -0.002 0.000 0.378 89 Y C -0.669 175.227 175.900 -0.006 0.000 1.012 89 Y CA -0.753 57.050 58.100 -0.496 0.000 1.396 89 Y CB 0.373 38.320 38.460 -0.856 0.000 1.415 89 Y HN -0.128 nan 8.280 nan 0.000 0.569 90 L N 4.561 125.983 121.223 0.333 0.000 2.349 90 L HA 0.355 4.694 4.340 -0.002 0.000 0.275 90 L C -1.977 175.166 176.870 0.455 0.000 1.115 90 L CA -1.977 53.096 54.840 0.388 0.000 0.820 90 L CB 0.822 43.033 42.059 0.255 0.000 1.135 90 L HN 0.151 nan 8.230 nan 0.000 0.445 91 P HA 0.173 nan 4.420 nan 0.000 0.276 91 P C -0.638 176.658 177.300 -0.007 0.000 1.244 91 P CA -0.428 62.768 63.100 0.160 0.000 0.801 91 P CB 1.186 32.903 31.700 0.028 0.000 1.006 92 N N -0.111 118.534 118.700 -0.092 0.000 2.207 92 N HA -0.034 4.705 4.740 -0.002 0.000 0.182 92 N C -0.138 175.108 175.510 -0.440 0.000 1.020 92 N CA 1.306 54.183 53.050 -0.287 0.000 0.858 92 N CB -0.277 37.990 38.487 -0.366 0.000 0.991 92 N HN 0.492 nan 8.380 nan 0.000 0.427 93 Y N -0.753 119.493 120.300 -0.091 0.000 2.581 93 Y HA 0.586 5.135 4.550 -0.001 0.000 0.345 93 Y C -0.817 175.056 175.900 -0.044 0.000 1.036 93 Y CA -0.990 57.075 58.100 -0.057 0.000 1.042 93 Y CB 2.054 40.483 38.460 -0.050 0.000 1.289 93 Y HN -0.256 nan 8.280 nan 0.000 0.471 94 I N 3.694 124.375 120.570 0.185 0.000 2.512 94 I HA 0.477 4.647 4.170 -0.002 0.000 0.287 94 I C -1.342 174.862 176.117 0.146 0.000 1.069 94 I CA -0.515 60.857 61.300 0.120 0.000 1.056 94 I CB 2.075 40.141 38.000 0.109 0.000 1.229 94 I HN 0.509 nan 8.210 nan 0.000 0.429 95 I N 5.160 125.790 120.570 0.099 0.000 2.686 95 I HA 0.908 5.077 4.170 -0.002 0.000 0.295 95 I C -0.262 175.892 176.117 0.062 0.000 1.114 95 I CA 0.045 61.398 61.300 0.087 0.000 1.038 95 I CB 2.175 40.206 38.000 0.052 0.000 1.238 95 I HN 0.731 nan 8.210 nan 0.000 0.420 96 G N 4.418 113.257 108.800 0.065 0.000 2.356 96 G HA2 -0.006 3.953 3.960 -0.002 0.000 0.288 96 G HA3 -0.006 3.953 3.960 -0.002 0.000 0.288 96 G C -0.659 174.268 174.900 0.046 0.000 1.302 96 G CA 0.101 45.229 45.100 0.047 0.000 0.887 96 G HN 0.720 nan 8.290 nan 0.000 0.521 97 D N -0.489 119.929 120.400 0.031 0.000 2.312 97 D HA 0.063 4.702 4.640 -0.002 0.000 0.211 97 D C 1.923 178.229 176.300 0.010 0.000 0.964 97 D CA 1.139 55.152 54.000 0.022 0.000 0.877 97 D CB -0.089 40.718 40.800 0.012 0.000 0.924 97 D HN 1.104 nan 8.370 nan 0.000 0.515 98 L N -1.240 119.993 121.223 0.017 0.000 4.884 98 L HA -0.253 4.086 4.340 -0.002 0.000 0.430 98 L C 0.459 177.314 176.870 -0.025 0.000 1.087 98 L CA 0.844 55.686 54.840 0.003 0.000 1.033 98 L CB -1.639 40.406 42.059 -0.023 0.000 2.030 98 L HN 0.108 nan 8.230 nan 0.000 0.762 99 D N 0.439 120.829 120.400 -0.016 0.000 2.144 99 D HA -0.079 4.560 4.640 -0.002 0.000 0.200 99 D C 2.060 178.356 176.300 -0.008 0.000 0.978 99 D CA 1.822 55.810 54.000 -0.021 0.000 0.833 99 D CB 0.041 40.833 40.800 -0.014 0.000 0.961 99 D HN 0.694 nan 8.370 nan 0.000 0.470 100 S N 0.115 115.820 115.700 0.008 0.000 2.561 100 S HA -0.048 4.421 4.470 -0.002 0.000 0.225 100 S C 0.913 175.533 174.600 0.033 0.000 0.977 100 S CA -0.338 57.874 58.200 0.020 0.000 0.926 100 S CB -0.219 62.997 63.200 0.026 0.000 0.769 100 S HN 0.061 nan 8.310 nan 0.000 0.533 101 L N 3.472 124.716 121.223 0.035 0.000 2.477 101 L HA 0.336 4.675 4.340 -0.002 0.000 0.272 101 L C 0.451 177.351 176.870 0.049 0.000 1.157 101 L CA 0.050 54.928 54.840 0.064 0.000 0.889 101 L CB 0.450 42.561 42.059 0.086 0.000 1.158 101 L HN 0.269 nan 8.230 nan 0.000 0.473 102 S N 3.362 119.092 115.700 0.051 0.000 2.552 102 S HA -0.027 4.443 4.470 -0.002 0.000 0.289 102 S C 1.250 175.874 174.600 0.040 0.000 1.304 102 S CA 0.420 58.633 58.200 0.021 0.000 1.063 102 S CB 0.258 63.445 63.200 -0.021 0.000 0.848 102 S HN 0.893 nan 8.310 nan 0.000 0.499 103 E N 3.643 123.864 120.200 0.035 0.000 2.085 103 E HA -0.232 4.117 4.350 -0.002 0.000 0.194 103 E C 1.907 178.550 176.600 0.070 0.000 0.994 103 E CA 1.585 58.030 56.400 0.074 0.000 0.801 103 E CB -0.132 29.596 29.700 0.046 0.000 0.743 103 E HN 0.816 nan 8.360 nan 0.000 0.453 104 K N 0.057 120.449 120.400 -0.014 0.000 2.057 104 K HA -0.119 4.200 4.320 -0.002 0.000 0.206 104 K C 2.014 178.479 176.600 -0.225 0.000 1.050 104 K CA 1.410 57.645 56.287 -0.086 0.000 0.935 104 K CB 0.040 32.478 32.500 -0.103 0.000 0.715 104 K HN 0.040 nan 8.250 nan 0.000 0.439 105 V N 0.834 120.559 119.914 -0.315 0.000 2.358 105 V HA -0.234 3.885 4.120 -0.002 0.000 0.246 105 V C 2.154 178.216 176.094 -0.054 0.000 1.047 105 V CA 1.815 63.847 62.300 -0.446 0.000 1.035 105 V CB -0.719 30.944 31.823 -0.266 0.000 0.658 105 V HN 0.393 nan 8.190 nan 0.000 0.452 106 Y N 1.423 121.710 120.300 -0.022 0.000 2.097 106 Y HA -0.244 4.306 4.550 -0.001 0.000 0.282 106 Y C 2.518 178.453 175.900 0.059 0.000 1.152 106 Y CA 1.817 59.958 58.100 0.068 0.000 1.136 106 Y CB -0.323 38.166 38.460 0.048 0.000 0.975 106 Y HN 0.128 nan 8.280 nan 0.000 0.498 107 K N -1.086 119.266 120.400 -0.080 0.000 2.063 107 K HA -0.264 4.055 4.320 -0.002 0.000 0.208 107 K C 2.050 178.567 176.600 -0.138 0.000 1.048 107 K CA 1.867 58.060 56.287 -0.157 0.000 0.928 107 K CB -0.739 31.754 32.500 -0.012 0.000 0.713 107 K HN 0.444 nan 8.250 nan 0.000 0.442 108 Y N 0.523 120.687 120.300 -0.228 0.000 2.145 108 Y HA -0.284 4.265 4.550 -0.002 0.000 0.286 108 Y C 1.864 177.647 175.900 -0.196 0.000 1.145 108 Y CA 1.584 59.542 58.100 -0.237 0.000 1.148 108 Y CB -0.485 37.761 38.460 -0.357 0.000 0.981 108 Y HN 0.062 nan 8.280 nan 0.000 0.507 109 Y N -0.598 119.653 120.300 -0.082 0.000 2.314 109 Y HA -0.121 4.428 4.550 -0.002 0.000 0.293 109 Y C 2.809 178.591 175.900 -0.196 0.000 1.129 109 Y CA 0.950 58.971 58.100 -0.132 0.000 1.201 109 Y CB -0.179 38.313 38.460 0.054 0.000 0.999 109 Y HN 0.006 nan 8.280 nan 0.000 0.541 110 R N 0.952 121.364 120.500 -0.147 0.000 2.075 110 R HA -0.157 4.182 4.340 -0.002 0.000 0.232 110 R C 2.250 178.457 176.300 -0.156 0.000 1.126 110 R CA 1.255 57.226 56.100 -0.216 0.000 0.963 110 R CB -0.109 29.894 30.300 -0.495 0.000 0.858 110 R HN 0.179 nan 8.270 nan 0.000 0.435 111 K N 0.235 120.524 120.400 -0.185 0.000 2.103 111 K HA -0.090 4.229 4.320 -0.002 0.000 0.207 111 K C 0.866 177.376 176.600 -0.150 0.000 1.048 111 K CA 1.134 57.331 56.287 -0.151 0.000 0.930 111 K CB -0.004 32.404 32.500 -0.152 0.000 0.716 111 K HN 0.217 nan 8.250 nan 0.000 0.444 112 N N 1.438 120.016 118.700 -0.204 0.000 2.362 112 N HA -0.025 4.715 4.740 -0.002 0.000 0.211 112 N C -0.587 174.881 175.510 -0.070 0.000 1.170 112 N CA 0.325 53.278 53.050 -0.162 0.000 0.828 112 N CB 0.556 38.887 38.487 -0.261 0.000 1.034 112 N HN 0.050 nan 8.380 nan 0.000 0.475 113 K N -0.983 119.382 120.400 -0.058 0.000 3.088 113 K HA -0.135 4.184 4.320 -0.002 0.000 0.273 113 K C -0.380 176.203 176.600 -0.029 0.000 1.111 113 K CA 0.242 56.510 56.287 -0.032 0.000 0.803 113 K CB -2.481 29.998 32.500 -0.034 0.000 1.226 113 K HN 0.044 nan 8.250 nan 0.000 0.485 114 V N 1.610 121.520 119.914 -0.008 0.000 2.637 114 V HA 0.034 4.153 4.120 -0.002 0.000 0.296 114 V C 1.093 177.177 176.094 -0.017 0.000 1.046 114 V CA 0.074 62.357 62.300 -0.028 0.000 1.066 114 V CB 1.368 33.194 31.823 0.004 0.000 0.968 114 V HN 0.241 nan 8.190 nan 0.000 0.483 115 T N 7.221 121.708 114.554 -0.112 0.000 2.743 115 T HA 0.371 4.721 4.350 -0.002 0.000 0.290 115 T C 0.019 174.787 174.700 0.114 0.000 0.908 115 T CA 0.256 62.304 62.100 -0.086 0.000 1.092 115 T CB -0.513 68.161 68.868 -0.323 0.000 0.882 115 T HN 0.355 nan 8.240 nan 0.000 0.531 116 I N 4.861 125.578 120.570 0.245 0.000 2.321 116 I HA 0.430 4.599 4.170 -0.002 0.000 0.291 116 I C 0.008 176.328 176.117 0.339 0.000 0.998 116 I CA -0.637 60.832 61.300 0.282 0.000 1.227 116 I CB 1.099 39.287 38.000 0.312 0.000 1.368 116 I HN 0.429 nan 8.210 nan 0.000 0.466 117 I N 6.521 127.257 120.570 0.278 0.000 2.406 117 I HA 0.331 4.500 4.170 -0.002 0.000 0.290 117 I C -0.149 176.074 176.117 0.178 0.000 0.999 117 I CA -0.721 60.733 61.300 0.257 0.000 1.124 117 I CB 1.815 39.960 38.000 0.242 0.000 1.289 117 I HN 0.513 nan 8.210 nan 0.000 0.441 118 K N 5.983 126.475 120.400 0.152 0.000 2.183 118 K HA 0.405 4.724 4.320 -0.002 0.000 0.274 118 K C -0.957 