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 2a1f_1_F DATA FIRST_RESID 2 DATA SEQUENCE SQPIYKRILL KLSGEALQGE DGLGIDPAIL DRMAVEIKEL VEMGVEVSVV DATA SEQUENCE LGGGNLFRGA KLAKAGMNRV VGDHMGMLAT VMNGLAMRDS LFRADVNAKL DATA SEQUENCE MSAFQLNGIC DTYNWSEAIK MLREKRVVIF SAGTGNPFFT TDSTACLRGI DATA SEQUENCE EIEADVVLKA TKVDGVYDCX XXXXXXAKLY KNLSYAEVID KELKVMDLSA DATA SEQUENCE FTLARDHGMP IRVFNMGKPG ALRQVVTGTE EGTTICEGHH H 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.584 174.600 -0.026 0.000 1.055 2 S CA 0.000 58.186 58.200 -0.024 0.000 1.107 2 S CB 0.000 63.186 63.200 -0.024 0.000 0.593 3 Q N 1.107 120.886 119.800 -0.035 0.000 2.399 3 Q HA 0.679 5.019 4.340 -0.000 0.000 0.276 3 Q C -2.786 173.181 176.000 -0.054 0.000 1.098 3 Q CA -2.663 53.119 55.803 -0.035 0.000 0.827 3 Q CB 2.242 30.961 28.738 -0.032 0.000 1.386 3 Q HN 0.552 nan 8.270 nan 0.000 0.443 4 P HA 0.063 nan 4.420 nan 0.000 0.271 4 P C 0.043 177.267 177.300 -0.127 0.000 1.216 4 P CA 0.310 63.373 63.100 -0.061 0.000 0.771 4 P CB 0.341 32.039 31.700 -0.003 0.000 0.864 5 I N -0.940 119.463 120.570 -0.279 0.000 3.793 5 I HA 0.203 4.373 4.170 -0.000 0.000 0.315 5 I C -0.193 175.628 176.117 -0.494 0.000 1.275 5 I CA -0.081 60.969 61.300 -0.417 0.000 1.214 5 I CB -0.503 37.167 38.000 -0.550 0.000 1.018 5 I HN 0.082 nan 8.210 nan 0.000 0.439 6 Y N 0.939 121.232 120.300 -0.011 0.000 2.446 6 Y HA 0.478 5.028 4.550 -0.000 0.000 0.345 6 Y C 1.008 176.909 175.900 0.002 0.000 0.984 6 Y CA -1.077 57.021 58.100 -0.003 0.000 1.058 6 Y CB 1.759 40.215 38.460 -0.006 0.000 1.220 6 Y HN -0.236 nan 8.280 nan 0.000 0.455 7 K N 1.280 121.787 120.400 0.178 0.000 2.098 7 K HA 0.079 4.398 4.320 -0.000 0.000 0.203 7 K C 0.407 177.066 176.600 0.098 0.000 1.051 7 K CA 0.767 57.118 56.287 0.106 0.000 0.957 7 K CB 0.471 33.019 32.500 0.079 0.000 0.738 7 K HN 0.547 nan 8.250 nan 0.000 0.447 8 R N 1.177 121.738 120.500 0.102 0.000 2.533 8 R HA 0.310 4.650 4.340 -0.000 0.000 0.288 8 R C -1.331 174.978 176.300 0.016 0.000 1.039 8 R CA -0.394 55.743 56.100 0.063 0.000 0.909 8 R CB 1.108 31.447 30.300 0.064 0.000 1.195 8 R HN 0.090 nan 8.270 nan 0.000 0.438 9 I N 1.073 121.640 120.570 -0.006 0.000 2.846 9 I HA 0.599 4.769 4.170 -0.000 0.000 0.307 9 I C -1.570 174.542 176.117 -0.008 0.000 1.053 9 I CA -1.303 59.949 61.300 -0.079 0.000 1.050 9 I CB 2.271 40.196 38.000 -0.126 0.000 1.239 9 I HN 0.564 nan 8.210 nan 0.000 0.439 10 L N 4.686 125.901 121.223 -0.014 0.000 2.342 10 L HA 0.510 4.850 4.340 -0.000 0.000 0.276 10 L C -1.302 175.597 176.870 0.047 0.000 0.997 10 L CA -0.846 54.025 54.840 0.052 0.000 0.838 10 L CB 1.553 43.661 42.059 0.082 0.000 1.224 10 L HN 0.681 nan 8.230 nan 0.000 0.416 11 L N 5.940 127.204 121.223 0.068 0.000 2.261 11 L HA 0.385 4.725 4.340 -0.000 0.000 0.289 11 L C -0.337 176.595 176.870 0.102 0.000 1.059 11 L CA 0.183 55.083 54.840 0.100 0.000 0.816 11 L CB 0.522 42.641 42.059 0.100 0.000 1.191 11 L HN 0.482 nan 8.230 nan 0.000 0.431 12 K N 6.877 127.343 120.400 0.110 0.000 2.253 12 K HA 0.394 4.714 4.320 -0.000 0.000 0.277 12 K C -1.574 175.065 176.600 0.065 0.000 1.053 12 K CA -0.384 55.953 56.287 0.084 0.000 0.892 12 K CB 0.388 32.934 32.500 0.077 0.000 1.102 12 K HN 0.710 nan 8.250 nan 0.000 0.469 13 L N 3.355 124.607 121.223 0.049 0.000 2.333 13 L HA 0.276 4.616 4.340 -0.000 0.000 0.280 13 L C 0.581 177.464 176.870 0.022 0.000 1.004 13 L CA -0.917 53.938 54.840 0.024 0.000 0.820 13 L CB 1.801 43.877 42.059 0.029 0.000 1.247 13 L HN 0.657 nan 8.230 nan 0.000 0.416 14 S N 1.261 116.966 115.700 0.008 0.000 2.579 14 S HA 0.164 4.634 4.470 -0.000 0.000 0.275 14 S C 1.339 175.949 174.600 0.017 0.000 1.345 14 S CA -0.067 58.141 58.200 0.013 0.000 1.031 14 S CB 1.495 64.697 63.200 0.003 0.000 0.892 14 S HN 0.802 nan 8.310 nan 0.000 0.529 15 G N 1.258 110.074 108.800 0.025 0.000 2.469 15 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.220 15 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.220 15 G C 0.994 175.905 174.900 0.019 0.000 1.136 15 G CA 0.904 46.022 45.100 0.029 0.000 0.759 15 G HN 0.825 nan 8.290 nan 0.000 0.562 16 E N 0.624 120.831 120.200 0.011 0.000 2.401 16 E HA 0.154 4.504 4.350 -0.000 0.000 0.199 16 E C 2.544 179.144 176.600 -0.000 0.000 1.023 16 E CA 0.667 57.070 56.400 0.004 0.000 0.859 16 E CB -0.204 29.494 29.700 -0.003 0.000 0.780 16 E HN 0.431 nan 8.360 nan 0.000 0.523 17 A N 0.421 123.241 122.820 -0.001 0.000 2.067 17 A HA -0.080 4.240 4.320 -0.000 0.000 0.219 17 A C 1.886 179.473 177.584 0.005 0.000 1.158 17 A CA 0.789 52.823 52.037 -0.005 0.000 0.661 17 A CB -0.287 18.707 19.000 -0.011 0.000 0.801 17 A HN 0.230 nan 8.150 nan 0.000 0.452 18 L N -1.079 120.151 121.223 0.012 0.000 2.446 18 L HA 0.044 4.384 4.340 -0.000 0.000 0.219 18 L C 1.218 178.097 176.870 0.015 0.000 1.116 18 L CA -0.058 54.792 54.840 0.016 0.000 0.844 18 L CB -0.579 41.492 42.059 0.021 0.000 0.970 18 L HN 0.435 nan 8.230 nan 0.000 0.457 19 Q N 1.255 121.062 119.800 0.012 0.000 2.304 19 Q HA 0.112 4.452 4.340 -0.000 0.000 0.301 19 Q C 0.510 176.516 176.000 0.009 0.000 1.063 19 Q CA 0.030 55.840 55.803 0.011 0.000 0.947 19 Q CB 0.951 29.693 28.738 0.007 0.000 1.201 19 Q HN 0.284 nan 8.270 nan 0.000 0.389 20 G N 1.871 110.676 108.800 0.010 0.000 2.503 20 G HA2 0.040 4.000 3.960 -0.000 0.000 0.257 20 G HA3 0.040 4.000 3.960 -0.000 0.000 0.257 20 G C 0.527 175.431 174.900 0.006 0.000 1.214 20 G CA -0.140 44.965 45.100 0.009 0.000 0.839 20 G HN 0.904 nan 8.290 nan 0.000 0.559 21 E N 0.735 120.938 120.200 0.005 0.000 2.233 21 E HA -0.235 4.115 4.350 -0.000 0.000 0.199 21 E C 1.158 177.760 176.600 0.002 0.000 1.004 21 E CA 1.992 58.394 56.400 0.003 0.000 0.819 21 E CB -0.219 29.483 29.700 0.003 0.000 0.738 21 E HN 0.535 nan 8.360 nan 0.000 0.478 22 D N 0.039 120.441 120.400 0.004 0.000 2.221 22 D HA -0.004 4.636 4.640 -0.000 0.000 0.204 22 D C 1.484 177.786 176.300 0.002 0.000 0.982 22 D CA 2.055 56.057 54.000 0.003 0.000 0.857 22 D CB -0.209 40.594 40.800 0.006 0.000 0.934 22 D HN 0.492 nan 8.370 nan 0.000 0.475 23 G N -1.297 107.505 108.800 0.002 0.000 2.211 23 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.201 23 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.201 23 G C 0.004 174.905 174.900 0.002 0.000 0.997 23 G CA -0.197 44.903 45.100 -0.000 0.000 0.652 23 G HN 0.281 nan 8.290 nan 0.000 0.500 24 L N -0.365 120.863 121.223 0.007 0.000 2.371 24 L HA 0.721 5.061 4.340 -0.000 0.000 0.262 24 L C 1.297 178.178 176.870 0.018 0.000 1.006 24 L CA -0.240 54.607 54.840 0.012 0.000 0.818 24 L CB 1.815 43.882 42.059 0.013 0.000 1.354 24 L HN 1.183 nan 8.230 nan 0.000 0.415 25 G N 1.877 110.692 108.800 0.025 0.000 2.547 25 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.271 25 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.271 25 G C -0.612 174.303 174.900 0.025 0.000 1.209 25 G CA -0.117 45.000 45.100 0.029 0.000 0.959 25 G HN 0.529 nan 8.290 nan 0.000 0.563 26 I N 1.172 121.757 120.570 0.024 0.000 2.410 26 I HA 0.307 4.477 4.170 -0.000 0.000 0.286 26 I C -0.868 175.261 176.117 0.020 0.000 1.009 26 I CA -0.534 60.779 61.300 0.023 0.000 1.111 26 I CB 1.914 39.929 38.000 0.025 0.000 1.262 26 I HN 0.489 nan 8.210 nan 0.000 0.443 27 D N 8.905 129.316 120.400 0.018 0.000 2.347 27 D HA 0.230 4.870 4.640 -0.000 0.000 0.235 27 D C -1.807 174.505 176.300 0.019 0.000 1.149 27 D CA -2.021 51.989 54.000 0.017 0.000 0.850 27 D CB 2.067 42.876 40.800 0.015 0.000 1.061 27 D HN 0.176 nan 8.370 nan 0.000 0.487 28 P HA -0.110 nan 4.420 nan 0.000 0.216 28 P C 1.032 178.344 177.300 0.021 0.000 1.150 28 P CA 1.243 64.356 63.100 0.021 0.000 0.837 28 P CB 0.226 31.939 31.700 0.021 0.000 0.786 29 A N -0.502 122.329 122.820 0.018 0.000 1.883 29 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 29 A C 2.245 179.840 177.584 0.019 0.000 1.186 29 A CA 1.620 53.667 52.037 0.017 0.000 0.624 29 A CB -1.639 17.370 19.000 0.015 0.000 0.822 29 A HN 0.119 nan 8.150 nan 0.000 0.444 30 I N -1.009 119.572 120.570 0.018 0.000 2.226 30 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 30 I C 2.431 178.561 176.117 0.022 0.000 1.100 30 I CA 1.158 62.470 61.300 0.019 0.000 1.374 30 I CB -0.269 37.741 38.000 0.017 0.000 1.057 30 I HN 0.382 nan 8.210 nan 