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 2q4e_1_B DATA FIRST_RESID 6 DATA SEQUENCE QIRIGVXGCA DIARKVSRAI HLAPNATISG VASRSLEKAK AFATANNYPE DATA SEQUENCE STKIHGSYES LLEDPEIDAL YVPLPTSLHV EWAIKAAEKG KHILLEKPVA DATA SEQUENCE XNVTEFDKIV DACEANGVQI XDGTXWVHNP RTALLKEFLS DSERFGQLKT DATA SEQUENCE VQSCFSFAGD EDFLKNDIRV KPGLDGLGAL GDAGWYAIRA TLLANNFELP DATA SEQUENCE KTVTAFPGAV LNEAGVILSC GASLSWEDGR TATIYCSFLA NLTXEITAIG DATA SEQUENCE TKGTLRVHDF IIPYKETEAS FTTSTKAWFN DLVTAWVSPP SEHTVKTELP DATA SEQUENCE QEACXVREFA XXXXXIKNNG AKPDGYWPSI SRKTQLVVDA VKESVDKNYQ DATA SEQUENCE QISLS 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 175.957 176.000 -0.071 0.000 1.003 6 Q CA 0.000 55.765 55.803 -0.064 0.000 1.022 6 Q CB 0.000 28.704 28.738 -0.057 0.000 1.108 7 I N 3.881 124.392 120.570 -0.098 0.000 2.347 7 I HA 0.187 4.357 4.170 -0.001 0.000 0.294 7 I C 0.315 176.389 176.117 -0.072 0.000 1.090 7 I CA 0.185 61.427 61.300 -0.097 0.000 1.314 7 I CB 0.240 38.153 38.000 -0.144 0.000 1.423 7 I HN -0.078 nan 8.210 nan 0.000 0.503 8 R N 7.013 127.492 120.500 -0.035 0.000 2.316 8 R HA 0.489 4.828 4.340 -0.001 0.000 0.314 8 R C -0.452 175.858 176.300 0.017 0.000 1.069 8 R CA -0.193 55.900 56.100 -0.013 0.000 0.959 8 R CB 0.756 31.060 30.300 0.006 0.000 0.987 8 R HN 0.477 nan 8.270 nan 0.000 0.446 9 I N 1.146 121.726 120.570 0.017 0.000 2.530 9 I HA 0.415 4.585 4.170 -0.001 0.000 0.297 9 I C 0.646 176.803 176.117 0.068 0.000 1.011 9 I CA -0.733 60.605 61.300 0.063 0.000 1.107 9 I CB 2.261 40.303 38.000 0.069 0.000 1.285 9 I HN 0.602 nan 8.210 nan 0.000 0.436 10 G N 4.055 112.908 108.800 0.087 0.000 2.453 10 G HA2 0.698 4.657 3.960 -0.001 0.000 0.323 10 G HA3 0.698 4.657 3.960 -0.001 0.000 0.323 10 G C -0.905 174.046 174.900 0.084 0.000 1.198 10 G CA -0.388 44.760 45.100 0.080 0.000 0.959 10 G HN 0.345 nan 8.290 nan 0.000 0.482 14 C N 3.126 122.133 119.300 -0.487 0.000 3.424 14 C HA 0.556 5.015 4.460 -0.001 0.000 0.577 14 C C 1.660 176.328 174.990 -0.537 0.000 1.086 14 C CA 0.052 58.527 59.018 -0.905 0.000 1.153 14 C CB -2.188 24.934 27.740 -1.030 0.000 1.411 14 C HN 0.897 nan 8.230 nan 0.000 0.636 15 A N 0.989 123.620 122.820 -0.315 0.000 2.332 15 A HA 0.238 4.558 4.320 -0.001 0.000 0.258 15 A C 1.325 178.937 177.584 0.047 0.000 1.087 15 A CA -0.052 51.926 52.037 -0.098 0.000 0.802 15 A CB 0.288 19.245 19.000 -0.072 0.000 1.042 15 A HN 0.628 nan 8.150 nan 0.000 0.489 16 D N 0.417 120.878 120.400 0.101 0.000 2.178 16 D HA -0.173 4.466 4.640 -0.001 0.000 0.201 16 D C 1.264 177.672 176.300 0.180 0.000 0.980 16 D CA 1.511 55.609 54.000 0.163 0.000 0.842 16 D CB -0.054 40.816 40.800 0.117 0.000 0.948 16 D HN 0.415 nan 8.370 nan 0.000 0.472 17 I N -0.038 120.629 120.570 0.162 0.000 3.001 17 I HA 0.074 4.243 4.170 -0.001 0.000 0.268 17 I C 1.798 178.080 176.117 0.276 0.000 1.267 17 I CA 0.622 62.036 61.300 0.190 0.000 1.472 17 I CB -0.516 37.596 38.000 0.188 0.000 1.089 17 I HN 0.053 nan 8.210 nan 0.000 0.468 18 A N 0.336 123.349 122.820 0.322 0.000 2.066 18 A HA -0.118 4.201 4.320 -0.001 0.000 0.218 18 A C 2.388 180.232 177.584 0.434 0.000 1.157 18 A CA 1.012 53.331 52.037 0.471 0.000 0.670 18 A CB -0.491 18.717 19.000 0.348 0.000 0.804 18 A HN 0.435 nan 8.150 nan 0.000 0.453 19 R N -0.232 120.483 120.500 0.358 0.000 2.073 19 R HA -0.127 4.212 4.340 -0.001 0.000 0.234 19 R C 2.330 178.711 176.300 0.134 0.000 1.134 19 R CA 1.664 57.886 56.100 0.203 0.000 0.952 19 R CB -0.293 30.070 30.300 0.104 0.000 0.850 19 R HN 0.577 nan 8.270 nan 0.000 0.433 20 K N 0.880 121.348 120.400 0.113 0.000 2.025 20 K HA -0.101 4.219 4.320 -0.001 0.000 0.207 20 K C 1.916 178.529 176.600 0.022 0.000 1.049 20 K CA 1.306 57.629 56.287 0.060 0.000 0.933 20 K CB 0.078 32.610 32.500 0.054 0.000 0.714 20 K HN -0.011 nan 8.250 nan 0.000 0.438 21 V N 1.127 121.039 119.914 -0.004 0.000 2.626 21 V HA -0.181 3.939 4.120 -0.001 0.000 0.252 21 V C 2.113 178.144 176.094 -0.106 0.000 1.067 21 V CA 1.774 63.969 62.300 -0.175 0.000 1.081 21 V CB -0.169 31.307 31.823 -0.578 0.000 0.686 21 V HN 0.328 nan 8.190 nan 0.000 0.468 22 S N -0.391 115.338 115.700 0.048 0.000 2.382 22 S HA -0.201 4.268 4.470 -0.001 0.000 0.228 22 S C 2.126 176.748 174.600 0.037 0.000 1.027 22 S CA 1.504 59.761 58.200 0.096 0.000 0.991 22 S CB -0.335 63.037 63.200 0.287 0.000 0.823 22 S HN 0.577 nan 8.310 nan 0.000 0.469 23 R N 1.044 121.565 120.500 0.036 0.000 2.115 23 R HA 0.018 4.358 4.340 -0.001 0.000 0.230 23 R C 2.223 178.524 176.300 0.002 0.000 1.111 23 R CA 1.084 57.198 56.100 0.023 0.000 0.976 23 R CB -0.319 29.993 30.300 0.020 0.000 0.870 23 R HN 0.383 nan 8.270 nan 0.000 0.445 24 A N 1.002 123.804 122.820 -0.031 0.000 1.929 24 A HA -0.063 4.257 4.320 -0.001 0.000 0.216 24 A C 2.072 179.615 177.584 -0.068 0.000 1.176 24 A CA 0.880 52.882 52.037 -0.058 0.000 0.628 24 A CB -0.332 18.606 19.000 -0.104 0.000 0.816 24 A HN 0.306 nan 8.150 nan 0.000 0.444 25 I N -1.330 119.193 120.570 -0.078 0.000 2.163 25 I HA -0.235 3.934 4.170 -0.001 0.000 0.243 25 I C 2.204 178.270 176.117 -0.085 0.000 1.085 25 I CA 1.457 62.701 61.300 -0.094 0.000 1.347 25 I CB -0.292 37.651 38.000 -0.094 0.000 1.044 25 I HN 0.394 nan 8.210 nan 0.000 0.408 26 H N 0.477 119.503 119.070 -0.073 0.000 2.517 26 H HA 0.252 4.808 4.556 -0.001 0.000 0.282 26 H C 1.543 176.842 175.328 -0.048 0.000 1.023 26 H CA 0.258 56.268 56.048 -0.064 0.000 1.169 26 H CB 0.381 30.100 29.762 -0.072 0.000 1.454 26 H HN 0.293 nan 8.280 nan 0.000 0.556 27 L N -0.278 120.999 121.223 0.090 0.000 2.591 27 L HA 0.108 4.448 4.340 -0.001 0.000 0.228 27 L C 2.177 179.067 176.870 0.033 0.000 1.133 27 L CA 0.322 55.198 54.840 0.060 0.000 0.880 27 L CB -0.229 41.843 42.059 0.021 0.000 1.033 27 L HN 0.200 nan 8.230 nan 0.000 0.450 28 A N 2.453 125.273 122.820 0.000 0.000 2.623 28 A HA -0.255 4.065 4.320 -0.001 0.000 0.245 28 A C -0.622 176.941 177.584 -0.035 0.000 1.768 28 A CA 2.490 54.491 52.037 -0.060 0.000 1.045 28 A CB -2.233 16.672 19.000 -0.157 0.000 0.578 28 A HN 0.352 nan 8.150 nan 0.000 0.475 29 P HA 0.090 nan 4.420 nan 0.000 0.258 29 P C -0.423 176.834 177.300 -0.071 0.000 1.416 29 P CA 0.529 63.620 63.100 -0.016 0.000 0.927 29 P CB -0.465 31.248 31.700 0.022 0.000 1.444 30 N N 0.186 118.826 118.700 -0.100 0.000 2.321 30 N HA 0.358 5.098 4.740 -0.001 0.000 0.242 30 N C -0.247 175.171 175.510 -0.153 0.000 1.141 30 N CA -0.670 52.313 53.050 -0.111 0.000 0.864 30 N CB 0.388 38.819 38.487 -0.093 0.000 1.100 30 N HN -0.017 nan 8.380 nan 0.000 0.510 31 A N -1.189 121.497 122.820 -0.222 0.000 2.604 31 A HA 0.741 5.061 4.320 -0.001 0.000 0.295 31 A C -1.061 176.257 177.584 -0.443 0.000 1.067 31 A CA -0.511 51.380 52.037 -0.244 0.000 0.683 31 A CB 1.526 20.423 19.000 -0.172 0.000 1.281 31 A HN 0.141 nan 8.150 nan 0.000 0.407 32 T N 0.089 114.437 114.554 -0.344 0.000 2.792 32 T HA 0.600 4.949 4.350 -0.001 0.000 0.303 32 T C -1.461 173.141 174.700 -0.163 0.000 1.310 32 T CA -0.443 61.423 62.100 -0.390 0.000 1.007 32 T CB 0.805 69.501 68.868 -0.286 0.000 1.335 32 T HN 0.644 nan 8.240 nan 0.000 0.504 33 I N 3.299 123.799 120.570 -0.117 0.000 2.301 33 I HA 0.267 4.437 4.170 -0.001 0.000 0.292 33 I C 0.773 176.828 176.117 -0.104 0.000 1.046 33 I CA -0.206 60.985 61.300 -0.181 0.000 1.282 33 I CB 1.441 39.151 38.000 -0.483 0.000 1.409 33 I HN 0.554 nan 8.210 nan 0.000 0.484 34 S N 3.762 119.440 115.700 -0.037 0.000 2.505 34 S HA 0.333 4.803 4.470 -0.001 0.000 0.216 34 S C 0.633 175.272 174.600 0.065 0.000 1.018 34 S CA -0.157 58.051 58.200 0.013 0.000 0.911 34 S CB 0.998 64.210 63.200 0.020 0.000 0.818 34 S HN 0.840 nan 8.310 nan 0.000 0.497 35 G N 0.406 109.262 108.800 0.094 0.000 2.632 35 G HA2 0.559 4.519 3.960 -0.001 0.000 0.292 35 G HA3 0.559 4.519 3.960 -0.001 0.000 0.292 35 G C -2.171 172.863 174.900 0.223 0.000 1.465 35 G CA -0.453 44.752 45.100 0.175 0.000 0.824 35 G HN 0.202 nan 8.290 nan 0.000 0.509 36 V N -0.269 119.799 119.914 0.257 0.000 2.969 36 V HA 0.915 5.034 4.120 -0.001 0.000 0.304 36 V C -0.436 175.740 176.094 0.135 0.000 1.192 36 V CA 0.354 62.781 62.300 0.211 0.000 0.962 36 V CB 1.628 33.651 31.823 0.335 0.000 1.045 36 V HN 2.104 nan 8.190 nan 0.000 0.428 37 A N 3.785 126.597 122.820 -0.013 0.000 2.470 37 A HA 1.046 5.366 4.320 -0.001 0.000 0.271 37 A C -0.259 177.255 177.584 -0.117 0.000 1.269 37 A CA -0.063 51.953 52.037 -0.034 0.000 0.828 37 A CB 1.942 20.845 19.000 -0.161 0.000 1.374 37 A HN 2.028 nan 8.150 nan 0.000 0.454 38 S N -2.307 113.377 115.700 -0.027 0.000 2.712 38 S HA 0.264 4.733 4.470 -0.001 0.000 0.279 38 S C 0.071 174.792 174.600 0.201 0.000 1.025 38 S CA -0.376 57.865 58.200 0.069 0.000 0.861 38 S CB 0.588 63.778 63.200 -0.017 0.000 1.091 38 S HN 0.680 nan 8.310 nan 0.000 0.457 39 R N 0.916 121.524 120.500 0.180 0.000 2.189 39 R HA 0.072 4.411 4.340 -0.001 0.000 0.223 39 R C 0.483 176.776 176.300 -0.011 0.000 1.092 39 R CA 1.114 57.191 56.100 -0.038 0.000 0.989 39 R CB -0.023 30.168 30.300 -0.182 0.000 0.876 39 R HN 0.408 nan 8.270 nan 0.000 0.457 40 S N -0.163 115.544 115.700 0.012 0.000 2.519 40 S HA 0.176 4.646 4.470 -0.001 0.000 0.309 40 S C 0.445 175.057 174.600 0.020 0.000 1.100 40 S CA -0.775 57.430 58.200 0.008 0.000 1.059 40 S CB 1.528 64.727 63.200 -0.003 0.000 1.008 40 S HN 0.116 nan 8.310 nan 0.000 0.478 41 L N 4.513 125.750 121.223 0.024 0.000 2.093 41 L HA 0.127 4.466 4.340 -0.001 0.000 0.208 41 L C 2.371 179.254 176.870 0.021 0.000 1.085 41 L CA 1.897 56.753 54.840 0.027 0.000 0.755 41 L CB -0.607 41.466 42.059 0.023 0.000 0.904 41 L HN 0.826 nan 8.230 nan 0.000 0.435 42 E N 0.129 120.338 120.200 0.015 0.000 2.077 42 E HA -0.295 4.054 4.350 -0.001 0.000 0.193 42 E C 2.186 178.799 176.600 0.021 0.000 0.989 42 E CA 1.418 57.827 56.400 0.014 0.000 0.800 42 E CB -0.034 29.672 29.700 0.010 0.000 0.746 42 E HN 0.538 nan 8.360 nan 0.000 0.452 43 K N -0.282 120.130 120.400 0.020 0.000 2.217 43 K HA -0.027 4.292 4.320 -0.001 0.000 0.202 43 K C 1.885 178.513 176.600 0.046 0.000 1.051 43 K CA 0.927 57.231 56.287 0.028 0.000 0.952 43 K CB 0.002 32.507 32.500 0.007 0.000 0.736 43 K HN 0.051 nan 8.250 nan 0.000 0.453 44 A N 1.018 123.856 122.820 0.030 0.000 1.970 44 A HA -0.084 4.235 4.320 -0.001 0.000 0.216 44 A C 1.930 179.552 177.584 0.064 0.000 1.170 44 A CA 1.107 53.168 52.037 0.041 0.000 0.645 44 A CB -0.222 18.794 19.000 0.026 0.000 0.816 44 A HN 0.269 nan 8.150 nan 0.000 0.447 45 K N -0.068 120.357 120.400 0.041 0.000 2.097 45 K HA -0.011 4.309 4.320 -0.001 0.000 0.205 45 K C 2.068 178.680 176.600 0.020 0.000 1.050 45 K CA 1.160 57.463 56.287 0.027 0.000 0.938 45 K CB -0.276 32.234 32.500 0.017 0.000 0.718 45 K HN 0.345 nan 8.250 nan 0.000 0.442 46 A N 0.305 123.145 122.820 0.032 0.000 1.898 46 A HA -0.117 4.202 4.320 -0.001 0.000 0.216 46 A C 1.986 179.571 177.584 0.002 0.000 1.181 46 A CA 1.078 53.125 52.037 0.018 0.000 0.620 46 A CB -0.745 18.274 19.000 0.032 0.000 0.819 46 A HN 0.447 nan 