175.697 176.600 0.091 0.000 1.009 118 K CA -0.519 55.828 56.287 0.101 0.000 0.888 118 K CB 0.949 33.492 32.500 0.072 0.000 1.078 118 K HN 0.455 nan 8.250 nan 0.000 0.459 119 Q N 2.756 122.600 119.800 0.073 0.000 2.275 119 Q HA 0.102 4.441 4.340 -0.002 0.000 0.266 119 Q C 0.098 176.129 176.000 0.053 0.000 1.002 119 Q CA -0.325 55.519 55.803 0.069 0.000 0.761 119 Q CB 2.057 30.837 28.738 0.070 0.000 1.255 119 Q HN 0.947 nan 8.270 nan 0.000 0.446 120 T N -2.272 112.313 114.554 0.052 0.000 3.081 120 T HA 0.009 4.358 4.350 -0.002 0.000 0.255 120 T C 1.044 175.777 174.700 0.055 0.000 1.113 120 T CA 0.261 62.387 62.100 0.044 0.000 1.082 120 T CB 0.202 69.094 68.868 0.040 0.000 0.939 120 T HN 0.380 nan 8.240 nan 0.000 0.506 121 T N 2.480 117.076 114.554 0.069 0.000 2.905 121 T HA 0.001 4.350 4.350 -0.002 0.000 0.299 121 T C 0.645 175.400 174.700 0.091 0.000 1.024 121 T CA -0.018 62.146 62.100 0.106 0.000 1.151 121 T CB 0.305 69.233 68.868 0.101 0.000 0.987 121 T HN 0.218 nan 8.240 nan 0.000 0.535 122 Q N 3.925 123.800 119.800 0.125 0.000 2.201 122 Q HA 0.127 4.466 4.340 -0.002 0.000 0.217 122 Q C -0.250 175.629 176.000 -0.201 0.000 0.860 122 Q CA 0.254 56.032 55.803 -0.042 0.000 0.984 122 Q CB 0.300 28.977 28.738 -0.102 0.000 1.095 122 Q HN 0.868 nan 8.270 nan 0.000 0.477 123 Y N -0.185 120.084 120.300 -0.052 0.000 2.584 123 Y HA 0.179 4.728 4.550 -0.002 0.000 0.254 123 Y C 0.556 176.401 175.900 -0.092 0.000 1.177 123 Y CA -0.433 57.628 58.100 -0.065 0.000 1.216 123 Y CB 0.871 39.297 38.460 -0.057 0.000 1.172 123 Y HN -0.065 nan 8.280 nan 0.000 0.529 124 S N -1.306 114.391 115.700 -0.005 0.000 2.541 124 S HA 0.550 5.019 4.470 -0.002 0.000 0.271 124 S C -0.254 174.303 174.600 -0.072 0.000 1.133 124 S CA -0.710 57.460 58.200 -0.050 0.000 0.876 124 S CB 1.629 64.793 63.200 -0.060 0.000 1.105 124 S HN 0.130 nan 8.310 nan 0.000 0.470 125 T N -0.296 114.194 114.554 -0.106 0.000 2.816 125 T HA 0.371 4.720 4.350 -0.002 0.000 0.282 125 T C 0.360 175.064 174.700 0.007 0.000 0.993 125 T CA -0.338 61.685 62.100 -0.128 0.000 0.994 125 T CB 0.243 68.891 68.868 -0.367 0.000 1.025 125 T HN 0.550 nan 8.240 nan 0.000 0.529 126 D N -0.376 120.041 120.400 0.027 0.000 2.178 126 D HA -0.044 4.595 4.640 -0.002 0.000 0.202 126 D C 1.461 177.818 176.300 0.095 0.000 0.974 126 D CA 0.869 54.897 54.000 0.046 0.000 0.841 126 D CB -0.244 40.573 40.800 0.028 0.000 0.953 126 D HN 0.629 nan 8.370 nan 0.000 0.478 127 F N 1.482 121.453 119.950 0.035 0.000 2.102 127 F HA -0.236 4.290 4.527 -0.001 0.000 0.298 127 F C 2.450 178.258 175.800 0.012 0.000 1.105 127 F CA 1.301 59.340 58.000 0.066 0.000 1.239 127 F CB -0.011 39.110 39.000 0.203 0.000 0.991 127 F HN -0.112 nan 8.300 nan 0.000 0.474 128 T N 0.233 114.994 114.554 0.344 0.000 2.788 128 T HA -0.194 4.155 4.350 -0.002 0.000 0.268 128 T C 1.788 176.511 174.700 0.039 0.000 1.044 128 T CA 1.474 63.660 62.100 0.144 0.000 1.139 128 T CB -0.229 68.688 68.868 0.082 0.000 0.867 128 T HN 0.232 nan 8.240 nan 0.000 0.454 129 K N 0.287 120.712 120.400 0.041 0.000 2.097 129 K HA -0.060 4.259 4.320 -0.002 0.000 0.206 129 K C 2.601 179.178 176.600 -0.038 0.000 1.049 129 K CA 1.188 57.477 56.287 0.004 0.000 0.933 129 K CB -0.359 32.151 32.500 0.018 0.000 0.717 129 K HN 0.345 nan 8.250 nan 0.000 0.442 130 C N 0.287 119.564 119.300 -0.038 0.000 2.462 130 C HA -0.091 4.368 4.460 -0.002 0.000 0.278 130 C C 2.773 177.709 174.990 -0.089 0.000 1.253 130 C CA 0.800 59.762 59.018 -0.093 0.000 1.713 130 C CB -0.758 26.885 27.740 -0.162 0.000 2.049 130 C HN 0.423 nan 8.230 nan 0.000 0.477 131 V N 0.463 120.334 119.914 -0.072 0.000 2.490 131 V HA -0.204 3.915 4.120 -0.002 0.000 0.250 131 V C 1.740 177.806 176.094 -0.047 0.000 1.061 131 V CA 2.382 64.614 62.300 -0.113 0.000 1.064 131 V CB -1.228 30.412 31.823 -0.306 0.000 0.670 131 V HN 0.584 nan 8.190 nan 0.000 0.461 132 N N 0.568 119.143 118.700 -0.208 0.000 2.120 132 N HA -0.132 4.608 4.740 -0.002 0.000 0.188 132 N C 1.835 177.272 175.510 -0.122 0.000 1.024 132 N CA 1.438 54.263 53.050 -0.375 0.000 0.852 132 N CB -0.237 38.021 38.487 -0.381 0.000 1.003 132 N HN 0.489 nan 8.380 nan 0.000 0.424 133 L N 1.638 122.760 121.223 -0.168 0.000 2.017 133 L HA -0.084 4.255 4.340 -0.002 0.000 0.208 133 L C 1.859 178.580 176.870 -0.248 0.000 1.073 133 L CA 1.412 56.069 54.840 -0.305 0.000 0.745 133 L CB -0.466 41.407 42.059 -0.310 0.000 0.894 133 L HN 0.167 nan 8.230 nan 0.000 0.432 134 I N -1.050 119.488 120.570 -0.054 0.000 2.163 134 I HA -0.321 3.848 4.170 -0.002 0.000 0.243 134 I C 2.689 178.974 176.117 0.279 0.000 1.085 134 I CA 1.618 62.994 61.300 0.126 0.000 1.347 134 I CB -0.558 37.638 38.000 0.328 0.000 1.044 134 I HN 0.375 nan 8.210 nan 0.000 0.408 135 S N 0.820 116.745 115.700 0.374 0.000 2.368 135 S HA -0.118 4.351 4.470 -0.002 0.000 0.225 135 S C 2.067 176.736 174.600 0.115 0.000 1.030 135 S CA 1.208 59.601 58.200 0.323 0.000 0.999 135 S CB -0.270 63.291 63.200 0.602 0.000 0.844 135 S HN 0.300 nan 8.310 nan 0.000 0.459 136 L N 0.447 121.663 121.223 -0.012 0.000 2.046 136 L HA -0.135 4.204 4.340 -0.002 0.000 0.208 136 L C 2.518 179.316 176.870 -0.121 0.000 1.077 136 L CA 1.987 56.686 54.840 -0.236 0.000 0.747 136 L CB -0.756 40.812 42.059 -0.819 0.000 0.896 136 L HN 0.498 nan 8.230 nan 0.000 0.432 137 H N -0.290 118.662 119.070 -0.197 0.000 2.319 137 H HA -0.228 4.327 4.556 -0.002 0.000 0.297 137 H C 1.941 177.183 175.328 -0.144 0.000 1.097 137 H CA 2.175 58.177 56.048 -0.077 0.000 1.285 137 H CB -0.154 29.439 29.762 -0.281 0.000 1.368 137 H HN 0.242 nan 8.280 nan 0.000 0.495 138 F N -0.688 119.280 119.950 0.030 0.000 2.473 138 F HA 0.068 4.594 4.527 -0.002 0.000 0.294 138 F C 1.616 177.333 175.800 -0.138 0.000 1.103 138 F CA 0.344 58.303 58.000 -0.070 0.000 1.442 138 F CB 0.269 39.254 39.000 -0.025 0.000 1.097 138 F HN 0.215 nan 8.300 nan 0.000 0.547 139 N N -1.099 117.613 118.700 0.020 0.000 2.184 139 N HA 0.037 4.776 4.740 -0.002 0.000 0.206 139 N C -0.004 175.465 175.510 -0.068 0.000 1.151 139 N CA 0.320 53.315 53.050 -0.091 0.000 0.878 139 N CB 0.979 39.319 38.487 -0.244 0.000 1.014 139 N HN -0.086 nan 8.380 nan 0.000 0.512 140 S N 1.579 117.269 115.700 -0.017 0.000 2.532 140 S HA 0.400 4.869 4.470 -0.002 0.000 0.256 140 S C -2.047 172.592 174.600 0.064 0.000 1.298 140 S CA -1.507 56.709 58.200 0.026 0.000 1.166 140 S CB 1.259 64.496 63.200 0.063 0.000 1.022 140 S HN -0.180 nan 8.310 nan 0.000 0.480 141 P HA -0.110 nan 4.420 nan 0.000 0.219 141 P C 1.168 178.483 177.300 0.025 0.000 1.146 141 P CA 0.792 63.896 63.100 0.008 0.000 0.808 141 P CB 0.248 31.944 31.700 -0.008 0.000 0.779 142 E N -1.441 118.788 120.200 0.048 0.000 2.106 142 E HA -0.191 4.159 4.350 -0.002 0.000 0.192 142 E C 1.740 178.387 176.600 0.077 0.000 0.984 142 E CA 0.643 57.073 56.400 0.050 0.000 0.806 142 E CB -0.544 29.189 29.700 0.055 0.000 0.750 142 E HN 0.110 nan 8.360 nan 0.000 0.458 143 F N 1.607 121.552 119.950 -0.008 0.000 2.102 143 F HA -0.136 4.390 4.527 -0.001 0.000 0.298 143 F C 2.150 177.954 175.800 0.008 0.000 1.105 143 F CA 1.344 59.348 58.000 0.007 0.000 1.239 143 F CB -0.048 38.956 39.000 0.006 0.000 0.991 143 F HN -0.078 nan 8.300 nan 0.000 0.474 144 R N 0.028 120.511 120.500 -0.027 0.000 2.105 144 R HA -0.163 4.176 4.340 -0.002 0.000 0.239 144 R C 2.606 178.814 176.300 -0.154 0.000 1.135 144 R CA 1.328 57.353 56.100 -0.124 0.000 0.967 144 R CB -1.569 28.692 30.300 -0.066 0.000 0.861 144 R HN 0.388 nan 8.270 nan 0.000 0.442 145 S N 0.919 116.561 115.700 -0.097 0.000 2.368 145 S HA -0.103 4.366 4.470 -0.002 0.000 0.224 145 S C 1.950 176.492 174.600 -0.097 0.000 1.029 145 S CA 0.833 58.988 58.200 -0.075 0.000 0.988 145 S CB -0.170 63.007 63.200 -0.037 0.000 0.838 145 S HN 0.213 nan 8.310 nan 0.000 0.462 146 L N 2.615 123.757 121.223 -0.134 0.000 2.012 146 L HA -0.001 4.338 4.340 -0.002 0.000 0.210 146 L C 2.042 178.823 176.870 -0.149 0.000 1.073 146 L CA 2.189 56.952 54.840 -0.128 0.000 0.748 146 L CB -0.706 41.268 42.059 -0.142 0.000 0.891 146 L HN 0.666 nan 8.230 nan 0.000 0.431 147 I N -3.309 117.088 120.570 -0.288 0.000 3.428 147 I HA 0.043 4.212 4.170 -0.002 