0.000 0.413 31 L N 0.889 122.125 121.223 0.023 0.000 2.046 31 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 31 L C 1.825 178.711 176.870 0.026 0.000 1.077 31 L CA 2.067 56.922 54.840 0.025 0.000 0.747 31 L CB -0.732 41.343 42.059 0.026 0.000 0.896 31 L HN 0.168 nan 8.230 nan 0.000 0.432 32 D N -1.119 119.296 120.400 0.025 0.000 2.224 32 D HA -0.126 4.514 4.640 -0.000 0.000 0.205 32 D C 2.218 178.531 176.300 0.021 0.000 0.965 32 D CA 0.419 54.433 54.000 0.023 0.000 0.852 32 D CB -0.212 40.601 40.800 0.022 0.000 0.947 32 D HN 0.220 nan 8.370 nan 0.000 0.494 33 R N 0.550 121.064 120.500 0.023 0.000 2.073 33 R HA -0.048 4.292 4.340 -0.000 0.000 0.234 33 R C 2.055 178.373 176.300 0.030 0.000 1.134 33 R CA 0.898 57.013 56.100 0.024 0.000 0.952 33 R CB -0.518 29.797 30.300 0.025 0.000 0.850 33 R HN 0.228 nan 8.270 nan 0.000 0.433 34 M N -0.044 119.575 119.600 0.032 0.000 2.149 34 M HA -0.154 4.326 4.480 -0.000 0.000 0.261 34 M C 2.350 178.670 176.300 0.034 0.000 1.064 34 M CA 1.961 57.285 55.300 0.039 0.000 1.102 34 M CB -0.237 32.386 32.600 0.038 0.000 1.369 34 M HN 0.259 nan 8.290 nan 0.000 0.408 35 A N -0.637 122.199 122.820 0.027 0.000 1.930 35 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 35 A C 2.159 179.752 177.584 0.016 0.000 1.175 35 A CA 1.359 53.408 52.037 0.021 0.000 0.627 35 A CB -0.833 18.179 19.000 0.021 0.000 0.815 35 A HN 0.304 nan 8.150 nan 0.000 0.443 36 V N 0.092 120.016 119.914 0.016 0.000 2.358 36 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 36 V C 2.402 178.507 176.094 0.018 0.000 1.047 36 V CA 2.232 64.539 62.300 0.012 0.000 1.035 36 V CB -0.750 31.080 31.823 0.012 0.000 0.658 36 V HN 0.627 nan 8.190 nan 0.000 0.452 37 E N -0.219 119.998 120.200 0.028 0.000 2.077 37 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 37 E C 2.182 178.802 176.600 0.033 0.000 0.989 37 E CA 1.420 57.842 56.400 0.036 0.000 0.800 37 E CB -0.166 29.566 29.700 0.054 0.000 0.746 37 E HN 0.556 nan 8.360 nan 0.000 0.452 38 I N 1.136 121.724 120.570 0.031 0.000 2.202 38 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 38 I C 2.573 178.699 176.117 0.015 0.000 1.091 38 I CA 1.046 62.361 61.300 0.025 0.000 1.368 38 I CB -0.150 37.864 38.000 0.023 0.000 1.058 38 I HN 0.006 nan 8.210 nan 0.000 0.410 39 K N 1.340 121.746 120.400 0.009 0.000 2.074 39 K HA -0.278 4.042 4.320 -0.000 0.000 0.209 39 K C 2.051 178.654 176.600 0.004 0.000 1.048 39 K CA 2.178 58.466 56.287 0.001 0.000 0.926 39 K CB -0.162 32.335 32.500 -0.006 0.000 0.713 39 K HN 0.510 nan 8.250 nan 0.000 0.444 40 E N 0.667 120.872 120.200 0.008 0.000 2.204 40 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 40 E C 1.986 178.593 176.600 0.011 0.000 0.989 40 E CA 0.845 57.250 56.400 0.008 0.000 0.824 40 E CB -0.251 29.455 29.700 0.010 0.000 0.756 40 E HN 0.360 nan 8.360 nan 0.000 0.477 41 L N 0.917 122.149 121.223 0.016 0.000 2.056 41 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 41 L C 2.622 179.502 176.870 0.017 0.000 1.078 41 L CA 0.789 55.641 54.840 0.019 0.000 0.749 41 L CB -0.411 41.663 42.059 0.025 0.000 0.901 41 L HN 0.089 nan 8.230 nan 0.000 0.433 42 V N 0.079 120.000 119.914 0.012 0.000 2.343 42 V HA -0.268 3.851 4.120 -0.000 0.000 0.247 42 V C 2.309 178.406 176.094 0.006 0.000 1.051 42 V CA 1.772 64.077 62.300 0.008 0.000 1.036 42 V CB -0.542 31.282 31.823 0.003 0.000 0.654 42 V HN 0.465 nan 8.190 nan 0.000 0.451 43 E N -0.480 119.721 120.200 0.003 0.000 2.265 43 E HA -0.179 4.171 4.350 -0.000 0.000 0.196 43 E C 1.954 178.556 176.600 0.002 0.000 0.996 43 E CA 1.088 57.488 56.400 0.000 0.000 0.832 43 E CB -0.177 29.522 29.700 -0.002 0.000 0.756 43 E HN 0.547 nan 8.360 nan 0.000 0.491 44 M N -0.813 118.791 119.600 0.006 0.000 2.561 44 M HA 0.088 4.568 4.480 -0.000 0.000 0.238 44 M C 1.070 177.376 176.300 0.009 0.000 1.131 44 M CA 0.515 55.819 55.300 0.006 0.000 1.046 44 M CB 0.768 33.373 32.600 0.007 0.000 1.532 44 M HN 0.293 nan 8.290 nan 0.000 0.497 45 G N 0.338 109.145 108.800 0.011 0.000 2.176 45 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.253 45 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.253 45 G C 0.070 174.984 174.900 0.024 0.000 0.979 45 G CA -0.162 44.947 45.100 0.014 0.000 0.641 45 G HN 0.303 nan 8.290 nan 0.000 0.530 46 V N 1.193 121.126 119.914 0.030 0.000 2.572 46 V HA 0.301 4.421 4.120 -0.000 0.000 0.291 46 V C 0.772 176.887 176.094 0.035 0.000 1.039 46 V CA 0.008 62.335 62.300 0.045 0.000 1.055 46 V CB 1.301 33.157 31.823 0.056 0.000 0.969 46 V HN 0.410 nan 8.190 nan 0.000 0.482 47 E N 3.422 123.646 120.200 0.040 0.000 2.180 47 E HA 0.339 4.689 4.350 -0.000 0.000 0.283 47 E C -0.881 175.739 176.600 0.032 0.000 1.061 47 E CA -0.259 56.161 56.400 0.033 0.000 0.861 47 E CB 1.292 31.016 29.700 0.040 0.000 1.056 47 E HN 0.512 nan 8.360 nan 0.000 0.407 48 V N 3.419 123.344 119.914 0.018 0.000 2.370 48 V HA 0.289 4.409 4.120 -0.000 0.000 0.283 48 V C 0.072 176.161 176.094 -0.009 0.000 1.023 48 V CA -0.657 61.650 62.300 0.011 0.000 0.857 48 V CB 1.316 33.143 31.823 0.007 0.000 0.985 48 V HN 0.706 nan 8.190 nan 0.000 0.443 49 S N 4.064 119.770 115.700 0.010 0.000 2.607 49 S HA 0.907 5.377 4.470 -0.000 0.000 0.303 49 S C -0.889 173.706 174.600 -0.009 0.000 1.086 49 S CA -0.758 57.421 58.200 -0.035 0.000 0.995 49 S CB 2.170 65.450 63.200 0.133 0.000 1.084 49 S HN 0.439 nan 8.310 nan 0.000 0.507 50 V N 1.460 121.324 119.914 -0.084 0.000 2.686 50 V HA 0.558 4.678 4.120 -0.000 0.000 0.306 50 V C -0.960 175.162 176.094 0.047 0.000 1.065 50 V CA -0.702 61.593 62.300 -0.008 0.000 0.894 50 V CB 1.909 33.712 31.823 -0.033 0.000 1.004 50 V HN 0.851 nan 8.190 nan 0.000 0.424 51 V N 5.929 125.906 119.914 0.104 0.000 2.409 51 V HA 0.518 4.638 4.120 -0.000 0.000 0.291 51 V C -0.371 175.764 176.094 0.068 0.000 1.020 51 V CA -0.393 61.978 62.300 0.118 0.000 0.848 51 V CB 1.659 33.557 31.823 0.125 0.000 0.990 51 V HN 0.645 nan 8.190 nan 0.000 0.430 52 L N 4.259 125.514 121.223 0.053 0.000 2.317 52 L HA 0.734 5.074 4.340 -0.000 0.000 0.281 52 L C 0.959 177.853 176.870 0.041 0.000 1.024 52 L CA -0.311 54.553 54.840 0.040 0.000 0.810 52 L CB 1.773 43.850 42.059 0.031 0.000 1.240 52 L HN 0.735 nan 8.230 nan 0.000 0.427 53 G N 0.760 109.585 108.800 0.041 0.000 2.543 53 G HA2 0.447 4.407 3.960 -0.000 0.000 0.290 53 G HA3 0.447 4.407 3.960 -0.000 0.000 0.290 53 G C 0.548 175.480 174.900 0.054 0.000 1.310 53 G CA 0.127 45.256 45.100 0.047 0.000 1.025 53 G HN 0.768 nan 8.290 nan 0.000 0.502 54 G N -1.793 107.049 108.800 0.070 0.000 3.528 54 G HA2 0.354 4.314 3.960 -0.000 0.000 0.266 54 G HA3 0.354 4.314 3.960 -0.000 0.000 0.266 54 G C 1.117 176.077 174.900 0.099 0.000 1.004 54 G CA 0.973 46.127 45.100 0.090 0.000 0.853 54 G HN 0.966 nan 8.290 nan 0.000 0.501 55 G N 1.775 110.614 108.800 0.065 0.000 2.679 55 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.212 55 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.212 55 G C 1.495 176.408 174.900 0.022 0.000 1.137 55 G CA 0.983 46.104 45.100 0.034 0.000 0.787 55 G HN 0.489 nan 8.290 nan 0.000 0.534 56 N N 0.553 119.274 118.700 0.036 0.000 2.457 56 N HA 0.008 4.748 4.740 -0.000 0.000 0.180 56 N C 1.742 177.281 175.510 0.049 0.000 1.050 56 N CA 0.573 53.642 53.050 0.031 0.000 0.906 56 N CB -0.185 38.319 38.487 0.029 0.000 0.968 56 N HN 0.396 nan 8.380 nan 0.000 0.445 57 L N -2.186 119.088 121.223 0.083 0.000 2.609 57 L HA 0.375 4.715 4.340 -0.000 0.000 0.230 57 L C -0.487 176.509 176.870 0.211 0.000 1.064 57 L CA -0.057 54.853 54.840 0.118 0.000 0.873 57 L CB 0.447 42.574 42.059 0.113 0.000 1.139 57 L HN -0.020 nan 8.230 nan 0.000 0.490 58 F N 0.858 120.817 119.950 0.017 0.000 2.689 58 F HA 0.515 5.042 4.527 -0.000 0.000 0.332 58 F C -1.035 174.773 175.800 0.013 0.000 1.209 58 F CA -0.759 57.250 58.000 0.016 0.000 1.028 58 F CB 1.068 40.080 39.000 0.020 0.000 1.291 58 F HN -0.291 nan 8.300 nan 0.000 0.500 59 R N 3.187 123.266 120.500 -0.702 0.000 2.393 59 R HA 0.497 4.837 4.340 -0.000 0.000 0.315 59 R C 0.567 176.281 176.300 -0.977 0.000 0.952 59 R CA -0.494 55.215 56.100 -0.653 0.000 0.842 59 R CB 1.508 31.634 30.300 -0.290 0.000 1.163 59 R HN 0.874 nan 8.270 nan 0.000 0.450 60 G N 1.134 109.424 108.800 -0.850 0.000 3.314 60 G HA2 0.106 