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 3dzb_1_B DATA FIRST_RESID 4 DATA SEQUENCE KTIYIAGLGL IGGSLALGIK RDHPDYEILG YNRSDYSRNI ALERGIVDRA DATA SEQUENCE TGDFKEFAPL ADVIILAVPI KQTXAYLKEL ADLDLKDNVI ITDAGSTKRE DATA SEQUENCE IVEAAERYLT GKNVQFVGSH PXAGSHXXXX XAADVTLFEN AYYIFTPTSL DATA SEQUENCE TKETTIPELK DILSGLKSRY VEIDAAEHDR VTSQISHFPH LLASGLXEQA DATA SEQUENCE ADYAQAHEXT NHFAAGGFRD XTRIAESEPG XWASILXTNG PAVLDRIEDF DATA SEQUENCE KKRLDHVADL IKAEDESAIW EFFDNGRKKR KE 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.406 176.600 -0.324 0.000 0.988 4 K CA 0.000 56.096 56.287 -0.318 0.000 0.838 4 K CB 0.000 32.051 32.500 -0.748 0.000 1.064 5 T N 3.994 118.387 114.554 -0.269 0.000 2.792 5 T HA 0.547 3.485 4.350 -2.353 0.000 0.280 5 T C -0.364 174.235 174.700 -0.169 0.000 0.990 5 T CA -0.735 61.252 62.100 -0.188 0.000 0.960 5 T CB 0.576 69.353 68.868 -0.152 0.000 0.939 5 T HN 0.321 nan 8.240 nan 0.000 0.439 6 I N 3.179 123.690 120.570 -0.098 0.000 2.436 6 I HA 0.315 3.074 4.170 -2.353 0.000 0.289 6 I C -1.125 175.065 176.117 0.120 0.000 1.010 6 I CA -1.019 60.273 61.300 -0.014 0.000 1.098 6 I CB 1.551 39.546 38.000 -0.008 0.000 1.266 6 I HN 0.609 nan 8.210 nan 0.000 0.434 7 Y N 7.369 127.664 120.300 -0.009 0.000 2.342 7 Y HA 0.542 3.681 4.550 -2.353 0.000 0.338 7 Y C -0.509 175.442 175.900 0.085 0.000 0.965 7 Y CA -1.362 56.763 58.100 0.042 0.000 1.159 7 Y CB 1.018 39.488 38.460 0.017 0.000 1.157 7 Y HN 0.391 nan 8.280 nan 0.000 0.486 8 I N 6.441 127.050 120.570 0.065 0.000 2.359 8 I HA 0.429 3.187 4.170 -2.353 0.000 0.284 8 I C -0.181 175.862 176.117 -0.124 0.000 1.018 8 I CA -0.833 60.451 61.300 -0.028 0.000 1.173 8 I CB 1.060 39.103 38.000 0.072 0.000 1.326 8 I HN 0.744 nan 8.210 nan 0.000 0.462 9 A N 4.925 127.635 122.820 -0.184 0.000 2.310 9 A HA 0.750 3.658 4.320 -2.353 0.000 0.300 9 A C 0.791 178.473 177.584 0.163 0.000 1.269 9 A CA 0.546 52.596 52.037 0.022 0.000 0.909 9 A CB 0.193 19.179 19.000 -0.023 0.000 1.144 9 A HN 1.030 nan 8.150 nan 0.000 0.540 10 G N 0.876 109.777 108.800 0.169 0.000 3.400 10 G HA2 0.008 2.556 3.960 -2.353 0.000 0.111 10 G HA3 0.008 2.556 3.960 -2.353 0.000 0.111 10 G C 0.395 175.317 174.900 0.037 0.000 2.370 10 G CA -0.022 45.143 45.100 0.108 0.000 1.153 10 G HN 1.366 nan 8.290 nan 0.000 0.329 11 L N 0.586 121.836 121.223 0.046 0.000 4.232 11 L HA -0.170 2.758 4.340 -2.353 0.000 0.415 11 L C 1.334 178.215 176.870 0.017 0.000 1.168 11 L CA 0.510 55.367 54.840 0.029 0.000 0.966 11 L CB -2.003 40.058 42.059 0.003 0.000 2.052 11 L HN 1.021 nan 8.230 nan 0.000 0.887 12 G N -0.438 108.379 108.800 0.028 0.000 2.641 12 G HA2 0.416 2.964 3.960 -2.353 0.000 0.239 12 G HA3 0.416 2.964 3.960 -2.353 0.000 0.239 12 G C 0.707 175.619 174.900 0.019 0.000 1.402 12 G CA 0.066 45.179 45.100 0.020 0.000 1.046 12 G HN 0.046 nan 8.290 nan 0.000 0.565 13 L N -0.235 120.989 121.223 0.001 0.000 1.971 13 L HA -0.136 2.793 4.340 -2.353 0.000 0.215 13 L C 2.615 179.483 176.870 -0.002 0.000 1.072 13 L CA 1.810 56.629 54.840 -0.034 0.000 0.758 13 L CB -0.426 41.573 42.059 -0.100 0.000 0.889 13 L HN 0.399 nan 8.230 nan 0.000 0.433 14 I N -0.036 120.560 120.570 0.044 0.000 2.142 14 I HA -0.174 2.584 4.170 -2.353 0.000 0.240 14 I C 2.624 178.868 176.117 0.212 0.000 1.078 14 I CA 1.568 62.974 61.300 0.178 0.000 1.343 14 I CB -2.286 35.815 38.000 0.169 0.000 1.046 14 I HN 0.450 nan 8.210 nan 0.000 0.405 15 G N 0.448 109.325 108.800 0.128 0.000 2.432 15 G HA2 -0.160 2.388 3.960 -2.353 0.000 0.219 15 G HA3 -0.160 2.388 3.960 -2.353 0.000 0.219 15 G C 1.720 176.690 174.900 0.117 0.000 1.135 15 G CA 0.876 46.046 45.100 0.115 0.000 0.767 15 G HN 0.497 nan 8.290 nan 0.000 0.550 16 G N 0.597 109.455 108.800 0.095 0.000 2.394 16 G HA2 -0.099 2.449 3.960 -2.353 0.000 0.214 16 G HA3 -0.099 2.449 3.960 -2.353 0.000 0.214 16 G C 2.106 177.072 174.900 0.111 0.000 1.176 16 G CA 1.315 46.463 45.100 0.080 0.000 0.786 16 G HN 0.403 nan 8.290 nan 0.000 0.533 17 S N 0.575 116.359 115.700 0.140 0.000 2.382 17 S HA 0.006 3.065 4.470 -2.353 0.000 0.228 17 S C 2.283 177.094 174.600 0.351 0.000 1.027 17 S CA 0.640 58.958 58.200 0.196 0.000 0.991 17 S CB -0.239 63.013 63.200 0.086 0.000 0.823 17 S HN 0.280 nan 8.310 nan 0.000 0.469 18 L N 1.041 122.486 121.223 0.370 0.000 2.083 18 L HA -0.160 2.768 4.340 -2.353 0.000 0.209 18 L C 2.772 179.739 176.870 0.162 0.000 1.083 18 L CA 1.104 56.077 54.840 0.221 0.000 0.752 18 L CB -0.742 41.386 42.059 0.115 0.000 0.899 18 L HN 0.335 nan 8.230 nan 0.000 0.433 19 A N 0.421 123.330 122.820 0.148 0.000 1.845 19 A HA -0.193 2.715 4.320 -2.353 0.000 0.215 19 A C 2.223 179.878 177.584 0.119 0.000 1.195 19 A CA 1.489 53.600 52.037 0.124 0.000 0.616 19 A CB -0.825 18.239 19.000 0.106 0.000 0.832 19 A HN 0.314 nan 8.150 nan 0.000 0.443 20 L N -0.628 120.662 121.223 0.111 0.000 1.990 20 L HA -0.195 2.734 4.340 -2.353 0.000 0.213 20 L C 2.873 179.803 176.870 0.101 0.000 1.072 20 L CA 1.368 56.262 54.840 0.091 0.000 0.755 20 L CB -1.085 41.019 42.059 0.075 0.000 0.889 20 L HN 0.527 nan 8.230 nan 0.000 0.432 21 G N 0.027 108.909 108.800 0.137 0.000 2.475 21 G HA2 -0.245 2.303 3.960 -2.353 0.000 0.220 21 G HA3 -0.245 2.303 3.960 -2.353 0.000 0.220 21 G C 1.553 176.524 174.900 0.119 0.000 1.125 21 G CA 0.888 46.070 45.100 0.137 0.000 0.755 21 G HN 0.342 nan 8.290 nan 0.000 0.565 22 I N -0.249 120.402 120.570 0.135 0.000 2.333 22 I HA -0.035 2.723 4.170 -2.353 0.000 0.246 22 I C 2.720 178.932 176.117 0.160 0.000 1.106 22 I CA 0.771 62.175 61.300 0.174 0.000 1.411 22 I CB -0.118 37.993 38.000 0.186 0.000 1.082 22 I HN 0.074 nan 8.210 nan 0.000 0.420 23 K N 0.574 121.044 120.400 0.116 0.000 2.097 23 K HA -0.186 2.722 4.320 -2.353 0.000 0.206 23 K C 2.162 178.775 176.600 0.021 0.000 1.049 23 K CA 0.919 57.251 56.287 0.074 0.000 0.933 23 K CB -0.202 32.337 32.500 0.065 0.000 0.717 23 K HN 0.200 nan 8.250 nan 0.000 0.442 24 R N 1.535 122.049 120.500 0.023 0.000 2.168 24 R HA -0.183 2.745 4.340 -2.353 0.000 0.242 24 R C 0.342 176.596 176.300 -0.077 0.000 1.123 24 R CA 2.362 58.455 56.100 -0.013 0.000 0.928 24 R CB -0.164 30.139 30.300 0.004 0.000 0.873 24 R HN 0.327 nan 8.270 nan 0.000 0.434 25 D N -1.259 119.054 120.400 -0.145 0.000 3.008 25 D HA 0.105 3.333 4.640 -2.353 0.000 0.312 25 D C -0.557 175.338 176.300 -0.676 0.000 1.361 25 D CA -0.123 53.684 54.000 -0.323 0.000 0.858 25 D CB 0.438 41.041 40.800 -0.328 0.000 1.098 25 D HN 0.364 nan 8.370 nan 0.000 0.482 26 H N 0.749 119.687 119.070 -0.221 0.000 3.383 26 H HA 0.121 3.265 4.556 -2.353 0.000 0.204 26 H C -2.315 172.836 175.328 -0.295 0.000 1.262 26 H CA -0.629 55.144 56.048 -0.460 0.000 1.350 26 H CB 1.133 30.404 29.762 -0.818 0.000 2.400 26 H HN 0.101 nan 8.280 nan 0.000 0.547 27 P HA 0.010 nan 4.420 nan 0.000 0.253 27 P C 0.497 177.800 177.300 0.005 0.000 1.281 27 P CA 0.568 63.655 63.100 -0.022 0.000 0.792 27 P CB 0.308 31.990 31.700 -0.029 0.000 1.193 28 D N -2.873 117.527 120.400 0.001 0.000 2.433 28 D HA -0.010 3.219 4.640 -2.353 0.000 0.211 28 D C 0.177 176.594 176.300 0.195 0.000 1.114 28 D CA -0.295 53.745 54.000 0.067 0.000 0.837 28 D CB -0.313 40.518 40.800 0.052 0.000 0.984 28 D HN 0.021 nan 8.370 nan 0.000 0.505 29 Y N 2.001 122.322 120.300 0.036 0.000 2.304 29 Y HA 0.303 3.441 4.550 -2.353 0.000 0.327 29 Y C 0.856 176.754 175.900 -0.003 0.000 1.209 29 Y CA -1.368 56.735 58.100 0.005 0.000 1.299 29 Y CB 0.584 39.042 38.460 -0.002 0.000 1.249 29 Y HN -0.058 nan 8.280 nan 0.000 0.519 30 E N 3.592 123.855 120.200 0.105 0.000 2.167 30 E HA 0.300 3.238 4.350 -2.353 0.000 0.284 30 E C -1.204 175.409 176.600 0.021 0.000 1.016 30 E CA -0.518 55.899 56.400 0.027 0.000 0.817 30 E CB 0.510 30.183 29.700 -0.045 0.000 1.080 30 E HN 0.346 nan 8.360 nan 0.000 0.397 31 I N 6.571 127.169 120.570 0.046 0.000 2.307 31 I HA 0.239 2.997 4.170 -2.353 0.000 0.289 31 I C -0.150 176.005 176.117 0.064 0.000 1.021 31 I CA -0.533 60.810 61.300 0.070 0.000 1.224 31 I CB 0.685 38.746 38.000 0.102 0.000 1.376 31 I HN 0.495 nan 8.210 nan 0.000 0.470 32 L N 5.833 127.116 121.223 0.099 0.000 2.295 32 L HA 0.719 3.648 4.340 -2.353 0.000 0.285 32 L C 0.618 177.770 176.870 0.470 0.000 1.035 32 L CA -0.440 54.504 54.840 0.173 0.000 0.806 32 L CB 1.832 43.860 42.059 -0.052 0.000 1.214 32 L HN 0.646 nan 8.230 nan 0.000 0.426 33 G N 1.437 110.522 108.800 0.475 0.000 2.498 33 G HA2 0.536 3.085 3.960 -2.353 0.000 0.312 33 G HA3 0.536 3.085 3.960 -2.353 0.000 0.312 33 G C -2.202 172.994 174.900 0.492 0.000 1.230 33 G CA -0.337 45.001 45.100 0.397 0.000 0.968 33 G HN 0.455 nan 8.290 nan 0.000 0.481 34 Y N 0.767 121.180 120.300 0.189 0.000 2.462 34 Y HA 0.731 3.869 4.550 -2.353 0.000 0.346 34 Y C -0.966 174.984 175.900 0.084 0.000 0.976 34 Y CA -1.397 56.788 58.100 0.141 0.000 1.044 34 Y CB 2.474 40.992 38.460 0.098 0.000 1.230 34 Y HN 0.620 nan 8.280 nan 0.000 0.455 35 N N 2.938 121.016 118.700 -1.037 0.000 