0.000 0.286 147 I C 1.863 177.904 176.117 -0.127 0.000 1.287 147 I CA 0.952 62.112 61.300 -0.232 0.000 1.396 147 I CB -0.445 37.302 38.000 -0.422 0.000 1.062 147 I HN 0.355 nan 8.210 nan 0.000 0.471 148 S N 0.421 116.055 115.700 -0.109 0.000 2.545 148 S HA 0.071 4.540 4.470 -0.002 0.000 0.232 148 S C 0.905 175.485 174.600 -0.033 0.000 1.070 148 S CA -0.217 57.944 58.200 -0.065 0.000 0.923 148 S CB -0.767 62.392 63.200 -0.069 0.000 0.806 148 S HN 0.501 nan 8.310 nan 0.000 0.506 149 N N 2.337 121.017 118.700 -0.033 0.000 2.357 149 N HA 0.016 4.755 4.740 -0.002 0.000 0.257 149 N C 0.665 176.173 175.510 -0.004 0.000 1.250 149 N CA 0.326 53.366 53.050 -0.017 0.000 0.862 149 N CB 0.509 38.986 38.487 -0.016 0.000 1.066 149 N HN 0.296 nan 8.380 nan 0.000 0.468 150 K N 1.612 122.010 120.400 -0.003 0.000 2.400 150 K HA -0.055 4.264 4.320 -0.002 0.000 0.194 150 K C 0.361 176.963 176.600 0.002 0.000 1.033 150 K CA 0.257 56.545 56.287 0.002 0.000 1.021 150 K CB 0.287 32.786 32.500 -0.001 0.000 0.808 150 K HN 0.608 nan 8.250 nan 0.000 0.505 151 D N 1.731 122.131 120.400 0.000 0.000 2.277 151 D HA -0.104 4.535 4.640 -0.002 0.000 0.208 151 D C 0.205 176.507 176.300 0.003 0.000 0.962 151 D CA 0.354 54.354 54.000 0.001 0.000 0.865 151 D CB -0.026 40.774 40.800 -0.000 0.000 0.939 151 D HN -0.025 nan 8.370 nan 0.000 0.510 152 N N 0.912 119.615 118.700 0.005 0.000 2.406 152 N HA -0.011 4.728 4.740 -0.002 0.000 0.269 152 N C 0.457 175.970 175.510 0.006 0.000 1.210 152 N CA 0.155 53.210 53.050 0.009 0.000 0.966 152 N CB -0.051 38.445 38.487 0.015 0.000 1.293 152 N HN 0.145 nan 8.380 nan 0.000 0.491 153 L N 1.336 122.559 121.223 -0.000 0.000 2.728 153 L HA 0.228 4.567 4.340 -0.002 0.000 0.238 153 L C 0.602 177.463 176.870 -0.016 0.000 1.143 153 L CA -0.223 54.611 54.840 -0.009 0.000 0.937 153 L CB -0.036 42.020 42.059 -0.006 0.000 1.225 153 L HN 0.355 nan 8.230 nan 0.000 0.507 154 Q N 1.581 121.375 119.800 -0.009 0.000 2.364 154 Q HA 0.123 4.462 4.340 -0.002 0.000 0.267 154 Q C 0.551 176.532 176.000 -0.032 0.000 0.999 154 Q CA 0.111 55.910 55.803 -0.008 0.000 0.886 154 Q CB 1.339 30.083 28.738 0.010 0.000 1.243 154 Q HN 0.325 nan 8.270 nan 0.000 0.415 155 S N 1.358 117.042 115.700 -0.027 0.000 2.573 155 S HA 0.003 4.472 4.470 -0.002 0.000 0.277 155 S C 0.618 175.194 174.600 -0.039 0.000 1.346 155 S CA -0.165 58.008 58.200 -0.045 0.000 1.034 155 S CB 0.371 63.562 63.200 -0.015 0.000 0.879 155 S HN 0.762 nan 8.310 nan 0.000 0.528 156 N N 0.991 119.647 118.700 -0.074 0.000 2.725 156 N HA -0.243 4.496 4.740 -0.002 0.000 0.249 156 N C -0.302 175.256 175.510 0.079 0.000 1.103 156 N CA 1.154 54.207 53.050 0.006 0.000 0.707 156 N CB -2.161 36.369 38.487 0.072 0.000 1.043 156 N HN 0.862 nan 8.380 nan 0.000 0.553 157 H N -2.858 116.242 119.070 0.050 0.000 2.861 157 H HA -0.188 4.367 4.556 -0.002 0.000 0.289 157 H C 1.475 176.811 175.328 0.014 0.000 1.176 157 H CA 1.761 57.823 56.048 0.023 0.000 1.146 157 H CB -1.590 28.186 29.762 0.024 0.000 1.330 157 H HN 0.994 nan 8.280 nan 0.000 0.379 158 G N -0.141 108.711 108.800 0.087 0.000 2.148 158 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.254 158 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.254 158 G C 0.313 175.274 174.900 0.100 0.000 0.981 158 G CA 0.355 45.500 45.100 0.074 0.000 0.670 158 G HN 0.528 nan 8.290 nan 0.000 0.528 159 I N 0.993 121.644 120.570 0.134 0.000 2.331 159 I HA 0.241 4.410 4.170 -0.002 0.000 0.292 159 I C 0.811 177.001 176.117 0.122 0.000 0.998 159 I CA -0.855 60.540 61.300 0.158 0.000 1.267 159 I CB 1.379 39.510 38.000 0.218 0.000 1.386 159 I HN 0.037 nan 8.210 nan 0.000 0.476 160 E N 6.325 126.591 120.200 0.109 0.000 2.585 160 E HA -0.040 4.309 4.350 -0.002 0.000 0.252 160 E C 0.818 177.471 176.600 0.089 0.000 0.981 160 E CA 0.248 56.700 56.400 0.087 0.000 0.943 160 E CB 0.806 30.555 29.700 0.082 0.000 0.923 160 E HN 0.604 nan 8.360 nan 0.000 0.486 161 L N 4.127 125.393 121.223 0.073 0.000 2.043 161 L HA -0.241 4.099 4.340 -0.002 0.000 0.212 161 L C 2.454 179.364 176.870 0.067 0.000 1.075 161 L CA 1.737 56.618 54.840 0.068 0.000 0.752 161 L CB -0.283 41.806 42.059 0.051 0.000 0.891 161 L HN 0.668 nan 8.230 nan 0.000 0.432 162 E N 0.998 121.236 120.200 0.062 0.000 2.016 162 E HA -0.196 4.153 4.350 -0.002 0.000 0.190 162 E C 1.117 177.760 176.600 0.073 0.000 0.985 162 E CA 1.420 57.857 56.400 0.061 0.000 0.802 162 E CB 0.277 30.006 29.700 0.050 0.000 0.762 162 E HN 0.487 nan 8.360 nan 0.000 0.448 163 K N -1.749 118.701 120.400 0.085 0.000 2.788 163 K HA 0.275 4.594 4.320 -0.002 0.000 0.190 163 K C 1.203 177.887 176.600 0.140 0.000 1.143 163 K CA 0.276 56.629 56.287 0.111 0.000 1.099 163 K CB 0.775 33.338 32.500 0.106 0.000 0.767 163 K HN 0.129 nan 8.250 nan 0.000 0.466 164 G N 2.064 110.937 108.800 0.123 0.000 2.513 164 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.219 164 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.219 164 G C 1.342 176.330 174.900 0.146 0.000 1.160 164 G CA 0.876 46.055 45.100 0.132 0.000 0.767 164 G HN 0.234 nan 8.290 nan 0.000 0.571 165 I N 0.684 121.339 120.570 0.141 0.000 2.264 165 I HA -0.156 4.013 4.170 -0.002 0.000 0.248 165 I C 2.267 178.462 176.117 0.131 0.000 1.111 165 I CA 1.686 63.048 61.300 0.103 0.000 1.382 165 I CB -1.211 36.822 38.000 0.056 0.000 1.060 165 I HN 0.283 nan 8.210 nan 0.000 0.418 166 H N 0.862 119.980 119.070 0.080 0.000 2.363 166 H HA -0.084 4.471 4.556 -0.001 0.000 0.301 166 H C 2.192 177.620 175.328 0.167 0.000 1.074 166 H CA 2.107 58.227 56.048 0.122 0.000 1.354 166 H CB 0.063 29.877 29.762 0.087 0.000 1.397 166 H HN 0.143 nan 8.280 nan 0.000 0.516 167 T N 0.893 115.527 114.554 0.134 0.000 2.708 167 T HA -0.126 4.223 4.350 -0.002 0.000 0.266 167 T C 2.211 176.933 174.700 0.036 0.000 1.037 167 T CA 1.491 63.633 62.100 0.069 0.000 1.146 167 T CB -0.322 68.603 68.868 0.096 0.000 0.865 167 T HN 0.233 nan 8.240 nan 0.000 0.435 168 L N -0.427 120.838 121.223 0.071 0.000 2.083 168 L HA -0.079 4.260 4.340 -0.002 0.000 0.209 168 L C 2.406 179.291 176.870 0.025 0.000 1.083 168 L CA 1.468 56.347 54.840 0.064 0.000 0.752 168 L CB -0.589 41.535 42.059 0.110 0.000 0.899 168 L HN 0.275 nan 8.230 nan 0.000 0.433 169 Y N 1.178 121.419 120.300 -0.099 0.000 2.145 169 Y HA -0.269 4.280 4.550 -0.002 0.000 0.286 169 Y C 2.289 178.132 175.900 -0.095 0.000 1.145 169 Y CA 1.966 60.003 58.100 -0.105 0.000 1.148 169 Y CB -0.461 37.936 38.460 -0.105 0.000 0.981 169 Y HN 0.200 nan 8.280 nan 0.000 0.507 170 N N -1.046 117.556 118.700 -0.163 0.000 2.104 170 N HA -0.196 4.543 4.740 -0.002 0.000 0.190 170 N C 1.623 177.044 175.510 -0.148 0.000 1.024 170 N CA 1.857 54.788 53.050 -0.198 0.000 0.853 170 N CB -0.241 38.153 38.487 -0.156 0.000 1.008 170 N HN 0.336 nan 8.380 nan 0.000 0.424 171 T N 1.442 115.941 114.554 -0.091 0.000 2.708 171 T HA -0.176 4.173 4.350 -0.002 0.000 0.266 171 T C 1.873 176.530 174.700 -0.072 0.000 1.037 171 T CA 1.010 63.078 62.100 -0.054 0.000 1.146 171 T CB -0.186 68.672 68.868 -0.016 0.000 0.865 171 T HN 0.280 nan 8.240 nan 0.000 0.435 172 M N 1.029 120.565 119.600 -0.106 0.000 2.080 172 M HA -0.166 4.313 4.480 -0.002 0.000 0.260 172 M C 2.177 178.400 176.300 -0.128 0.000 1.068 172 M CA 1.752 56.984 55.300 -0.113 0.000 1.109 172 M CB -0.665 31.853 32.600 -0.136 0.000 1.342 172 M HN 0.142 nan 8.290 nan 0.000 0.405 173 T N 0.897 115.317 114.554 -0.223 0.000 2.822 173 T HA -0.187 4.163 4.350 -0.002 0.000 0.270 173 T C 1.421 176.146 174.700 0.041 0.000 1.064 173 T CA 1.854 63.897 62.100 -0.095 0.000 1.131 173 T CB -0.398 68.345 68.868 -0.209 0.000 0.858 173 T HN 0.577 nan 8.240 nan 0.000 0.483 174 E N 0.608 120.796 120.200 -0.019 0.000 2.204 174 E HA -0.022 4.327 4.350 -0.002 0.000 0.194 174 E C 1.761 178.370 176.600 0.015 0.000 0.989 174 E CA 0.882 57.282 56.400 -0.000 0.000 0.824 174 E CB 0.085 29.776 29.700 -0.015 0.000 0.756 174 E HN 0.302 nan 8.360 nan 0.000 0.477 175 S N 0.232 115.938 115.700 0.010 0.000 2.554 175 S HA 0.134 4.603 4.470 -0.002 0.000 0.226 175 S C -0.077 174.538 174.600 0.024 0.000 0.980 175 S CA -0.401 57.806 58.200 0.012 0.000 0.939 175 S CB 