4.066 3.960 -0.000 0.000 0.238 60 G HA3 0.106 4.066 3.960 -0.000 0.000 0.238 60 G C 1.039 175.820 174.900 -0.199 0.000 1.184 60 G CA 0.487 45.251 45.100 -0.559 0.000 0.806 60 G HN 0.602 nan 8.290 nan 0.000 0.536 61 A N 1.497 124.203 122.820 -0.190 0.000 1.858 61 A HA -0.002 4.318 4.320 -0.000 0.000 0.216 61 A C 2.271 179.818 177.584 -0.062 0.000 1.190 61 A CA 1.765 53.744 52.037 -0.096 0.000 0.617 61 A CB -0.271 18.675 19.000 -0.089 0.000 0.827 61 A HN 0.349 nan 8.150 nan 0.000 0.443 62 K N -0.368 119.991 120.400 -0.068 0.000 2.009 62 K HA -0.062 4.258 4.320 -0.000 0.000 0.210 62 K C 1.882 178.479 176.600 -0.006 0.000 1.049 62 K CA 1.582 57.849 56.287 -0.032 0.000 0.929 62 K CB -0.458 32.024 32.500 -0.030 0.000 0.714 62 K HN 0.431 nan 8.250 nan 0.000 0.440 63 L N 0.498 121.727 121.223 0.011 0.000 2.079 63 L HA -0.225 4.114 4.340 -0.000 0.000 0.210 63 L C 2.525 179.420 176.870 0.041 0.000 1.081 63 L CA 1.145 56.016 54.840 0.051 0.000 0.752 63 L CB -0.530 41.604 42.059 0.124 0.000 0.896 63 L HN 0.270 nan 8.230 nan 0.000 0.433 64 A N -0.117 122.720 122.820 0.028 0.000 1.898 64 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 64 A C 2.295 179.887 177.584 0.013 0.000 1.181 64 A CA 1.792 53.843 52.037 0.024 0.000 0.620 64 A CB -0.350 18.659 19.000 0.015 0.000 0.819 64 A HN 0.201 nan 8.150 nan 0.000 0.442 65 K N 0.380 120.782 120.400 0.004 0.000 2.211 65 K HA 0.099 4.419 4.320 -0.000 0.000 0.203 65 K C 1.689 178.293 176.600 0.006 0.000 1.050 65 K CA 1.350 57.638 56.287 0.002 0.000 0.945 65 K CB -0.516 31.982 32.500 -0.005 0.000 0.732 65 K HN 0.325 nan 8.250 nan 0.000 0.451 66 A N -0.855 121.972 122.820 0.010 0.000 2.167 66 A HA 0.251 4.571 4.320 -0.000 0.000 0.214 66 A C 1.432 179.025 177.584 0.015 0.000 1.151 66 A CA 1.020 53.065 52.037 0.013 0.000 0.735 66 A CB -0.415 18.596 19.000 0.017 0.000 0.802 66 A HN 0.503 nan 8.150 nan 0.000 0.467 67 G N -1.835 106.975 108.800 0.017 0.000 2.192 67 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.193 67 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.193 67 G C 0.275 175.187 174.900 0.021 0.000 0.999 67 G CA 0.027 45.138 45.100 0.017 0.000 0.659 67 G HN 0.687 nan 8.290 nan 0.000 0.503 68 M N 1.637 121.254 119.600 0.028 0.000 2.284 68 M HA 0.225 4.705 4.480 -0.000 0.000 0.351 68 M C 0.628 176.943 176.300 0.025 0.000 1.443 68 M CA 0.068 55.387 55.300 0.031 0.000 1.031 68 M CB 0.044 32.676 32.600 0.053 0.000 1.893 68 M HN 0.334 nan 8.290 nan 0.000 0.456 69 N N 2.740 121.448 118.700 0.013 0.000 2.412 69 N HA -0.086 4.654 4.740 -0.000 0.000 0.258 69 N C 0.808 176.308 175.510 -0.015 0.000 1.236 69 N CA -0.065 52.988 53.050 0.005 0.000 0.882 69 N CB 0.698 39.181 38.487 -0.007 0.000 1.066 69 N HN 0.675 nan 8.380 nan 0.000 0.465 70 R N 3.248 123.750 120.500 0.004 0.000 2.148 70 R HA -0.057 4.283 4.340 -0.000 0.000 0.227 70 R C 1.159 177.325 176.300 -0.223 0.000 1.103 70 R CA 1.283 57.369 56.100 -0.024 0.000 0.983 70 R CB -0.482 29.887 30.300 0.115 0.000 0.874 70 R HN 0.559 nan 8.270 nan 0.000 0.451 71 V N -0.155 119.572 119.914 -0.312 0.000 2.287 71 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 71 V C 2.271 178.024 176.094 -0.569 0.000 1.053 71 V CA 1.985 63.952 62.300 -0.555 0.000 1.027 71 V CB -0.484 31.098 31.823 -0.401 0.000 0.646 71 V HN 0.221 nan 8.190 nan 0.000 0.447 72 V N 0.876 120.618 119.914 -0.287 0.000 2.343 72 V HA -0.182 3.938 4.120 -0.000 0.000 0.247 72 V C 2.670 178.695 176.094 -0.115 0.000 1.051 72 V CA 2.171 64.377 62.300 -0.156 0.000 1.036 72 V CB -1.527 30.264 31.823 -0.054 0.000 0.654 72 V HN 0.615 nan 8.190 nan 0.000 0.451 73 G N -0.250 108.514 108.800 -0.061 0.000 2.440 73 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.218 73 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.218 73 G C 1.238 176.164 174.900 0.044 0.000 1.154 73 G CA 1.143 46.284 45.100 0.068 0.000 0.767 73 G HN 0.504 nan 8.290 nan 0.000 0.552 74 D N -0.139 120.197 120.400 -0.106 0.000 2.144 74 D HA -0.025 4.615 4.640 -0.000 0.000 0.200 74 D C 2.083 178.385 176.300 0.003 0.000 0.978 74 D CA 0.722 54.664 54.000 -0.096 0.000 0.833 74 D CB -0.410 40.225 40.800 -0.275 0.000 0.961 74 D HN 0.562 nan 8.370 nan 0.000 0.470 75 H N -0.393 118.641 119.070 -0.060 0.000 2.353 75 H HA -0.006 4.550 4.556 -0.000 0.000 0.300 75 H C 2.181 177.470 175.328 -0.066 0.000 1.090 75 H CA 0.719 56.741 56.048 -0.043 0.000 1.327 75 H CB 0.100 29.803 29.762 -0.098 0.000 1.383 75 H HN 0.077 nan 8.280 nan 0.000 0.508 76 M N -0.117 119.453 119.600 -0.049 0.000 2.086 76 M HA -0.114 4.366 4.480 -0.000 0.000 0.261 76 M C 2.778 178.972 176.300 -0.178 0.000 1.067 76 M CA 1.550 56.675 55.300 -0.291 0.000 1.116 76 M CB -0.300 31.816 32.600 -0.806 0.000 1.348 76 M HN 0.387 nan 8.290 nan 0.000 0.407 77 G N 0.196 108.999 108.800 0.004 0.000 2.440 77 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 77 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 77 G C 1.523 176.499 174.900 0.127 0.000 1.154 77 G CA 0.875 46.077 45.100 0.169 0.000 0.767 77 G HN 0.358 nan 8.290 nan 0.000 0.552 78 M N -0.149 119.540 119.600 0.147 0.000 2.159 78 M HA 0.054 4.534 4.480 -0.000 0.000 0.263 78 M C 2.545 178.955 176.300 0.183 0.000 1.063 78 M CA 1.020 56.426 55.300 0.176 0.000 1.110 78 M CB -0.344 32.450 32.600 0.322 0.000 1.374 78 M HN 0.158 nan 8.290 nan 0.000 0.411 79 L N -0.373 120.967 121.223 0.195 0.000 2.056 79 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 79 L C 2.835 179.758 176.870 0.089 0.000 1.078 79 L CA 1.085 56.023 54.840 0.163 0.000 0.749 79 L CB -0.941 41.162 42.059 0.073 0.000 0.901 79 L HN 0.288 nan 8.230 nan 0.000 0.433 80 A N 0.318 123.177 122.820 0.065 0.000 1.940 80 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 80 A C 2.465 180.091 177.584 0.069 0.000 1.176 80 A CA 2.389 54.470 52.037 0.073 0.000 0.631 80 A CB -1.058 18.011 19.000 0.114 0.000 0.814 80 A HN 0.552 nan 8.150 nan 0.000 0.446 81 T N -2.668 111.926 114.554 0.066 0.000 2.867 81 T HA -0.085 4.265 4.350 -0.000 0.000 0.268 81 T C 1.653 176.369 174.700 0.027 0.000 1.057 81 T CA 1.482 63.608 62.100 0.043 0.000 1.136 81 T CB -0.713 68.173 68.868 0.030 0.000 0.874 81 T HN 0.104 nan 8.240 nan 0.000 0.466 82 V N 1.579 121.512 119.914 0.031 0.000 2.358 82 V HA -0.108 4.011 4.120 -0.000 0.000 0.246 82 V C 2.806 178.919 176.094 0.032 0.000 1.047 82 V CA 2.022 64.338 62.300 0.027 0.000 1.035 82 V CB -0.773 31.082 31.823 0.055 0.000 0.658 82 V HN 0.441 nan 8.190 nan 0.000 0.452 83 M N 0.206 119.830 119.600 0.039 0.000 2.108 83 M HA -0.175 4.305 4.480 -0.000 0.000 0.261 83 M C 2.179 178.497 176.300 0.029 0.000 1.066 83 M CA 1.771 57.091 55.300 0.033 0.000 1.107 83 M CB -0.638 31.985 32.600 0.037 0.000 1.356 83 M HN 0.342 nan 8.290 nan 0.000 0.406 84 N N 0.438 119.158 118.700 0.033 0.000 2.166 84 N HA -0.094 4.646 4.740 -0.000 0.000 0.186 84 N C 1.799 177.321 175.510 0.021 0.000 1.019 84 N CA 1.682 54.749 53.050 0.029 0.000 0.856 84 N CB -0.687 37.820 38.487 0.034 0.000 0.993 84 N HN 0.463 nan 8.380 nan 0.000 0.426 85 G N 1.041 109.850 108.800 0.016 0.000 2.408 85 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.217 85 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.217 85 G C 1.744 176.647 174.900 0.004 0.000 1.150 85 G CA 0.255 45.359 45.100 0.005 0.000 0.776 85 G HN 0.215 nan 8.290 nan 0.000 0.542 86 L N 0.626 121.854 121.223 0.009 0.000 2.027 86 L HA -0.034 4.306 4.340 -0.000 0.000 0.206 86 L C 3.424 180.299 176.870 0.008 0.000 1.074 86 L CA 1.032 55.875 54.840 0.005 0.000 0.745 86 L CB -0.419 41.644 42.059 0.006 0.000 0.898 86 L HN 0.291 nan 8.230 nan 0.000 0.433 87 A N -0.414 122.415 122.820 0.015 0.000 1.908 87 A HA -0.301 4.019 4.320 -0.000 0.000 0.218 87 A C 2.240 179.839 177.584 0.026 0.000 1.181 87 A CA 2.289 54.338 52.037 0.020 0.000 0.627 87 A CB -0.522 18.491 19.000 0.023 0.000 0.818 87 A HN 0.390 nan 8.150 nan 0.000 0.445 88 M N -0.480 119.133 119.600 0.021 0.000 2.132 88 M HA -0.049 4.431 4.480 -0.000 0.000 0.263 88 M C 2.091 178.408 176.300 0.028 0.000 1.065 88 M CA 1.915 57.228 55.300 0.022 0.000 1.122 88 M CB -0.462 32.145 32.600 0.012 0.000 1.365 88 M HN 0.436 nan 8.290 nan 0.000 0.411 89 R N -0.370 120.142 120.500 0.020 0.000 2.091 89 R HA -0.217 4.123 4.340 -0.000 