8.150 nan 0.000 0.442 47 F N 0.913 120.791 119.950 -0.120 0.000 2.075 47 F HA -0.094 4.432 4.527 -0.001 0.000 0.297 47 F C 2.638 178.233 175.800 -0.342 0.000 1.113 47 F CA 1.300 59.182 58.000 -0.196 0.000 1.218 47 F CB -0.514 38.368 39.000 -0.196 0.000 0.984 47 F HN 0.257 nan 8.300 nan 0.000 0.472 48 A N -0.661 122.041 122.820 -0.196 0.000 1.892 48 A HA -0.246 4.074 4.320 -0.001 0.000 0.218 48 A C 2.193 179.645 177.584 -0.219 0.000 1.188 48 A CA 2.634 54.452 52.037 -0.365 0.000 0.631 48 A CB -1.460 17.522 19.000 -0.030 0.000 0.822 48 A HN 0.461 nan 8.150 nan 0.000 0.447 49 T N -0.083 114.400 114.554 -0.119 0.000 2.812 49 T HA 0.129 4.478 4.350 -0.001 0.000 0.264 49 T C 2.273 176.905 174.700 -0.113 0.000 1.042 49 T CA 1.329 63.387 62.100 -0.070 0.000 1.140 49 T CB -0.496 68.349 68.868 -0.039 0.000 0.870 49 T HN 0.615 nan 8.240 nan 0.000 0.445 50 A N 2.948 125.664 122.820 -0.173 0.000 1.859 50 A HA -0.169 4.151 4.320 -0.001 0.000 0.217 50 A C 1.976 179.430 177.584 -0.217 0.000 1.198 50 A CA 1.534 53.458 52.037 -0.188 0.000 0.629 50 A CB -0.660 18.204 19.000 -0.226 0.000 0.830 50 A HN 0.459 nan 8.150 nan 0.000 0.446 51 N N 0.179 118.661 118.700 -0.365 0.000 2.434 51 N HA -0.052 4.687 4.740 -0.001 0.000 0.196 51 N C 0.019 175.510 175.510 -0.032 0.000 1.183 51 N CA 0.727 53.615 53.050 -0.269 0.000 0.849 51 N CB -0.298 37.885 38.487 -0.506 0.000 0.992 51 N HN 0.580 nan 8.380 nan 0.000 0.460 52 N N 0.565 119.254 118.700 -0.018 0.000 2.708 52 N HA -0.234 4.506 4.740 -0.001 0.000 0.255 52 N C -1.393 174.237 175.510 0.201 0.000 1.046 52 N CA 0.333 53.421 53.050 0.063 0.000 0.715 52 N CB -1.645 36.858 38.487 0.028 0.000 0.895 52 N HN 0.142 nan 8.380 nan 0.000 0.545 53 Y N 0.438 120.719 120.300 -0.032 0.000 2.304 53 Y HA 0.406 4.956 4.550 -0.001 0.000 0.327 53 Y C -1.433 174.472 175.900 0.008 0.000 1.209 53 Y CA -2.209 55.895 58.100 0.006 0.000 1.299 53 Y CB 0.333 38.814 38.460 0.034 0.000 1.249 53 Y HN 0.204 nan 8.280 nan 0.000 0.519 54 P HA 0.054 nan 4.420 nan 0.000 0.271 54 P C 0.112 177.452 177.300 0.068 0.000 1.216 54 P CA -0.181 62.950 63.100 0.052 0.000 0.776 54 P CB 0.915 32.621 31.700 0.010 0.000 0.881 55 E N 1.467 121.695 120.200 0.047 0.000 2.208 55 E HA -0.275 4.074 4.350 -0.001 0.000 0.202 55 E C 1.539 178.162 176.600 0.039 0.000 1.014 55 E CA 1.911 58.335 56.400 0.041 0.000 0.819 55 E CB -0.838 28.877 29.700 0.024 0.000 0.735 55 E HN 0.490 nan 8.360 nan 0.000 0.469 56 S N 0.490 116.210 115.700 0.034 0.000 2.442 56 S HA -0.096 4.374 4.470 -0.001 0.000 0.236 56 S C 1.027 175.651 174.600 0.040 0.000 1.007 56 S CA 0.844 59.062 58.200 0.030 0.000 0.965 56 S CB -0.795 62.419 63.200 0.024 0.000 0.773 56 S HN 0.199 nan 8.310 nan 0.000 0.504 57 T N 3.630 118.220 114.554 0.061 0.000 2.829 57 T HA 0.115 4.465 4.350 -0.001 0.000 0.293 57 T C -0.074 174.675 174.700 0.081 0.000 0.970 57 T CA 0.129 62.284 62.100 0.092 0.000 1.168 57 T CB 0.269 69.243 68.868 0.177 0.000 0.911 57 T HN 0.328 nan 8.240 nan 0.000 0.535 58 K N 3.525 123.962 120.400 0.062 0.000 2.315 58 K HA 0.170 4.490 4.320 -0.001 0.000 0.291 58 K C -0.226 176.344 176.600 -0.049 0.000 1.074 58 K CA -0.518 55.755 56.287 -0.023 0.000 0.936 58 K CB 0.232 32.702 32.500 -0.051 0.000 1.049 58 K HN 0.420 nan 8.250 nan 0.000 0.471 59 I N 4.504 125.042 120.570 -0.053 0.000 2.494 59 I HA -0.059 4.110 4.170 -0.001 0.000 0.289 59 I C 0.606 176.652 176.117 -0.118 0.000 1.106 59 I CA 0.301 61.591 61.300 -0.016 0.000 1.369 59 I CB -0.137 37.871 38.000 0.014 0.000 1.410 59 I HN 0.348 nan 8.210 nan 0.000 0.523 60 H N 5.093 124.185 119.070 0.037 0.000 2.552 60 H HA 0.306 4.862 4.556 -0.001 0.000 0.311 60 H C 0.929 176.268 175.328 0.019 0.000 1.071 60 H CA -0.231 55.832 56.048 0.024 0.000 1.307 60 H CB 1.651 31.421 29.762 0.014 0.000 1.416 60 H HN 0.721 nan 8.280 nan 0.000 0.464 61 G N 2.097 110.980 108.800 0.138 0.000 3.440 61 G HA2 0.137 4.096 3.960 -0.001 0.000 0.263 61 G HA3 0.137 4.096 3.960 -0.001 0.000 0.263 61 G C 0.150 175.114 174.900 0.106 0.000 1.236 61 G CA 0.046 45.202 45.100 0.093 0.000 0.927 61 G HN 0.473 nan 8.290 nan 0.000 0.530 62 S N -2.107 113.683 115.700 0.150 0.000 2.580 62 S HA 0.342 4.812 4.470 -0.001 0.000 0.281 62 S C 0.085 174.783 174.600 0.163 0.000 1.129 62 S CA -0.654 57.634 58.200 0.147 0.000 0.862 62 S CB 0.411 63.674 63.200 0.105 0.000 1.090 62 S HN 0.018 nan 8.310 nan 0.000 0.451 63 Y N 2.044 122.234 120.300 -0.184 0.000 2.060 63 Y HA 0.007 4.556 4.550 -0.001 0.000 0.276 63 Y C 2.576 178.418 175.900 -0.097 0.000 1.127 63 Y CA 1.943 59.889 58.100 -0.258 0.000 1.104 63 Y CB -0.987 37.080 38.460 -0.655 0.000 0.983 63 Y HN 0.875 nan 8.280 nan 0.000 0.483 64 E N 0.144 120.486 120.200 0.236 0.000 2.147 64 E HA -0.231 4.119 4.350 -0.001 0.000 0.199 64 E C 2.513 179.157 176.600 0.073 0.000 1.005 64 E CA 1.728 58.264 56.400 0.226 0.000 0.810 64 E CB -0.526 29.318 29.700 0.240 0.000 0.736 64 E HN 0.251 nan 8.360 nan 0.000 0.460 65 S N -1.097 114.626 115.700 0.039 0.000 2.370 65 S HA -0.156 4.313 4.470 -0.001 0.000 0.226 65 S C 1.842 176.234 174.600 -0.346 0.000 1.033 65 S CA 1.288 59.479 58.200 -0.015 0.000 1.011 65 S CB -0.457 62.831 63.200 0.148 0.000 0.852 65 S HN 0.374 nan 8.310 nan 0.000 0.457 66 L N 1.495 122.380 121.223 -0.564 0.000 2.093 66 L HA 0.122 4.461 4.340 -0.001 0.000 0.208 66 L C 2.062 178.744 176.870 -0.313 0.000 1.085 66 L CA 1.580 55.947 54.840 -0.788 0.000 0.755 66 L CB -0.623 41.148 42.059 -0.480 0.000 0.904 66 L HN 0.386 nan 8.230 nan 0.000 0.435 67 L N -0.644 120.493 121.223 -0.144 0.000 2.056 67 L HA -0.173 4.167 4.340 -0.001 0.000 0.207 67 L C 2.043 178.892 176.870 -0.034 0.000 1.078 67 L CA 1.324 56.137 54.840 -0.045 0.000 0.749 67 L CB -0.622 41.462 42.059 0.040 0.000 0.901 67 L HN 0.301 nan 8.230 nan 0.000 0.433 68 E N -0.341 119.842 120.200 -0.027 0.000 2.485 68 E HA -0.094 4.255 4.350 -0.001 0.000 0.194 68 E C 0.094 176.698 176.600 0.006 0.000 1.098 68 E CA -0.123 56.276 56.400 -0.001 0.000 0.878 68 E CB -0.123 29.589 29.700 0.021 0.000 0.939 68 E HN 0.255 nan 8.360 nan 0.000 0.503 69 D N 1.645 122.036 120.400 -0.016 0.000 2.393 69 D HA 0.024 4.664 4.640 -0.001 0.000 0.232 69 D C -1.426 174.894 176.300 0.034 0.000 1.192 69 D CA -2.198 51.825 54.000 0.038 0.000 0.882 69 D CB 1.153 41.989 40.800 0.059 0.000 1.038 69 D HN -0.010 nan 8.370 nan 0.000 0.499 70 P HA -0.132 nan 4.420 nan 0.000 0.226 70 P C 0.522 177.839 177.300 0.028 0.000 1.146 70 P CA 0.762 63.877 63.100 0.025 0.000 0.773 70 P CB 0.180 31.894 31.700 0.023 0.000 0.772 71 E N 0.007 120.233 120.200 0.042 0.000 2.411 71 E HA 0.155 4.504 4.350 -0.001 0.000 0.204 71 E C -0.207 176.419 176.600 0.044 0.000 1.059 71 E CA -0.366 56.058 56.400 0.040 0.000 1.112 71 E CB 0.024 29.751 29.700 0.044 0.000 1.168 71 E HN 0.152 nan 8.360 nan 0.000 0.445 72 I N 2.564 123.158 120.570 0.039 0.000 2.521 72 I HA 0.115 4.285 4.170 -0.001 0.000 0.277 72 I C 0.525 176.665 176.117 0.039 0.000 1.054 72 I CA -0.615 60.710 61.300 0.041 0.000 1.117 72 I CB 1.319 39.343 38.000 0.040 0.000 1.217 72 I HN -0.007 nan 8.210 nan 0.000 0.469 73 D N 4.197 124.626 120.400 0.048 0.000 2.103 73 D HA -0.079 4.561 4.640 -0.001 0.000 0.190 73 D C 0.951 177.337 176.300 0.144 0.000 0.997 73 D CA 1.479 55.528 54.000 0.081 0.000 0.833 73 D CB 0.717 41.557 40.800 0.066 0.000 0.961 73 D HN 0.585 nan 8.370 nan 0.000 0.447 74 A N -0.590 122.320 122.820 0.149 0.000 2.486 74 A HA 0.727 5.046 4.320 -0.001 0.000 0.289 74 A C -1.194 176.507 177.584 0.193 0.000 1.176 74 A CA -0.586 51.589 52.037 0.230 0.000 0.757 74 A CB 1.495 20.679 19.000 0.306 0.000 1.337 74 A HN 0.103 nan 8.150 nan 0.000 0.423 75 L N 0.035 121.394 121.223 0.227 0.000 2.388 75 L HA 0.482 4.821 4.340 -0.001 0.000 0.264 75 L C -1.449 175.508 176.870 0.144 0.000 0.998 75 L CA -0.743 54.179 54.840 0.138 0.000 0.817 75 L CB 2.148 44.234 42.059 0.045 0.000 1.338 75 L HN 0.790 nan 8.230 nan 0.000 0.414 76 Y N 2.121 122.399 120.300 -0.037 0.000 2.328 76 Y HA 0.577 5.126 4.550 -0.001 0.000 0.337 76 Y C -0.856 174.976 175.900 -0.112 0.000 0.966 76 Y CA -1.178 56.863 58.100 -0.098 0.000 1.136 76 Y CB 1.548 39.970 38.460 -0.062 0.000 1.170 76 Y HN 0.178 nan 8.280 nan 0.000 0.470 77 V N 9.728 129.353 119.914 -0.482 0.000 2.235 77 V HA 0.281 4.401 4.120 -0.001 0.000 0.266 77 V C -2.106 173.625 176.094 -0.605 0.000 1.055 77 V CA -1.296 60.692 62.300 -0.520 0.000 0.844 77 V CB 0.818 32.445 31.823 -0.326 0.000 1.097 77 V HN 0.725 nan 8.190 nan 0.000 0.453 78 P HA 0.185 nan 4.420 nan 0.000 0.235 78 P C 0.048 177.233 177.300 -0.192 0.000 1.725 78 P CA 0.020 62.839 63.100 -0.469 0.000 0.894 78 P CB 0.320 31.710 31.700 -0.516 0.000 1.704 79 L N 0.718 121.881 121.223 -0.101 0.000 2.421 79 L HA 0.369 4.709 4.340 -0.001 0.000 0.263 79 L C -1.926 175.066 176.870 0.203 0.000 1.122 79 L CA -2.523 52.349 54.840 0.052 0.000 0.804 79 L CB 0.076 42.188 42.059 0.088 0.000 1.150 79 L HN -0.148 nan 8.230 nan 0.000 0.457 80 P HA -0.007 nan 4.420 nan 0.000 0.266 80 P C 0.515 177.696 177.300 -0.198 0.000 1.193 80 P CA 0.077 63.167 63.100 -0.016 0.000 0.770 80 P CB 0.471 32.166 31.700 -0.008 0.000 0.836 81 T N 0.966 115.297 114.554 -0.372 0.000 2.592 81 T HA -0.248 4.101 4.350 -0.001 0.000 0.267 81 T C 1.828 176.274 174.700 -0.423 0.000 1.060 81 T CA 2.456 64.156 62.100 -0.666 0.000 1.167 81 T CB -1.138 67.548 68.868 -0.303 0.000 0.863 81 T HN 0.634 nan 8.240 nan 0.000 0.431 82 S N 1.641 117.250 115.700 -0.152 0.000 2.419 82 S HA -0.072 4.398 4.470 -0.001 0.000 0.235 82 S C 1.762 176.406 174.600 0.074 0.000 1.019 82 S CA 0.901 59.085 58.200 -0.027 0.000 0.982 82 S CB -0.611 62.587 63.200 -0.003 0.000 0.789 82 S HN 0.272 nan 8.310 nan 0.000 0.490 83 L N 1.175 122.484 121.223 0.143 0.000 2.599 83 L HA 0.247 4.587 4.340 -0.001 0.000 0.230 83 L C 2.190 179.348 176.870 0.480 0.000 1.141 83 L CA 0.787 55.844 54.840 0.362 0.000 0.877 83 L CB -0.937 41.342 42.059 0.366 0.000 1.009 83 L HN 0.458 nan 8.230 nan 0.000 0.447 84 H N -1.915 117.257 119.070 0.170 0.000 2.276 84 H HA -0.141 4.415 4.556 -0.001 0.000 0.301 84 H C 2.271 177.677 175.328 0.130 0.000 1.073 84 H CA 1.346 57.484 56.048 0.150 0.000 1.311 84 H CB 0.002 29.832 29.762 0.112 0.000 1.379 84 H HN 0.151 nan 8.280 nan 0.000 0.494 85 V N 1.174 121.229 119.914 0.234 0.000 2.453 85 V HA -0.267 3.853 4.120 -0.001 0.000 0.252 85 V C 2.206 178.318 176.094 0.031 0.000 1.068 85 V CA 2.230 64.601 62.300 0.118 0.000 1.070 85 V CB -0.319 31.554 31.823 0.085 0.000 0.664 85 V HN 0.456 nan 8.190 nan 0.000 0.461 86 E N -1.461 118.734 120.200 -0.008 0.000 2.021 86 E HA -0.202 4.147 4.350 -0.001 0.000 0.189 86 E C 1.961 178.382 176.600 -0.298 0.000 0.980 86 E CA 1.525 57.788 56.400 -0.229 0.000 0.803 86 E CB -0.357 29.095 29.700 -0.413 0.000 0.766 86 E HN 0.762 nan 8.360 nan 0.000 0.449 87 W N 0.589 121.926 121.300 0.062 0.000 2.519 87 W HA 0.127 4.786 4.660 -0.001 0.000 0.266 87 W C 2.281 178.812 176.519 0.019 0.000 1.253 87 W CA 