0.376 63.574 63.200 -0.004 0.000 0.832 175 S HN 0.015 nan 8.310 nan 0.000 0.486 176 L N 2.659 123.917 121.223 0.060 0.000 2.305 176 L HA 0.357 4.696 4.340 -0.002 0.000 0.281 176 L C -0.403 176.583 176.870 0.193 0.000 1.085 176 L CA 0.025 54.902 54.840 0.062 0.000 0.813 176 L CB 1.075 43.129 42.059 -0.008 0.000 1.157 176 L HN -0.047 nan 8.230 nan 0.000 0.436 177 V N 7.064 127.041 119.914 0.105 0.000 2.258 177 V HA 0.058 4.177 4.120 -0.002 0.000 0.258 177 V C 1.050 177.255 176.094 0.185 0.000 1.121 177 V CA -0.249 62.138 62.300 0.145 0.000 0.942 177 V CB -0.474 31.383 31.823 0.057 0.000 1.170 177 V HN 0.687 nan 8.190 nan 0.000 0.487 178 F N 2.716 122.672 119.950 0.010 0.000 2.111 178 F HA -0.271 4.255 4.527 -0.001 0.000 0.300 178 F C 2.736 178.562 175.800 0.044 0.000 1.088 178 F CA 2.230 60.266 58.000 0.060 0.000 1.243 178 F CB -0.790 38.281 39.000 0.119 0.000 0.996 178 F HN 0.610 nan 8.300 nan 0.000 0.483 179 S N -1.105 114.726 115.700 0.217 0.000 2.469 179 S HA -0.128 4.341 4.470 -0.002 0.000 0.238 179 S C 1.499 176.131 174.600 0.053 0.000 0.998 179 S CA 0.906 59.176 58.200 0.117 0.000 0.957 179 S CB -0.252 62.999 63.200 0.085 0.000 0.764 179 S HN 0.249 nan 8.310 nan 0.000 0.514 180 K N 1.014 121.430 120.400 0.026 0.000 2.387 180 K HA 0.394 4.714 4.320 -0.002 0.000 0.203 180 K C -0.361 176.190 176.600 -0.082 0.000 1.030 180 K CA -0.096 56.177 56.287 -0.023 0.000 1.099 180 K CB 0.804 33.293 32.500 -0.019 0.000 0.863 180 K HN 0.283 nan 8.250 nan 0.000 0.529 181 V N 2.634 122.471 119.914 -0.128 0.000 2.530 181 V HA 0.060 4.179 4.120 -0.002 0.000 0.282 181 V C 0.501 176.466 176.094 -0.215 0.000 1.048 181 V CA -0.093 62.043 62.300 -0.272 0.000 0.997 181 V CB 1.012 32.499 31.823 -0.559 0.000 0.987 181 V HN 0.162 nan 8.190 nan 0.000 0.477 182 T N 8.495 122.911 114.554 -0.230 0.000 2.902 182 T HA 0.154 4.503 4.350 -0.002 0.000 0.301 182 T C -2.184 172.386 174.700 -0.216 0.000 1.012 182 T CA -0.383 61.602 62.100 -0.192 0.000 1.151 182 T CB 0.624 69.374 68.868 -0.196 0.000 0.946 182 T HN 0.509 nan 8.240 nan 0.000 0.542 183 P HA 0.206 nan 4.420 nan 0.000 0.268 183 P C -0.541 176.644 177.300 -0.190 0.000 1.208 183 P CA -0.066 62.970 63.100 -0.108 0.000 0.777 183 P CB 0.398 32.058 31.700 -0.066 0.000 0.875 184 I N 1.110 121.583 120.570 -0.162 0.000 2.420 184 I HA 0.149 4.318 4.170 -0.002 0.000 0.282 184 I C 0.278 176.386 176.117 -0.014 0.000 1.019 184 I CA -0.536 60.646 61.300 -0.196 0.000 1.130 184 I CB 1.450 39.274 38.000 -0.294 0.000 1.262 184 I HN 0.204 nan 8.210 nan 0.000 0.454 185 S N 6.994 122.677 115.700 -0.029 0.000 2.430 185 S HA 0.346 4.815 4.470 -0.002 0.000 0.282 185 S C -0.617 174.059 174.600 0.127 0.000 1.186 185 S CA -0.405 57.818 58.200 0.038 0.000 1.060 185 S CB 0.091 63.284 63.200 -0.011 0.000 0.966 185 S HN 0.408 nan 8.310 nan 0.000 0.501 186 L N 6.854 128.163 121.223 0.144 0.000 2.298 186 L HA 0.688 5.027 4.340 -0.002 0.000 0.284 186 L C -1.151 175.727 176.870 0.014 0.000 1.013 186 L CA -0.574 54.338 54.840 0.120 0.000 0.824 186 L CB 1.455 43.612 42.059 0.164 0.000 1.221 186 L HN 0.647 nan 8.230 nan 0.000 0.418 187 L N 5.484 126.680 121.223 -0.044 0.000 2.305 187 L HA 0.876 5.215 4.340 -0.002 0.000 0.284 187 L C -0.447 176.319 176.870 -0.175 0.000 1.013 187 L CA -0.140 54.628 54.840 -0.121 0.000 0.819 187 L CB 1.358 43.304 42.059 -0.188 0.000 1.227 187 L HN 0.759 nan 8.230 nan 0.000 0.417 188 A N 6.129 128.850 122.820 -0.166 0.000 2.330 188 A HA 0.809 5.128 4.320 -0.002 0.000 0.327 188 A C -1.206 176.398 177.584 0.033 0.000 1.155 188 A CA -0.561 51.406 52.037 -0.116 0.000 0.803 188 A CB 0.795 19.683 19.000 -0.187 0.000 1.208 188 A HN 0.702 nan 8.150 nan 0.000 0.477 189 L N 1.441 122.683 121.223 0.031 0.000 2.346 189 L HA 0.644 4.983 4.340 -0.002 0.000 0.274 189 L C 1.178 178.093 176.870 0.076 0.000 1.007 189 L CA 0.064 54.945 54.840 0.067 0.000 0.818 189 L CB 1.923 44.009 42.059 0.045 0.000 1.284 189 L HN 1.246 nan 8.230 nan 0.000 0.424 190 G N 1.788 110.638 108.800 0.085 0.000 2.143 190 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.248 190 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.248 190 G C 0.729 175.686 174.900 0.095 0.000 0.991 190 G CA 0.319 45.460 45.100 0.069 0.000 0.689 190 G HN 0.962 nan 8.290 nan 0.000 0.522 191 G N -1.002 107.892 108.800 0.158 0.000 3.088 191 G HA2 0.486 4.445 3.960 -0.002 0.000 0.217 191 G HA3 0.486 4.445 3.960 -0.002 0.000 0.217 191 G C 0.452 175.326 174.900 -0.044 0.000 1.159 191 G CA 0.448 45.639 45.100 0.151 0.000 0.760 191 G HN 0.482 nan 8.290 nan 0.000 0.550 192 I N -0.552 119.993 120.570 -0.041 0.000 2.647 192 I HA 0.551 4.720 4.170 -0.002 0.000 0.295 192 I C 1.023 177.139 176.117 -0.002 0.000 1.078 192 I CA 0.046 61.298 61.300 -0.081 0.000 1.048 192 I CB 1.222 39.149 38.000 -0.121 0.000 1.239 192 I HN 0.263 nan 8.210 nan 0.000 0.421 193 G N 3.554 112.367 108.800 0.021 0.000 2.176 193 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.232 193 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.232 193 G C 0.444 175.382 174.900 0.063 0.000 0.986 193 G CA 0.072 45.203 45.100 0.052 0.000 0.643 193 G HN 1.034 nan 8.290 nan 0.000 0.522 194 G N -0.127 108.710 108.800 0.061 0.000 3.271 194 G HA2 0.556 4.515 3.960 -0.002 0.000 0.174 194 G HA3 0.556 4.515 3.960 -0.002 0.000 0.174 194 G C 0.232 175.186 174.900 0.089 0.000 1.385 194 G CA -0.481 44.656 45.100 0.063 0.000 0.979 194 G HN 0.504 nan 8.290 nan 0.000 0.610 195 R N -0.138 120.405 120.500 0.072 0.000 2.504 195 R HA 0.061 4.400 4.340 -0.002 0.000 0.291 195 R C 0.828 177.200 176.300 0.121 0.000 0.974 195 R CA -0.119 56.033 56.100 0.087 0.000 1.077 195 R CB 0.142 30.473 30.300 0.052 0.000 0.926 195 R HN 0.386 nan 8.270 nan 0.000 0.407 196 F N 3.359 123.305 119.950 -0.007 0.000 2.161 196 F HA -0.234 4.292 4.527 -0.002 0.000 0.300 196 F C 1.915 177.710 175.800 -0.008 0.000 1.089 196 F CA 2.185 60.178 58.000 -0.012 0.000 1.282 196 F CB -0.060 38.931 39.000 -0.015 0.000 1.010 196 F HN 0.684 nan 8.300 nan 0.000 0.485 197 D N -0.942 119.446 120.400 -0.019 0.000 2.263 197 D HA -0.188 4.451 4.640 -0.002 0.000 0.208 197 D C 1.555 177.789 176.300 -0.111 0.000 0.971 197 D CA 0.805 54.744 54.000 -0.102 0.000 0.867 197 D CB -0.551 40.236 40.800 -0.022 0.000 0.929 197 D HN 0.359 nan 8.370 nan 0.000 0.492 198 Q N 0.215 119.972 119.800 -0.071 0.000 2.212 198 Q HA 0.006 4.346 4.340 -0.002 0.000 0.199 198 Q C 2.139 178.098 176.000 -0.068 0.000 0.950 198 Q CA 0.821 56.615 55.803 -0.014 0.000 0.863 198 Q CB -0.420 28.331 28.738 0.022 0.000 0.944 198 Q HN 0.333 nan 8.270 nan 0.000 0.465 199 T N 1.188 115.630 114.554 -0.185 0.000 2.746 199 T HA -0.083 4.266 4.350 -0.002 0.000 0.267 199 T C 2.090 176.583 174.700 -0.345 0.000 1.039 199 T CA 1.254 63.193 62.100 -0.269 0.000 1.142 199 T CB -0.120 68.561 68.868 -0.312 0.000 0.866 199 T HN 0.020 nan 8.240 nan 0.000 0.444 200 V N 0.943 120.593 119.914 -0.441 0.000 2.343 200 V HA -0.196 3.923 4.120 -0.002 0.000 0.247 200 V C 2.256 178.233 176.094 -0.196 0.000 1.051 200 V CA 2.097 64.190 62.300 -0.345 0.000 1.036 200 V CB -0.701 30.909 31.823 -0.354 0.000 0.654 200 V HN 0.571 nan 8.190 nan 0.000 0.451 201 H N 0.567 119.510 119.070 -0.211 0.000 2.353 201 H HA -0.134 4.421 4.556 -0.002 0.000 0.300 201 H C 2.414 177.605 175.328 -0.229 0.000 1.090 201 H CA 1.947 57.889 56.048 -0.176 0.000 1.327 201 H CB -0.206 29.480 29.762 -0.126 0.000 1.383 201 H HN 0.345 nan 8.280 nan 0.000 0.508 202 S N 0.016 115.543 115.700 -0.288 0.000 2.383 202 S HA -0.121 4.348 4.470 -0.002 0.000 0.229 202 S C 2.068 176.449 174.600 -0.365 0.000 1.030 202 S CA 1.227 59.210 58.200 -0.362 0.000 1.002 202 S CB -0.167 62.803 63.200 -0.383 0.000 0.829 202 S HN 0.381 nan 8.310 nan 0.000 0.467 203 I N 2.107 122.491 120.570 -0.309 0.000 2.315 203 I HA -0.113 4.057 4.170 -0.002 0.000 0.248 203 I C 2.862 178.936 176.117 -0.073 0.000 1.117 203 I CA 1.709 62.910 61.300 -0.166 0.000 1.404 203 I CB -2.179 35.755 38.000 -0.110 0.000 1.071 203 I HN 0.447 nan 8.210 nan 0.000 0.419 204 T N -0.971 113.489 114.554 -0.156 0.000 2.759 204 T HA -0.214 4.135 4.350 -0.002 0.000 0.269 204 T C 1.767 176.368 