0.000 0.238 89 R C 1.884 178.226 176.300 0.070 0.000 1.136 89 R CA 2.269 58.387 56.100 0.029 0.000 0.959 89 R CB -0.626 29.678 30.300 0.007 0.000 0.856 89 R HN 0.596 nan 8.270 nan 0.000 0.437 90 D N -0.356 120.076 120.400 0.054 0.000 2.117 90 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 90 D C 1.959 178.351 176.300 0.154 0.000 0.987 90 D CA 1.919 55.969 54.000 0.084 0.000 0.829 90 D CB 0.006 40.826 40.800 0.033 0.000 0.961 90 D HN 0.302 nan 8.370 nan 0.000 0.460 91 S N -0.212 115.546 115.700 0.096 0.000 2.368 91 S HA -0.155 4.315 4.470 -0.000 0.000 0.225 91 S C 2.268 176.915 174.600 0.079 0.000 1.030 91 S CA 0.839 59.088 58.200 0.082 0.000 0.999 91 S CB -0.870 62.360 63.200 0.051 0.000 0.844 91 S HN 0.371 nan 8.310 nan 0.000 0.459 92 L N -0.082 121.188 121.223 0.077 0.000 2.046 92 L HA -0.002 4.337 4.340 -0.000 0.000 0.208 92 L C 2.535 179.444 176.870 0.066 0.000 1.077 92 L CA 1.843 56.716 54.840 0.056 0.000 0.747 92 L CB -0.692 41.394 42.059 0.046 0.000 0.896 92 L HN 0.345 nan 8.230 nan 0.000 0.432 93 F N 0.940 120.886 119.950 -0.007 0.000 2.126 93 F HA -0.244 4.283 4.527 -0.000 0.000 0.299 93 F C 2.661 178.459 175.800 -0.003 0.000 1.096 93 F CA 1.583 59.580 58.000 -0.005 0.000 1.255 93 F CB -0.179 38.818 39.000 -0.005 0.000 0.997 93 F HN -0.135 nan 8.300 nan 0.000 0.479 94 R N -0.043 120.493 120.500 0.060 0.000 2.189 94 R HA 0.030 4.370 4.340 -0.000 0.000 0.223 94 R C 1.935 178.164 176.300 -0.118 0.000 1.092 94 R CA 0.791 56.866 56.100 -0.042 0.000 0.989 94 R CB -0.494 29.869 30.300 0.106 0.000 0.876 94 R HN 0.358 nan 8.270 nan 0.000 0.457 95 A N 0.967 123.737 122.820 -0.084 0.000 2.302 95 A HA 0.028 4.348 4.320 -0.000 0.000 0.219 95 A C -0.382 177.133 177.584 -0.114 0.000 1.243 95 A CA 0.081 52.072 52.037 -0.076 0.000 0.856 95 A CB 0.080 19.061 19.000 -0.031 0.000 0.893 95 A HN 0.338 nan 8.150 nan 0.000 0.491 96 D N -0.823 119.451 120.400 -0.209 0.000 2.746 96 D HA -0.121 4.519 4.640 -0.000 0.000 0.236 96 D C -0.518 175.709 176.300 -0.121 0.000 1.129 96 D CA 0.889 54.760 54.000 -0.215 0.000 0.691 96 D CB -1.775 38.927 40.800 -0.163 0.000 1.077 96 D HN 0.238 nan 8.370 nan 0.000 0.432 97 V N 1.209 121.070 119.914 -0.088 0.000 2.448 97 V HA 0.218 4.338 4.120 -0.000 0.000 0.295 97 V C 0.642 176.735 176.094 -0.002 0.000 1.025 97 V CA -0.909 61.371 62.300 -0.034 0.000 0.859 97 V CB 1.963 33.777 31.823 -0.015 0.000 0.988 97 V HN 0.121 nan 8.190 nan 0.000 0.431 98 N N 3.816 122.518 118.700 0.003 0.000 2.416 98 N HA 0.442 5.182 4.740 -0.000 0.000 0.265 98 N C -0.401 175.120 175.510 0.019 0.000 1.195 98 N CA 0.306 53.371 53.050 0.025 0.000 0.943 98 N CB 1.109 39.603 38.487 0.013 0.000 1.115 98 N HN 0.920 nan 8.380 nan 0.000 0.481 99 A N 3.491 126.331 122.820 0.034 0.000 2.515 99 A HA 0.653 4.973 4.320 -0.000 0.000 0.298 99 A C -0.771 176.814 177.584 0.001 0.000 1.059 99 A CA -0.785 51.257 52.037 0.008 0.000 0.698 99 A CB 1.562 20.571 19.000 0.015 0.000 1.289 99 A HN 0.539 nan 8.150 nan 0.000 0.404 100 K N 0.587 120.967 120.400 -0.033 0.000 2.426 100 K HA 0.573 4.892 4.320 -0.000 0.000 0.251 100 K C -1.944 174.620 176.600 -0.060 0.000 0.941 100 K CA -0.767 55.499 56.287 -0.034 0.000 0.808 100 K CB 2.393 34.874 32.500 -0.032 0.000 1.265 100 K HN 0.567 nan 8.250 nan 0.000 0.432 101 L N 3.184 124.387 121.223 -0.033 0.000 2.313 101 L HA 0.502 4.842 4.340 -0.000 0.000 0.283 101 L C -0.948 175.931 176.870 0.014 0.000 1.013 101 L CA -0.107 54.715 54.840 -0.030 0.000 0.816 101 L CB 1.172 43.222 42.059 -0.015 0.000 1.236 101 L HN 0.593 nan 8.230 nan 0.000 0.419 102 M N 3.521 123.153 119.600 0.054 0.000 2.383 102 M HA 0.456 4.936 4.480 -0.000 0.000 0.325 102 M C -0.478 175.916 176.300 0.157 0.000 1.092 102 M CA -0.355 55.048 55.300 0.172 0.000 0.961 102 M CB 2.134 34.965 32.600 0.385 0.000 1.672 102 M HN 0.669 nan 8.290 nan 0.000 0.438 103 S N 0.839 116.603 115.700 0.108 0.000 2.513 103 S HA 0.660 5.130 4.470 -0.000 0.000 0.299 103 S C 0.614 175.192 174.600 -0.037 0.000 1.087 103 S CA -0.328 57.855 58.200 -0.028 0.000 1.012 103 S CB 1.765 64.934 63.200 -0.052 0.000 1.044 103 S HN 0.782 nan 8.310 nan 0.000 0.485 104 A N 3.879 126.562 122.820 -0.229 0.000 2.019 104 A HA 0.195 4.515 4.320 -0.000 0.000 0.219 104 A C 0.344 177.877 177.584 -0.085 0.000 1.164 104 A CA 0.847 52.776 52.037 -0.179 0.000 0.644 104 A CB -0.634 18.202 19.000 -0.273 0.000 0.805 104 A HN 0.753 nan 8.150 nan 0.000 0.449 105 F N -0.520 119.458 119.950 0.047 0.000 2.399 105 F HA 0.420 4.947 4.527 -0.000 0.000 0.334 105 F C 0.654 176.476 175.800 0.038 0.000 1.097 105 F CA -1.085 56.932 58.000 0.028 0.000 1.076 105 F CB 0.679 39.676 39.000 -0.005 0.000 1.162 105 F HN 0.078 nan 8.300 nan 0.000 0.495 106 Q N 3.309 123.243 119.800 0.224 0.000 2.262 106 Q HA 0.140 4.480 4.340 -0.000 0.000 0.298 106 Q C -1.171 174.914 176.000 0.141 0.000 1.083 106 Q CA 0.308 56.194 55.803 0.139 0.000 0.962 106 Q CB 0.358 29.152 28.738 0.093 0.000 1.104 106 Q HN 0.734 nan 8.270 nan 0.000 0.376 107 L N 5.269 126.556 121.223 0.108 0.000 2.481 107 L HA 0.347 4.687 4.340 -0.000 0.000 0.255 107 L C -0.524 176.377 176.870 0.051 0.000 1.192 107 L CA -0.446 54.447 54.840 0.088 0.000 0.924 107 L CB 0.956 43.081 42.059 0.110 0.000 1.179 107 L HN 0.676 nan 8.230 nan 0.000 0.491 108 N N 1.277 119.999 118.700 0.036 0.000 2.412 108 N HA 0.173 4.913 4.740 -0.000 0.000 0.258 108 N C 1.185 176.704 175.510 0.015 0.000 1.236 108 N CA 1.058 54.121 53.050 0.022 0.000 0.882 108 N CB 0.839 39.335 38.487 0.014 0.000 1.066 108 N HN 0.810 nan 8.380 nan 0.000 0.465 109 G N 1.673 110.479 108.800 0.009 0.000 2.253 109 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.251 109 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.251 109 G C 0.723 175.624 174.900 0.001 0.000 0.998 109 G CA 0.313 45.414 45.100 0.002 0.000 0.621 109 G HN 0.567 nan 8.290 nan 0.000 0.524 110 I N 0.201 120.777 120.570 0.010 0.000 2.947 110 I HA 0.275 4.445 4.170 -0.000 0.000 0.263 110 I C 1.532 177.654 176.117 0.008 0.000 1.130 110 I CA 1.093 62.399 61.300 0.009 0.000 1.448 110 I CB 0.466 38.480 38.000 0.023 0.000 1.222 110 I HN 0.714 nan 8.210 nan 0.000 0.453 111 C N -1.919 117.393 119.300 0.019 0.000 3.284 111 C HA 0.486 4.946 4.460 -0.000 0.000 0.348 111 C C -1.231 173.776 174.990 0.028 0.000 1.448 111 C CA -1.197 57.831 59.018 0.018 0.000 1.223 111 C CB 0.973 28.726 27.740 0.021 0.000 1.588 111 C HN 0.075 nan 8.230 nan 0.000 0.451 112 D N 1.373 121.792 120.400 0.030 0.000 2.344 112 D HA 0.520 5.160 4.640 -0.000 0.000 0.244 112 D C 0.116 176.456 176.300 0.066 0.000 1.134 112 D CA 0.486 54.509 54.000 0.038 0.000 0.930 112 D CB 1.279 42.098 40.800 0.031 0.000 1.175 112 D HN 0.713 nan 8.370 nan 0.000 0.437 113 T N 1.494 116.085 114.554 0.062 0.000 2.856 113 T HA 0.079 4.429 4.350 -0.000 0.000 0.292 113 T C -0.136 174.632 174.700 0.112 0.000 0.980 113 T CA -0.315 61.839 62.100 0.089 0.000 1.091 113 T CB 0.153 69.062 68.868 0.068 0.000 0.936 113 T HN 0.170 nan 8.240 nan 0.000 0.503 114 Y N 4.288 124.620 120.300 0.054 0.000 2.632 114 Y HA 0.193 4.743 4.550 -0.000 0.000 0.329 114 Y C 0.409 176.349 175.900 0.066 0.000 1.174 114 Y CA -0.006 58.141 58.100 0.078 0.000 1.469 114 Y CB 0.222 38.715 38.460 0.056 0.000 1.242 114 Y HN 0.549 nan 8.280 nan 0.000 0.540 115 N N 7.452 125.745 118.700 -0.679 0.000 2.397 115 N HA 0.039 4.778 4.740 -0.000 0.000 0.291 115 N C 0.551 175.580 175.510 -0.801 0.000 1.065 115 N CA -0.681 52.004 53.050 -0.607 0.000 0.884 115 N CB 0.598 38.907 38.487 -0.296 0.000 1.551 115 N HN 0.944 nan 8.380 nan 0.000 0.487 116 W N 3.793 124.645 121.300 -0.748 0.000 2.358 116 W HA -0.138 4.522 4.660 -0.000 0.000 0.303 116 W C 1.018 177.431 176.519 -0.177 0.000 1.208 116 W CA 1.608 58.713 57.345 -0.401 0.000 1.274 116 W CB -1.450 27.923 29.460 -0.145 0.000 1.138 116 W HN 0.507 nan 8.180 nan 0.000 0.515 117 S N 0.464 115.360 115.700 -1.340 0.000 2.414 117 S HA -0.133 4.336 4.470 -0.000 0.000 0.227 117 S C 1.576 175.865 174.600 -0.518 0.000 1.022 117 S CA 1.015 58.539 58.200 -1.126 0.000 0.958 117 S CB -0.573 61.771 63.200 -1.426 0.000 0.797 117 S HN 0.089 nan 8.310 nan 0.000 0.493 118 E N 2.284 122.232 120.200 -0.420 0.000 2.118 118 E HA -0.050 4.300 4.350 -0.000 0.000 0.195 118 E C 2.341 178.860 