2.554 35 N HA 0.203 3.532 4.740 -2.353 0.000 0.271 35 N C -0.218 174.897 175.510 -0.658 0.000 1.081 35 N CA -0.633 51.947 53.050 -0.782 0.000 0.994 35 N CB 1.116 39.434 38.487 -0.281 0.000 1.641 35 N HN 0.733 nan 8.380 nan 0.000 0.511 36 R N 1.391 121.592 120.500 -0.498 0.000 2.148 36 R HA 0.147 3.075 4.340 -2.353 0.000 0.223 36 R C 0.465 176.726 176.300 -0.065 0.000 1.088 36 R CA 0.825 56.834 56.100 -0.152 0.000 0.985 36 R CB -0.254 30.064 30.300 0.030 0.000 0.880 36 R HN 0.285 nan 8.270 nan 0.000 0.451 37 S N 0.453 116.117 115.700 -0.060 0.000 2.481 37 S HA 0.074 3.133 4.470 -2.353 0.000 0.276 37 S C 0.129 174.737 174.600 0.012 0.000 1.247 37 S CA -0.818 57.386 58.200 0.005 0.000 1.053 37 S CB 0.775 63.999 63.200 0.040 0.000 0.925 37 S HN 0.272 nan 8.310 nan 0.000 0.491 38 D N 3.681 124.107 120.400 0.043 0.000 2.087 38 D HA -0.135 3.093 4.640 -2.353 0.000 0.192 38 D C 1.389 177.734 176.300 0.075 0.000 0.993 38 D CA 1.600 55.629 54.000 0.048 0.000 0.828 38 D CB -0.615 40.223 40.800 0.063 0.000 0.968 38 D HN 0.809 nan 8.370 nan 0.000 0.448 39 Y N 2.044 122.338 120.300 -0.010 0.000 1.997 39 Y HA -0.361 2.777 4.550 -2.353 0.000 0.265 39 Y C 2.602 178.498 175.900 -0.006 0.000 1.193 39 Y CA 2.835 60.932 58.100 -0.005 0.000 1.106 39 Y CB -0.899 37.559 38.460 -0.004 0.000 0.940 39 Y HN 0.073 nan 8.280 nan 0.000 0.494 40 S N -0.055 115.605 115.700 -0.066 0.000 2.423 40 S HA -0.169 2.890 4.470 -2.353 0.000 0.231 40 S C 2.188 176.713 174.600 -0.125 0.000 1.014 40 S CA 1.051 59.154 58.200 -0.163 0.000 0.965 40 S CB -0.566 62.616 63.200 -0.029 0.000 0.785 40 S HN 0.577 nan 8.310 nan 0.000 0.495 41 R N 1.485 121.938 120.500 -0.078 0.000 2.092 41 R HA 0.009 2.937 4.340 -2.353 0.000 0.231 41 R C 1.557 177.827 176.300 -0.050 0.000 1.119 41 R CA 1.369 57.435 56.100 -0.057 0.000 0.970 41 R CB -0.323 29.948 30.300 -0.047 0.000 0.864 41 R HN 0.460 nan 8.270 nan 0.000 0.440 42 N N 0.690 119.347 118.700 -0.071 0.000 2.216 42 N HA -0.116 3.212 4.740 -2.353 0.000 0.183 42 N C 1.892 177.346 175.510 -0.093 0.000 1.017 42 N CA 1.003 54.016 53.050 -0.063 0.000 0.861 42 N CB -0.105 38.351 38.487 -0.052 0.000 0.986 42 N HN 0.266 nan 8.380 nan 0.000 0.428 43 I N 1.445 121.913 120.570 -0.171 0.000 2.163 43 I HA -0.239 2.519 4.170 -2.353 0.000 0.243 43 I C 2.205 178.270 176.117 -0.086 0.000 1.085 43 I CA 1.029 62.229 61.300 -0.167 0.000 1.347 43 I CB -0.269 37.578 38.000 -0.255 0.000 1.044 43 I HN 0.057 nan 8.210 nan 0.000 0.408 44 A N -0.019 122.761 122.820 -0.067 0.000 2.125 44 A HA -0.150 2.758 4.320 -2.353 0.000 0.219 44 A C 2.070 179.652 177.584 -0.003 0.000 1.156 44 A CA 1.295 53.318 52.037 -0.023 0.000 0.671 44 A CB -0.388 18.609 19.000 -0.006 0.000 0.794 44 A HN 0.333 nan 8.150 nan 0.000 0.459 45 L N -0.358 120.860 121.223 -0.009 0.000 2.249 45 L HA 0.024 2.953 4.340 -2.353 0.000 0.207 45 L C 2.306 179.177 176.870 0.000 0.000 1.090 45 L CA 1.304 56.149 54.840 0.007 0.000 0.802 45 L CB -0.576 41.491 42.059 0.013 0.000 0.947 45 L HN 0.434 nan 8.230 nan 0.000 0.453 46 E N -0.054 120.137 120.200 -0.014 0.000 2.004 46 E HA -0.161 2.778 4.350 -2.353 0.000 0.192 46 E C 1.979 178.575 176.600 -0.007 0.000 0.987 46 E CA 0.692 57.085 56.400 -0.012 0.000 0.822 46 E CB -0.477 29.210 29.700 -0.022 0.000 0.779 46 E HN 0.358 nan 8.360 nan 0.000 0.458 47 R N 0.537 121.030 120.500 -0.013 0.000 2.438 47 R HA -0.090 2.838 4.340 -2.353 0.000 0.227 47 R C 1.074 177.377 176.300 0.005 0.000 1.153 47 R CA 0.620 56.717 56.100 -0.006 0.000 1.059 47 R CB -0.685 29.608 30.300 -0.012 0.000 0.831 47 R HN 0.445 nan 8.270 nan 0.000 0.487 48 G N 1.349 110.154 108.800 0.008 0.000 2.341 48 G HA2 -0.244 2.304 3.960 -2.353 0.000 0.292 48 G HA3 -0.244 2.304 3.960 -2.353 0.000 0.292 48 G C 0.688 175.604 174.900 0.028 0.000 1.021 48 G CA 0.213 45.324 45.100 0.018 0.000 0.905 48 G HN 0.245 nan 8.290 nan 0.000 0.508 49 I N -0.840 119.746 120.570 0.028 0.000 2.493 49 I HA 0.002 2.761 4.170 -2.353 0.000 0.254 49 I C 1.566 177.717 176.117 0.057 0.000 1.160 49 I CA 1.867 63.191 61.300 0.040 0.000 1.445 49 I CB -1.410 36.611 38.000 0.034 0.000 1.086 49 I HN 0.444 nan 8.210 nan 0.000 0.433 50 V N -2.938 117.010 119.914 0.057 0.000 3.114 50 V HA 0.492 3.200 4.120 -2.353 0.000 0.308 50 V C 0.380 176.509 176.094 0.058 0.000 1.168 50 V CA -0.845 61.498 62.300 0.073 0.000 1.015 50 V CB 2.387 34.272 31.823 0.102 0.000 1.050 50 V HN -0.111 nan 8.190 nan 0.000 0.433 51 D N 0.578 121.007 120.400 0.049 0.000 2.202 51 D HA 0.130 3.358 4.640 -2.353 0.000 0.214 51 D C 0.606 176.920 176.300 0.024 0.000 0.967 51 D CA 1.103 55.117 54.000 0.024 0.000 0.871 51 D CB 0.443 41.244 40.800 0.001 0.000 1.020 51 D HN 0.513 nan 8.370 nan 0.000 0.474 52 R N -0.143 120.368 120.500 0.018 0.000 2.740 52 R HA 0.725 3.653 4.340 -2.353 0.000 0.282 52 R C -0.907 175.554 176.300 0.268 0.000 0.969 52 R CA -0.533 55.602 56.100 0.058 0.000 0.918 52 R CB 2.595 32.801 30.300 -0.157 0.000 1.175 52 R HN 0.019 nan 8.270 nan 0.000 0.464 53 A N 0.708 123.766 122.820 0.395 0.000 2.532 53 A HA 0.824 3.732 4.320 -2.353 0.000 0.290 53 A C -1.013 176.736 177.584 0.275 0.000 1.143 53 A CA -0.624 51.664 52.037 0.418 0.000 0.728 53 A CB 2.386 21.497 19.000 0.187 0.000 1.317 53 A HN 0.540 nan 8.150 nan 0.000 0.414 54 T N -1.575 113.009 114.554 0.050 0.000 2.840 54 T HA 0.537 3.475 4.350 -2.353 0.000 0.317 54 T C 0.447 175.152 174.700 0.007 0.000 1.401 54 T CA 0.433 62.441 62.100 -0.154 0.000 1.028 54 T CB 1.382 69.827 68.868 -0.706 0.000 1.317 54 T HN 1.496 nan 8.240 nan 0.000 0.495 55 G N 0.867 109.684 108.800 0.027 0.000 3.159 55 G HA2 0.224 2.772 3.960 -2.353 0.000 0.232 55 G HA3 0.224 2.772 3.960 -2.353 0.000 0.232 55 G C -0.037 175.050 174.900 0.312 0.000 1.116 55 G CA -0.073 45.090 45.100 0.104 0.000 0.767 55 G HN 0.643 nan 8.290 nan 0.000 0.547 56 D N -0.093 120.415 120.400 0.179 0.000 2.479 56 D HA 0.247 3.475 4.640 -2.353 0.000 0.247 56 D C 1.071 177.381 176.300 0.017 0.000 1.119 56 D CA -1.179 52.880 54.000 0.099 0.000 0.922 56 D CB 0.148 40.935 40.800 -0.022 0.000 1.014 56 D HN -0.067 nan 8.370 nan 0.000 0.510 57 F N 4.255 124.065 119.950 -0.233 0.000 2.050 57 F HA -0.356 2.759 4.527 -2.353 0.000 0.294 57 F C 2.068 177.741 175.800 -0.211 0.000 1.113 57 F CA 2.592 60.255 58.000 -0.562 0.000 1.225 57 F CB -0.111 38.334 39.000 -0.924 0.000 0.953 57 F HN 0.452 nan 8.300 nan 0.000 0.501 58 K N 0.056 120.301 120.400 -0.259 0.000 2.519 58 K HA -0.180 2.728 4.320 -2.353 0.000 0.196 58 K C 1.868 178.303 176.600 -0.275 0.000 1.041 58 K CA 1.516 57.627 56.287 -0.294 0.000 0.954 58 K CB -0.587 31.869 32.500 -0.074 0.000 0.774 58 K HN 0.556 nan 8.250 nan 0.000 0.480 59 E N 0.264 120.285 120.200 -0.300 0.000 2.077 59 E HA -0.135 2.803 4.350 -2.353 0.000 0.193 59 E C 0.695 177.186 176.600 -0.182 0.000 0.989 59 E CA 1.064 57.294 56.400 -0.283 0.000 0.800 59 E CB 0.066 29.491 29.700 -0.459 0.000 0.746 59 E HN 0.429 nan 8.360 nan 0.000 0.452 60 F N -0.553 119.067 119.950 -0.549 0.000 2.695 60 F HA 0.339 3.454 4.527 -2.353 0.000 0.303 60 F C 1.808 177.064 175.800 -0.908 0.000 1.091 60 F CA 0.025 57.527 58.000 -0.829 0.000 1.300 60 F CB -0.693 37.553 39.000 -1.256 0.000 1.071 60 F HN 0.004 nan 8.300 nan 0.000 0.578 61 A N 1.524 124.021 122.820 -0.538 0.000 1.865 61 A HA -0.147 2.761 4.320 -2.353 0.000 0.217 61 A C -0.111 177.370 177.584 -0.171 0.000 1.191 61 A CA 1.762 53.615 52.037 -0.307 0.000 0.623 61 A CB -1.922 16.875 19.000 -0.339 0.000 0.826 61 A HN 0.194 nan 8.150 nan 0.000 0.444 62 P HA -0.071 nan 4.420 nan 0.000 0.222 62 P C 0.855 178.097 177.300 -0.096 0.000 1.147 62 P CA 0.755 63.798 63.100 -0.095 0.000 0.790 62 P CB -0.040 31.612 31.700 -0.079 0.000 0.780 63 L N -4.083 117.061 121.223 -0.132 0.000 2.928 63 L HA 0.647 3.576 4.340 -2.353 0.000 0.246 63 L C 0.090 176.872 176.870 -0.147 0.000 1.239 63 L CA -0.507 54.252 54.840 -0.135 0.000 1.035 63 L CB -1.048 40.917 42.059 -0.156 0.000 1.360 63 L HN -0.245 nan 8.230 nan 0.000 0.529 64 A N -0.212 122.539 122.820 -0.115 0.000 2.342 64 A HA 0.580 3.489 4.320 -2.353 0.000 0.323 64 A C 0.317 177.868 177.584 -0.055 0.000 1.125 64 A CA -0.455 51.536 52.037 -0.078 0.000 0.785 64 A CB 1.100 20.099 19.000 -0.001 0.000 1.221 64 A HN 0.246 nan 8.150 nan 0.000 0.463 65 D N 0.505 120.859 120.400 -0.077 0.000 2.249 65 D HA 0.068 3.296 4.640 -2.353 0.000 0.205 65 D C 0.271 176.538 176.300 -0.055 0.000 0.962 65 D CA 1.361 55.314 54.000 -0.079 0.000 0.860 65 D CB 0.787 41.511 40.800 -0.127 0.000 0.955 65 D HN 0.349 nan 8.370 nan 0.000 0.505 66 V N 0.912 120.801 119.914 -0.041 0.000 2.777 66 V HA 0.401 3.109 4.120 -2.353 0.000 0.306 66 V C -1.746 174.381 176.094 0.055 0.000 1.112 66 V CA -0.794 61.504 62.300 -0.004 0.000 0.917 66 V CB 2.115 33.911 31.823 -0.045 0.000 1.018 66 V HN -0.134 nan 8.190 nan 0.000 0.426 67 I N 7.318 127.943 120.570 0.092 0.000 2.389 67 I HA 0.530 3.289 4.170 -2.353 0.000 0.288 67 I C -0.563 175.621 