174.700 -0.165 0.000 1.042 204 T CA 0.991 63.034 62.100 -0.096 0.000 1.140 204 T CB -0.313 68.443 68.868 -0.187 0.000 0.864 204 T HN 0.243 nan 8.240 nan 0.000 0.455 205 Q N 1.041 120.592 119.800 -0.415 0.000 2.135 205 Q HA 0.022 4.361 4.340 -0.002 0.000 0.204 205 Q C 2.516 178.378 176.000 -0.229 0.000 0.981 205 Q CA 1.200 56.730 55.803 -0.455 0.000 0.856 205 Q CB -0.615 27.595 28.738 -0.881 0.000 0.902 205 Q HN 0.581 nan 8.270 nan 0.000 0.425 206 L N -0.838 120.294 121.223 -0.151 0.000 2.042 206 L HA -0.226 4.113 4.340 -0.002 0.000 0.210 206 L C 2.275 179.037 176.870 -0.179 0.000 1.076 206 L CA 1.427 56.174 54.840 -0.155 0.000 0.749 206 L CB -0.551 41.388 42.059 -0.200 0.000 0.893 206 L HN 0.211 nan 8.230 nan 0.000 0.432 207 Y N -0.123 120.132 120.300 -0.075 0.000 2.206 207 Y HA -0.219 4.330 4.550 -0.001 0.000 0.292 207 Y C 3.100 178.969 175.900 -0.052 0.000 1.123 207 Y CA 1.663 59.731 58.100 -0.054 0.000 1.142 207 Y CB -0.771 37.653 38.460 -0.061 0.000 1.006 207 Y HN 0.272 nan 8.280 nan 0.000 0.518 208 T N -1.191 113.414 114.554 0.084 0.000 2.746 208 T HA -0.183 4.166 4.350 -0.002 0.000 0.267 208 T C 1.871 176.581 174.700 0.017 0.000 1.039 208 T CA 1.329 63.447 62.100 0.031 0.000 1.142 208 T CB -0.835 68.022 68.868 -0.019 0.000 0.866 208 T HN 0.275 nan 8.240 nan 0.000 0.444 209 L N 1.106 122.306 121.223 -0.040 0.000 2.046 209 L HA -0.052 4.287 4.340 -0.002 0.000 0.208 209 L C 3.217 180.100 176.870 0.022 0.000 1.077 209 L CA 1.383 56.201 54.840 -0.038 0.000 0.747 209 L CB -0.741 41.237 42.059 -0.135 0.000 0.896 209 L HN 0.371 nan 8.230 nan 0.000 0.432 210 S N -0.478 115.234 115.700 0.020 0.000 2.399 210 S HA -0.253 4.216 4.470 -0.002 0.000 0.231 210 S C 1.893 176.534 174.600 0.068 0.000 1.022 210 S CA 1.873 60.098 58.200 0.041 0.000 0.983 210 S CB -0.015 63.200 63.200 0.024 0.000 0.803 210 S HN 0.539 nan 8.310 nan 0.000 0.480 211 E N -0.166 120.079 120.200 0.074 0.000 2.166 211 E HA 0.068 4.417 4.350 -0.002 0.000 0.192 211 E C 1.301 177.953 176.600 0.087 0.000 0.967 211 E CA 0.736 57.181 56.400 0.075 0.000 0.840 211 E CB -0.044 29.698 29.700 0.070 0.000 0.795 211 E HN 0.683 nan 8.360 nan 0.000 0.470 212 N N -0.746 118.024 118.700 0.117 0.000 2.197 212 N HA 0.234 4.973 4.740 -0.002 0.000 0.201 212 N C -0.499 175.220 175.510 0.349 0.000 1.148 212 N CA 0.336 53.495 53.050 0.180 0.000 0.883 212 N CB 1.654 40.244 38.487 0.172 0.000 1.012 212 N HN 0.038 nan 8.380 nan 0.000 0.507 213 A N 0.561 123.520 122.820 0.231 0.000 3.448 213 A HA 0.191 4.511 4.320 -0.002 0.000 0.232 213 A C 0.995 178.426 177.584 -0.256 0.000 1.018 213 A CA -0.552 51.479 52.037 -0.011 0.000 0.996 213 A CB -0.559 18.470 19.000 0.049 0.000 1.283 213 A HN 0.128 nan 8.150 nan 0.000 0.586 214 S N -0.193 115.525 115.700 0.031 0.000 2.462 214 S HA -0.277 4.192 4.470 -0.002 0.000 0.243 214 S C 1.601 176.200 174.600 -0.002 0.000 1.003 214 S CA 1.815 60.046 58.200 0.053 0.000 0.970 214 S CB -1.110 62.186 63.200 0.161 0.000 0.762 214 S HN 1.131 nan 8.310 nan 0.000 0.510 215 Y N -0.579 119.747 120.300 0.043 0.000 2.509 215 Y HA 0.422 4.971 4.550 -0.001 0.000 0.293 215 Y C 0.653 176.480 175.900 -0.122 0.000 1.133 215 Y CA -1.189 56.847 58.100 -0.108 0.000 1.283 215 Y CB -1.091 37.199 38.460 -0.283 0.000 1.001 215 Y HN 0.174 nan 8.280 nan 0.000 0.555 216 F N 2.432 122.252 119.950 -0.217 0.000 2.418 216 F HA 0.339 4.865 4.527 -0.001 0.000 0.341 216 F C 0.409 176.180 175.800 -0.049 0.000 1.120 216 F CA -0.464 57.484 58.000 -0.086 0.000 1.232 216 F CB 0.831 39.744 39.000 -0.146 0.000 1.175 216 F HN -0.153 nan 8.300 nan 0.000 0.569 217 K N 4.663 125.188 120.400 0.209 0.000 2.646 217 K HA 0.301 4.620 4.320 -0.002 0.000 0.210 217 K C -1.424 175.227 176.600 0.084 0.000 1.020 217 K CA -0.745 55.602 56.287 0.101 0.000 1.040 217 K CB 1.520 34.049 32.500 0.050 0.000 1.253 217 K HN 0.340 nan 8.250 nan 0.000 0.532 218 L N 1.952 123.204 121.223 0.047 0.000 2.326 218 L HA 0.458 4.797 4.340 -0.002 0.000 0.278 218 L C -0.935 175.900 176.870 -0.059 0.000 1.092 218 L CA -0.148 54.665 54.840 -0.045 0.000 0.810 218 L CB 1.272 43.258 42.059 -0.121 0.000 1.153 218 L HN 0.755 nan 8.230 nan 0.000 0.439 219 C N 4.646 123.866 119.300 -0.134 0.000 2.701 219 C HA 0.546 5.005 4.460 -0.002 0.000 0.336 219 C C -1.107 173.796 174.990 -0.144 0.000 1.123 219 C CA -0.756 58.242 59.018 -0.034 0.000 1.326 219 C CB 0.510 28.263 27.740 0.021 0.000 1.833 219 C HN 0.740 nan 8.230 nan 0.000 0.473 220 Y N 4.531 124.909 120.300 0.131 0.000 2.323 220 Y HA 0.597 5.146 4.550 -0.001 0.000 0.331 220 Y C 0.440 176.397 175.900 0.095 0.000 1.092 220 Y CA -0.372 57.788 58.100 0.100 0.000 1.150 220 Y CB 1.381 39.893 38.460 0.088 0.000 1.200 220 Y HN 0.667 nan 8.280 nan 0.000 0.472 221 M N 4.635 124.364 119.600 0.214 0.000 2.125 221 M HA 0.422 4.901 4.480 -0.002 0.000 0.321 221 M C -0.769 175.613 176.300 0.137 0.000 0.983 221 M CA -0.285 55.105 55.300 0.151 0.000 0.934 221 M CB 0.926 33.589 32.600 0.104 0.000 1.542 221 M HN 0.843 nan 8.290 nan 0.000 0.424 222 T N 1.296 115.919 114.554 0.116 0.000 2.905 222 T HA 0.664 5.013 4.350 -0.002 0.000 0.283 222 T C -2.462 172.281 174.700 0.071 0.000 1.031 222 T CA -1.468 60.684 62.100 0.086 0.000 1.002 222 T CB 1.211 70.122 68.868 0.071 0.000 1.200 222 T HN 0.443 nan 8.240 nan 0.000 0.560 223 P HA 0.066 nan 4.420 nan 0.000 0.228 223 P C 1.077 178.416 177.300 0.065 0.000 1.151 223 P CA 1.065 64.200 63.100 0.059 0.000 0.770 223 P CB 0.000 31.730 31.700 0.049 0.000 0.786 224 T N -7.843 106.745 114.554 0.056 0.000 3.009 224 T HA 0.198 4.547 4.350 -0.002 0.000 0.267 224 T C 0.245 174.957 174.700 0.020 0.000 0.942 224 T CA -0.268 61.860 62.100 0.047 0.000 0.883 224 T CB 0.333 69.226 68.868 0.043 0.000 1.192 224 T HN -0.133 nan 8.240 nan 0.000 0.524 225 D N 0.433 120.856 120.400 0.038 0.000 2.579 225 D HA 0.502 5.141 4.640 -0.002 0.000 0.257 225 D C -1.357 175.002 176.300 0.098 0.000 1.176 225 D CA -0.623 53.401 54.000 0.041 0.000 0.914 225 D CB 2.574 43.393 40.800 0.031 0.000 1.431 225 D HN 0.107 nan 8.370 nan 0.000 0.454 226 L N 1.521 122.827 121.223 0.139 0.000 2.325 226 L HA 0.531 4.870 4.340 -0.002 0.000 0.281 226 L C -0.659 176.397 176.870 0.311 0.000 1.004 226 L CA -0.593 54.394 54.840 0.245 0.000 0.823 226 L CB 1.535 43.759 42.059 0.275 0.000 1.236 226 L HN 0.187 nan 8.230 nan 0.000 0.415 227 I N 4.453 125.229 120.570 0.343 0.000 2.418 227 I HA 0.513 4.682 4.170 -0.002 0.000 0.287 227 I C -0.670 175.673 176.117 0.377 0.000 1.008 227 I CA -0.510 60.933 61.300 0.238 0.000 1.104 227 I CB 1.372 39.472 38.000 0.168 0.000 1.264 227 I HN 0.423 nan 8.210 nan 0.000 0.438 228 F N 4.451 124.447 119.950 0.077 0.000 2.745 228 F HA 0.672 5.198 4.527 -0.001 0.000 0.316 228 F C -1.672 174.113 175.800 -0.024 0.000 1.155 228 F CA -1.241 56.779 58.000 0.034 0.000 0.937 228 F CB 1.349 40.368 39.000 0.032 0.000 1.361 228 F HN 0.228 nan 8.300 nan 0.000 0.472 229 L N 2.612 123.893 121.223 0.096 0.000 2.307 229 L HA 0.588 4.927 4.340 -0.002 0.000 0.282 229 L C -1.094 175.810 176.870 0.057 0.000 1.051 229 L CA -0.814 53.985 54.840 -0.068 0.000 0.804 229 L CB 1.038 43.013 42.059 -0.141 0.000 1.197 229 L HN 0.522 nan 8.230 nan 0.000 0.431 230 I N 5.328 125.878 120.570 -0.034 0.000 2.330 230 I HA 0.299 4.468 4.170 -0.002 0.000 0.289 230 I C 0.037 176.162 176.117 0.013 0.000 1.001 230 I CA -0.663 60.655 61.300 0.029 0.000 1.193 230 I CB 1.301 39.291 38.000 -0.017 0.000 1.345 230 I HN 0.600 nan 8.210 nan 0.000 0.461 231 K N 5.984 126.407 120.400 0.038 0.000 2.355 231 K HA 0.097 4.416 4.320 -0.002 0.000 0.270 231 K C 0.458 177.070 176.600 0.020 0.000 1.003 231 K CA -0.384 55.922 56.287 0.033 0.000 0.957 231 K CB 1.123 33.650 32.500 0.045 0.000 0.939 231 K HN 0.572 nan 8.250 nan 0.000 0.482 232 K N 0.688 121.105 120.400 0.027 0.000 2.187 232 K HA -0.007 4.312 4.320 -0.002 0.000 0.247 232 K C -0.124 176.489 176.600 0.022 0.000 1.019 232 K CA -0.022 56.278 56.287 0.021 0.000 0.893 232 K CB 0.164 32.685 32.500 0.035 0.000 1.025 232 K HN 0.670 nan 8.250 nan 0.000 0.500 233 N N -0.812 117.899 118.700 0.019 0.000 2.782 233 N HA -0.175 4.564 4.740 -0.002 0.000 0.251 233 N C -0.613 