176.600 -0.135 0.000 0.992 118 E CA 1.300 57.562 56.400 -0.231 0.000 0.804 118 E CB -0.691 28.897 29.700 -0.187 0.000 0.741 118 E HN 0.672 nan 8.360 nan 0.000 0.458 119 A N 1.123 123.882 122.820 -0.102 0.000 1.898 119 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 119 A C 2.340 179.965 177.584 0.069 0.000 1.181 119 A CA 0.939 53.025 52.037 0.080 0.000 0.620 119 A CB -0.595 18.600 19.000 0.324 0.000 0.819 119 A HN 0.166 nan 8.150 nan 0.000 0.442 120 I N -0.520 120.059 120.570 0.015 0.000 2.208 120 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 120 I C 2.428 178.534 176.117 -0.018 0.000 1.097 120 I CA 1.708 63.020 61.300 0.019 0.000 1.363 120 I CB -0.259 37.739 38.000 -0.002 0.000 1.051 120 I HN 0.305 nan 8.210 nan 0.000 0.413 121 K N 0.501 120.860 120.400 -0.069 0.000 2.057 121 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 121 K C 2.120 178.700 176.600 -0.033 0.000 1.050 121 K CA 1.392 57.642 56.287 -0.062 0.000 0.935 121 K CB -0.134 32.309 32.500 -0.094 0.000 0.715 121 K HN 0.284 nan 8.250 nan 0.000 0.439 122 M N 0.526 120.111 119.600 -0.026 0.000 2.175 122 M HA -0.122 4.358 4.480 -0.000 0.000 0.264 122 M C 2.083 178.382 176.300 -0.003 0.000 1.063 122 M CA 1.522 56.813 55.300 -0.014 0.000 1.119 122 M CB -0.567 32.024 32.600 -0.014 0.000 1.377 122 M HN 0.088 nan 8.290 nan 0.000 0.415 123 L N -0.016 121.215 121.223 0.014 0.000 2.056 123 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 123 L C 2.779 179.660 176.870 0.018 0.000 1.078 123 L CA 1.251 56.105 54.840 0.024 0.000 0.749 123 L CB -0.589 41.504 42.059 0.056 0.000 0.901 123 L HN 0.287 nan 8.230 nan 0.000 0.433 124 R N 0.249 120.756 120.500 0.013 0.000 2.120 124 R HA -0.166 4.174 4.340 -0.000 0.000 0.234 124 R C 1.765 178.067 176.300 0.002 0.000 1.123 124 R CA 1.198 57.303 56.100 0.008 0.000 0.975 124 R CB -0.213 30.088 30.300 0.002 0.000 0.866 124 R HN 0.454 nan 8.270 nan 0.000 0.446 125 E N 0.632 120.830 120.200 -0.003 0.000 2.511 125 E HA -0.071 4.278 4.350 -0.000 0.000 0.196 125 E C -0.277 176.322 176.600 -0.001 0.000 1.066 125 E CA 0.177 56.574 56.400 -0.004 0.000 0.871 125 E CB 0.133 29.828 29.700 -0.009 0.000 0.863 125 E HN 0.141 nan 8.360 nan 0.000 0.520 126 K N 0.132 120.533 120.400 0.002 0.000 3.167 126 K HA -0.201 4.118 4.320 -0.000 0.000 0.272 126 K C -0.633 175.966 176.600 -0.001 0.000 1.137 126 K CA 0.436 56.724 56.287 0.003 0.000 0.800 126 K CB -1.422 31.079 32.500 0.003 0.000 1.253 126 K HN 0.066 nan 8.250 nan 0.000 0.497 127 R N 0.286 120.783 120.500 -0.005 0.000 2.474 127 R HA 0.443 4.783 4.340 -0.000 0.000 0.295 127 R C -0.024 176.263 176.300 -0.022 0.000 0.980 127 R CA -0.943 55.151 56.100 -0.011 0.000 0.934 127 R CB 1.407 31.699 30.300 -0.013 0.000 1.101 127 R HN -0.072 nan 8.270 nan 0.000 0.469 128 V N 3.830 123.727 119.914 -0.028 0.000 2.521 128 V HA 0.074 4.194 4.120 -0.000 0.000 0.286 128 V C 0.013 176.046 176.094 -0.101 0.000 1.034 128 V CA -0.144 62.126 62.300 -0.051 0.000 1.045 128 V CB 1.041 32.842 31.823 -0.037 0.000 0.974 128 V HN 0.444 nan 8.190 nan 0.000 0.480 129 V N 7.146 126.953 119.914 -0.179 0.000 2.370 129 V HA 0.459 4.579 4.120 -0.000 0.000 0.283 129 V C -0.028 175.725 176.094 -0.569 0.000 1.023 129 V CA -0.451 61.645 62.300 -0.341 0.000 0.857 129 V CB 1.443 33.048 31.823 -0.362 0.000 0.985 129 V HN 0.646 nan 8.190 nan 0.000 0.443 130 I N 5.244 125.551 120.570 -0.438 0.000 2.331 130 I HA 0.437 4.607 4.170 -0.000 0.000 0.292 130 I C -0.618 175.253 176.117 -0.409 0.000 0.998 130 I CA -0.017 61.062 61.300 -0.367 0.000 1.267 130 I CB 0.894 38.807 38.000 -0.144 0.000 1.386 130 I HN 0.423 nan 8.210 nan 0.000 0.476 131 F N 4.666 124.614 119.950 -0.003 0.000 2.427 131 F HA 0.507 5.034 4.527 -0.000 0.000 0.346 131 F C 0.616 176.371 175.800 -0.075 0.000 1.120 131 F CA -0.517 57.456 58.000 -0.047 0.000 1.033 131 F CB 1.605 40.543 39.000 -0.104 0.000 1.126 131 F HN 0.487 nan 8.300 nan 0.000 0.462 132 S N 1.628 117.369 115.700 0.069 0.000 2.709 132 S HA 0.794 5.264 4.470 -0.000 0.000 0.302 132 S C 0.191 174.695 174.600 -0.159 0.000 1.127 132 S CA -0.423 57.760 58.200 -0.029 0.000 0.905 132 S CB 1.676 64.858 63.200 -0.030 0.000 1.151 132 S HN 1.636 nan 8.310 nan 0.000 0.510 133 A N -0.375 122.320 122.820 -0.208 0.000 2.905 133 A HA 0.196 4.516 4.320 -0.000 0.000 0.260 133 A C 1.888 179.312 177.584 -0.266 0.000 1.398 133 A CA 1.205 52.995 52.037 -0.411 0.000 0.840 133 A CB -2.438 15.857 19.000 -1.175 0.000 1.059 133 A HN 2.951 nan 8.150 nan 0.000 0.647 134 G N -1.096 107.629 108.800 -0.125 0.000 2.672 134 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.324 134 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.324 134 G C 1.328 176.147 174.900 -0.134 0.000 1.286 134 G CA 2.231 47.286 45.100 -0.075 0.000 1.004 134 G HN 2.355 nan 8.290 nan 0.000 0.548 135 T N -2.177 112.341 114.554 -0.061 0.000 3.134 135 T HA 0.505 4.855 4.350 -0.000 0.000 0.260 135 T C 2.188 176.892 174.700 0.007 0.000 1.027 135 T CA 1.338 63.390 62.100 -0.081 0.000 0.913 135 T CB 0.375 69.191 68.868 -0.087 0.000 1.046 135 T HN 2.723 nan 8.240 nan 0.000 0.553 136 G N 1.684 110.516 108.800 0.053 0.000 2.212 136 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.266 136 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.266 136 G C -0.062 174.998 174.900 0.268 0.000 0.978 136 G CA -0.026 45.206 45.100 0.220 0.000 0.632 136 G HN 0.629 nan 8.290 nan 0.000 0.537 137 N N 1.320 120.170 118.700 0.251 0.000 2.370 137 N HA 0.553 5.293 4.740 -0.000 0.000 0.303 137 N C -2.571 173.077 175.510 0.231 0.000 1.103 137 N CA -1.173 52.059 53.050 0.303 0.000 0.848 137 N CB 2.522 41.273 38.487 0.440 0.000 1.235 137 N HN 0.158 nan 8.380 nan 0.000 0.496 138 P HA 0.272 nan 4.420 nan 0.000 0.277 138 P C -0.303 176.636 177.300 -0.602 0.000 1.271 138 P CA -0.105 62.737 63.100 -0.429 0.000 0.795 138 P CB 0.514 31.678 31.700 -0.893 0.000 1.101 139 F N -4.249 115.458 119.950 -0.406 0.000 2.953 139 F HA -0.187 4.340 4.527 -0.000 0.000 0.292 139 F C -0.166 175.116 175.800 -0.863 0.000 0.747 139 F CA 0.641 58.263 58.000 -0.630 0.000 1.222 139 F CB -2.932 35.625 39.000 -0.738 0.000 1.457 139 F HN 0.111 nan 8.300 nan 0.000 0.383 140 F N -0.359 119.670 119.950 0.131 0.000 2.539 140 F HA 0.520 5.047 4.527 -0.000 0.000 0.318 140 F C 0.741 176.574 175.800 0.056 0.000 1.135 140 F CA -0.884 57.167 58.000 0.086 0.000 0.915 140 F CB 1.625 40.661 39.000 0.059 0.000 1.176 140 F HN -0.055 nan 8.300 nan 0.000 0.440 141 T N -1.905 112.786 114.554 0.227 0.000 2.828 141 T HA 0.116 4.466 4.350 -0.000 0.000 0.290 141 T C 1.142 175.909 174.700 0.113 0.000 1.019 141 T CA -0.400 61.781 62.100 0.135 0.000 1.031 141 T CB 1.188 70.122 68.868 0.110 0.000 1.001 141 T HN 0.642 nan 8.240 nan 0.000 0.531 142 T N 0.932 115.535 114.554 0.082 0.000 2.759 142 T HA -0.133 4.217 4.350 -0.000 0.000 0.269 142 T C 1.491 176.223 174.700 0.054 0.000 1.042 142 T CA 1.542 63.678 62.100 0.060 0.000 1.140 142 T CB -0.509 68.392 68.868 0.054 0.000 0.864 142 T HN 0.659 nan 8.240 nan 0.000 0.455 143 D N 1.027 121.465 120.400 0.064 0.000 2.104 143 D HA -0.056 4.584 4.640 -0.000 0.000 0.194 143 D C 2.452 178.783 176.300 0.052 0.000 0.994 143 D CA 1.037 55.076 54.000 0.065 0.000 0.830 143 D CB -0.398 40.451 40.800 0.082 0.000 0.959 143 D HN 0.259 nan 8.370 nan 0.000 0.452 144 S N -0.183 115.556 115.700 0.064 0.000 2.382 144 S HA -0.118 4.352 4.470 -0.000 0.000 0.228 144 S C 2.080 176.664 174.600 -0.027 0.000 1.027 144 S CA 1.290 59.511 58.200 0.035 0.000 0.991 144 S CB -0.262 62.992 63.200 0.090 0.000 0.823 144 S HN 0.308 nan 8.310 nan 0.000 0.469 145 T N 2.277 116.821 114.554 -0.016 0.000 2.684 145 T HA -0.092 4.258 4.350 -0.000 0.000 0.267 145 T C 2.121 176.769 174.700 -0.086 0.000 1.036 145 T CA 1.316 63.372 62.100 -0.074 0.000 1.148 145 T CB -0.539 68.301 68.868 -0.046 0.000 0.863 145 T HN 0.467 nan 8.240 nan 0.000 0.436 146 A N 0.591 123.396 122.820 -0.026 0.000 1.877 146 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 146 A C 2.728 180.291 177.584 -0.036 0.000 1.186 146 A CA 1.664 53.698 52.037 -0.006 0.000 0.620 146 A CB -1.336 17.685 19.000 0.035 0.000 0.822 146 A HN 0.640 nan 8.150 nan 0.000 0.443 147 C N -1.402 117.874 119.300 -0.040 0.000 2.429 147 C HA -0.038 4.422 