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 2vza_1_F DATA FIRST_RESID 11 DATA SEQUENCE TEIISPHHYV YPNTTTLKNK YGIKNLNAFL EKCSHDTAKA MINLREESLP DATA SEQUENCE EYFDTAYLCH IHQQLFKNTF EWAGYLRHIP FTFADGTTAA MPEMKRTGWK DATA SEQUENCE NAFAIGDEIQ EGLQRLDQTL AEKNNLQGLT REEFNSEAIE LFNSLNQLHP DATA SEQUENCE FREGNGRTQR LFFENLAKAA GHQLNFSLIT KERMMVASVA VAENGDLEPM DATA SEQUENCE QHLFEDISNP EKIRLLKEFM HTMKNTGRNV NDRPVMVAKE GETYTGTYRG DATA SEQUENCE AGLEGFALNV KGAYIIGNID HLPPEQLKIL KPGDKITFTA PKAHHH 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.699 174.700 -0.001 0.000 1.109 11 T CA 0.000 62.105 62.100 0.008 0.000 1.349 11 T CB 0.000 68.850 68.868 -0.029 0.000 0.612 12 E N 0.796 120.976 120.200 -0.034 0.000 2.358 12 E HA -0.131 4.219 4.350 -0.001 0.000 0.246 12 E C -0.583 176.013 176.600 -0.007 0.000 1.127 12 E CA 1.009 57.388 56.400 -0.035 0.000 0.726 12 E CB -1.812 27.870 29.700 -0.030 0.000 1.272 12 E HN 0.613 nan 8.360 nan 0.000 0.390 13 I N -2.121 118.463 120.570 0.023 0.000 2.534 13 I HA 0.422 4.592 4.170 -0.001 0.000 0.286 13 I C 0.566 176.732 176.117 0.082 0.000 1.094 13 I CA -1.021 60.308 61.300 0.049 0.000 1.055 13 I CB 1.013 39.056 38.000 0.072 0.000 1.225 13 I HN -0.077 nan 8.210 nan 0.000 0.435 14 I N 4.216 124.800 120.570 0.025 0.000 2.683 14 I HA 0.181 4.350 4.170 -0.001 0.000 0.286 14 I C 0.693 176.826 176.117 0.027 0.000 1.175 14 I CA 0.768 62.079 61.300 0.018 0.000 1.429 14 I CB 0.812 38.792 38.000 -0.033 0.000 1.371 14 I HN 0.732 nan 8.210 nan 0.000 0.569 15 S N 6.778 122.515 115.700 0.061 0.000 2.533 15 S HA 0.418 4.887 4.470 -0.001 0.000 0.271 15 S C -2.099 172.375 174.600 -0.211 0.000 1.143 15 S CA -1.153 56.952 58.200 -0.158 0.000 0.891 15 S CB 1.976 64.958 63.200 -0.364 0.000 1.105 15 S HN 0.260 nan 8.310 nan 0.000 0.468 16 P HA -0.123 nan 4.420 nan 0.000 0.218 16 P C 0.664 177.955 177.300 -0.015 0.000 1.148 16 P CA 1.408 64.470 63.100 -0.064 0.000 0.822 16 P CB -0.204 31.456 31.700 -0.066 0.000 0.784 17 H N -3.491 115.530 119.070 -0.082 0.000 2.556 17 H HA 0.037 4.592 4.556 -0.001 0.000 0.268 17 H C 1.246 176.478 175.328 -0.161 0.000 0.996 17 H CA 0.550 56.535 56.048 -0.106 0.000 1.157 17 H CB -2.034 27.648 29.762 -0.134 0.000 1.355 17 H HN 0.339 nan 8.280 nan 0.000 0.597 18 H N -0.991 118.157 119.070 0.130 0.000 2.546 18 H HA -0.023 4.533 4.556 -0.001 0.000 0.277 18 H C 0.770 176.003 175.328 -0.158 0.000 1.004 18 H CA 0.597 56.629 56.048 -0.026 0.000 1.231 18 H CB 0.023 29.765 29.762 -0.032 0.000 1.382 18 H HN 0.321 nan 8.280 nan 0.000 0.580 19 Y N 0.006 120.343 120.300 0.062 0.000 2.352 19 Y HA -0.065 4.485 4.550 -0.001 0.000 0.292 19 Y C 0.864 176.681 175.900 -0.138 0.000 1.136 19 Y CA 0.404 58.509 58.100 0.009 0.000 1.227 19 Y CB 0.273 38.691 38.460 -0.069 0.000 0.991 19 Y HN -0.052 nan 8.280 nan 0.000 0.545 20 V N -0.841 119.084 119.914 0.019 0.000 2.732 20 V HA 0.154 4.274 4.120 -0.001 0.000 0.310 20 V C -0.603 175.409 176.094 -0.137 0.000 1.053 20 V CA -1.685 60.578 62.300 -0.061 0.000 0.957 20 V CB 1.023 32.873 31.823 0.046 0.000 1.018 20 V HN -0.072 nan 8.190 nan 0.000 0.452 21 Y N 3.406 123.678 120.300 -0.046 0.000 2.578 21 Y HA 0.165 4.715 4.550 -0.001 0.000 0.339 21 Y C -1.835 174.040 175.900 -0.041 0.000 1.231 21 Y CA -1.364 56.703 58.100 -0.055 0.000 1.461 21 Y CB -0.269 38.162 38.460 -0.048 0.000 1.323 21 Y HN 0.436 nan 8.280 nan 0.000 0.590 22 P HA -0.010 nan 4.420 nan 0.000 0.266 22 P C -0.355 176.967 177.300 0.036 0.000 1.195 22 P CA 0.296 63.416 63.100 0.032 0.000 0.768 22 P CB 0.388 32.100 31.700 0.020 0.000 0.838 23 N N -1.452 117.249 118.700 0.001 0.000 2.741 23 N HA -0.141 4.598 4.740 -0.001 0.000 0.250 23 N C 0.001 175.526 175.510 0.026 0.000 1.115 23 N CA 1.773 54.826 53.050 0.005 0.000 0.724 23 N CB -2.241 36.246 38.487 0.000 0.000 1.090 23 N HN 0.688 nan 8.380 nan 0.000 0.558 24 T N -6.174 108.409 114.554 0.048 0.000 2.754 24 T HA 0.691 5.040 4.350 -0.001 0.000 0.296 24 T C 0.644 175.390 174.700 0.077 0.000 1.205 24 T CA -0.028 62.115 62.100 0.071 0.000 1.009 24 T CB 1.921 70.856 68.868 0.111 0.000 1.368 24 T HN 0.156 nan 8.240 nan 0.000 0.509 25 T N -1.760 112.850 114.554 0.092 0.000 3.200 25 T HA 0.328 4.678 4.350 -0.001 0.000 0.284 25 T C 0.573 175.349 174.700 0.127 0.000 1.009 25 T CA 0.246 62.404 62.100 0.097 0.000 0.907 25 T CB -0.641 68.279 68.868 0.087 0.000 1.120 25 T HN 1.081 nan 8.240 nan 0.000 0.534 26 T N 1.226 115.869 114.554 0.148 0.000 2.767 26 T HA 0.610 4.959 4.350 -0.001 0.000 0.288 26 T C 0.136 174.882 174.700 0.077 0.000 0.963 26 T CA -0.828 61.366 62.100 0.156 0.000 1.019 26 T CB 0.406 69.381 68.868 0.177 0.000 0.923 26 T HN 0.327 nan 8.240 nan 0.000 0.468 27 L N 3.777 124.997 121.223 -0.005 0.000 2.540 27 L HA 0.169 4.508 4.340 -0.001 0.000 0.276 27 L C 1.209 177.938 176.870 -0.235 0.000 1.212 27 L CA -0.246 54.581 54.840 -0.022 0.000 0.893 27 L CB 0.291 42.487 42.059 0.228 0.000 1.138 27 L HN 0.663 nan 8.230 nan 0.000 0.491 28 K N 3.199 123.357 120.400 -0.405 0.000 2.524 28 K HA -0.030 4.290 4.320 -0.001 0.000 0.279 28 K C -0.376 176.174 176.600 -0.084 0.000 0.993 28 K CA 0.329 56.149 56.287 -0.779 0.000 1.030 28 K CB 0.088 32.076 32.500 -0.854 0.000 0.891 28 K HN 0.637 nan 8.250 nan 0.000 0.488 29 N N 0.319 119.021 118.700 0.004 0.000 2.525 29 N HA 0.172 4.912 4.740 -0.001 0.000 0.270 29 N C -0.406 175.118 175.510 0.024 0.000 1.321 29 N CA -1.034 52.049 53.050 0.054 0.000 0.797 29 N CB 1.113 39.613 38.487 0.022 0.000 1.529 29 N HN 0.162 nan 8.380 nan 0.000 0.491 30 K N -0.664 119.617 120.400 -0.198 0.000 2.283 30 K HA -0.061 4.259 4.320 -0.001 0.000 0.202 30 K C 0.355 176.864 176.600 -0.151 0.000 1.048 30 K CA 1.199 57.369 56.287 -0.195 0.000 0.948 30 K CB -0.333 31.984 32.500 -0.306 0.000 0.742 30 K HN 0.488 nan 8.250 nan 0.000 0.458 31 Y N -0.024 120.344 120.300 0.113 0.000 2.439 31 Y HA 0.049 4.599 4.550 -0.001 0.000 0.292 31 Y C 1.645 177.603 175.900 0.096 0.000 1.130 31 Y CA 0.606 58.766 58.100 0.101 0.000 1.254 31 Y CB -0.390 38.147 38.460 0.128 0.000 1.000 31 Y HN 0.182 nan 8.280 nan 0.000 0.554 32 G N 0.921 109.866 108.800 0.242 0.000 2.198 32 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.257 32 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.257 32 G C -0.152 174.794 174.900 0.076 0.000 1.042 32 G CA 0.106 45.306 45.100 0.167 0.000 0.791 32 G HN 0.362 nan 8.290 nan 0.000 0.502 33 I N 0.109 120.771 120.570 0.152 0.000 2.306 33 I HA 0.242 4.411 4.170 -0.001 0.000 0.288 33 I C 1.409 177.503 176.117 -0.039 0.000 1.036 33 I CA -0.615 60.737 61.300 0.087 0.000 1.221 33 I CB 1.172 39.312 38.000 0.233 0.000 1.385 33 I HN 0.049 nan 8.210 nan 0.000 0.472 34 K N 3.319 123.570 120.400 -0.249 0.000 2.296 34 K HA -0.037 4.283 4.320 -0.001 0.000 0.200 34 K C 0.720 177.287 176.600 -0.055 0.000 1.048 34 K CA 0.339 56.415 56.287 -0.352 0.000 0.966 34 K CB -0.092 32.129 32.500 -0.466 0.000 0.754 34 K HN 0.490 nan 8.250 nan 0.000 0.466 35 N N 1.664 120.367 118.700 0.006 0.000 2.468 35 N HA -0.040 4.700 4.740 -0.001 0.000 0.265 35 N C 0.890 176.494 175.510 0.156 0.000 1.199 35 N CA -0.163 52.926 53.050 0.064 0.000 0.928 35 N CB 0.599 39.116 38.487 0.049 0.000 1.059 35 N HN 0.033 nan 8.380 nan 0.000 0.467 36 L N 3.869 125.186 121.223 0.157 0.000 1.994 36 L HA -0.208 4.132 4.340 -0.001 0.000 0.208 36 L C 1.520 178.531 176.870 0.234 0.000 1.071 36 L CA 1.268 56.248 54.840 0.233 0.000 0.745 36 L CB -0.288 41.875 42.059 0.173 0.000 0.892 36 L HN 0.716 nan 8.230 nan 0.000 0.431 37 N N 0.174 118.955 118.700 0.135 0.000 2.142 37 N HA -0.150 4.589 4.740 -0.001 0.000 0.186 37 N C 1.788 177.335 175.510 0.062 0.000 1.023 37 N CA 1.464 54.564 53.050 0.083 0.000 0.852 37 N CB -0.427 38.091 38.487 0.051 0.000 0.998 37 N HN 0.411 nan 8.380 nan 0.000 0.424 38 A N 1.242 124.107 122.820 0.074 0.000 1.892 38 A HA -0.189 4.130 4.320 -0.001 0.000 0.218 38 A C 2.127 179.747 177.584 0.059 0.000 1.188 38 A CA 1.381 53.445 52.037 0.045 0.000 0.631 38 A CB -1.088 17.942 19.000 0.049 0.000 0.822 38 A HN 0.328 nan 8.150 nan 0.000 0.447 39 F N 0.684 120.645 119.950 0.019 0.000 2.102 39 F HA -0.150 4.377 4.527 -0.001 0.000 0.298 39 F C 1.864 177.685 175.800 0.036 0.000 1.105 39 F CA 1.792 59.822 58.000 0.051 0.000 1.239 39 F CB -0.563 38.532 39.000 0.160 0.000 0.991 39 F HN 0.142 nan 8.300 nan 0.000 0.474 40 L N 0.252 121.287 121.223 -0.314 0.000 2.042 40 L HA -0.232 4.108 4.340 -0.001 0.000 0.210 40 L C 2.603 179.299 176.870 -0.291 0.000 1.076 40 L CA 1.990 56.582 54.840 -0.412 0.000 0.749 40 L CB -0.899 41.098 42.059 -0.103 0.000 0.893 40 L HN 0.311 nan 8.230 nan 0.000 0.432 41 E N 0.184 120.277 120.200 -0.177 0.000 2.031 41 E HA -0.258 4.092 4.350 -0.001 0.000 0.193 41 E C 2.288 178.777 176.600 -0.185 0.000 0.994 41 E CA 1.125 57.442 56.400 -0.138 0.000 0.800 41 E CB 0.115 29.756 29.700 -0.098 0.000 0.752 41 E HN 0.133 nan 8.360 nan 0.000 0.447 42 K N 0.777 121.014 120.400 -0.272 0.000 2.032 42 K HA -0.165 4.155 4.320 -0.001 0.000 0.209 42 K C 2.333 178.711 176.600 -0.370 0.000 1.048 42 K CA 1.244 57.290 56.287 -0.402 0.000 0.927 42 K CB -1.054 31.051 32.500 -0.659 0.000 0.712 42 K HN 0.337 nan 8.250 nan 0.000 0.441 43 C N 0.482 119.540 119.300 -0.402 0.000 2.413 43 C HA -0.083 4.377 4.460 -0.001 0.000 0.276 43 C C 3.048 177.939 174.990 -0.166 0.000 1.248 43 C CA 1.861 60.720 59.018 -0.264 0.000 1.742 43 C CB -1.035 26.340 27.740 -0.607 0.000 2.017 43 C HN 0.576 nan 8.230 nan 0.000 0.481 44 S N -1.184 114.415 115.700 -0.169 0.000 2.368 44 S HA -0.258 4.211 4.470 -0.001 0.000 0.225 44 S C 1.848 176.399 174.600 -0.081 0.000 1.030 44 S CA 2.020 60.157 58.200 -0.105 0.000 0.999 44 S CB -0.831 62.320 63.200 -0.083 0.000 0.844 44 S HN 0.901 nan 8.310 nan 0.000 0.459 45 H N 0.666 119.646 119.070 -0.151 0.000 2.319 45 H HA -0.087 4.469 4.556 -0.001 0.000 0.299 45 H C 1.670 176.923 175.328 -0.124 0.000 1.092 45 H CA 2.406 58.377 56.048 -0.129 0.000 1.302 45 H CB -0.332 29.348 29.762 -0.136 0.000 1.373 45 H HN 0.391 nan 8.280 nan 0.000 0.497 46 D N -1.077 119.321 120.400 -0.004 0.000 2.103 46 D HA -0.127 4.513 4.640 -0.001 0.000 0.199 46 D C 2.384 178.586 176.300 -0.165 0.000 0.978 46 D CA 2.076 56.053 54.000 -0.039 0.000 0.829 46 D CB -0.710 40.120 40.800 0.050 0.000 0.981 46 D HN 0.620 nan 8.370 nan 0.000 0.464 47 T N -1.008 113.412 114.554 -0.223 0.000 2.833 47 T HA -0.069 4.281 4.350 -0.001 0.000 0.269 47 T C 2.052 176.589 174.700 -0.271 0.000 1.054 47 T CA 1.322 63.209 62.100 -0.355 0.000 1.135 47 T CB -0.409 68.196 68.868 -0.437 0.000 0.869 47 T HN 0.098 nan 8.240 nan 0.000 0.466 48 A N 2.321 125.010 122.820 -0.219 0.000 1.877 48 A HA -0.075 4.244 4.320 -0.001 0.000 0.216 48 A C 2.459 179.924 177.584 -0.200 0.000 1.186 48 A CA 1.690 53.608 52.037 -0.199 0.000 0.620 48 A CB -0.630 18.242 19.000 -0.213 0.000 0.822 48 A HN 0.547 nan 8.150 nan 0.000 0.443 49 K N -0.423 119.839 120.400 -0.229 0.000 2.097 49 K HA -0.074 4.246 4.320 -0.001 0.000 0.206 49 K C 2.311 178.821 176.600 -0.150 0.000 1.049 49 K CA 1.067 57.244 56.287 -0.183 0.000 0.933 49 K CB -0.332 32.066 32.500 -0.171 0.000 0.717 49 K HN 0.454 nan 8.250 nan 0.000 0.442 50 A N 1.373 124.086 122.820 -0.179 0.000 1.908 50 A HA -0.192 4.128 4.320 -0.001 0.000 0.218 50 A C 2.141 179.622 177.584 -0.171 0.000 1.181 50 A CA 1.404 53.327 52.037 -0.189 0.000 0.627 50 A CB -0.369 18.466 19.000 -0.275 0.000 0.818 50 A HN 0.146 nan 8.150 nan 0.000 0.445 51 M N -0.965 118.530 119.600 -0.175 0.000 2.080 51 M HA -0.140 4.339 4.480 -0.001 0.000 0.260 51 M C 2.141 178.391 176.300 -0.085 0.000 1.068 51 M CA 1.475 56.698 55.300 -0.128 0.000 1.109 51 M CB -1.124 31.407 32.600 -0.115 0.000 1.342 51 M HN 0.363 nan 8.290 nan 0.000 0.405 52 I N 1.222 121.741 120.570 -0.086 0.000 2.194 52 I HA -0.332 3.837 4.170 -0.001 0.000 0.246 52 I C 2.044 178.131 176.117 -0.050 0.000 1.093 52 I CA 1.434 62.696 61.300 -0.062 0.000 1.355 52 I CB -0.857 37.100 38.000 -0.071 0.000 1.046 52 I HN 0.331 nan 8.210 nan 0.000 0.413 53 N N -0.033 118.630 118.700 -0.061 0.000 2.171 53 N HA -0.064 4.675 4.740 -0.001 0.000 0.184 53 N C 2.019 177.511 175.510 -0.031 0.000 1.021 53 N CA 1.029 54.051 53.050 -0.046 0.000 0.854 53 N CB -0.465 37.989 38.487 -0.055 0.000 0.994 53 N HN 0.299 nan 8.380 nan 0.000 0.426 54 L N 1.078 122.273 121.223 -0.047 0.000 2.042 54 L HA -0.109 4.231 4.340 -0.001 0.000 0.210 54 L C 2.336 179.217 176.870 0.018 0.000 1.076 54 L CA 1.132 55.958 54.840 -0.024 0.000 0.749 54 L CB -0.173 41.847 42.059 -0.064 0.000 0.893 54 L HN 0.143 nan 8.230 nan 0.000 0.432 55 R N -0.466 120.040 120.500 0.009 0.000 2.159 55 R HA -0.168 4.171 4.340 -0.001 0.000 0.237 55 R C 2.016 178.333 176.300 0.029 0.000 1.131 55 R CA 0.968 57.086 56.100 0.029 0.000 0.982 55 R CB -0.187 30.123 30.300 0.017 0.000 0.868 55 R HN 0.419 nan 8.270 nan 0.000 0.453 56 E N 1.132 121.341 120.200 0.016 0.000 2.107 56 E HA -0.111 4.239 4.350 -0.001 0.000 0.191 56 E C 0.569 177.183 176.600 0.023 0.000 0.982 56 E CA 0.579 56.987 56.400 0.013 0.000 0.809 56 E CB -0.091 29.611 29.700 0.003 0.000 0.756 56 E HN 0.565 nan 8.360 nan 0.000 0.459 57 E N 1.080 121.303 120.200 0.038 0.000 2.390 57 E HA 0.159 4.508 4.350 -0.001 0.000 0.261 57 E C -0.373 176.254 176.600 0.045 0.000 1.076 57 E CA -0.265 56.164 56.400 0.049 0.000 0.905 57 E CB 0.706 30.457 29.700 0.084 0.000 0.984 57 E HN -0.308 nan 8.360 nan 0.000 0.427 58 S N 1.701 117.414 115.700 0.020 0.000 2.573 58 S HA 0.090 4.559 4.470 -0.001 0.000 0.277 58 S C 0.369 174.955 174.600 -0.023 0.000 1.346 58 S CA -0.523 57.672 58.200 -0.008 0.000 1.034 58 S CB 0.181 63.361 63.200 -0.033 0.000 0.879 58 S HN 0.360 nan 8.310 nan 0.000 0.528 59 L N 3.643 124.834 121.223 -0.053 0.000 2.417 59 L HA 0.363 4.703 4.340 -0.001 0.000 0.268 59 L C -1.588 175.112 176.870 -0.283 0.000 1.158 59 L CA -1.618 53.142 54.840 -0.134 0.000 0.819 59 L CB -0.164 41.873 42.059 -0.037 0.000 1.112 59 L HN 0.456 nan 8.230 nan 0.000 0.458 60 P HA 0.139 nan 4.420 nan 0.000 0.278 60 P C -0.026 176.979 177.300 -0.492 0.000 1.258 60 P CA -0.638 62.104 63.100 -0.596 0.000 0.811 60 P CB 0.830 31.938 31.700 -0.988 0.000 1.063 61 E N 0.372 120.335 120.200 -0.395 0.000 2.106 61 E HA -0.150 4.200 4.350 -0.001 0.000 0.192 61 E C -0.309 175.945 176.600 -0.577 0.000 0.984 61 E CA 1.235 57.353 56.400 -0.470 0.000 0.806 61 E CB -0.444 28.954 29.700 -0.505 0.000 0.750 61 E HN 0.464 nan 8.360 nan 0.000 0.458 62 Y N -0.628 119.536 120.300 -0.227 0.000 2.446 62 Y HA 0.418 4.968 4.550 -0.001 0.000 0.345 62 Y C -0.740 174.970 175.900 -0.316 0.000 0.984 62 Y CA -1.317 56.703 58.100 -0.135 0.000 1.058 62 Y CB 1.427 39.854 38.460 -0.054 0.000 1.220 62 Y HN -0.148 nan 8.280 nan 0.000 0.455 63 F N 3.774 123.770 119.950 0.077 0.000 2.332 63 F HA 0.363 4.889 4.527 -0.001 0.000 0.368 63 F C -0.435 175.543 175.800 0.297 0.000 1.110 63 F CA -0.547 57.475 58.000 0.036 0.000 1.087 63 F CB 0.660 39.584 39.000 -0.126 0.000 1.235 63 F HN 0.542 nan 8.300 nan 0.000 0.470 64 D N -1.064 119.633 120.400 0.494 0.000 2.664 64 D HA 0.169 4.809 4.640 -0.001 0.000 0.292 64 D C 0.808 177.348 176.300 0.400 0.000 1.214 64 D CA -0.496 53.736 54.000 0.386 0.000 0.932 64 D CB 0.390 41.310 40.800 0.201 0.000 1.420 64 D HN 0.258 nan 8.370 nan 0.000 0.471 65 T N -2.895 111.786 114.554 0.211 0.000 2.881 65 T HA -0.088 4.262 4.350 -0.001 0.000 0.270 65 T C 1.953 176.767 174.700 0.191 0.000 1.068 65 T CA 1.647 63.835 62.100 0.146 0.000 1.131 65 T CB -0.747 68.151 68.868 0.050 0.000 0.871 65 T HN 0.592 nan 8.240 nan 0.000 0.479 66 A N 0.794 123.722 122.820 0.181 0.000 1.892 66 A HA -0.121 4.198 4.320 -0.001 0.000 0.218 66 A C 2.192 179.936 177.584 0.267 0.000 1.188 66 A CA 1.894 54.035 52.037 0.173 0.000 0.631 66 A CB -1.306 17.770 19.000 0.127 0.000 0.822 66 A HN 0.641 nan 8.150 nan 0.000 0.447 67 Y N -0.218 120.202 120.300 0.199 0.000 2.263 67 Y HA -0.030 4.520 4.550 -0.001 0.000 0.292 67 Y C 2.028 178.157 175.900 0.381 0.000 1.130 67 Y CA 1.169 59.406 58.100 0.229 0.000 1.179 67 Y CB -0.296 38.224 38.460 0.100 0.000 0.998 67 Y HN 0.245 nan 8.280 nan 0.000 0.532 68 L N -0.985 120.504 121.223 0.444 0.000 2.013 68 L HA -0.331 4.008 4.340 -0.001 0.000 0.212 68 L C 2.287 179.335 176.870 0.297 0.000 1.073 68 L CA 2.102 57.149 54.840 0.344 0.000 0.753 68 L CB -0.732 41.444 42.059 0.195 0.000 0.890 68 L HN 0.401 nan 8.230 nan 0.000 0.432 69 C N -1.353 118.137 119.300 0.317 0.000 2.440 69 C HA -0.165 4.295 4.460 -0.001 0.000 0.278 69 C C 2.594 177.687 174.990 0.173 0.000 1.295 69 C CA 0.812 60.015 59.018 0.308 0.000 1.738 69 C CB -1.195 26.665 27.740 0.200 0.000 1.987 69 C HN 0.660 nan 8.230 nan 0.000 0.492 70 H N 1.017 120.114 119.070 0.045 0.000 2.319 70 H HA -0.102 4.454 4.556 -0.001 0.000 0.299 70 H C 1.911 177.193 175.328 -0.076 0.000 1.092 70 H CA 1.972 58.011 56.048 -0.015 0.000 1.302 70 H CB -0.361 29.396 29.762 -0.008 0.000 1.373 70 H HN 0.434 nan 8.280 nan 0.000 0.497 71 I N -0.201 120.230 120.570 -0.232 0.000 2.163 71 I HA -0.340 3.829 4.170 -0.001 0.000 0.243 71 I C 2.630 178.626 176.117 -0.202 0.000 1.085 71 I CA 1.680 62.812 61.300 -0.280 0.000 1.347 71 I CB -0.537 37.336 38.000 -0.212 0.000 1.044 71 I HN 0.476 nan 8.210 nan 0.000 0.408 72 H N 0.857 119.799 119.070 -0.213 0.000 2.293 72 H HA -0.201 4.354 4.556 -0.001 0.000 0.300 72 H C 2.223 177.521 175.328 -0.051 0.000 1.082 72 H CA 1.784 57.713 56.048 -0.199 0.000 1.308 72 H CB -0.059 29.342 29.762 -0.601 0.000 1.375 72 H HN 0.313 nan 8.280 nan 0.000 0.495 73 Q N 0.465 120.314 119.800 0.081 0.000 2.077 73 Q HA -0.169 4.171 4.340 -0.001 0.000 0.206 73 Q C 2.116 178.061 176.000 -0.091 0.000 0.989 73 Q CA 1.502 57.327 55.803 0.038 0.000 0.853 73 Q CB 0.040 28.784 28.738 0.010 0.000 0.907 73 Q HN 0.546 nan 8.270 nan 0.000 0.418 74 Q N -0.116 119.539 119.800 -0.241 0.000 2.123 74 Q HA -0.006 4.334 4.340 -0.001 0.000 0.199 74 Q C 2.319 178.153 176.000 -0.276 0.000 0.966 74 Q CA 0.656 56.296 55.803 -0.272 0.000 0.845 74 Q CB -0.073 28.428 28.738 -0.395 0.000 0.907 74 Q HN 0.420 nan 8.270 nan 0.000 0.439 75 L N -1.143 119.859 121.223 -0.368 0.000 2.156 75 L HA -0.068 4.272 4.340 -0.001 0.000 0.208 75 L C 0.917 177.320 176.870 -0.779 0.000 1.095 75 L CA 0.849 55.322 54.840 -0.611 0.000 0.770 75 L CB -0.036 41.526 42.059 -0.829 0.000 0.914 75 L HN 0.093 nan 8.230 nan 0.000 0.439 76 F N -0.885 118.892 119.950 -0.289 0.000 2.764 76 F HA 0.119 4.646 4.527 -0.001 0.000 0.310 76 F C 1.752 177.414 175.800 -0.229 0.000 1.124 76 F CA -0.539 57.288 58.000 -0.288 0.000 1.252 76 F CB -0.067 38.752 39.000 -0.301 0.000 1.010 76 F HN -0.072 nan 8.300 nan 0.000 0.518 77 K N -0.453 119.911 120.400 -0.060 0.000 2.103 77 K HA -0.145 4.174 4.320 -0.001 0.000 0.207 77 K C 0.985 177.539 176.600 -0.077 0.000 1.048 77 K CA 1.844 58.104 56.287 -0.045 0.000 0.930 77 K CB -0.231 32.244 32.500 -0.043 0.000 0.716 77 K HN 0.056 nan 8.250 nan 0.000 0.444 78 N N -0.085 118.552 118.700 -0.105 0.000 2.398 78 N HA 0.020 4.759 4.740 -0.001 0.000 0.188 78 N C 0.561 175.869 175.510 -0.337 0.000 1.122 78 N CA 0.872 53.843 53.050 -0.131 0.000 0.866 78 N CB 0.687 39.159 38.487 -0.025 0.000 0.970 78 N HN 0.342 nan 8.380 nan 0.000 0.462 79 T N -1.004 113.331 114.554 -0.364 0.000 3.114 79 T HA 0.285 4.635 4.350 -0.001 0.000 0.240 79 T C 0.276 174.582 174.700 -0.656 0.000 0.983 79 T CA 0.218 61.936 62.100 -0.636 0.000 1.151 79 T CB 0.339 68.889 68.868 -0.530 0.000 0.974 79 T HN -0.046 nan 8.240 nan 0.000 0.442 80 F N 1.648 121.424 119.950 -0.291 0.000 2.469 80 F HA 0.420 4.947 4.527 -0.001 0.000 0.332 80 F C 1.319 176.849 175.800 -0.451 0.000 1.103 80 F CA -0.988 56.668 58.000 -0.573 0.000 0.979 80 F CB 1.831 40.007 39.000 -1.373 0.000 1.137 80 F HN -0.017 nan 8.300 nan 0.000 0.463 81 E N 2.575 122.717 120.200 -0.097 0.000 2.150 81 E HA -0.156 4.194 4.350 -0.001 0.000 0.193 81 E C 1.020 177.531 176.600 -0.147 0.000 0.985 81 E CA 1.109 57.530 56.400 0.035 0.000 0.814 81 E CB 0.028 29.916 29.700 0.313 0.000 0.752 81 E HN 0.694 nan 8.360 nan 0.000 0.466 82 W N -0.383 120.618 121.300 -0.498 0.000 3.305 82 W HA 0.588 5.248 4.660 -0.001 0.000 0.392 82 W C 1.131 177.617 176.519 -0.055 0.000 1.121 82 W CA 0.063 56.876 57.345 -0.888 0.000 1.909 82 W CB -0.491 28.088 29.460 -1.469 0.000 1.065 82 W HN -0.100 nan 8.180 nan 0.000 0.714 83 A N 2.579 125.390 122.820 -0.015 0.000 1.896 83 A HA -0.186 4.134 4.320 -0.001 0.000 0.220 83 A C 2.304 180.112 177.584 0.374 0.000 1.206 83 A CA 2.785 54.920 52.037 0.164 0.000 0.647 83 A CB -1.478 17.596 19.000 0.124 0.000 0.828 83 A HN 0.434 nan 8.150 nan 0.000 0.455 84 G N -2.816 106.112 108.800 0.213 0.000 2.744 84 G HA2 0.228 4.188 3.960 -0.001 0.000 0.211 84 G HA3 0.228 4.188 3.960 -0.001 0.000 0.211 84 G C 0.268 175.140 174.900 -0.047 0.000 1.143 84 G CA 0.149 45.266 45.100 0.027 0.000 0.788 84 G HN 0.479 nan 8.290 nan 0.000 0.534 