0.566 57.946 57.345 0.059 0.000 1.274 87 W CB -0.041 29.488 29.460 0.115 0.000 1.114 87 W HN 0.221 nan 8.180 nan 0.000 0.596 88 A N 0.630 123.557 122.820 0.177 0.000 1.854 88 A HA -0.135 4.185 4.320 -0.001 0.000 0.214 88 A C 1.867 179.478 177.584 0.045 0.000 1.192 88 A CA 1.430 53.517 52.037 0.083 0.000 0.611 88 A CB -0.907 18.125 19.000 0.054 0.000 0.832 88 A HN 0.213 nan 8.150 nan 0.000 0.442 89 I N -0.128 120.451 120.570 0.015 0.000 2.118 89 I HA -0.357 3.813 4.170 -0.001 0.000 0.241 89 I C 2.498 178.600 176.117 -0.025 0.000 1.070 89 I CA 1.978 63.265 61.300 -0.022 0.000 1.327 89 I CB -0.401 37.569 38.000 -0.049 0.000 1.034 89 I HN 0.334 nan 8.210 nan 0.000 0.405 90 K N 0.754 121.131 120.400 -0.039 0.000 2.074 90 K HA -0.228 4.091 4.320 -0.001 0.000 0.209 90 K C 2.232 178.843 176.600 0.019 0.000 1.048 90 K CA 1.695 57.965 56.287 -0.029 0.000 0.926 90 K CB -0.358 32.112 32.500 -0.050 0.000 0.713 90 K HN 0.382 nan 8.250 nan 0.000 0.444 91 A N 1.602 124.453 122.820 0.053 0.000 1.877 91 A HA -0.148 4.171 4.320 -0.001 0.000 0.216 91 A C 2.424 180.008 177.584 -0.000 0.000 1.186 91 A CA 1.946 54.007 52.037 0.040 0.000 0.620 91 A CB -0.783 18.248 19.000 0.052 0.000 0.822 91 A HN 0.353 nan 8.150 nan 0.000 0.443 92 A N -0.382 122.435 122.820 -0.005 0.000 1.940 92 A HA -0.164 4.155 4.320 -0.001 0.000 0.219 92 A C 1.833 179.394 177.584 -0.038 0.000 1.176 92 A CA 1.724 53.746 52.037 -0.026 0.000 0.631 92 A CB -0.451 18.538 19.000 -0.019 0.000 0.814 92 A HN 0.475 nan 8.150 nan 0.000 0.446 93 E N 0.055 120.238 120.200 -0.029 0.000 2.333 93 E HA -0.101 4.248 4.350 -0.001 0.000 0.198 93 E C 0.808 177.390 176.600 -0.030 0.000 1.007 93 E CA 0.727 57.109 56.400 -0.031 0.000 0.845 93 E CB -0.082 29.600 29.700 -0.031 0.000 0.766 93 E HN 0.426 nan 8.360 nan 0.000 0.507 94 K N -0.267 120.116 120.400 -0.028 0.000 2.437 94 K HA 0.164 4.483 4.320 -0.001 0.000 0.205 94 K C 0.702 177.272 176.600 -0.050 0.000 1.026 94 K CA 0.289 56.559 56.287 -0.027 0.000 1.153 94 K CB 0.721 33.214 32.500 -0.011 0.000 0.863 94 K HN 0.177 nan 8.250 nan 0.000 0.502 95 G N 2.277 111.031 108.800 -0.077 0.000 2.176 95 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.252 95 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.252 95 G C -0.298 174.475 174.900 -0.212 0.000 1.024 95 G CA 0.094 45.114 45.100 -0.134 0.000 0.755 95 G HN 0.087 nan 8.290 nan 0.000 0.507 96 K N 1.197 121.502 120.400 -0.158 0.000 2.240 96 K HA 0.407 4.726 4.320 -0.001 0.000 0.271 96 K C 0.649 177.174 176.600 -0.125 0.000 1.018 96 K CA -0.729 55.480 56.287 -0.130 0.000 0.874 96 K CB 0.762 33.247 32.500 -0.026 0.000 1.098 96 K HN 0.454 nan 8.250 nan 0.000 0.458 97 H N 2.055 121.176 119.070 0.085 0.000 2.730 97 H HA 0.285 4.840 4.556 -0.001 0.000 0.376 97 H C 0.274 175.764 175.328 0.270 0.000 1.299 97 H CA 0.230 56.375 56.048 0.162 0.000 1.447 97 H CB 0.836 30.653 29.762 0.091 0.000 1.493 97 H HN 0.399 nan 8.280 nan 0.000 0.619 98 I N 1.583 122.441 120.570 0.481 0.000 2.534 98 I HA 0.140 4.309 4.170 -0.001 0.000 0.288 98 I C -0.533 175.517 176.117 -0.110 0.000 1.077 98 I CA -0.349 61.075 61.300 0.207 0.000 1.051 98 I CB 2.434 40.492 38.000 0.096 0.000 1.234 98 I HN 0.156 nan 8.210 nan 0.000 0.425 99 L N 7.049 128.078 121.223 -0.324 0.000 2.335 99 L HA 0.485 4.825 4.340 -0.001 0.000 0.268 99 L C -1.253 175.523 176.870 -0.158 0.000 1.037 99 L CA -0.702 53.822 54.840 -0.527 0.000 0.895 99 L CB 0.931 42.613 42.059 -0.628 0.000 1.266 99 L HN 0.487 nan 8.230 nan 0.000 0.439 100 L N 3.578 124.722 121.223 -0.131 0.000 2.292 100 L HA 0.393 4.733 4.340 -0.001 0.000 0.284 100 L C 0.238 177.047 176.870 -0.101 0.000 1.065 100 L CA 0.116 54.863 54.840 -0.154 0.000 0.806 100 L CB 1.032 43.026 42.059 -0.108 0.000 1.175 100 L HN 0.424 nan 8.230 nan 0.000 0.431 101 E N 2.984 123.108 120.200 -0.127 0.000 2.383 101 E HA 0.132 4.481 4.350 -0.001 0.000 0.264 101 E C -0.520 176.032 176.600 -0.079 0.000 1.050 101 E CA -0.253 56.127 56.400 -0.034 0.000 0.896 101 E CB 0.803 30.505 29.700 0.004 0.000 0.982 101 E HN 0.486 nan 8.360 nan 0.000 0.424 102 K N 2.326 122.545 120.400 -0.303 0.000 2.118 102 K HA 0.419 4.738 4.320 -0.001 0.000 0.267 102 K C -2.344 173.872 176.600 -0.639 0.000 0.991 102 K CA -1.722 54.068 56.287 -0.829 0.000 0.916 102 K CB 0.008 31.527 32.500 -1.634 0.000 1.041 102 K HN 0.128 nan 8.250 nan 0.000 0.455 103 P HA -0.065 nan 4.420 nan 0.000 0.276 103 P C 1.082 178.148 177.300 -0.389 0.000 1.243 103 P CA -0.525 62.061 63.100 -0.855 0.000 0.768 103 P CB 1.117 32.709 31.700 -0.181 0.000 0.856 104 V N 1.502 121.203 119.914 -0.354 0.000 2.313 104 V HA -0.132 3.988 4.120 -0.001 0.000 0.253 104 V C 0.885 177.134 176.094 0.258 0.000 1.070 104 V CA 2.023 64.346 62.300 0.037 0.000 1.057 104 V CB -1.686 30.039 31.823 -0.165 0.000 0.653 104 V HN 0.807 nan 8.190 nan 0.000 0.450 108 V N 0.472 120.461 119.914 0.126 0.000 2.594 108 V HA -0.191 3.928 4.120 -0.001 0.000 0.253 108 V C 1.542 177.744 176.094 0.181 0.000 1.069 108 V CA 2.785 65.200 62.300 0.191 0.000 1.082 108 V CB -0.921 30.982 31.823 0.133 0.000 0.680 108 V HN 0.861 nan 8.190 nan 0.000 0.469 109 T N 0.200 114.820 114.554 0.111 0.000 2.708 109 T HA -0.197 4.152 4.350 -0.001 0.000 0.266 109 T C 1.651 176.400 174.700 0.082 0.000 1.037 109 T CA 2.042 64.188 62.100 0.076 0.000 1.146 109 T CB -0.264 68.632 68.868 0.048 0.000 0.865 109 T HN 0.685 nan 8.240 nan 0.000 0.435 110 E N 0.091 120.354 120.200 0.105 0.000 2.150 110 E HA -0.075 4.274 4.350 -0.001 0.000 0.193 110 E C 1.848 178.537 176.600 0.148 0.000 0.985 110 E CA 0.755 57.218 56.400 0.105 0.000 0.814 110 E CB -0.225 29.543 29.700 0.113 0.000 0.752 110 E HN 0.446 nan 8.360 nan 0.000 0.466 111 F N 2.335 122.321 119.950 0.060 0.000 2.325 111 F HA -0.098 4.429 4.527 -0.001 0.000 0.299 111 F C 1.578 177.412 175.800 0.057 0.000 1.090 111 F CA 1.051 59.095 58.000 0.075 0.000 1.392 111 F CB 0.122 39.180 39.000 0.098 0.000 1.053 111 F HN -0.134 nan 8.300 nan 0.000 0.521 112 D N 0.508 120.893 120.400 -0.025 0.000 2.117 112 D HA -0.163 4.476 4.640 -0.001 0.000 0.197 112 D C 2.125 178.335 176.300 -0.150 0.000 0.987 112 D CA 1.217 55.152 54.000 -0.109 0.000 0.829 112 D CB -0.207 40.588 40.800 -0.008 0.000 0.961 112 D HN 0.343 nan 8.370 nan 0.000 0.460 113 K N 0.611 120.960 120.400 -0.087 0.000 1.991 113 K HA -0.111 4.209 4.320 -0.001 0.000 0.212 113 K C 2.395 178.926 176.600 -0.116 0.000 1.049 113 K CA 0.823 57.065 56.287 -0.075 0.000 0.932 113 K CB -0.223 32.256 32.500 -0.036 0.000 0.717 113 K HN 0.134 nan 8.250 nan 0.000 0.441 114 I N 0.992 121.478 120.570 -0.141 0.000 2.145 114 I HA -0.345 3.825 4.170 -0.001 0.000 0.244 114 I C 2.332 178.317 176.117 -0.220 0.000 1.075 114 I CA 1.354 62.563 61.300 -0.153 0.000 1.332 114 I CB -0.496 37.425 38.000 -0.132 0.000 1.033 114 I HN -0.009 nan 8.210 nan 0.000 0.410 115 V N 0.731 120.407 119.914 -0.396 0.000 2.295 115 V HA -0.292 3.827 4.120 -0.001 0.000 0.246 115 V C 2.050 178.052 176.094 -0.152 0.000 1.049 115 V CA 2.103 64.211 62.300 -0.321 0.000 1.024 115 V CB -0.678 30.886 31.823 -0.431 0.000 0.648 115 V HN 0.410 nan 8.190 nan 0.000 0.447 116 D N 0.261 120.583 120.400 -0.131 0.000 2.218 116 D HA -0.092 4.547 4.640 -0.001 0.000 0.204 116 D C 2.159 178.425 176.300 -0.057 0.000 0.976 116 D CA 1.474 55.430 54.000 -0.073 0.000 0.853 116 D CB -0.182 40.582 40.800 -0.060 0.000 0.939 116 D HN 0.467 nan 8.370 nan 0.000 0.481 117 A N 0.356 123.136 122.820 -0.066 0.000 1.898 117 A HA -0.148 4.171 4.320 -0.001 0.000 0.216 117 A C 2.523 180.086 177.584 -0.036 0.000 1.181 117 A CA 1.013 53.021 52.037 -0.048 0.000 0.620 117 A CB -0.846 18.124 19.000 -0.050 0.000 0.819 117 A HN 0.325 nan 8.150 nan 0.000 0.442 118 C N -0.421 118.856 119.300 -0.037 0.000 2.429 118 C HA -0.094 4.365 4.460 -0.001 0.000 0.277 118 C C 2.652 177.646 174.990 0.006 0.000 1.262 118 C CA 1.133 60.147 59.018 -0.005 0.000 1.733 118 C CB -1.314 26.434 27.740 0.013 0.000 2.010 118 C HN 0.677 nan 8.230 nan 0.000 0.483 119 E N 1.221 121.418 120.200 -0.005 0.000 2.038 119 E HA -0.209 4.141 4.350 -0.001 0.000 0.195 119 E C 2.366 178.967 176.600 0.001 0.000 1.000 119 E CA 1.444 57.847 56.400 0.005 0.000 0.803 119 E CB -0.395 29.301 29.700 -0.006 0.000 0.750 119 E HN 0.644 nan 8.360 nan 0.000 0.448 120 A N 1.498 124.311 122.820 -0.011 0.000 2.093 120 A HA -0.198 4.121 4.320 -0.001 0.000 0.222 120 A C 1.539 179.116 177.584 -0.011 0.000 1.162 120 A CA 1.410 53.440 52.037 -0.013 0.000 0.655 120 A CB -0.275 18.713 19.000 -0.020 0.000 0.805 120 A HN 0.200 nan 8.150 nan 0.000 0.461 121 N N -1.932 116.761 118.700 -0.011 0.000 2.200 121 N HA 0.197 4.936 4.740 -0.001 0.000 0.224 121 N C 1.173 176.680 175.510 -0.004 0.000 1.179 121 N CA 0.748 53.787 53.050 -0.017 0.000 0.877 121 N CB 0.838 39.303 38.487 -0.036 0.000 1.072 121 N HN 0.538 nan 8.380 nan 0.000 0.519 122 G N 1.379 110.190 108.800 0.018 0.000 2.343 122 G HA2 -0.369 3.591 3.960 -0.001 0.000 0.264 122 G HA3 -0.369 3.591 3.960 -0.001 0.000 0.264 122 G C 0.583 175.540 174.900 0.095 0.000 0.989 122 G CA 1.126 46.254 45.100 0.046 0.000 0.627 122 G HN 0.336 nan 8.290 nan 0.000 0.549 123 V N -1.430 118.532 119.914 0.080 0.000 3.287 123 V HA 0.593 4.712 4.120 -0.001 0.000 0.306 123 V C 0.493 176.759 176.094 0.288 0.000 1.103 123 V CA 0.441 62.867 62.300 0.211 0.000 1.159 123 V CB 1.169 32.950 31.823 -0.070 0.000 1.036 123 V HN 0.619 nan 8.190 nan 0.000 0.487 124 Q N 1.499 121.569 119.800 0.451 0.000 2.230 124 Q HA 0.710 5.049 4.340 -0.001 0.000 0.253 124 Q C -0.737 175.500 176.000 0.395 0.000 0.919 124 Q CA -0.344 55.635 55.803 0.294 0.000 0.908 124 Q CB 1.570 30.379 28.738 0.118 0.000 1.245 124 Q HN 0.916 nan 8.270 nan 0.000 0.437 128 G N -0.649 108.183 108.800 0.054 0.000 3.061 128 G HA2 0.181 4.140 3.960 -0.001 0.000 0.208 128 G HA3 0.181 4.140 3.960 -0.001 0.000 0.208 128 G C 0.401 175.421 174.900 0.201 0.000 1.175 128 G CA 0.514 45.672 45.100 0.096 0.000 0.812 128 G HN 0.511 nan 8.290 nan 0.000 0.523 132 V N -0.732 118.869 119.914 -0.522 0.000 3.129 132 V HA 0.094 4.214 4.120 -0.001 0.000 0.259 132 V C 2.017 177.911 176.094 -0.332 0.000 1.116 132 V CA 2.002 63.903 62.300 -0.665 0.000 1.127 132 V CB -1.072 30.312 31.823 -0.733 0.000 0.742 132 V HN 0.193 nan 8.190 nan 0.000 0.474 133 H N 0.376 119.443 119.070 -0.005 0.000 2.535 133 H HA 0.190 4.745 4.556 -0.001 0.000 0.273 133 H C 1.053 176.403 175.328 0.038 0.000 0.983 133 H CA 0.366 56.434 56.048 0.033 0.000 1.238 133 H CB 0.046 29.814 29.762 0.011 0.000 1.412 133 H HN 0.463 nan 8.280 nan 0.000 0.562 134 N N 2.267 121.054 118.700 0.145 0.000 2.458 134 N HA -0.051 4.688 4.740 -0.001 0.000 0.258 134 N C -1.801 173.764 175.510 0.091 0.000 1.219 134 N CA -1.162 51.966 53.050 0.131 0.000 0.902 134 N CB 1.690 40.279 38.487 0.171 0.000 1.076 134 N HN -0.038 nan 8.380 nan 0.000 0.455 135 P HA -0.192 nan 4.420 nan 0.000 0.216 135 P C 1.308 178.632 177.300 0.039 0.000 1.157 135 P CA 1.489 64.622 63.100 