4.460 -0.000 0.000 0.277 147 C C 2.535 177.449 174.990 -0.128 0.000 1.262 147 C CA 1.065 60.044 59.018 -0.065 0.000 1.733 147 C CB -1.385 26.323 27.740 -0.053 0.000 2.010 147 C HN 0.681 nan 8.230 nan 0.000 0.483 148 L N 1.280 122.408 121.223 -0.158 0.000 1.994 148 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 148 L C 2.675 179.405 176.870 -0.232 0.000 1.071 148 L CA 1.928 56.638 54.840 -0.218 0.000 0.745 148 L CB -0.767 41.154 42.059 -0.230 0.000 0.892 148 L HN 0.189 nan 8.230 nan 0.000 0.431 149 R N -0.085 120.255 120.500 -0.266 0.000 2.081 149 R HA -0.049 4.291 4.340 -0.000 0.000 0.235 149 R C 2.208 178.406 176.300 -0.170 0.000 1.131 149 R CA 1.197 57.084 56.100 -0.354 0.000 0.960 149 R CB -1.512 28.428 30.300 -0.599 0.000 0.856 149 R HN 0.580 nan 8.270 nan 0.000 0.436 150 G N 1.776 110.521 108.800 -0.092 0.000 2.529 150 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.219 150 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.219 150 G C 1.620 176.492 174.900 -0.045 0.000 1.177 150 G CA 1.049 46.132 45.100 -0.029 0.000 0.773 150 G HN 0.249 nan 8.290 nan 0.000 0.573 151 I N 0.551 121.057 120.570 -0.107 0.000 2.163 151 I HA -0.179 3.991 4.170 -0.000 0.000 0.243 151 I C 2.809 178.859 176.117 -0.113 0.000 1.085 151 I CA 1.566 62.780 61.300 -0.143 0.000 1.347 151 I CB -0.321 37.489 38.000 -0.317 0.000 1.044 151 I HN 0.266 nan 8.210 nan 0.000 0.408 152 E N 0.816 120.948 120.200 -0.114 0.000 2.047 152 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 152 E C 1.907 178.580 176.600 0.122 0.000 0.987 152 E CA 1.515 57.880 56.400 -0.058 0.000 0.799 152 E CB -0.184 29.512 29.700 -0.007 0.000 0.752 152 E HN 0.626 nan 8.360 nan 0.000 0.449 153 I N -1.023 119.628 120.570 0.136 0.000 3.735 153 I HA 0.102 4.272 4.170 -0.000 0.000 0.310 153 I C -0.331 175.872 176.117 0.143 0.000 1.270 153 I CA 0.221 61.642 61.300 0.201 0.000 1.207 153 I CB -0.351 37.798 38.000 0.248 0.000 1.013 153 I HN -0.056 nan 8.210 nan 0.000 0.452 154 E N 0.454 120.709 120.200 0.091 0.000 2.389 154 E HA -0.217 4.132 4.350 -0.000 0.000 0.243 154 E C 0.526 177.163 176.600 0.062 0.000 1.154 154 E CA 0.248 56.689 56.400 0.068 0.000 0.723 154 E CB -1.630 28.122 29.700 0.087 0.000 1.261 154 E HN 0.775 nan 8.360 nan 0.000 0.390 155 A N 0.661 123.512 122.820 0.051 0.000 2.507 155 A HA 0.013 4.333 4.320 -0.000 0.000 0.235 155 A C 1.126 178.719 177.584 0.016 0.000 1.070 155 A CA 0.312 52.369 52.037 0.034 0.000 0.768 155 A CB 0.379 19.391 19.000 0.020 0.000 1.011 155 A HN 0.207 nan 8.150 nan 0.000 0.502 156 D N -0.569 119.835 120.400 0.006 0.000 2.224 156 D HA 0.077 4.717 4.640 -0.000 0.000 0.205 156 D C 0.352 176.618 176.300 -0.056 0.000 0.965 156 D CA 1.613 55.628 54.000 0.024 0.000 0.852 156 D CB 0.220 41.095 40.800 0.126 0.000 0.947 156 D HN 0.281 nan 8.370 nan 0.000 0.494 157 V N -0.309 119.502 119.914 -0.172 0.000 3.177 157 V HA 0.210 4.330 4.120 -0.000 0.000 0.287 157 V C -1.667 174.329 176.094 -0.163 0.000 1.465 157 V CA -0.812 61.352 62.300 -0.226 0.000 1.020 157 V CB 2.510 33.978 31.823 -0.591 0.000 1.152 157 V HN -0.288 nan 8.190 nan 0.000 0.448 158 V N 6.316 126.182 119.914 -0.080 0.000 2.347 158 V HA 0.479 4.599 4.120 -0.000 0.000 0.280 158 V C -0.086 176.012 176.094 0.007 0.000 1.021 158 V CA -0.445 61.842 62.300 -0.021 0.000 0.847 158 V CB 1.332 33.168 31.823 0.021 0.000 0.990 158 V HN 0.641 nan 8.190 nan 0.000 0.444 159 L N 5.388 126.630 121.223 0.031 0.000 2.260 159 L HA 0.480 4.820 4.340 -0.000 0.000 0.289 159 L C 0.411 177.439 176.870 0.264 0.000 1.057 159 L CA -0.197 54.738 54.840 0.159 0.000 0.811 159 L CB 0.659 42.793 42.059 0.125 0.000 1.184 159 L HN 0.548 nan 8.230 nan 0.000 0.429 160 K N 3.835 124.399 120.400 0.274 0.000 2.257 160 K HA 0.482 4.802 4.320 -0.000 0.000 0.270 160 K C -0.149 176.472 176.600 0.035 0.000 1.098 160 K CA -0.488 55.893 56.287 0.157 0.000 0.943 160 K CB 0.918 33.489 32.500 0.118 0.000 1.316 160 K HN 0.703 nan 8.250 nan 0.000 0.447 161 A N 3.356 126.112 122.820 -0.108 0.000 2.492 161 A HA 0.227 4.546 4.320 -0.000 0.000 0.254 161 A C 0.305 177.700 177.584 -0.316 0.000 1.091 161 A CA 0.060 51.773 52.037 -0.539 0.000 0.768 161 A CB 0.156 18.970 19.000 -0.311 0.000 1.028 161 A HN 0.852 nan 8.150 nan 0.000 0.498 162 T N -0.473 113.857 114.554 -0.373 0.000 2.742 162 T HA 0.569 4.919 4.350 -0.000 0.000 0.282 162 T C 0.266 174.875 174.700 -0.153 0.000 1.025 162 T CA -0.776 61.221 62.100 -0.173 0.000 1.020 162 T CB 1.155 69.973 68.868 -0.084 0.000 1.317 162 T HN 0.313 nan 8.240 nan 0.000 0.538 163 K N 0.452 120.809 120.400 -0.072 0.000 2.374 163 K HA 0.315 4.635 4.320 -0.000 0.000 0.196 163 K C 0.822 177.417 176.600 -0.008 0.000 1.023 163 K CA 0.102 56.364 56.287 -0.043 0.000 1.103 163 K CB -0.188 32.296 32.500 -0.026 0.000 0.848 163 K HN 0.630 nan 8.250 nan 0.000 0.528 164 V N -2.334 117.588 119.914 0.014 0.000 3.103 164 V HA 0.410 4.529 4.120 -0.000 0.000 0.318 164 V C 0.503 176.673 176.094 0.126 0.000 1.114 164 V CA -0.746 61.610 62.300 0.093 0.000 1.020 164 V CB 1.668 33.579 31.823 0.147 0.000 1.085 164 V HN -0.222 nan 8.190 nan 0.000 0.446 165 D N 0.815 121.353 120.400 0.229 0.000 2.317 165 D HA 0.414 5.054 4.640 -0.000 0.000 0.211 165 D C 0.803 177.165 176.300 0.103 0.000 0.966 165 D CA 1.870 55.970 54.000 0.166 0.000 0.876 165 D CB 0.639 41.548 40.800 0.181 0.000 0.927 165 D HN 1.152 nan 8.370 nan 0.000 0.519 166 G N -1.318 107.546 108.800 0.106 0.000 2.398 166 G HA2 0.142 4.101 3.960 -0.000 0.000 0.251 166 G HA3 0.142 4.101 3.960 -0.000 0.000 0.251 166 G C -1.516 173.414 174.900 0.051 0.000 1.277 166 G CA -0.547 44.579 45.100 0.044 0.000 0.927 166 G HN -0.060 nan 8.290 nan 0.000 0.477 167 V N 0.997 120.927 119.914 0.026 0.000 2.465 167 V HA 0.623 4.743 4.120 -0.000 0.000 0.279 167 V C -0.501 175.641 176.094 0.080 0.000 1.045 167 V CA -0.238 62.135 62.300 0.122 0.000 0.938 167 V CB 0.624 32.524 31.823 0.129 0.000 0.986 167 V HN 0.555 nan 8.190 nan 0.000 0.467 168 Y N 1.328 121.742 120.300 0.191 0.000 2.631 168 Y HA 0.370 4.920 4.550 -0.000 0.000 0.328 168 Y C 1.291 177.318 175.900 0.211 0.000 1.118 168 Y CA -0.826 57.357 58.100 0.139 0.000 1.206 168 Y CB 0.967 39.461 38.460 0.057 0.000 1.337 168 Y HN 0.570 nan 8.280 nan 0.000 0.515 169 D N -0.200 120.352 120.400 0.253 0.000 2.092 169 D HA -0.091 4.549 4.640 -0.000 0.000 0.193 169 D C 0.045 176.456 176.300 0.184 0.000 0.994 169 D CA 1.560 55.684 54.000 0.207 0.000 0.828 169 D CB -0.055 40.790 40.800 0.075 0.000 0.963 169 D HN 0.326 nan 8.370 nan 0.000 0.450 179 K N 1.195 121.624 120.400 0.050 0.000 2.276 179 K HA 0.368 4.688 4.320 -0.000 0.000 0.283 179 K C -0.532 175.971 176.600 -0.163 0.000 1.044 179 K CA -0.527 55.709 56.287 -0.084 0.000 0.944 179 K CB 1.094 33.445 32.500 -0.248 0.000 1.012 179 K HN 0.621 nan 8.250 nan 0.000 0.472 180 L N 4.944 125.994 121.223 -0.289 0.000 2.290 180 L HA 0.189 4.529 4.340 -0.000 0.000 0.284 180 L C -1.077 175.592 176.870 -0.335 0.000 1.078 180 L CA 0.016 54.507 54.840 -0.582 0.000 0.815 180 L CB 0.081 41.805 42.059 -0.557 0.000 1.162 180 L HN 0.383 nan 8.230 nan 0.000 0.435 181 Y N 4.911 125.096 120.300 -0.192 0.000 2.359 181 Y HA 0.152 4.702 4.550 -0.000 0.000 0.330 181 Y C 1.281 177.133 175.900 -0.079 0.000 1.143 181 Y CA 0.028 58.075 58.100 -0.088 0.000 1.318 181 Y CB 0.897 39.329 38.460 -0.046 0.000 1.234 181 Y HN 0.609 nan 8.280 nan 0.000 0.522 182 K N 1.432 121.904 120.400 0.120 0.000 2.141 182 K HA 0.086 4.405 4.320 -0.000 0.000 0.202 182 K C -0.272 176.372 176.600 0.073 0.000 1.045 182 K CA 0.913 57.237 56.287 0.062 0.000 0.971 182 K CB 0.256 32.778 32.500 0.036 0.000 0.795 182 K HN 0.681 nan 8.250 nan 0.000 0.459 183 N N 0.115 118.868 118.700 0.089 0.000 2.310 183 N HA 0.322 5.062 4.740 -0.000 0.000 0.292 183 N C -1.512 174.022 175.510 0.040 0.000 1.049 183 N CA -0.361 52.720 53.050 0.052 0.000 0.849 183 N CB 1.932 40.442 38.487 0.038 0.000 1.532 183 N HN -0.072 nan 8.380 nan 0.000 0.479 184 L N 1.101 122.318 121.223 -0.012 0.000 2.409 184 L HA 0.447 4.787 4.340 -0.000 0.000 0.262 184 L C 0.482 177.310 176.870 -0.071 0.000 0.992 184 L CA -0.708 54.097 54.840 -0.058 0.000 0.817 184 L CB 2.077 44.063 42.059 -0.122 0.000 1.350 184 L HN 0.523 nan 8.230 nan 0.000 0.411 185 S N 