174.937 175.510 0.067 0.000 1.101 233 N CA 0.459 53.535 53.050 0.044 0.000 0.764 233 N CB -1.085 37.436 38.487 0.056 0.000 1.122 233 N HN 1.042 nan 8.380 nan 0.000 0.561 234 G N -0.403 108.386 108.800 -0.018 0.000 3.199 234 G HA2 0.032 3.991 3.960 -0.002 0.000 0.680 234 G HA3 0.032 3.991 3.960 -0.002 0.000 0.680 234 G C -0.687 174.247 174.900 0.057 0.000 1.197 234 G CA -0.219 44.871 45.100 -0.018 0.000 1.143 234 G HN 0.132 nan 8.290 nan 0.000 0.492 235 T N 2.310 116.794 114.554 -0.116 0.000 2.841 235 T HA 0.576 4.925 4.350 -0.002 0.000 0.285 235 T C -0.281 174.480 174.700 0.100 0.000 0.991 235 T CA -0.530 61.591 62.100 0.036 0.000 0.966 235 T CB 1.797 70.677 68.868 0.021 0.000 0.962 235 T HN 0.959 nan 8.240 nan 0.000 0.438 236 L N 5.184 126.524 121.223 0.194 0.000 2.265 236 L HA 0.592 4.931 4.340 -0.002 0.000 0.289 236 L C -0.812 176.100 176.870 0.071 0.000 1.033 236 L CA -0.376 54.579 54.840 0.192 0.000 0.814 236 L CB 0.184 42.339 42.059 0.159 0.000 1.203 236 L HN 0.618 nan 8.230 nan 0.000 0.423 237 I N 5.072 125.667 120.570 0.041 0.000 2.325 237 I HA 0.263 4.432 4.170 -0.002 0.000 0.291 237 I C 0.104 176.130 176.117 -0.151 0.000 1.019 237 I CA -0.231 61.073 61.300 0.006 0.000 1.302 237 I CB 0.705 38.741 38.000 0.059 0.000 1.401 237 I HN 0.606 nan 8.210 nan 0.000 0.485 238 E N 6.496 126.614 120.200 -0.137 0.000 2.202 238 E HA 0.605 4.954 4.350 -0.002 0.000 0.272 238 E C -1.618 174.893 176.600 -0.147 0.000 0.951 238 E CA -0.751 55.478 56.400 -0.285 0.000 0.813 238 E CB 2.229 31.825 29.700 -0.175 0.000 1.151 238 E HN 0.474 nan 8.360 nan 0.000 0.398 239 Y N -1.589 118.685 120.300 -0.043 0.000 2.521 239 Y HA 0.282 4.831 4.550 -0.002 0.000 0.328 239 Y C -1.223 174.719 175.900 0.071 0.000 1.151 239 Y CA -1.715 56.415 58.100 0.050 0.000 1.054 239 Y CB 0.470 38.983 38.460 0.089 0.000 1.338 239 Y HN 0.398 nan 8.280 nan 0.000 0.453 240 D N 3.903 124.497 120.400 0.322 0.000 2.390 240 D HA 0.331 4.970 4.640 -0.002 0.000 0.249 240 D C -1.887 174.612 176.300 0.332 0.000 1.144 240 D CA -1.720 52.431 54.000 0.252 0.000 0.880 240 D CB 1.522 42.457 40.800 0.225 0.000 1.182 240 D HN 0.318 nan 8.370 nan 0.000 0.451 241 P HA -0.233 nan 4.420 nan 0.000 0.216 241 P C 1.089 178.493 177.300 0.173 0.000 1.157 241 P CA 1.296 64.527 63.100 0.218 0.000 0.880 241 P CB 0.131 31.923 31.700 0.154 0.000 0.791 242 Q N -1.300 118.625 119.800 0.208 0.000 2.084 242 Q HA -0.184 4.155 4.340 -0.002 0.000 0.202 242 Q C 1.907 178.008 176.000 0.168 0.000 0.978 242 Q CA 1.596 57.541 55.803 0.238 0.000 0.844 242 Q CB -1.308 27.634 28.738 0.340 0.000 0.898 242 Q HN 0.170 nan 8.270 nan 0.000 0.426 243 F N 1.144 121.072 119.950 -0.038 0.000 2.102 243 F HA -0.146 4.380 4.527 -0.002 0.000 0.298 243 F C 2.168 177.753 175.800 -0.359 0.000 1.105 243 F CA 2.046 59.731 58.000 -0.526 0.000 1.239 243 F CB -0.509 38.338 39.000 -0.255 0.000 0.991 243 F HN 0.195 nan 8.300 nan 0.000 0.474 244 R N 0.713 121.048 120.500 -0.276 0.000 2.081 244 R HA -0.159 4.180 4.340 -0.002 0.000 0.235 244 R C 1.762 177.881 176.300 -0.301 0.000 1.131 244 R CA 2.155 58.008 56.100 -0.411 0.000 0.960 244 R CB -1.353 28.759 30.300 -0.313 0.000 0.856 244 R HN 0.238 nan 8.270 nan 0.000 0.436 245 N N -0.382 118.237 118.700 -0.134 0.000 2.244 245 N HA -0.076 4.663 4.740 -0.002 0.000 0.183 245 N C 1.221 176.721 175.510 -0.016 0.000 1.016 245 N CA 1.901 54.926 53.050 -0.041 0.000 0.866 245 N CB -0.150 38.353 38.487 0.027 0.000 0.980 245 N HN 0.414 nan 8.380 nan 0.000 0.430 246 T N -0.507 113.994 114.554 -0.089 0.000 2.976 246 T HA 0.041 4.390 4.350 -0.002 0.000 0.257 246 T C 1.857 176.564 174.700 0.011 0.000 1.051 246 T CA 0.587 62.683 62.100 -0.007 0.000 1.141 246 T CB 0.115 69.030 68.868 0.079 0.000 0.881 246 T HN 0.326 nan 8.240 nan 0.000 0.461 247 C N 0.858 119.951 119.300 -0.346 0.000 3.392 247 C HA 0.507 4.966 4.460 -0.002 0.000 0.301 247 C C 0.249 174.824 174.990 -0.692 0.000 1.354 247 C CA -0.984 57.812 59.018 -0.370 0.000 1.732 247 C CB -0.246 27.133 27.740 -0.602 0.000 2.269 247 C HN 0.351 nan 8.230 nan 0.000 0.673 248 I N 1.423 121.578 120.570 -0.692 0.000 2.441 248 I HA 0.519 4.688 4.170 -0.002 0.000 0.295 248 I C 0.852 176.557 176.117 -0.686 0.000 0.994 248 I CA 0.250 61.119 61.300 -0.719 0.000 1.144 248 I CB 0.831 38.539 38.000 -0.486 0.000 1.314 248 I HN 0.270 nan 8.210 nan 0.000 0.445 249 G N 5.900 114.242 108.800 -0.764 0.000 3.392 249 G HA2 0.257 4.216 3.960 -0.002 0.000 0.188 249 G HA3 0.257 4.216 3.960 -0.002 0.000 0.188 249 G C 0.258 174.996 174.900 -0.270 0.000 1.485 249 G CA -0.257 44.618 45.100 -0.374 0.000 0.943 249 G HN 0.541 nan 8.290 nan 0.000 0.627 250 N N -0.789 117.792 118.700 -0.198 0.000 2.418 250 N HA 0.478 5.217 4.740 -0.002 0.000 0.283 250 N C -0.162 175.160 175.510 -0.313 0.000 1.267 250 N CA 0.416 53.340 53.050 -0.210 0.000 0.975 250 N CB 1.119 39.548 38.487 -0.097 0.000 1.167 250 N HN 0.803 nan 8.380 nan 0.000 0.581 251 C N -3.458 115.657 119.300 -0.307 0.000 3.288 251 C HA 0.928 5.387 4.460 -0.002 0.000 0.318 251 C C -0.170 174.705 174.990 -0.193 0.000 1.356 251 C CA -0.855 57.975 59.018 -0.313 0.000 1.359 251 C CB 1.180 28.581 27.740 -0.566 0.000 1.688 251 C HN 0.697 nan 8.230 nan 0.000 0.467 252 G N 0.666 109.375 108.800 -0.153 0.000 2.719 252 G HA2 0.650 4.609 3.960 -0.002 0.000 0.298 252 G HA3 0.650 4.609 3.960 -0.002 0.000 0.298 252 G C -2.043 172.803 174.900 -0.091 0.000 1.411 252 G CA -0.624 44.414 45.100 -0.104 0.000 0.991 252 G HN 0.756 nan 8.290 nan 0.000 0.509 253 L N 1.738 122.927 121.223 -0.056 0.000 2.259 253 L HA 0.470 4.809 4.340 -0.002 0.000 0.288 253 L C -0.073 176.797 176.870 0.000 0.000 1.051 253 L CA -0.160 54.660 54.840 -0.033 0.000 0.824 253 L CB 1.102 43.157 42.059 -0.006 0.000 1.206 253 L HN 0.328 nan 8.230 nan 0.000 0.429 254 L N 6.027 127.238 121.223 -0.020 0.000 2.295 254 L HA 0.451 4.791 4.340 -0.002 0.000 0.281 254 L C -1.948 174.947 176.870 0.042 0.000 1.018 254 L CA -1.392 53.453 54.840 0.008 0.000 0.841 254 L CB 1.432 43.481 42.059 -0.016 0.000 1.218 254 L HN 0.385 nan 8.230 nan 0.000 0.424 255 P HA 0.180 nan 4.420 nan 0.000 0.212 255 P C -0.009 177.336 177.300 0.075 0.000 1.816 255 P CA -0.130 63.019 63.100 0.082 0.000 0.944 255 P CB -0.138 31.598 31.700 0.060 0.000 1.896 256 I N 0.591 121.230 120.570 0.115 0.000 2.533 256 I HA 0.169 4.338 4.170 -0.002 0.000 0.284 256 I C 1.667 177.794 176.117 0.017 0.000 1.109 256 I CA 0.815 62.166 61.300 0.086 0.000 1.412 256 I CB -0.176 37.891 38.000 0.112 0.000 1.396 256 I HN 0.356 nan 8.210 nan 0.000 0.543 257 G N 5.039 113.795 108.800 -0.074 0.000 2.336 257 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.233 257 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.233 257 G C 0.068 174.852 174.900 -0.194 0.000 1.053 257 G CA 0.336 45.318 45.100 -0.197 0.000 0.625 257 G HN 0.849 nan 8.290 nan 0.000 0.511 258 E N -0.259 119.853 120.200 -0.146 0.000 2.388 258 E HA 0.658 5.007 4.350 -0.002 0.000 0.289 258 E C -0.141 176.433 176.600 -0.044 0.000 0.944 258 E CA -0.263 56.075 56.400 -0.105 0.000 0.792 258 E CB 1.066 30.680 29.700 -0.143 0.000 1.239 258 E HN 1.291 nan 8.360 nan 0.000 0.412 259 A N 2.578 125.375 122.820 -0.037 0.000 2.406 259 A HA 0.595 4.914 4.320 -0.002 0.000 0.243 259 A C 0.279 177.858 177.584 -0.009 0.000 1.082 259 A CA 0.661 52.684 52.037 -0.023 0.000 0.786 259 A CB 1.284 20.262 19.000 -0.038 0.000 1.029 259 A HN 0.715 nan 8.150 nan 0.000 0.495 260 T N -0.901 113.656 114.554 0.004 0.000 2.637 260 T HA 0.515 4.864 4.350 -0.002 0.000 0.303 260 T C -1.970 172.746 174.700 0.026 0.000 1.288 260 T CA -0.296 61.816 62.100 0.019 0.000 1.040 260 T CB 0.583 69.475 68.868 0.041 0.000 1.644 260 T HN 1.207 nan 8.240 nan 0.000 0.480 261 L N 1.950 123.200 121.223 0.045 0.000 2.381 261 L HA 0.771 5.111 4.340 -0.002 0.000 0.274 261 L C -1.071 175.860 176.870 0.101 0.000 0.988 261 L CA -0.543 54.336 54.840 0.065 0.000 0.824 261 L CB 1.829 43.916 42.059 0.047 0.000 1.263 261 L HN 0.420 nan 8.230 nan 0.000 0.410 262 V N 6.221 126.239 119.914 0.173 0.000 2.299 262 V HA 0.153 4.272 4.120 -0.002 0.000 0.255 262 V C 1.418 177.598 176.094 0.144 0.000 1.100 262 V