0.056 0.000 0.880 135 P CB 0.069 31.806 31.700 0.062 0.000 0.791 136 R N -0.508 120.032 120.500 0.066 0.000 2.134 136 R HA -0.195 4.144 4.340 -0.001 0.000 0.248 136 R C 1.771 178.031 176.300 -0.065 0.000 1.143 136 R CA 2.643 58.763 56.100 0.033 0.000 0.957 136 R CB -1.265 29.105 30.300 0.116 0.000 0.867 136 R HN 0.126 nan 8.270 nan 0.000 0.441 137 T N 0.313 114.884 114.554 0.028 0.000 2.822 137 T HA -0.162 4.187 4.350 -0.001 0.000 0.270 137 T C 1.731 176.391 174.700 -0.066 0.000 1.064 137 T CA 1.290 63.402 62.100 0.021 0.000 1.131 137 T CB -0.275 68.607 68.868 0.023 0.000 0.858 137 T HN 0.533 nan 8.240 nan 0.000 0.483 138 A N 1.079 123.860 122.820 -0.065 0.000 1.930 138 A HA 0.104 4.423 4.320 -0.001 0.000 0.217 138 A C 2.261 179.777 177.584 -0.113 0.000 1.175 138 A CA 0.940 52.934 52.037 -0.071 0.000 0.627 138 A CB -0.591 18.386 19.000 -0.038 0.000 0.815 138 A HN 0.489 nan 8.150 nan 0.000 0.443 139 L N -0.617 120.500 121.223 -0.176 0.000 2.156 139 L HA -0.086 4.253 4.340 -0.001 0.000 0.208 139 L C 2.470 179.089 176.870 -0.418 0.000 1.095 139 L CA 0.550 55.223 54.840 -0.279 0.000 0.770 139 L CB -0.557 41.296 42.059 -0.342 0.000 0.914 139 L HN 0.358 nan 8.230 nan 0.000 0.439 140 L N -0.002 120.946 121.223 -0.459 0.000 1.989 140 L HA -0.239 4.100 4.340 -0.001 0.000 0.211 140 L C 2.656 179.409 176.870 -0.194 0.000 1.071 140 L CA 1.593 56.210 54.840 -0.373 0.000 0.749 140 L CB -0.571 41.359 42.059 -0.216 0.000 0.890 140 L HN 0.233 nan 8.230 nan 0.000 0.431 141 K N -0.223 120.085 120.400 -0.153 0.000 2.147 141 K HA -0.209 4.110 4.320 -0.001 0.000 0.205 141 K C 2.005 178.524 176.600 -0.134 0.000 1.049 141 K CA 1.195 57.397 56.287 -0.143 0.000 0.936 141 K CB -0.078 32.362 32.500 -0.100 0.000 0.722 141 K HN 0.179 nan 8.250 nan 0.000 0.446 142 E N 0.598 120.732 120.200 -0.110 0.000 2.058 142 E HA -0.188 4.161 4.350 -0.001 0.000 0.194 142 E C 1.613 178.183 176.600 -0.050 0.000 0.997 142 E CA 1.222 57.580 56.400 -0.071 0.000 0.801 142 E CB -0.177 29.490 29.700 -0.055 0.000 0.746 142 E HN 0.223 nan 8.360 nan 0.000 0.450 143 F N 0.604 120.421 119.950 -0.222 0.000 2.051 143 F HA -0.117 4.410 4.527 -0.001 0.000 0.296 143 F C 1.753 177.371 175.800 -0.303 0.000 1.122 143 F CA 1.424 59.295 58.000 -0.214 0.000 1.201 143 F CB -0.402 38.454 39.000 -0.240 0.000 0.978 143 F HN -0.012 nan 8.300 nan 0.000 0.472 144 L N -0.438 120.499 121.223 -0.476 0.000 2.349 144 L HA -0.222 4.117 4.340 -0.001 0.000 0.220 144 L C 2.284 178.892 176.870 -0.438 0.000 1.130 144 L CA 1.146 55.489 54.840 -0.827 0.000 0.791 144 L CB -0.852 40.847 42.059 -0.601 0.000 0.918 144 L HN 0.133 nan 8.230 nan 0.000 0.444 145 S N -1.636 113.903 115.700 -0.268 0.000 2.425 145 S HA -0.073 4.396 4.470 -0.001 0.000 0.225 145 S C 0.847 175.385 174.600 -0.104 0.000 1.024 145 S CA 0.163 58.274 58.200 -0.148 0.000 0.951 145 S CB -0.154 62.980 63.200 -0.110 0.000 0.796 145 S HN 0.388 nan 8.310 nan 0.000 0.498 146 D N 2.274 122.593 120.400 -0.134 0.000 2.358 146 D HA 0.061 4.700 4.640 -0.001 0.000 0.258 146 D C 0.643 176.906 176.300 -0.062 0.000 1.223 146 D CA 0.063 54.009 54.000 -0.090 0.000 0.886 146 D CB 0.932 41.681 40.800 -0.086 0.000 1.120 146 D HN 0.242 nan 8.370 nan 0.000 0.482 147 S N 2.118 117.794 115.700 -0.040 0.000 2.701 147 S HA -0.002 4.467 4.470 -0.001 0.000 0.220 147 S C 1.106 175.671 174.600 -0.057 0.000 0.954 147 S CA -0.084 58.090 58.200 -0.043 0.000 0.936 147 S CB 0.355 63.525 63.200 -0.050 0.000 0.777 147 S HN 0.647 nan 8.310 nan 0.000 0.518 148 E N 1.335 121.509 120.200 -0.044 0.000 2.332 148 E HA 0.170 4.519 4.350 -0.001 0.000 0.202 148 E C 1.703 178.294 176.600 -0.015 0.000 0.877 148 E CA -0.143 56.238 56.400 -0.032 0.000 0.979 148 E CB 0.301 29.993 29.700 -0.013 0.000 0.969 148 E HN 0.458 nan 8.360 nan 0.000 0.495 149 R N -0.824 119.671 120.500 -0.008 0.000 2.393 149 R HA 0.177 4.517 4.340 -0.001 0.000 0.244 149 R C 0.681 176.992 176.300 0.020 0.000 0.920 149 R CA 0.102 56.236 56.100 0.057 0.000 1.076 149 R CB 0.503 30.904 30.300 0.168 0.000 1.119 149 R HN 0.174 nan 8.270 nan 0.000 0.524 150 F N -0.510 119.269 119.950 -0.286 0.000 2.072 150 F HA 0.340 4.866 4.527 -0.001 0.000 0.284 150 F C 0.900 176.578 175.800 -0.203 0.000 0.941 150 F CA 0.979 58.776 58.000 -0.339 0.000 1.151 150 F CB 0.518 39.097 39.000 -0.701 0.000 1.308 150 F HN 0.103 nan 8.300 nan 0.000 0.677 151 G N 1.525 110.155 108.800 -0.283 0.000 2.499 151 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.232 151 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.232 151 G C -0.839 173.781 174.900 -0.466 0.000 1.251 151 G CA -0.010 44.880 45.100 -0.349 0.000 0.917 151 G HN 0.651 nan 8.290 nan 0.000 0.580 152 Q N -0.132 119.416 119.800 -0.421 0.000 2.286 152 Q HA 0.624 4.964 4.340 -0.001 0.000 0.257 152 Q C 0.221 175.926 176.000 -0.491 0.000 0.941 152 Q CA -0.521 55.083 55.803 -0.332 0.000 0.912 152 Q CB 1.227 29.836 28.738 -0.215 0.000 1.192 152 Q HN 1.245 nan 8.270 nan 0.000 0.410 153 L N 4.000 125.059 121.223 -0.272 0.000 2.461 153 L HA 0.194 4.533 4.340 -0.001 0.000 0.272 153 L C -0.032 176.746 176.870 -0.153 0.000 1.197 153 L CA 0.899 55.664 54.840 -0.125 0.000 0.836 153 L CB 0.554 42.655 42.059 0.071 0.000 1.105 153 L HN 0.821 nan 8.230 nan 0.000 0.477 154 K N 1.675 122.022 120.400 -0.088 0.000 2.625 154 K HA 0.231 4.551 4.320 -0.001 0.000 0.202 154 K C 0.063 176.662 176.600 -0.001 0.000 1.412 154 K CA 0.428 56.680 56.287 -0.058 0.000 0.989 154 K CB 0.200 32.666 32.500 -0.057 0.000 1.682 154 K HN 0.643 nan 8.250 nan 0.000 0.496 155 T N 0.095 114.673 114.554 0.041 0.000 2.907 155 T HA 0.526 4.875 4.350 -0.001 0.000 0.292 155 T C -1.097 173.650 174.700 0.077 0.000 1.043 155 T CA -0.488 61.654 62.100 0.070 0.000 1.003 155 T CB 1.681 70.602 68.868 0.087 0.000 1.084 155 T HN -0.101 nan 8.240 nan 0.000 0.483 156 V N 4.798 124.751 119.914 0.065 0.000 3.823 156 V HA 0.259 4.379 4.120 -0.001 0.000 0.594 156 V C -0.023 176.092 176.094 0.034 0.000 1.832 156 V CA -0.361 61.959 62.300 0.034 0.000 2.447 156 V CB 0.169 31.984 31.823 -0.014 0.000 1.172 156 V HN 1.037 nan 8.190 nan 0.000 0.640 157 Q N 0.734 120.580 119.800 0.077 0.000 2.352 157 Q HA 0.322 4.661 4.340 -0.001 0.000 0.326 157 Q C -0.067 175.972 176.000 0.065 0.000 1.135 157 Q CA 1.220 57.084 55.803 0.102 0.000 1.000 157 Q CB 0.662 29.477 28.738 0.128 0.000 1.237 157 Q HN 0.450 nan 8.270 nan 0.000 0.409 158 S N 0.715 116.476 115.700 0.102 0.000 2.535 158 S HA 0.666 5.135 4.470 -0.001 0.000 0.272 158 S C -1.434 173.302 174.600 0.226 0.000 1.149 158 S CA -0.214 58.044 58.200 0.097 0.000 0.888 158 S CB 1.106 64.286 63.200 -0.033 0.000 1.110 158 S HN 1.159 nan 8.310 nan 0.000 0.463 159 C N 2.744 122.229 119.300 0.309 0.000 3.241 159 C HA 0.987 5.447 4.460 -0.001 0.000 0.312 159 C C -1.960 173.317 174.990 0.479 0.000 1.350 159 C CA -0.796 58.456 59.018 0.391 0.000 1.415 159 C CB 1.143 29.136 27.740 0.421 0.000 1.770 159 C HN 0.854 nan 8.230 nan 0.000 0.466 160 F N 2.582 122.663 119.950 0.219 0.000 2.605 160 F HA 0.747 5.274 4.527 -0.001 0.000 0.320 160 F C -0.439 175.428 175.800 0.111 0.000 1.159 160 F CA -0.073 58.022 58.000 0.158 0.000 0.999 160 F CB 1.729 40.818 39.000 0.148 0.000 1.258 160 F HN 1.309 nan 8.300 nan 0.000 0.464 161 S N 4.858 120.626 115.700 0.112 0.000 2.671 161 S HA 0.975 5.444 4.470 -0.001 0.000 0.277 161 S C -1.278 173.351 174.600 0.048 0.000 1.165 161 S CA -0.613 57.487 58.200 -0.166 0.000 0.822 161 S CB 2.824 66.053 63.200 0.048 0.000 1.150 161 S HN 1.397 nan 8.310 nan 0.000 0.479 162 F N -2.291 117.593 119.950 -0.111 0.000 2.799 162 F HA 0.820 5.346 4.527 -0.001 0.000 0.316 162 F C -1.300 174.474 175.800 -0.044 0.000 1.155 162 F CA -1.027 56.950 58.000 -0.038 0.000 0.916 162 F CB 0.742 39.720 39.000 -0.037 0.000 1.294 162 F HN 0.932 nan 8.300 nan 0.000 0.447 163 A N 1.633 124.596 122.820 0.239 0.000 2.294 163 A HA 0.694 5.013 4.320 -0.001 0.000 0.316 163 A C 0.178 177.846 177.584 0.140 0.000 1.359 163 A CA -0.087 52.009 52.037 0.098 0.000 0.956 163 A CB -0.401 18.651 19.000 0.088 0.000 1.155 163 A HN 1.568 nan 8.150 nan 0.000 0.544 164 G N 2.771 111.549 108.800 -0.036 0.000 2.353 164 G HA2 0.460 4.419 3.960 -0.001 0.000 0.284 164 G HA3 0.460 4.419 3.960 -0.001 0.000 0.284 164 G C -0.212 174.723 174.900 0.058 0.000 1.172 164 G CA -0.396 44.636 45.100 -0.114 0.000 0.854 164 G HN 0.856 nan 8.290 nan 0.000 0.485 165 D N 0.468 120.930 120.400 0.104 0.000 2.354 165 D HA -0.027 4.612 4.640 -0.001 0.000 0.238 165 D C 1.273 177.659 176.300 0.144 0.000 1.250 165 D CA -0.330 53.737 54.000 0.112 0.000 0.911 165 D CB 0.939 41.798 40.800 0.098 0.000 1.163 165 D HN 0.530 nan 8.370 nan 0.000 0.456 166 E N -0.439 119.818 120.200 0.096 0.000 2.160 166 E HA -0.326 4.024 4.350 -0.001 0.000 0.195 166 E C 1.137 177.781 176.600 0.074 0.000 0.991 166 E CA 1.438 57.884 56.400 0.077 0.000 0.810 166 E CB -0.054 29.676 29.700 0.050 0.000 0.742 166 E HN 0.591 nan 8.360 nan 0.000 0.466 167 D N -0.683 119.767 120.400 0.083 0.000 2.144 167 D HA -0.183 4.456 4.640 -0.001 0.000 0.200 167 D C 1.646 177.984 176.300 0.063 0.000 0.978 167 D CA 1.059 55.096 54.000 0.061 0.000 0.833 167 D CB -0.236 40.602 40.800 0.064 0.000 0.961 167 D HN 0.326 nan 8.370 nan 0.000 0.470 168 F N 0.632 120.568 119.950 -0.022 0.000 2.084 168 F HA 0.006 4.533 4.527 -0.001 0.000 0.296 168 F C 1.929 177.670 175.800 -0.099 0.000 1.111 168 F CA 1.091 59.059 58.000 -0.054 0.000 1.224 168 F CB -0.318 38.666 39.000 -0.027 0.000 0.991 168 F HN -0.073 nan 8.300 nan 0.000 0.471 169 L N 0.170 121.488 121.223 0.157 0.000 2.351 169 L HA -0.228 4.112 4.340 -0.001 0.000 0.220 169 L C 1.885 178.693 176.870 -0.104 0.000 1.127 169 L CA 1.470 56.324 54.840 0.023 0.000 0.786 169 L CB -0.454 41.669 42.059 0.107 0.000 0.914 169 L HN 0.247 nan 8.230 nan 0.000 0.443 170 K N -1.414 118.924 120.400 -0.103 0.000 2.387 170 K HA 0.137 4.457 4.320 -0.001 0.000 0.197 170 K C 1.065 177.585 176.600 -0.133 0.000 1.127 170 K CA 0.197 56.427 56.287 -0.095 0.000 0.950 170 K CB 0.439 32.913 32.500 -0.043 0.000 1.017 170 K HN 0.196 nan 8.250 nan 0.000 0.519 171 N N 0.648 119.247 118.700 -0.168 0.000 2.159 171 N HA -0.017 4.722 4.740 -0.001 0.000 0.217 171 N C -0.472 174.902 175.510 -0.226 0.000 1.223 171 N CA 0.090 53.045 53.050 -0.159 0.000 0.896 171 N CB 0.791 39.224 38.487 -0.091 0.000 1.064 171 N HN 0.165 nan 8.380 nan 0.000 0.518 172 D N 1.649 121.799 120.400 -0.417 0.000 2.372 172 D HA 0.036 4.675 4.640 -0.001 0.000 0.243 172 D C 1.759 177.843 176.300 -0.360 0.000 1.121 172 D CA -0.282 53.425 54.000 -0.489 0.000 0.898 172 D CB 1.668 41.790 40.800 -1.130 0.000 1.202 172 D HN 0.097 nan 8.370 nan 0.000 0.428 173 I N 0.771 121.212 120.570 -0.215 0.000 2.700 173 I HA -0.160 4.010 4.170 -0.001 0.000 0.261 173 I C 1.709 177.750 176.117 -0.127 0.000 1.219 173 I CA 0.640 61.860 61.300 -0.134 0.000 1.463 173 I CB -0.125 37.835 38.000 -0.067 0.000 1.092 173 I HN 0.176 nan 8.210 nan 0.000 