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 2ve6_1_J DATA FIRST_RESID 1 DATA SEQUENCE GPHSMRYFET AVSRPGLEEP RYISVGYVDN KEFVRFDSDA ENPRYEPRAP DATA SEQUENCE WMEQEGPEYW ERETQKAKGQ EQWFRVSLRN LLGYYNQSAG GSHTLQQMSG DATA SEQUENCE cDLGSDWRLL RGYLQFAYEG RDYIALNEDL KTWTAADMAA QITRRKWEQS DATA SEQUENCE GAAEHYKAYL EGEcVEWLHR YLKNGNATLL RTDSPKAHVT HHPRSKGEVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELTQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQNYTcR VYHEGLPEPL TLRWEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.751 174.900 -0.248 0.000 0.946 1 G CA 0.000 44.992 45.100 -0.179 0.000 0.502 2 P HA 0.436 nan 4.420 nan 0.000 0.276 2 P C -1.036 176.079 177.300 -0.309 0.000 1.252 2 P CA -0.248 62.703 63.100 -0.247 0.000 0.802 2 P CB 0.561 32.197 31.700 -0.106 0.000 1.035 3 H N -0.063 118.928 119.070 -0.131 0.000 2.582 3 H HA 0.425 4.980 4.556 -0.001 0.000 0.345 3 H C 0.304 175.572 175.328 -0.101 0.000 1.104 3 H CA 0.066 56.020 56.048 -0.157 0.000 1.390 3 H CB 1.095 30.678 29.762 -0.297 0.000 1.461 3 H HN 0.549 nan 8.280 nan 0.000 0.551 4 S N 2.584 118.315 115.700 0.052 0.000 2.537 4 S HA 0.454 4.923 4.470 -0.001 0.000 0.271 4 S C -0.739 173.909 174.600 0.079 0.000 1.148 4 S CA -1.055 57.172 58.200 0.044 0.000 0.868 4 S CB 2.358 65.552 63.200 -0.010 0.000 1.115 4 S HN 0.589 nan 8.310 nan 0.000 0.461 5 M N 2.458 122.131 119.600 0.122 0.000 2.456 5 M HA 0.679 5.159 4.480 -0.001 0.000 0.324 5 M C -1.445 174.999 176.300 0.240 0.000 1.124 5 M CA -0.414 55.000 55.300 0.189 0.000 0.959 5 M CB 1.501 34.247 32.600 0.243 0.000 1.692 5 M HN 0.804 nan 8.290 nan 0.000 0.444 6 R N 3.292 123.962 120.500 0.283 0.000 2.651 6 R HA 0.406 4.746 4.340 -0.001 0.000 0.278 6 R C -2.150 174.364 176.300 0.356 0.000 1.010 6 R CA -0.575 55.757 56.100 0.386 0.000 0.896 6 R CB 1.829 32.390 30.300 0.435 0.000 1.211 6 R HN 0.738 nan 8.270 nan 0.000 0.456 7 Y N 1.511 122.100 120.300 0.482 0.000 2.338 7 Y HA 0.409 4.959 4.550 -0.001 0.000 0.328 7 Y C -0.475 175.701 175.900 0.460 0.000 0.965 7 Y CA -0.542 57.799 58.100 0.401 0.000 1.208 7 Y CB 1.245 39.873 38.460 0.279 0.000 1.132 7 Y HN 0.358 nan 8.280 nan 0.000 0.469 8 F N 3.007 123.114 119.950 0.262 0.000 2.334 8 F HA 0.369 4.896 4.527 -0.001 0.000 0.367 8 F C 0.128 176.010 175.800 0.137 0.000 1.115 8 F CA -1.177 56.953 58.000 0.218 0.000 1.116 8 F CB 0.809 39.982 39.000 0.289 0.000 1.230 8 F HN 0.382 nan 8.300 nan 0.000 0.484 9 E N 1.897 122.226 120.200 0.217 0.000 2.183 9 E HA 0.588 4.938 4.350 -0.001 0.000 0.271 9 E C -0.793 175.827 176.600 0.033 0.000 0.919 9 E CA -0.751 55.707 56.400 0.096 0.000 0.781 9 E CB 2.072 31.939 29.700 0.278 0.000 1.140 9 E HN 0.366 nan 8.360 nan 0.000 0.402 10 T N 1.050 115.503 114.554 -0.168 0.000 2.893 10 T HA 0.661 5.011 4.350 -0.001 0.000 0.293 10 T C -1.106 173.482 174.700 -0.186 0.000 1.027 10 T CA -0.772 61.273 62.100 -0.091 0.000 0.988 10 T CB 1.629 70.482 68.868 -0.024 0.000 1.043 10 T HN 0.492 nan 8.240 nan 0.000 0.461 11 A N 2.169 124.965 122.820 -0.041 0.000 2.381 11 A HA 0.773 5.093 4.320 -0.001 0.000 0.299 11 A C -1.070 176.591 177.584 0.129 0.000 1.049 11 A CA -0.675 51.394 52.037 0.053 0.000 0.715 11 A CB 1.219 20.277 19.000 0.098 0.000 1.222 11 A HN 0.679 nan 8.150 nan 0.000 0.428 12 V N 2.822 122.795 119.914 0.099 0.000 2.443 12 V HA 0.481 4.601 4.120 -0.001 0.000 0.293 12 V C 0.569 176.709 176.094 0.077 0.000 1.021 12 V CA -0.413 61.937 62.300 0.083 0.000 0.848 12 V CB 1.366 33.213 31.823 0.040 0.000 0.998 12 V HN 1.093 nan 8.190 nan 0.000 0.424 13 S N 5.689 121.443 115.700 0.090 0.000 2.600 13 S HA 0.783 5.252 4.470 -0.001 0.000 0.265 13 S C -0.146 174.463 174.600 0.014 0.000 1.325 13 S CA -0.743 57.498 58.200 0.068 0.000 1.002 13 S CB 0.981 64.245 63.200 0.108 0.000 0.921 13 S HN 0.956 nan 8.310 nan 0.000 0.554 14 R N -0.821 119.682 120.500 0.005 0.000 2.604 14 R HA 0.482 4.821 4.340 -0.001 0.000 0.261 14 R C -3.540 172.752 176.300 -0.013 0.000 1.080 14 R CA -1.788 54.302 56.100 -0.017 0.000 0.917 14 R CB 0.475 30.770 30.300 -0.009 0.000 1.252 14 R HN 0.459 nan 8.270 nan 0.000 0.456 15 P HA 0.124 nan 4.420 nan 0.000 0.276 15 P C 0.594 177.889 177.300 -0.008 0.000 1.230 15 P CA 1.175 64.265 63.100 -0.016 0.000 0.776 15 P CB 1.324 33.010 31.700 -0.024 0.000 0.888 16 G N 2.212 111.010 108.800 -0.003 0.000 2.729 16 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.216 16 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.216 16 G C -0.269 174.632 174.900 0.002 0.000 1.252 16 G CA -0.334 44.766 45.100 -0.001 0.000 0.751 16 G HN 0.499 nan 8.290 nan 0.000 0.527 17 L N 1.723 122.948 121.223 0.003 0.000 2.350 17 L HA 0.593 4.933 4.340 -0.001 0.000 0.275 17 L C 1.463 178.341 176.870 0.013 0.000 1.099 17 L CA 0.351 55.195 54.840 0.007 0.000 0.808 17 L CB 1.282 43.345 42.059 0.008 0.000 1.149 17 L HN 0.531 nan 8.230 nan 0.000 0.442 18 E N 2.307 122.515 120.200 0.014 0.000 2.008 18 E HA -0.090 4.260 4.350 -0.001 0.000 0.191 18 E C 0.077 176.692 176.600 0.025 0.000 0.986 18 E CA 1.223 57.633 56.400 0.017 0.000 0.807 18 E CB 0.220 29.928 29.700 0.014 0.000 0.766 18 E HN 0.479 nan 8.360 nan 0.000 0.450 19 E N 2.779 122.996 120.200 0.029 0.000 2.257 19 E HA 0.134 4.484 4.350 -0.001 0.000 0.278 19 E C -2.007 174.623 176.600 0.051 0.000 1.049 19 E CA -1.718 54.707 56.400 0.041 0.000 0.876 19 E CB 0.755 30.481 29.700 0.044 0.000 1.035 19 E HN 0.346 nan 8.360 nan 0.000 0.419 20 P HA 0.120 nan 4.420 nan 0.000 0.274 20 P C -0.158 177.199 177.300 0.094 0.000 1.237 20 P CA -0.529 62.617 63.100 0.076 0.000 0.793 20 P CB 0.667 32.426 31.700 0.098 0.000 0.977 21 R N 1.870 122.416 120.500 0.076 0.000 2.404 21 R HA 0.111 4.450 4.340 -0.001 0.000 0.315 21 R C -1.108 175.261 176.300 0.115 0.000 1.032 21 R CA 0.097 56.240 56.100 0.073 0.000 0.992 21 R CB -1.199 29.117 30.300 0.026 0.000 0.959 21 R HN 0.452 nan 8.270 nan 0.000 0.428 22 Y N 5.525 125.826 120.300 0.002 0.000 2.377 22 Y HA 0.589 5.138 4.550 -0.001 0.000 0.339 22 Y C -0.889 175.021 175.900 0.017 0.000 1.011 22 Y CA -1.288 56.793 58.100 -0.032 0.000 1.093 22 Y CB 1.026 39.484 38.460 -0.003 0.000 1.201 22 Y HN 0.552 nan 8.280 nan 0.000 0.455 23 I N 5.068 125.210 120.570 -0.713 0.000 2.571 23 I HA 0.257 4.427 4.170 -0.001 0.000 0.289 23 I C -1.053 174.655 176.117 -0.682 0.000 1.115 23 I CA -0.723 60.248 61.300 -0.548 0.000 1.045 23 I CB 2.096 39.944 38.000 -0.253 0.000 1.238 23 I HN 0.559 nan 8.210 nan 0.000 0.424 24 S N 5.889 121.290 115.700 -0.498 0.000 2.552 24 S HA 0.696 5.165 4.470 -0.001 0.000 0.314 24 S C -0.935 173.634 174.600 -0.050 0.000 1.099 24 S CA -0.435 57.638 58.200 -0.211 0.000 1.070 24 S CB 1.197 64.352 63.200 -0.076 0.000 0.998 24 S HN 0.308 nan 8.310 nan 0.000 0.474 25 V N 4.197 124.097 119.914 -0.023 0.000 2.459 25 V HA 0.758 4.878 4.120 -0.001 0.000 0.295 25 V C 0.836 176.701 176.094 -0.382 0.000 1.029 25 V CA -0.597 61.560 62.300 -0.238 0.000 0.874 25 V CB 1.569 33.200 31.823 -0.320 0.000 0.985 25 V HN 0.953 nan 8.190 nan 0.000 0.438 26 G N 3.172 111.547 108.800 -0.708 0.000 2.416 26 G HA2 0.653 4.612 3.960 -0.001 0.000 0.324 26 G HA3 0.653 4.612 3.960 -0.001 0.000 0.324 26 G C -1.505 172.878 174.900 -0.862 0.000 1.194 26 G CA -0.300 44.173 45.100 -1.045 0.000 0.922 26 G HN 0.515 nan 8.290 nan 0.000 0.467 27 Y N 0.767 121.032 120.300 -0.058 0.000 2.429 27 Y HA 0.572 5.122 4.550 -0.001 0.000 0.342 27 Y C -0.048 176.025 175.900 0.288 0.000 1.004 27 Y CA -0.957 57.240 58.100 0.161 0.000 1.075 27 Y CB 2.955 41.385 38.460 -0.049 0.000 1.214 27 Y HN 0.321 nan 8.280 nan 0.000 0.455 28 V N 2.797 122.960 119.914 0.415 0.000 2.482 28 V HA 0.231 4.350 4.120 -0.001 0.000 0.295 28 V C -0.998 175.217 176.094 0.202 0.000 1.026 28 V CA -1.190 61.216 62.300 0.177 0.000 0.856 28 V CB 1.339 33.145 31.823 -0.028 0.000 1.001 28 V HN 0.924 nan 8.190 nan 0.000 0.424 29 D N 4.269 124.746 120.400 0.128 0.000 2.689 29 D HA -0.177 4.463 4.640 -0.001 0.000 0.237 29 D C 0.563 176.916 176.300 0.089 0.000 1.148 29 D CA 1.047 55.098 54.000 0.084 0.000 0.656 29 D CB -1.017 39.846 40.800 0.104 0.000 1.050 29 D HN 0.850 nan 8.370 nan 0.000 0.426 30 N N -0.968 117.767 118.700 0.058 0.000 2.721 30 N HA -0.248 4.492 4.740 -0.001 0.000 0.249 30 N C -0.226 175.393 175.510 0.182 0.000 1.072 30 N CA 1.344 54.383 53.050 -0.018 0.000 0.710 30 N CB -0.612 37.794 38.487 -0.135 0.000 0.993 30 N HN 0.616 nan 8.380 nan 0.000 0.547 31 K N 0.554 121.164 120.400 0.351 0.000 2.471 31 K HA 0.220 4.539 4.320 -0.001 0.000 0.252 31 K C -0.635 176.225 176.600 0.433 0.000 0.938 31 K CA -0.503 56.033 56.287 0.415 0.000 0.796 31 K CB 1.716 34.471 32.500 0.425 0.000 1.161 31 K HN 0.179 nan 8.250 nan 0.000 0.425 32 E N 3.709 124.097 120.200 0.313 0.000 2.351 32 E HA -0.029 4.321 4.350 -0.001 0.000 0.266 32 E C 0.118 176.722 176.600 0.007 0.000 1.031 32 E CA 0.110 56.503 56.400 -0.012 0.000 0.911 32 E CB 0.303 29.928 29.700 -0.124 0.000 0.986 32 E HN 0.513 nan 8.360 nan 0.000 0.446 33 F N 4.083 123.909 119.950 -0.207 0.000 2.637 33 F HA 0.228 4.755 4.527 -0.000 0.000 0.284 33 F C -0.129 175.532 175.800 -0.232 0.000 1.105 33 F CA -0.267 57.554 58.000 -0.298 0.000 1.356 33 F CB 0.143 38.919 39.000 -0.374 0.000 1.096 33 F HN 0.141 nan 8.300 nan 0.000 0.616 34 V N -0.390 118.918 119.914 -1.011 0.000 3.130 34 V HA 0.795 4.915 4.120 -0.001 0.000 0.310 34 V C -0.995 174.908 176.094 -0.318 0.000 1.158 34 V CA -1.218 60.774 62.300 -0.514 0.000 1.029 34 V CB 1.831 33.383 31.823 -0.453 0.000 1.057 34 V HN 0.448 nan 8.190 nan 0.000 0.436 35 R N 1.339 121.815 120.500 -0.041 0.000 2.561 35 R HA 0.660 5.000 4.340 -0.001 0.000 0.266 35 R C -2.504 173.720 176.300 -0.127 0.000 1.091 35 R CA -0.446 55.596 56.100 -0.096 0.000 0.927 35 R CB 2.116 32.306 30.300 -0.183 0.000 1.240 35 R HN 0.899 nan 8.270 nan 0.000 0.449 36 F N 2.651 122.328 119.950 -0.455 0.000 2.546 36 F HA 0.592 5.119 4.527 -0.000 0.000 0.320 36 F C -1.290 174.281 175.800 -0.382 0.000 1.076 36 F CA -0.466 57.190 58.000 -0.572 0.000 0.928 36 F CB 2.084 40.473 39.000 -1.018 0.000 1.189 36 F HN 0.496 nan 8.300 nan 0.000 0.465 37 D N 2.071 121.911 120.400 -0.933 0.000 2.764 37 D HA 0.136 4.775 4.640 -0.001 0.000 0.227 37 D C 0.307 176.231 176.300 -0.628 0.000 1.347 37 D CA 0.072 53.748 54.000 -0.541 0.000 0.953 37 D CB 2.018 42.604 40.800 -0.357 0.000 1.476 37 D HN 0.553 nan 8.370 nan 0.000 0.585 38 S N 1.989 117.554 115.700 -0.225 0.000 2.419 38 S HA -0.136 4.333 4.470 -0.001 0.000 0.233 38 S C 1.056 175.596 174.600 -0.100 0.000 1.016 38 S CA 0.817 58.988 58.200 -0.048 0.000 0.974 38 S CB 0.177 63.498 63.200 0.202 0.000 0.786 38 S HN 0.449 nan 8.310 nan 0.000 0.492 39 D N 1.813 122.143 120.400 -0.117 0.000 2.328 39 D HA 0.412 5.052 4.640 -0.001 0.000 0.221 39 D C 0.676 176.897 176.300 -0.132 0.000 1.072 39 D CA 0.203 54.145 54.000 -0.097 0.000 0.850 39 D CB 0.380 41.138 40.800 -0.070 0.000 0.922 39 D HN 0.564 nan 8.370 nan 0.000 0.516 40 A N 0.804 123.502 122.820 -0.202 0.000 2.425 40 A HA 0.006 4.325 4.320 -0.001 0.000 0.242 40 A C 1.542 179.034 177.584 -0.154 0.000 1.077 40 A CA -0.180 51.736 52.037 -0.202 0.000 0.781 40 A CB 0.660 19.484 19.000 -0.293 0.000 1.020 40 A HN 0.161 nan 8.150 nan 0.000 0.494 41 E N 0.851 120.975 120.200 -0.127 0.000 2.048 41 E HA -0.247 4.103 4.350 -0.001 0.000 0.202 41 E C 0.198 176.742 176.600 -0.094 0.000 1.021 41 E CA 1.530 57.873 56.400 -0.095 0.000 0.825 41 E CB -0.018 29.631 29.700 -0.086 0.000 0.756 41 E HN 0.655 nan 8.360 nan 0.000 0.454 42 N N 0.534 119.166 118.700 -0.114 0.000 2.518 42 N HA 0.196 4.936 4.740 -0.001 0.000 0.254 42 N C -2.741 172.673 175.510 -0.160 0.000 0.979 42 N CA -1.956 51.033 53.050 -0.103 0.000 0.930 42 N CB 1.619 40.058 38.487 -0.080 0.000 1.152 42 N HN -0.040 nan 8.380 nan 0.000 0.505 43 P HA 0.187 nan 4.420 nan 0.000 0.274 43 P C -0.835 176.333 177.300 -0.220 0.000 1.291 43 P CA 0.089 62.984 63.100 -0.343 0.000 0.815 43 P CB 0.133 31.703 31.700 -0.218 0.000 0.897 44 R N 1.600 121.903 120.500 -0.329 0.000 2.712 44 R HA 0.405 4.745 4.340 -0.001 0.000 0.272 44 R C -1.183 175.147 176.300 0.050 0.000 1.032 44 R CA -1.049 55.086 56.100 0.060 0.000 0.874 44 R CB 0.269 30.608 30.300 0.065 0.000 1.256 44 R HN -0.020 nan 8.270 nan 0.000 0.468 45 Y N 1.895 122.386 120.300 0.317 0.000 2.650 45 Y HA 0.073 4.623 4.550 -0.000 0.000 0.342 45 Y C 0.270 176.124 175.900 -0.077 0.000 1.110 45 Y CA 0.713 58.954 58.100 0.235 0.000 1.438 45 Y CB 0.542 39.218 38.460 0.360 0.000 1.181 45 Y HN 0.299 nan 8.280 nan 0.000 0.526 46 E N 6.468 126.631 120.200 -0.062 0.000 2.277 46 E HA 0.252 4.602 4.350 -0.001 0.000 0.274 46 E C -2.537 173.908 176.600 -0.259 0.000 1.022 46 E CA -2.150 54.071 56.400 -0.299 0.000 0.853 46 E CB 0.992 30.546 29.700 -0.244 0.000 1.086 46 E HN 0.304 nan 8.360 nan 0.000 0.397 47 P HA 0.221 nan 4.420 nan 0.000 0.282 47 P C 0.106 177.320 177.300 -0.145 0.000 1.274 47 P CA -0.308 62.717 63.100 -0.126 0.000 0.770 47 P CB 0.823 32.479 31.700 -0.073 0.000 0.867 48 R N 1.657 122.068 120.500 -0.149 0.000 2.437 48 R HA 0.436 4.776 4.340 -0.001 0.000 0.257 48 R C 0.303 176.506 176.300 -0.162 0.000 0.927 48 R CA -0.266 55.741 56.100 -0.156 0.000 1.078 48 R CB 0.534 30.733 30.300 -0.169 0.000 1.161 48 R HN 0.508 nan 8.270 nan 0.000 0.529 49 A N 1.293 123.961 122.820 -0.253 0.000 2.393 49 A HA 0.556 4.875 4.320 -0.001 0.000 0.306 49 A C -2.015 175.326 177.584 -0.405 0.000 1.050 49 A CA -1.327 50.483 52.037 -0.379 0.000 0.724 49 A CB 1.784 20.360 19.000 -0.706 0.000 1.248 49 A HN -0.163 nan 8.150 nan 0.000 0.424 50 P HA -0.120 nan 4.420 nan 0.000 0.222 50 P C 1.003 178.325 177.300 0.037 0.000 1.147 50 P CA 1.168 64.243 63.100 -0.043 0.000 0.790 50 P CB -0.077 31.655 31.700 0.054 0.000 0.780 51 W N -1.819 119.543 121.300 0.104 0.000 3.180 51 W HA 0.226 4.886 4.660 -0.000 0.000 0.254 51 W C 0.787 177.393 176.519 0.145 0.000 1.318 51 W CA -0.206 57.204 57.345 0.109 0.000 1.608 51 W CB -1.128 28.389 29.460 0.094 0.000 1.124 51 W HN -0.153 nan 8.180 nan 0.000 0.694 52 M N 1.137 120.697 119.600 -0.068 0.000 2.541 52 M HA 0.027 4.506 4.480 -0.001 0.000 0.252 52 M C 1.607 178.076 176.300 0.281 0.000 1.125 52 M CA 0.680 56.038 55.300 0.097 0.000 1.091 52 M CB -0.676 31.964 32.600 0.066 0.000 1.420 52 M HN 0.124 nan 8.290 nan 0.000 0.486 53 E N 0.976 121.299 120.200 0.205 0.000 2.160 53 E HA -0.237 4.112 4.350 -0.001 0.000 0.195 53 E C 1.827 178.566 176.600 0.232 0.000 0.991 53 E CA 1.241 57.771 56.400 0.216 0.000 0.810 53 E CB -0.130 29.647 29.700 0.129 0.000 0.742 53 E HN 0.688 nan 8.360 nan 0.000 0.466 54 Q N 0.932 120.848 119.800 0.194 0.000 2.436 54 Q HA -0.025 4.314 4.340 -0.001 0.000 0.209 54 Q C 0.136 176.209 176.000 0.122 0.000 0.965 54 Q CA 0.492 56.385 55.803 0.151 0.000 0.910 54 Q CB 0.074 28.893 28.738 0.135 0.000 0.980 54 Q HN 0.006 nan 8.270 nan 0.000 0.491 55 E N 1.881 122.142 120.200 0.102 0.000 2.360 55 E HA 0.189 4.539 4.350 -0.001 0.000 0.269 55 E C 0.223 176.892 176.600 0.115 0.000 1.022 55 E CA 0.408 56.763 56.400 -0.075 0.000 0.887 55 E CB 0.872 30.223 29.700 -0.582 0.000 0.990 55 E HN 0.369 nan 8.360 nan 0.000 0.426 56 G N 2.815 111.667 108.800 0.086 0.000 2.651 56 G HA2 0.173 4.133 3.960 -0.001 0.000 0.260 56 G HA3 0.173 4.133 3.960 -0.001 0.000 0.260 56 G C -1.607 173.466 174.900 0.289 0.000 1.216 56 G CA -0.954 44.256 45.100 0.184 0.000 0.913 56 G HN 0.302 nan 8.290 nan 0.000 0.535 57 P HA -0.027 nan 4.420 nan 0.000 0.220 57 P C 1.333 178.806 177.300 0.287 0.000 1.148 57 P CA 1.017 64.335 63.100 0.364 0.000 0.803 57 P CB 0.321 32.160 31.700 0.232 0.000 0.782 58 E N -1.597 118.723 120.200 0.200 0.000 2.274 58 E HA -0.191 4.158 4.350 -0.001 0.000 0.194 58 E C 1.787 178.463 176.600 0.126 0.000 0.996 58 E CA 0.353 56.843 56.400 0.150 0.000 0.840 58 E CB -0.462 29.312 29.700 0.124 0.000 0.772 58 E HN 0.202 nan 8.360 nan 0.000 0.491 59 Y N -0.750 119.531 120.300 -0.032 0.000 2.200 59 Y HA -0.190 4.360 4.550 -0.001 0.000 0.290 59 Y C 1.306 177.084 175.900 -0.203 0.000 1.137 59 Y CA 1.813 59.798 58.100 -0.191 0.000 1.163 59 Y CB -0.378 37.855 38.460 -0.377 0.000 0.988 59 Y HN 0.103 nan 8.280 nan 0.000 0.518 60 W N 1.421 122.748 121.300 0.045 0.000 2.436 60 W HA -0.087 4.573 4.660 -0.000 0.000 0.284 60 W C 2.432 178.932 176.519 -0.033 0.000 1.225 60 W CA 1.194 58.522 57.345 -0.028 0.000 1.271 60 W CB -0.262 29.277 29.460 0.132 0.000 1.114 60 W HN 0.311 nan 8.180 nan 0.000 0.559 61 E N 0.717 121.040 120.200 0.205 0.000 2.208 61 E HA -0.113 4.237 4.350 -0.001 0.000 0.193 61 E C 1.953 178.584 176.600 0.052 0.000 0.988 61 E CA 0.676 57.159 56.400 0.138 0.000 0.828 61 E CB -0.511 29.264 29.700 0.126 0.000 0.763 61 E HN 0.312 nan 8.360 nan 0.000 0.478 62 R N 0.771 121.252 120.500 -0.032 0.000 2.073 62 R HA -0.082 4.257 4.340 -0.001 0.000 0.234 62 R C 2.345 178.563 176.300 -0.137 0.000 1.134 62 R CA 1.574 57.620 56.100 -0.091 0.000 0.952 62 R CB -0.145 30.068 30.300 -0.146 0.000 0.850 62 R HN 0.264 nan 8.270 nan 0.000 0.433 63 E N 0.026 120.080 120.200 -0.242 0.000 2.051 63 E HA -0.124 4.226 4.350 -0.001 0.000 0.192 63 E C 2.047 178.714 176.600 0.110 0.000 0.991 63 E CA 1.563 57.805 56.400 -0.263 0.000 0.799 63 E CB -0.238 29.145 29.700 -0.529 0.000 0.748 63 E HN 0.322 nan 8.360 nan 0.000 0.449 64 T N 1.392 116.095 114.554 0.249 0.000 2.746 64 T HA -0.195 4.155 4.350 -0.001 0.000 0.267 64 T C 1.957 176.727 174.700 0.116 0.000 1.039 64 T CA 1.612 63.894 62.100 0.304 0.000 1.142 64 T CB -0.174 68.875 68.868 0.302 0.000 0.866 64 T HN 0.052 nan 8.240 nan 0.000 0.444 65 Q N 1.038 120.879 119.800 0.068 0.000 2.119 65 Q HA 0.004 4.343 4.340 -0.001 0.000 0.201 65 Q C 2.160 178.148 176.000 -0.020 0.000 0.972 65 Q CA 1.450 57.267 55.803 0.023 0.000 0.847 65 Q CB -0.096 28.654 28.738 0.020 0.000 0.903 65 Q HN 0.417 nan 8.270 nan 0.000 0.433 66 K N -0.645 119.735 120.400 -0.033 0.000 2.097 66 K HA -0.099 4.221 4.320 -0.001 0.000 0.206 66 K C 2.004 178.556 176.600 -0.081 0.000 1.049 66 K CA 1.041 57.290 56.287 -0.064 0.000 0.933 66 K CB -0.220 32.220 32.500 -0.099 0.000 0.717 66 K HN 0.264 nan 8.250 nan 0.000 0.442 67 A N 1.949 124.720 122.820 -0.082 0.000 1.902 67 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 67 A C 1.885 179.222 177.584 -0.410 0.000 1.181 67 A CA 1.472 53.297 52.037 -0.354 0.000 0.623 67 A CB -0.214 18.168 19.000 -1.030 0.000 0.818 67 A HN 0.089 nan 8.150 nan 0.000 0.443 68 K N -0.589 119.674 120.400 -0.228 0.000 2.097 68 K HA -0.101 4.218 4.320 -0.001 0.000 0.206 68 K C 2.081 178.623 176.600 -0.097 0.000 1.049 68 K CA 1.281 57.503 56.287 -0.109 0.000 0.933 68 K CB -0.927 31.567 32.500 -0.010 0.000 0.717 68 K HN 0.481 nan 8.250 nan 0.000 0.442 69 G N 1.417 110.167 108.800 -0.083 0.000 2.443 69 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.219 69 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.219 69 G C 1.493 176.372 174.900 -0.035 0.000 1.131 69 G CA 0.231 45.302 45.100 -0.048 0.000 0.775 69 G HN 0.233 nan 8.290 nan 0.000 0.547 70 Q N 0.456 120.190 119.800 -0.109 0.000 2.083 70 Q HA -0.050 4.289 4.340 -0.001 0.000 0.198 70 Q C 2.432 178.408 176.000 -0.040 0.000 0.969 70 Q CA 1.052 56.823 55.803 -0.054 0.000 0.838 70 Q CB -0.307 28.354 28.738 -0.129 0.000 0.900 70 Q HN 0.632 nan 8.270 nan 0.000 0.436 71 E N 0.577 120.556 120.200 -0.368 0.000 2.070 71 E HA -0.222 4.128 4.350 -0.001 0.000 0.197 71 E C 2.123 178.729 176.600 0.010 0.000 1.004 71 E CA 0.953 57.200 56.400 -0.255 0.000 0.805 71 E CB 0.035 29.629 29.700 -0.177 0.000 0.744 71 E HN 0.326 nan 8.360 nan 0.000 0.451 72 Q N -0.211 119.601 119.800 0.020 0.000 2.061 72 Q HA -0.212 4.128 4.340 -0.001 0.000 0.204 72 Q C 1.934 177.983 176.000 0.082 0.000 0.984 72 Q CA 1.490 57.320 55.803 0.044 0.000 0.846 72 Q CB -0.567 28.190 28.738 0.033 0.000 0.902 72 Q HN 0.468 nan 8.270 nan 0.000 0.421 73 W N 0.430 121.690 121.300 -0.067 0.000 2.354 73 W HA -0.219 4.441 4.660 -0.001 0.000 0.315 73 W C 1.911 178.355 176.519 -0.125 0.000 1.206 73 W CA 1.457 58.734 57.345 -0.114 0.000 1.290 73 W CB -0.526 28.840 29.460 -0.157 0.000 1.152 73 W HN 0.048 nan 8.180 nan 0.000 0.489 74 F N 0.303 120.407 119.950 0.256 0.000 2.134 74 F HA -0.147 4.380 4.527 -0.001 0.000 0.299 74 F C 2.745 178.503 175.800 -0.070 0.000 1.097 74 F CA 2.241 60.322 58.000 0.136 0.000 1.264 74 F CB -0.874 38.273 39.000 0.245 0.000 1.001 74 F HN -0.183 nan 8.300 nan 0.000 0.479 75 R N 0.268 120.842 120.500 0.123 0.000 2.081 75 R HA -0.127 4.213 4.340 -0.001 0.000 0.235 75 R C 2.019 178.270 176.300 -0.082 0.000 1.131 75 R CA 1.593 57.712 56.100 0.033 0.000 0.960 75 R CB -0.515 29.805 30.300 0.033 0.000 0.856 75 R HN 0.151 nan 8.270 nan 0.000 0.436 76 V N 0.427 120.248 119.914 -0.156 0.000 2.427 76 V HA -0.191 3.929 4.120 -0.001 0.000 0.248 76 V C 2.202 178.082 176.094 -0.357 0.000 1.051 76 V CA 1.988 64.151 62.300 -0.229 0.000 1.048 76 V CB -0.212 31.468 31.823 -0.237 0.000 0.666 76 V HN 0.366 nan 8.190 nan 0.000 0.456 77 S N 0.139 115.526 115.700 -0.522 0.000 2.368 77 S HA -0.099 4.371 4.470 -0.001 0.000 0.225 77 S C 1.929 176.229 174.600 -0.500 0.000 1.030 77 S CA 1.404 59.203 58.200 -0.667 0.000 0.999 77 S CB -0.348 62.259 63.200 -0.988 0.000 0.844 77 S HN 0.460 nan 8.310 nan 0.000 0.459 78 L N 1.106 122.157 121.223 -0.286 0.000 2.079 78 L HA -0.123 4.217 4.340 -0.001 0.000 0.210 78 L C 2.811 179.568 176.870 -0.188 0.000 1.081 78 L CA 1.249 55.989 54.840 -0.166 0.000 0.752 78 L CB -0.413 41.659 42.059 0.021 0.000 0.896 78 L HN 0.260 nan 8.230 nan 0.000 0.433 79 R N 0.194 120.588 120.500 -0.177 0.000 2.073 79 R HA -0.165 4.175 4.340 -0.001 0.000 0.234 79 R C 2.126 178.288 176.300 -0.230 0.000 1.134 79 R CA 1.558 57.568 56.100 -0.150 0.000 0.952 79 R CB -0.201 30.028 30.300 -0.118 0.000 0.850 79 R HN 0.420 nan 8.270 nan 0.000 0.433 80 N N 0.986 119.473 118.700 -0.355 0.000 2.036 80 N HA -0.195 4.545 4.740 -0.001 0.000 0.195 80 N C 2.009 177.055 175.510 -0.773 0.000 1.037 80 N CA 1.430 54.163 53.050 -0.528 0.000 0.855 80 N CB -0.361 37.713 38.487 -0.687 0.000 1.033 80 N HN 0.235 nan 8.380 nan 0.000 0.423 81 L N 0.500 121.233 121.223 -0.817 0.000 2.042 81 L HA -0.182 4.157 4.340 -0.001 0.000 0.210 81 L C 2.182 178.849 176.870 -0.338 0.000 1.076 81 L CA 0.688 55.054 54.840 -0.791 0.000 0.749 81 L CB -0.379 41.013 42.059 -1.111 0.000 0.893 81 L HN 0.105 nan 8.230 nan 0.000 0.432 82 L N -0.178 120.899 121.223 -0.243 0.000 2.079 82 L HA -0.144 4.195 4.340 -0.001 0.000 0.210 82 L C 2.551 179.423 176.870 0.004 0.000 1.081 82 L CA 2.054 56.846 54.840 -0.079 0.000 0.752 82 L CB -1.369 40.665 42.059 -0.042 0.000 0.896 82 L HN 0.218 nan 8.230 nan 0.000 0.433 83 G N -2.273 106.518 108.800 -0.015 0.000 2.403 83 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.216 83 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.216 83 G C 1.413 176.402 174.900 0.148 0.000 1.154 83 G CA 0.329 45.466 45.100 0.062 0.000 0.784 83 G HN 0.258 nan 8.290 nan 0.000 0.538 84 Y N -0.038 120.189 120.300 -0.123 0.000 2.145 84 Y HA -0.035 4.515 4.550 -0.000 0.000 0.286 84 Y C 2.222 177.968 175.900 -0.256 0.000 1.145 84 Y CA 0.290 58.260 58.100 -0.217 0.000 1.148 84 Y CB -0.814 37.470 38.460 -0.292 0.000 0.981 84 Y HN 0.306 nan 8.280 nan 0.000 0.507 85 Y N -0.009 120.352 120.300 0.100 0.000 2.466 85 Y HA 0.100 4.649 4.550 -0.001 0.000 0.272 85 Y C 0.416 176.340 175.900 0.040 0.000 1.169 85 Y CA -0.159 57.981 58.100 0.066 0.000 1.285 85 Y CB -0.330 38.179 38.460 0.082 0.000 1.078 85 Y HN 0.095 nan 8.280 nan 0.000 0.523 86 N N 1.608 120.391 118.700 0.137 0.000 2.738 86 N HA -0.223 4.517 4.740 -0.001 0.000 0.249 86 N C -0.723 174.844 175.510 0.095 0.000 1.047 86 N CA 0.720 53.822 53.050 0.087 0.000 0.707 86 N CB -1.259 37.263 38.487 0.057 0.000 0.937 86 N HN 0.545 nan 8.380 nan 0.000 0.545 87 Q N -0.023 119.837 119.800 0.100 0.000 2.221 87 Q HA 0.417 4.757 4.340 -0.001 0.000 0.242 87 Q C 0.543 176.598 176.000 0.093 0.000 0.940 87 Q CA -0.587 55.273 55.803 0.096 0.000 0.896 87 Q CB 0.979 29.758 28.738 0.069 0.000 1.226 87 Q HN 0.416 nan 8.270 nan 0.000 0.463 88 S N 0.231 115.992 115.700 0.102 0.000 2.564 88 S HA 0.510 4.979 4.470 -0.001 0.000 0.278 88 S C -0.007 174.656 174.600 0.105 0.000 1.333 88 S CA -0.819 57.431 58.200 0.084 0.000 1.048 88 S CB 1.057 64.297 63.200 0.067 0.000 0.900 88 S HN 0.651 nan 8.310 nan 0.000 0.505 89 A N 2.068 124.932 122.820 0.074 0.000 2.346 89 A HA 0.629 4.949 4.320 -0.001 0.000 0.252 89 A C 1.445 179.062 177.584 0.055 0.000 1.089 89 A CA -0.126 51.953 52.037 0.071 0.000 0.797 89 A CB -1.053 17.973 19.000 0.044 0.000 1.047 89 A HN 2.468 nan 8.150 nan 0.000 0.494 90 G N -0.501 108.326 108.800 0.045 0.000 2.143 90 G HA2 0.053 4.013 3.960 -0.001 0.000 0.249 90 G HA3 0.053 4.013 3.960 -0.001 0.000 0.249 90 G C 0.796 175.689 174.900 -0.011 0.000 0.981 90 G CA 0.705 45.815 45.100 0.017 0.000 0.665 90 G HN 1.804 nan 8.290 nan 0.000 0.528 91 G N -0.889 107.901 108.800 -0.017 0.000 2.525 91 G HA2 0.622 4.582 3.960 -0.001 0.000 0.287 91 G HA3 0.622 4.582 3.960 -0.001 0.000 0.287 91 G C 0.002 174.731 174.900 -0.286 0.000 1.350 91 G CA 0.552 45.553 45.100 -0.165 0.000 1.039 91 G HN 1.217 nan 8.290 nan 0.000 0.513 92 S N -0.617 114.785 115.700 -0.497 0.000 2.756 92 S HA 0.538 5.007 4.470 -0.001 0.000 0.303 92 S C -0.917 173.381 174.600 -0.504 0.000 1.135 92 S CA -0.803 57.181 58.200 -0.359 0.000 1.066 92 S CB 0.030 63.122 63.200 -0.180 0.000 1.008 92 S HN 0.572 nan 8.310 nan 0.000 0.482 93 H N 1.775 120.843 119.070 -0.003 0.000 2.812 93 H HA 0.597 5.152 4.556 -0.000 0.000 0.355 93 H C -0.518 174.803 175.328 -0.013 0.000 1.207 93 H CA -0.663 55.357 56.048 -0.047 0.000 1.217 93 H CB 1.751 31.513 29.762 -0.000 0.000 1.874 93 H HN 0.461 nan 8.280 nan 0.000 0.581 94 T N 1.929 116.525 114.554 0.070 0.000 2.881 94 T HA 0.340 4.690 4.350 -0.001 0.000 0.290 94 T C -0.801 174.007 174.700 0.181 0.000 1.000 94 T CA -0.614 61.541 62.100 0.091 0.000 0.978 94 T CB 1.516 70.402 68.868 0.029 0.000 0.997 94 T HN 0.189 nan 8.240 nan 0.000 0.443 95 L N 3.479 124.882 121.223 0.299 0.000 2.349 95 L HA 0.569 4.908 4.340 -0.001 0.000 0.278 95 L C -0.762 176.394 176.870 0.477 0.000 0.996 95 L CA -0.150 54.951 54.840 0.435 0.000 0.825 95 L CB 1.582 43.944 42.059 0.505 0.000 1.243 95 L HN 0.640 nan 8.230 nan 0.000 0.412 96 Q N 3.345 123.408 119.800 0.439 0.000 2.348 96 Q HA 0.634 4.974 4.340 -0.001 0.000 0.271 96 Q C -1.438 174.823 176.000 0.435 0.000 1.067 96 Q CA -0.689 55.335 55.803 0.369 0.000 0.839 96 Q CB 2.718 31.576 28.738 0.200 0.000 1.354 96 Q HN 0.641 nan 8.270 nan 0.000 0.447 97 Q N 1.773 121.751 119.800 0.296 0.000 2.345 97 Q HA 0.562 4.901 4.340 -0.001 0.000 0.275 97 Q C -1.796 174.103 176.000 -0.168 0.000 1.063 97 Q CA -0.493 55.332 55.803 0.037 0.000 0.819 97 Q CB 1.928 30.786 28.738 0.200 0.000 1.356 97 Q HN 0.652 nan 8.270 nan 0.000 0.418 98 M N 2.405 121.802 119.600 -0.339 0.000 2.253 98 M HA 0.470 4.949 4.480 -0.001 0.000 0.314 98 M C -1.220 174.972 176.300 -0.180 0.000 1.019 98 M CA -0.523 54.536 55.300 -0.402 0.000 0.932 98 M CB 2.361 34.635 32.600 -0.544 0.000 1.606 98 M HN 0.746 nan 8.290 nan 0.000 0.430 99 S N 1.569 117.285 115.700 0.028 0.000 2.536 99 S HA 1.031 5.500 4.470 -0.001 0.000 0.271 99 S C -0.601 174.210 174.600 0.352 0.000 1.134 99 S CA -0.461 57.835 58.200 0.160 0.000 0.897 99 S CB 2.344 65.606 63.200 0.105 0.000 1.094 99 S HN 1.109 nan 8.310 nan 0.000 0.473 100 G N -0.150 108.885 108.800 0.391 0.000 2.323 100 G HA2 0.537 4.497 3.960 -0.001 0.000 0.291 100 G HA3 0.537 4.497 3.960 -0.001 0.000 0.291 100 G C -0.977 174.144 174.900 0.368 0.000 1.278 100 G CA -0.012 45.324 45.100 0.394 0.000 0.860 100 G HN 2.129 nan 8.290 nan 0.000 0.504 101 c N -1.198 117.569 118.600 0.278 0.000 3.239 101 c HA 0.846 5.416 4.570 -0.001 0.000 0.317 101 c C -1.488 172.722 174.090 0.200 0.000 1.310 101 c CA -1.192 55.309 56.329 0.287 0.000 1.371 101 c CB 1.700 44.319 42.510 0.182 0.000 1.714 101 c HN 0.736 nan 8.230 nan 0.000 0.473 102 D N 1.409 121.948 120.400 0.232 0.000 2.168 102 D HA 0.664 5.304 4.640 -0.001 0.000 0.246 102 D C -0.716 175.643 176.300 0.099 0.000 1.050 102 D CA 0.078 54.168 54.000 0.150 0.000 0.857 102 D CB 1.793 42.712 40.800 0.199 0.000 1.169 102 D HN 0.615 nan 8.370 nan 0.000 0.453 103 L N 1.786 123.043 121.223 0.058 0.000 2.333 103 L HA 0.499 4.839 4.340 -0.001 0.000 0.280 103 L C 1.244 178.128 176.870 0.023 0.000 1.004 103 L CA -0.790 54.070 54.840 0.033 0.000 0.820 103 L CB 1.937 43.975 42.059 -0.035 0.000 1.247 103 L HN 0.330 nan 8.230 nan 0.000 0.416 104 G N 0.356 109.177 108.800 0.035 0.000 2.486 104 G HA2 0.059 4.019 3.960 -0.001 0.000 0.272 104 G HA3 0.059 4.019 3.960 -0.001 0.000 0.272 104 G C 1.007 175.932 174.900 0.041 0.000 1.426 104 G CA 0.302 45.418 45.100 0.027 0.000 1.058 104 G HN 0.600 nan 8.290 nan 0.000 0.531 105 S N -0.491 115.235 115.700 0.043 0.000 2.353 105 S HA -0.139 4.330 4.470 -0.001 0.000 0.222 105 S C 1.071 175.771 174.600 0.167 0.000 1.035 105 S CA 1.916 60.162 