85 Y N -0.221 120.182 120.300 0.171 0.000 2.361 85 Y HA 0.512 5.061 4.550 -0.001 0.000 0.332 85 Y C 0.709 176.605 175.900 -0.007 0.000 1.101 85 Y CA -1.074 57.072 58.100 0.077 0.000 1.137 85 Y CB 1.368 39.857 38.460 0.048 0.000 1.207 85 Y HN -0.184 nan 8.280 nan 0.000 0.463 86 L N 3.445 124.629 121.223 -0.065 0.000 2.453 86 L HA 0.293 4.632 4.340 -0.001 0.000 0.261 86 L C 1.649 178.364 176.870 -0.258 0.000 1.179 86 L CA -0.383 54.258 54.840 -0.333 0.000 0.813 86 L CB 0.752 42.600 42.059 -0.352 0.000 1.110 86 L HN 0.743 nan 8.230 nan 0.000 0.466 87 R N 0.921 121.266 120.500 -0.259 0.000 2.276 87 R HA -0.088 4.251 4.340 -0.001 0.000 0.203 87 R C 1.522 177.773 176.300 -0.081 0.000 1.017 87 R CA 0.945 56.923 56.100 -0.204 0.000 1.010 87 R CB -0.332 29.812 30.300 -0.260 0.000 0.900 87 R HN 0.824 nan 8.270 nan 0.000 0.469 88 H N 0.013 119.016 119.070 -0.112 0.000 2.525 88 H HA 0.171 4.727 4.556 -0.001 0.000 0.275 88 H C 0.327 175.630 175.328 -0.041 0.000 0.984 88 H CA -0.360 55.645 56.048 -0.072 0.000 1.264 88 H CB 0.119 29.835 29.762 -0.077 0.000 1.432 88 H HN 0.042 nan 8.280 nan 0.000 0.549 89 I N 4.652 124.936 120.570 -0.476 0.000 2.436 89 I HA 0.146 4.315 4.170 -0.001 0.000 0.289 89 I C -2.175 173.870 176.117 -0.121 0.000 1.083 89 I CA -2.285 58.856 61.300 -0.264 0.000 1.372 89 I CB 0.654 38.536 38.000 -0.196 0.000 1.408 89 I HN 0.010 nan 8.210 nan 0.000 0.516 90 P HA 0.107 nan 4.420 nan 0.000 0.268 90 P C -0.810 176.418 177.300 -0.121 0.000 1.204 90 P CA 0.081 63.119 63.100 -0.103 0.000 0.768 90 P CB 0.310 31.952 31.700 -0.097 0.000 0.842 91 F N 2.389 122.131 119.950 -0.348 0.000 2.477 91 F HA 0.367 4.893 4.527 -0.001 0.000 0.335 91 F C -0.412 175.121 175.800 -0.446 0.000 1.130 91 F CA -0.312 57.415 58.000 -0.455 0.000 0.948 91 F CB 1.299 39.968 39.000 -0.553 0.000 1.154 91 F HN 0.065 nan 8.300 nan 0.000 0.439 92 T N 7.141 121.107 114.554 -0.979 0.000 2.728 92 T HA 0.326 4.676 4.350 -0.001 0.000 0.296 92 T C -0.164 174.070 174.700 -0.776 0.000 0.940 92 T CA -0.042 61.669 62.100 -0.649 0.000 1.013 92 T CB -0.079 68.526 68.868 -0.439 0.000 0.912 92 T HN 0.304 nan 8.240 nan 0.000 0.484 93 F N 1.239 121.028 119.950 -0.267 0.000 2.485 93 F HA 0.347 4.873 4.527 -0.001 0.000 0.327 93 F C 1.823 177.568 175.800 -0.092 0.000 1.203 93 F CA -0.537 57.440 58.000 -0.039 0.000 1.295 93 F CB 0.367 39.407 39.000 0.067 0.000 1.191 93 F HN 0.633 nan 8.300 nan 0.000 0.588 94 A N 0.681 123.625 122.820 0.206 0.000 2.019 94 A HA -0.204 4.115 4.320 -0.001 0.000 0.219 94 A C 1.766 179.398 177.584 0.080 0.000 1.164 94 A CA 1.687 53.783 52.037 0.099 0.000 0.644 94 A CB -1.036 18.032 19.000 0.114 0.000 0.805 94 A HN 0.832 nan 8.150 nan 0.000 0.449 95 D N -2.120 118.348 120.400 0.114 0.000 2.350 95 D HA 0.199 4.839 4.640 -0.001 0.000 0.216 95 D C 1.280 177.587 176.300 0.013 0.000 0.968 95 D CA 1.415 55.446 54.000 0.052 0.000 0.894 95 D CB -0.471 40.345 40.800 0.027 0.000 0.909 95 D HN 0.807 nan 8.370 nan 0.000 0.520 96 G N -0.604 108.201 108.800 0.008 0.000 2.259 96 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.217 96 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.217 96 G C 0.543 175.389 174.900 -0.091 0.000 1.001 96 G CA 0.281 45.355 45.100 -0.044 0.000 0.627 96 G HN 0.824 nan 8.290 nan 0.000 0.501 97 T N -0.163 114.327 114.554 -0.108 0.000 2.868 97 T HA 0.576 4.926 4.350 -0.001 0.000 0.292 97 T C 0.286 174.903 174.700 -0.139 0.000 1.028 97 T CA 0.906 62.839 62.100 -0.279 0.000 1.059 97 T CB 1.888 70.448 68.868 -0.514 0.000 0.991 97 T HN 1.513 nan 8.240 nan 0.000 0.531 98 T N -1.151 113.259 114.554 -0.240 0.000 2.876 98 T HA 0.721 5.071 4.350 -0.001 0.000 0.289 98 T C -0.695 173.958 174.700 -0.079 0.000 1.014 98 T CA -0.641 61.381 62.100 -0.131 0.000 0.986 98 T CB 1.327 70.089 68.868 -0.177 0.000 1.021 98 T HN 1.218 nan 8.240 nan 0.000 0.458 99 A N 1.945 124.679 122.820 -0.144 0.000 2.454 99 A HA 1.058 5.377 4.320 -0.001 0.000 0.302 99 A C -0.478 176.836 177.584 -0.451 0.000 1.079 99 A CA -0.591 51.229 52.037 -0.361 0.000 0.731 99 A CB 1.517 20.061 19.000 -0.761 0.000 1.299 99 A HN 1.963 nan 8.150 nan 0.000 0.413 100 A N 0.729 123.370 122.820 -0.298 0.000 2.594 100 A HA 0.704 5.024 4.320 -0.001 0.000 0.296 100 A C -1.055 176.586 177.584 0.095 0.000 1.056 100 A CA 0.014 52.022 52.037 -0.049 0.000 0.693 100 A CB 0.999 19.964 19.000 -0.059 0.000 1.278 100 A HN 1.590 nan 8.150 nan 0.000 0.408 101 M N 3.605 123.271 119.600 0.111 0.000 2.353 101 M HA 0.316 4.796 4.480 -0.001 0.000 0.218 101 M C -2.107 174.186 176.300 -0.011 0.000 1.044 101 M CA -1.791 53.529 55.300 0.034 0.000 0.615 101 M CB 1.386 33.978 32.600 -0.013 0.000 1.531 101 M HN 0.486 nan 8.290 nan 0.000 0.378 102 P HA -0.157 nan 4.420 nan 0.000 0.215 102 P C -0.145 177.146 177.300 -0.014 0.000 1.153 102 P CA 1.333 64.438 63.100 0.008 0.000 0.853 102 P CB 0.134 31.839 31.700 0.007 0.000 0.788 103 E N -1.278 118.911 120.200 -0.018 0.000 2.133 103 E HA 0.263 4.612 4.350 -0.001 0.000 0.274 103 E C 0.728 177.317 176.600 -0.020 0.000 0.930 103 E CA -0.440 55.952 56.400 -0.012 0.000 0.770 103 E CB 1.050 30.740 29.700 -0.017 0.000 1.104 103 E HN -0.218 nan 8.360 nan 0.000 0.403 104 M N 3.488 123.087 119.600 -0.002 0.000 2.236 104 M HA 0.080 4.559 4.480 -0.001 0.000 0.266 104 M C -0.512 175.791 176.300 0.005 0.000 1.070 104 M CA 0.973 56.254 55.300 -0.032 0.000 1.137 104 M CB 0.217 32.738 32.600 -0.132 0.000 1.378 104 M HN 0.432 nan 8.290 nan 0.000 0.426 105 K N 1.576 121.996 120.400 0.033 0.000 5.407 105 K HA -0.071 4.249 4.320 -0.001 0.000 0.880 105 K C -1.484 175.090 176.600 -0.043 0.000 1.791 105 K CA 0.428 56.702 56.287 -0.022 0.000 1.529 105 K CB -0.440 32.039 32.500 -0.035 0.000 2.555 105 K HN 0.331 nan 8.250 nan 0.000 0.247 106 R N 0.983 121.413 120.500 -0.116 0.000 2.856 106 R HA 0.543 4.882 4.340 -0.001 0.000 0.258 106 R C 0.153 176.281 176.300 -0.286 0.000 1.066 106 R CA -0.752 55.207 56.100 -0.235 0.000 1.045 106 R CB 1.130 31.236 30.300 -0.324 0.000 1.178 106 R HN 0.614 nan 8.270 nan 0.000 0.499 107 T N -0.453 113.823 114.554 -0.464 0.000 2.926 107 T HA 0.094 4.444 4.350 -0.001 0.000 0.307 107 T C 1.706 176.078 174.700 -0.547 0.000 1.059 107 T CA 0.528 62.298 62.100 -0.549 0.000 1.122 107 T CB 0.663 68.984 68.868 -0.911 0.000 0.972 107 T HN 0.598 nan 8.240 nan 0.000 0.545 108 G N 3.642 112.264 108.800 -0.297 0.000 2.503 108 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.221 108 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.221 108 G C 1.464 176.307 174.900 -0.095 0.000 1.131 108 G CA 1.100 46.115 45.100 -0.140 0.000 0.756 108 G HN 0.973 nan 8.290 nan 0.000 0.572 109 W N 0.700 121.979 121.300 -0.035 0.000 2.678 109 W HA 0.339 4.999 4.660 -0.001 0.000 0.256 109 W C 0.518 177.007 176.519 -0.050 0.000 1.280 109 W CA -0.227 57.096 57.345 -0.037 0.000 1.345 109 W CB -0.291 29.152 29.460 -0.029 0.000 1.118 109 W HN 0.035 nan 8.180 nan 0.000 0.629 110 K N 1.904 122.069 120.400 -0.392 0.000 2.107 110 K HA 0.036 4.356 4.320 -0.001 0.000 0.251 110 K C 0.461 176.934 176.600 -0.211 0.000 1.012 110 K CA -0.591 55.505 56.287 -0.318 0.000 0.920 110 K CB 0.448 32.601 32.500 -0.579 0.000 1.033 110 K HN -0.241 nan 8.250 nan 0.000 0.478 111 N N 1.095 119.680 118.700 -0.191 0.000 2.475 111 N HA 0.014 4.754 4.740 -0.001 0.000 0.267 111 N C -1.175 174.160 175.510 -0.292 0.000 1.169 111 N CA -0.044 52.892 53.050 -0.190 0.000 0.947 111 N CB 0.879 39.268 38.487 -0.163 0.000 1.061 111 N HN 0.562 nan 8.380 nan 0.000 0.466 112 A N 5.092 127.786 122.820 -0.210 0.000 2.404 112 A HA 0.270 4.590 4.320 -0.001 0.000 0.273 112 A C 0.154 177.628 177.584 -0.183 0.000 1.144 112 A CA -0.422 51.498 52.037 -0.195 0.000 0.806 112 A CB -0.404 18.535 19.000 -0.101 0.000 1.080 112 A HN 0.692 nan 8.150 nan 0.000 0.509 113 F N 1.495 121.380 119.950 -0.108 0.000 2.657 113 F HA 0.165 4.691 4.527 -0.001 0.000 0.347 113 F C 1.547 177.302 175.800 -0.076 0.000 1.180 113 F CA 0.742 58.687 58.000 -0.092 0.000 1.383 113 F CB 0.599 39.527 39.000 -0.120 0.000 1.077 113 F HN 0.750 nan 8.300 nan 0.000 0.622 114 A N 2.358 125.275 122.820 0.162 0.000 2.520 114 A HA 0.379 4.699 4.320 -0.001 0.000 0.235 114 A C -0.589 177.004 177.584 0.015 0.000 1.065 114 A CA -0.192 51.868 52.037 0.038 0.000 0.764 114 A CB -0.175 18.820 19.000 -0.009 0.000 1.002 114 A HN 0.532 nan 8.150 nan 0.000 0.502 115 I N 2.036 122.593 120.570 -0.022 0.000 2.355 115 I HA 0.517 4.687 4.170 -0.001 0.000 0.288 115 I C 1.215 177.296 176.117 -0.059 0.000 0.999 115 I CA 1.006 62.288 61.300 -0.030 0.000 1.163 115 I CB 0.877 38.863 38.000 -0.024 0.000 1.316 115 I HN 1.140 nan 8.210 nan 0.000 0.454 116 G N 4.975 113.740 108.800 -0.058 0.000 2.698 116 G HA2 -0.375 3.585 3.960 -0.001 0.000 0.337 116 G HA3 -0.375 3.585 3.960 -0.001 0.000 0.337 116 G C 1.017 175.810 174.900 -0.178 0.000 1.196 116 G CA 0.789 45.851 45.100 -0.062 0.000 0.965 116 G HN 0.540 nan 8.290 nan 0.000 0.550 117 D N 1.428 121.756 120.400 -0.120 0.000 2.221 117 D HA -0.031 4.608 4.640 -0.001 0.000 0.204 117 D C 2.313 178.509 176.300 -0.172 0.000 0.982 117 D CA 1.440 55.357 54.000 -0.139 0.000 0.857 117 D CB -0.275 40.483 40.800 -0.069 0.000 0.934 117 D HN 0.764 nan 8.370 nan 0.000 0.475 118 E N 0.281 120.395 120.200 -0.143 0.000 2.204 118 E HA -0.099 4.250 4.350 -0.001 0.000 0.195 118 E C 2.266 178.768 176.600 -0.164 0.000 0.990 118 E CA 0.268 56.595 56.400 -0.121 0.000 0.821 118 E CB 0.060 29.713 29.700 -0.078 0.000 0.750 118 E HN 0.362 nan 8.360 nan 0.000 0.477 119 I N 0.881 121.290 120.570 -0.269 0.000 2.142 119 I HA -0.318 3.852 4.170 -0.001 0.000 0.240 119 I C 2.763 178.694 176.117 -0.310 0.000 1.078 119 I CA 1.342 62.454 61.300 -0.313 0.000 1.343 119 I CB -0.241 37.493 38.000 -0.442 0.000 1.046 119 I HN 0.107 nan 8.210 nan 0.000 0.405 120 Q N 1.023 120.564 119.800 -0.432 0.000 2.079 120 Q HA -0.225 4.114 4.340 -0.001 0.000 0.200 120 Q C 2.067 177.999 176.000 -0.113 0.000 0.974 120 Q CA 1.581 57.258 55.803 -0.210 0.000 0.840 120 Q CB 0.061 28.716 28.738 -0.139 0.000 0.898 120 Q HN 0.447 nan 8.270 nan 0.000 0.430 121 E N -0.784 119.346 120.200 -0.116 0.000 2.118 121 E HA -0.180 4.169 4.350 -0.001 0.000 0.195 121 E C 1.813 178.381 176.600 -0.055 0.000 0.992 121 E CA 0.959 57.318 56.400 -0.069 0.000 0.804 121 E CB -0.204 29.457 29.700 -0.064 0.000 0.741 121 E HN 0.572 nan 8.360 nan 0.000 0.458 122 G N 0.843 109.601 108.800 -0.070 0.000 2.403 