0.009 115.684 115.700 -0.042 0.000 2.652 185 S HA 0.346 4.816 4.470 -0.000 0.000 0.270 185 S C 0.925 175.528 174.600 0.006 0.000 1.243 185 S CA -0.430 57.727 58.200 -0.071 0.000 0.999 185 S CB 0.555 63.792 63.200 0.062 0.000 0.973 185 S HN 0.520 nan 8.310 nan 0.000 0.544 186 Y N 0.844 121.243 120.300 0.165 0.000 2.128 186 Y HA -0.141 4.409 4.550 -0.000 0.000 0.284 186 Y C 2.932 179.030 175.900 0.331 0.000 1.154 186 Y CA 1.358 59.631 58.100 0.289 0.000 1.149 186 Y CB -0.947 37.525 38.460 0.020 0.000 0.976 186 Y HN 0.824 nan 8.280 nan 0.000 0.505 187 A N 0.296 123.339 122.820 0.371 0.000 1.940 187 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 187 A C 2.030 179.703 177.584 0.149 0.000 1.176 187 A CA 1.911 54.101 52.037 0.255 0.000 0.631 187 A CB -0.629 18.526 19.000 0.258 0.000 0.814 187 A HN 0.547 nan 8.150 nan 0.000 0.446 188 E N -0.470 119.796 120.200 0.109 0.000 2.110 188 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 188 E C 2.010 178.594 176.600 -0.028 0.000 0.988 188 E CA 1.251 57.662 56.400 0.018 0.000 0.804 188 E CB -0.224 29.459 29.700 -0.030 0.000 0.745 188 E HN 0.434 nan 8.360 nan 0.000 0.458 189 V N 1.349 121.269 119.914 0.011 0.000 2.295 189 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 189 V C 2.228 178.250 176.094 -0.121 0.000 1.049 189 V CA 1.596 63.847 62.300 -0.082 0.000 1.024 189 V CB -0.352 31.427 31.823 -0.072 0.000 0.648 189 V HN 0.250 nan 8.190 nan 0.000 0.447 190 I N 0.045 120.580 120.570 -0.058 0.000 2.252 190 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 190 I C 2.203 178.308 176.117 -0.020 0.000 1.102 190 I CA 1.474 62.743 61.300 -0.052 0.000 1.385 190 I CB -0.475 37.550 38.000 0.041 0.000 1.064 190 I HN 0.291 nan 8.210 nan 0.000 0.414 191 D N 1.095 121.498 120.400 0.005 0.000 2.144 191 D HA -0.128 4.512 4.640 -0.000 0.000 0.200 191 D C 1.894 178.190 176.300 -0.008 0.000 0.978 191 D CA 1.215 55.218 54.000 0.005 0.000 0.833 191 D CB -0.128 40.680 40.800 0.014 0.000 0.961 191 D HN 0.304 nan 8.370 nan 0.000 0.470 192 K N 0.564 120.948 120.400 -0.026 0.000 2.444 192 K HA 0.059 4.379 4.320 -0.000 0.000 0.193 192 K C -0.182 176.405 176.600 -0.021 0.000 1.024 192 K CA -0.025 56.250 56.287 -0.019 0.000 1.077 192 K CB 0.432 32.905 32.500 -0.045 0.000 0.833 192 K HN 0.109 nan 8.250 nan 0.000 0.517 193 E N 1.207 121.383 120.200 -0.041 0.000 2.269 193 E HA -0.220 4.130 4.350 -0.000 0.000 0.223 193 E C -0.731 175.840 176.600 -0.048 0.000 1.244 193 E CA 0.244 56.615 56.400 -0.047 0.000 0.713 193 E CB -1.564 28.122 29.700 -0.023 0.000 1.178 193 E HN 0.354 nan 8.360 nan 0.000 0.370 194 L N 0.697 121.874 121.223 -0.077 0.000 2.421 194 L HA 0.296 4.636 4.340 -0.000 0.000 0.263 194 L C 0.885 177.706 176.870 -0.083 0.000 1.122 194 L CA -0.305 54.500 54.840 -0.057 0.000 0.804 194 L CB 0.660 42.669 42.059 -0.084 0.000 1.150 194 L HN 0.062 nan 8.230 nan 0.000 0.457 195 K N 1.108 121.489 120.400 -0.032 0.000 2.316 195 K HA 0.459 4.779 4.320 -0.000 0.000 0.267 195 K C -0.504 176.092 176.600 -0.005 0.000 1.025 195 K CA -0.675 55.592 56.287 -0.034 0.000 0.896 195 K CB 1.815 34.311 32.500 -0.007 0.000 1.124 195 K HN 0.301 nan 8.250 nan 0.000 0.451 196 V N 2.826 122.726 119.914 -0.023 0.000 2.948 196 V HA 0.199 4.319 4.120 -0.000 0.000 0.234 196 V C 0.646 176.788 176.094 0.080 0.000 1.205 196 V CA 0.516 62.844 62.300 0.047 0.000 1.234 196 V CB 0.022 31.895 31.823 0.083 0.000 1.020 196 V HN 0.787 nan 8.190 nan 0.000 0.491 197 M N 0.017 119.668 119.600 0.084 0.000 2.826 197 M HA 0.442 4.922 4.480 -0.000 0.000 0.284 197 M C -1.339 175.003 176.300 0.070 0.000 1.191 197 M CA -0.791 54.572 55.300 0.106 0.000 0.745 197 M CB 0.967 33.672 32.600 0.175 0.000 1.750 197 M HN 0.253 nan 8.290 nan 0.000 0.434 198 D N 1.016 121.469 120.400 0.087 0.000 2.312 198 D HA 0.141 4.781 4.640 -0.000 0.000 0.248 198 D C 0.728 177.090 176.300 0.103 0.000 1.086 198 D CA -0.495 53.549 54.000 0.073 0.000 0.948 198 D CB 1.802 42.650 40.800 0.079 0.000 1.162 198 D HN 0.488 nan 8.370 nan 0.000 0.446 199 L N 2.405 123.673 121.223 0.075 0.000 2.043 199 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 199 L C 2.401 179.362 176.870 0.152 0.000 1.075 199 L CA 2.667 57.568 54.840 0.102 0.000 0.752 199 L CB -1.067 41.028 42.059 0.059 0.000 0.891 199 L HN 0.677 nan 8.230 nan 0.000 0.432 200 S N -1.159 114.617 115.700 0.128 0.000 2.387 200 S HA -0.038 4.432 4.470 -0.000 0.000 0.226 200 S C 2.110 176.772 174.600 0.102 0.000 1.026 200 S CA 0.668 58.939 58.200 0.119 0.000 0.972 200 S CB -0.834 62.457 63.200 0.152 0.000 0.814 200 S HN 0.497 nan 8.310 nan 0.000 0.477 201 A N 1.493 124.386 122.820 0.123 0.000 1.858 201 A HA 0.062 4.382 4.320 -0.000 0.000 0.216 201 A C 2.003 179.652 177.584 0.107 0.000 1.190 201 A CA 1.485 53.581 52.037 0.099 0.000 0.617 201 A CB -1.256 17.813 19.000 0.115 0.000 0.827 201 A HN 0.585 nan 8.150 nan 0.000 0.443 202 F N 1.338 121.296 119.950 0.014 0.000 2.171 202 F HA -0.152 4.374 4.527 -0.000 0.000 0.300 202 F C 2.462 178.224 175.800 -0.063 0.000 1.090 202 F CA 2.214 60.216 58.000 0.004 0.000 1.293 202 F CB -0.516 38.504 39.000 0.032 0.000 1.013 202 F HN 0.208 nan 8.300 nan 0.000 0.486 203 T N 1.084 115.685 114.554 0.079 0.000 2.746 203 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 203 T C 1.829 176.444 174.700 -0.143 0.000 1.039 203 T CA 1.524 63.601 62.100 -0.038 0.000 1.142 203 T CB -0.524 68.374 68.868 0.050 0.000 0.866 203 T HN 0.206 nan 8.240 nan 0.000 0.444 204 L N 1.361 122.534 121.223 -0.083 0.000 2.027 204 L HA 0.133 4.473 4.340 -0.000 0.000 0.206 204 L C 2.662 179.478 176.870 -0.090 0.000 1.074 204 L CA 1.881 56.690 54.840 -0.051 0.000 0.745 204 L CB -1.182 40.839 42.059 -0.063 0.000 0.898 204 L HN 0.218 nan 8.230 nan 0.000 0.433 205 A N -0.222 122.488 122.820 -0.184 0.000 1.892 205 A HA -0.318 4.002 4.320 -0.000 0.000 0.218 205 A C 2.542 179.818 177.584 -0.513 0.000 1.188 205 A CA 2.233 54.124 52.037 -0.244 0.000 0.631 205 A CB -0.774 18.104 19.000 -0.202 0.000 0.822 205 A HN 0.531 nan 8.150 nan 0.000 0.447 206 R N -0.463 119.494 120.500 -0.905 0.000 2.082 206 R HA -0.198 4.142 4.340 -0.000 0.000 0.234 206 R C 1.568 177.461 176.300 -0.678 0.000 1.136 206 R CA 2.088 57.398 56.100 -1.316 0.000 0.935 206 R CB -0.509 29.134 30.300 -1.094 0.000 0.842 206 R HN 0.445 nan 8.270 nan 0.000 0.430 207 D N -0.508 119.643 120.400 -0.415 0.000 2.182 207 D HA -0.143 4.497 4.640 -0.000 0.000 0.201 207 D C 1.329 177.360 176.300 -0.448 0.000 0.986 207 D CA 1.403 55.190 54.000 -0.356 0.000 0.847 207 D CB -0.172 40.459 40.800 -0.282 0.000 0.942 207 D HN 0.517 nan 8.370 nan 0.000 0.467 208 H N -1.445 117.488 119.070 -0.228 0.000 2.551 208 H HA 0.336 4.892 4.556 -0.000 0.000 0.271 208 H C 1.334 176.589 175.328 -0.122 0.000 0.984 208 H CA 0.502 56.456 56.048 -0.156 0.000 1.164 208 H CB 0.656 30.337 29.762 -0.136 0.000 1.437 208 H HN 0.114 nan 8.280 nan 0.000 0.550 209 G N 1.220 109.965 108.800 -0.092 0.000 2.198 209 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.260 209 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.260 209 G C 0.270 175.241 174.900 0.118 0.000 1.025 209 G CA 0.379 45.501 45.100 0.036 0.000 0.769 209 G HN 0.290 nan 8.290 nan 0.000 0.507 210 M N 2.093 121.741 119.600 0.080 0.000 2.194 210 M HA 0.480 4.960 4.480 -0.000 0.000 0.347 210 M C -1.783 174.612 176.300 0.159 0.000 1.439 210 M CA -2.816 52.534 55.300 0.082 0.000 1.131 210 M CB 0.482 33.094 32.600 0.020 0.000 1.733 210 M HN 0.056 nan 8.290 nan 0.000 0.467 211 P HA 0.300 nan 4.420 nan 0.000 0.274 211 P C -1.106 176.236 177.300 0.071 0.000 1.231 211 P CA 0.087 63.243 63.100 0.094 0.000 0.790 211 P CB 0.477 32.217 31.700 0.067 0.000 0.951 212 I N 2.166 122.786 120.570 0.084 0.000 2.509 212 I HA 0.417 4.587 4.170 -0.000 0.000 0.293 212 I C 0.550 176.722 176.117 0.092 0.000 1.020 212 I CA -0.802 60.552 61.300 0.089 0.000 1.088 212 I CB 2.086 40.168 38.000 0.137 0.000 1.267 212 I HN 0.022 nan 8.210 nan 0.000 0.430 213 R N 4.875 125.434 120.500 0.099 0.000 2.310 213 R HA 0.548 4.888 4.340 -0.000 0.000 0.324 213 R C -1.234 175.214 176.300 0.247 0.000 0.955 213 R CA -0.781 55.402 56.100 0.138 0.000 0.830 213 R CB 2.038 32.389 30.300 0.085 0.000 1.154 213 R HN 0.337 nan 8.270 nan 0.000 0.458 214 V