58.200 0.076 0.000 1.025 105 S CB -0.841 62.389 63.200 0.051 0.000 0.902 105 S HN 0.757 nan 8.310 nan 0.000 0.440 106 D N -0.750 119.740 120.400 0.150 0.000 2.345 106 D HA 0.104 4.744 4.640 -0.001 0.000 0.247 106 D C -0.900 175.557 176.300 0.262 0.000 1.108 106 D CA -0.516 53.610 54.000 0.211 0.000 0.894 106 D CB 0.114 40.990 40.800 0.126 0.000 1.203 106 D HN 0.305 nan 8.370 nan 0.000 0.430 107 W N 2.640 123.919 121.300 -0.035 0.000 1.839 107 W HA 0.326 4.986 4.660 -0.001 0.000 0.489 107 W C 0.609 177.144 176.519 0.026 0.000 0.789 107 W CA -0.371 56.921 57.345 -0.089 0.000 1.900 107 W CB -0.880 28.407 29.460 -0.288 0.000 1.773 107 W HN 0.371 nan 8.180 nan 0.000 0.251 108 R N 1.301 121.915 120.500 0.191 0.000 2.687 108 R HA 0.296 4.636 4.340 -0.001 0.000 0.265 108 R C -1.245 175.118 176.300 0.105 0.000 1.048 108 R CA -1.152 55.047 56.100 0.165 0.000 0.884 108 R CB 1.225 31.605 30.300 0.132 0.000 1.258 108 R HN 0.233 nan 8.270 nan 0.000 0.469 109 L N 3.835 125.111 121.223 0.088 0.000 2.525 109 L HA 0.053 4.393 4.340 -0.001 0.000 0.278 109 L C 0.018 176.923 176.870 0.058 0.000 1.218 109 L CA 0.396 55.277 54.840 0.069 0.000 0.878 109 L CB 0.510 42.600 42.059 0.051 0.000 1.127 109 L HN 0.783 nan 8.230 nan 0.000 0.492 110 L N 4.621 125.882 121.223 0.064 0.000 2.435 110 L HA 0.307 4.647 4.340 -0.001 0.000 0.195 110 L C 0.349 177.243 176.870 0.038 0.000 1.072 110 L CA -0.061 54.810 54.840 0.052 0.000 0.833 110 L CB 0.159 42.254 42.059 0.060 0.000 1.081 110 L HN 0.852 nan 8.230 nan 0.000 0.485 111 R N -1.418 119.119 120.500 0.061 0.000 2.664 111 R HA 0.525 4.865 4.340 -0.001 0.000 0.266 111 R C -0.849 175.468 176.300 0.028 0.000 1.046 111 R CA -0.511 55.585 56.100 -0.007 0.000 0.885 111 R CB 0.572 30.814 30.300 -0.097 0.000 1.254 111 R HN -0.032 nan 8.270 nan 0.000 0.465 112 G N 0.688 109.448 108.800 -0.066 0.000 2.462 112 G HA2 0.594 4.554 3.960 -0.001 0.000 0.319 112 G HA3 0.594 4.554 3.960 -0.001 0.000 0.319 112 G C -1.517 173.282 174.900 -0.168 0.000 1.171 112 G CA -0.717 44.401 45.100 0.031 0.000 0.920 112 G HN 0.431 nan 8.290 nan 0.000 0.499 113 Y N -0.535 119.803 120.300 0.063 0.000 2.386 113 Y HA 0.554 5.104 4.550 -0.001 0.000 0.334 113 Y C -0.535 175.371 175.900 0.009 0.000 1.002 113 Y CA -0.890 57.232 58.100 0.037 0.000 1.068 113 Y CB 2.632 41.129 38.460 0.062 0.000 1.203 113 Y HN 0.494 nan 8.280 nan 0.000 0.443 114 L N 5.494 126.748 121.223 0.052 0.000 2.639 114 L HA 0.523 4.863 4.340 -0.001 0.000 0.264 114 L C -1.610 175.234 176.870 -0.043 0.000 0.948 114 L CA -0.431 54.365 54.840 -0.073 0.000 0.912 114 L CB 1.719 43.683 42.059 -0.159 0.000 1.294 114 L HN 0.761 nan 8.230 nan 0.000 0.412 115 Q N 3.235 122.915 119.800 -0.201 0.000 2.472 115 Q HA 0.670 5.010 4.340 -0.001 0.000 0.281 115 Q C -1.860 173.969 176.000 -0.286 0.000 0.997 115 Q CA -0.788 54.992 55.803 -0.040 0.000 0.828 115 Q CB 2.099 30.878 28.738 0.070 0.000 1.443 115 Q HN 0.427 nan 8.270 nan 0.000 0.390 116 F N 0.259 120.365 119.950 0.260 0.000 2.563 116 F HA 0.883 5.410 4.527 -0.001 0.000 0.316 116 F C -0.332 175.632 175.800 0.274 0.000 1.076 116 F CA -0.748 57.418 58.000 0.277 0.000 0.921 116 F CB 2.555 41.759 39.000 0.340 0.000 1.209 116 F HN 0.809 nan 8.300 nan 0.000 0.462 117 A N 1.722 124.799 122.820 0.428 0.000 2.386 117 A HA 0.737 5.057 4.320 -0.001 0.000 0.311 117 A C -2.369 175.426 177.584 0.351 0.000 1.068 117 A CA -0.637 51.603 52.037 0.338 0.000 0.743 117 A CB 1.234 20.363 19.000 0.214 0.000 1.258 117 A HN 0.692 nan 8.150 nan 0.000 0.429 118 Y N 1.225 121.608 120.300 0.138 0.000 2.361 118 Y HA 0.444 4.993 4.550 -0.001 0.000 0.337 118 Y C 0.325 176.232 175.900 0.011 0.000 0.965 118 Y CA -0.729 57.387 58.100 0.025 0.000 1.091 118 Y CB 1.238 39.635 38.460 -0.105 0.000 1.182 118 Y HN 0.917 nan 8.280 nan 0.000 0.450 119 E N 3.807 123.697 120.200 -0.516 0.000 2.476 119 E HA -0.242 4.108 4.350 -0.001 0.000 0.251 119 E C 1.028 177.545 176.600 -0.138 0.000 1.130 119 E CA 1.202 57.362 56.400 -0.400 0.000 0.736 119 E CB -1.622 27.758 29.700 -0.532 0.000 1.298 119 E HN 1.322 nan 8.360 nan 0.000 0.400 120 G N -0.097 108.678 108.800 -0.041 0.000 2.168 120 G HA2 -0.384 3.576 3.960 -0.001 0.000 0.263 120 G HA3 -0.384 3.576 3.960 -0.001 0.000 0.263 120 G C 0.316 175.241 174.900 0.042 0.000 0.977 120 G CA 0.963 46.072 45.100 0.016 0.000 0.659 120 G HN 0.334 nan 8.290 nan 0.000 0.533 121 R N -0.026 120.509 120.500 0.058 0.000 2.778 121 R HA 0.463 4.803 4.340 -0.001 0.000 0.277 121 R C -0.868 175.534 176.300 0.171 0.000 0.977 121 R CA -1.008 55.149 56.100 0.095 0.000 0.950 121 R CB 0.815 31.161 30.300 0.077 0.000 1.165 121 R HN 0.128 nan 8.270 nan 0.000 0.474 122 D N 1.011 121.510 120.400 0.165 0.000 2.443 122 D HA -0.032 4.608 4.640 -0.001 0.000 0.239 122 D C -0.168 176.304 176.300 0.287 0.000 1.136 122 D CA 0.660 54.783 54.000 0.206 0.000 0.879 122 D CB 0.532 41.421 40.800 0.148 0.000 1.195 122 D HN 0.426 nan 8.370 nan 0.000 0.443 123 Y N 1.968 122.386 120.300 0.196 0.000 2.972 123 Y HA 0.428 4.978 4.550 -0.000 0.000 0.229 123 Y C -0.220 175.773 175.900 0.155 0.000 0.980 123 Y CA -0.148 58.064 58.100 0.186 0.000 1.475 123 Y CB 0.616 39.197 38.460 0.201 0.000 1.459 123 Y HN 0.410 nan 8.280 nan 0.000 0.460 124 I N 1.047 121.822 120.570 0.342 0.000 2.722 124 I HA 0.696 4.866 4.170 -0.001 0.000 0.295 124 I C -1.761 174.659 176.117 0.505 0.000 1.161 124 I CA -0.981 60.480 61.300 0.267 0.000 1.032 124 I CB 2.015 40.070 38.000 0.091 0.000 1.244 124 I HN 0.230 nan 8.210 nan 0.000 0.421 125 A N 6.458 129.565 122.820 0.479 0.000 2.449 125 A HA 0.686 5.005 4.320 -0.001 0.000 0.302 125 A C -1.780 176.056 177.584 0.420 0.000 1.048 125 A CA -0.532 51.763 52.037 0.430 0.000 0.708 125 A CB 1.710 20.844 19.000 0.224 0.000 1.274 125 A HN 0.634 nan 8.150 nan 0.000 0.410 126 L N 1.959 123.273 121.223 0.152 0.000 2.349 126 L HA 0.355 4.695 4.340 -0.001 0.000 0.275 126 L C 0.028 176.769 176.870 -0.216 0.000 1.115 126 L CA -0.119 54.493 54.840 -0.380 0.000 0.820 126 L CB 0.400 42.075 42.059 -0.640 0.000 1.135 126 L HN 0.733 nan 8.230 nan 0.000 0.445 127 N N 2.739 121.295 118.700 -0.240 0.000 2.381 127 N HA 0.016 4.756 4.740 -0.001 0.000 0.254 127 N C 0.694 176.100 175.510 -0.172 0.000 1.264 127 N CA -0.201 52.761 53.050 -0.148 0.000 0.942 127 N CB 0.385 38.809 38.487 -0.105 0.000 1.190 127 N HN 0.693 nan 8.380 nan 0.000 0.495 128 E N 0.150 120.265 120.200 -0.143 0.000 2.153 128 E HA -0.218 4.132 4.350 -0.001 0.000 0.194 128 E C 0.411 176.938 176.600 -0.121 0.000 0.988 128 E CA 1.127 57.434 56.400 -0.155 0.000 0.811 128 E CB 0.074 29.697 29.700 -0.128 0.000 0.746 128 E HN 0.576 nan 8.360 nan 0.000 0.466 129 D N 0.366 120.706 120.400 -0.101 0.000 2.310 129 D HA -0.200 4.440 4.640 -0.001 0.000 0.212 129 D C 1.065 177.313 176.300 -0.087 0.000 0.965 129 D CA 0.561 54.514 54.000 -0.077 0.000 0.879 129 D CB -0.364 40.401 40.800 -0.059 0.000 0.921 129 D HN 0.397 nan 8.370 nan 0.000 0.510 130 L N -1.716 119.427 121.223 -0.133 0.000 3.898 130 L HA -0.275 4.065 4.340 -0.001 0.000 0.407 130 L C 1.116 177.902 176.870 -0.140 0.000 1.207 130 L CA 0.668 55.422 54.840 -0.144 0.000 0.931 130 L CB -1.841 40.178 42.059 -0.066 0.000 2.014 130 L HN 0.122 nan 8.230 nan 0.000 0.858 131 K N -0.909 119.391 120.400 -0.166 0.000 2.494 131 K HA 0.170 4.490 4.320 -0.001 0.000 0.201 131 K C 0.930 177.443 176.600 -0.145 0.000 1.338 131 K CA 0.876 57.102 56.287 -0.102 0.000 0.935 131 K CB 0.637 33.117 32.500 -0.033 0.000 1.514 131 K HN 0.412 nan 8.250 nan 0.000 0.490 132 T N -1.104 113.362 114.554 -0.146 0.000 2.918 132 T HA 0.422 4.772 4.350 -0.001 0.000 0.283 132 T C -0.638 173.950 174.700 -0.186 0.000 1.001 132 T CA -0.680 61.385 62.100 -0.058 0.000 1.041 132 T CB 0.865 69.743 68.868 0.017 0.000 1.028 132 T HN 0.082 nan 8.240 nan 0.000 0.511 133 W N 0.069 121.433 121.300 0.106 0.000 2.666 133 W HA 0.530 5.190 4.660 -0.000 0.000 0.334 133 W C -0.312 176.246 176.519 0.064 0.000 1.051 133 W CA -0.766 56.650 57.345 0.118 0.000 1.224 133 W CB 1.918 31.479 29.460 0.168 0.000 1.405 133 W HN 0.571 nan 8.180 nan 0.000 0.513 134 T N 2.711 117.443 114.554 0.296 0.000 2.772 134 T HA 0.620 4.970 4.350 -0.001 0.000 0.288 134 T C -0.120 174.664 174.700 0.139 0.000 0.994 134 T CA -0.425 61.775 62.100 0.166 0.000 0.951 134 T CB 0.633 69.566 68.868 0.109 0.000 0.933 134 T HN 0.479 nan 8.240 nan 0.000 0.447 135 A N 2.257 125.107 122.820 0.050 0.000 2.310 135 A HA 0.778 5.098 4.320 -0.001 0.000 0.299 135 A C 1.337 178.886 177.584 -0.059 0.000 1.147 135 A CA -0.444 51.552 52.037 -0.068 0.000 0.818 135 A CB 0.519 19.428 19.000 -0.151 0.000 1.096 135 A HN 0.930 nan 8.150 nan 0.000 0.495 136 A N 1.606 124.370 122.820 -0.092 0.000 1.898 136 A HA 0.296 4.615 4.320 -0.001 0.000 0.214 136 A C 0.791 178.361 177.584 -0.023 0.000 1.183 136 A CA 1.825 53.850 52.037 -0.019 0.000 0.622 136 A CB -0.293 18.730 19.000 0.037 0.000 0.824 136 A HN 0.951 nan 8.150 nan 0.000 0.444 137 D N -4.306 116.050 120.400 -0.073 0.000 2.895 137 D HA 0.288 4.927 4.640 -0.001 0.000 0.320 137 D C 0.478 176.709 176.300 -0.115 0.000 1.249 137 D CA -0.464 53.511 54.000 -0.040 0.000 0.997 137 D CB -0.055 40.781 40.800 0.060 0.000 1.430 137 D HN -0.122 nan 8.370 nan 0.000 0.558 138 M N 0.559 120.097 119.600 -0.102 0.000 2.159 138 M HA 0.150 4.630 4.480 -0.001 0.000 0.263 138 M C 1.766 177.925 176.300 -0.236 0.000 1.063 138 M CA 2.275 57.483 55.300 -0.154 0.000 1.110 138 M CB -0.985 31.534 32.600 -0.134 0.000 1.374 138 M HN 0.574 nan 8.290 nan 0.000 0.411 139 A N -0.415 122.242 122.820 -0.271 0.000 1.902 139 A HA 0.026 4.346 4.320 -0.001 0.000 0.217 139 A C 2.316 179.763 177.584 -0.228 