176.117 0.112 0.000 0.999 67 I CA -0.504 60.872 61.300 0.126 0.000 1.129 67 I CB 1.892 39.988 38.000 0.160 0.000 1.288 67 I HN 0.456 nan 8.210 nan 0.000 0.444 68 I N 7.101 127.718 120.570 0.078 0.000 2.382 68 I HA 0.326 3.084 4.170 -2.353 0.000 0.285 68 I C -0.486 175.673 176.117 0.071 0.000 1.007 68 I CA -0.546 60.804 61.300 0.085 0.000 1.142 68 I CB 1.409 39.455 38.000 0.077 0.000 1.289 68 I HN 0.341 nan 8.210 nan 0.000 0.453 69 L N 6.567 127.858 121.223 0.113 0.000 2.283 69 L HA 0.473 3.401 4.340 -2.353 0.000 0.287 69 L C 0.677 177.608 176.870 0.102 0.000 1.073 69 L CA -0.143 54.769 54.840 0.119 0.000 0.822 69 L CB 0.990 43.146 42.059 0.163 0.000 1.186 69 L HN 0.701 nan 8.230 nan 0.000 0.436 70 A N 4.706 127.585 122.820 0.099 0.000 3.113 70 A HA 0.580 3.488 4.320 -2.353 0.000 0.307 70 A C -0.108 177.527 177.584 0.085 0.000 1.025 70 A CA -0.396 51.690 52.037 0.083 0.000 1.012 70 A CB 0.118 19.169 19.000 0.085 0.000 1.085 70 A HN 0.456 nan 8.150 nan 0.000 0.519 71 V N -3.945 116.020 119.914 0.086 0.000 3.158 71 V HA 0.738 3.446 4.120 -2.353 0.000 0.315 71 V C -2.976 173.115 176.094 -0.006 0.000 1.148 71 V CA -2.861 59.479 62.300 0.067 0.000 1.042 71 V CB 0.747 32.653 31.823 0.139 0.000 1.101 71 V HN 0.192 nan 8.190 nan 0.000 0.448 72 P HA 0.261 nan 4.420 nan 0.000 0.267 72 P C 1.145 178.386 177.300 -0.099 0.000 1.201 72 P CA 0.177 63.226 63.100 -0.084 0.000 0.775 72 P CB 0.358 32.005 31.700 -0.089 0.000 0.854 73 I N 0.630 121.132 120.570 -0.114 0.000 2.145 73 I HA -0.366 2.393 4.170 -2.353 0.000 0.244 73 I C 2.263 178.316 176.117 -0.106 0.000 1.075 73 I CA 1.821 63.058 61.300 -0.105 0.000 1.332 73 I CB -0.461 37.468 38.000 -0.119 0.000 1.033 73 I HN 0.425 nan 8.210 nan 0.000 0.410 74 K N 0.567 120.898 120.400 -0.116 0.000 2.032 74 K HA -0.228 2.680 4.320 -2.353 0.000 0.209 74 K C 2.231 178.717 176.600 -0.189 0.000 1.048 74 K CA 1.542 57.752 56.287 -0.127 0.000 0.927 74 K CB -0.233 32.198 32.500 -0.116 0.000 0.712 74 K HN 0.161 nan 8.250 nan 0.000 0.441 75 Q N 0.284 119.941 119.800 -0.238 0.000 2.124 75 Q HA -0.048 2.881 4.340 -2.353 0.000 0.202 75 Q C 0.412 176.145 176.000 -0.444 0.000 0.977 75 Q CA 1.016 56.555 55.803 -0.441 0.000 0.850 75 Q CB -0.486 28.006 28.738 -0.410 0.000 0.901 75 Q HN 0.364 nan 8.270 nan 0.000 0.429 79 Y N 1.529 121.645 120.300 -0.308 0.000 2.293 79 Y HA 0.054 3.192 4.550 -2.353 0.000 0.291 79 Y C 2.223 178.012 175.900 -0.186 0.000 1.137 79 Y CA 1.166 59.011 58.100 -0.425 0.000 1.202 79 Y CB -0.580 37.470 38.460 -0.683 0.000 0.990 79 Y HN 0.320 nan 8.280 nan 0.000 0.537 80 L N -0.132 121.104 121.223 0.023 0.000 2.017 80 L HA -0.265 2.664 4.340 -2.353 0.000 0.208 80 L C 2.591 179.438 176.870 -0.038 0.000 1.073 80 L CA 1.776 56.627 54.840 0.018 0.000 0.745 80 L CB -0.500 41.563 42.059 0.008 0.000 0.894 80 L HN 0.110 nan 8.230 nan 0.000 0.432 81 K N 0.352 120.607 120.400 -0.242 0.000 2.057 81 K HA -0.261 2.647 4.320 -2.353 0.000 0.207 81 K C 2.063 178.475 176.600 -0.314 0.000 1.049 81 K CA 1.790 57.657 56.287 -0.701 0.000 0.931 81 K CB -0.031 31.714 32.500 -1.257 0.000 0.714 81 K HN 0.267 nan 8.250 nan 0.000 0.440 82 E N 0.596 120.702 120.200 -0.157 0.000 2.153 82 E HA -0.183 2.755 4.350 -2.353 0.000 0.194 82 E C 2.025 178.670 176.600 0.075 0.000 0.988 82 E CA 0.776 57.164 56.400 -0.019 0.000 0.811 82 E CB -0.014 29.724 29.700 0.064 0.000 0.746 82 E HN 0.333 nan 8.360 nan 0.000 0.466 83 L N 0.308 121.604 121.223 0.121 0.000 2.141 83 L HA -0.119 2.810 4.340 -2.353 0.000 0.209 83 L C 2.566 179.474 176.870 0.063 0.000 1.094 83 L CA 0.884 55.810 54.840 0.143 0.000 0.763 83 L CB -0.361 41.801 42.059 0.171 0.000 0.908 83 L HN 0.228 nan 8.230 nan 0.000 0.437 84 A N -0.517 122.321 122.820 0.030 0.000 2.076 84 A HA -0.208 2.700 4.320 -2.353 0.000 0.220 84 A C 1.590 179.183 177.584 0.015 0.000 1.160 84 A CA 1.867 53.920 52.037 0.027 0.000 0.653 84 A CB -0.330 18.692 19.000 0.038 0.000 0.801 84 A HN 0.377 nan 8.150 nan 0.000 0.455 85 D N -1.008 119.394 120.400 0.004 0.000 2.360 85 D HA 0.235 3.463 4.640 -2.353 0.000 0.210 85 D C 0.565 176.868 176.300 0.005 0.000 1.047 85 D CA 0.082 54.083 54.000 0.001 0.000 0.854 85 D CB 0.115 40.908 40.800 -0.012 0.000 0.936 85 D HN 0.392 nan 8.370 nan 0.000 0.514 86 L N 1.190 122.419 121.223 0.010 0.000 2.454 86 L HA 0.228 3.156 4.340 -2.353 0.000 0.256 86 L C 0.588 177.455 176.870 -0.006 0.000 1.136 86 L CA -0.777 54.061 54.840 -0.002 0.000 0.804 86 L CB 0.673 42.724 42.059 -0.012 0.000 1.181 86 L HN -0.077 nan 8.230 nan 0.000 0.469 87 D N 1.890 122.280 120.400 -0.016 0.000 2.467 87 D HA 0.313 3.541 4.640 -2.353 0.000 0.220 87 D C -0.489 175.798 176.300 -0.022 0.000 1.103 87 D CA -0.299 53.692 54.000 -0.014 0.000 0.886 87 D CB 0.603 41.394 40.800 -0.015 0.000 1.025 87 D HN 0.272 nan 8.370 nan 0.000 0.514 88 L N 0.938 122.153 121.223 -0.013 0.000 2.469 88 L HA 0.373 3.301 4.340 -2.353 0.000 0.253 88 L C 1.274 178.134 176.870 -0.017 0.000 1.143 88 L CA -1.127 53.703 54.840 -0.017 0.000 0.804 88 L CB 0.633 42.693 42.059 0.002 0.000 1.214 88 L HN 0.094 nan 8.230 nan 0.000 0.476 89 K N 0.099 120.486 120.400 -0.021 0.000 2.319 89 K HA 0.055 2.964 4.320 -2.353 0.000 0.265 89 K C -0.875 175.718 176.600 -0.012 0.000 1.000 89 K CA -0.281 55.992 56.287 -0.023 0.000 0.943 89 K CB 0.251 32.731 32.500 -0.033 0.000 0.950 89 K HN 0.392 nan 8.250 nan 0.000 0.485 90 D N 1.631 122.023 120.400 -0.013 0.000 2.401 90 D HA -0.007 3.221 4.640 -2.353 0.000 0.254 90 D C 0.216 176.512 176.300 -0.005 0.000 1.192 90 D CA 0.892 54.888 54.000 -0.007 0.000 0.885 90 D CB 0.129 40.923 40.800 -0.009 0.000 1.147 90 D HN 0.518 nan 8.370 nan 0.000 0.478 91 N N 1.459 120.161 118.700 0.004 0.000 2.782 91 N HA -0.206 3.123 4.740 -2.353 0.000 0.251 91 N C -0.417 175.098 175.510 0.007 0.000 1.101 91 N CA 0.470 53.524 53.050 0.007 0.000 0.764 91 N CB -1.010 37.475 38.487 -0.002 0.000 1.122 91 N HN 0.257 nan 8.380 nan 0.000 0.561 92 V N 0.778 120.698 119.914 0.011 0.000 2.901 92 V HA 0.122 2.831 4.120 -2.353 0.000 0.307 92 V C 0.873 176.987 176.094 0.033 0.000 1.084 92 V CA 0.144 62.451 62.300 0.011 0.000 1.184 92 V CB 0.371 32.205 31.823 0.017 0.000 0.941 92 V HN 0.210 nan 8.190 nan 0.000 0.493 93 I N 7.094 127.677 120.570 0.022 0.000 2.315 93 I HA 0.412 3.171 4.170 -2.353 0.000 0.291 93 I C -0.112 176.051 176.117 0.076 0.000 1.006 93 I CA -0.082 61.239 61.300 0.035 0.000 1.265 93 I CB 1.079 39.075 38.000 -0.007 0.000 1.387 93 I HN 0.483 nan 8.210 nan 0.000 0.475 94 I N 5.766 126.423 120.570 0.144 0.000 2.569 94 I HA 0.503 3.261 4.170 -2.353 0.000 0.296 94 I C -0.224 176.018 176.117 0.208 0.000 1.028 94 I CA -0.268 61.169 61.300 0.229 0.000 1.082 94 I CB 2.299 40.500 38.000 0.335 0.000 1.264 94 I HN 0.536 nan 8.210 nan 0.000 0.429 95 T N 0.956 115.613 114.554 0.172 0.000 2.838 95 T HA 0.424 3.362 4.350 -2.353 0.000 0.292 95 T C -0.810 174.015 174.700 0.209 0.000 1.113 95 T CA -0.757 61.368 62.100 0.041 0.000 1.008 95 T CB 2.362 71.236 68.868 0.009 0.000 1.259 95 T HN 0.576 nan 8.240 nan 0.000 0.520 96 D N -0.898 119.586 120.400 0.139 0.000 2.589 96 D HA 0.745 3.973 4.640 -2.353 0.000 0.268 96 D C 0.116 176.442 176.300 0.044 0.000 1.182 96 D CA -0.432 53.658 54.000 0.150 0.000 1.087 96 D CB 1.094 42.007 40.800 0.189 0.000 1.186 96 D HN 0.776 nan 8.370 nan 0.000 0.620 97 A N -0.765 122.056 122.820 0.003 0.000 2.431 97 A HA 0.458 3.366 4.320 -2.353 0.000 0.221 97 A C 0.576 178.118 177.584 -0.070 0.000 1.291 97 A CA 0.231 52.246 52.037 -0.036 0.000 1.135 97 A CB -0.579 18.428 19.000 0.011 0.000 1.095 97 A HN 0.531 nan 8.150 nan 0.000 0.461 98 G N -0.165 108.572 108.800 -0.106 0.000 2.569 98 G HA2 0.410 2.959 3.960 -2.353 0.000 0.249 98 G HA3 0.410 2.959 3.960 -2.353 0.000 0.249 98 G C 0.801 175.457 174.900 -0.407 0.000 1.216 98 G CA 0.609 45.595 45.100 -0.190 0.000 0.845 98 G HN 0.244 nan 8.290 nan 0.000 0.568 99 S N -0.680 114.744 115.700 -0.460 0.000 2.489 99 S HA 0.020 3.078 4.470 -2.353 0.000 0.228 99 S C 1.460 175.903 174.600 -0.263 0.000 0.995 99 S CA 1.053 58.838 58.200 -0.691 0.000 0.934 99 S CB -0.090 62.838 63.200 -0.453 0.000 0.771 99 S HN 0.967 nan 8.310 nan 0.000 0.522 100 T N -0.959 113.506 114.554 -0.148 0.000 2.918 100 T HA 0.678 3.617 4.350 -2.353 0.000 0.286 100 T C 0.238 174.900 174.700 -0.062 0.000 1.026 100 T CA -0.771 61.359 62.100 0.050 0.000 1.031 100 T CB 2.194 71.073 68.868 0.018 0.000 1.046 100 T HN -0.238 nan 8.240 nan 0.000 0.479 101 K N -0.196 120.189 120.400 -0.025 0.000 2.354 101 K HA 0.389 3.298 4.320 -2.353 0.000 0.210 101 K C 2.400 179.003 176.600 0.005 0.000 1.184 101 K CA -0.326 55.904 56.287 -0.096 0.000 0.880 101 K CB -0.240 32.107 32.500 -0.256 0.000 1.328 101 K HN 0.359 nan 8.250 nan 0.000 0.466 102 R N 1.636 122.162 120.500 0.044 0.000 2.222 102 R HA -0.250 2.678 4.340 -2.353 0.000 0.235 102 R C 1.889 178.203 176.300 0.025 0.000 1.112 102 R CA 2.359 58.486 56.100 0.044 0.000 0.897 102 R