122 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.216 122 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.216 122 G C 1.553 176.428 174.900 -0.040 0.000 1.154 122 G CA 0.179 45.249 45.100 -0.049 0.000 0.784 122 G HN 0.074 nan 8.290 nan 0.000 0.538 123 L N -0.102 121.086 121.223 -0.058 0.000 2.093 123 L HA -0.099 4.240 4.340 -0.001 0.000 0.208 123 L C 3.108 179.970 176.870 -0.013 0.000 1.085 123 L CA 0.988 55.803 54.840 -0.042 0.000 0.755 123 L CB -0.378 41.649 42.059 -0.054 0.000 0.904 123 L HN 0.259 nan 8.230 nan 0.000 0.435 124 Q N -0.224 119.567 119.800 -0.015 0.000 2.030 124 Q HA -0.235 4.104 4.340 -0.001 0.000 0.204 124 Q C 2.380 178.384 176.000 0.007 0.000 0.986 124 Q CA 1.683 57.484 55.803 -0.003 0.000 0.843 124 Q CB -0.113 28.619 28.738 -0.010 0.000 0.904 124 Q HN 0.368 nan 8.270 nan 0.000 0.420 125 R N 0.200 120.702 120.500 0.003 0.000 2.120 125 R HA -0.117 4.222 4.340 -0.001 0.000 0.234 125 R C 2.243 178.562 176.300 0.032 0.000 1.123 125 R CA 1.005 57.114 56.100 0.015 0.000 0.975 125 R CB -0.242 30.063 30.300 0.008 0.000 0.866 125 R HN 0.233 nan 8.270 nan 0.000 0.446 126 L N 0.309 121.551 121.223 0.031 0.000 2.046 126 L HA -0.224 4.115 4.340 -0.001 0.000 0.208 126 L C 1.611 178.531 176.870 0.084 0.000 1.077 126 L CA 1.250 56.122 54.840 0.054 0.000 0.747 126 L CB -0.379 41.696 42.059 0.026 0.000 0.896 126 L HN 0.165 nan 8.230 nan 0.000 0.432 127 D N -0.832 119.611 120.400 0.071 0.000 2.103 127 D HA -0.190 4.449 4.640 -0.001 0.000 0.199 127 D C 2.075 178.418 176.300 0.071 0.000 0.978 127 D CA 0.827 54.879 54.000 0.087 0.000 0.829 127 D CB -0.155 40.677 40.800 0.054 0.000 0.981 127 D HN 0.158 nan 8.370 nan 0.000 0.464 128 Q N 0.581 120.409 119.800 0.047 0.000 2.029 128 Q HA -0.187 4.152 4.340 -0.001 0.000 0.209 128 Q C 2.075 178.108 176.000 0.056 0.000 0.999 128 Q CA 3.147 58.973 55.803 0.039 0.000 0.857 128 Q CB -0.855 27.899 28.738 0.027 0.000 0.926 128 Q HN 0.407 nan 8.270 nan 0.000 0.415 129 T N -1.678 112.915 114.554 0.064 0.000 2.867 129 T HA -0.078 4.271 4.350 -0.001 0.000 0.268 129 T C 1.944 176.701 174.700 0.095 0.000 1.057 129 T CA 1.214 63.357 62.100 0.071 0.000 1.136 129 T CB -0.412 68.496 68.868 0.066 0.000 0.874 129 T HN 0.276 nan 8.240 nan 0.000 0.466 130 L N 0.924 122.220 121.223 0.121 0.000 2.027 130 L HA 0.036 4.375 4.340 -0.001 0.000 0.206 130 L C 3.352 180.319 176.870 0.161 0.000 1.074 130 L CA 1.353 56.288 54.840 0.158 0.000 0.745 130 L CB -0.774 41.415 42.059 0.217 0.000 0.898 130 L HN 0.397 nan 8.230 nan 0.000 0.433 131 A N -0.297 122.611 122.820 0.146 0.000 1.933 131 A HA -0.237 4.082 4.320 -0.001 0.000 0.218 131 A C 2.099 179.755 177.584 0.120 0.000 1.175 131 A CA 1.737 53.861 52.037 0.145 0.000 0.628 131 A CB -0.458 18.586 19.000 0.074 0.000 0.814 131 A HN 0.472 nan 8.150 nan 0.000 0.444 132 E N -0.477 119.777 120.200 0.091 0.000 2.204 132 E HA -0.094 4.255 4.350 -0.001 0.000 0.194 132 E C 0.901 177.549 176.600 0.080 0.000 0.989 132 E CA 0.928 57.373 56.400 0.075 0.000 0.824 132 E CB -0.017 29.718 29.700 0.059 0.000 0.756 132 E HN 0.536 nan 8.360 nan 0.000 0.477 133 K N 0.775 121.232 120.400 0.094 0.000 2.514 133 K HA 0.114 4.433 4.320 -0.001 0.000 0.207 133 K C -0.470 176.196 176.600 0.110 0.000 1.035 133 K CA -0.188 56.155 56.287 0.094 0.000 1.113 133 K CB 0.505 33.059 32.500 0.089 0.000 0.846 133 K HN -0.024 nan 8.250 nan 0.000 0.491 134 N N 2.575 121.346 118.700 0.118 0.000 2.714 134 N HA -0.208 4.532 4.740 -0.001 0.000 0.252 134 N C -0.889 174.700 175.510 0.132 0.000 1.014 134 N CA 0.871 53.993 53.050 0.121 0.000 0.735 134 N CB -1.644 36.897 38.487 0.090 0.000 0.924 134 N HN 0.388 nan 8.380 nan 0.000 0.540 135 N N -0.759 118.036 118.700 0.159 0.000 2.708 135 N HA -0.247 4.493 4.740 -0.001 0.000 0.249 135 N C 0.099 175.694 175.510 0.141 0.000 1.097 135 N CA 1.206 54.343 53.050 0.145 0.000 0.710 135 N CB -1.460 37.133 38.487 0.176 0.000 1.032 135 N HN 0.731 nan 8.380 nan 0.000 0.551 136 L N -2.450 118.874 121.223 0.169 0.000 3.717 136 L HA -0.369 3.970 4.340 -0.001 0.000 0.414 136 L C 1.632 178.680 176.870 0.296 0.000 1.228 136 L CA 0.882 55.870 54.840 0.246 0.000 0.918 136 L CB -1.872 40.364 42.059 0.295 0.000 1.865 136 L HN 0.424 nan 8.230 nan 0.000 0.922 137 Q N 0.987 120.892 119.800 0.174 0.000 1.922 137 Q HA -0.008 4.331 4.340 -0.001 0.000 0.201 137 Q C 1.718 177.785 176.000 0.112 0.000 0.979 137 Q CA 1.374 57.246 55.803 0.115 0.000 0.841 137 Q CB -0.064 28.711 28.738 0.063 0.000 0.903 137 Q HN 0.644 nan 8.270 nan 0.000 0.431 138 G N 0.962 109.818 108.800 0.094 0.000 3.180 138 G HA2 0.337 4.296 3.960 -0.001 0.000 0.252 138 G HA3 0.337 4.296 3.960 -0.001 0.000 0.252 138 G C -0.762 174.206 174.900 0.114 0.000 0.871 138 G CA 0.100 45.247 45.100 0.079 0.000 1.979 138 G HN -0.093 nan 8.290 nan 0.000 0.624 139 L N 0.189 121.523 121.223 0.184 0.000 2.350 139 L HA 0.547 4.887 4.340 -0.001 0.000 0.260 139 L C 0.687 177.719 176.870 0.269 0.000 1.015 139 L CA -0.762 54.203 54.840 0.208 0.000 0.821 139 L CB 2.072 44.282 42.059 0.251 0.000 1.370 139 L HN 0.193 nan 8.230 nan 0.000 0.416 140 T N -2.690 111.963 114.554 0.165 0.000 2.849 140 T HA 0.362 4.711 4.350 -0.001 0.000 0.284 140 T C 1.226 175.919 174.700 -0.011 0.000 1.004 140 T CA -0.548 61.635 62.100 0.138 0.000 1.021 140 T CB 0.920 69.831 68.868 0.072 0.000 1.013 140 T HN 0.495 nan 8.240 nan 0.000 0.527 141 R N 0.608 121.046 120.500 -0.103 0.000 2.094 141 R HA -0.165 4.175 4.340 -0.001 0.000 0.239 141 R C 2.483 178.762 176.300 -0.035 0.000 1.137 141 R CA 2.225 58.178 56.100 -0.246 0.000 0.943 141 R CB -0.452 29.802 30.300 -0.078 0.000 0.850 141 R HN 0.807 nan 8.270 nan 0.000 0.433 142 E N 0.050 120.249 120.200 -0.002 0.000 2.049 142 E HA -0.258 4.092 4.350 -0.001 0.000 0.198 142 E C 1.981 178.590 176.600 0.015 0.000 1.007 142 E CA 1.524 57.930 56.400 0.011 0.000 0.809 142 E CB -0.061 29.640 29.700 0.001 0.000 0.749 142 E HN 0.225 nan 8.360 nan 0.000 0.450 143 E N 0.416 120.633 120.200 0.028 0.000 2.058 143 E HA -0.206 4.144 4.350 -0.001 0.000 0.194 143 E C 1.703 178.335 176.600 0.052 0.000 0.997 143 E CA 1.161 57.584 56.400 0.039 0.000 0.801 143 E CB -0.342 29.391 29.700 0.056 0.000 0.746 143 E HN 0.256 nan 8.360 nan 0.000 0.450 144 F N 1.157 121.059 119.950 -0.080 0.000 2.051 144 F HA -0.195 4.332 4.527 -0.001 0.000 0.296 144 F C 1.902 177.698 175.800 -0.007 0.000 1.122 144 F CA 1.934 59.895 58.000 -0.066 0.000 1.201 144 F CB -0.597 38.252 39.000 -0.252 0.000 0.978 144 F HN 0.033 nan 8.300 nan 0.000 0.472 145 N N 0.209 118.934 118.700 0.042 0.000 2.094 145 N HA -0.236 4.503 4.740 -0.001 0.000 0.191 145 N C 2.182 177.565 175.510 -0.210 0.000 1.023 145 N CA 1.579 54.625 53.050 -0.007 0.000 0.857 145 N CB -1.030 37.552 38.487 0.158 0.000 1.013 145 N HN 0.384 nan 8.380 nan 0.000 0.426 146 S N 0.607 116.224 115.700 -0.139 0.000 2.370 146 S HA -0.117 4.352 4.470 -0.001 0.000 0.226 146 S C 1.595 176.100 174.600 -0.159 0.000 1.033 146 S CA 1.036 59.152 58.200 -0.140 0.000 1.011 146 S CB 0.004 63.160 63.200 -0.073 0.000 0.852 146 S HN 0.254 nan 8.310 nan 0.000 0.457 147 E N 0.881 120.985 120.200 -0.160 0.000 2.112 147 E HA 0.044 4.394 4.350 -0.001 0.000 0.190 147 E C 2.369 178.883 176.600 -0.143 0.000 0.979 147 E CA 0.983 57.307 56.400 -0.126 0.000 0.814 147 E CB -0.577 29.068 29.700 -0.091 0.000 0.762 147 E HN 0.584 nan 8.360 nan 0.000 0.460 148 A N 1.363 124.002 122.820 -0.303 0.000 1.930 148 A HA -0.112 4.208 4.320 -0.001 0.000 0.217 148 A C 2.298 179.817 177.584 -0.109 0.000 1.175 148 A CA 0.834 52.794 52.037 -0.130 0.000 0.627 148 A CB -0.598 18.189 19.000 -0.354 0.000 0.815 148 A HN 0.134 nan 8.150 nan 0.000 0.443 149 I N -0.352 119.954 120.570 -0.440 0.000 2.226 149 I HA -0.283 3.887 4.170 -0.001 0.000 0.245 149 I C 2.518 178.521 176.117 -0.189 0.000 1.100 149 I CA 1.629 62.570 61.300 -0.599 0.000 1.374 149 I CB -0.427 37.141 38.000 -0.721 0.000 1.057 149 I HN 0.444 nan 8.210 nan 0.000 0.413 150 E N 0.668 120.801 120.200 -0.112 0.000 2.070 150 E HA -0.245 4.105 4.350 -0.001 0.000 0.197 150 E C 2.312 178.946 176.600 0.057 0.000 1.004 150 E CA 1.336 57.723 56.400 -0.022 0.000 0.805 150 E CB -0.169 29.522 29.700 -0.015 0.000 0.744 150 E HN 0.487 nan 8.360 nan 0.000 0.451 151 L N -0.163 121.144 121.223 0.139 0.000 2.093 151 L HA -0.136 4.204 4.340 -0.001 0.000 0.208 151 L C 2.388 179.449 176.870 0.318 0.000 1.085 151 L CA 0.674 55.685 54.840 0.284 0.000 0.755 151 L CB -0.312 42.027 42.059 0.467 0.000 0.904 151 L HN 0.127 nan 8.230 nan 0.000 0.435 152 F N 1.363 121.272 119.950 -0.068 0.000 2.113 152 F HA -0.202 4.325 4.527 -0.001 0.000 0.297 152 F C 2.402 178.151 175.800 -0.084 0.000 1.103 152 F CA 1.577 59.365 58.000 -0.354 0.000 1.248 152 F CB -0.173 38.494 39.000 -0.555 0.000 0.999 152 F HN 0.099 nan 8.300 nan 0.000 0.475 153 N N -0.207 118.560 118.700 0.111 0.000 2.166 153 N HA -0.185 4.554 4.740 -0.001 0.000 0.186 153 N C 2.126 177.639 175.510 0.004 0.000 1.019 153 N CA 1.385 54.471 53.050 0.060 0.000 0.856 153 N CB -0.811 37.712 38.487 0.061 0.000 0.993 153 N HN 0.300 nan 8.380 nan 0.000 0.426 154 S N 0.535 116.248 115.700 0.021 0.000 2.355 154 S HA -0.027 4.442 4.470 -0.001 0.000 0.222 154 S C 1.703 176.305 174.600 0.003 0.000 1.031 154 S CA 0.469 58.682 58.200 0.022 0.000 0.993 154 S CB -0.279 62.947 63.200 0.044 0.000 0.859 154 S HN 0.194 nan 8.310 nan 0.000 0.453 155 L N 2.100 123.317 121.223 -0.011 0.000 2.456 155 L HA 0.133 4.472 4.340 -0.001 0.000 0.224 155 L C 1.564 178.375 176.870 -0.098 0.000 1.148 155 L CA 1.357 56.164 54.840 -0.054 0.000 0.825 155 L CB -0.868 41.180 42.059 -0.019 0.000 0.937 155 L HN 0.238 nan 8.230 nan 0.000 0.450 156 N N -0.976 117.655 118.700 -0.115 0.000 2.290 156 N HA -0.155 4.585 4.740 -0.001 0.000 0.179 156 N C 1.740 177.365 175.510 0.190 0.000 1.016 156 N CA 1.064 54.094 53.050 -0.033 0.000 0.871 156 N CB 0.070 38.508 38.487 -0.081 0.000 0.987 156 N HN 0.572 nan 8.380 nan 0.000 0.431 157 Q N 0.255 120.141 119.800 0.144 0.000 2.137 157 Q HA 0.059 4.398 4.340 -0.001 0.000 0.198 157 Q C -0.059 176.105 176.000 0.273 0.000 0.960 157 Q CA 0.839 56.774 55.803 0.219 0.000 0.847 157 Q CB -0.341 28.438 28.738 0.068 0.000 0.915 157 Q HN 0.242 nan 8.270 nan 0.000 0.448 158 L N 2.159 123.450 121.223 0.113 0.000 2.455 158 L HA 0.117 4.456 4.340 -0.001 0.000 0.272 158 L C 0.450 177.345 176.870 0.043 0.000 1.174 158 L CA 0.133 54.998 54.840 0.042 0.000 