CA -0.237 62.161 62.300 0.163 0.000 0.938 262 V CB 0.326 32.295 31.823 0.244 0.000 1.139 262 V HN 0.917 nan 8.190 nan 0.000 0.490 263 K N 3.650 124.104 120.400 0.089 0.000 2.063 263 K HA -0.112 4.207 4.320 -0.002 0.000 0.208 263 K C 0.741 177.401 176.600 0.100 0.000 1.048 263 K CA 1.808 58.149 56.287 0.091 0.000 0.928 263 K CB 0.311 32.856 32.500 0.075 0.000 0.713 263 K HN 0.790 nan 8.250 nan 0.000 0.442 264 E N -0.671 119.574 120.200 0.074 0.000 2.401 264 E HA 0.065 4.414 4.350 -0.002 0.000 0.283 264 E C -1.842 174.784 176.600 0.043 0.000 1.053 264 E CA -0.605 55.850 56.400 0.092 0.000 0.842 264 E CB 1.311 31.110 29.700 0.165 0.000 1.222 264 E HN 0.191 nan 8.360 nan 0.000 0.429 265 T N 1.123 115.716 114.554 0.065 0.000 2.909 265 T HA 0.742 5.091 4.350 -0.002 0.000 0.299 265 T C -0.686 174.098 174.700 0.140 0.000 1.073 265 T CA -0.946 61.190 62.100 0.061 0.000 0.999 265 T CB 1.566 70.437 68.868 0.004 0.000 1.098 265 T HN 0.467 nan 8.240 nan 0.000 0.477 266 R N 0.704 121.326 120.500 0.204 0.000 2.514 266 R HA 0.603 4.943 4.340 -0.002 0.000 0.296 266 R C 0.499 176.892 176.300 0.154 0.000 1.012 266 R CA -0.472 55.730 56.100 0.170 0.000 0.897 266 R CB 1.753 32.166 30.300 0.189 0.000 1.184 266 R HN 1.292 nan 8.270 nan 0.000 0.440 267 G N 2.196 111.065 108.800 0.114 0.000 2.154 267 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.186 267 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.186 267 G C -0.274 174.738 174.900 0.187 0.000 1.000 267 G CA -0.611 44.571 45.100 0.135 0.000 0.664 267 G HN 0.364 nan 8.290 nan 0.000 0.513 268 L N -0.104 121.202 121.223 0.138 0.000 2.334 268 L HA 0.549 4.888 4.340 -0.002 0.000 0.276 268 L C 1.638 178.515 176.870 0.012 0.000 1.014 268 L CA -0.936 53.983 54.840 0.132 0.000 0.815 268 L CB 1.587 43.719 42.059 0.121 0.000 1.268 268 L HN 0.054 nan 8.230 nan 0.000 0.428 269 K N 2.301 122.667 120.400 -0.057 0.000 2.127 269 K HA -0.144 4.175 4.320 -0.002 0.000 0.208 269 K C -0.163 176.109 176.600 -0.547 0.000 1.047 269 K CA 1.677 57.738 56.287 -0.378 0.000 0.927 269 K CB 0.166 32.313 32.500 -0.587 0.000 0.716 269 K HN 0.420 nan 8.250 nan 0.000 0.450 270 W N 2.304 123.566 121.300 -0.063 0.000 2.413 270 W HA 0.245 4.904 4.660 -0.001 0.000 0.308 270 W C -0.968 175.464 176.519 -0.145 0.000 0.997 270 W CA -1.112 56.171 57.345 -0.103 0.000 1.447 270 W CB 0.673 30.052 29.460 -0.134 0.000 1.263 270 W HN -0.062 nan 8.180 nan 0.000 0.416 271 D N 2.038 122.453 120.400 0.025 0.000 2.255 271 D HA 0.363 5.002 4.640 -0.002 0.000 0.249 271 D C 0.155 176.409 176.300 -0.075 0.000 1.078 271 D CA 0.170 54.160 54.000 -0.017 0.000 0.896 271 D CB 2.727 43.533 40.800 0.010 0.000 1.194 271 D HN 0.120 nan 8.370 nan 0.000 0.429 272 V N -1.181 118.654 119.914 -0.133 0.000 3.074 272 V HA 0.749 4.868 4.120 -0.002 0.000 0.314 272 V C -0.692 175.405 176.094 0.004 0.000 1.117 272 V CA -0.853 61.345 62.300 -0.170 0.000 1.014 272 V CB 2.418 33.892 31.823 -0.581 0.000 1.057 272 V HN 0.385 nan 8.190 nan 0.000 0.438 273 K N 1.122 121.583 120.400 0.101 0.000 2.525 273 K HA 0.485 4.804 4.320 -0.002 0.000 0.254 273 K C -0.893 175.823 176.600 0.194 0.000 0.934 273 K CA -0.857 55.510 56.287 0.134 0.000 0.802 273 K CB 1.633 34.196 32.500 0.104 0.000 1.295 273 K HN 0.809 nan 8.250 nan 0.000 0.433 274 N N 1.147 119.947 118.700 0.167 0.000 2.707 274 N HA -0.228 4.512 4.740 -0.002 0.000 0.253 274 N C -1.299 174.335 175.510 0.206 0.000 0.998 274 N CA 0.921 54.060 53.050 0.148 0.000 0.751 274 N CB -0.623 37.927 38.487 0.105 0.000 0.920 274 N HN 0.566 nan 8.380 nan 0.000 0.539 275 W N 1.640 122.954 121.300 0.022 0.000 2.282 275 W HA 0.383 5.043 4.660 -0.001 0.000 0.322 275 W C -2.328 174.197 176.519 0.009 0.000 1.011 275 W CA -1.816 55.540 57.345 0.018 0.000 1.392 275 W CB 1.076 30.550 29.460 0.024 0.000 1.215 275 W HN 0.001 nan 8.180 nan 0.000 0.394 276 P HA 0.081 nan 4.420 nan 0.000 0.271 276 P C -0.497 176.576 177.300 -0.379 0.000 1.216 276 P CA 0.328 63.301 63.100 -0.211 0.000 0.771 276 P CB 1.328 32.893 31.700 -0.225 0.000 0.864 277 T N 1.384 115.849 114.554 -0.147 0.000 2.881 277 T HA 0.619 4.968 4.350 -0.002 0.000 0.290 277 T C -1.352 173.311 174.700 -0.061 0.000 1.000 277 T CA -0.400 61.635 62.100 -0.108 0.000 0.978 277 T CB 0.354 69.326 68.868 0.172 0.000 0.997 277 T HN 0.282 nan 8.240 nan 0.000 0.443 278 S N 3.147 118.802 115.700 -0.074 0.000 2.548 278 S HA 0.398 4.867 4.470 -0.002 0.000 0.278 278 S C 0.747 175.326 174.600 -0.036 0.000 1.150 278 S CA -0.578 57.593 58.200 -0.048 0.000 0.907 278 S CB 1.348 64.507 63.200 -0.069 0.000 1.108 278 S HN 0.479 nan 8.310 nan 0.000 0.459 279 V N 4.306 124.210 119.914 -0.017 0.000 2.626 279 V HA -0.070 4.049 4.120 -0.002 0.000 0.252 279 V C 2.170 178.252 176.094 -0.021 0.000 1.067 279 V CA 2.018 64.312 62.300 -0.009 0.000 1.081 279 V CB -0.385 31.439 31.823 0.003 0.000 0.686 279 V HN 0.772 nan 8.190 nan 0.000 0.468 280 V N 0.744 120.640 119.914 -0.030 0.000 2.453 280 V HA -0.172 3.947 4.120 -0.002 0.000 0.247 280 V C 2.612 178.680 176.094 -0.043 0.000 1.048 280 V CA 2.275 64.555 62.300 -0.033 0.000 1.049 280 V CB -0.920 30.881 31.823 -0.036 0.000 0.672 280 V HN 0.794 nan 8.190 nan 0.000 0.457 281 T N -2.783 111.736 114.554 -0.059 0.000 3.081 281 T HA 0.273 4.622 4.350 -0.002 0.000 0.255 281 T C 1.633 176.289 174.700 -0.072 0.000 1.113 281 T CA 1.005 63.060 62.100 -0.074 0.000 1.082 281 T CB 0.545 69.350 68.868 -0.105 0.000 0.939 281 T HN 0.922 nan 8.240 nan 0.000 0.506 282 G N 1.869 110.634 108.800 -0.058 0.000 2.176 282 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.253 282 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.253 282 G C 0.293 175.166 174.900 -0.045 0.000 0.979 282 G CA -0.126 44.948 45.100 -0.043 0.000 0.641 282 G HN 0.611 nan 8.290 nan 0.000 0.530 283 R N 0.391 120.832 120.500 -0.098 0.000 2.893 283 R HA 0.457 4.796 4.340 -0.002 0.000 0.243 283 R C -0.499 175.792 176.300 -0.015 0.000 1.481 283 R CA 0.016 56.018 56.100 -0.163 0.000 1.250 283 R CB 0.686 30.715 30.300 -0.451 0.000 1.213 283 R HN 0.147 nan 8.270 nan 0.000 0.609 284 V N 1.124 121.128 119.914 0.151 0.000 2.577 284 V HA 0.115 4.234 4.120 -0.002 0.000 0.303 284 V C 0.025 176.251 176.094 0.220 0.000 1.042 284 V CA -0.794 61.629 62.300 0.205 0.000 0.872 284 V CB 2.111 33.983 31.823 0.081 0.000 0.998 284 V HN 0.491 nan 8.190 nan 0.000 0.423 285 S N 3.868 119.683 115.700 0.193 0.000 2.498 285 S HA 0.339 4.808 4.470 -0.002 0.000 0.314 285 S C 0.333 174.904 174.600 -0.049 0.000 1.141 285 S CA -0.260 57.929 58.200 -0.017 0.000 1.087 285 S CB -0.322 62.779 63.200 -0.166 0.000 1.178 285 S HN 1.015 nan 8.310 nan 0.000 0.533 286 S N 3.587 119.243 115.700 -0.073 0.000 2.621 286 S HA 0.659 5.129 4.470 -0.002 0.000 0.302 286 S C 0.340 174.866 174.600 -0.124 0.000 1.093 286 S CA -0.550 57.601 58.200 -0.081 0.000 1.017 286 S CB 1.322 64.486 63.200 -0.059 0.000 1.077 286 S HN 0.792 nan 8.310 nan 0.000 0.517 287 S N 0.662 116.304 115.700 -0.097 0.000 3.587 287 S HA -0.148 4.321 4.470 -0.002 0.000 0.337 287 S C 0.175 174.750 174.600 -0.042 0.000 1.119 287 S CA 0.737 58.888 58.200 -0.082 0.000 0.976 287 S CB -1.959 61.179 63.200 -0.104 0.000 0.922 287 S HN 0.838 nan 8.310 nan 0.000 0.503 288 N N 1.898 120.581 118.700 -0.028 0.000 2.418 288 N HA 0.650 5.389 4.740 -0.002 0.000 0.283 288 N C 0.117 175.643 175.510 0.027 0.000 1.267 288 N CA -0.304 52.816 53.050 0.117 0.000 0.975 288 N CB 0.816 39.329 38.487 0.044 0.000 1.167 288 N HN 0.709 nan 8.380 nan 0.000 0.581 289 R N -0.747 119.759 120.500 0.010 0.000 2.664 289 R HA 0.269 4.608 4.340 -0.002 0.000 0.266 289 R C -1.252 174.992 176.300 -0.094 0.000 1.046 289 R CA -0.683 55.319 56.100 -0.164 0.000 0.885 289 R CB 0.010 30.275 30.300 -0.058 0.000 1.254 289 R HN 0.301 nan 8.270 nan 0.000 0.465 290 F N 1.677 121.603 119.950 -0.040 0.000 2.484 290 F HA 0.182 4.708 4.527 -0.002 0.000 0.360 290 F C 1.650 177.443 175.800 -0.012 0.000 1.101 290 F CA -0.365 57.624 58.000 -0.017 0.000 1.251 290 F CB 1.673 40.594 39.000 -0.132 0.000 1.132 290 F HN 0.469 nan 8.300 nan 0.000 0.570 291 V N -0.175 119.880 119.914 0.236 0.000 3.485 291 V HA 0.371 4.490 