CB -0.749 29.583 30.300 0.054 0.000 0.882 102 R HN 0.384 nan 8.270 nan 0.000 0.429 103 E N -0.112 120.097 120.200 0.015 0.000 2.058 103 E HA -0.175 2.763 4.350 -2.353 0.000 0.194 103 E C 2.201 178.794 176.600 -0.012 0.000 0.997 103 E CA 1.467 57.864 56.400 -0.004 0.000 0.801 103 E CB -0.240 29.456 29.700 -0.007 0.000 0.746 103 E HN 0.394 nan 8.360 nan 0.000 0.450 104 I N 0.696 121.267 120.570 0.000 0.000 2.208 104 I HA -0.274 2.484 4.170 -2.353 0.000 0.245 104 I C 2.385 178.510 176.117 0.013 0.000 1.097 104 I CA 0.850 62.155 61.300 0.008 0.000 1.363 104 I CB -0.252 37.769 38.000 0.035 0.000 1.051 104 I HN 0.019 nan 8.210 nan 0.000 0.413 105 V N 0.683 120.639 119.914 0.069 0.000 2.343 105 V HA -0.265 2.443 4.120 -2.353 0.000 0.247 105 V C 2.369 178.463 176.094 -0.000 0.000 1.051 105 V CA 1.845 64.217 62.300 0.121 0.000 1.036 105 V CB -0.555 31.355 31.823 0.146 0.000 0.654 105 V HN 0.435 nan 8.190 nan 0.000 0.451 106 E N 0.102 120.286 120.200 -0.028 0.000 2.051 106 E HA -0.216 2.723 4.350 -2.353 0.000 0.192 106 E C 2.352 178.856 176.600 -0.161 0.000 0.991 106 E CA 1.329 57.683 56.400 -0.077 0.000 0.799 106 E CB -0.336 29.323 29.700 -0.068 0.000 0.748 106 E HN 0.598 nan 8.360 nan 0.000 0.449 107 A N 1.505 124.231 122.820 -0.158 0.000 1.908 107 A HA -0.172 2.736 4.320 -2.353 0.000 0.218 107 A C 2.382 179.822 177.584 -0.240 0.000 1.181 107 A CA 1.874 53.778 52.037 -0.222 0.000 0.627 107 A CB -0.628 18.346 19.000 -0.043 0.000 0.818 107 A HN 0.306 nan 8.150 nan 0.000 0.445 108 A N -0.355 122.308 122.820 -0.261 0.000 1.930 108 A HA -0.126 2.782 4.320 -2.353 0.000 0.217 108 A C 1.914 179.338 177.584 -0.266 0.000 1.175 108 A CA 1.501 53.288 52.037 -0.416 0.000 0.627 108 A CB -0.436 17.864 19.000 -1.167 0.000 0.815 108 A HN 0.651 nan 8.150 nan 0.000 0.443 109 E N -0.702 119.383 120.200 -0.190 0.000 2.107 109 E HA -0.168 2.770 4.350 -2.353 0.000 0.191 109 E C 2.264 178.779 176.600 -0.141 0.000 0.982 109 E CA 0.982 57.318 56.400 -0.108 0.000 0.809 109 E CB -0.187 29.478 29.700 -0.058 0.000 0.756 109 E HN 0.657 nan 8.360 nan 0.000 0.459 110 R N 0.444 120.790 120.500 -0.256 0.000 2.075 110 R HA -0.154 2.774 4.340 -2.353 0.000 0.232 110 R C 1.696 177.819 176.300 -0.295 0.000 1.126 110 R CA 1.457 57.347 56.100 -0.351 0.000 0.963 110 R CB -0.114 29.820 30.300 -0.610 0.000 0.858 110 R HN 0.256 nan 8.270 nan 0.000 0.435 111 Y N -0.366 119.892 120.300 -0.070 0.000 2.389 111 Y HA 0.093 3.231 4.550 -2.353 0.000 0.292 111 Y C 1.859 177.728 175.900 -0.051 0.000 1.117 111 Y CA 0.131 58.196 58.100 -0.059 0.000 1.195 111 Y CB 0.334 38.754 38.460 -0.067 0.000 1.076 111 Y HN -0.022 nan 8.280 nan 0.000 0.548 112 L N -0.794 120.471 121.223 0.070 0.000 2.607 112 L HA 0.109 3.038 4.340 -2.353 0.000 0.228 112 L C 0.459 177.345 176.870 0.027 0.000 1.123 112 L CA 0.074 54.937 54.840 0.039 0.000 0.890 112 L CB 0.023 42.084 42.059 0.004 0.000 1.103 112 L HN -0.081 nan 8.230 nan 0.000 0.468 113 T N 0.793 115.353 114.554 0.010 0.000 2.769 113 T HA 0.350 3.289 4.350 -2.353 0.000 0.293 113 T C 0.983 175.693 174.700 0.016 0.000 0.931 113 T CA 1.133 63.239 62.100 0.009 0.000 1.139 113 T CB 0.623 69.486 68.868 -0.008 0.000 0.881 113 T HN 0.595 nan 8.240 nan 0.000 0.532 114 G N 3.915 112.726 108.800 0.019 0.000 2.229 114 G HA2 -0.147 2.401 3.960 -2.353 0.000 0.189 114 G HA3 -0.147 2.401 3.960 -2.353 0.000 0.189 114 G C 0.747 175.659 174.900 0.020 0.000 1.000 114 G CA -0.447 44.663 45.100 0.017 0.000 0.663 114 G HN 0.587 nan 8.290 nan 0.000 0.493 115 K N 0.690 121.106 120.400 0.026 0.000 2.437 115 K HA 0.187 3.095 4.320 -2.353 0.000 0.205 115 K C 0.854 177.470 176.600 0.026 0.000 1.026 115 K CA 0.048 56.350 56.287 0.026 0.000 1.153 115 K CB 0.065 32.584 32.500 0.032 0.000 0.863 115 K HN 0.398 nan 8.250 nan 0.000 0.502 116 N N 1.006 119.721 118.700 0.025 0.000 2.714 116 N HA -0.174 3.154 4.740 -2.353 0.000 0.253 116 N C -0.831 174.698 175.510 0.030 0.000 1.024 116 N CA 0.717 53.781 53.050 0.023 0.000 0.726 116 N CB -1.262 37.234 38.487 0.014 0.000 0.908 116 N HN 0.123 nan 8.380 nan 0.000 0.542 117 V N -2.647 117.295 119.914 0.046 0.000 3.074 117 V HA 0.693 3.401 4.120 -2.353 0.000 0.314 117 V C 0.071 176.215 176.094 0.082 0.000 1.117 117 V CA -0.954 61.385 62.300 0.065 0.000 1.014 117 V CB 2.148 34.022 31.823 0.084 0.000 1.057 117 V HN 0.191 nan 8.190 nan 0.000 0.438 118 Q N 1.293 121.150 119.800 0.094 0.000 2.333 118 Q HA 0.643 3.571 4.340 -2.353 0.000 0.265 118 Q C -1.889 174.213 176.000 0.170 0.000 0.989 118 Q CA -0.329 55.529 55.803 0.091 0.000 0.842 118 Q CB 2.197 30.955 28.738 0.033 0.000 1.262 118 Q HN 0.764 nan 8.270 nan 0.000 0.451 119 F N 2.758 122.721 119.950 0.022 0.000 2.578 119 F HA 0.709 3.824 4.527 -2.353 0.000 0.311 119 F C -1.670 174.152 175.800 0.037 0.000 1.094 119 F CA -0.790 57.232 58.000 0.036 0.000 0.923 119 F CB 1.541 40.567 39.000 0.042 0.000 1.230 119 F HN 0.321 nan 8.300 nan 0.000 0.450 120 V N 4.041 123.330 119.914 -1.041 0.000 3.087 120 V HA 0.804 3.512 4.120 -2.353 0.000 0.306 120 V C -0.476 175.071 176.094 -0.912 0.000 1.187 120 V CA -0.218 61.712 62.300 -0.616 0.000 0.999 120 V CB 1.983 33.666 31.823 -0.233 0.000 1.049 120 V HN 1.064 nan 8.190 nan 0.000 0.431 121 G N 2.370 110.959 108.800 -0.353 0.000 2.503 121 G HA2 0.559 3.107 3.960 -2.353 0.000 0.257 121 G HA3 0.559 3.107 3.960 -2.353 0.000 0.257 121 G C -0.495 174.335 174.900 -0.116 0.000 1.214 121 G CA -0.091 44.901 45.100 -0.181 0.000 0.839 121 G HN 0.902 nan 8.290 nan 0.000 0.559 122 S N -0.511 115.110 115.700 -0.132 0.000 2.548 122 S HA 0.435 3.493 4.470 -2.353 0.000 0.276 122 S C -1.210 173.242 174.600 -0.247 0.000 1.129 122 S CA -0.644 57.420 58.200 -0.227 0.000 0.931 122 S CB 1.414 64.517 63.200 -0.161 0.000 1.068 122 S HN 0.775 nan 8.310 nan 0.000 0.480 123 H N 4.023 122.785 119.070 -0.513 0.000 3.036 123 H HA 0.398 3.542 4.556 -2.353 0.000 0.295 123 H C -2.894 172.154 175.328 -0.467 0.000 1.124 123 H CA -2.034 53.802 56.048 -0.353 0.000 1.507 123 H CB 1.230 30.895 29.762 -0.161 0.000 1.591 123 H HN 0.356 nan 8.280 nan 0.000 0.510 127 G N -1.175 107.661 108.800 0.061 0.000 2.887 127 G HA2 0.512 3.061 3.960 -2.353 0.000 0.277 127 G HA3 0.512 3.061 3.960 -2.353 0.000 0.277 127 G C 0.838 175.828 174.900 0.150 0.000 1.346 127 G CA 0.689 45.833 45.100 0.073 0.000 1.058 127 G HN 1.264 nan 8.290 nan 0.000 0.535 128 S N 0.201 115.944 115.700 0.071 0.000 2.461 128 S HA -0.174 2.884 4.470 -2.353 0.000 0.246 128 S C 1.408 176.008 174.600 0.002 0.000 1.007 128 S CA 1.261 59.479 58.200 0.029 0.000 0.976 128 S CB -0.901 62.305 63.200 0.010 0.000 0.763 128 S HN 0.831 nan 8.310 nan 0.000 0.508 136 A N 2.237 125.049 122.820 -0.013 0.000 2.462 136 A HA 0.583 3.491 4.320 -2.353 0.000 0.243 136 A C 0.048 177.622 177.584 -0.017 0.000 1.076 136 A CA 0.805 52.835 52.037 -0.012 0.000 0.773 136 A CB -0.020 18.992 19.000 0.020 0.000 1.010 136 A HN 1.637 nan 8.150 nan 0.000 0.493 137 D N 0.576 120.954 120.400 -0.036 0.000 2.616 137 D HA 0.201 3.429 4.640 -2.353 0.000 0.238 137 D C 0.003 176.283 176.300 -0.033 0.000 1.354 137 D CA -0.597 53.383 54.000 -0.033 0.000 0.970 137 D CB 1.164 41.937 40.800 -0.046 0.000 1.369 137 D HN 0.304 nan 8.370 nan 0.000 0.585 138 V N 3.260 123.180 119.914 0.011 0.000 3.099 138 V HA -0.197 2.511 4.120 -2.353 0.000 0.269 138 V C 1.494 177.608 176.094 0.034 0.000 1.150 138 V CA 2.490 64.820 62.300 0.049 0.000 1.165 138 V CB -0.555 31.297 31.823 0.049 0.000 0.756 138 V HN 0.867 nan 8.190 nan 0.000 0.527 139 T N -0.147 114.395 114.554 -0.020 0.000 3.054 139 T HA 0.099 3.037 4.350 -2.353 0.000 0.259 139 T C 1.770 176.414 174.700 -0.092 0.000 1.092 139 T CA 0.566 62.646 62.100 -0.033 0.000 1.121 139 T CB -0.094 68.754 68.868 -0.033 0.000 0.912 139 T HN 0.366 nan 8.240 nan 0.000 0.489 140 L N 0.528 121.617 121.223 -0.224 0.000 2.123 140 L HA -0.160 2.768 4.340 -2.353 0.000 0.217 140 L C 1.114 177.656 176.870 -0.547 0.000 1.081 140 L CA 2.129 56.681 54.840 -0.479 0.000 0.772 140 L CB -0.582 40.984 42.059 -0.821 0.000 0.890 140 L HN 0.380 nan 8.230 nan 0.000 0.437 141 F N -0.679 119.284 119.950 0.021 0.000 2.678 141 F HA 0.222 3.337 4.527 -2.353 0.000 0.305 141 F C 1.122 176.918 175.800 -0.007 0.000 1.090 141 F CA -0.765 57.251 58.000 0.026 0.000 1.272 141 F CB -0.078 38.962 39.000 0.067 0.000 1.060 141 F HN -0.009 nan 8.300 nan 0.000 0.576 142 E N 1.913 122.172 120.200 0.098 0.000 2.465 142 E HA -0.067 2.871 4.350 -2.353 0.000 0.260 142 E C 0.295 176.891 176.600 -0.006 0.000 0.980 142 E CA 0.240 56.660 56.400 0.034 0.000 0.927 142 E CB 0.029 29.733 29.700 0.007 0.000 0.934 142 E HN 0.200 nan 8.360 nan 0.000 0.459 143 N N -0.553 118.120 118.700 -0.045 0.000 2.778 143 N HA -0.226 3.102 4.740 -2.353 0.000 0.249 143 N C -0.650 174.773 175.510 -0.146 0.000 1.069 143 N CA 1.319 54.312 53.050 -0.097 0.000 0.831 143 N CB -1.212 37.228 38.487 -0.079 0.000 1.142 143 N HN 0.520 nan 8.380 nan 0.000 0.573 