0.869 158 L CB 0.326 42.358 42.059 -0.045 0.000 1.130 158 L HN 0.437 nan 8.230 nan 0.000 0.474 159 H N 5.100 124.055 119.070 -0.193 0.000 2.412 159 H HA 0.172 4.727 4.556 -0.001 0.000 0.239 159 H C -1.692 173.456 175.328 -0.301 0.000 1.388 159 H CA -1.716 54.119 56.048 -0.354 0.000 1.148 159 H CB 0.919 30.173 29.762 -0.847 0.000 1.637 159 H HN 0.455 nan 8.280 nan 0.000 0.542 160 P HA -0.214 nan 4.420 nan 0.000 0.218 160 P C 0.107 177.016 177.300 -0.652 0.000 1.154 160 P CA 1.316 64.098 63.100 -0.531 0.000 0.872 160 P CB 0.049 31.267 31.700 -0.803 0.000 0.790 161 F N -1.988 117.778 119.950 -0.306 0.000 2.432 161 F HA 0.443 4.970 4.527 -0.001 0.000 0.329 161 F C 2.043 177.607 175.800 -0.393 0.000 1.076 161 F CA -1.005 56.789 58.000 -0.344 0.000 1.018 161 F CB 0.377 39.189 39.000 -0.312 0.000 1.201 161 F HN -0.376 nan 8.300 nan 0.000 0.489 162 R N 0.811 121.084 120.500 -0.378 0.000 2.120 162 R HA -0.052 4.288 4.340 -0.001 0.000 0.234 162 R C -0.330 175.783 176.300 -0.311 0.000 1.123 162 R CA 1.572 57.306 56.100 -0.610 0.000 0.975 162 R CB -0.179 29.245 30.300 -1.459 0.000 0.866 162 R HN 0.713 nan 8.270 nan 0.000 0.446 163 E N -3.158 116.984 120.200 -0.096 0.000 2.390 163 E HA 0.453 4.803 4.350 -0.001 0.000 0.280 163 E C -0.702 175.923 176.600 0.042 0.000 0.992 163 E CA 0.147 56.547 56.400 -0.001 0.000 0.790 163 E CB 1.498 31.212 29.700 0.023 0.000 1.248 163 E HN 0.165 nan 8.360 nan 0.000 0.447 164 G N 3.224 112.055 108.800 0.052 0.000 2.142 164 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.225 164 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.225 164 G C 0.533 175.486 174.900 0.087 0.000 1.015 164 G CA 0.328 45.486 45.100 0.097 0.000 0.716 164 G HN 0.487 nan 8.290 nan 0.000 0.508 165 N N 0.404 119.117 118.700 0.023 0.000 2.142 165 N HA -0.108 4.631 4.740 -0.001 0.000 0.186 165 N C 2.441 177.963 175.510 0.021 0.000 1.023 165 N CA 1.679 54.727 53.050 -0.003 0.000 0.852 165 N CB -0.362 37.914 38.487 -0.350 0.000 0.998 165 N HN 0.556 nan 8.380 nan 0.000 0.424 166 G N 1.578 110.398 108.800 0.033 0.000 2.402 166 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.216 166 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.216 166 G C 1.725 176.654 174.900 0.049 0.000 1.162 166 G CA 0.273 45.403 45.100 0.050 0.000 0.777 166 G HN 0.254 nan 8.290 nan 0.000 0.539 167 R N 0.011 120.551 120.500 0.065 0.000 2.115 167 R HA -0.041 4.298 4.340 -0.001 0.000 0.226 167 R C 2.990 179.316 176.300 0.045 0.000 1.100 167 R CA 1.662 57.791 56.100 0.048 0.000 0.980 167 R CB -0.471 29.856 30.300 0.046 0.000 0.875 167 R HN 0.557 nan 8.270 nan 0.000 0.445 168 T N -1.923 112.666 114.554 0.058 0.000 2.937 168 T HA -0.132 4.218 4.350 -0.001 0.000 0.260 168 T C 1.916 176.714 174.700 0.163 0.000 1.051 168 T CA 0.700 62.839 62.100 0.065 0.000 1.141 168 T CB 0.029 68.892 68.868 -0.009 0.000 0.879 168 T HN 0.185 nan 8.240 nan 0.000 0.459 169 Q N 0.533 120.420 119.800 0.146 0.000 2.119 169 Q HA -0.048 4.292 4.340 -0.001 0.000 0.201 169 Q C 2.461 178.657 176.000 0.326 0.000 0.972 169 Q CA 1.116 57.041 55.803 0.203 0.000 0.847 169 Q CB -0.009 28.750 28.738 0.035 0.000 0.903 169 Q HN 0.503 nan 8.270 nan 0.000 0.433 170 R N -0.275 120.290 120.500 0.109 0.000 2.161 170 R HA 0.098 4.438 4.340 -0.001 0.000 0.213 170 R C 2.221 178.578 176.300 0.095 0.000 1.055 170 R CA 0.346 56.352 56.100 -0.157 0.000 0.996 170 R CB 0.018 30.043 30.300 -0.458 0.000 0.901 170 R HN 0.280 nan 8.270 nan 0.000 0.456 171 L N -0.080 121.251 121.223 0.181 0.000 2.072 171 L HA -0.118 4.222 4.340 -0.001 0.000 0.205 171 L C 1.915 178.996 176.870 0.352 0.000 1.079 171 L CA 1.195 56.172 54.840 0.228 0.000 0.752 171 L CB -0.193 41.948 42.059 0.136 0.000 0.906 171 L HN 0.170 nan 8.230 nan 0.000 0.436 172 F N 0.206 120.306 119.950 0.251 0.000 2.065 172 F HA -0.345 4.182 4.527 -0.001 0.000 0.298 172 F C 1.994 177.978 175.800 0.307 0.000 1.112 172 F CA 2.078 60.272 58.000 0.323 0.000 1.212 172 F CB -0.352 38.783 39.000 0.225 0.000 0.975 172 F HN -0.028 nan 8.300 nan 0.000 0.476 173 F N 0.477 120.803 119.950 0.627 0.000 2.259 173 F HA -0.076 4.451 4.527 -0.001 0.000 0.298 173 F C 2.467 178.527 175.800 0.435 0.000 1.088 173 F CA 1.491 59.824 58.000 0.556 0.000 1.358 173 F CB -0.688 38.729 39.000 0.694 0.000 1.040 173 F HN 0.052 nan 8.300 nan 0.000 0.505 174 E N 0.456 121.015 120.200 0.599 0.000 2.110 174 E HA -0.223 4.126 4.350 -0.001 0.000 0.193 174 E C 1.727 178.481 176.600 0.257 0.000 0.988 174 E CA 1.660 58.317 56.400 0.428 0.000 0.804 174 E CB -0.193 29.752 29.700 0.408 0.000 0.745 174 E HN 0.512 nan 8.360 nan 0.000 0.458 175 N N 0.242 119.093 118.700 0.252 0.000 2.250 175 N HA -0.093 4.646 4.740 -0.001 0.000 0.181 175 N C 1.895 177.424 175.510 0.031 0.000 1.017 175 N CA 0.350 53.536 53.050 0.227 0.000 0.866 175 N CB -0.035 38.695 38.487 0.404 0.000 0.985 175 N HN 0.145 nan 8.380 nan 0.000 0.429 176 L N 1.650 122.675 121.223 -0.332 0.000 2.043 176 L HA -0.199 4.140 4.340 -0.001 0.000 0.212 176 L C 2.174 178.901 176.870 -0.238 0.000 1.075 176 L CA 1.792 56.064 54.840 -0.947 0.000 0.752 176 L CB -0.960 40.676 42.059 -0.705 0.000 0.891 176 L HN 0.134 nan 8.230 nan 0.000 0.432 177 A N -0.030 122.833 122.820 0.072 0.000 1.873 177 A HA -0.238 4.081 4.320 -0.001 0.000 0.215 177 A C 2.267 179.766 177.584 -0.140 0.000 1.186 177 A CA 1.777 53.789 52.037 -0.042 0.000 0.616 177 A CB -0.426 18.628 19.000 0.090 0.000 0.823 177 A HN 0.467 nan 8.150 nan 0.000 0.442 178 K N -0.226 120.148 120.400 -0.044 0.000 2.063 178 K HA -0.106 4.213 4.320 -0.001 0.000 0.208 178 K C 2.300 178.864 176.600 -0.060 0.000 1.048 178 K CA 1.198 57.459 56.287 -0.043 0.000 0.928 178 K CB -0.360 32.152 32.500 0.020 0.000 0.713 178 K HN 0.450 nan 8.250 nan 0.000 0.442 179 A N 1.493 124.297 122.820 -0.026 0.000 1.877 179 A HA -0.115 4.205 4.320 -0.001 0.000 0.216 179 A C 2.273 179.818 177.584 -0.066 0.000 1.186 179 A CA 1.879 53.916 52.037 0.000 0.000 0.620 179 A CB -0.660 18.419 19.000 0.132 0.000 0.822 179 A HN 0.343 nan 8.150 nan 0.000 0.443 180 A N -1.656 121.094 122.820 -0.116 0.000 2.235 180 A HA 0.396 4.715 4.320 -0.001 0.000 0.208 180 A C 1.670 179.075 177.584 -0.298 0.000 1.172 180 A CA 1.207 53.174 52.037 -0.117 0.000 0.786 180 A CB -1.135 17.844 19.000 -0.035 0.000 0.804 180 A HN 2.014 nan 8.150 nan 0.000 0.479 181 G N -1.013 107.583 108.800 -0.340 0.000 2.171 181 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.238 181 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.238 181 G C -0.089 174.348 174.900 -0.771 0.000 1.039 181 G CA 0.363 45.179 45.100 -0.472 0.000 0.759 181 G HN 0.730 nan 8.290 nan 0.000 0.501 182 H N -1.038 117.849 119.070 -0.306 0.000 2.943 182 H HA 0.550 5.106 4.556 -0.001 0.000 0.323 182 H C -0.149 175.043 175.328 -0.227 0.000 1.296 182 H CA -0.532 55.324 56.048 -0.321 0.000 1.155 182 H CB 1.078 30.481 29.762 -0.597 0.000 1.882 182 H HN 0.363 nan 8.280 nan 0.000 0.553 183 Q N 0.751 120.540 119.800 -0.018 0.000 2.345 183 Q HA 0.570 4.910 4.340 -0.001 0.000 0.268 183 Q C -0.694 175.268 176.000 -0.062 0.000 1.054 183 Q CA -0.709 55.071 55.803 -0.038 0.000 0.835 183 Q CB 2.631 31.343 28.738 -0.043 0.000 1.339 183 Q HN 0.299 nan 8.270 nan 0.000 0.447 184 L N 2.531 123.700 121.223 -0.091 0.000 2.489 184 L HA 0.303 4.643 4.340 -0.001 0.000 0.257 184 L C -0.564 176.115 176.870 -0.318 0.000 1.215 184 L CA -0.270 54.375 54.840 -0.326 0.000 0.915 184 L CB 0.992 42.851 42.059 -0.334 0.000 1.146 184 L HN 0.648 nan 8.230 nan 0.000 0.494 185 N N 1.003 119.549 118.700 -0.258 0.000 2.744 185 N HA 0.080 4.820 4.740 -0.001 0.000 0.290 185 N C 0.916 176.338 175.510 -0.146 0.000 1.206 185 N CA -0.130 52.843 53.050 -0.129 0.000 1.119 185 N CB 0.237 38.674 38.487 -0.082 0.000 1.449 185 N HN 0.366 nan 8.380 nan 0.000 0.514 186 F N 0.361 120.287 119.950 -0.040 0.000 2.269 186 F HA -0.179 4.347 4.527 -0.001 0.000 0.301 186 F C 2.663 178.461 175.800 -0.004 0.000 1.082 186 F CA 0.725 58.700 58.000 -0.041 0.000 1.360 186 F CB -0.211 38.788 39.000 -0.002 0.000 1.041 186 F HN 0.460 nan 8.300 nan 0.000 0.512 187 S N 0.030 115.837 115.700 0.178 0.000 2.440 187 S HA -0.185 4.284 4.470 -0.001 0.000 0.238 187 S C 1.850 176.500 174.600 0.083 0.000 1.010 187 S CA 1.030 59.300 58.200 0.116 0.000 0.972 187 S CB -0.940 62.309 63.200 0.082 0.000 0.774 187 S HN 0.468 nan 8.310 nan 0.000 0.501 188 L N 0.615 121.871 121.223 0.054 0.000 2.395 188 L HA 0.181 4.520 4.340 -0.001 0.000 0.218 188 L C 0.404 177.303 176.870 0.047 0.000 1.130 188 L CA 0.119 54.983 54.840 0.040 0.000 0.826 188 L CB -0.387 41.673 42.059 0.002 0.000 0.941 188 L HN 0.299 nan 8.230 nan 0.000 0.451 189 I N 0.840 121.447 120.570 0.061 0.000 2.441 189 I HA 0.047 4.217 4.170 -0.001 0.000 0.287 189 I C 0.962 177.136 176.117 0.096 0.000 1.049 189 I CA 0.117 61.460 61.300 0.072 0.000 1.381 189 I CB 1.012 39.081 38.000 0.114 0.000 1.409 189 I HN 0.117 nan 8.210 nan 0.000 0.523 190 T N 3.025 117.631 114.554 0.086 0.000 2.828 190 T HA 0.242 4.592 4.350 -0.001 0.000 0.290 190 T C 1.157 175.914 174.700 0.095 0.000 1.019 190 T CA -0.581 61.575 62.100 0.093 0.000 1.031 190 T CB 1.421 70.348 68.868 0.098 0.000 1.001 190 T HN 0.530 nan 8.240 nan 0.000 0.531 191 K N 0.177 120.632 120.400 0.092 0.000 2.032 191 K HA -0.164 4.156 4.320 -0.001 0.000 0.209 191 K C 2.290 178.944 176.600 0.091 0.000 1.048 191 K CA 1.723 58.066 56.287 0.094 0.000 0.927 191 K CB -0.213 32.337 32.500 0.084 0.000 0.712 191 K HN 0.772 nan 8.250 nan 0.000 0.441 192 E N 1.202 121.448 120.200 0.078 0.000 2.085 192 E HA -0.209 4.140 4.350 -0.001 0.000 0.194 192 E C 1.916 178.556 176.600 0.066 0.000 0.994 192 E CA 1.478 57.918 56.400 0.067 0.000 0.801 192 E CB -0.043 29.688 29.700 0.052 0.000 0.743 192 E HN 0.139 nan 8.360 nan 0.000 0.453 193 R N -0.820 119.718 120.500 0.063 0.000 2.081 193 R HA -0.085 4.254 4.340 -0.001 0.000 0.235 193 R C 2.232 178.581 176.300 0.082 0.000 1.131 193 R CA 1.603 57.734 56.100 0.052 0.000 0.960 193 R CB -0.154 30.163 30.300 0.028 0.000 0.856 193 R HN 0.258 nan 8.270 nan 0.000 0.436 194 M N 0.023 119.691 119.600 0.113 0.000 2.175 194 M HA -0.177 4.303 4.480 -0.001 0.000 0.264 194 M C 2.234 178.624 176.300 0.151 0.000 1.063 194 M CA 1.492 56.886 55.300 0.157 0.000 1.119 194 M CB -0.438 32.272 32.600 0.183 0.000 1.377 194 M HN 0.301 nan 8.290 nan 0.000 0.415 195 M N -0.490 119.183 119.600 0.121 0.000 2.117 195 M HA -0.179 4.301 4.480 -0.001 0.000 0.262 195 M C 1.870 178.227 176.300 0.095 0.000 1.065 195 M CA 1.406 56.771 55.300 0.109 0.000 1.114 195 M CB 0.003 32.660 32.600 0.096 0.000 1.361 195 M HN 0.020 nan 8.290 nan 0.000 0.408 196 V N 0.137 120.101 119.914 0.083 0.000 2.379 196 V HA -0.189 3.931 4.120 -0.001 0.000 0.245 196 V C 2.539 178.681 176.094 0.080 0.000 1.044 196 V CA 1.803 64.146 62.300 0.071 0.000 1.036 196 V CB -1.353 30.504 31.823 0.057 0.000 0.664 196 V HN 0.609 nan 8.190 nan 0.000 0.453 197 A N -0.495 122.382 122.820 0.096 0.000 1.930 197 A HA -0.166 4.153 4.320 -0.001 0.000 0.217 197 A C 2.480 180.140 177.584 0.125 0.000 1.175 197 A CA 2.115 54.218 52.037 0.108 0.000 0.627 197 A CB -0.555 18.520 19.000 0.125 0.000 0.815 197 A HN 0.491 nan 8.150 nan 0.000 0.443 198 S N -0.465 115.324 115.700 0.148 0.000 2.357 198 S HA -0.102 4.367 4.470 -0.001 0.000 0.221 198 S C 1.911 176.566 174.600 0.092 0.000 1.031 198 S CA 1.337 59.628 58.200 0.151 0.000 0.982 198 S CB -0.423 62.882 63.200 0.174 0.000 0.853 198 S HN 0.329 nan 8.310 nan 0.000 0.458 199 V N 2.323 122.283 119.914 0.077 0.000 2.332 199 V HA -0.224 3.896 4.120 -0.001 0.000 0.248 199 V C 2.646 178.766 176.094 0.043 0.000 1.055 199 V CA 1.660 63.989 62.300 0.048 0.000 1.038 199 V CB -1.279 30.575 31.823 0.052 0.000 0.651 199 V HN 0.528 nan 8.190 nan 0.000 0.450 200 A N -0.087 122.765 122.820 0.054 0.000 1.892 200 A HA -0.199 4.120 4.320 -0.001 0.000 0.218 200 A C 2.383 179.989 177.584 0.037 0.000 1.188 200 A CA 2.425 54.490 52.037 0.046 0.000 0.631 200 A CB -0.726 18.306 19.000 0.054 0.000 0.822 200 A HN 0.369 nan 8.150 nan 0.000 0.447 201 V N -0.579 119.361 119.914 0.043 0.000 2.379 201 V HA -0.143 3.977 4.120 -0.001 0.000 0.245 201 V C 2.984 179.086 176.094 0.015 0.000 1.044 201 V CA 1.814 64.133 62.300 0.032 0.000 1.036 201 V CB -1.157 30.695 31.823 0.048 0.000 0.664 201 V HN 0.627 nan 8.190 nan 0.000 0.453 202 A N 0.916 123.741 122.820 0.008 0.000 1.872 202 A HA -0.200 4.119 4.320 -0.001 0.000 0.214 202 A C 2.253 179.820 177.584 -0.027 0.000 1.187 202 A CA 1.730 53.749 52.037 -0.029 0.000 0.614 202 A CB -0.387 18.573 19.000 -0.065 0.000 0.826 202 A HN 0.745 nan 8.150 nan 0.000 0.442 203 E N -0.666 119.531 120.200 -0.004 0.000 2.033 203 E HA -0.118 4.231 4.350 -0.001 0.000 0.189 203 E C 1.253 177.865 176.600 0.019 0.000 0.979 203 E CA 1.254 57.663 56.400 0.016 0.000 0.802 203 E CB -0.309 29.415 29.700 0.041 0.000 0.763 203 E HN 0.436 nan 8.360 nan 0.000 0.449 204 N N 0.141 118.852 118.700 0.018 0.000 2.392 204 N HA 0.077 4.817 4.740 -0.001 0.000 0.177 204 N C 0.786 176.301 175.510 0.010 0.000 1.066 204 N CA 0.973 54.032 53.050 0.016 0.000 0.895 204 N CB 1.017 39.515 38.487 0.019 0.000 0.988 204 N HN 0.437 nan 8.380 nan 0.000 0.457 205 G N 1.637 110.442 108.800 0.007 0.000 2.221 205 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.265 205 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.265 205 G C -0.620 174.283 174.900 0.005 0.000 1.041 205 G CA 0.381 45.483 45.100 0.004 0.000 0.807 205 G HN 0.419 nan 8.290 nan 0.000 0.502 206 D N -0.283 120.125 120.400 0.012 0.000 2.349 206 D HA 0.493 5.133 4.640 -0.001 0.000 0.232 206 D C 1.498 177.809 176.300 0.018 0.000 1.071 206 D CA -0.818 53.191 54.000 0.014 0.000 0.832 206 D CB 0.629 41.441 40.800 0.020 0.000 1.086 206 D HN 0.066 nan 8.370 nan 0.000 0.504 207 L N 2.802 124.029 121.223 0.007 0.000 2.592 207 L HA 0.161 4.501 4.340 -0.001 0.000 0.227 207 L C 1.833 178.711 176.870 0.014 0.000 1.127 207 L CA -0.028 54.811 54.840 -0.001 0.000 0.884 207 L CB -0.078 41.964 42.059 -0.029 0.000 1.065 207 L HN 0.450 nan 8.230 nan 0.000 0.457 208 E N 1.241 121.458 120.200 0.028 0.000 2.048 208 E HA -0.244 4.105 4.350 -0.001 0.000 0.202 208 E C -0.629 176.028 176.600 0.094 0.000 1.021 208 E CA 1.847 58.275 56.400 0.047 0.000 0.825 208 E CB -0.928 28.797 29.700 0.041 0.000 0.756 208 E HN 0.444 nan 8.360 nan 0.000 0.454 209 P HA -0.101 nan 4.420 nan 0.000 0.218 209 P C 1.300 178.677 177.300 0.128 0.000 1.152 209 P CA 1.052 64.232 63.100 0.134 0.000 0.826 209 P CB 0.055 31.812 31.700 0.096 0.000 0.790 210 M N -0.566 119.089 119.600 0.091 0.000 2.117 210 M HA -0.157 4.322 4.480 -0.001 0.000 0.262 210 M C 2.069 178.416 176.300 0.078 0.000 1.065 210 M CA 1.886 57.234 55.300 0.081 0.000 1.114 210 M CB -1.336 31.270 32.600 0.010 0.000 1.361 210 M HN 0.040 nan 8.290 nan 0.000 0.408 211 Q N -1.375 118.447 119.800 0.037 0.000 2.084 211 Q HA -0.227 4.112 4.340 -0.001 0.000 0.202 211 Q C 2.100 178.195 176.000 0.159 0.000 0.978 211 Q CA 1.487 57.315 55.803 0.041 0.000 0.844 211 Q CB -0.368 28.375 28.738 0.008 0.000 0.898 211 Q HN 0.482 nan 8.270 nan 0.000 0.426 212 H N 0.923 120.024 119.070 0.052 0.000 2.319 212 H HA -0.121 4.434 4.556 -0.001 0.000 0.299 212 H C 1.900 177.266 175.328 0.062 0.000 1.092 212 H CA 1.542 57.624 56.048 0.057 0.000 1.302 212 H CB -0.405 29.392 29.762 0.058 0.000 1.373 212 H HN 0.248 nan 8.280 nan 0.000 0.497 213 L N -0.781 120.535 121.223 0.156 0.000 1.970 213 L HA -0.184 4.156 4.340 -0.001 0.000 0.212 213 L C 2.359 179.257 176.870 0.048 0.000 1.071 213 L CA 1.624 56.495 54.840 0.052 0.000 0.751 213 L CB -0.594 41.522 42.059 0.095 0.000 0.889 213 L HN 0.169 nan 8.230 nan 0.000 0.432 214 F N 0.134 120.018 119.950 -0.111 0.000 2.202 214 F HA -0.278 4.248 4.527 -0.001 0.000 0.301 214 F C 2.551 178.300 175.800 -0.084 0.000 1.082 214 F CA 1.332 59.241 58.000 -0.152 0.000 1.313 214 F CB -0.114 38.809 39.000 -0.127 0.000 1.024 214 F HN 0.285 nan 8.300 nan 0.000 0.495 215 E N 0.940 121.237 120.200 0.162 0.000 2.017 215 E HA -0.210 4.139 4.350 -0.001 0.000 0.193 215 E C 1.662 178.297 176.600 0.058 0.000 0.997 215 E CA 2.027 58.493 56.400 0.110 0.000 0.804 215 E CB -0.466 29.312 29.700 0.130 0.000 0.757 215 E HN 0.199 nan 8.360 nan 0.000 0.448 216 D N -0.124 120.319 120.400 0.072 0.000 2.182 216 D HA -0.147 4.493 4.640 -0.001 0.000 0.201 216 D C 1.628 177.892 176.300 -0.060 0.000 0.986 216 D CA 0.862 54.871 54.000 0.016 0.000 0.847 216 D CB -0.087 40.712 40.800 -0.003 0.000 0.942 216 D HN 0.273 nan 8.370 nan 0.000 0.467 217 I N 0.255 120.744 120.570 -0.136 0.000 3.059 217 I HA -0.063 4.106 4.170 -0.001 0.000 0.270 217 I C 2.045 178.042 176.117 -0.199 0.000 1.238 217 I CA 0.769 61.925 61.300 -0.241 0.000 1.478 217 I CB -0.709 36.986 38.000 -0.507 0.000 1.097 217 I HN -0.023 nan 8.210 nan 0.000 0.455 218 S N -0.529 115.098 115.700 -0.121 0.000 2.527 218 S HA 0.108 4.577 4.470 -0.001 0.000 0.227 218 S C 0.993 175.582 174.600 -0.018 0.000 1.059 218 S CA -0.253 57.910 58.200 -0.063 0.000 0.919 218 S CB -0.187 63.008 63.200 -0.008 0.000 0.805 218 S HN 0.321 nan 8.310 nan 0.000 0.500 219 N N 3.714 122.411 118.700 -0.005 0.000 2.405 219 N HA 0.290 5.029 4.740 -0.001 0.000 0.260 219 N C -2.107 173.405 175.510 0.003 0.000 1.152 219 N CA -1.961 51.096 53.050 0.011 0.000 0.948 219 N CB 1.227 39.730 38.487 0.026 0.000 1.111 219 N HN -0.007 nan 8.380 nan 0.000 0.485 220 P HA -0.139 nan 4.420 nan 0.000 0.216 220 P C 0.793 178.093 177.300 -0.001 0.000 1.150 220 P CA 1.173 64.271 63.100 -0.003 0.000 0.843 220 P CB 0.408 32.109 31.700 0.001 0.000 0.787 221 E N -0.451 119.755 120.200 0.009 0.000 2.208 221 E HA -0.120 4.230 4.350 -0.001 0.000 0.193 221 E C 1.665 178.268 176.600 0.005 0.000 0.988 221 E CA 1.188 57.594 56.400 0.011 0.000 0.828 221 E CB -0.340 29.377 29.700 0.029 0.000 0.763 221 E HN 0.176 nan 8.360 nan 0.000 0.478 222 K N -0.495 119.910 120.400 0.008 0.000 2.211 222 K HA 0.108 4.428 4.320 -0.001 0.000 0.201 222 K C 2.051 178.641 176.600 -0.017 0.000 1.052 222 K CA 0.627 56.914 56.287 0.000 0.000 0.973 222 K CB 0.095 32.606 32.500 0.019 0.000 0.766 222 K HN 0.138 nan 8.250 nan 0.000 0.466 223 I N 2.253 122.812 120.570 -0.019 0.000 2.208 223 I HA -0.323 3.846 4.170 -0.001 0.000 0.245 223 I C 2.575 178.681 176.117 -0.019 0.000 1.097 223 I CA 1.371 62.655 61.300 -0.027 0.000 1.363 223 I CB -0.358 37.623 38.000 -0.032 0.000 1.051 223 I HN 0.193 nan 8.210 nan 0.000 0.413 224 R N 1.538 122.027 120.500 -0.017 0.000 2.105 224 R HA -0.178 4.162 4.340 -0.001 0.000 0.239 224 R C 2.076 178.368 176.300 -0.014 0.000 1.135 224 R CA 1.516 57.606 56.100 -0.016 0.000 0.967 224 R CB -0.826 29.464 30.300 -0.017 0.000 0.861 224 R HN 0.343 nan 8.270 nan 0.000 0.442 225 L N 0.690 121.900 121.223 -0.022 0.000 2.095 225 L HA -0.046 4.293 4.340 -0.001 0.000 0.204 225 L C 2.637 179.504 176.870 -0.004 0.000 1.080 225 L CA 0.857 55.678 54.840 -0.031 0.000 0.759 225 L CB -0.365 41.651 42.059 -0.072 0.000 0.914 225 L HN 0.153 nan 8.230 nan 0.000 0.439 226 L N -0.186 121.033 121.223 -0.006 0.000 2.017 226 L HA -0.231 4.109 4.340 -0.001 0.000 0.208 226 L C 2.674 179.595 176.870 0.085 0.000 1.073 226 L CA 1.460 56.320 54.840 0.033 0.000 0.745 226 L CB -0.410 41.650 42.059 0.002 0.000 0.894 226 L HN 0.194 nan 8.230 nan 0.000 0.432 227 K N -0.277 120.149 120.400 0.043 0.000 2.089 227 K HA -0.289 4.031 4.320 -0.001 0.000 0.210 227 K C 2.028 178.670 176.600 0.070 0.000 1.048 227 K CA 1.886 58.199 56.287 0.044 0.000 0.926 227 K CB -0.200 32.304 32.500 0.007 0.000 0.714 227 K HN 0.335 nan 8.250 nan 0.000 0.448 228 E N 0.225 120.464 120.200 0.064 0.000 2.051 228 E HA -0.210 4.140 4.350 -0.001 0.000 0.192 228 E C 1.909 178.572 176.600 0.105 0.000 0.991 228 E CA 1.030 57.476 56.400 0.076 0.000 0.799 228 E CB -0.103 29.628 29.700 0.051 0.000 0.748 228 E HN 0.249 nan 8.360 nan 0.000 0.449 229 F N 1.007 120.933 119.950 -0.039 0.000 2.134 229 F HA -0.221 4.305 4.527 -0.001 0.000 0.299 229 F C 2.202 177.965 175.800 -0.061 0.000 1.097 229 F CA 1.447 59.402 58.000 -0.075 0.000 1.264 229 F CB -0.084 38.852 39.000 -0.107 0.000 1.001 229 F HN 0.059 nan 8.300 nan 0.000 0.479 230 M N -0.820 118.798 119.600 0.030 0.000 2.175 230 M HA -0.193 4.287 4.480 -0.001 0.000 0.264 230 M C 2.261 178.512 176.300 -0.082 0.000 1.063 230 M CA 1.776 57.047 55.300 -0.048 0.000 1.119 230 M CB -1.851 30.785 32.600 0.059 0.000 1.377 230 M HN 0.327 nan 8.290 nan 0.000 0.415 231 H N 1.036 120.048 119.070 -0.096 0.000 2.387 231 H HA -0.082 4.473 4.556 -0.001 0.000 0.299 231 H C 1.699 176.950 175.328 -0.129 0.000 1.090 231 H CA 2.400 58.394 56.048 -0.089 0.000 1.332 231 H CB -0.017 29.710 29.762 -0.058 0.000 1.386 231 H HN 0.407 nan 8.280 nan 0.000 0.516 232 T N -1.439 112.985 114.554 -0.216 0.000 3.072 232 T HA -0.044 4.305 4.350 -0.001 0.000 0.266 232 T C 1.729 176.218 174.700 -0.351 0.000 1.127 232 T CA 0.789 62.718 62.100 -0.285 0.000 1.107 232 T CB -0.013 68.733 68.868 -0.203 0.000 0.910 232 T HN 0.184 nan 8.240 nan 0.000 0.513 233 M N 1.411 120.777 119.600 -0.391 0.000 2.276 233 M HA 0.276 4.756 4.480 -0.001 0.000 0.262 233 M C 2.172 178.327 176.300 -0.242 0.000 1.098 233 M CA 0.975 56.071 55.300 -0.340 0.000 1.167 233 M CB -1.033 31.353 32.600 -0.356 0.000 1.337 233 M HN 0.161 nan 8.290 nan 0.000 0.446 234 K N 1.113 121.378 120.400 -0.225 0.000 2.049 234 K HA -0.208 4.112 4.320 -0.001 0.000 0.219 234 K C 1.520 178.009 176.600 -0.185 0.000 1.056 234 K CA 2.054 58.235 56.287 -0.176 0.000 0.946 234 K CB -0.447 31.954 32.500 -0.164 0.000 0.723 234 K HN 0.512 nan 8.250 nan 0.000 0.453 235 N N -0.521 118.024 118.700 -0.258 0.000 2.422 235 N HA -0.040 4.699 4.740 -0.001 0.000 0.181 235 N C 1.234 176.646 175.510 -0.163 0.000 1.080 235 N CA 0.702 53.630 53.050 -0.204 0.000 0.893 235 N CB 0.217 38.560 38.487 -0.240 0.000 0.973 235 N HN 0.129 nan 8.380 nan 0.000 0.456 236 T N 0.400 114.845 114.554 -0.181 0.000 2.904 236 T HA 0.035 4.385 4.350 -0.001 0.000 0.267 236 T C 1.176 175.809 174.700 -0.112 0.000 1.059 236 T CA 1.112 63.125 62.100 -0.145 0.000 1.137 236 T CB -0.304 68.458 68.868 -0.177 0.000 0.879 236 T HN 0.537 nan 8.240 nan 0.000 0.467 237 G N 2.435 111.166 108.800 -0.114 0.000 2.401 237 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.283 237 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.283 237 G C -0.324 174.534 174.900 -0.069 0.000 1.117 237 G CA -0.591 44.461 45.100 -0.081 0.000 1.051 237 G HN 0.543 nan 8.290 nan 0.000 0.510 238 R N 0.179 120.629 120.500 -0.084 0.000 2.467 238 R HA 0.315 4.654 4.340 -0.001 0.000 0.299 238 R C -0.196 176.079 176.300 -0.042 0.000 1.120 238 R CA -1.096 54.968 56.100 -0.061 0.000 0.940 238 R CB 0.990 31.237 30.300 -0.089 0.000 1.161 238 R HN 0.196 nan 8.270 nan 0.000 0.506 239 N N 1.878 120.574 118.700 -0.008 0.000 2.458 239 N HA 0.011 4.750 4.740 -0.001 0.000 0.258 239 N C -0.003 175.539 175.510 0.053 0.000 1.219 239 N CA 0.158 53.217 53.050 0.015 0.000 0.902 239 N CB 1.095 39.595 38.487 0.022 0.000 1.076 239 N HN 0.413 nan 8.380 nan 0.000 0.455 240 V N 3.047 123.005 119.914 0.074 0.000 3.111 240 V HA 0.163 4.283 4.120 -0.001 0.000 0.343 240 V C 1.100 177.272 176.094 0.130 0.000 1.417 240 V CA -0.454 61.934 62.300 0.146 0.000 1.142 240 V CB 0.010 31.962 31.823 0.215 0.000 1.114 240 V HN 0.560 nan 8.190 nan 0.000 0.520 241 N N 1.306 120.060 118.700 0.090 0.000 2.331 241 N HA -0.090 4.650 4.740 -0.001 0.000 0.180 241 N C 1.317 176.872 175.510 0.076 0.000 1.019 241 N CA 1.176 54.275 53.050 0.081 0.000 0.881 241 N CB 0.141 38.668 38.487 0.067 0.000 0.972 241 N HN 0.430 nan 8.380 nan 0.000 0.435 242 D N 0.034 120.476 120.400 0.070 0.000 2.269 242 D HA 0.002 4.642 4.640 -0.001 0.000 0.208 242 D C 0.257 176.582 176.300 0.042 0.000 0.963 242 D CA 0.734 54.767 54.000 0.055 0.000 0.864 242 D CB 0.319 41.147 40.800 0.047 0.000 0.936 242 D HN 0.257 nan 8.370 nan 0.000 0.505 243 R N 0.779 121.311 120.500 0.054 0.000 2.589 243 R HA 0.428 4.767 4.340 -0.001 0.000 0.293 243 R C -2.525 173.799 176.300 0.039 0.000 0.963 243 R CA -1.800 54.304 56.100 0.007 0.000 0.905 243 R CB 1.581 31.855 30.300 -0.043 0.000 1.144 243 R HN -0.077 nan 8.270 nan 0.000 0.459 244 P HA 0.141 nan 4.420 nan 0.000 0.285 244 P C -0.762 176.544 177.300 0.011 0.000 1.259 244 P CA -0.358 62.748 63.100 0.011 0.000 0.794 244 P CB 1.249 32.944 31.700 -0.007 0.000 0.940 245 V N 5.116 125.043 119.914 0.022 0.000 2.448 245 V HA 0.525 4.644 4.120 -0.001 0.000 0.295 245 V C 0.334 176.358 176.094 -0.117 0.000 1.025 245 V CA -0.272 62.017 62.300 -0.018 0.000 0.859 245 V CB 1.200 33.058 31.823 0.060 0.000 0.988 245 V HN 0.539 nan 8.190 nan 0.000 0.431 246 M N 3.922 123.413 119.600 -0.181 0.000 2.575 246 M HA 0.610 5.090 4.480 -0.001 0.000 0.284 246 M C -1.252 174.941 176.300 -0.177 0.000 1.253 246 M CA -0.898 54.272 55.300 -0.217 0.000 0.861 246 M CB 2.642 35.090 32.600 -0.254 0.000 1.733 246 M HN 0.246 nan 8.290 nan 0.000 0.462 247 V N 1.993 121.873 119.914 -0.057 0.000 2.383 247 V HA 0.466 4.585 4.120 -0.001 0.000 0.275 247 V C 0.442 176.598 176.094 0.103 0.000 1.036 247 V CA -0.880 61.409 62.300 -0.020 0.000 0.889 247 V CB 1.131 32.965 31.823 0.018 0.000 0.985 247 V HN 0.971 nan 8.190 nan 0.000 0.459 248 A N 5.658 128.458 122.820 -0.035 0.000 2.583 248 A HA 0.030 4.350 4.320 -0.001 0.000 0.249 248 A C 0.632 178.338 177.584 0.203 0.000 1.035 248 A CA 0.416 52.472 52.037 0.031 0.000 0.777 248 A CB -0.346 18.753 19.000 0.165 0.000 0.942 248 A HN 0.833 nan 8.150 nan 0.000 0.516 249 K N 2.174 122.717 120.400 0.238 0.000 2.436 249 K HA 0.014 4.333 4.320 -0.001 0.000 0.275 249 K C 0.834 177.476 176.600 0.071 0.000 0.999 249 K CA 0.056 56.355 56.287 0.021 0.000 0.980 249 K CB 0.454 32.905 32.500 -0.082 0.000 0.919 249 K HN 0.787 nan 8.250 nan 0.000 0.484 250 E N 1.220 121.428 120.200 0.013 0.000 2.086 250 E HA -0.211 4.139 4.350 -0.001 0.000 0.200 250 E C 1.802 178.384 176.600 -0.030 0.000 1.012 250 E CA 2.003 58.407 56.400 0.005 0.000 0.812 250 E CB -0.144 29.559 29.700 0.005 0.000 0.743 250 E HN 0.871 nan 8.360 nan 0.000 0.453 251 G N -0.011 108.765 108.800 -0.041 0.000 2.396 251 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.214 251 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.214 251 G C 0.544 175.380 174.900 -0.107 0.000 1.166 251 G CA -0.029 45.029 45.100 -0.070 0.000 0.793 251 G HN 0.224 nan 8.290 nan 0.000 0.533 252 E N 0.302 120.433 120.200 -0.115 0.000 2.404 252 E HA 0.290 4.639 4.350 -0.001 0.000 0.261 252 E C -0.587 175.802 176.600 -0.353 0.000 1.074 252 E CA 0.022 56.263 56.400 -0.267 0.000 0.917 252 E CB 0.489 29.964 29.700 -0.375 0.000 0.965 252 E HN 0.066 nan 8.360 nan 0.000 0.433 253 T N 3.328 117.625 114.554 -0.428 0.000 2.797 253 T HA 0.363 4.713 4.350 -0.001 0.000 0.279 253 T C -1.332 173.140 174.700 -0.380 0.000 0.991 253 T CA -0.356 61.571 62.100 -0.290 0.000 0.979 253 T CB 0.305 69.082 68.868 -0.151 0.000 0.943 253 T HN 0.272 nan 8.240 nan 0.000 0.444 254 Y N 1.649 122.012 120.300 0.105 0.000 2.331 254 Y HA 0.476 5.026 4.550 -0.001 0.000 0.334 254 Y C 0.908 176.910 175.900 0.169 0.000 0.960 254 Y CA -1.127 57.063 58.100 0.151 0.000 1.130 254 Y CB 1.522 40.114 38.460 0.220 0.000 1.164 254 Y HN 0.617 nan 8.280 nan 0.000 0.458 255 T N 0.162 114.859 114.554 0.238 0.000 2.794 255 T HA 0.928 5.277 4.350 -0.001 0.000 0.280 255 T C 0.118 174.929 174.700 0.186 0.000 0.987 255 T CA -0.474 61.741 62.100 0.191 0.000 0.993 255 T CB 1.542 70.480 68.868 0.117 0.000 0.939 255 T HN 1.011 nan 8.240 nan 0.000 0.449 256 G N 1.609 110.518 108.800 0.183 0.000 2.349 256 G HA2 0.535 4.494 3.960 -0.001 0.000 0.294 256 G HA3 0.535 4.494 3.960 -0.001 0.000 0.294 256 G C -0.591 174.409 174.900 0.166 0.000 1.380 256 G CA -0.426 44.770 45.100 0.160 0.000 0.811 256 G HN 1.040 nan 8.290 nan 0.000 0.519 257 T N -1.642 113.003 114.554 0.152 0.000 2.869 257 T HA 0.491 4.841 4.350 -0.001 0.000 0.295 257 T C -0.117 174.712 174.700 0.214 0.000 0.987 257 T CA -0.356 61.844 62.100 0.166 0.000 1.109 257 T CB 1.450 70.397 68.868 0.132 0.000 0.932 257 T HN 0.665 nan 8.240 nan 0.000 0.518 258 Y N 2.191 122.545 120.300 0.090 0.000 2.511 258 Y HA 0.250 4.799 4.550 -0.001 0.000 0.332 258 Y C 1.183 177.140 175.900 0.096 0.000 1.177 258 Y CA -0.593 57.560 58.100 0.088 0.000 1.422 258 Y CB 0.591 39.075 38.460 0.041 0.000 1.271 258 Y HN 0.776 nan 8.280 nan 0.000 0.550 259 R N 3.872 124.111 120.500 -0.435 0.000 2.727 259 R HA 0.348 4.687 4.340 -0.001 0.000 0.410 259 R C 0.004 176.031 176.300 -0.455 0.000 1.101 259 R CA 0.463 56.390 56.100 -0.289 0.000 1.045 259 R CB -0.402 29.853 30.300 -0.075 0.000 1.380 259 R HN 1.083 nan 8.270 nan 0.000 0.587 260 G N 0.272 108.540 108.800 -0.887 0.000 2.796 260 G HA2 -0.056 3.904 3.960 -0.001 0.000 0.571 260 G HA3 -0.056 3.904 3.960 -0.001 0.000 0.571 260 G C -1.056 173.652 174.900 -0.320 0.000 1.370 260 G CA -0.425 44.398 45.100 -0.462 0.000 0.856 260 G HN 0.507 nan 8.290 nan 0.000 0.538 261 A N -0.665 122.153 122.820 -0.004 0.000 2.515 261 A HA 1.057 5.377 4.320 -0.001 0.000 0.298 261 A C 0.587 178.214 177.584 0.072 0.000 1.059 261 A CA 0.605 52.709 52.037 0.111 0.000 0.698 261 A CB 1.507 20.638 19.000 0.218 0.000 1.289 261 A HN 2.451 nan 8.150 nan 0.000 0.404 262 G N -0.581 108.263 108.800 0.073 0.000 2.782 262 G HA2 0.480 4.440 3.960 -0.001 0.000 0.201 262 G HA3 0.480 4.440 3.960 -0.001 0.000 0.201 262 G C 0.680 175.609 174.900 0.050 0.000 1.374 262 G CA -0.454 44.675 45.100 0.049 0.000 1.039 262 G HN 0.611 nan 8.290 nan 0.000 0.576 263 L N -0.820 120.424 121.223 0.035 0.000 2.044 263 L HA 0.081 4.421 4.340 -0.001 0.000 0.205 263 L C 2.719 179.605 176.870 0.027 0.000 1.075 263 L CA 1.301 56.157 54.840 0.027 0.000 0.747 263 L CB -0.159 41.910 42.059 0.015 0.000 0.903 263 L HN 0.546 nan 8.230 nan 0.000 0.435 264 E N -1.043 119.169 120.200 0.019 0.000 2.340 264 E HA 0.153 4.502 4.350 -0.001 0.000 0.198 264 E C 0.716 177.316 176.600 0.001 0.000 0.961 264 E CA 0.230 56.633 56.400 0.005 0.000 0.905 264 E CB 0.695 30.390 29.700 -0.009 0.000 0.884 264 E HN 0.399 nan 8.360 nan 0.000 0.491 265 G N 0.647 109.456 108.800 0.014 0.000 2.798 265 G HA2 0.546 4.505 3.960 -0.001 0.000 0.286 265 G HA3 0.546 4.505 3.960 -0.001 0.000 0.286 265 G C -1.376 173.567 174.900 0.072 0.000 1.389 265 G CA -0.797 44.289 45.100 -0.024 0.000 0.894 265 G HN 0.103 nan 8.290 nan 0.000 0.488 266 F N -1.642 118.253 119.950 -0.091 0.000 2.613 266 F HA 0.900 5.427 4.527 -0.001 0.000 0.314 266 F C -0.262 175.433 175.800 -0.176 0.000 1.075 266 F CA -1.684 56.252 58.000 -0.107 0.000 0.945 266 F CB 1.776 40.757 39.000 -0.031 0.000 1.310 266 F HN 0.770 nan 8.300 nan 0.000 0.467 267 A N 3.078 125.844 122.820 -0.090 0.000 2.365 267 A HA 0.852 5.172 4.320 -0.001 0.000 0.318 267 A C -1.434 176.123 177.584 -0.045 0.000 1.091 267 A CA -0.837 51.081 52.037 -0.199 0.000 0.763 267 A CB 1.206 20.107 19.000 -0.166 0.000 1.248 267 A HN 0.863 nan 8.150 nan 0.000 0.442 268 L N 1.128 122.350 121.223 -0.002 0.000 2.319 268 L HA 0.510 4.850 4.340 -0.001 0.000 0.267 268 L C -0.275 176.692 176.870 0.162 0.000 1.011 268 L CA -1.085 53.828 54.840 0.122 0.000 0.818 268 L CB 1.888 44.052 42.059 0.176 0.000 1.316 268 L HN 0.741 nan 8.230 nan 0.000 0.432 269 N N 1.197 120.003 118.700 0.176 0.000 