0.000 1.181 139 A CA 1.961 53.832 52.037 -0.277 0.000 0.623 139 A CB -1.355 17.435 19.000 -0.350 0.000 0.818 139 A HN 0.610 nan 8.150 nan 0.000 0.443 140 A N -0.944 121.564 122.820 -0.520 0.000 2.066 140 A HA -0.109 4.211 4.320 -0.001 0.000 0.218 140 A C 2.026 179.345 177.584 -0.442 0.000 1.157 140 A CA 1.322 52.848 52.037 -0.851 0.000 0.670 140 A CB -0.421 17.927 19.000 -1.087 0.000 0.804 140 A HN 0.675 nan 8.150 nan 0.000 0.453 141 Q N -0.465 119.152 119.800 -0.306 0.000 2.167 141 Q HA -0.042 4.298 4.340 -0.001 0.000 0.202 141 Q C 1.849 177.709 176.000 -0.233 0.000 0.970 141 Q CA 1.232 56.903 55.803 -0.220 0.000 0.855 141 Q CB -0.256 28.384 28.738 -0.163 0.000 0.911 141 Q HN 0.742 nan 8.270 nan 0.000 0.438 142 I N 0.375 120.777 120.570 -0.280 0.000 2.286 142 I HA -0.240 3.930 4.170 -0.001 0.000 0.248 142 I C 2.004 177.952 176.117 -0.283 0.000 1.115 142 I CA 1.140 62.258 61.300 -0.303 0.000 1.392 142 I CB -0.368 37.342 38.000 -0.484 0.000 1.065 142 I HN 0.193 nan 8.210 nan 0.000 0.418 143 T N 0.192 114.559 114.554 -0.312 0.000 2.821 143 T HA -0.186 4.164 4.350 -0.001 0.000 0.267 143 T C 1.998 176.299 174.700 -0.664 0.000 1.046 143 T CA 1.122 62.899 62.100 -0.538 0.000 1.139 143 T CB -0.270 68.192 68.868 -0.677 0.000 0.871 143 T HN 0.304 nan 8.240 nan 0.000 0.454 144 R N 0.970 121.198 120.500 -0.454 0.000 2.073 144 R HA -0.023 4.317 4.340 -0.001 0.000 0.234 144 R C 2.633 178.863 176.300 -0.117 0.000 1.134 144 R CA 1.179 57.105 56.100 -0.290 0.000 0.952 144 R CB -0.050 30.172 30.300 -0.129 0.000 0.850 144 R HN 0.304 nan 8.270 nan 0.000 0.433 145 R N 0.423 120.858 120.500 -0.108 0.000 2.096 145 R HA -0.196 4.143 4.340 -0.001 0.000 0.240 145 R C 2.439 178.735 176.300 -0.006 0.000 1.139 145 R CA 1.960 58.033 56.100 -0.044 0.000 0.952 145 R CB -0.359 29.898 30.300 -0.071 0.000 0.854 145 R HN 0.220 nan 8.270 nan 0.000 0.436 146 K N -0.050 120.327 120.400 -0.038 0.000 2.026 146 K HA -0.186 4.134 4.320 -0.001 0.000 0.208 146 K C 1.750 178.474 176.600 0.208 0.000 1.048 146 K CA 1.482 57.799 56.287 0.049 0.000 0.929 146 K CB -0.053 32.455 32.500 0.014 0.000 0.713 146 K HN 0.164 nan 8.250 nan 0.000 0.439 147 W N 1.685 122.910 121.300 -0.125 0.000 2.476 147 W HA 0.025 4.684 4.660 -0.001 0.000 0.281 147 W C 1.824 178.354 176.519 0.019 0.000 1.230 147 W CA 0.460 57.728 57.345 -0.129 0.000 1.287 147 W CB -0.403 28.795 29.460 -0.436 0.000 1.108 147 W HN 0.253 nan 8.180 nan 0.000 0.567 148 E N -0.328 120.025 120.200 0.255 0.000 2.072 148 E HA -0.200 4.150 4.350 -0.001 0.000 0.191 148 E C 2.158 178.860 176.600 0.171 0.000 0.985 148 E CA 0.988 57.538 56.400 0.250 0.000 0.801 148 E CB -0.150 29.671 29.700 0.202 0.000 0.750 148 E HN 0.207 nan 8.360 nan 0.000 0.452 149 Q N 0.243 120.120 119.800 0.127 0.000 2.050 149 Q HA -0.146 4.194 4.340 -0.001 0.000 0.202 149 Q C 2.475 178.527 176.000 0.087 0.000 0.980 149 Q CA 1.874 57.731 55.803 0.089 0.000 0.840 149 Q CB -0.361 28.415 28.738 0.064 0.000 0.898 149 Q HN 0.275 nan 8.270 nan 0.000 0.424 150 S N -0.871 114.887 115.700 0.098 0.000 2.428 150 S HA 0.057 4.526 4.470 -0.001 0.000 0.230 150 S C 1.296 175.934 174.600 0.064 0.000 1.014 150 S CA 0.785 59.023 58.200 0.063 0.000 0.957 150 S CB -0.194 63.030 63.200 0.040 0.000 0.784 150 S HN 0.518 nan 8.310 nan 0.000 0.499 151 G N 0.968 109.838 108.800 0.118 0.000 2.341 151 G HA2 -0.006 3.954 3.960 -0.001 0.000 0.278 151 G HA3 -0.006 3.954 3.960 -0.001 0.000 0.278 151 G C 0.636 175.608 174.900 0.120 0.000 1.111 151 G CA 0.151 45.335 45.100 0.141 0.000 0.982 151 G HN 1.061 nan 8.290 nan 0.000 0.502 152 A N -0.038 122.865 122.820 0.138 0.000 1.929 152 A HA 0.426 4.746 4.320 -0.001 0.000 0.216 152 A C 2.815 180.581 177.584 0.304 0.000 1.176 152 A CA 2.225 54.276 52.037 0.024 0.000 0.628 152 A CB -0.594 18.239 19.000 -0.279 0.000 0.816 152 A HN 2.013 nan 8.150 nan 0.000 0.444 153 A N 0.059 123.229 122.820 0.583 0.000 1.940 153 A HA -0.203 4.116 4.320 -0.001 0.000 0.219 153 A C 1.839 179.562 177.584 0.231 0.000 1.176 153 A CA 2.060 54.358 52.037 0.436 0.000 0.631 153 A CB -0.508 18.617 19.000 0.209 0.000 0.814 153 A HN 0.529 nan 8.150 nan 0.000 0.446 154 E N -1.191 119.109 120.200 0.168 0.000 2.110 154 E HA -0.190 4.160 4.350 -0.001 0.000 0.193 154 E C 1.990 178.631 176.600 0.069 0.000 0.988 154 E CA 1.251 57.709 56.400 0.096 0.000 0.804 154 E CB -0.348 29.398 29.700 0.077 0.000 0.745 154 E HN 0.790 nan 8.360 nan 0.000 0.458 155 H N -0.927 118.102 119.070 -0.068 0.000 2.357 155 H HA -0.118 4.438 4.556 -0.001 0.000 0.301 155 H C 1.432 176.681 175.328 -0.131 0.000 1.082 155 H CA 1.469 57.410 56.048 -0.178 0.000 1.342 155 H CB 0.038 29.567 29.762 -0.389 0.000 1.389 155 H HN 0.260 nan 8.280 nan 0.000 0.511 156 Y N 1.151 121.568 120.300 0.194 0.000 2.263 156 Y HA -0.098 4.451 4.550 -0.001 0.000 0.292 156 Y C 2.839 178.825 175.900 0.142 0.000 1.130 156 Y CA 1.136 59.341 58.100 0.175 0.000 1.179 156 Y CB -0.263 38.301 38.460 0.174 0.000 0.998 156 Y HN 0.124 nan 8.280 nan 0.000 0.532 157 K N 0.465 120.994 120.400 0.214 0.000 2.063 157 K HA -0.194 4.126 4.320 -0.001 0.000 0.208 157 K C 2.284 178.933 176.600 0.081 0.000 1.048 157 K CA 1.274 57.631 56.287 0.116 0.000 0.928 157 K CB -0.299 32.238 32.500 0.062 0.000 0.713 157 K HN 0.247 nan 8.250 nan 0.000 0.442 158 A N 0.263 123.107 122.820 0.040 0.000 1.933 158 A HA -0.192 4.128 4.320 -0.001 0.000 0.218 158 A C 2.040 179.644 177.584 0.033 0.000 1.175 158 A CA 1.445 53.480 52.037 -0.004 0.000 0.628 158 A CB -0.815 18.138 19.000 -0.079 0.000 0.814 158 A HN 0.618 nan 8.150 nan 0.000 0.444 159 Y N 0.500 120.775 120.300 -0.041 0.000 2.133 159 Y HA -0.124 4.426 4.550 -0.000 0.000 0.287 159 Y C 1.930 177.880 175.900 0.083 0.000 1.134 159 Y CA 1.898 60.011 58.100 0.021 0.000 1.133 159 Y CB -0.362 38.132 38.460 0.056 0.000 0.987 159 Y HN 0.186 nan 8.280 nan 0.000 0.502 160 L N 0.218 121.495 121.223 0.091 0.000 2.083 160 L HA -0.184 4.156 4.340 -0.001 0.000 0.209 160 L C 2.545 179.396 176.870 -0.032 0.000 1.083 160 L CA 1.951 56.797 54.840 0.010 0.000 0.752 160 L CB -0.532 41.624 42.059 0.163 0.000 0.899 160 L HN 0.352 nan 8.230 nan 0.000 0.433 161 E N -0.265 119.930 120.200 -0.008 0.000 2.170 161 E HA -0.094 4.255 4.350 -0.001 0.000 0.191 161 E C 1.961 178.533 176.600 -0.047 0.000 0.981 161 E CA 0.877 57.268 56.400 -0.015 0.000 0.830 161 E CB 0.162 29.861 29.700 -0.002 0.000 0.775 161 E HN 0.431 nan 8.360 nan 0.000 0.470 162 G N 0.131 108.893 108.800 -0.064 0.000 2.760 162 G HA2 -0.092 3.868 3.960 -0.001 0.000 0.214 162 G HA3 -0.092 3.868 3.960 -0.001 0.000 0.214 162 G C 1.211 176.057 174.900 -0.090 0.000 1.212 162 G CA 0.127 45.184 45.100 -0.071 0.000 0.858 162 G HN 0.067 nan 8.290 nan 0.000 0.611 163 E N -0.196 119.951 120.200 -0.088 0.000 2.033 163 E HA -0.015 4.335 4.350 -0.001 0.000 0.189 163 E C 2.323 178.898 176.600 -0.042 0.000 0.979 163 E CA 0.707 57.121 56.400 0.023 0.000 0.802 163 E CB -0.726 29.049 29.700 0.125 0.000 0.763 163 E HN 0.320 nan 8.360 nan 0.000 0.449 164 c N 0.192 118.537 118.600 -0.426 0.000 2.385 164 c HA -0.167 4.402 4.570 -0.001 0.000 0.275 164 c C 2.533 176.615 174.090 -0.013 0.000 1.207 164 c CA 1.057 57.221 56.329 -0.275 0.000 1.760 164 c CB -0.832 41.447 42.510 -0.386 0.000 2.051 164 c HN 0.219 nan 8.230 nan 0.000 0.467 165 V N 0.722 120.603 119.914 -0.055 0.000 2.244 165 V HA -0.130 3.990 4.120 -0.001 0.000 0.244 165 V C 2.678 178.705 176.094 -0.112 0.000 1.042 165 V CA 2.173 64.459 62.300 -0.024 0.000 1.006 165 V CB -0.761 31.035 31.823 -0.045 0.000 0.641 165 V HN 0.505 nan 8.190 nan 0.000 0.446 166 E N -1.100 118.956 120.200 -0.240 0.000 2.150 166 E HA -0.223 4.127 4.350 -0.001 0.000 0.193 166 E C 1.998 178.381 176.600 -0.360 0.000 0.985 166 E CA 1.340 57.468 56.400 -0.455 0.000 0.814 166 E CB -0.219 29.233 29.700 -0.413 0.000 0.752 166 E HN 0.773 nan 8.360 nan 0.000 0.466 167 W N 0.546 121.718 121.300 -0.214 0.000 2.436 167 W HA -0.073 4.586 4.660 -0.000 0.000 0.284 167 W C 2.150 178.367 176.519 -0.503 0.000 1.225 167 W CA 0.005 57.139 57.345 -0.351 0.000 1.271 167 W CB -0.247 29.101 29.460 -0.187 0.000 1.114 167 W HN 0.093 nan 8.180 nan 0.000 0.559 168 L N -0.141 121.133 121.223 0.086 0.000 2.083 168 L HA -0.199 4.141 4.340 -0.001 0.000 0.209 168 L C 2.250 179.135 176.870 0.025 0.000 1.083 168 L CA 2.051 56.974 54.840 0.138 0.000 0.752 168 L CB -1.277 40.866 42.059 0.140 0.000 0.899 168 L HN 0.146 nan 8.230 nan 0.000 0.433 169 H N -0.766 118.225 119.070 -0.131 0.000 2.289 169 H HA -0.266 4.290 4.556 -0.001 0.000 0.294 169 H C 2.362 177.675 175.328 -0.024 0.000 1.095 169 H CA 1.835 57.866 56.048 -0.027 0.000 1.256 169 H CB 0.114 29.928 29.762 0.087 0.000 1.359 169 H HN 0.289 nan 8.280 nan 0.000 0.487 170 R N 0.296 120.788 120.500 -0.014 0.000 2.092 170 R HA -0.142 4.198 4.340 -0.001 0.000 0.231 170 R C 1.993 178.268 176.300 -0.042 0.000 1.119 170 R CA 1.159 57.212 56.100 -0.079 0.000 0.970 170 R CB -0.162 30.021 30.300 -0.194 0.000 0.864 170 R HN 0.248 nan 8.270 nan 0.000 0.440 171 Y N 0.691 121.007 120.300 0.026 0.000 2.224 171 Y HA -0.171 4.379 4.550 -0.000 0.000 0.289 171 Y C 1.981 177.580 175.900 -0.501 0.000 1.146 171 Y CA 0.970 59.011 58.100 -0.099 0.000 1.182 171 Y CB -0.516 37.920 38.460 -0.040 0.000 0.983 171 Y HN 0.057 nan 8.280 nan 0.000 0.524 172 L N -0.374 120.724 121.223 -0.207 0.000 2.056 172 L HA -0.187 4.153 4.340 -0.001 0.000 0.207 172 L C 2.314 179.054 176.870 -0.217 0.000 1.078 172 L CA 1.403 56.052 54.840 -0.317 0.000 0.749 172 L CB -0.435 41.339 42.059 -0.475 0.000 0.901 172 L HN 0.098 nan 8.230 nan 0.000 0.433 173 K N -0.298 120.060 120.400 -0.070 0.000 2.103 173 K HA -0.079 