144 A N -0.572 122.196 122.820 -0.087 0.000 2.299 144 A HA 0.681 3.590 4.320 -2.353 0.000 0.332 144 A C -0.299 177.230 177.584 -0.092 0.000 1.131 144 A CA -0.482 51.499 52.037 -0.093 0.000 0.844 144 A CB 0.653 19.685 19.000 0.052 0.000 1.251 144 A HN 0.093 nan 8.150 nan 0.000 0.486 145 Y N -0.358 119.951 120.300 0.016 0.000 2.346 145 Y HA 0.305 3.443 4.550 -2.354 0.000 0.330 145 Y C -0.325 175.563 175.900 -0.019 0.000 1.178 145 Y CA 0.770 58.868 58.100 -0.003 0.000 1.331 145 Y CB 0.498 38.942 38.460 -0.028 0.000 1.253 145 Y HN 0.541 nan 8.280 nan 0.000 0.529 146 Y N 4.545 124.893 120.300 0.081 0.000 2.388 146 Y HA 0.534 3.672 4.550 -2.353 0.000 0.328 146 Y C -0.937 174.869 175.900 -0.155 0.000 0.963 146 Y CA -0.949 57.095 58.100 -0.093 0.000 1.240 146 Y CB 0.283 38.676 38.460 -0.112 0.000 1.118 146 Y HN 0.451 nan 8.280 nan 0.000 0.484 147 I N 6.814 127.164 120.570 -0.366 0.000 2.331 147 I HA 0.260 3.018 4.170 -2.353 0.000 0.292 147 I C -0.983 174.958 176.117 -0.293 0.000 0.998 147 I CA -0.453 60.724 61.300 -0.205 0.000 1.267 147 I CB 0.670 38.630 38.000 -0.067 0.000 1.386 147 I HN 0.432 nan 8.210 nan 0.000 0.476 148 F N 3.199 123.188 119.950 0.064 0.000 2.421 148 F HA 0.427 3.543 4.527 -2.353 0.000 0.337 148 F C 0.641 176.428 175.800 -0.021 0.000 1.105 148 F CA -0.685 57.327 58.000 0.020 0.000 1.049 148 F CB 1.931 40.952 39.000 0.035 0.000 1.139 148 F HN 0.359 nan 8.300 nan 0.000 0.479 149 T N 1.609 116.241 114.554 0.130 0.000 2.833 149 T HA 0.493 3.431 4.350 -2.353 0.000 0.297 149 T C -2.940 171.789 174.700 0.048 0.000 1.015 149 T CA -2.713 59.425 62.100 0.064 0.000 0.963 149 T CB 1.266 70.136 68.868 0.004 0.000 0.955 149 T HN 0.098 nan 8.240 nan 0.000 0.449 150 P HA 0.230 nan 4.420 nan 0.000 0.266 150 P C 0.152 177.479 177.300 0.044 0.000 1.195 150 P CA 0.158 63.270 63.100 0.020 0.000 0.768 150 P CB 0.530 32.237 31.700 0.012 0.000 0.838 151 T N -2.067 112.521 114.554 0.058 0.000 2.906 151 T HA 0.322 3.261 4.350 -2.353 0.000 0.295 151 T C 1.242 175.991 174.700 0.082 0.000 1.075 151 T CA -0.178 61.987 62.100 0.109 0.000 1.005 151 T CB 1.105 70.123 68.868 0.249 0.000 1.136 151 T HN 0.239 nan 8.240 nan 0.000 0.498 152 S N 1.496 117.238 115.700 0.071 0.000 2.440 152 S HA -0.083 2.975 4.470 -2.353 0.000 0.240 152 S C 1.525 176.159 174.600 0.058 0.000 1.014 152 S CA 0.907 59.135 58.200 0.047 0.000 0.980 152 S CB -0.915 62.304 63.200 0.032 0.000 0.775 152 S HN 0.687 nan 8.310 nan 0.000 0.499 153 L N 1.274 122.557 121.223 0.101 0.000 2.629 153 L HA 0.245 3.173 4.340 -2.353 0.000 0.230 153 L C 0.966 177.897 176.870 0.102 0.000 1.151 153 L CA -0.020 54.890 54.840 0.117 0.000 0.924 153 L CB -0.280 41.889 42.059 0.184 0.000 1.137 153 L HN 0.245 nan 8.230 nan 0.000 0.457 154 T N 1.191 115.780 114.554 0.059 0.000 2.744 154 T HA 0.266 3.204 4.350 -2.353 0.000 0.291 154 T C 0.056 174.748 174.700 -0.012 0.000 0.957 154 T CA -0.431 61.672 62.100 0.005 0.000 1.002 154 T CB 0.438 69.289 68.868 -0.028 0.000 0.919 154 T HN 0.099 nan 8.240 nan 0.000 0.468 155 K N 3.890 124.276 120.400 -0.023 0.000 2.143 155 K HA 0.252 3.160 4.320 -2.353 0.000 0.272 155 K C 1.040 177.609 176.600 -0.053 0.000 1.001 155 K CA -0.931 55.340 56.287 -0.028 0.000 0.915 155 K CB 0.940 33.428 32.500 -0.020 0.000 1.047 155 K HN 0.538 nan 8.250 nan 0.000 0.458 156 E N 0.678 120.849 120.200 -0.047 0.000 2.394 156 E HA -0.188 2.751 4.350 -2.353 0.000 0.202 156 E C 1.521 178.075 176.600 -0.078 0.000 1.029 156 E CA 1.676 58.040 56.400 -0.060 0.000 0.855 156 E CB -0.294 29.380 29.700 -0.044 0.000 0.770 156 E HN 0.783 nan 8.360 nan 0.000 0.527 157 T N -3.977 110.533 114.554 -0.073 0.000 3.022 157 T HA 0.072 3.011 4.350 -2.353 0.000 0.250 157 T C 1.763 176.398 174.700 -0.108 0.000 1.060 157 T CA 0.547 62.598 62.100 -0.082 0.000 1.013 157 T CB 0.008 68.841 68.868 -0.058 0.000 0.982 157 T HN -0.069 nan 8.240 nan 0.000 0.508 158 T N 2.956 117.441 114.554 -0.114 0.000 2.652 158 T HA 0.014 2.953 4.350 -2.353 0.000 0.267 158 T C 1.816 176.386 174.700 -0.217 0.000 1.039 158 T CA 1.591 63.611 62.100 -0.133 0.000 1.153 158 T CB -0.418 68.380 68.868 -0.115 0.000 0.863 158 T HN 0.380 nan 8.240 nan 0.000 0.428 159 I N 1.416 121.791 120.570 -0.325 0.000 2.202 159 I HA -0.075 2.683 4.170 -2.353 0.000 0.242 159 I C -0.700 175.122 176.117 -0.492 0.000 1.091 159 I CA 1.045 61.986 61.300 -0.599 0.000 1.368 159 I CB -1.318 36.218 38.000 -0.774 0.000 1.058 159 I HN 0.175 nan 8.210 nan 0.000 0.410 160 P HA -0.203 nan 4.420 nan 0.000 0.216 160 P C 1.451 178.645 177.300 -0.176 0.000 1.150 160 P CA 1.447 64.412 63.100 -0.225 0.000 0.837 160 P CB 0.076 31.689 31.700 -0.144 0.000 0.786 161 E N -0.736 119.372 120.200 -0.153 0.000 2.031 161 E HA -0.162 2.776 4.350 -2.353 0.000 0.193 161 E C 1.885 178.426 176.600 -0.097 0.000 0.994 161 E CA 1.024 57.364 56.400 -0.101 0.000 0.800 161 E CB -0.641 29.006 29.700 -0.089 0.000 0.752 161 E HN -0.060 nan 8.360 nan 0.000 0.447 162 L N 1.160 122.305 121.223 -0.130 0.000 2.042 162 L HA -0.193 2.735 4.340 -2.353 0.000 0.210 162 L C 2.155 178.963 176.870 -0.104 0.000 1.076 162 L CA 1.770 56.566 54.840 -0.074 0.000 0.749 162 L CB -1.025 41.051 42.059 0.028 0.000 0.893 162 L HN 0.189 nan 8.230 nan 0.000 0.432 163 K N -0.497 119.750 120.400 -0.255 0.000 2.103 163 K HA -0.227 2.682 4.320 -2.353 0.000 0.207 163 K C 1.820 178.423 176.600 0.005 0.000 1.048 163 K CA 1.581 57.644 56.287 -0.373 0.000 0.930 163 K CB -0.167 32.031 32.500 -0.503 0.000 0.716 163 K HN 0.439 nan 8.250 nan 0.000 0.444 164 D N 1.066 121.478 120.400 0.019 0.000 2.137 164 D HA -0.110 3.118 4.640 -2.353 0.000 0.202 164 D C 1.918 178.357 176.300 0.232 0.000 0.970 164 D CA 0.811 54.889 54.000 0.131 0.000 0.837 164 D CB 0.106 40.966 40.800 0.099 0.000 0.981 164 D HN 0.143 nan 8.370 nan 0.000 0.475 165 I N 0.702 121.332 120.570 0.100 0.000 2.286 165 I HA -0.225 2.534 4.170 -2.353 0.000 0.248 165 I C 1.959 178.174 176.117 0.163 0.000 1.115 165 I CA 0.778 62.115 61.300 0.062 0.000 1.392 165 I CB -0.009 38.002 38.000 0.019 0.000 1.065 165 I HN 0.053 nan 8.210 nan 0.000 0.418 166 L N 0.219 121.513 121.223 0.118 0.000 2.653 166 L HA 0.078 3.006 4.340 -2.353 0.000 0.231 166 L C 2.324 179.288 176.870 0.156 0.000 1.153 166 L CA 0.033 54.924 54.840 0.085 0.000 0.933 166 L CB -0.304 41.692 42.059 -0.106 0.000 1.175 166 L HN 0.233 nan 8.230 nan 0.000 0.473 167 S N -0.133 115.694 115.700 0.212 0.000 2.402 167 S HA -0.177 2.881 4.470 -2.353 0.000 0.233 167 S C 2.063 176.699 174.600 0.060 0.000 1.030 167 S CA 1.213 59.504 58.200 0.152 0.000 1.003 167 S CB -0.825 62.450 63.200 0.124 0.000 0.813 167 S HN 0.475 nan 8.310 nan 0.000 0.477 168 G N 1.125 109.963 108.800 0.063 0.000 2.498 168 G HA2 -0.004 2.544 3.960 -2.353 0.000 0.219 168 G HA3 -0.004 2.544 3.960 -2.353 0.000 0.219 168 G C 1.148 176.078 174.900 0.050 0.000 1.119 168 G CA 0.621 45.741 45.100 0.033 0.000 0.766 168 G HN 0.479 nan 8.290 nan 0.000 0.552 169 L N -0.489 120.767 121.223 0.055 0.000 2.376 169 L HA 0.188 3.117 4.340 -2.353 0.000 0.219 169 L C 1.544 178.445 176.870 0.050 0.000 1.133 169 L CA 0.632 55.525 54.840 0.089 0.000 0.816 169 L CB -0.378 41.706 42.059 0.043 0.000 0.933 169 L HN 0.218 nan 8.230 nan 0.000 0.449 170 K N -0.685 119.704 120.400 -0.018 0.000 3.035 170 K HA -0.195 2.713 4.320 -2.353 0.000 0.262 170 K C 0.525 177.077 176.600 -0.081 0.000 1.024 170 K CA 0.509 56.767 56.287 -0.049 0.000 0.748 170 K CB -1.349 31.140 32.500 -0.017 0.000 1.247 170 K HN 0.289 nan 8.250 nan 0.000 0.482 171 S N -0.394 115.212 115.700 -0.157 0.000 2.713 171 S HA 0.497 3.555 4.470 -2.353 0.000 0.277 171 S C -0.234 174.166 174.600 -0.332 0.000 1.168 171 S CA -0.835 57.263 58.200 -0.171 0.000 0.994 171 S CB 1.162 64.304 63.200 -0.096 0.000 1.054 171 S HN 0.356 nan 8.310 nan 0.000 0.555 172 R N 1.419 121.789 120.500 -0.217 0.000 2.288 172 R HA 0.324 3.252 4.340 -2.353 0.000 0.326 172 R C -1.532 174.812 176.300 0.072 0.000 0.959 172 R CA -0.413 55.605 56.100 -0.136 0.000 0.834 172 R CB 0.265 30.492 30.300 -0.122 0.000 1.157 172 R HN 0.566 nan 8.270 nan 0.000 0.470 173 Y N 2.324 122.766 120.300 0.238 0.000 2.397 173 Y HA 0.333 3.472 4.550 -2.353 0.000 0.335 173 Y C 0.510 176.584 175.900 0.291 0.000 1.213 173 Y CA -0.134 58.145 58.100 0.298 0.000 1.391 173 Y CB 1.107 39.779 38.460 0.354 0.000 1.293 173 Y HN 0.258 nan 8.280 nan 0.000 0.557 174 V N 2.328 122.523 119.914 0.469 0.000 3.098 174 V HA 0.481 3.189 4.120 -2.353 0.000 0.294 174 V C -1.598 174.668 176.094 0.285 0.000 1.351 174 V CA -0.753 61.704 62.300 0.262 0.000 0.999 174 V CB 2.384 34.221 31.823 0.023 0.000 1.104 174 V HN 0.859 nan 8.190 nan 0.000 0.438 175 E N 4.859 125.179 120.200 0.201 0.000 2.222 175 E HA 0.751 3.689 4.350 -2.353 0.000 0.267 175 E C -1.034 175.626 176.600 0.100 0.000 0.884 175 E CA -0.505 56.007 56.400 0.188 0.000 0.764 175 E CB 2.994 32.779 29.700 0.142 0.000 1.169 175 E HN 0.736 nan 8.360 nan 0.000 0.413 