2.621 269 N HA 0.301 5.040 4.740 -0.001 0.000 0.237 269 N C -1.407 174.156 175.510 0.087 0.000 0.997 269 N CA -0.278 52.855 53.050 0.139 0.000 0.918 269 N CB 1.124 39.705 38.487 0.158 0.000 1.122 269 N HN 0.257 nan 8.380 nan 0.000 0.510 270 V N 4.998 124.948 119.914 0.061 0.000 2.311 270 V HA 0.272 4.392 4.120 -0.001 0.000 0.275 270 V C 0.618 176.737 176.094 0.041 0.000 1.022 270 V CA -0.753 61.601 62.300 0.090 0.000 0.830 270 V CB 0.603 32.525 31.823 0.165 0.000 1.012 270 V HN 0.723 nan 8.190 nan 0.000 0.452 271 K N 3.988 124.409 120.400 0.035 0.000 3.035 271 K HA -0.282 4.037 4.320 -0.001 0.000 0.262 271 K C 1.221 177.804 176.600 -0.027 0.000 1.024 271 K CA 0.676 56.971 56.287 0.014 0.000 0.748 271 K CB -1.456 31.062 32.500 0.030 0.000 1.247 271 K HN 1.415 nan 8.250 nan 0.000 0.482 272 G N -1.305 107.451 108.800 -0.073 0.000 2.308 272 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.221 272 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.221 272 G C 0.288 175.008 174.900 -0.299 0.000 1.032 272 G CA 0.215 45.224 45.100 -0.151 0.000 0.623 272 G HN 0.871 nan 8.290 nan 0.000 0.506 273 A N -0.150 122.544 122.820 -0.210 0.000 2.332 273 A HA 0.659 4.978 4.320 -0.001 0.000 0.258 273 A C -0.442 176.962 177.584 -0.299 0.000 1.087 273 A CA -0.007 51.888 52.037 -0.237 0.000 0.802 273 A CB 0.249 19.201 19.000 -0.081 0.000 1.042 273 A HN 0.757 nan 8.150 nan 0.000 0.489 274 Y N 1.571 121.829 120.300 -0.070 0.000 2.385 274 Y HA 0.366 4.916 4.550 -0.001 0.000 0.341 274 Y C 0.064 175.789 175.900 -0.292 0.000 0.965 274 Y CA -1.046 56.952 58.100 -0.170 0.000 1.180 274 Y CB 0.706 39.044 38.460 -0.204 0.000 1.139 274 Y HN 0.307 nan 8.280 nan 0.000 0.502 275 I N 5.493 125.985 120.570 -0.131 0.000 2.353 275 I HA 0.304 4.474 4.170 -0.001 0.000 0.293 275 I C 0.066 175.942 176.117 -0.401 0.000 0.992 275 I CA -1.197 59.923 61.300 -0.300 0.000 1.268 275 I CB 0.940 38.685 38.000 -0.425 0.000 1.387 275 I HN 0.467 nan 8.210 nan 0.000 0.478 276 I N 5.010 125.302 120.570 -0.464 0.000 2.378 276 I HA 0.557 4.726 4.170 -0.001 0.000 0.291 276 I C 0.577 176.332 176.117 -0.603 0.000 0.992 276 I CA -0.344 60.610 61.300 -0.576 0.000 1.154 276 I CB 1.940 39.636 38.000 -0.507 0.000 1.315 276 I HN 0.639 nan 8.210 nan 0.000 0.448 277 G N 3.962 112.081 108.800 -1.134 0.000 2.473 277 G HA2 0.237 4.197 3.960 -0.001 0.000 0.321 277 G HA3 0.237 4.197 3.960 -0.001 0.000 0.321 277 G C -0.915 173.522 174.900 -0.771 0.000 1.200 277 G CA -0.577 43.885 45.100 -1.064 0.000 0.963 277 G HN 0.547 nan 8.290 nan 0.000 0.483 278 N N 1.051 119.604 118.700 -0.245 0.000 2.475 278 N HA 0.015 4.754 4.740 -0.001 0.000 0.267 278 N C 1.510 177.021 175.510 0.002 0.000 1.169 278 N CA -0.333 52.560 53.050 -0.261 0.000 0.947 278 N CB 1.255 39.320 38.487 -0.704 0.000 1.061 278 N HN 0.457 nan 8.380 nan 0.000 0.466 279 I N 2.840 123.466 120.570 0.093 0.000 2.315 279 I HA -0.289 3.881 4.170 -0.001 0.000 0.251 279 I C 0.769 176.942 176.117 0.094 0.000 1.125 279 I CA 1.398 62.815 61.300 0.196 0.000 1.392 279 I CB 0.198 38.271 38.000 0.122 0.000 1.065 279 I HN 0.510 nan 8.210 nan 0.000 0.424 280 D N -0.267 120.138 120.400 0.008 0.000 2.269 280 D HA -0.153 4.487 4.640 -0.001 0.000 0.208 280 D C 1.719 178.138 176.300 0.198 0.000 0.963 280 D CA 0.937 54.968 54.000 0.053 0.000 0.864 280 D CB -0.288 40.527 40.800 0.024 0.000 0.936 280 D HN 0.498 nan 8.370 nan 0.000 0.505 281 H N -0.148 119.060 119.070 0.229 0.000 2.555 281 H HA 0.185 4.741 4.556 -0.001 0.000 0.269 281 H C 0.873 176.387 175.328 0.310 0.000 0.988 281 H CA 0.049 56.280 56.048 0.305 0.000 1.178 281 H CB 0.005 30.064 29.762 0.495 0.000 1.373 281 H HN 0.142 nan 8.280 nan 0.000 0.588 282 L N 1.750 123.130 121.223 0.263 0.000 2.399 282 L HA 0.281 4.620 4.340 -0.001 0.000 0.266 282 L C -1.873 175.033 176.870 0.061 0.000 1.114 282 L CA -2.062 52.823 54.840 0.076 0.000 0.804 282 L CB 0.797 42.739 42.059 -0.196 0.000 1.146 282 L HN -0.076 nan 8.230 nan 0.000 0.451 283 P HA 0.132 nan 4.420 nan 0.000 0.271 283 P C -2.199 175.091 177.300 -0.016 0.000 1.226 283 P CA -1.212 61.896 63.100 0.013 0.000 0.765 283 P CB 0.362 32.064 31.700 0.003 0.000 0.835 284 P HA -0.203 nan 4.420 nan 0.000 0.216 284 P C 1.166 178.451 177.300 -0.025 0.000 1.153 284 P CA 1.543 64.637 63.100 -0.011 0.000 0.858 284 P CB -0.056 31.647 31.700 0.004 0.000 0.789 285 E N -0.505 119.683 120.200 -0.020 0.000 2.171 285 E HA -0.244 4.105 4.350 -0.001 0.000 0.197 285 E C 2.167 178.740 176.600 -0.045 0.000 0.997 285 E CA 1.056 57.441 56.400 -0.026 0.000 0.810 285 E CB -0.349 29.341 29.700 -0.017 0.000 0.738 285 E HN 0.465 nan 8.360 nan 0.000 0.467 286 Q N 0.216 119.978 119.800 -0.064 0.000 2.123 286 Q HA -0.035 4.305 4.340 -0.001 0.000 0.196 286 Q C 2.445 178.359 176.000 -0.144 0.000 0.958 286 Q CA 0.375 56.114 55.803 -0.106 0.000 0.841 286 Q CB 0.014 28.677 28.738 -0.125 0.000 0.915 286 Q HN 0.302 nan 8.270 nan 0.000 0.455 287 L N 1.048 122.190 121.223 -0.134 0.000 2.030 287 L HA -0.344 3.996 4.340 -0.001 0.000 0.222 287 L C 2.313 179.131 176.870 -0.085 0.000 1.082 287 L CA 1.798 56.563 54.840 -0.124 0.000 0.785 287 L CB -0.408 41.613 42.059 -0.064 0.000 0.895 287 L HN 0.217 nan 8.230 nan 0.000 0.439 288 K N -0.177 120.189 120.400 -0.057 0.000 2.032 288 K HA -0.176 4.143 4.320 -0.001 0.000 0.209 288 K C 1.941 178.512 176.600 -0.048 0.000 1.048 288 K CA 1.472 57.737 56.287 -0.036 0.000 0.927 288 K CB -0.238 32.247 32.500 -0.024 0.000 0.712 288 K HN 0.314 nan 8.250 nan 0.000 0.441 289 I N 0.861 121.389 120.570 -0.071 0.000 2.353 289 I HA -0.162 4.008 4.170 -0.001 0.000 0.248 289 I C 0.323 176.377 176.117 -0.105 0.000 1.119 289 I CA 0.189 61.445 61.300 -0.074 0.000 1.417 289 I CB -0.128 37.827 38.000 -0.075 0.000 1.078 289 I HN 0.035 nan 8.210 nan 0.000 0.421 290 L N 2.896 124.004 121.223 -0.192 0.000 2.638 290 L HA 0.011 4.350 4.340 -0.001 0.000 0.273 290 L C 0.361 177.149 176.870 -0.138 0.000 1.147 290 L CA 1.033 55.675 54.840 -0.331 0.000 0.941 290 L CB -0.624 40.944 42.059 -0.817 0.000 1.251 290 L HN 0.056 nan 8.230 nan 0.000 0.479 291 K N 5.134 125.516 120.400 -0.030 0.000 2.087 291 K HA 0.438 4.757 4.320 -0.001 0.000 0.255 291 K C -2.256 174.485 176.600 0.234 0.000 0.988 291 K CA -1.784 54.559 56.287 0.092 0.000 0.915 291 K CB 0.446 32.978 32.500 0.053 0.000 1.043 291 K HN 0.236 nan 8.250 nan 0.000 0.457 292 P HA -0.010 nan 4.420 nan 0.000 0.268 292 P C 0.049 177.457 177.300 0.179 0.000 1.204 292 P CA 0.546 63.790 63.100 0.239 0.000 0.768 292 P CB 0.470 32.230 31.700 0.100 0.000 0.842 293 G N 2.464 111.381 108.800 0.194 0.000 2.248 293 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.252 293 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.252 293 G C 0.293 175.272 174.900 0.132 0.000 1.085 293 G CA -0.144 45.041 45.100 0.142 0.000 0.845 293 G HN 0.472 nan 8.290 nan 0.000 0.494 294 D N -0.218 120.280 120.400 0.164 0.000 2.369 294 D HA 0.254 4.894 4.640 -0.001 0.000 0.211 294 D C 0.841 177.189 176.300 0.081 0.000 1.077 294 D CA 0.530 54.585 54.000 0.091 0.000 0.842 294 D CB 0.197 41.015 40.800 0.029 0.000 0.947 294 D HN 0.726 nan 8.370 nan 0.000 0.509 295 K N 0.872 121.344 120.400 0.119 0.000 6.402 295 K HA -0.192 4.128 4.320 -0.001 0.000 0.650 295 K C -1.338 175.318 176.600 0.093 0.000 1.670 295 K CA 0.252 56.602 56.287 0.106 0.000 1.619 295 K CB -1.122 31.425 32.500 0.078 0.000 1.825 295 K HN 0.287 nan 8.250 nan 0.000 0.338 296 I N 2.977 123.624 120.570 0.129 0.000 2.608 296 I HA 0.455 4.624 4.170 -0.001 0.000 0.295 296 I C -0.782 175.442 176.117 0.178 0.000 1.049 296 I CA -0.474 60.899 61.300 0.121 0.000 1.063 296 I CB 2.237 40.294 38.000 0.095 0.000 1.248 296 I HN 0.494 nan 8.210 nan 0.000 0.424 297 T N 6.961 121.613 114.554 0.164 0.000 2.756 297 T HA 0.436 4.786 4.350 -0.001 0.000 0.290 297 T C -1.217 173.643 174.700 0.267 0.000 0.985 297 T CA -0.263 61.955 62.100 0.196 0.000 0.955 297 T CB 0.082 69.020 68.868 0.117 0.000 0.930 297 T HN 0.368 nan 8.240 nan 0.000 0.451 298 F N 4.478 124.540 119.950 0.186 0.000 2.467 298 F HA 0.586 5.113 4.527 -0.001 0.000 0.336 298 F C -0.225 175.715 175.800 0.233 0.000 1.123 298 F CA -0.658 57.473 58.000 0.218 0.000 0.964 298 F CB 1.629 40.827 39.000 0.329 0.000 1.136 298 F HN 0.377 nan 8.300 nan 0.000 0.447 299 T N 6.415 120.683 114.554 -0.476 0.000 2.749 299 T HA 0.672 5.022 4.350 -0.001 0.000 0.287 299 T C 0.054 174.213 174.700 -0.901 0.000 0.970 299 T CA -0.392 61.391 62.100 -0.528 0.000 0.980 299 T CB 0.960 69.674 68.868 -0.257 0.000 0.924 299 T HN 0.820 nan 8.240 nan 0.000 0.456 300 A N 5.853 128.252 122.820 -0.702 0.000 2.386 300 A HA 0.622 4.942 4.320 -0.001 0.000 0.248 300 A C -2.121 175.312 177.584 -0.251 0.000 1.082 300 A CA -1.384 50.406 52.037 -0.411 0.000 0.789 300 A CB -0.137 18.861 19.000 -0.003 0.000 1.025 300 A HN 0.523 nan 8.150 nan 0.000 0.490 301 P HA 0.328 nan 4.420 nan 0.000 0.277 301 P C -0.924 176.303 177.300 -0.122 0.000 1.240 301 P CA -0.365 62.607 63.100 -0.213 0.000 0.798 301 P CB 1.026 32.533 31.700 -0.321 0.000 0.979 302 K N 0.947 121.305 120.400 -0.070 0.000 2.464 302 K HA 0.683 5.003 4.320 -0.001 0.000 0.253 302 K C -1.818 174.792 176.600 0.017 0.000 0.933 302 K CA -0.895 55.382 56.287 -0.017 0.000 0.801 302 K CB 2.481 34.974 32.500 -0.012 0.000 1.271 302 K HN 0.520 nan 8.250 nan 0.000 0.430 303 A N 3.262 126.114 122.820 0.053 0.000 2.522 303 A HA 0.309 4.628 4.320 -0.001 0.000 0.285 303 A C -1.580 176.084 177.584 0.134 0.000 1.198 303 A CA -0.583 51.503 52.037 0.082 0.000 0.742 303 A CB 0.260 19.296 19.000 0.059 0.000 1.176 303 A HN 0.819 nan 8.150 nan 0.000 0.444 304 H N 0.154 119.272 119.070 0.081 0.000 2.487 304 H HA 0.496 5.052 4.556 -0.001 0.000 0.333 304 H C 0.751 176.216 175.328 0.229 0.000 1.114 304 H CA 0.448 56.556 56.048 0.101 0.000 1.310 304 H CB 0.995 30.767 29.762 0.018 0.000 1.462 304 H HN 0.794 nan 8.280 nan 0.000 0.516 305 H N 2.162 121.100 119.070 -0.220 0.000 2.604 305 H HA 0.130 4.686 4.556 -0.001 0.000 0.273 305 H C -0.109 175.346 175.328 0.211 0.000 0.971 305 H CA 0.754 56.811 56.048 0.014 0.000 1.249 305 H CB 0.194 29.900 29.762 -0.094 0.000 1.449 305 H HN 0.891 nan 8.280 nan 0.000 0.512 306 H N 0.000 119.088 119.070 0.030 0.000 2.539 306 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 306 H CA 0.000 56.121 56.048 0.121 0.000 1.023 306 H CB 0.000 29.818 29.762 0.094 0.000 1.292 306 H HN 0.000 nan 8.280 nan 0.000 0.496