0.452 174 R N 1.147 121.531 120.500 -0.193 0.000 2.275 174 R HA 0.051 4.390 4.340 -0.001 0.000 0.199 174 R C 2.113 178.348 176.300 -0.109 0.000 0.989 174 R CA 1.144 57.196 56.100 -0.079 0.000 1.016 174 R CB 0.051 30.364 30.300 0.021 0.000 0.918 174 R HN 0.565 nan 8.270 nan 0.000 0.473 175 V N -2.055 117.699 119.914 -0.268 0.000 3.471 175 V HA 0.144 4.264 4.120 -0.001 0.000 0.258 175 V C 0.350 176.383 176.094 -0.101 0.000 1.192 175 V CA 0.076 62.267 62.300 -0.182 0.000 1.116 175 V CB -0.122 31.532 31.823 -0.281 0.000 0.792 175 V HN -0.088 nan 8.190 nan 0.000 0.459 176 K N 2.545 122.882 120.400 -0.105 0.000 2.237 176 K HA 0.342 4.661 4.320 -0.001 0.000 0.270 176 K C -2.003 174.575 176.600 -0.038 0.000 1.015 176 K CA -2.152 54.094 56.287 -0.068 0.000 0.949 176 K CB 0.730 33.185 32.500 -0.074 0.000 0.976 176 K HN 0.157 nan 8.250 nan 0.000 0.472 177 P HA 0.058 nan 4.420 nan 0.000 0.257 177 P C 0.350 177.641 177.300 -0.016 0.000 1.325 177 P CA 0.217 63.308 63.100 -0.015 0.000 0.850 177 P CB 0.456 32.149 31.700 -0.012 0.000 1.324 178 G N 0.400 109.186 108.800 -0.022 0.000 2.534 178 G HA2 0.130 4.090 3.960 -0.001 0.000 0.220 178 G HA3 0.130 4.090 3.960 -0.001 0.000 0.220 178 G C 0.960 175.845 174.900 -0.025 0.000 1.699 178 G CA -0.031 45.057 45.100 -0.019 0.000 0.769 178 G HN 0.017 nan 8.290 nan 0.000 0.632 179 L N 1.373 122.578 121.223 -0.029 0.000 1.950 179 L HA -0.013 4.327 4.340 -0.001 0.000 0.233 179 L C 0.715 177.548 176.870 -0.061 0.000 1.090 179 L CA 1.728 56.545 54.840 -0.038 0.000 0.809 179 L CB -0.682 41.355 42.059 -0.036 0.000 0.905 179 L HN 0.133 nan 8.230 nan 0.000 0.439 180 D N -0.521 119.851 120.400 -0.047 0.000 2.772 180 D HA 0.286 4.926 4.640 -0.001 0.000 0.273 180 D C 1.145 177.443 176.300 -0.003 0.000 1.233 180 D CA 0.279 54.259 54.000 -0.034 0.000 0.984 180 D CB 0.406 41.207 40.800 0.002 0.000 1.000 180 D HN 0.308 nan 8.370 nan 0.000 0.514 181 G N 0.105 108.897 108.800 -0.014 0.000 2.848 181 G HA2 -0.070 3.889 3.960 -0.001 0.000 0.208 181 G HA3 -0.070 3.889 3.960 -0.001 0.000 0.208 181 G C 1.133 176.046 174.900 0.021 0.000 1.152 181 G CA 0.049 45.150 45.100 0.002 0.000 0.789 181 G HN 0.394 nan 8.290 nan 0.000 0.531 182 L N -0.048 121.194 121.223 0.032 0.000 2.591 182 L HA 0.230 4.570 4.340 -0.001 0.000 0.228 182 L C 1.962 178.871 176.870 0.066 0.000 1.133 182 L CA 0.249 55.113 54.840 0.039 0.000 0.880 182 L CB -0.472 41.612 42.059 0.041 0.000 1.033 182 L HN 0.368 nan 8.230 nan 0.000 0.450 183 G N 0.707 109.585 108.800 0.129 0.000 2.566 183 G HA2 -0.423 3.537 3.960 -0.001 0.000 0.280 183 G HA3 -0.423 3.537 3.960 -0.001 0.000 0.280 183 G C 0.866 175.879 174.900 0.190 0.000 1.225 183 G CA 0.279 45.532 45.100 0.256 0.000 0.966 183 G HN 0.295 nan 8.290 nan 0.000 0.560 184 A N -1.215 121.530 122.820 -0.125 0.000 2.121 184 A HA 0.274 4.593 4.320 -0.001 0.000 0.218 184 A C 2.470 179.831 177.584 -0.373 0.000 1.154 184 A CA 2.462 54.013 52.037 -0.810 0.000 0.679 184 A CB -0.247 18.241 19.000 -0.853 0.000 0.795 184 A HN 1.539 nan 8.150 nan 0.000 0.458 185 L N -0.327 120.806 121.223 -0.151 0.000 2.044 185 L HA 0.072 4.412 4.340 -0.001 0.000 0.205 185 L C 2.339 179.243 176.870 0.057 0.000 1.075 185 L CA 2.314 57.121 54.840 -0.055 0.000 0.747 185 L CB -1.010 41.029 42.059 -0.034 0.000 0.903 185 L HN 0.265 nan 8.230 nan 0.000 0.435 186 G N -1.730 107.118 108.800 0.081 0.000 2.430 186 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.216 186 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.216 186 G C 1.236 176.206 174.900 0.116 0.000 1.146 186 G CA 0.772 45.962 45.100 0.150 0.000 0.793 186 G HN 0.462 nan 8.290 nan 0.000 0.537 187 D N -0.350 120.117 120.400 0.111 0.000 2.216 187 D HA 0.266 4.905 4.640 -0.001 0.000 0.208 187 D C 2.367 178.860 176.300 0.321 0.000 0.960 187 D CA 1.220 55.345 54.000 0.208 0.000 0.861 187 D CB 0.113 41.142 40.800 0.380 0.000 0.985 187 D HN 0.225 nan 8.370 nan 0.000 0.493 188 A N -0.639 122.263 122.820 0.136 0.000 1.995 188 A HA 0.387 4.706 4.320 -0.001 0.000 0.200 188 A C 2.196 180.023 177.584 0.405 0.000 1.566 188 A CA 0.682 52.921 52.037 0.338 0.000 0.895 188 A CB -0.830 17.950 19.000 -0.366 0.000 1.046 188 A HN 0.225 nan 8.150 nan 0.000 0.523 189 G N -0.517 108.360 108.800 0.130 0.000 2.503 189 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.221 189 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.221 189 G C 1.421 176.432 174.900 0.184 0.000 1.131 189 G CA 1.178 46.351 45.100 0.121 0.000 0.756 189 G HN 0.603 nan 8.290 nan 0.000 0.572 190 W N 1.036 122.337 121.300 0.002 0.000 2.283 190 W HA -0.317 4.343 4.660 -0.001 0.000 0.335 190 W C 2.251 178.778 176.519 0.013 0.000 1.313 190 W CA 2.159 59.454 57.345 -0.084 0.000 1.263 190 W CB -0.971 28.321 29.460 -0.281 0.000 1.141 190 W HN 0.378 nan 8.180 nan 0.000 0.468 191 Y N 0.708 121.308 120.300 0.499 0.000 2.014 191 Y HA -0.234 4.316 4.550 -0.001 0.000 0.270 191 Y C 3.008 179.122 175.900 0.358 0.000 1.145 191 Y CA 2.500 60.889 58.100 0.483 0.000 1.106 191 Y CB -1.829 36.842 38.460 0.351 0.000 0.968 191 Y HN 0.070 nan 8.280 nan 0.000 0.484 192 A N 0.504 123.649 122.820 0.541 0.000 1.969 192 A HA -0.300 4.019 4.320 -0.001 0.000 0.223 192 A C 2.233 179.914 177.584 0.160 0.000 1.218 192 A CA 2.666 54.897 52.037 0.323 0.000 0.667 192 A CB -1.408 17.764 19.000 0.288 0.000 0.826 192 A HN 0.588 nan 8.150 nan 0.000 0.472 193 I N -1.841 118.787 120.570 0.096 0.000 2.286 193 I HA -0.205 3.965 4.170 -0.001 0.000 0.245 193 I C 2.632 178.761 176.117 0.021 0.000 1.104 193 I CA 1.595 62.894 61.300 -0.001 0.000 1.397 193 I CB -0.355 37.561 38.000 -0.139 0.000 1.072 193 I HN 0.345 nan 8.210 nan 0.000 0.417 194 R N 2.055 122.588 120.500 0.056 0.000 2.080 194 R HA -0.132 4.207 4.340 -0.001 0.000 0.236 194 R C 2.253 178.746 176.300 0.322 0.000 1.137 194 R CA 2.061 58.272 56.100 0.186 0.000 0.943 194 R CB -0.889 29.650 30.300 0.398 0.000 0.846 194 R HN 0.315 nan 8.270 nan 0.000 0.431 195 A N -0.471 122.573 122.820 0.373 0.000 1.978 195 A HA -0.204 4.116 4.320 -0.001 0.000 0.220 195 A C 2.205 179.817 177.584 0.045 0.000 1.170 195 A CA 2.339 54.478 52.037 0.171 0.000 0.636 195 A CB -1.213 17.543 19.000 -0.406 0.000 0.810 195 A HN 0.702 nan 8.150 nan 0.000 0.448 196 T N -1.609 112.977 114.554 0.054 0.000 2.735 196 T HA -0.014 4.336 4.350 -0.001 0.000 0.256 196 T C 1.876 176.607 174.700 0.052 0.000 1.042 196 T CA 1.174 63.306 62.100 0.053 0.000 1.147 196 T CB -0.717 68.230 68.868 0.131 0.000 0.865 196 T HN 0.261 nan 8.240 nan 0.000 0.421 197 L N 0.207 121.491 121.223 0.101 0.000 2.043 197 L HA -0.095 4.244 4.340 -0.001 0.000 0.212 197 L C 2.764 179.612 176.870 -0.037 0.000 1.075 197 L CA 1.027 55.928 54.840 0.102 0.000 0.752 197 L CB -0.783 41.350 42.059 0.123 0.000 0.891 197 L HN 0.198 nan 8.230 nan 0.000 0.432 198 L N -0.181 121.037 121.223 -0.009 0.000 2.012 198 L HA -0.200 4.139 4.340 -0.001 0.000 0.210 198 L C 2.741 179.381 176.870 -0.384 0.000 1.073 198 L CA 2.119 56.841 54.840 -0.197 0.000 0.748 198 L CB -0.967 41.143 42.059 0.086 0.000 0.891 198 L HN 0.200 nan 8.230 nan 0.000 0.431 199 A N -1.107 121.587 122.820 -0.210 0.000 1.933 199 A HA -0.167 4.152 4.320 -0.001 0.000 0.218 199 A C 1.647 179.049 177.584 -0.303 0.000 1.175 199 A CA 1.523 53.416 52.037 -0.240 0.000 0.628 199 A CB -0.580 18.320 19.000 -0.165 0.000 0.814 199 A HN 0.543 nan 8.150 nan 0.000 0.444 200 N N 0.714 119.225 118.700 -0.314 0.000 2.597 200 N HA -0.014 4.726 4.740 -0.001 0.000 0.269 200 N C 0.032 175.346 175.510 -0.327 0.000 1.204 200 N CA 0.229 53.057 53.050 -0.371 0.000 0.947 200 N CB -0.173 38.037 38.487 -0.462 0.000 1.258 200 N HN 0.483 nan 8.380 nan 0.000 0.508 201 N N 0.965 119.384 118.700 -0.468 0.000 2.696 201 N HA -0.279 4.460 4.740 -0.001 0.000 0.249 201 N C -0.762 174.522 175.510 -0.377 0.000 1.090 201 N CA 0.455 53.181 53.050 -0.540 0.000 0.716 201 N CB -1.517 36.839 38.487 -0.218 0.000 1.020 201 N HN 0.341 nan 8.380 nan 0.000 0.548 202 F N -3.050 116.904 119.950 0.006 0.000 3.018 202 F HA -0.259 4.268 4.527 -0.001 0.000 0.287 202 F C 0.280 176.110 175.800 0.050 0.000 0.813 202 F CA 0.857 58.868 58.000 0.019 0.000 1.209 202 F CB -2.081 36.923 39.000 0.007 0.000 1.321 202 F HN 0.343 nan 8.300 nan 0.000 0.477 203 E N 1.091 121.396 120.200 0.174 0.000 2.109 203 E HA 0.466 4.815 4.350 -0.001 0.000 0.278 203 E C 0.146 176.999 176.600 0.422 0.000 0.954 203 E CA -1.140 55.410 56.400 0.250 0.000 0.779 203 E CB 1.107 30.936 29.700 0.216 0.000 1.093 203 E HN -0.044 nan 8.360 nan 0.000 0.401 204 L N 4.860 126.232 121.223 0.249 0.000 2.472 204 L HA 0.089 4.429 4.340 -0.001 0.000 0.273 204 L C -1.713 175.115 176.870 -0.071 0.000 1.254 204 L CA -1.051 53.858 54.840 0.115 0.000 0.823 204 L CB -0.675 41.381 42.059 -0.006 0.000 1.096 204 L HN 0.456 nan 8.230 nan 0.000 0.521 205 P HA 0.178 nan 4.420 nan 0.000 0.279 205 P C -0.151 176.708 177.300 -0.734 0.000 1.276 205 P CA -0.530 61.672 63.100 -1.497 0.000 0.801 205 P CB 1.067 31.917 31.700 -1.417 0.000 1.127 206 K N -0.597 119.422 120.400 -0.635 0.000 2.044 206 K HA 0.046 4.366 4.320 -0.001 0.000 0.204 206 K C 1.256 177.714 176.600 -0.236 0.000 1.049 206 K CA 1.620 57.735 56.287 -0.286 0.000 0.945 206 K CB -0.607 31.792 32.500 -0.168 0.000 0.724 206 K HN 0.715 nan 8.250 nan 0.000 0.440 207 T N -2.799 111.595 114.554 -0.266 0.000 2.841 207 T HA 0.590 4.939 4.350 -0.001 0.000 0.296 207 T C -0.757 173.813 174.700 -0.216 0.000 1.166 207 T CA -0.891 61.096 62.100 -0.189 0.000 1.007 207 T CB 2.036 70.835 68.868 -0.116 0.000 1.253 207 T HN -0.211 nan 8.240 nan 0.000 0.511 208 V N 1.041 120.860 119.914 -0.159 0.000 2.709 208 V HA 0.738 4.858 4.120 -0.001 0.000 0.308 208 V C -0.575 175.452 176.094 -0.110 0.000 1.062 208 V CA -0.700 61.506 62.300 -0.157 0.000 0.901 208 V CB 2.360 34.087 31.823 -0.160 0.000 1.003 208 V HN 1.191 nan 8.190 nan 0.000 0.425 209 T N 3.475 117.963 114.554 -0.111 0.000 3.008 209 T HA 0.584 4.933 4.350 -0.001 0.000 0.328 209 T C 0.040 174.676 174.700 -0.107 0.000 1.020 209 T CA -0.206 61.861 62.100 -0.056 0.000 1.043 209 T CB 1.350 70.233 68.868 0.024 0.000 1.010 209 T HN 0.997 nan 8.240 nan 0.000 0.466 210 A N 3.226 125.975 122.820 -0.119 0.000 2.520 210 A HA 0.578 4.898 4.320 -0.001 0.000 0.235 210 A C -0.105 177.506 177.584 0.046 0.000 1.065 210 A CA 0.029 51.968 52.037 -0.165 0.000 0.764 210 A CB -0.138 18.751 19.000 -0.185 0.000 1.002 210 A HN 0.608 nan 8.150 nan 0.000 0.502 211 F N 1.109 121.113 119.950 0.089 0.000 2.378 211 F HA 0.450 4.977 4.527 -0.000 0.000 0.319 211 F C -1.677 174.281 175.800 0.263 0.000 1.155 211 F CA -1.988 56.108 58.000 0.161 0.000 1.157 211 F CB -0.189 38.895 39.000 0.140 0.000 1.252 211 F HN 0.308 nan 8.300 nan 0.000 0.550 212 P HA 0.379 nan 4.420 nan 0.000 0.276 212 P C 0.038 177.539 177.300 0.336 0.000 1.244 212 P CA 0.091 63.494 63.100 0.505 0.000 0.801 212 P CB 0.926 32.724 31.700 0.163 0.000 1.006 213 G N 0.186 109.169 108.800 0.306 0.000 2.142 