176 I N 1.085 121.713 120.570 0.096 0.000 3.004 176 I HA 0.218 2.976 4.170 -2.353 0.000 0.305 176 I C -1.475 174.688 176.117 0.077 0.000 1.312 176 I CA -0.865 60.478 61.300 0.072 0.000 0.992 176 I CB 2.276 40.317 38.000 0.068 0.000 1.282 176 I HN 0.555 nan 8.210 nan 0.000 0.449 177 D N 3.647 124.085 120.400 0.065 0.000 2.443 177 D HA 0.272 3.500 4.640 -2.353 0.000 0.239 177 D C 0.987 177.339 176.300 0.086 0.000 1.136 177 D CA 0.912 54.949 54.000 0.062 0.000 0.879 177 D CB 1.808 42.638 40.800 0.049 0.000 1.195 177 D HN 0.610 nan 8.370 nan 0.000 0.443 178 A N 4.012 126.875 122.820 0.072 0.000 1.865 178 A HA -0.110 2.798 4.320 -2.353 0.000 0.217 178 A C 2.209 179.863 177.584 0.116 0.000 1.191 178 A CA 2.249 54.331 52.037 0.074 0.000 0.623 178 A CB -1.340 17.691 19.000 0.051 0.000 0.826 178 A HN 0.746 nan 8.150 nan 0.000 0.444 179 A N -0.832 122.039 122.820 0.084 0.000 1.892 179 A HA -0.223 2.685 4.320 -2.353 0.000 0.218 179 A C 2.024 179.658 177.584 0.084 0.000 1.188 179 A CA 1.939 54.022 52.037 0.077 0.000 0.631 179 A CB -0.552 18.478 19.000 0.049 0.000 0.822 179 A HN 0.494 nan 8.150 nan 0.000 0.447 180 E N -0.818 119.428 120.200 0.077 0.000 2.085 180 E HA -0.220 2.719 4.350 -2.353 0.000 0.194 180 E C 1.950 178.591 176.600 0.068 0.000 0.994 180 E CA 1.306 57.741 56.400 0.057 0.000 0.801 180 E CB -0.572 29.156 29.700 0.046 0.000 0.743 180 E HN 0.841 nan 8.360 nan 0.000 0.453 181 H N 1.336 120.420 119.070 0.023 0.000 2.319 181 H HA -0.164 2.981 4.556 -2.352 0.000 0.297 181 H C 1.232 176.584 175.328 0.039 0.000 1.097 181 H CA 1.982 58.050 56.048 0.034 0.000 1.285 181 H CB 0.151 29.949 29.762 0.060 0.000 1.368 181 H HN 0.060 nan 8.280 nan 0.000 0.495 182 D N 0.242 120.764 120.400 0.204 0.000 2.144 182 D HA -0.101 3.128 4.640 -2.353 0.000 0.199 182 D C 2.644 178.948 176.300 0.007 0.000 0.984 182 D CA 0.872 54.959 54.000 0.146 0.000 0.834 182 D CB -0.225 40.681 40.800 0.177 0.000 0.955 182 D HN 0.431 nan 8.370 nan 0.000 0.465 183 R N 0.197 120.698 120.500 0.001 0.000 2.066 183 R HA -0.043 2.886 4.340 -2.353 0.000 0.232 183 R C 2.381 178.638 176.300 -0.072 0.000 1.131 183 R CA 0.741 56.826 56.100 -0.024 0.000 0.955 183 R CB -0.414 29.880 30.300 -0.009 0.000 0.851 183 R HN 0.102 nan 8.270 nan 0.000 0.432 184 V N 1.049 120.904 119.914 -0.098 0.000 2.307 184 V HA -0.238 2.470 4.120 -2.353 0.000 0.245 184 V C 2.576 178.557 176.094 -0.187 0.000 1.045 184 V CA 2.347 64.574 62.300 -0.122 0.000 1.024 184 V CB -0.912 30.837 31.823 -0.124 0.000 0.651 184 V HN 0.549 nan 8.190 nan 0.000 0.449 185 T N -2.252 112.107 114.554 -0.325 0.000 2.915 185 T HA -0.186 2.752 4.350 -2.353 0.000 0.269 185 T C 2.019 176.320 174.700 -0.666 0.000 1.071 185 T CA 1.559 63.384 62.100 -0.459 0.000 1.132 185 T CB -0.387 68.164 68.868 -0.527 0.000 0.878 185 T HN 0.445 nan 8.240 nan 0.000 0.479 186 S N 1.236 116.674 115.700 -0.436 0.000 2.355 186 S HA -0.215 2.844 4.470 -2.353 0.000 0.222 186 S C 2.319 176.906 174.600 -0.022 0.000 1.031 186 S CA 1.638 59.727 58.200 -0.186 0.000 0.993 186 S CB -0.572 62.617 63.200 -0.018 0.000 0.859 186 S HN 0.531 nan 8.310 nan 0.000 0.453 187 Q N 1.062 120.841 119.800 -0.034 0.000 2.084 187 Q HA -0.022 2.906 4.340 -2.353 0.000 0.202 187 Q C 1.576 177.614 176.000 0.064 0.000 0.978 187 Q CA 2.115 57.941 55.803 0.038 0.000 0.844 187 Q CB -0.462 28.280 28.738 0.007 0.000 0.898 187 Q HN 0.825 nan 8.270 nan 0.000 0.426 188 I N -2.686 117.889 120.570 0.008 0.000 4.018 188 I HA 0.429 3.187 4.170 -2.353 0.000 0.337 188 I C 1.296 177.440 176.117 0.046 0.000 1.327 188 I CA 0.372 61.686 61.300 0.024 0.000 1.100 188 I CB 0.718 38.726 38.000 0.013 0.000 1.025 188 I HN 0.076 nan 8.210 nan 0.000 0.396 189 S N -0.429 115.313 115.700 0.071 0.000 3.770 189 S HA 0.162 3.220 4.470 -2.353 0.000 0.238 189 S C 1.618 176.457 174.600 0.399 0.000 1.143 189 S CA 0.284 58.627 58.200 0.238 0.000 0.869 189 S CB -0.483 62.920 63.200 0.338 0.000 1.057 189 S HN 0.535 nan 8.310 nan 0.000 0.507 190 H N -0.473 118.782 119.070 0.308 0.000 2.326 190 H HA 0.032 3.177 4.556 -2.353 0.000 0.301 190 H C 1.967 177.425 175.328 0.216 0.000 1.081 190 H CA 1.548 57.798 56.048 0.337 0.000 1.334 190 H CB -0.191 29.772 29.762 0.334 0.000 1.385 190 H HN 0.391 nan 8.280 nan 0.000 0.504 191 F N 2.122 122.148 119.950 0.127 0.000 2.134 191 F HA -0.022 3.092 4.527 -2.355 0.000 0.299 191 F C -1.032 174.713 175.800 -0.091 0.000 1.097 191 F CA 0.018 58.018 58.000 -0.001 0.000 1.264 191 F CB -0.996 37.979 39.000 -0.042 0.000 1.001 191 F HN -0.006 nan 8.300 nan 0.000 0.479 192 P HA -0.186 nan 4.420 nan 0.000 0.215 192 P C 1.701 178.748 177.300 -0.421 0.000 1.153 192 P CA 1.858 64.758 63.100 -0.333 0.000 0.853 192 P CB -0.241 31.343 31.700 -0.193 0.000 0.788 193 H N -1.236 117.594 119.070 -0.399 0.000 2.353 193 H HA -0.098 3.046 4.556 -2.352 0.000 0.300 193 H C 1.889 176.971 175.328 -0.409 0.000 1.090 193 H CA 1.183 56.902 56.048 -0.548 0.000 1.327 193 H CB -0.754 28.394 29.762 -1.023 0.000 1.383 193 H HN 0.005 nan 8.280 nan 0.000 0.508 194 L N 1.317 122.424 121.223 -0.193 0.000 2.042 194 L HA -0.157 2.771 4.340 -2.353 0.000 0.210 194 L C 2.248 178.939 176.870 -0.297 0.000 1.076 194 L CA 1.339 56.078 54.840 -0.168 0.000 0.749 194 L CB -1.058 40.977 42.059 -0.041 0.000 0.893 194 L HN 0.161 nan 8.230 nan 0.000 0.432 195 L N -0.865 120.050 121.223 -0.513 0.000 2.093 195 L HA -0.110 2.818 4.340 -2.353 0.000 0.208 195 L C 2.655 179.315 176.870 -0.349 0.000 1.085 195 L CA 0.973 55.501 54.840 -0.519 0.000 0.755 195 L CB -0.924 40.690 42.059 -0.742 0.000 0.904 195 L HN 0.355 nan 8.230 nan 0.000 0.435 196 A N -0.137 122.466 122.820 -0.362 0.000 1.858 196 A HA -0.192 2.716 4.320 -2.353 0.000 0.216 196 A C 2.515 179.951 177.584 -0.247 0.000 1.190 196 A CA 2.166 54.007 52.037 -0.327 0.000 0.617 196 A CB -0.674 18.091 19.000 -0.392 0.000 0.827 196 A HN 0.382 nan 8.150 nan 0.000 0.443 197 S N -0.195 115.381 115.700 -0.208 0.000 2.368 197 S HA -0.058 3.000 4.470 -2.353 0.000 0.225 197 S C 2.091 176.636 174.600 -0.090 0.000 1.030 197 S CA 1.097 59.220 58.200 -0.128 0.000 0.999 197 S CB -0.816 62.328 63.200 -0.094 0.000 0.844 197 S HN 0.776 nan 8.310 nan 0.000 0.459 198 G N 2.058 110.796 108.800 -0.105 0.000 2.440 198 G HA2 -0.087 2.461 3.960 -2.353 0.000 0.218 198 G HA3 -0.087 2.461 3.960 -2.353 0.000 0.218 198 G C 0.667 175.544 174.900 -0.039 0.000 1.154 198 G CA 0.513 45.576 45.100 -0.063 0.000 0.767 198 G HN 0.378 nan 8.290 nan 0.000 0.552 202 Q N 1.086 120.930 119.800 0.073 0.000 1.993 202 Q HA -0.083 2.845 4.340 -2.353 0.000 0.202 202 Q C 2.005 178.067 176.000 0.105 0.000 0.984 202 Q CA 2.105 57.955 55.803 0.078 0.000 0.837 202 Q CB -0.128 28.639 28.738 0.048 0.000 0.902 202 Q HN 0.325 nan 8.270 nan 0.000 0.423 203 A N 0.595 123.491 122.820 0.127 0.000 1.972 203 A HA -0.133 2.775 4.320 -2.353 0.000 0.219 203 A C 2.214 179.865 177.584 0.112 0.000 1.169 203 A CA 1.717 53.812 52.037 0.097 0.000 0.635 203 A CB -0.865 18.185 19.000 0.084 0.000 0.810 203 A HN 0.574 nan 8.150 nan 0.000 0.446 204 A N 0.007 122.897 122.820 0.117 0.000 1.873 204 A HA -0.145 2.763 4.320 -2.353 0.000 0.215 204 A C 1.792 179.427 177.584 0.085 0.000 1.186 204 A CA 1.806 53.893 52.037 0.083 0.000 0.616 204 A CB -0.586 18.457 19.000 0.072 0.000 0.823 204 A HN 0.423 nan 8.150 nan 0.000 0.442 205 D N -1.616 118.846 120.400 0.103 0.000 2.123 205 D HA -0.170 3.058 4.640 -2.353 0.000 0.196 205 D C 1.644 178.030 176.300 0.142 0.000 0.992 205 D CA 1.412 55.474 54.000 0.103 0.000 0.833 205 D CB -0.421 40.444 40.800 0.109 0.000 0.954 205 D HN 0.624 nan 8.370 nan 0.000 0.455 206 Y N 1.016 121.345 120.300 0.048 0.000 2.293 206 Y HA -0.125 3.014 4.550 -2.351 0.000 0.291 206 Y C 2.262 178.222 175.900 0.100 0.000 1.137 206 Y CA 1.235 59.393 58.100 0.098 0.000 1.202 206 Y CB -0.009 38.483 38.460 0.053 0.000 0.990 206 Y HN -0.050 nan 8.280 nan 0.000 0.537 207 A N -0.088 122.814 122.820 0.136 0.000 2.019 207 A HA -0.253 2.656 4.320 -2.353 0.000 0.219 207 A C 2.028 179.584 177.584 -0.046 0.000 1.164 207 A CA 1.815 53.867 52.037 0.026 0.000 0.644 207 A CB -0.565 18.431 19.000 -0.006 0.000 0.805 207 A HN 0.636 nan 8.150 nan 0.000 0.449 208 Q N -1.033 118.739 119.800 -0.046 0.000 2.124 208 Q HA -0.076 2.852 4.340 -2.353 0.000 0.202 208 Q C 2.149 178.051 176.000 -0.162 0.000 0.977 208 Q CA 1.460 57.215 55.803 -0.080 0.000 0.850 208 Q CB -0.237 28.471 28.738 -0.050 0.000 0.901 208 Q HN 0.699 nan 8.270 nan 0.000 0.429 209 A N -0.342 122.313 122.820 -0.274 0.000 2.197 209 A HA 0.025 2.934 4.320 -2.353 0.000 0.210 209 A C 0.268 177.357 177.584 -0.825 0.000 1.180 209 A CA 0.041 51.771 52.037 -0.512 0.000 0.846 209 A CB 0.360 19.007 19.000 -0.588 0.000 0.884 209 A HN 0.249 nan 8.150 nan 0.000 0.487 210 H N 0.481 119.367 119.070 -0.306 0.000 2.448 210 H HA 0.215 3.360 4.556 -2.351 0.000 0.237 210 H C -0.311 174.922 175.328 -0.157 0.000 1.391 210 H CA -0.584 55.309 56.048 -0.257 