N 5.993 126.045 119.914 0.229 0.000 2.383 214 V HA 0.488 4.608 4.120 -0.000 0.000 0.275 214 V C -0.166 176.111 176.094 0.304 0.000 1.036 214 V CA -0.453 61.988 62.300 0.234 0.000 0.889 214 V CB 0.371 32.282 31.823 0.146 0.000 0.985 214 V HN 0.672 nan 8.190 nan 0.000 0.459 215 F N 2.240 122.225 119.950 0.057 0.000 2.685 215 F HA 0.628 5.155 4.527 -0.000 0.000 0.315 215 F C -0.552 175.284 175.800 0.060 0.000 1.126 215 F CA -1.260 56.773 58.000 0.055 0.000 0.950 215 F CB 1.828 40.860 39.000 0.052 0.000 1.360 215 F HN 0.244 nan 8.300 nan 0.000 0.469 216 N N 2.388 121.087 118.700 -0.001 0.000 2.439 216 N HA 0.119 4.859 4.740 -0.000 0.000 0.243 216 N C 0.382 175.820 175.510 -0.120 0.000 1.088 216 N CA -0.207 52.789 53.050 -0.089 0.000 0.940 216 N CB 1.223 39.739 38.487 0.049 0.000 1.180 216 N HN 0.922 nan 8.380 nan 0.000 0.505 217 M N 2.796 122.169 119.600 -0.379 0.000 2.394 217 M HA 0.181 4.661 4.480 -0.000 0.000 0.264 217 M C 1.569 177.856 176.300 -0.023 0.000 1.073 217 M CA 1.091 56.283 55.300 -0.179 0.000 1.111 217 M CB -0.300 32.128 32.600 -0.287 0.000 1.401 217 M HN 0.464 nan 8.290 nan 0.000 0.448 218 G N -0.097 108.679 108.800 -0.040 0.000 2.679 218 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.212 218 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.212 218 G C 0.409 175.324 174.900 0.026 0.000 1.137 218 G CA -0.004 45.095 45.100 -0.003 0.000 0.787 218 G HN 0.390 nan 8.290 nan 0.000 0.534 219 K N 1.777 122.207 120.400 0.049 0.000 2.250 219 K HA 0.256 4.576 4.320 -0.000 0.000 0.280 219 K C -2.568 174.081 176.600 0.082 0.000 1.098 219 K CA -1.733 54.594 56.287 0.067 0.000 0.916 219 K CB 1.333 33.886 32.500 0.087 0.000 1.209 219 K HN -0.018 nan 8.250 nan 0.000 0.461 220 P HA -0.111 nan 4.420 nan 0.000 0.261 220 P C 0.801 178.139 177.300 0.063 0.000 1.173 220 P CA 0.980 64.117 63.100 0.061 0.000 0.760 220 P CB 0.669 32.395 31.700 0.043 0.000 0.783 221 G N 2.709 111.549 108.800 0.067 0.000 2.268 221 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.240 221 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.240 221 G C 1.227 176.169 174.900 0.071 0.000 1.010 221 G CA 0.499 45.633 45.100 0.057 0.000 0.618 221 G HN 0.664 nan 8.290 nan 0.000 0.516 222 A N 0.118 123.007 122.820 0.115 0.000 1.902 222 A HA 0.311 4.631 4.320 -0.000 0.000 0.217 222 A C 2.387 180.031 177.584 0.101 0.000 1.181 222 A CA 2.366 54.497 52.037 0.157 0.000 0.623 222 A CB -0.355 18.815 19.000 0.282 0.000 0.818 222 A HN 1.357 nan 8.150 nan 0.000 0.443 223 L N 0.079 121.394 121.223 0.153 0.000 2.012 223 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 223 L C 2.417 179.246 176.870 -0.069 0.000 1.073 223 L CA 2.539 57.380 54.840 0.001 0.000 0.748 223 L CB -0.739 41.406 42.059 0.142 0.000 0.891 223 L HN 0.477 nan 8.230 nan 0.000 0.431 224 R N -0.994 119.505 120.500 -0.002 0.000 2.081 224 R HA -0.188 4.152 4.340 -0.000 0.000 0.235 224 R C 2.317 178.603 176.300 -0.024 0.000 1.131 224 R CA 1.918 58.014 56.100 -0.007 0.000 0.960 224 R CB -0.239 30.067 30.300 0.010 0.000 0.856 224 R HN 0.580 nan 8.270 nan 0.000 0.436 225 Q N -0.332 119.456 119.800 -0.020 0.000 2.061 225 Q HA -0.144 4.196 4.340 -0.000 0.000 0.204 225 Q C 2.175 178.142 176.000 -0.055 0.000 0.984 225 Q CA 1.766 57.554 55.803 -0.025 0.000 0.846 225 Q CB -0.015 28.724 28.738 0.000 0.000 0.902 225 Q HN 0.204 nan 8.270 nan 0.000 0.421 226 V N 0.177 120.020 119.914 -0.118 0.000 2.332 226 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 226 V C 2.104 178.179 176.094 -0.031 0.000 1.055 226 V CA 1.508 63.712 62.300 -0.160 0.000 1.038 226 V CB -0.257 31.254 31.823 -0.519 0.000 0.651 226 V HN 0.209 nan 8.190 nan 0.000 0.450 227 V N 0.252 120.154 119.914 -0.019 0.000 2.719 227 V HA -0.099 4.021 4.120 -0.000 0.000 0.252 227 V C 2.130 178.201 176.094 -0.038 0.000 1.065 227 V CA 1.942 64.297 62.300 0.092 0.000 1.086 227 V CB -0.547 31.326 31.823 0.083 0.000 0.700 227 V HN 0.788 nan 8.190 nan 0.000 0.467 228 T N -2.401 112.118 114.554 -0.058 0.000 3.186 228 T HA 0.588 4.938 4.350 -0.000 0.000 0.257 228 T C 0.480 175.124 174.700 -0.093 0.000 1.029 228 T CA 0.375 62.429 62.100 -0.077 0.000 0.916 228 T CB 0.430 69.271 68.868 -0.044 0.000 1.041 228 T HN 0.594 nan 8.240 nan 0.000 0.562 229 G N -0.264 108.470 108.800 -0.110 0.000 2.356 229 G HA2 0.404 4.364 3.960 -0.000 0.000 0.294 229 G HA3 0.404 4.364 3.960 -0.000 0.000 0.294 229 G C -0.112 174.742 174.900 -0.077 0.000 1.423 229 G CA -0.305 44.740 45.100 -0.091 0.000 0.806 229 G HN -0.065 nan 8.290 nan 0.000 0.527 230 T N 0.145 114.667 114.554 -0.055 0.000 3.044 230 T HA 0.147 4.497 4.350 -0.000 0.000 0.250 230 T C 1.740 176.436 174.700 -0.007 0.000 1.081 230 T CA 0.781 62.863 62.100 -0.030 0.000 1.040 230 T CB 0.242 69.092 68.868 -0.030 0.000 0.962 230 T HN 0.373 nan 8.240 nan 0.000 0.506 231 E N 1.369 121.563 120.200 -0.009 0.000 2.051 231 E HA 0.061 4.411 4.350 -0.000 0.000 0.189 231 E C 0.853 177.461 176.600 0.014 0.000 0.979 231 E CA 0.568 56.969 56.400 0.002 0.000 0.803 231 E CB 0.047 29.746 29.700 -0.001 0.000 0.761 231 E HN 0.403 nan 8.360 nan 0.000 0.451 232 E N 0.936 121.146 120.200 0.017 0.000 2.366 232 E HA 0.221 4.571 4.350 -0.000 0.000 0.266 232 E C 0.584 177.224 176.600 0.068 0.000 1.015 232 E CA 0.617 57.043 56.400 0.043 0.000 0.906 232 E CB 0.624 30.350 29.700 0.044 0.000 0.979 232 E HN 0.311 nan 8.360 nan 0.000 0.443 233 G N 3.483 112.335 108.800 0.087 0.000 2.642 233 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.231 233 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.231 233 G C -0.487 174.455 174.900 0.070 0.000 1.338 233 G CA -0.213 44.953 45.100 0.111 0.000 0.883 233 G HN 0.517 nan 8.290 nan 0.000 0.570 234 T N 1.170 115.778 114.554 0.090 0.000 2.792 234 T HA 0.652 5.002 4.350 -0.000 0.000 0.280 234 T C 0.056 174.807 174.700 0.086 0.000 0.990 234 T CA 0.186 62.332 62.100 0.077 0.000 0.960 234 T CB 1.568 70.482 68.868 0.076 0.000 0.939 234 T HN 0.774 nan 8.240 nan 0.000 0.439 235 T N 3.778 118.371 114.554 0.065 0.000 2.837 235 T HA 0.595 4.945 4.350 -0.000 0.000 0.285 235 T C -0.160 174.551 174.700 0.018 0.000 0.984 235 T CA -0.440 61.691 62.100 0.052 0.000 1.049 235 T CB 0.404 69.298 68.868 0.045 0.000 0.947 235 T HN 0.331 nan 8.240 nan 0.000 0.472 236 I N 3.773 124.345 120.570 0.003 0.000 2.410 236 I HA 0.522 4.692 4.170 -0.000 0.000 0.286 236 I C 0.229 176.193 176.117 -0.255 0.000 1.009 236 I CA -0.325 60.931 61.300 -0.074 0.000 1.111 236 I CB 1.037 39.078 38.000 0.067 0.000 1.262 236 I HN 0.894 nan 8.210 nan 0.000 0.443 237 C N 1.631 120.648 119.300 -0.472 0.000 3.335 237 C HA 0.675 5.135 4.460 -0.000 0.000 0.356 237 C C -0.150 174.342 174.990 -0.830 0.000 1.570 237 C CA -1.103 57.549 59.018 -0.609 0.000 1.271 237 C CB 1.219 28.850 27.740 -0.182 0.000 1.873 237 C HN 0.820 nan 8.230 nan 0.000 0.439 238 E N 0.821 120.792 120.200 -0.380 0.000 2.417 238 E HA 0.434 4.784 4.350 -0.000 0.000 0.261 238 E C 0.806 177.414 176.600 0.013 0.000 1.000 238 E CA 0.490 56.858 56.400 -0.053 0.000 0.919 238 E CB 0.516 30.277 29.700 0.102 0.000 0.955 238 E HN 1.004 nan 8.360 nan 0.000 0.455 239 G N 3.190 112.050 108.800 0.099 0.000 2.559 239 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.235 239 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.235 239 G C 0.789 175.704 174.900 0.025 0.000 1.266 239 G CA 0.100 45.264 45.100 0.106 0.000 0.847 239 G HN 0.925 nan 8.290 nan 0.000 0.583 240 H N 0.288 119.380 119.070 0.038 0.000 2.546 240 H HA -0.125 4.431 4.556 -0.000 0.000 0.277 240 H C 1.542 176.845 175.328 -0.043 0.000 1.004 240 H CA 1.470 57.526 56.048 0.013 0.000 1.231 240 H CB -0.373 29.407 29.762 0.031 0.000 1.382 240 H HN 0.819 nan 8.280 nan 0.000 0.580 241 H N -0.105 118.511 119.070 -0.757 0.000 2.556 241 H HA 0.060 4.616 4.556 -0.000 0.000 0.268 241 H C -0.143 174.921 175.328 -0.439 0.000 0.996 241 H CA -0.050 55.605 56.048 -0.655 0.000 1.157 241 H CB -0.295 29.049 29.762 -0.697 0.000 1.355 241 H HN 0.431 nan 8.280 nan 0.000 0.597 242 H N 0.000 118.854 119.070 -0.360 0.000 2.539 242 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 242 H CA 0.000 55.919 56.048 -0.214 0.000 1.023 242 H CB 0.000 29.617 29.762 -0.241 0.000 1.292 242 H HN 0.000 nan 8.280 nan 0.000 0.496