213 G HA2 -0.047 3.913 3.960 -0.001 0.000 0.225 213 G HA3 -0.047 3.913 3.960 -0.001 0.000 0.225 213 G C 0.310 175.317 174.900 0.177 0.000 1.015 213 G CA -0.173 45.045 45.100 0.198 0.000 0.716 213 G HN 0.774 nan 8.290 nan 0.000 0.508 214 A N -0.319 122.601 122.820 0.167 0.000 2.477 214 A HA 0.613 4.932 4.320 -0.001 0.000 0.246 214 A C 0.623 178.250 177.584 0.072 0.000 1.078 214 A CA 0.375 52.466 52.037 0.090 0.000 0.770 214 A CB 0.865 19.874 19.000 0.014 0.000 1.011 214 A HN 1.223 nan 8.150 nan 0.000 0.494 215 V N 5.051 124.998 119.914 0.055 0.000 2.288 215 V HA 0.239 4.358 4.120 -0.001 0.000 0.266 215 V C 0.054 176.169 176.094 0.035 0.000 1.048 215 V CA 0.048 62.379 62.300 0.050 0.000 0.842 215 V CB -0.026 31.831 31.823 0.056 0.000 1.064 215 V HN 0.710 nan 8.190 nan 0.000 0.472 216 L N 4.891 126.133 121.223 0.032 0.000 2.343 216 L HA 0.504 4.843 4.340 -0.001 0.000 0.275 216 L C 0.738 177.624 176.870 0.028 0.000 1.056 216 L CA -0.552 54.303 54.840 0.025 0.000 0.804 216 L CB 1.655 43.723 42.059 0.014 0.000 1.203 216 L HN 0.760 nan 8.230 nan 0.000 0.440 217 N N 0.979 119.695 118.700 0.025 0.000 2.332 217 N HA -0.012 4.727 4.740 -0.001 0.000 0.282 217 N C 0.439 175.957 175.510 0.014 0.000 1.288 217 N CA -0.252 52.810 53.050 0.020 0.000 0.949 217 N CB 0.259 38.754 38.487 0.013 0.000 1.108 217 N HN 0.434 nan 8.380 nan 0.000 0.542 218 E N -1.479 118.726 120.200 0.009 0.000 2.274 218 E HA 0.093 4.442 4.350 -0.001 0.000 0.194 218 E C 1.020 177.622 176.600 0.003 0.000 0.996 218 E CA 1.288 57.692 56.400 0.006 0.000 0.840 218 E CB -0.307 29.395 29.700 0.003 0.000 0.772 218 E HN 0.646 nan 8.360 nan 0.000 0.491 219 A N -0.289 122.531 122.820 -0.000 0.000 2.308 219 A HA 0.491 4.811 4.320 -0.001 0.000 0.217 219 A C 1.609 179.193 177.584 -0.000 0.000 1.216 219 A CA 0.478 52.513 52.037 -0.003 0.000 0.864 219 A CB -0.313 18.681 19.000 -0.010 0.000 0.902 219 A HN 0.242 nan 8.150 nan 0.000 0.499 220 G N -1.232 107.571 108.800 0.004 0.000 2.143 220 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.249 220 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.249 220 G C 0.155 175.058 174.900 0.005 0.000 0.981 220 G CA 0.210 45.312 45.100 0.004 0.000 0.665 220 G HN 0.741 nan 8.290 nan 0.000 0.528 221 V N 1.683 121.603 119.914 0.010 0.000 2.509 221 V HA 0.453 4.572 4.120 -0.001 0.000 0.284 221 V C 1.227 177.342 176.094 0.034 0.000 1.047 221 V CA -0.655 61.658 62.300 0.021 0.000 0.952 221 V CB 1.535 33.371 31.823 0.021 0.000 0.988 221 V HN 0.314 nan 8.190 nan 0.000 0.469 222 I N 5.462 126.053 120.570 0.036 0.000 2.533 222 I HA 0.069 4.239 4.170 -0.001 0.000 0.284 222 I C 0.939 177.102 176.117 0.077 0.000 1.109 222 I CA 0.296 61.612 61.300 0.027 0.000 1.412 222 I CB 0.604 38.596 38.000 -0.014 0.000 1.396 222 I HN 0.584 nan 8.210 nan 0.000 0.543 223 L N 4.930 126.192 121.223 0.066 0.000 2.515 223 L HA 0.173 4.512 4.340 -0.001 0.000 0.223 223 L C 0.405 177.274 176.870 -0.003 0.000 1.079 223 L CA 0.296 55.212 54.840 0.127 0.000 0.857 223 L CB 0.157 42.283 42.059 0.111 0.000 1.050 223 L HN 0.808 nan 8.230 nan 0.000 0.476 224 S N -0.720 114.936 115.700 -0.073 0.000 2.578 224 S HA 0.523 4.992 4.470 -0.001 0.000 0.285 224 S C -0.814 173.692 174.600 -0.157 0.000 1.126 224 S CA -0.972 57.113 58.200 -0.192 0.000 0.878 224 S CB 1.266 64.394 63.200 -0.120 0.000 1.091 224 S HN 0.239 nan 8.310 nan 0.000 0.450 225 C N 0.165 119.298 119.300 -0.280 0.000 3.176 225 C HA 1.016 5.475 4.460 -0.001 0.000 0.343 225 C C 0.193 175.109 174.990 -0.123 0.000 1.332 225 C CA 0.305 59.254 59.018 -0.115 0.000 1.200 225 C CB 0.725 28.417 27.740 -0.080 0.000 1.440 225 C HN 2.162 nan 8.230 nan 0.000 0.458 226 G N -0.165 108.677 108.800 0.070 0.000 2.749 226 G HA2 1.186 5.146 3.960 -0.001 0.000 0.300 226 G HA3 1.186 5.146 3.960 -0.001 0.000 0.300 226 G C -0.822 173.806 174.900 -0.453 0.000 1.352 226 G CA -0.094 45.039 45.100 0.055 0.000 0.789 226 G HN 2.744 nan 8.290 nan 0.000 0.509 227 A N -1.313 120.768 122.820 -1.232 0.000 2.415 227 A HA 0.812 5.132 4.320 -0.001 0.000 0.294 227 A C -0.460 176.354 177.584 -1.284 0.000 1.019 227 A CA 0.354 51.251 52.037 -1.899 0.000 0.603 227 A CB 0.504 19.082 19.000 -0.704 0.000 1.382 227 A HN 2.273 nan 8.150 nan 0.000 0.483 228 S N -0.599 114.714 115.700 -0.644 0.000 2.607 228 S HA 0.913 5.383 4.470 -0.001 0.000 0.303 228 S C -0.729 173.825 174.600 -0.077 0.000 1.086 228 S CA -0.736 57.421 58.200 -0.071 0.000 0.995 228 S CB 1.406 64.752 63.200 0.244 0.000 1.084 228 S HN 0.965 nan 8.310 nan 0.000 0.507 229 L N 1.153 122.377 121.223 0.001 0.000 2.370 229 L HA 0.793 5.132 4.340 -0.001 0.000 0.266 229 L C -0.235 176.593 176.870 -0.071 0.000 1.002 229 L CA -0.665 54.089 54.840 -0.142 0.000 0.818 229 L CB 2.212 44.135 42.059 -0.227 0.000 1.325 229 L HN 0.805 nan 8.230 nan 0.000 0.418 230 S N 0.060 115.584 115.700 -0.293 0.000 2.549 230 S HA 0.550 5.019 4.470 -0.001 0.000 0.280 230 S C -0.683 173.794 174.600 -0.206 0.000 1.109 230 S CA -0.498 57.679 58.200 -0.039 0.000 0.905 230 S CB 1.438 64.643 63.200 0.009 0.000 1.081 230 S HN 0.708 nan 8.310 nan 0.000 0.477 231 W N 1.298 122.600 121.300 0.004 0.000 2.714 231 W HA 0.328 4.988 4.660 -0.001 0.000 0.353 231 W C 0.280 176.799 176.519 0.000 0.000 0.999 231 W CA -0.223 57.122 57.345 -0.000 0.000 1.629 231 W CB 0.229 29.687 29.460 -0.004 0.000 1.106 231 W HN 0.872 nan 8.180 nan 0.000 0.545 232 E N 1.966 122.285 120.200 0.198 0.000 2.266 232 E HA -0.189 4.161 4.350 -0.001 0.000 0.209 232 E C -0.456 176.211 176.600 0.113 0.000 1.286 232 E CA 0.966 57.436 56.400 0.117 0.000 0.677 232 E CB -0.704 29.040 29.700 0.074 0.000 1.173 232 E HN 0.205 nan 8.360 nan 0.000 0.384 233 D N -1.807 118.662 120.400 0.114 0.000 2.630 233 D HA 0.210 4.850 4.640 -0.001 0.000 0.137 233 D C 1.170 177.495 176.300 0.042 0.000 1.483 233 D CA 0.993 55.032 54.000 0.064 0.000 1.490 233 D CB -0.221 40.610 40.800 0.051 0.000 1.894 233 D HN 0.367 nan 8.370 nan 0.000 0.269 234 G N -0.135 108.697 108.800 0.054 0.000 4.180 234 G HA2 -0.035 3.924 3.960 -0.001 0.000 0.166 234 G HA3 -0.035 3.924 3.960 -0.001 0.000 0.166 234 G C -0.173 174.757 174.900 0.051 0.000 0.816 234 G CA -0.563 44.559 45.100 0.036 0.000 0.880 234 G HN 0.019 nan 8.290 nan 0.000 0.399 235 R N 2.594 123.107 120.500 0.022 0.000 2.633 235 R HA 0.359 4.698 4.340 -0.001 0.000 0.357 235 R C -0.286 176.142 176.300 0.213 0.000 0.923 235 R CA 1.220 57.293 56.100 -0.046 0.000 1.046 235 R CB -0.358 29.743 30.300 -0.333 0.000 0.924 235 R HN 0.372 nan 8.270 nan 0.000 0.413 236 T N -0.581 114.084 114.554 0.185 0.000 2.916 236 T HA 0.775 5.124 4.350 -0.001 0.000 0.298 236 T C -0.563 174.285 174.700 0.247 0.000 1.031 236 T CA -0.947 61.331 62.100 0.298 0.000 0.993 236 T CB 2.242 71.230 68.868 0.200 0.000 1.045 236 T HN 0.485 nan 8.240 nan 0.000 0.454 237 A N 2.027 125.037 122.820 0.315 0.000 2.530 237 A HA 1.051 5.370 4.320 -0.001 0.000 0.288 237 A C -0.223 177.487 177.584 0.210 0.000 1.172 237 A CA -0.917 51.259 52.037 0.231 0.000 0.733 237 A CB 1.577 20.719 19.000 0.237 0.000 1.320 237 A HN 1.586 nan 8.150 nan 0.000 0.419 238 T N -1.423 113.245 114.554 0.190 0.000 2.956 238 T HA 0.623 4.973 4.350 -0.001 0.000 0.312 238 T C -0.812 173.996 174.700 0.180 0.000 1.151 238 T CA -0.320 61.905 62.100 0.208 0.000 1.024 238 T CB 0.830 69.913 68.868 0.359 0.000 1.140 238 T HN 1.688 nan 8.240 nan 0.000 0.473 239 I N -0.375 120.277 120.570 0.137 0.000 2.646 239 I HA 0.901 5.071 4.170 -0.001 0.000 0.299 239 I C -1.335 174.922 176.117 0.233 0.000 1.036 239 I CA -1.531 59.864 61.300 0.158 0.000 1.074 239 I CB 1.884 39.931 38.000 0.080 0.000 1.258 239 I HN 0.839 nan 8.210 nan 0.000 0.430 240 Y N 5.184 125.568 120.300 0.139 0.000 2.492 240 Y HA 0.758 5.308 4.550 -0.001 0.000 0.346 240 Y C -1.002 174.957 175.900 0.098 0.000 0.997 240 Y CA -1.064 57.114 58.100 0.130 0.000 1.025 240 Y CB 1.936 40.491 38.460 0.157 0.000 1.263 240 Y HN 1.170 nan 8.280 nan 0.000 0.454 241 C N 2.627 121.434 119.300 -0.822 0.000 2.686 241 C HA 0.916 5.375 4.460 -0.001 0.000 0.318 241 C C -0.881 173.629 174.990 -0.800 0.000 1.160 241 C CA -0.867 57.790 59.018 -0.601 0.000 1.396 241 C CB 0.876 28.404 27.740 -0.354 0.000 1.924 241 C HN 0.939 nan 8.230 nan 0.000 0.471 242 S N 1.224 116.560 115.700 -0.608 0.000 2.543 242 S HA 0.717 5.186 4.470 -0.001 0.000 0.271 242 S C -0.684 173.594 174.600 -0.536 0.000 1.148 242 S CA -0.314 57.616 58.200 -0.449 0.000 0.914 242 S CB 1.009 64.109 63.200 -0.167 0.000 1.096 242 S HN 0.680 nan 8.310 nan 0.000 0.471 243 F N 2.750 122.443 119.950 -0.428 0.000 2.749 243 F HA 0.409 4.935 4.527 -0.001 0.000 0.300 243 F C 0.442 175.954 175.800 -0.480 0.000 1.103 243 F CA -0.094 57.528 58.000 -0.630 0.000 1.342 243 F CB 0.363 39.233 39.000 -0.217 0.000 1.098 243 F HN 0.470 nan 8.300 nan 0.000 0.586 244 L N -0.613 120.558 121.223 -0.087 0.000 3.083 244 L HA 0.653 4.992 4.340 -0.001 0.000 0.286 244 L C -0.278 176.583 176.870 -0.014 0.000 1.307 244 L CA -0.554 54.267 54.840 -0.033 0.000 0.897 244 L CB 0.139 42.217 42.059 0.033 0.000 1.306 244 L HN -0.110 nan 8.230 nan 0.000 0.569 245 A N -0.100 122.694 122.820 -0.043 0.000 2.480 245 A HA 0.554 4.874 4.320 -0.001 0.000 0.289 245 A C -0.388 177.221 177.584 0.041 0.000 1.044 245 A CA -0.702 51.351 52.037 0.027 0.000 0.761 245 A CB 0.729 19.784 19.000 0.092 0.000 1.289 245 A HN 0.221 nan 8.150 nan 0.000 0.401 246 N N 0.377 119.118 118.700 0.068 0.000 1.862 246 N HA -0.042 4.698 4.740 -0.001 0.000 0.319 246 N C 0.150 175.748 175.510 0.147 0.000 1.216 246 N CA 0.513 53.622 53.050 0.099 0.000 0.806 246 N CB 0.073 38.608 38.487 0.081 0.000 1.023 246 N HN 0.915 nan 8.380 nan 0.000 0.495 247 L N 3.008 124.347 121.223 0.193 0.000 2.578 247 L HA 0.149 4.489 4.340 -0.001 0.000 0.279 247 L C -0.080 176.923 176.870 0.221 0.000 1.227 247 L CA 1.224 56.220 54.840 0.259 0.000 0.900 247 L CB -0.293 41.901 42.059 0.226 0.000 1.144 247 L HN 0.714 nan 8.230 nan 0.000 0.496 251 I N 0.886 121.372 120.570 -0.140 0.000 2.498 251 I HA 0.440 4.609 4.170 -0.001 0.000 0.290 251 I C -0.910 175.132 176.117 -0.126 0.000 1.032 251 I CA -0.848 60.272 61.300 -0.299 0.000 1.073 251 I CB 2.489 40.173 38.000 -0.526 0.000 1.251 251 I HN 0.536 nan 8.210 nan 0.000 0.426 252 T N 5.006 119.530 114.554 -0.050 0.000 3.068 252 T HA 0.569 4.918 4.350 -0.001 0.000 0.364 252 T C -0.287 174.441 174.700 0.048 0.000 1.161 252 T CA -0.443 61.670 62.100 0.023 0.000 1.155 252 T CB 0.999 69.914 68.868 0.079 0.000 1.060 252 T HN 0.653 nan 8.240 nan 0.000 0.513 253 A N 3.709 126.564 122.820 0.057 0.000 2.312 253 A HA 0.959 5.279 4.320 -0.001 0.000 0.328 253 A C -0.500 177.233 177.584 0.248 0.000 1.158 253 A CA -0.680 51.426 52.037 0.115 0.000 0.821 253 A CB 0.522 19.544 19.000 0.036 0.000 1.170 253 A HN 0.812 nan 8.150 nan 0.000 0.490 254 I N 1.086 121.838 120.570 0.304 0.000 2.644 254 I HA 0.573 4.743 4.170 -0.001 0.000 0.291 254 I C 0.411 176.604 176.117 0.126 0.000 1.180 254 I CA -0.464 61.012 61.300 0.294 0.000 1.040 254 I CB 2.495 40.589 38.000 0.157 0.000 1.255 254 I HN 0.783 nan 8.210 nan 0.000 0.422 255 G N 1.321 110.022 108.800 -0.166 0.000 3.013 255 G HA2 0.461 4.420 3.960 -0.001 0.000 0.278 255 G HA3 0.461 4.420 3.960 -0.001 0.000 0.278 255 G C 0.808 175.454 174.900 -0.423 0.000 1.353 255 G CA 0.203 44.835 45.100 -0.780 0.000 1.043 255 G HN 0.644 nan 8.290 nan 0.000 0.523 256 T N -2.151 112.149 114.554 -0.424 0.000 2.803 256 T HA -0.103 4.246 4.350 -0.001 0.000 0.269 256 T C 1.535 176.119 174.700 -0.193 0.000 1.052 256 T CA 1.827 63.778 62.100 -0.249 0.000 1.136 256 T CB -0.132 68.599 68.868 -0.229 0.000 0.864 256 T HN 0.482 nan 8.240 nan 0.000 0.467 257 K N -0.039 120.229 120.400 -0.221 0.000 2.450 257 K HA 0.418 4.737 4.320 -0.001 0.000 0.206 257 K C 0.951 177.569 176.600 0.030 0.000 1.148 257 K CA 0.054 56.285 56.287 -0.094 0.000 1.014 257 K CB 1.347 33.792 32.500 -0.091 0.000 0.966 257 K HN 0.387 nan 8.250 nan 0.000 0.566 258 G N 0.204 109.038 108.800 0.057 0.000 2.658 258 G HA2 0.561 4.521 3.960 -0.001 0.000 0.292 258 G HA3 0.561 4.521 3.960 -0.001 0.000 0.292 258 G C -1.183 174.029 174.900 0.520 0.000 1.320 258 G CA -0.361 44.986 45.100 0.411 0.000 0.933 258 G HN -0.117 nan 8.290 nan 0.000 0.476 259 T N 0.413 115.325 114.554 0.596 0.000 3.071 259 T HA 0.442 4.791 4.350 -0.001 0.000 0.311 259 T C -1.326 173.602 174.700 0.381 0.000 1.042 259 T CA -0.352 62.008 62.100 0.433 0.000 1.028 259 T CB 1.596 70.641 68.868 0.294 0.000 1.068 259 T HN 0.575 nan 8.240 nan 0.000 0.451 260 L N 3.141 124.538 121.223 0.290 0.000 2.329 260 L HA 0.865 5.204 4.340 -0.001 0.000 0.279 260 L C -0.603 176.287 176.870 0.033 0.000 1.014 260 L CA -0.432 54.477 54.840 0.116 0.000 0.814 260 L CB 1.375 43.493 42.059 0.098 0.000 1.257 260 L HN 0.621 nan 8.230 nan 0.000 0.424 261 R N 3.101 123.587 120.500 -0.024 0.000 2.533 261 R HA 0.788 5.127 4.340 -0.001 0.000 0.288 261 R C -2.011 174.160 176.300 -0.215 0.000 1.039 261 R CA -0.565 55.458 56.100 -0.127 0.000 0.909 261 R CB 2.224 32.461 30.300 -0.105 0.000 1.195 261 R HN 0.569 nan 8.270 nan 0.000 0.438 262 V N 4.256 123.975 119.914 -0.324 0.000 2.711 262 V HA 0.393 4.512 4.120 -0.001 0.000 0.304 262 V C -0.905 175.005 176.094 -0.308 0.000 1.097 262 V CA -0.386 61.757 62.300 -0.261 0.000 0.906 262 V CB 1.815 33.601 31.823 -0.061 0.000 1.015 262 V HN 0.951 nan 8.190 nan 0.000 0.427 263 H N 5.262 124.343 119.070 0.018 0.000 2.505 263 H HA 0.376 4.932 4.556 -0.001 0.000 0.286 263 H C -0.280 174.963 175.328 -0.140 0.000 1.072 263 H CA 0.617 56.670 56.048 0.009 0.000 1.141 263 H CB 0.378 30.182 29.762 0.070 0.000 1.550 263 H HN 0.921 nan 8.280 nan 0.000 0.547 264 D N -0.423 119.875 120.400 -0.169 0.000 3.118 264 D HA -0.089 4.550 4.640 -0.001 0.000 0.352 264 D C 0.841 176.961 176.300 -0.301 0.000 1.498 264 D CA -0.582 53.186 54.000 -0.388 0.000 0.759 264 D CB -1.418 38.886 40.800 -0.826 0.000 1.251 264 D HN 0.173 nan 8.370 nan 0.000 0.504 265 F N -0.250 119.487 119.950 -0.355 0.000 2.502 265 F HA 0.261 4.788 4.527 -0.001 0.000 0.298 265 F C 1.108 176.589 175.800 -0.531 0.000 1.111 265 F CA 0.489 58.236 58.000 -0.421 0.000 1.445 265 F CB -0.186 38.465 39.000 -0.581 0.000 1.081 265 F HN -0.001 nan 8.300 nan 0.000 0.558 266 I N 0.107 119.871 120.570 -1.342 0.000 2.810 266 I HA 0.069 4.239 4.170 -0.001 0.000 0.262 266 I C 0.241 175.988 176.117 -0.618 0.000 1.131 266 I CA 0.320 60.867 61.300 -1.255 0.000 1.453 266 I CB 0.277 37.189 38.000 -1.814 0.000 1.161 266 I HN -0.056 nan 8.210 nan 0.000 0.444 267 I N 2.267 122.526 120.570 -0.518 0.000 2.542 267 I HA 0.330 4.499 4.170 -0.001 0.000 0.278 267 I C -2.498 173.481 176.117 -0.230 0.000 1.069 267 I CA -2.164 58.964 61.300 -0.286 0.000 1.100 267 I CB 0.601 38.451 38.000 -0.251 0.000 1.204 267 I HN -0.210 nan 8.210 nan 0.000 0.470 268 P HA 0.020 nan 4.420 nan 0.000 0.266 268 P C 0.581 177.844 177.300 -0.063 0.000 1.193 268 P CA 0.140 63.156 63.100 -0.141 0.000 0.770 268 P CB 0.653 32.334 31.700 -0.032 0.000 0.836 269 Y N 0.396 120.697 120.300 0.002 0.000 2.097 269 Y HA -0.128 4.422 4.550 -0.001 0.000 0.282 269 Y C 1.223 177.125 175.900 0.003 0.000 1.152 269 Y CA 1.668 59.770 58.100 0.003 0.000 1.136 269 Y CB -0.321 38.147 38.460 0.014 0.000 0.975 269 Y HN 0.180 nan 8.280 nan 0.000 0.498 270 K N 0.630 121.137 120.400 0.179 0.000 2.397 270 K HA 0.131 4.450 4.320 -0.001 0.000 0.253 270 K C 0.794 177.436 176.600 0.070 0.000 0.932 270 K CA -0.218 56.130 56.287 0.102 0.000 0.795 270 K CB 1.754 34.309 32.500 0.091 0.000 1.159 270 K HN 0.383 nan 8.250 nan 0.000 0.424 271 E N 0.585 120.815 120.200 0.051 0.000 2.265 271 E HA -0.152 4.197 4.350 -0.001 0.000 0.196 271 E C 0.484 177.112 176.600 0.046 0.000 0.996 271 E CA 1.513 57.938 56.400 0.042 0.000 0.832 271 E CB -0.212 29.507 29.700 0.032 0.000 0.756 271 E HN 0.542 nan 8.360 nan 0.000 0.491 272 T N -0.498 114.084 114.554 0.047 0.000 2.708 272 T HA -0.111 4.238 4.350 -0.001 0.000 0.266 272 T C 0.814 175.546 174.700 0.052 0.000 1.037 272 T CA 1.306 63.432 62.100 0.044 0.000 1.146 272 T CB -0.136 68.755 68.868 0.039 0.000 0.865 272 T HN 0.246 nan 8.240 nan 0.000 0.435 273 E N -0.308 119.930 120.200 0.063 0.000 2.431 273 E HA 0.726 5.075 4.350 -0.001 0.000 0.268 273 E C -1.479 175.172 176.600 0.086 0.000 0.953 273 E CA -1.213 55.231 56.400 0.073 0.000 0.810 273 E CB 2.297 32.037 29.700 0.067 0.000 1.369 273 E HN 0.280 nan 8.360 nan 0.000 0.440 274 A N 0.741 123.623 122.820 0.103 0.000 2.459 274 A HA 0.645 4.965 4.320 -0.001 0.000 0.296 274 A C -1.195 176.484 177.584 0.157 0.000 1.039 274 A CA -0.598 51.510 52.037 0.119 0.000 0.698 274 A CB 1.715 20.794 19.000 0.131 0.000 1.261 274 A HN 0.345 nan 8.150 nan 0.000 0.405 275 S N 0.664 116.447 115.700 0.137 0.000 2.536 275 S HA 0.908 5.377 4.470 -0.001 0.000 0.298 275 S C -0.914 173.789 174.600 0.171 0.000 1.083 275 S CA -0.426 57.837 58.200 0.106 0.000 0.995 275 S CB 1.118 64.343 63.200 0.041 0.000 1.058 275 S HN 1.163 nan 8.310 nan 0.000 0.488 276 F N -1.220 118.741 119.950 0.018 0.000 2.608 276 F HA 0.731 5.257 4.527 -0.001 0.000 0.309 276 F C -0.635 175.171 175.800 0.010 0.000 1.103 276 F CA -0.771 57.206 58.000 -0.038 0.000 0.954 276 F CB 0.874 39.826 39.000 -0.081 0.000 1.267 276 F HN 0.328 nan 8.300 nan 0.000 0.444 277 T N 1.751 116.306 114.554 0.002 0.000 2.867 277 T HA 0.622 4.972 4.350 -0.001 0.000 0.282 277 T C -0.584 174.108 174.700 -0.014 0.000 1.000 277 T CA -0.384 61.689 62.100 -0.044 0.000 1.042 277 T CB 1.647 70.487 68.868 -0.046 0.000 0.973 277 T HN 0.765 nan 8.240 nan 0.000 0.465 278 T N 1.913 116.455 114.554 -0.020 0.000 2.876 278 T HA 0.632 4.981 4.350 -0.001 0.000 0.289 278 T C -0.841 173.886 174.700 0.044 0.000 1.014 278 T CA -0.597 61.427 62.100 -0.127 0.000 0.986 278 T CB 1.642 70.309 68.868 -0.334 0.000 1.021 278 T HN 0.506 nan 8.240 nan 0.000 0.458 279 S N 1.745 117.538 115.700 0.154 0.000 2.672 279 S HA 0.626 5.095 4.470 -0.001 0.000 0.291 279 S C -1.066 173.726 174.600 0.320 0.000 1.145 279 S CA -0.487 57.854 58.200 0.235 0.000 1.013 279 S CB 0.995 64.351 63.200 0.261 0.000 1.017 279 S HN 0.632 nan 8.310 nan 0.000 0.487 280 T N 4.989 119.704 114.554 0.268 0.000 2.809 280 T HA 0.437 4.787 4.350 -0.001 0.000 0.284 280 T C -0.841 173.947 174.700 0.147 0.000 0.992 280 T CA -0.693 61.551 62.100 0.241 0.000 0.957 280 T CB 1.029 70.047 68.868 0.250 0.000 0.942 280 T HN 0.758 nan 8.240 nan 0.000 0.439 281 K N 1.230 121.687 120.400 0.095 0.000 3.730 281 K HA -0.158 4.162 4.320 -0.001 0.000 0.276 281 K C 0.167 176.796 176.600 0.049 0.000 0.904 281 K CA 0.159 56.463 56.287 0.028 0.000 0.741 281 K CB -1.287 31.211 32.500 -0.004 0.000 1.542 281 K HN 0.744 nan 8.250 nan 0.000 0.446 282 A N 1.036 123.896 122.820 0.066 0.000 2.340 282 A HA 0.601 4.921 4.320 -0.001 0.000 0.268 282 A C -0.172 177.402 177.584 -0.017 0.000 1.100 282 A CA -0.219 51.844 52.037 0.044 0.000 0.803 282 A CB 0.604 19.654 19.000 0.083 0.000 1.043 282 A HN 0.558 nan 8.150 nan 0.000 0.488 283 W N 1.005 122.030 121.300 -0.459 0.000 2.962 283 W HA 0.571 5.231 4.660 -0.001 0.000 0.405 283 W C -1.941 174.156 176.519 -0.704 0.000 1.121 283 W CA -0.773 56.167 57.345 -0.674 0.000 1.164 283 W CB 1.209 30.486 29.460 -0.305 0.000 1.489 283 W HN 0.576 nan 8.180 nan 0.000 0.599 284 F N 1.481 120.997 119.950 -0.723 0.000 2.557 284 F HA 0.296 4.823 4.527 -0.000 0.000 0.336 284 F C 0.635 176.321 175.800 -0.191 0.000 1.058 284 F CA -0.874 56.830 58.000 -0.494 0.000 0.988 284 F CB 0.343 38.922 39.000 -0.702 0.000 1.275 284 F HN 0.106 nan 8.300 nan 0.000 0.488 285 N N -0.441 118.333 118.700 0.123 0.000 2.467 285 N HA 0.051 4.791 4.740 -0.001 0.000 0.262 285 N C 0.390 175.948 175.510 0.080 0.000 1.234 285 N CA -0.284 52.829 53.050 0.105 0.000 0.952 285 N CB 0.159 38.698 38.487 0.087 0.000 1.158 285 N HN 0.757 nan 8.380 nan 0.000 0.463 286 D N -0.038 120.416 120.400 0.091 0.000 2.345 286 D HA -0.268 4.372 4.640 -0.001 0.000 0.190 286 D C 1.065 177.386 176.300 0.035 0.000 1.024 286 D CA 1.581 55.628 54.000 0.079 0.000 0.893 286 D CB -0.035 40.803 40.800 0.063 0.000 0.907 286 D HN 0.463 nan 8.370 nan 0.000 0.452 287 L N -0.497 120.731 121.223 0.008 0.000 2.592 287 L HA 0.225 4.564 4.340 -0.001 0.000 0.227 287 L C 0.416 177.232 176.870 -0.090 0.000 1.127 287 L CA 0.296 55.119 54.840 -0.029 0.000 0.884 287 L CB 0.295 42.343 42.059 -0.018 0.000 1.065 287 L HN 0.118 nan 8.230 nan 0.000 0.457 288 V N -0.138 119.705 119.914 -0.117 0.000 5.658 288 V HA -0.284 3.836 4.120 -0.001 0.000 0.312 288 V C 1.299 177.258 176.094 -0.224 0.000 0.480 288 V CA 1.246 63.373 62.300 -0.288 0.000 0.684 288 V CB -3.008 28.509 31.823 -0.509 0.000 0.426 288 V HN 0.655 nan 8.190 nan 0.000 1.241 289 T N -3.264 111.242 114.554 -0.080 0.000 3.069 289 T HA 0.731 5.081 4.350 -0.001 0.000 0.252 289 T C 0.391 175.112 174.700 0.036 0.000 1.053 289 T CA 0.768 62.846 62.100 -0.037 0.000 0.964 289 T CB 1.135 69.994 68.868 -0.015 0.000 1.005 289 T HN 2.221 nan 8.240 nan 0.000 0.532 290 A N -0.076 122.804 122.820 0.100 0.000 2.569 290 A HA 0.523 4.842 4.320 -0.001 0.000 0.292 290 A C -1.978 175.837 177.584 0.385 0.000 1.032 290 A CA -1.288 50.889 52.037 0.233 0.000 0.669 290 A CB -0.005 19.088 19.000 0.155 0.000 1.290 290 A HN 0.247 nan 8.150 nan 0.000 0.422 291 W N 0.863 122.252 121.300 0.148 0.000 2.218 291 W HA 0.400 5.060 4.660 -0.001 0.000 0.326 291 W C 1.567 178.118 176.519 0.053 0.000 1.276 291 W CA 0.637 58.039 57.345 0.095 0.000 1.210 291 W CB 1.401 30.884 29.460 0.038 0.000 1.143 291 W HN 0.734 nan 8.180 nan 0.000 0.563 292 V N 2.227 122.278 119.914 0.228 0.000 2.626 292 V HA -0.042 4.077 4.120 -0.001 0.000 0.252 292 V C 0.316 176.517 176.094 0.178 0.000 1.067 292 V CA 1.987 64.391 62.300 0.174 0.000 1.081 292 V CB -0.114 31.796 31.823 0.144 0.000 0.686 292 V HN 0.413 nan 8.190 nan 0.000 0.468 293 S N 1.061 116.904 115.700 0.239 0.000 2.545 293 S HA 0.478 4.948 4.470 -0.001 0.000 