4.240 4.320 -0.001 0.000 0.204 173 K C 1.864 178.410 176.600 -0.089 0.000 1.052 173 K CA 1.000 57.275 56.287 -0.020 0.000 0.945 173 K CB -0.098 32.423 32.500 0.034 0.000 0.722 173 K HN 0.248 nan 8.250 nan 0.000 0.443 174 N N 0.406 119.038 118.700 -0.113 0.000 2.171 174 N HA -0.078 4.662 4.740 -0.001 0.000 0.184 174 N C 1.544 176.942 175.510 -0.187 0.000 1.021 174 N CA 1.187 54.212 53.050 -0.042 0.000 0.854 174 N CB -0.299 38.289 38.487 0.168 0.000 0.994 174 N HN 0.221 nan 8.380 nan 0.000 0.426 175 G N 0.074 108.422 108.800 -0.753 0.000 3.383 175 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.251 175 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.251 175 G C 1.169 175.757 174.900 -0.519 0.000 1.203 175 G CA -0.268 44.134 45.100 -1.163 0.000 0.852 175 G HN 0.213 nan 8.290 nan 0.000 0.531 176 N N 1.585 120.121 118.700 -0.272 0.000 2.184 176 N HA -0.172 4.568 4.740 -0.001 0.000 0.190 176 N C 2.280 177.755 175.510 -0.058 0.000 1.011 176 N CA 1.670 54.647 53.050 -0.123 0.000 0.867 176 N CB -0.053 38.398 38.487 -0.059 0.000 0.993 176 N HN 0.262 nan 8.380 nan 0.000 0.433 177 A N -1.789 121.007 122.820 -0.040 0.000 2.066 177 A HA 0.030 4.349 4.320 -0.001 0.000 0.218 177 A C 1.474 179.078 177.584 0.034 0.000 1.157 177 A CA 1.600 53.645 52.037 0.014 0.000 0.670 177 A CB -0.138 18.885 19.000 0.039 0.000 0.804 177 A HN 0.386 nan 8.150 nan 0.000 0.453 178 T N -1.551 113.018 114.554 0.024 0.000 3.209 178 T HA 0.376 4.726 4.350 -0.001 0.000 0.295 178 T C 1.057 175.817 174.700 0.099 0.000 0.977 178 T CA -0.197 61.947 62.100 0.073 0.000 0.922 178 T CB 0.177 69.132 68.868 0.144 0.000 1.152 178 T HN 0.220 nan 8.240 nan 0.000 0.527 179 L N 0.305 121.564 121.223 0.060 0.000 2.349 179 L HA 0.431 4.771 4.340 -0.001 0.000 0.200 179 L C 0.401 177.378 176.870 0.178 0.000 1.064 179 L CA 0.278 55.175 54.840 0.096 0.000 0.821 179 L CB 0.089 42.104 42.059 -0.074 0.000 1.027 179 L HN 0.151 nan 8.230 nan 0.000 0.476 180 L N 0.783 122.094 121.223 0.147 0.000 3.608 180 L HA -0.235 4.105 4.340 -0.001 0.000 0.422 180 L C 0.042 176.986 176.870 0.123 0.000 1.260 180 L CA 0.243 55.150 54.840 0.110 0.000 0.889 180 L CB -1.364 40.727 42.059 0.054 0.000 1.821 180 L HN 0.449 nan 8.230 nan 0.000 0.884 181 R N 0.278 120.888 120.500 0.183 0.000 2.937 181 R HA 0.396 4.735 4.340 -0.001 0.000 0.273 181 R C -0.641 175.828 176.300 0.280 0.000 1.176 181 R CA 0.164 56.379 56.100 0.191 0.000 1.132 181 R CB 1.095 31.488 30.300 0.155 0.000 1.270 181 R HN 0.111 nan 8.270 nan 0.000 0.425 182 T N 0.511 115.199 114.554 0.222 0.000 2.977 182 T HA 0.357 4.707 4.350 -0.001 0.000 0.346 182 T C -0.726 174.109 174.700 0.225 0.000 1.140 182 T CA -0.887 61.367 62.100 0.258 0.000 1.040 182 T CB 0.917 69.907 68.868 0.204 0.000 1.046 182 T HN 0.411 nan 8.240 nan 0.000 0.494 183 D N 2.449 123.007 120.400 0.262 0.000 2.312 183 D HA 0.409 5.049 4.640 -0.001 0.000 0.252 183 D C 0.125 176.483 176.300 0.096 0.000 1.150 183 D CA 0.007 54.112 54.000 0.174 0.000 0.870 183 D CB 1.170 42.078 40.800 0.181 0.000 1.153 183 D HN 0.433 nan 8.370 nan 0.000 0.457 184 S N 2.850 118.572 115.700 0.038 0.000 2.592 184 S HA 0.382 4.852 4.470 -0.001 0.000 0.271 184 S C -2.235 172.335 174.600 -0.051 0.000 1.326 184 S CA -1.102 57.056 58.200 -0.069 0.000 1.024 184 S CB 0.755 63.954 63.200 -0.002 0.000 0.921 184 S HN 0.388 nan 8.310 nan 0.000 0.527 185 P HA 0.254 nan 4.420 nan 0.000 0.286 185 P C -1.160 176.166 177.300 0.043 0.000 1.269 185 P CA -0.625 62.474 63.100 -0.002 0.000 0.787 185 P CB 0.509 32.075 31.700 -0.223 0.000 0.920 186 K N 2.334 122.806 120.400 0.120 0.000 2.285 186 K HA 0.580 4.900 4.320 -0.001 0.000 0.286 186 K C 0.100 176.802 176.600 0.170 0.000 1.072 186 K CA -0.360 56.001 56.287 0.123 0.000 0.913 186 K CB 1.357 33.934 32.500 0.129 0.000 1.067 186 K HN 0.501 nan 8.250 nan 0.000 0.479 187 A N 4.033 126.936 122.820 0.139 0.000 2.355 187 A HA 0.697 5.017 4.320 -0.001 0.000 0.324 187 A C -0.557 177.160 177.584 0.221 0.000 1.117 187 A CA -0.632 51.489 52.037 0.142 0.000 0.785 187 A CB 0.992 20.016 19.000 0.040 0.000 1.254 187 A HN 0.952 nan 8.150 nan 0.000 0.453 188 H N -1.250 117.928 119.070 0.181 0.000 2.948 188 H HA 0.721 5.276 4.556 -0.001 0.000 0.315 188 H C -2.135 173.373 175.328 0.299 0.000 1.360 188 H CA -0.904 55.251 56.048 0.179 0.000 1.125 188 H CB 0.928 30.758 29.762 0.113 0.000 1.844 188 H HN 0.493 nan 8.280 nan 0.000 0.529 189 V N 1.598 121.756 119.914 0.408 0.000 2.604 189 V HA 0.441 4.561 4.120 -0.001 0.000 0.305 189 V C 0.328 176.732 176.094 0.517 0.000 1.043 189 V CA -0.291 62.274 62.300 0.441 0.000 0.888 189 V CB 1.615 33.712 31.823 0.456 0.000 0.995 189 V HN 1.062 nan 8.190 nan 0.000 0.429 190 T N -0.071 114.749 114.554 0.443 0.000 2.942 190 T HA 0.582 4.932 4.350 -0.001 0.000 0.289 190 T C -0.796 173.889 174.700 -0.025 0.000 1.044 190 T CA -0.643 61.628 62.100 0.286 0.000 1.023 190 T CB 1.995 71.113 68.868 0.416 0.000 1.123 190 T HN 0.754 nan 8.240 nan 0.000 0.512 191 H N 0.548 119.348 119.070 -0.449 0.000 2.609 191 H HA 0.426 4.981 4.556 -0.001 0.000 0.344 191 H C -1.544 173.331 175.328 -0.755 0.000 1.040 191 H CA -0.448 55.174 56.048 -0.710 0.000 1.216 191 H CB 1.196 30.279 29.762 -1.131 0.000 1.529 191 H HN 0.888 nan 8.280 nan 0.000 0.519 192 H N 4.663 123.351 119.070 -0.637 0.000 3.018 192 H HA 0.254 4.810 4.556 -0.001 0.000 0.334 192 H C -2.567 172.494 175.328 -0.445 0.000 0.983 192 H CA -1.570 54.254 56.048 -0.373 0.000 1.363 192 H CB 1.853 31.479 29.762 -0.226 0.000 1.668 192 H HN 0.491 nan 8.280 nan 0.000 0.513 193 P HA 0.059 nan 4.420 nan 0.000 0.267 193 P C 0.500 177.743 177.300 -0.096 0.000 1.205 193 P CA -0.128 62.886 63.100 -0.144 0.000 0.765 193 P CB 1.462 33.140 31.700 -0.035 0.000 0.828 194 R N 2.383 122.817 120.500 -0.111 0.000 2.064 194 R HA 0.135 4.474 4.340 -0.001 0.000 0.210 194 R C 0.595 176.859 176.300 -0.060 0.000 1.221 194 R CA 1.012 57.059 56.100 -0.088 0.000 1.055 194 R CB 0.164 30.398 30.300 -0.110 0.000 0.946 194 R HN 0.635 nan 8.270 nan 0.000 0.459 195 S N -0.643 115.023 115.700 -0.057 0.000 2.880 195 S HA 0.365 4.835 4.470 -0.001 0.000 0.308 195 S C -1.300 173.282 174.600 -0.030 0.000 1.195 195 S CA -0.990 57.187 58.200 -0.038 0.000 0.866 195 S CB 1.355 64.534 63.200 -0.037 0.000 1.254 195 S HN 0.023 nan 8.310 nan 0.000 0.571 196 K N 1.332 121.720 120.400 -0.020 0.000 2.395 196 K HA 0.307 4.626 4.320 -0.001 0.000 0.283 196 K C 1.062 177.654 176.600 -0.013 0.000 1.068 196 K CA 1.152 57.432 56.287 -0.012 0.000 1.039 196 K CB -0.304 32.191 32.500 -0.007 0.000 0.924 196 K HN 1.340 nan 8.250 nan 0.000 0.468 197 G N 3.040 111.835 108.800 -0.008 0.000 2.160 197 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.251 197 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.251 197 G C -0.274 174.614 174.900 -0.019 0.000 1.008 197 G CA 0.205 45.302 45.100 -0.005 0.000 0.724 197 G HN 0.629 nan 8.290 nan 0.000 0.514 198 E N -1.486 118.690 120.200 -0.040 0.000 2.340 198 E HA 0.670 5.019 4.350 -0.001 0.000 0.273 198 E C -0.914 175.616 176.600 -0.116 0.000 0.891 198 E CA -0.982 55.374 56.400 -0.074 0.000 0.757 198 E CB 3.066 32.721 29.700 -0.076 0.000 1.231 198 E HN 0.203 nan 8.360 nan 0.000 0.439 199 V N 1.339 121.147 119.914 -0.178 0.000 2.808 199 V HA 0.308 4.428 4.120 -0.001 0.000 0.308 199 V C -0.630 175.260 176.094 -0.340 0.000 1.099 199 V CA -0.818 61.310 62.300 -0.288 0.000 0.920 199 V CB 2.351 33.963 31.823 -0.352 0.000 1.014 199 V HN 0.715 nan 8.190 nan 0.000 0.425 200 T N 5.978 120.328 114.554 -0.340 0.000 2.728 200 T HA 0.572 4.921 4.350 -0.001 0.000 0.296 200 T C -0.261 174.233 174.700 -0.344 0.000 0.940 200 T CA -0.130 61.783 62.100 -0.311 0.000 1.013 200 T CB 0.325 69.063 68.868 -0.216 0.000 0.912 200 T HN 0.354 nan 8.240 nan 0.000 0.484 201 L N 4.092 125.070 121.223 -0.409 0.000 2.265 201 L HA 0.507 4.846 4.340 -0.001 0.000 0.289 201 L C 0.595 177.414 176.870 -0.084 0.000 1.033 201 L CA -0.645 54.006 54.840 -0.315 0.000 0.814 201 L CB 0.985 42.744 42.059 -0.500 0.000 1.203 201 L HN 0.404 nan 8.230 nan 0.000 0.423 202 R N 2.620 123.186 120.500 0.111 0.000 2.407 202 R HA 0.477 4.817 4.340 -0.001 0.000 0.303 202 R C -1.266 175.210 176.300 0.293 0.000 0.981 202 R CA -0.438 55.745 56.100 0.138 0.000 0.905 202 R CB 1.637 31.830 30.300 -0.177 0.000 1.099 202 R HN 0.638 nan 8.270 nan 0.000 0.459 203 c N 6.141 124.891 118.600 0.250 0.000 2.281 203 c HA 0.532 5.102 4.570 -0.001 0.000 0.323 203 c C -1.063 172.996 174.090 -0.051 0.000 1.270 203 c CA -0.691 55.699 56.329 0.102 0.000 1.559 203 c CB -0.447 41.979 42.510 -0.140 0.000 2.239 203 c HN 0.865 nan 8.230 nan 0.000 0.488 204 W N 3.867 125.114 121.300 -0.088 0.000 2.448 204 W HA 0.637 5.296 4.660 -0.001 0.000 0.339 204 W C 0.031 176.519 176.519 -0.053 0.000 1.124 204 W CA -0.311 56.973 57.345 -0.101 0.000 1.262 204 W CB 1.346 30.524 29.460 -0.471 0.000 1.251 204 W HN 0.871 nan 8.180 nan 0.000 0.597 205 A N 3.671 126.681 122.820 0.316 0.000 2.442 205 A HA 0.784 5.104 4.320 -0.001 0.000 0.284 205 A C -1.628 176.240 177.584 0.474 0.000 1.058 205 A CA -0.574 51.600 52.037 0.229 0.000 0.738 205 A CB 0.470 19.453 19.000 -0.029 0.000 1.242 205 A HN 0.634 nan 8.150 nan 0.000 0.421 206 L N 1.203 122.697 121.223 0.452 0.000 2.388 206 L HA 0.779 5.119 4.340 -0.001 0.000 0.264 206 L C 0.994 178.096 176.870 0.387 0.000 0.998 206 L CA -0.363 54.748 54.840 0.452 0.000 0.817 206 L CB 2.201 44.459 42.059 0.331 0.000 1.338 206 L HN 1.406 nan 8.230 nan 0.000 0.414 207 G N 2.186 111.131 108.800 0.242 0.000 2.324 207 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.292 207 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.292 