4.120 -0.002 0.000 0.280 291 V C 0.822 176.999 176.094 0.138 0.000 1.495 291 V CA 0.104 62.473 62.300 0.116 0.000 1.018 291 V CB -0.139 31.694 31.823 0.016 0.000 0.818 291 V HN 0.754 nan 8.190 nan 0.000 0.436 292 G N 0.913 109.833 108.800 0.201 0.000 2.365 292 G HA2 0.246 4.205 3.960 -0.002 0.000 0.249 292 G HA3 0.246 4.205 3.960 -0.002 0.000 0.249 292 G C 0.335 175.346 174.900 0.185 0.000 1.288 292 G CA 0.413 45.600 45.100 0.145 0.000 0.887 292 G HN 0.200 nan 8.290 nan 0.000 0.524 293 D N 1.005 121.463 120.400 0.096 0.000 2.126 293 D HA -0.172 4.467 4.640 -0.002 0.000 0.190 293 D C 1.982 178.357 176.300 0.125 0.000 1.001 293 D CA 1.944 56.005 54.000 0.102 0.000 0.841 293 D CB 0.258 41.083 40.800 0.040 0.000 0.949 293 D HN 0.692 nan 8.370 nan 0.000 0.446 294 N N -1.201 117.452 118.700 -0.079 0.000 2.118 294 N HA 0.044 4.783 4.740 -0.002 0.000 0.226 294 N C -0.231 174.715 175.510 -0.940 0.000 1.305 294 N CA -0.068 52.779 53.050 -0.339 0.000 0.890 294 N CB 0.268 38.648 38.487 -0.178 0.000 1.118 294 N HN 0.353 nan 8.380 nan 0.000 0.511 295 C N -1.239 117.581 119.300 -0.801 0.000 3.303 295 C HA 0.747 5.206 4.460 -0.002 0.000 0.340 295 C C -0.949 173.869 174.990 -0.288 0.000 1.274 295 C CA -1.265 57.308 59.018 -0.742 0.000 1.234 295 C CB 1.050 28.559 27.740 -0.384 0.000 1.532 295 C HN 0.323 nan 8.230 nan 0.000 0.483 296 C N 2.458 121.654 119.300 -0.172 0.000 2.547 296 C HA 0.836 5.295 4.460 -0.002 0.000 0.313 296 C C -1.057 174.014 174.990 0.135 0.000 1.191 296 C CA -0.259 58.783 59.018 0.040 0.000 1.474 296 C CB 0.804 28.579 27.740 0.058 0.000 2.081 296 C HN 1.046 nan 8.230 nan 0.000 0.476 297 F N 6.556 126.517 119.950 0.019 0.000 2.444 297 F HA 0.813 5.339 4.527 -0.001 0.000 0.342 297 F C -0.602 175.231 175.800 0.055 0.000 1.121 297 F CA -1.106 56.909 58.000 0.025 0.000 0.997 297 F CB 0.865 39.870 39.000 0.009 0.000 1.130 297 F HN 0.518 nan 8.300 nan 0.000 0.454 298 I N 5.580 125.778 120.570 -0.620 0.000 2.447 298 I HA 0.241 4.410 4.170 -0.002 0.000 0.287 298 I C -1.441 174.247 176.117 -0.715 0.000 1.023 298 I CA -0.670 60.336 61.300 -0.489 0.000 1.083 298 I CB 1.831 39.730 38.000 -0.167 0.000 1.245 298 I HN 0.427 nan 8.210 nan 0.000 0.434 299 D N 5.662 125.719 120.400 -0.572 0.000 2.462 299 D HA 0.344 4.983 4.640 -0.002 0.000 0.245 299 D C -0.551 175.680 176.300 -0.115 0.000 1.122 299 D CA -0.097 53.691 54.000 -0.354 0.000 0.864 299 D CB 1.335 41.998 40.800 -0.227 0.000 1.098 299 D HN 0.572 nan 8.370 nan 0.000 0.541 300 T N 0.246 114.759 114.554 -0.069 0.000 2.918 300 T HA 0.348 4.697 4.350 -0.002 0.000 0.286 300 T C 1.108 175.819 174.700 0.017 0.000 1.026 300 T CA -0.863 61.235 62.100 -0.003 0.000 1.031 300 T CB 2.414 71.287 68.868 0.008 0.000 1.046 300 T HN 0.233 nan 8.240 nan 0.000 0.479 301 K N 0.365 120.786 120.400 0.034 0.000 2.097 301 K HA -0.019 4.300 4.320 -0.002 0.000 0.205 301 K C -0.056 176.566 176.600 0.036 0.000 1.050 301 K CA 1.049 57.357 56.287 0.035 0.000 0.938 301 K CB 0.110 32.631 32.500 0.035 0.000 0.718 301 K HN 0.712 nan 8.250 nan 0.000 0.442 302 D N 0.421 120.846 120.400 0.042 0.000 2.523 302 D HA 0.118 4.757 4.640 -0.002 0.000 0.236 302 D C -1.078 175.264 176.300 0.069 0.000 1.094 302 D CA -0.649 53.383 54.000 0.054 0.000 0.942 302 D CB 1.459 42.291 40.800 0.054 0.000 1.447 302 D HN 0.002 nan 8.370 nan 0.000 0.479 303 D N 0.972 121.428 120.400 0.094 0.000 2.449 303 D HA 0.230 4.869 4.640 -0.002 0.000 0.236 303 D C 0.376 176.748 176.300 0.120 0.000 1.149 303 D CA 0.518 54.570 54.000 0.088 0.000 0.878 303 D CB 0.761 41.618 40.800 0.095 0.000 1.198 303 D HN 0.328 nan 8.370 nan 0.000 0.446 304 I N -2.353 118.234 120.570 0.028 0.000 3.174 304 I HA 0.476 4.646 4.170 -0.002 0.000 0.313 304 I C -0.985 175.065 176.117 -0.112 0.000 1.155 304 I CA -1.158 60.155 61.300 0.022 0.000 0.977 304 I CB 1.919 39.931 38.000 0.021 0.000 1.248 304 I HN -0.020 nan 8.210 nan 0.000 0.453 305 I N 3.611 124.112 120.570 -0.114 0.000 2.385 305 I HA 0.469 4.638 4.170 -0.002 0.000 0.294 305 I C -0.527 175.453 176.117 -0.229 0.000 0.988 305 I CA -0.468 60.706 61.300 -0.209 0.000 1.265 305 I CB 1.400 39.305 38.000 -0.158 0.000 1.388 305 I HN 0.495 nan 8.210 nan 0.000 0.480 306 L N 6.612 127.585 121.223 -0.418 0.000 2.365 306 L HA 0.485 4.824 4.340 -0.002 0.000 0.273 306 L C -0.608 175.961 176.870 -0.502 0.000 1.000 306 L CA -0.251 54.311 54.840 -0.463 0.000 0.819 306 L CB 1.621 43.320 42.059 -0.601 0.000 1.284 306 L HN 0.763 nan 8.230 nan 0.000 0.418 307 N N 3.293 121.836 118.700 -0.262 0.000 2.342 307 N HA 0.651 5.390 4.740 -0.002 0.000 0.293 307 N C -1.866 173.582 175.510 -0.102 0.000 1.026 307 N CA -0.723 52.239 53.050 -0.146 0.000 0.857 307 N CB 2.148 40.581 38.487 -0.090 0.000 1.256 307 N HN 0.278 nan 8.380 nan 0.000 0.484 308 V N 1.613 121.529 119.914 0.003 0.000 2.376 308 V HA 0.258 4.377 4.120 -0.002 0.000 0.287 308 V C 0.116 176.165 176.094 -0.074 0.000 1.015 308 V CA -0.854 61.434 62.300 -0.021 0.000 0.834 308 V CB 0.928 32.862 31.823 0.186 0.000 1.001 308 V HN 0.854 nan 8.190 nan 0.000 0.428 309 E N 5.549 125.643 120.200 -0.176 0.000 2.415 309 E HA 0.293 4.642 4.350 -0.002 0.000 0.263 309 E C -0.539 175.839 176.600 -0.370 0.000 0.995 309 E CA -0.153 56.120 56.400 -0.211 0.000 0.915 309 E CB 0.661 30.235 29.700 -0.211 0.000 0.951 309 E HN 0.734 nan 8.360 nan 0.000 0.449 310 I N 0.802 121.190 120.570 -0.304 0.000 2.740 310 I HA 0.422 4.591 4.170 -0.002 0.000 0.303 310 I C -0.912 175.039 176.117 -0.276 0.000 1.044 310 I CA -1.189 59.883 61.300 -0.380 0.000 1.064 310 I CB 1.594 39.522 38.000 -0.120 0.000 1.249 310 I HN 0.386 nan 8.210 nan 0.000 0.433 311 F N 3.668 123.591 119.950 -0.045 0.000 2.318 311 F HA 0.318 4.844 4.527 -0.002 0.000 0.356 311 F C 1.291 177.100 175.800 0.016 0.000 1.109 311 F CA -0.972 57.016 58.000 -0.020 0.000 1.234 311 F CB 1.235 40.210 39.000 -0.042 0.000 1.545 311 F HN 0.321 nan 8.300 nan 0.000 0.534 312 V N 0.949 120.973 119.914 0.183 0.000 2.311 312 V HA -0.378 3.741 4.120 -0.002 0.000 0.256 312 V C 1.654 177.838 176.094 0.150 0.000 1.077 312 V CA 2.075 64.461 62.300 0.143 0.000 1.067 312 V CB -0.288 31.605 31.823 0.115 0.000 0.659 312 V HN 0.660 nan 8.190 nan 0.000 0.451 313 D N -0.738 119.748 120.400 0.144 0.000 2.378 313 D HA -0.080 4.559 4.640 -0.002 0.000 0.227 313 D C 1.907 178.300 176.300 0.155 0.000 1.012 313 D CA 0.675 54.750 54.000 0.125 0.000 0.905 313 D CB 0.046 40.900 40.800 0.090 0.000 0.895 313 D HN 0.383 nan 8.370 nan 0.000 0.532 314 K N -0.214 120.306 120.400 0.200 0.000 2.348 314 K HA 0.116 4.435 4.320 -0.002 0.000 0.194 314 K C 1.617 178.431 176.600 0.357 0.000 1.052 314 K CA -0.214 56.228 56.287 0.259 0.000 1.004 314 K CB -0.004 32.648 32.500 0.253 0.000 0.873 314 K HN -0.077 nan 8.250 nan 0.000 0.523 315 L N 1.487 122.887 121.223 0.295 0.000 1.990 315 L HA -0.140 4.199 4.340 -0.002 0.000 0.213 315 L C 2.024 179.131 176.870 0.395 0.000 1.072 315 L CA 1.490 56.547 54.840 0.361 0.000 0.755 315 L CB -0.777 41.437 42.059 0.258 0.000 0.889 315 L HN 0.219 nan 8.230 nan 0.000 0.432 316 I N -0.337 120.393 120.570 0.267 0.000 2.182 316 I HA -0.422 3.747 4.170 -0.002 0.000 0.248 316 I C 1.771 178.000 176.117 0.187 0.000 1.073 316 I CA 1.878 63.301 61.300 0.204 0.000 1.335 316 I CB -0.195 37.895 38.000 0.151 0.000 1.031 316 I HN 0.400 nan 8.210 nan 0.000 0.420 317 D N -0.014 120.502 120.400 0.192 0.000 2.350 317 D HA -0.124 4.515 4.640 -0.002 0.000 0.216 317 D C 1.342 177.513 176.300 -0.214 0.000 0.968 317 D CA 1.231 55.211 54.000 -0.034 0.000 0.894 317 D CB -0.025 40.680 40.800 -0.158 0.000 0.909 317 D HN 0.447 nan 8.370 nan 0.000 0.520 318 F N -0.047 119.996 119.950 0.155 0.000 2.682 318 F HA 0.262 4.788 4.527 -0.001 0.000 0.308 318 F C 1.074 176.909 175.800 0.059 0.000 1.093 318 F CA -0.194 57.879 58.000 0.123 0.000 1.244 318 F CB 0.311 39.449 39.000 0.231 0.000 1.052 318 F HN -0.245 nan 8.300 nan 0.000 0.573 319 L N 0.000 121.365 121.223 0.236 0.000 2.949 319 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 319 L CA 0.000 54.952 54.840 0.186 0.000 0.813 319 L CB 0.000 42.152 42.059 0.154 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502