0.000 1.477 210 H CB 0.307 29.829 29.762 -0.400 0.000 1.520 210 H HN 0.424 nan 8.280 nan 0.000 0.502 214 N N 1.236 119.763 118.700 -0.287 0.000 2.453 214 N HA -0.029 3.299 4.740 -2.353 0.000 0.183 214 N C 1.403 176.587 175.510 -0.543 0.000 1.041 214 N CA 1.028 53.822 53.050 -0.426 0.000 0.900 214 N CB 0.018 38.172 38.487 -0.556 0.000 0.961 214 N HN 0.501 nan 8.380 nan 0.000 0.443 215 H N -1.506 117.506 119.070 -0.097 0.000 2.615 215 H HA 0.161 3.305 4.556 -2.353 0.000 0.275 215 H C 0.804 176.236 175.328 0.173 0.000 0.981 215 H CA 0.321 56.354 56.048 -0.025 0.000 1.252 215 H CB 0.132 29.825 29.762 -0.115 0.000 1.447 215 H HN 0.187 nan 8.280 nan 0.000 0.498 216 F N 1.932 121.912 119.950 0.049 0.000 2.710 216 F HA 0.296 3.412 4.527 -2.352 0.000 0.298 216 F C 1.590 177.368 175.800 -0.037 0.000 1.137 216 F CA -0.620 57.386 58.000 0.010 0.000 1.444 216 F CB -0.746 38.256 39.000 0.003 0.000 1.111 216 F HN -0.082 nan 8.300 nan 0.000 0.580 217 A N 0.689 123.560 122.820 0.086 0.000 2.565 217 A HA 0.445 3.353 4.320 -2.353 0.000 0.237 217 A C 0.571 178.205 177.584 0.084 0.000 1.053 217 A CA 0.694 52.721 52.037 -0.017 0.000 0.755 217 A CB -0.227 18.695 19.000 -0.130 0.000 0.980 217 A HN 0.336 nan 8.150 nan 0.000 0.506 218 A N 1.837 124.722 122.820 0.108 0.000 2.686 218 A HA 0.756 3.664 4.320 -2.353 0.000 0.263 218 A C 1.471 179.118 177.584 0.105 0.000 1.264 218 A CA 0.136 52.227 52.037 0.090 0.000 0.799 218 A CB -0.313 18.715 19.000 0.046 0.000 1.363 218 A HN 1.651 nan 8.150 nan 0.000 0.507 219 G N -0.449 108.385 108.800 0.057 0.000 2.469 219 G HA2 -0.005 2.543 3.960 -2.353 0.000 0.220 219 G HA3 -0.005 2.543 3.960 -2.353 0.000 0.220 219 G C 1.363 176.283 174.900 0.034 0.000 1.136 219 G CA 1.833 46.955 45.100 0.036 0.000 0.759 219 G HN 1.326 nan 8.290 nan 0.000 0.562 220 G N 0.204 109.033 108.800 0.047 0.000 2.421 220 G HA2 -0.176 2.372 3.960 -2.353 0.000 0.216 220 G HA3 -0.176 2.372 3.960 -2.353 0.000 0.216 220 G C 1.620 176.557 174.900 0.062 0.000 1.171 220 G CA 0.891 46.014 45.100 0.039 0.000 0.775 220 G HN 0.352 nan 8.290 nan 0.000 0.543 221 F N 1.626 121.560 119.950 -0.026 0.000 2.146 221 F HA 0.024 3.138 4.527 -2.355 0.000 0.298 221 F C 2.714 178.491 175.800 -0.038 0.000 1.096 221 F CA 1.658 59.641 58.000 -0.029 0.000 1.275 221 F CB -0.202 38.789 39.000 -0.015 0.000 1.008 221 F HN 0.121 nan 8.300 nan 0.000 0.480 222 R N 0.631 121.152 120.500 0.036 0.000 2.083 222 R HA -0.140 2.788 4.340 -2.353 0.000 0.237 222 R C 0.595 176.807 176.300 -0.147 0.000 1.137 222 R CA 1.698 57.764 56.100 -0.056 0.000 0.951 222 R CB -0.678 29.634 30.300 0.019 0.000 0.851 222 R HN 0.181 nan 8.270 nan 0.000 0.434 226 R N 2.842 123.193 120.500 -0.248 0.000 2.096 226 R HA -0.001 2.928 4.340 -2.353 0.000 0.240 226 R C 2.374 178.562 176.300 -0.186 0.000 1.139 226 R CA 1.950 57.942 56.100 -0.180 0.000 0.952 226 R CB -1.314 28.902 30.300 -0.139 0.000 0.854 226 R HN 0.651 nan 8.270 nan 0.000 0.436 227 I N -1.164 119.247 120.570 -0.266 0.000 3.010 227 I HA 0.033 2.792 4.170 -2.353 0.000 0.271 227 I C 2.085 178.050 176.117 -0.253 0.000 1.293 227 I CA 1.240 62.353 61.300 -0.311 0.000 1.452 227 I CB -0.296 37.279 38.000 -0.709 0.000 1.082 227 I HN 0.227 nan 8.210 nan 0.000 0.484 228 A N 1.053 123.735 122.820 -0.230 0.000 2.066 228 A HA -0.006 2.902 4.320 -2.353 0.000 0.218 228 A C 1.409 178.947 177.584 -0.076 0.000 1.157 228 A CA 0.587 52.527 52.037 -0.162 0.000 0.670 228 A CB -0.400 18.498 19.000 -0.170 0.000 0.804 228 A HN 0.598 nan 8.150 nan 0.000 0.453 229 E N 1.589 121.749 120.200 -0.067 0.000 1.964 229 E HA 0.292 3.230 4.350 -2.353 0.000 0.264 229 E C -0.850 175.761 176.600 0.018 0.000 1.120 229 E CA -0.109 56.280 56.400 -0.020 0.000 1.061 229 E CB 0.025 29.708 29.700 -0.027 0.000 1.190 229 E HN 0.537 nan 8.360 nan 0.000 0.459 230 S N 0.662 116.402 115.700 0.065 0.000 2.537 230 S HA 0.195 3.253 4.470 -2.353 0.000 0.270 230 S C -0.459 174.259 174.600 0.196 0.000 1.142 230 S CA -1.327 56.961 58.200 0.147 0.000 0.870 230 S CB 1.597 64.939 63.200 0.238 0.000 1.112 230 S HN 0.333 nan 8.310 nan 0.000 0.466 231 E N 2.027 122.341 120.200 0.190 0.000 3.072 231 E HA 0.047 2.985 4.350 -2.353 0.000 0.241 231 E C -1.790 174.926 176.600 0.194 0.000 0.962 231 E CA -0.230 56.260 56.400 0.151 0.000 0.955 231 E CB -0.012 29.751 29.700 0.105 0.000 0.899 231 E HN 0.347 nan 8.360 nan 0.000 0.547 232 P HA -0.072 nan 4.420 nan 0.000 0.214 232 P C 0.664 178.020 177.300 0.093 0.000 1.163 232 P CA 1.543 64.724 63.100 0.135 0.000 0.883 232 P CB -0.278 31.471 31.700 0.081 0.000 0.788 236 A N 0.671 123.533 122.820 0.070 0.000 1.898 236 A HA -0.150 2.758 4.320 -2.353 0.000 0.216 236 A C 1.994 179.565 177.584 -0.022 0.000 1.181 236 A CA 2.607 54.667 52.037 0.039 0.000 0.620 236 A CB -1.095 17.920 19.000 0.025 0.000 0.819 236 A HN 0.240 nan 8.150 nan 0.000 0.442 237 S N 0.091 115.742 115.700 -0.083 0.000 2.382 237 S HA -0.110 2.948 4.470 -2.353 0.000 0.228 237 S C 1.901 176.416 174.600 -0.142 0.000 1.027 237 S CA 1.360 59.494 58.200 -0.111 0.000 0.991 237 S CB -0.727 62.389 63.200 -0.141 0.000 0.823 237 S HN 0.470 nan 8.310 nan 0.000 0.469 238 I N 0.790 121.226 120.570 -0.223 0.000 2.179 238 I HA -0.043 2.716 4.170 -2.353 0.000 0.242 238 I C 1.434 177.471 176.117 -0.133 0.000 1.088 238 I CA 0.474 61.598 61.300 -0.294 0.000 1.357 238 I CB -0.461 37.194 38.000 -0.576 0.000 1.051 238 I HN 0.271 nan 8.210 nan 0.000 0.409 242 N N 0.299 119.028 118.700 0.047 0.000 2.381 242 N HA 0.357 3.685 4.740 -2.353 0.000 0.257 242 N C 1.650 177.217 175.510 0.095 0.000 1.409 242 N CA 0.602 53.711 53.050 0.099 0.000 0.836 242 N CB 0.456 39.059 38.487 0.193 0.000 1.384 242 N HN 0.332 nan 8.380 nan 0.000 0.490 243 G N 1.194 110.031 108.800 0.062 0.000 2.476 243 G HA2 -0.180 2.368 3.960 -2.353 0.000 0.218 243 G HA3 -0.180 2.368 3.960 -2.353 0.000 0.218 243 G C -0.774 174.152 174.900 0.044 0.000 1.164 243 G CA 0.821 45.953 45.100 0.055 0.000 0.768 243 G HN 0.334 nan 8.290 nan 0.000 0.560 244 P HA -0.091 nan 4.420 nan 0.000 0.215 244 P C 2.265 179.572 177.300 0.012 0.000 1.157 244 P CA 2.200 65.312 63.100 0.020 0.000 0.874 244 P CB -0.185 31.527 31.700 0.020 0.000 0.790 245 A N -0.863 121.973 122.820 0.025 0.000 1.930 245 A HA -0.140 2.769 4.320 -2.353 0.000 0.217 245 A C 2.312 179.885 177.584 -0.018 0.000 1.175 245 A CA 1.739 53.782 52.037 0.009 0.000 0.627 245 A CB -1.652 17.367 19.000 0.033 0.000 0.815 245 A HN 0.038 nan 8.150 nan 0.000 0.443 246 V N -0.010 119.921 119.914 0.027 0.000 2.427 246 V HA -0.201 2.507 4.120 -2.353 0.000 0.248 246 V C 2.493 178.553 176.094 -0.057 0.000 1.051 246 V CA 1.673 63.984 62.300 0.018 0.000 1.048 246 V CB -0.699 31.204 31.823 0.134 0.000 0.666 246 V HN 0.551 nan 8.190 nan 0.000 0.456 247 L N 0.103 121.315 121.223 -0.019 0.000 2.093 247 L HA -0.188 2.740 4.340 -2.353 0.000 0.208 247 L C 2.296 179.125 176.870 -0.067 0.000 1.085 247 L CA 1.943 56.770 54.840 -0.022 0.000 0.755 247 L CB -0.522 41.538 42.059 0.002 0.000 0.904 247 L HN 0.404 nan 8.230 nan 0.000 0.435 248 D N -0.482 119.869 120.400 -0.081 0.000 2.183 248 D HA -0.151 3.077 4.640 -2.353 0.000 0.203 248 D C 2.243 178.439 176.300 -0.172 0.000 0.969 248 D CA 0.784 54.728 54.000 -0.092 0.000 0.842 248 D CB 0.251 41.011 40.800 -0.065 0.000 0.957 248 D HN -0.048 nan 8.370 nan 0.000 0.484 249 R N 0.093 120.399 120.500 -0.324 0.000 2.115 249 R HA 0.095 3.023 4.340 -2.353 0.000 0.226 249 R C 2.337 178.191 176.300 -0.743 0.000 1.100 249 R CA 0.405 56.125 56.100 -0.634 0.000 0.980 249 R CB -0.839 28.812 30.300 -1.083 0.000 0.875 249 R HN 0.395 nan 8.270 nan 0.000 0.445 250 I N 1.005 121.273 120.570 -0.504 0.000 2.202 250 I HA -0.215 2.543 4.170 -2.353 0.000 0.242 250 I C 1.961 178.100 176.117 0.037 0.000 1.091 250 I CA 1.218 62.453 61.300 -0.109 0.000 1.368 250 I CB -0.237 37.788 38.000 0.042 0.000 1.058 250 I HN 0.062 nan 8.210 nan 0.000 0.410 251 E N 0.514 120.706 120.200 -0.014 0.000 2.110 251 E HA -0.262 2.677 4.350 -2.353 0.000 0.193 251 E C 1.624 178.238 176.600 0.023 0.000 0.988 251 E CA 1.440 57.849 56.400 0.016 0.000 0.804 251 E CB -0.372 29.326 29.700 -0.004 0.000 0.745 251 E HN 0.514 nan 8.360 nan 0.000 0.458 252 D N -0.505 119.893 120.400 -0.003 0.000 2.149 252 D HA -0.135 3.093 4.640 -2.353 0.000 0.201 252 D C 1.736 178.084 176.300 0.081 0.000 0.972 252 D CA 0.474 54.483 54.000 0.015 0.000 0.835 252 D CB -0.141 40.652 40.800 -0.012 0.000 0.966 252 D HN 0.037 nan 8.370 nan 0.000 0.476 253 F N 1.153 121.103 119.950 -0.001 0.000 2.186 253 F HA 0.031 3.148 4.527 -2.350 0.000 0.299 253 F C 2.066 177.927 175.800 0.102 0.000 1.090 253 F CA 1.181 59.254 58.000 0.123 0.000 1.307 253 F CB -0.002 39.202 39.000 0.340 0.000 1.019 253 F HN -0.148 nan 8.300 nan 0.000 0.489 254 K N 0.113 120.617 120.400 0.172 0.000 2.063 254 K HA -0.210 2.698 4.320 -2.353 0.000 0.208 254 K C 2.016 178.606 176.600 -0.016 0.000 1.048 254 K CA 1.818 58.152 56.287 