207 G C -0.657 174.356 174.900 0.188 0.000 1.079 207 G CA 0.393 45.571 45.100 0.130 0.000 1.026 207 G HN 0.585 nan 8.290 nan 0.000 0.506 208 F N -1.417 118.607 119.950 0.124 0.000 2.563 208 F HA 0.883 5.410 4.527 -0.000 0.000 0.316 208 F C -0.641 175.360 175.800 0.333 0.000 1.076 208 F CA -2.879 55.170 58.000 0.081 0.000 0.921 208 F CB 1.569 40.485 39.000 -0.141 0.000 1.209 208 F HN 0.238 nan 8.300 nan 0.000 0.462 209 Y N 2.705 123.209 120.300 0.339 0.000 2.482 209 Y HA 0.609 5.159 4.550 -0.001 0.000 0.334 209 Y C -3.009 173.143 175.900 0.421 0.000 1.091 209 Y CA -2.309 56.009 58.100 0.363 0.000 1.027 209 Y CB 2.589 41.179 38.460 0.216 0.000 1.306 209 Y HN 0.476 nan 8.280 nan 0.000 0.446 210 P HA 0.266 nan 4.420 nan 0.000 0.286 210 P C -0.201 177.058 177.300 -0.068 0.000 1.293 210 P CA 0.383 63.061 63.100 -0.704 0.000 0.770 210 P CB 0.723 32.051 31.700 -0.619 0.000 1.206 211 A N -0.989 121.638 122.820 -0.322 0.000 2.119 211 A HA -0.058 4.262 4.320 -0.001 0.000 0.217 211 A C 0.826 178.374 177.584 -0.061 0.000 1.153 211 A CA 0.795 52.623 52.037 -0.348 0.000 0.692 211 A CB -1.363 16.978 19.000 -1.098 0.000 0.799 211 A HN 0.531 nan 8.150 nan 0.000 0.458 212 D N 0.199 120.503 120.400 -0.159 0.000 2.389 212 D HA 0.318 4.958 4.640 -0.001 0.000 0.263 212 D C -0.461 175.718 176.300 -0.202 0.000 1.255 212 D CA 0.693 54.582 54.000 -0.185 0.000 0.914 212 D CB -0.098 40.563 40.800 -0.233 0.000 1.116 212 D HN 0.331 nan 8.370 nan 0.000 0.502 213 I N 2.076 122.568 120.570 -0.130 0.000 2.918 213 I HA 0.342 4.512 4.170 -0.001 0.000 0.301 213 I C -1.312 174.751 176.117 -0.089 0.000 1.312 213 I CA -0.463 60.760 61.300 -0.128 0.000 1.007 213 I CB 2.292 40.171 38.000 -0.202 0.000 1.281 213 I HN 0.185 nan 8.210 nan 0.000 0.440 214 T N 6.667 121.197 114.554 -0.038 0.000 2.965 214 T HA 0.496 4.846 4.350 -0.001 0.000 0.306 214 T C -0.797 173.930 174.700 0.046 0.000 0.991 214 T CA -0.341 61.761 62.100 0.003 0.000 1.001 214 T CB 0.847 69.720 68.868 0.008 0.000 0.984 214 T HN 0.255 nan 8.240 nan 0.000 0.446 215 L N 2.798 124.009 121.223 -0.020 0.000 2.295 215 L HA 0.795 5.135 4.340 -0.001 0.000 0.285 215 L C 0.380 177.236 176.870 -0.024 0.000 1.035 215 L CA -0.581 54.225 54.840 -0.056 0.000 0.806 215 L CB 1.756 43.760 42.059 -0.093 0.000 1.214 215 L HN 0.544 nan 8.230 nan 0.000 0.426 216 T N 1.441 115.965 114.554 -0.051 0.000 2.993 216 T HA 0.432 4.782 4.350 -0.001 0.000 0.312 216 T C -1.483 173.189 174.700 -0.046 0.000 1.115 216 T CA -0.397 61.716 62.100 0.022 0.000 1.027 216 T CB 0.731 69.658 68.868 0.098 0.000 1.116 216 T HN 0.379 nan 8.240 nan 0.000 0.464 217 W N 3.852 125.193 121.300 0.069 0.000 2.303 217 W HA 0.558 5.218 4.660 -0.001 0.000 0.334 217 W C 0.322 176.910 176.519 0.115 0.000 1.197 217 W CA -0.239 57.163 57.345 0.096 0.000 1.262 217 W CB 0.964 30.482 29.460 0.095 0.000 1.153 217 W HN 0.535 nan 8.180 nan 0.000 0.596 218 Q N 2.959 123.009 119.800 0.417 0.000 2.331 218 Q HA 0.470 4.810 4.340 -0.001 0.000 0.272 218 Q C -1.863 174.300 176.000 0.273 0.000 1.062 218 Q CA -1.209 54.758 55.803 0.275 0.000 0.806 218 Q CB 1.948 30.780 28.738 0.156 0.000 1.312 218 Q HN 0.546 nan 8.270 nan 0.000 0.431 219 L N 3.550 124.863 121.223 0.151 0.000 2.255 219 L HA 0.361 4.701 4.340 -0.001 0.000 0.289 219 L C -0.503 176.323 176.870 -0.073 0.000 1.046 219 L CA 0.467 55.259 54.840 -0.080 0.000 0.816 219 L CB -0.094 41.890 42.059 -0.125 0.000 1.197 219 L HN 0.732 nan 8.230 nan 0.000 0.427 220 N N 4.448 123.093 118.700 -0.092 0.000 2.725 220 N HA -0.221 4.519 4.740 -0.001 0.000 0.251 220 N C 0.962 176.471 175.510 -0.002 0.000 1.031 220 N CA 1.167 54.189 53.050 -0.047 0.000 0.720 220 N CB -1.333 37.115 38.487 -0.065 0.000 0.930 220 N HN 1.182 nan 8.380 nan 0.000 0.543 221 G N -1.084 107.731 108.800 0.025 0.000 2.454 221 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.225 221 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.225 221 G C -0.201 174.728 174.900 0.048 0.000 1.138 221 G CA 0.343 45.465 45.100 0.036 0.000 0.667 221 G HN 0.415 nan 8.290 nan 0.000 0.512 222 E N 2.033 122.258 120.200 0.043 0.000 2.316 222 E HA 0.270 4.620 4.350 -0.001 0.000 0.275 222 E C 0.530 177.177 176.600 0.079 0.000 1.029 222 E CA -0.286 56.144 56.400 0.051 0.000 0.871 222 E CB 1.038 30.760 29.700 0.036 0.000 1.022 222 E HN 0.607 nan 8.360 nan 0.000 0.418 223 E N 3.160 123.410 120.200 0.083 0.000 2.529 223 E HA -0.055 4.294 4.350 -0.001 0.000 0.259 223 E C -0.814 175.855 176.600 0.115 0.000 0.966 223 E CA 0.034 56.497 56.400 0.106 0.000 0.937 223 E CB 0.498 30.250 29.700 0.087 0.000 0.923 223 E HN 0.159 nan 8.360 nan 0.000 0.468 224 L N 5.805 127.126 121.223 0.163 0.000 2.342 224 L HA 0.241 4.580 4.340 -0.001 0.000 0.276 224 L C 0.145 177.110 176.870 0.158 0.000 0.997 224 L CA -0.011 54.929 54.840 0.167 0.000 0.838 224 L CB 1.374 43.575 42.059 0.236 0.000 1.224 224 L HN 0.674 nan 8.230 nan 0.000 0.416 225 T N 1.956 116.572 114.554 0.104 0.000 3.018 225 T HA 0.116 4.466 4.350 -0.001 0.000 0.246 225 T C 0.614 175.348 174.700 0.058 0.000 1.026 225 T CA -0.039 62.110 62.100 0.081 0.000 1.081 225 T CB 0.235 69.135 68.868 0.054 0.000 0.970 225 T HN 0.471 nan 8.240 nan 0.000 0.475 226 Q N 2.661 122.491 119.800 0.050 0.000 2.320 226 Q HA -0.036 4.303 4.340 -0.001 0.000 0.311 226 Q C -0.197 175.812 176.000 0.015 0.000 1.083 226 Q CA 0.684 56.505 55.803 0.030 0.000 1.001 226 Q CB -0.004 28.753 28.738 0.031 0.000 1.074 226 Q HN 0.419 nan 8.270 nan 0.000 0.379 227 D N 0.861 121.263 120.400 0.003 0.000 2.837 227 D HA -0.223 4.417 4.640 -0.001 0.000 0.230 227 D C -0.156 176.132 176.300 -0.019 0.000 1.152 227 D CA 0.788 54.780 54.000 -0.013 0.000 0.736 227 D CB -1.030 39.754 40.800 -0.027 0.000 1.084 227 D HN 0.549 nan 8.370 nan 0.000 0.429 228 M N 1.072 120.675 119.600 0.005 0.000 2.063 228 M HA 0.129 4.608 4.480 -0.001 0.000 0.348 228 M C 0.168 176.480 176.300 0.021 0.000 1.180 228 M CA -0.243 55.073 55.300 0.026 0.000 1.059 228 M CB 0.815 33.467 32.600 0.085 0.000 1.544 228 M HN -0.041 nan 8.290 nan 0.000 0.447 229 E N 4.476 124.692 120.200 0.027 0.000 2.257 229 E HA 0.206 4.556 4.350 -0.001 0.000 0.278 229 E C -1.739 174.832 176.600 -0.047 0.000 1.049 229 E CA -0.356 56.049 56.400 0.008 0.000 0.876 229 E CB 0.837 30.578 29.700 0.069 0.000 1.035 229 E HN 0.593 nan 8.360 nan 0.000 0.419 230 L N 6.659 127.785 121.223 -0.162 0.000 2.377 230 L HA 0.306 4.646 4.340 -0.001 0.000 0.270 230 L C -0.969 175.636 176.870 -0.441 0.000 0.991 230 L CA -0.667 54.005 54.840 -0.279 0.000 0.851 230 L CB 1.486 43.458 42.059 -0.146 0.000 1.218 230 L HN 0.404 nan 8.230 nan 0.000 0.420 231 V N 4.536 123.939 119.914 -0.851 0.000 2.924 231 V HA 0.211 4.330 4.120 -0.001 0.000 0.305 231 V C 0.524 176.342 176.094 -0.460 0.000 1.073 231 V CA -0.303 61.517 62.300 -0.800 0.000 1.098 231 V CB 1.316 32.287 31.823 -1.419 0.000 1.000 231 V HN 0.924 nan 8.190 nan 0.000 0.484 232 E N 2.985 123.016 120.200 -0.281 0.000 2.384 232 E HA 0.077 4.427 4.350 -0.001 0.000 0.266 232 E C -0.253 176.280 176.600 -0.110 0.000 1.012 232 E CA -0.367 55.940 56.400 -0.156 0.000 0.901 232 E CB 0.575 30.220 29.700 -0.091 0.000 0.967 232 E HN 0.833 nan 8.360 nan 0.000 0.435 233 T N 5.560 120.077 114.554 -0.061 0.000 2.908 233 T HA 0.058 4.408 4.350 -0.001 0.000 0.301 233 T C 0.154 174.913 174.700 0.098 0.000 1.019 233 T CA 0.233 62.353 62.100 0.033 0.000 1.152 233 T CB 0.113 68.977 68.868 -0.006 0.000 0.966 233 T HN 0.467 nan 8.240 nan 0.000 0.540 234 R N 2.889 123.513 120.500 0.206 0.000 2.771 234 R HA 0.594 4.934 4.340 -0.001 0.000 0.274 234 R C -3.349 173.123 176.300 0.286 0.000 0.987 234 R CA -2.490 53.745 56.100 0.225 0.000 0.908 234 R CB 1.465 31.850 30.300 0.141 0.000 1.213 234 R HN 0.268 nan 8.270 nan 0.000 0.468 235 P HA 0.118 nan 4.420 nan 0.000 0.280 235 P C 0.024 177.237 177.300 -0.145 0.000 1.244 235 P CA -0.206 62.779 63.100 -0.193 0.000 0.784 235 P CB 1.688 33.268 31.700 -0.200 0.000 0.913 236 A N 3.149 125.827 122.820 -0.236 0.000 1.968 236 A HA 0.224 4.544 4.320 -0.001 0.000 0.217 236 A C 1.691 179.208 177.584 -0.112 0.000 1.169 236 A CA 1.680 53.645 52.037 -0.120 0.000 0.638 236 A CB -1.366 17.560 19.000 -0.123 0.000 0.812 236 A HN 0.710 nan 8.150 nan 0.000 0.446 237 G N -0.453 108.244 108.800 -0.172 0.000 2.201 237 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.212 237 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.212 237 G C 0.149 174.974 174.900 -0.124 0.000 0.994 237 G CA 0.723 45.748 45.100 -0.126 0.000 0.644 237 G HN 0.874 nan 8.290 nan 0.000 0.508 238 D N -0.539 119.774 120.400 -0.145 0.000 2.623 238 D HA 0.477 5.117 4.640 -0.001 0.000 0.252 238 D C 1.562 177.767 176.300 -0.159 0.000 1.294 238 D CA 0.493 54.420 54.000 -0.122 0.000 0.824 238 D CB -0.170 40.579 40.800 -0.085 0.000 1.070 238 D HN 1.524 nan 8.370 nan 0.000 0.487 239 G N 0.579 109.243 108.800 -0.227 0.000 2.399 239 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.216 239 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.216 239 G C 0.632 175.336 174.900 -0.327 0.000 1.096 239 G CA 0.198 45.133 45.100 -0.275 0.000 0.650 239 G HN 0.783 nan 8.290 nan 0.000 0.512 240 T N -0.552 113.839 114.554 -0.273 0.000 2.816 240 T HA 0.699 5.049 4.350 -0.001 0.000 0.282 240 T C 0.099 174.476 174.700 -0.538 0.000 0.993 240 T CA -0.155 61.807 62.100 -0.229 0.000 0.994 240 T CB 1.658 70.454 68.868 -0.119 0.000 1.025 240 T HN 0.404 nan 8.240 nan 0.000 0.529 241 F N -0.348 119.305 119.950 -0.495 0.000 2.639 241 F HA 0.580 5.107 4.527 -0.000 0.000 0.339 241 F C 0.592 176.005 175.800 -0.644 0.000 1.071 241 F CA -1.041 56.614 58.000 -0.575 0.000 