0.079 0.000 0.928 254 K CB -0.157 32.400 32.500 0.095 0.000 0.713 254 K HN 0.176 nan 8.250 nan 0.000 0.442 255 K N 0.524 120.915 120.400 -0.015 0.000 2.026 255 K HA -0.124 2.784 4.320 -2.353 0.000 0.208 255 K C 2.101 178.664 176.600 -0.061 0.000 1.048 255 K CA 1.433 57.701 56.287 -0.031 0.000 0.929 255 K CB -0.054 32.430 32.500 -0.026 0.000 0.713 255 K HN 0.080 nan 8.250 nan 0.000 0.439 256 R N 0.603 121.032 120.500 -0.118 0.000 2.105 256 R HA -0.101 2.828 4.340 -2.353 0.000 0.239 256 R C 2.309 178.482 176.300 -0.212 0.000 1.135 256 R CA 1.227 57.234 56.100 -0.155 0.000 0.967 256 R CB -0.442 29.715 30.300 -0.238 0.000 0.861 256 R HN 0.170 nan 8.270 nan 0.000 0.442 257 L N 0.602 121.659 121.223 -0.278 0.000 2.027 257 L HA -0.193 2.735 4.340 -2.353 0.000 0.206 257 L C 1.803 178.582 176.870 -0.152 0.000 1.074 257 L CA 1.193 55.894 54.840 -0.232 0.000 0.745 257 L CB -0.516 41.449 42.059 -0.157 0.000 0.898 257 L HN 0.169 nan 8.230 nan 0.000 0.433 258 D N -1.137 119.209 120.400 -0.090 0.000 2.144 258 D HA -0.231 2.997 4.640 -2.353 0.000 0.199 258 D C 1.974 178.235 176.300 -0.066 0.000 0.984 258 D CA 1.159 55.122 54.000 -0.060 0.000 0.834 258 D CB -0.304 40.481 40.800 -0.024 0.000 0.955 258 D HN 0.422 nan 8.370 nan 0.000 0.465 259 H N 0.628 119.604 119.070 -0.156 0.000 2.319 259 H HA -0.097 3.044 4.556 -2.357 0.000 0.299 259 H C 2.009 177.198 175.328 -0.232 0.000 1.092 259 H CA 1.216 57.164 56.048 -0.166 0.000 1.302 259 H CB 0.135 29.800 29.762 -0.162 0.000 1.373 259 H HN -0.061 nan 8.280 nan 0.000 0.497 260 V N 1.217 120.870 119.914 -0.435 0.000 2.427 260 V HA -0.224 2.484 4.120 -2.353 0.000 0.248 260 V C 2.985 178.859 176.094 -0.367 0.000 1.051 260 V CA 1.356 63.307 62.300 -0.583 0.000 1.048 260 V CB -0.998 30.397 31.823 -0.713 0.000 0.666 260 V HN 0.586 nan 8.190 nan 0.000 0.456 261 A N -0.114 122.559 122.820 -0.245 0.000 1.902 261 A HA -0.253 2.655 4.320 -2.353 0.000 0.217 261 A C 1.994 179.490 177.584 -0.147 0.000 1.181 261 A CA 2.050 53.993 52.037 -0.156 0.000 0.623 261 A CB -0.584 18.354 19.000 -0.103 0.000 0.818 261 A HN 0.527 nan 8.150 nan 0.000 0.443 262 D N -0.175 120.125 120.400 -0.166 0.000 2.084 262 D HA -0.124 3.104 4.640 -2.353 0.000 0.194 262 D C 1.818 178.021 176.300 -0.162 0.000 0.990 262 D CA 0.964 54.882 54.000 -0.136 0.000 0.826 262 D CB -0.401 40.329 40.800 -0.116 0.000 0.971 262 D HN 0.222 nan 8.370 nan 0.000 0.453 263 L N 0.904 121.968 121.223 -0.265 0.000 2.043 263 L HA -0.159 2.769 4.340 -2.353 0.000 0.212 263 L C 2.411 179.197 176.870 -0.140 0.000 1.075 263 L CA 1.183 55.883 54.840 -0.233 0.000 0.752 263 L CB -0.876 40.973 42.059 -0.350 0.000 0.891 263 L HN 0.135 nan 8.230 nan 0.000 0.432 264 I N -1.004 119.483 120.570 -0.138 0.000 2.202 264 I HA -0.318 2.440 4.170 -2.353 0.000 0.242 264 I C 2.354 178.437 176.117 -0.056 0.000 1.091 264 I CA 1.126 62.378 61.300 -0.079 0.000 1.368 264 I CB -0.356 37.600 38.000 -0.073 0.000 1.058 264 I HN 0.218 nan 8.210 nan 0.000 0.410 265 K N 1.003 121.365 120.400 -0.063 0.000 2.152 265 K HA -0.117 2.791 4.320 -2.353 0.000 0.206 265 K C 1.861 178.439 176.600 -0.037 0.000 1.048 265 K CA 1.499 57.760 56.287 -0.043 0.000 0.933 265 K CB -0.210 32.263 32.500 -0.044 0.000 0.721 265 K HN 0.317 nan 8.250 nan 0.000 0.447 266 A N 0.893 123.685 122.820 -0.048 0.000 2.278 266 A HA -0.005 2.903 4.320 -2.353 0.000 0.212 266 A C -0.178 177.390 177.584 -0.027 0.000 1.213 266 A CA 0.084 52.099 52.037 -0.036 0.000 0.840 266 A CB -0.260 18.714 19.000 -0.043 0.000 0.866 266 A HN 0.348 nan 8.150 nan 0.000 0.489 267 E N 0.112 120.297 120.200 -0.025 0.000 2.328 267 E HA -0.219 2.720 4.350 -2.353 0.000 0.233 267 E C -0.616 175.982 176.600 -0.004 0.000 1.219 267 E CA 0.669 57.063 56.400 -0.010 0.000 0.717 267 E CB -0.980 28.718 29.700 -0.003 0.000 1.210 267 E HN 0.604 nan 8.360 nan 0.000 0.381 268 D N 0.546 120.938 120.400 -0.014 0.000 2.524 268 D HA 0.078 3.306 4.640 -2.353 0.000 0.222 268 D C 0.868 177.183 176.300 0.025 0.000 1.142 268 D CA 0.057 54.054 54.000 -0.004 0.000 0.973 268 D CB 0.376 41.160 40.800 -0.026 0.000 1.025 268 D HN 0.311 nan 8.370 nan 0.000 0.519 269 E N 0.785 121.016 120.200 0.051 0.000 2.110 269 E HA -0.173 2.765 4.350 -2.353 0.000 0.193 269 E C 1.511 178.211 176.600 0.167 0.000 0.988 269 E CA 1.020 57.486 56.400 0.110 0.000 0.804 269 E CB 0.389 30.157 29.700 0.113 0.000 0.745 269 E HN 0.455 nan 8.360 nan 0.000 0.458 270 S N 0.515 116.275 115.700 0.100 0.000 2.399 270 S HA -0.100 2.958 4.470 -2.353 0.000 0.231 270 S C 2.145 176.849 174.600 0.174 0.000 1.022 270 S CA 0.819 59.076 58.200 0.096 0.000 0.983 270 S CB -0.168 63.022 63.200 -0.017 0.000 0.803 270 S HN 0.364 nan 8.310 nan 0.000 0.480 271 A N 2.159 125.051 122.820 0.120 0.000 1.873 271 A HA 0.112 3.021 4.320 -2.353 0.000 0.215 271 A C 2.187 179.867 177.584 0.161 0.000 1.186 271 A CA 1.273 53.379 52.037 0.114 0.000 0.616 271 A CB -0.788 18.229 19.000 0.029 0.000 0.823 271 A HN 0.521 nan 8.150 nan 0.000 0.442 272 I N -2.701 117.950 120.570 0.136 0.000 2.361 272 I HA -0.264 2.495 4.170 -2.353 0.000 0.251 272 I C 2.389 178.714 176.117 0.347 0.000 1.133 272 I CA 1.310 62.697 61.300 0.145 0.000 1.413 272 I CB -0.276 37.800 38.000 0.127 0.000 1.073 272 I HN 0.671 nan 8.210 nan 0.000 0.424 273 W N 1.931 123.343 121.300 0.186 0.000 2.355 273 W HA -0.246 4.447 4.660 0.055 0.000 0.309 273 W C 2.609 179.235 176.519 0.177 0.000 1.206 273 W CA 1.859 59.329 57.345 0.209 0.000 1.284 273 W CB 0.052 29.587 29.460 0.125 0.000 1.145 273 W HN 0.099 nan 8.180 nan 0.000 0.502 274 E N -0.570 119.973 120.200 0.572 0.000 2.106 274 E HA -0.282 2.656 4.350 -2.353 0.000 0.192 274 E C 2.101 178.844 176.600 0.238 0.000 0.984 274 E CA 1.437 58.081 56.400 0.407 0.000 0.806 274 E CB -0.615 29.252 29.700 0.279 0.000 0.750 274 E HN 0.288 nan 8.360 nan 0.000 0.458 275 F N 0.480 120.449 119.950 0.031 0.000 2.069 275 F HA -0.231 2.872 4.527 -2.374 0.000 0.298 275 F C 1.615 177.297 175.800 -0.197 0.000 1.113 275 F CA 1.672 59.588 58.000 -0.139 0.000 1.214 275 F CB -0.534 38.272 39.000 -0.324 0.000 0.978 275 F HN 0.032 nan 8.300 nan 0.000 0.474 276 F N 0.737 120.575 119.950 -0.186 0.000 2.186 276 F HA -0.088 3.007 4.527 -2.387 0.000 0.299 276 F C 2.395 178.009 175.800 -0.311 0.000 1.090 276 F CA 1.699 59.482 58.000 -0.362 0.000 1.307 276 F CB -1.226 37.625 39.000 -0.249 0.000 1.019 276 F HN 0.065 nan 8.300 nan 0.000 0.489 277 D N 0.075 120.430 120.400 -0.076 0.000 2.144 277 D HA -0.236 2.993 4.640 -2.353 0.000 0.199 277 D C 1.975 178.255 176.300 -0.034 0.000 0.984 277 D CA 1.399 55.350 54.000 -0.081 0.000 0.834 277 D CB -0.288 40.548 40.800 0.059 0.000 0.955 277 D HN 0.126 nan 8.370 nan 0.000 0.465 278 N N -0.659 118.018 118.700 -0.038 0.000 2.244 278 N HA -0.054 3.274 4.740 -2.353 0.000 0.183 278 N C 1.854 177.305 175.510 -0.098 0.000 1.016 278 N CA 1.731 54.754 53.050 -0.045 0.000 0.866 278 N CB -0.506 37.962 38.487 -0.033 0.000 0.980 278 N HN 0.203 nan 8.380 nan 0.000 0.430 279 G N 0.208 108.895 108.800 -0.187 0.000 2.402 279 G HA2 -0.255 2.293 3.960 -2.353 0.000 0.216 279 G HA3 -0.255 2.293 3.960 -2.353 0.000 0.216 279 G C 1.654 176.500 174.900 -0.091 0.000 1.162 279 G CA 0.629 45.622 45.100 -0.177 0.000 0.777 279 G HN 0.382 nan 8.290 nan 0.000 0.539 280 R N 0.452 120.905 120.500 -0.078 0.000 2.075 280 R HA 0.011 2.939 4.340 -2.353 0.000 0.232 280 R C 2.445 178.722 176.300 -0.038 0.000 1.126 280 R CA 1.538 57.603 56.100 -0.058 0.000 0.963 280 R CB -0.204 30.052 30.300 -0.072 0.000 0.858 280 R HN 0.278 nan 8.270 nan 0.000 0.435 281 K N 0.144 120.527 120.400 -0.028 0.000 1.984 281 K HA -0.080 2.828 4.320 -2.353 0.000 0.209 281 K C 2.104 178.698 176.600 -0.011 0.000 1.046 281 K CA 1.402 57.682 56.287 -0.010 0.000 0.934 281 K CB 0.010 32.512 32.500 0.004 0.000 0.717 281 K HN -0.011 nan 8.250 nan 0.000 0.438 282 K N 0.810 121.199 120.400 -0.017 0.000 2.152 282 K HA -0.184 2.725 4.320 -2.353 0.000 0.206 282 K C 2.106 178.699 176.600 -0.012 0.000 1.048 282 K CA 1.276 57.555 56.287 -0.012 0.000 0.933 282 K CB -0.204 32.285 32.500 -0.018 0.000 0.721 282 K HN 0.040 nan 8.250 nan 0.000 0.447 283 R N 1.723 122.211 120.500 -0.020 0.000 2.115 283 R HA -0.047 2.881 4.340 -2.353 0.000 0.230 283 R C 1.841 178.134 176.300 -0.012 0.000 1.111 283 R CA 1.611 57.700 56.100 -0.017 0.000 0.976 283 R CB -0.025 30.259 30.300 -0.026 0.000 0.870 283 R HN 0.063 nan 8.270 nan 0.000 0.445 284 K N -0.022 120.371 120.400 -0.011 0.000 2.166 284 K HA 0.035 2.944 4.320 -2.353 0.000 0.201 284 K C 0.319 176.919 176.600 -0.001 0.000 1.052 284 K CA 0.393 56.676 56.287 -0.007 0.000 0.969 284 K CB 0.109 32.605 32.500 -0.007 0.000 0.761 284 K HN 0.303 nan 8.250 nan 0.000 0.459 285 E N 0.000 120.200 120.200 0.001 0.000 2.725 285 E HA 0.000 2.938 4.350 -2.353 0.000 0.291 285 E CA 0.000 56.403 56.400 0.005 0.000 0.976 285 E CB 0.000 29.704 29.700 0.006 0.000 0.812 285 E HN 0.000 nan 8.360 nan 0.000 0.440