0.994 241 F CB 2.215 40.842 39.000 -0.623 0.000 1.341 241 F HN 0.531 nan 8.300 nan 0.000 0.498 242 Q N 1.007 120.856 119.800 0.082 0.000 2.423 242 Q HA 0.603 4.943 4.340 -0.001 0.000 0.278 242 Q C -1.401 174.873 176.000 0.458 0.000 1.097 242 Q CA -1.216 54.808 55.803 0.369 0.000 0.809 242 Q CB 3.684 32.620 28.738 0.331 0.000 1.391 242 Q HN 0.515 nan 8.270 nan 0.000 0.428 243 K N 1.377 122.062 120.400 0.476 0.000 2.597 243 K HA 0.543 4.862 4.320 -0.001 0.000 0.282 243 K C -2.062 174.612 176.600 0.123 0.000 0.975 243 K CA -0.628 55.773 56.287 0.190 0.000 0.867 243 K CB 1.950 34.550 32.500 0.168 0.000 1.465 243 K HN 0.734 nan 8.250 nan 0.000 0.417 244 W N 0.721 121.928 121.300 -0.156 0.000 3.296 244 W HA 0.760 5.420 4.660 -0.001 0.000 0.314 244 W C -2.019 174.386 176.519 -0.191 0.000 1.238 244 W CA -0.951 56.208 57.345 -0.311 0.000 1.193 244 W CB 0.902 29.896 29.460 -0.775 0.000 1.383 244 W HN 0.688 nan 8.180 nan 0.000 0.545 245 A N 2.171 125.124 122.820 0.222 0.000 2.355 245 A HA 0.833 5.153 4.320 -0.001 0.000 0.324 245 A C -0.574 177.341 177.584 0.550 0.000 1.117 245 A CA -0.438 51.763 52.037 0.274 0.000 0.785 245 A CB 1.675 20.787 19.000 0.188 0.000 1.254 245 A HN 1.049 nan 8.150 nan 0.000 0.453 246 S N 0.150 116.122 115.700 0.453 0.000 2.549 246 S HA 0.793 5.262 4.470 -0.001 0.000 0.280 246 S C -1.185 173.403 174.600 -0.019 0.000 1.109 246 S CA -0.605 57.743 58.200 0.248 0.000 0.905 246 S CB 1.466 64.785 63.200 0.198 0.000 1.081 246 S HN 1.981 nan 8.310 nan 0.000 0.477 247 V N 1.998 121.704 119.914 -0.347 0.000 2.971 247 V HA 0.640 4.759 4.120 -0.001 0.000 0.309 247 V C -1.176 174.639 176.094 -0.466 0.000 1.130 247 V CA -0.687 61.356 62.300 -0.428 0.000 0.964 247 V CB 2.216 33.658 31.823 -0.635 0.000 1.029 247 V HN 1.004 nan 8.190 nan 0.000 0.427 248 V N 6.384 126.097 119.914 -0.335 0.000 2.488 248 V HA 0.507 4.626 4.120 -0.001 0.000 0.277 248 V C -0.080 175.789 176.094 -0.374 0.000 1.046 248 V CA -0.071 62.048 62.300 -0.302 0.000 0.986 248 V CB 1.251 32.964 31.823 -0.184 0.000 0.989 248 V HN 0.629 nan 8.190 nan 0.000 0.475 249 V N 7.011 126.688 119.914 -0.394 0.000 2.789 249 V HA 0.444 4.564 4.120 -0.001 0.000 0.311 249 V C -2.404 173.580 176.094 -0.183 0.000 1.073 249 V CA -2.027 60.034 62.300 -0.398 0.000 0.921 249 V CB 2.506 33.932 31.823 -0.661 0.000 1.009 249 V HN 0.696 nan 8.190 nan 0.000 0.426 250 P HA 0.132 nan 4.420 nan 0.000 0.270 250 P C -0.579 176.728 177.300 0.011 0.000 1.223 250 P CA -0.330 62.762 63.100 -0.012 0.000 0.785 250 P CB 0.452 32.173 31.700 0.036 0.000 0.923 251 L N 1.906 123.140 121.223 0.018 0.000 2.410 251 L HA 0.365 4.705 4.340 -0.001 0.000 0.273 251 L C 1.409 178.325 176.870 0.076 0.000 1.152 251 L CA 1.904 56.774 54.840 0.049 0.000 0.855 251 L CB -0.716 41.369 42.059 0.042 0.000 1.129 251 L HN 0.782 nan 8.230 nan 0.000 0.463 252 G N 3.168 112.035 108.800 0.111 0.000 2.358 252 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.224 252 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.224 252 G C 0.556 175.538 174.900 0.137 0.000 1.073 252 G CA 0.085 45.254 45.100 0.116 0.000 0.635 252 G HN 0.501 nan 8.290 nan 0.000 0.509 253 K N 1.376 121.863 120.400 0.144 0.000 3.000 253 K HA 0.437 4.756 4.320 -0.001 0.000 0.239 253 K C 0.838 177.603 176.600 0.275 0.000 1.269 253 K CA 0.060 56.453 56.287 0.176 0.000 1.220 253 K CB 0.992 33.587 32.500 0.158 0.000 1.645 253 K HN 0.523 nan 8.250 nan 0.000 0.423 254 E N 0.077 120.443 120.200 0.278 0.000 2.190 254 E HA -0.122 4.227 4.350 -0.001 0.000 0.191 254 E C 1.739 178.572 176.600 0.388 0.000 0.978 254 E CA 0.538 57.147 56.400 0.348 0.000 0.839 254 E CB 0.148 30.099 29.700 0.417 0.000 0.787 254 E HN 0.165 nan 8.360 nan 0.000 0.473 255 Q N 1.004 120.976 119.800 0.286 0.000 2.226 255 Q HA -0.109 4.230 4.340 -0.001 0.000 0.204 255 Q C 1.337 177.440 176.000 0.172 0.000 0.975 255 Q CA 1.291 57.223 55.803 0.215 0.000 0.866 255 Q CB -0.138 28.681 28.738 0.134 0.000 0.915 255 Q HN 0.161 nan 8.270 nan 0.000 0.440 256 N N -0.846 117.927 118.700 0.122 0.000 2.223 256 N HA -0.133 4.607 4.740 -0.001 0.000 0.185 256 N C -0.373 175.085 175.510 -0.086 0.000 1.016 256 N CA 0.806 53.827 53.050 -0.049 0.000 0.863 256 N CB -0.110 38.245 38.487 -0.220 0.000 0.983 256 N HN 0.297 nan 8.380 nan 0.000 0.429 257 Y N 0.237 120.637 120.300 0.167 0.000 2.310 257 Y HA 0.297 4.846 4.550 -0.000 0.000 0.326 257 Y C 1.084 177.211 175.900 0.378 0.000 1.151 257 Y CA -0.617 57.637 58.100 0.257 0.000 1.195 257 Y CB 1.246 39.820 38.460 0.191 0.000 1.210 257 Y HN -0.146 nan 8.280 nan 0.000 0.483 258 T N -1.288 113.587 114.554 0.535 0.000 2.883 258 T HA 0.543 4.892 4.350 -0.001 0.000 0.296 258 T C -1.392 173.368 174.700 0.099 0.000 1.117 258 T CA -0.933 61.361 62.100 0.323 0.000 1.006 258 T CB 1.447 70.402 68.868 0.144 0.000 1.191 258 T HN 0.775 nan 8.240 nan 0.000 0.508 259 c N 2.021 120.425 118.600 -0.327 0.000 2.364 259 c HA 0.787 5.356 4.570 -0.001 0.000 0.324 259 c C 0.052 173.900 174.090 -0.403 0.000 1.234 259 c CA -0.596 55.289 56.329 -0.739 0.000 1.417 259 c CB 0.060 41.672 42.510 -1.497 0.000 2.101 259 c HN 1.103 nan 8.230 nan 0.000 0.466 260 R N 4.165 124.474 120.500 -0.320 0.000 2.540 260 R HA 0.818 5.158 4.340 -0.001 0.000 0.287 260 R C -1.440 174.653 176.300 -0.345 0.000 0.980 260 R CA -0.365 55.548 56.100 -0.313 0.000 0.966 260 R CB 1.385 31.506 30.300 -0.299 0.000 1.106 260 R HN 0.634 nan 8.270 nan 0.000 0.480 261 V N 4.677 124.355 119.914 -0.393 0.000 2.483 261 V HA 0.352 4.472 4.120 -0.001 0.000 0.297 261 V C -1.304 174.575 176.094 -0.358 0.000 1.027 261 V CA -0.738 61.387 62.300 -0.293 0.000 0.855 261 V CB 1.452 33.155 31.823 -0.199 0.000 0.995 261 V HN 0.693 nan 8.190 nan 0.000 0.424 262 Y N 3.810 124.066 120.300 -0.073 0.000 2.331 262 Y HA 0.665 5.215 4.550 -0.001 0.000 0.338 262 Y C 0.233 176.119 175.900 -0.023 0.000 0.992 262 Y CA -0.270 57.801 58.100 -0.049 0.000 1.121 262 Y CB 1.263 39.682 38.460 -0.067 0.000 1.184 262 Y HN 0.628 nan 8.280 nan 0.000 0.469 263 H N 3.051 122.146 119.070 0.041 0.000 3.038 263 H HA 0.111 4.667 4.556 -0.001 0.000 0.362 263 H C 0.202 175.544 175.328 0.024 0.000 1.167 263 H CA -0.528 55.517 56.048 -0.005 0.000 1.197 263 H CB 2.172 31.900 29.762 -0.057 0.000 1.840 263 H HN 0.925 nan 8.280 nan 0.000 0.540 264 E N 1.765 121.905 120.200 -0.099 0.000 2.347 264 E HA -0.036 4.314 4.350 -0.001 0.000 0.196 264 E C 1.074 177.756 176.600 0.136 0.000 1.008 264 E CA 0.924 57.325 56.400 0.002 0.000 0.852 264 E CB 0.061 29.702 29.700 -0.097 0.000 0.783 264 E HN 0.665 nan 8.360 nan 0.000 0.505 265 G N 1.308 110.309 108.800 0.334 0.000 2.880 265 G HA2 0.153 4.113 3.960 -0.001 0.000 0.209 265 G HA3 0.153 4.113 3.960 -0.001 0.000 0.209 265 G C 0.618 175.608 174.900 0.150 0.000 1.157 265 G CA -0.296 44.948 45.100 0.241 0.000 0.779 265 G HN 0.043 nan 8.290 nan 0.000 0.539 266 L N 0.936 122.245 121.223 0.144 0.000 2.334 266 L HA 0.305 4.644 4.340 -0.001 0.000 0.277 266 L C -0.712 176.196 176.870 0.063 0.000 1.075 266 L CA -1.826 53.062 54.840 0.080 0.000 0.804 266 L CB 1.826 43.923 42.059 0.063 0.000 1.174 266 L HN -0.074 nan 8.230 nan 0.000 0.438 267 P HA -0.076 nan 4.420 nan 0.000 0.218 267 P C -0.378 176.940 177.300 0.031 0.000 1.152 267 P CA 1.006 64.127 63.100 0.035 0.000 0.826 267 P CB 0.285 32.001 31.700 0.027 0.000 0.790 268 E N -0.238 119.974 120.200 0.020 0.000 2.390 268 E HA 0.481 4.831 4.350 -0.001 0.000 0.277 268 E C -3.007 173.578 176.600 -0.025 0.000 0.939 268 E CA -2.700 53.705 56.400 0.009 0.000 0.769 268 E CB 1.368 31.069 29.700 0.001 0.000 1.251 268 E HN -0.140 nan 8.360 nan 0.000 0.450 269 P HA 0.086 nan 4.420 nan 0.000 0.271 269 P C -0.397 176.784 177.300 -0.198 0.000 1.216 269 P CA -0.095 62.883 63.100 -0.204 0.000 0.771 269 P CB 0.628 32.031 31.700 -0.496 0.000 0.864 270 L N 3.017 124.129 121.223 -0.185 0.000 2.313 270 L HA 0.250 4.590 4.340 -0.001 0.000 0.282 270 L C 0.723 177.491 176.870 -0.170 0.000 1.092 270 L CA 0.106 54.866 54.840 -0.134 0.000 0.831 270 L CB 0.210 42.214 42.059 -0.092 0.000 1.159 270 L HN 0.313 nan 8.230 nan 0.000 0.442 271 T N 5.592 120.071 114.554 -0.125 0.000 2.770 271 T HA 0.674 5.024 4.350 -0.001 0.000 0.283 271 T C -0.280 174.380 174.700 -0.066 0.000 0.988 271 T CA -0.476 61.554 62.100 -0.116 0.000 0.957 271 T CB 0.945 69.761 68.868 -0.087 0.000 0.930 271 T HN 0.448 nan 8.240 nan 0.000 0.443 272 L N 1.473 122.653 121.223 -0.072 0.000 2.415 272 L HA 0.913 5.253 4.340 -0.001 0.000 0.256 272 L C -0.495 176.392 176.870 0.029 0.000 1.010 272 L CA -1.551 53.284 54.840 -0.008 0.000 0.826 272 L CB 2.212 44.277 42.059 0.010 0.000 1.405 272 L HN 0.618 nan 8.230 nan 0.000 0.410 273 R N -0.346 120.228 120.500 0.123 0.000 3.045 273 R HA 0.592 4.932 4.340 -0.001 0.000 0.245 273 R C -1.789 174.714 176.300 0.338 0.000 1.333 273 R CA -0.847 55.406 56.100 0.256 0.000 1.036 273 R CB 0.918 31.367 30.300 0.248 0.000 1.340 273 R HN 0.715 nan 8.270 nan 0.000 0.488 274 W N 1.435 122.863 121.300 0.212 0.000 2.417 274 W HA 0.398 5.058 4.660 -0.001 0.000 0.317 274 W C -1.104 175.482 176.519 0.112 0.000 1.121 274 W CA -0.274 57.177 57.345 0.177 0.000 1.208 274 W CB 1.268 30.855 29.460 0.212 0.000 1.253 274 W HN 0.634 nan 8.180 nan 0.000 0.533 275 E N 6.068 125.912 120.200 -0.592 0.000 2.299 275 E HA 0.474 4.823 4.350 -0.001 0.000 0.265 275 E C -2.027 173.826 176.600 -1.245 0.000 0.911 275 E CA -1.814 54.146 56.400 -0.735 0.000 0.789 275 E CB 0.896 30.401 29.700 -0.325 0.000 1.246 275 E HN 0.196 nan 8.360 nan 0.000 0.427 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.697 63.100 -0.671 0.000 0.800 276 P CB 0.000 31.457 31.700 -0.404 0.000 0.726