0.259 293 S C -2.859 171.885 174.600 0.239 0.000 1.092 293 S CA -0.910 57.404 58.200 0.189 0.000 1.054 293 S CB 1.621 64.906 63.200 0.141 0.000 1.146 293 S HN 0.506 nan 8.310 nan 0.000 0.447 294 P HA 0.349 nan 4.420 nan 0.000 0.272 294 P C -2.588 174.688 177.300 -0.040 0.000 1.223 294 P CA -0.970 62.076 63.100 -0.090 0.000 0.784 294 P CB -0.778 30.797 31.700 -0.207 0.000 0.923 295 P HA -0.004 nan 4.420 nan 0.000 0.271 295 P C -0.173 177.085 177.300 -0.069 0.000 1.212 295 P CA 0.550 63.636 63.100 -0.023 0.000 0.788 295 P CB 0.142 31.813 31.700 -0.047 0.000 0.865 296 S N 0.545 116.195 115.700 -0.084 0.000 2.451 296 S HA 0.308 4.777 4.470 -0.001 0.000 0.301 296 S C -0.320 174.066 174.600 -0.358 0.000 1.116 296 S CA -0.398 57.669 58.200 -0.222 0.000 1.093 296 S CB 0.844 63.900 63.200 -0.240 0.000 1.017 296 S HN 0.364 nan 8.310 nan 0.000 0.482 297 E N 2.888 122.851 120.200 -0.395 0.000 2.174 297 E HA 0.280 4.629 4.350 -0.001 0.000 0.282 297 E C -0.766 175.468 176.600 -0.609 0.000 0.992 297 E CA -0.263 55.909 56.400 -0.380 0.000 0.803 297 E CB 0.399 29.974 29.700 -0.208 0.000 1.090 297 E HN 0.632 nan 8.360 nan 0.000 0.396 298 H N 2.067 120.810 119.070 -0.545 0.000 2.651 298 H HA 0.617 5.172 4.556 -0.001 0.000 0.353 298 H C -0.498 174.571 175.328 -0.432 0.000 1.178 298 H CA -0.632 55.041 56.048 -0.626 0.000 1.224 298 H CB 1.971 30.938 29.762 -1.324 0.000 1.702 298 H HN 0.602 nan 8.280 nan 0.000 0.550 299 T N -1.333 113.163 114.554 -0.097 0.000 3.071 299 T HA 0.371 4.721 4.350 -0.001 0.000 0.311 299 T C -0.918 173.832 174.700 0.084 0.000 1.042 299 T CA -0.802 61.301 62.100 0.005 0.000 1.028 299 T CB 1.107 69.972 68.868 -0.005 0.000 1.068 299 T HN 0.346 nan 8.240 nan 0.000 0.451 300 V N 2.404 122.400 119.914 0.136 0.000 2.513 300 V HA 0.716 4.836 4.120 -0.001 0.000 0.299 300 V C -0.175 175.977 176.094 0.097 0.000 1.035 300 V CA -0.910 61.472 62.300 0.138 0.000 0.889 300 V CB 1.686 33.620 31.823 0.185 0.000 0.988 300 V HN 1.046 nan 8.190 nan 0.000 0.440 301 K N 3.561 124.007 120.400 0.077 0.000 2.298 301 K HA 0.470 4.789 4.320 -0.001 0.000 0.280 301 K C -0.053 176.584 176.600 0.061 0.000 1.032 301 K CA 0.512 56.835 56.287 0.060 0.000 0.958 301 K CB 0.921 33.450 32.500 0.048 0.000 0.978 301 K HN 0.926 nan 8.250 nan 0.000 0.472 302 T N 0.391 114.979 114.554 0.056 0.000 3.428 302 T HA 0.157 4.506 4.350 -0.001 0.000 0.301 302 T C 0.610 175.336 174.700 0.043 0.000 1.323 302 T CA -0.753 61.379 62.100 0.054 0.000 1.647 302 T CB 0.649 69.555 68.868 0.063 0.000 0.871 302 T HN 0.773 nan 8.240 nan 0.000 0.627 303 E N 1.070 121.292 120.200 0.035 0.000 2.267 303 E HA -0.082 4.268 4.350 -0.001 0.000 0.197 303 E C 0.178 176.793 176.600 0.025 0.000 0.998 303 E CA 0.581 56.998 56.400 0.028 0.000 0.830 303 E CB 0.150 29.864 29.700 0.023 0.000 0.751 303 E HN 0.557 nan 8.360 nan 0.000 0.491 304 L N 1.957 123.197 121.223 0.027 0.000 2.298 304 L HA 0.350 4.690 4.340 -0.001 0.000 0.284 304 L C -2.409 174.478 176.870 0.028 0.000 1.013 304 L CA -2.652 52.202 54.840 0.022 0.000 0.824 304 L CB 1.524 43.593 42.059 0.018 0.000 1.221 304 L HN -0.165 nan 8.230 nan 0.000 0.418 305 P HA -0.034 nan 4.420 nan 0.000 0.267 305 P C -0.051 177.269 177.300 0.032 0.000 1.201 305 P CA -0.112 63.006 63.100 0.029 0.000 0.775 305 P CB 0.463 32.174 31.700 0.019 0.000 0.854 306 Q N 2.282 122.115 119.800 0.054 0.000 2.096 306 Q HA -0.230 4.110 4.340 -0.001 0.000 0.204 306 Q C 1.540 177.568 176.000 0.047 0.000 0.982 306 Q CA 1.511 57.364 55.803 0.082 0.000 0.850 306 Q CB -0.578 28.237 28.738 0.128 0.000 0.901 306 Q HN 0.548 nan 8.270 nan 0.000 0.422 307 E N 1.426 121.635 120.200 0.015 0.000 2.077 307 E HA -0.170 4.179 4.350 -0.001 0.000 0.193 307 E C 1.991 178.532 176.600 -0.100 0.000 0.989 307 E CA 1.351 57.725 56.400 -0.043 0.000 0.800 307 E CB -0.339 29.336 29.700 -0.041 0.000 0.746 307 E HN 0.444 nan 8.360 nan 0.000 0.452 308 A N 1.469 124.251 122.820 -0.063 0.000 1.969 308 A HA -0.024 4.295 4.320 -0.001 0.000 0.218 308 A C 1.765 179.299 177.584 -0.084 0.000 1.169 308 A CA 0.788 52.782 52.037 -0.071 0.000 0.635 308 A CB -0.625 18.355 19.000 -0.034 0.000 0.810 308 A HN 0.412 nan 8.150 nan 0.000 0.445 312 R N 1.243 121.659 120.500 -0.140 0.000 2.081 312 R HA -0.153 4.187 4.340 -0.001 0.000 0.235 312 R C 2.128 178.362 176.300 -0.110 0.000 1.131 312 R CA 2.544 58.579 56.100 -0.108 0.000 0.960 312 R CB -0.188 30.063 30.300 -0.082 0.000 0.856 312 R HN 0.791 nan 8.270 nan 0.000 0.436 313 E N -0.348 119.768 120.200 -0.139 0.000 2.051 313 E HA -0.127 4.223 4.350 -0.001 0.000 0.189 313 E C 1.780 178.295 176.600 -0.141 0.000 0.979 313 E CA 0.910 57.239 56.400 -0.117 0.000 0.803 313 E CB -0.580 29.063 29.700 -0.095 0.000 0.761 313 E HN 0.202 nan 8.360 nan 0.000 0.451 314 F N 1.493 121.239 119.950 -0.340 0.000 2.065 314 F HA -0.015 4.512 4.527 -0.001 0.000 0.298 314 F C 1.153 176.818 175.800 -0.226 0.000 1.112 314 F CA 1.161 58.974 58.000 -0.311 0.000 1.212 314 F CB -1.017 37.806 39.000 -0.295 0.000 0.975 314 F HN 0.067 nan 8.300 nan 0.000 0.476 322 K N 1.210 121.594 120.400 -0.027 0.000 2.288 322 K HA 0.104 4.424 4.320 -0.001 0.000 0.201 322 K C 0.979 177.571 176.600 -0.013 0.000 1.048 322 K CA 1.415 57.701 56.287 -0.001 0.000 0.956 322 K CB 0.051 32.554 32.500 0.006 0.000 0.746 322 K HN 0.420 nan 8.250 nan 0.000 0.461 323 N N -0.198 118.486 118.700 -0.028 0.000 2.382 323 N HA 0.022 4.761 4.740 -0.001 0.000 0.200 323 N C 0.617 176.116 175.510 -0.019 0.000 1.122 323 N CA 0.525 53.561 53.050 -0.024 0.000 0.870 323 N CB 0.488 38.955 38.487 -0.033 0.000 1.176 323 N HN 0.074 nan 8.380 nan 0.000 0.474 324 N N -0.372 118.316 118.700 -0.021 0.000 2.181 324 N HA 0.196 4.935 4.740 -0.001 0.000 0.207 324 N C 0.677 176.182 175.510 -0.009 0.000 1.182 324 N CA 0.660 53.701 53.050 -0.015 0.000 0.893 324 N CB 1.091 39.567 38.487 -0.018 0.000 1.032 324 N HN 0.209 nan 8.380 nan 0.000 0.513 325 G N -0.206 108.590 108.800 -0.007 0.000 2.132 325 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.234 325 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.234 325 G C 0.210 175.112 174.900 0.003 0.000 0.989 325 G CA 0.179 45.279 45.100 0.001 0.000 0.676 325 G HN 0.559 nan 8.290 nan 0.000 0.522 326 A N -0.344 122.476 122.820 -0.001 0.000 2.332 326 A HA 0.713 5.033 4.320 -0.001 0.000 0.258 326 A C 0.763 178.356 177.584 0.015 0.000 1.087 326 A CA 0.127 52.167 52.037 0.005 0.000 0.802 326 A CB 0.609 19.608 19.000 -0.001 0.000 1.042 326 A HN 0.362 nan 8.150 nan 0.000 0.489 327 K N 0.773 121.188 120.400 0.025 0.000 2.127 327 K HA 0.407 4.727 4.320 -0.001 0.000 0.240 327 K C -2.323 174.308 176.600 0.051 0.000 1.024 327 K CA -1.519 54.791 56.287 0.038 0.000 0.918 327 K CB 0.262 32.784 32.500 0.037 0.000 1.108 327 K HN 0.582 nan 8.250 nan 0.000 0.485 328 P HA -0.012 nan 4.420 nan 0.000 0.272 328 P C -0.831 176.545 177.300 0.125 0.000 1.223 328 P CA -0.106 63.054 63.100 0.101 0.000 0.784 328 P CB 0.471 32.245 31.700 0.123 0.000 0.923 329 D N 1.047 121.559 120.400 0.187 0.000 2.343 329 D HA 0.128 4.767 4.640 -0.001 0.000 0.255 329 D C 1.484 177.934 176.300 0.250 0.000 1.187 329 D CA 0.089 54.236 54.000 0.245 0.000 0.875 329 D CB 0.651 41.702 40.800 0.418 0.000 1.136 329 D HN 0.474 nan 8.370 nan 0.000 0.469 330 G N 3.067 111.954 108.800 0.144 0.000 2.650 330 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.214 330 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.214 330 G C 1.182 176.091 174.900 0.014 0.000 1.136 330 G CA 0.136 45.289 45.100 0.088 0.000 0.789 330 G HN 0.638 nan 8.290 nan 0.000 0.536 331 Y N 0.315 120.521 120.300 -0.158 0.000 2.181 331 Y HA -0.155 4.395 4.550 -0.001 0.000 0.288 331 Y C 2.304 177.915 175.900 -0.481 0.000 1.146 331 Y CA 1.542 59.389 58.100 -0.423 0.000 1.164 331 Y CB -0.134 37.908 38.460 -0.697 0.000 0.982 331 Y HN 0.287 nan 8.280 nan 0.000 0.515 332 W N 1.458 122.789 121.300 0.053 0.000 2.380 332 W HA -0.083 4.576 4.660 -0.001 0.000 0.317 332 W C -0.128 176.395 176.519 0.007 0.000 1.196 332 W CA 1.540 58.903 57.345 0.029 0.000 1.307 332 W CB -2.005 27.575 29.460 0.200 0.000 1.157 332 W HN 0.077 nan 8.180 nan 0.000 0.483 333 P HA -0.183 nan 4.420 nan 0.000 0.219 333 P C 1.576 178.993 177.300 0.195 0.000 1.146 333 P CA 2.158 65.431 63.100 0.289 0.000 0.808 333 P CB -0.066 31.744 31.700 0.183 0.000 0.779 334 S N -0.919 114.764 115.700 -0.028 0.000 2.425 334 S HA -0.026 4.444 4.470 -0.001 0.000 0.225 334 S C 1.675 176.110 174.600 -0.275 0.000 1.024 334 S CA 0.041 58.164 58.200 -0.128 0.000 0.951 334 S CB -0.767 62.314 63.200 -0.200 0.000 0.796 334 S HN -0.014 nan 8.310 nan 0.000 0.498 335 I N 1.174 121.413 120.570 -0.552 0.000 3.564 335 I HA 0.209 4.379 4.170 -0.001 0.000 0.294 335 I C 1.457 177.456 176.117 -0.195 0.000 1.289 335 I CA 0.583 61.532 61.300 -0.585 0.000 1.325 335 I CB -0.097 37.242 38.000 -1.102 0.000 1.039 335 I HN 0.131 nan 8.210 nan 0.000 0.474 336 S N -0.316 115.358 115.700 -0.044 0.000 2.502 336 S HA 0.122 4.591 4.470 -0.001 0.000 0.228 336 S C 1.983 176.521 174.600 -0.103 0.000 1.061 336 S CA 0.016 58.239 58.200 0.038 0.000 0.935 336 S CB -0.019 63.305 63.200 0.207 0.000 0.809 336 S HN 0.432 nan 8.310 nan 0.000 0.510 337 R N 1.835 122.388 120.500 0.089 0.000 2.090 337 R HA 0.048 4.387 4.340 -0.001 0.000 0.228 337 R C 1.819 178.109 176.300 -0.016 0.000 1.110 337 R CA 1.129 57.308 56.100 0.131 0.000 0.973 337 R CB -0.027 30.452 30.300 0.299 0.000 0.869 337 R HN 0.243 nan 8.270 nan 0.000 0.440 338 K N -0.703 119.665 120.400 -0.054 0.000 2.026 338 K HA -0.136 4.184 4.320 -0.001 0.000 0.208 338 K C 2.151 178.662 176.600 -0.148 0.000 1.048 338 K CA 1.919 58.162 56.287 -0.073 0.000 0.929 338 K CB -0.371 32.097 32.500 -0.052 0.000 0.713 338 K HN 0.125 nan 8.250 nan 0.000 0.439 339 T N 0.522 114.924 114.554 -0.253 0.000 2.777 339 T HA -0.176 4.173 4.350 -0.001 0.000 0.266 339 T C 1.957 176.307 174.700 -0.583 0.000 1.040 339 T CA 1.415 63.219 62.100 -0.494 0.000 1.141 339 T CB -0.029 68.375 68.868 -0.775 0.000 0.868 339 T HN 0.101 nan 8.240 nan 0.000 0.444 340 Q N -0.075 119.470 119.800 -0.425 0.000 2.435 340 Q HA 0.191 4.530 4.340 -0.001 0.000 0.207 340 Q C 1.812 177.756 176.000 -0.093 0.000 0.956 340 Q CA 0.669 56.368 55.803 -0.174 0.000 0.917 340 Q CB -0.445 28.221 28.738 -0.121 0.000 0.997 340 Q HN 0.550 nan 8.270 nan 0.000 0.497 341 L N -1.360 119.801 121.223 -0.104 0.000 2.209 341 L HA 0.060 4.399 4.340 -0.001 0.000 0.207 341 L C 1.609 178.436 176.870 -0.071 0.000 1.094 341 L CA 0.868 55.680 54.840 -0.047 0.000 0.790 341 L CB 0.093 42.136 42.059 -0.027 0.000 0.932 341 L HN 0.093 nan 8.230 nan 0.000 0.447 342 V N -2.108 117.737 119.914 -0.116 0.000 2.725 342 V HA -0.093 4.026 4.120 -0.001 0.000 0.247 342 V C 2.330 178.357 176.094 -0.112 0.000 1.058 342 V CA 1.000 63.228 62.300 -0.119 0.000 1.080 342 V CB 0.435 32.178 31.823 -0.133 0.000 0.713 342 V HN 0.205 nan 8.190 nan 0.000 0.465 343 V N 0.473 120.312 119.914 -0.124 0.000 2.453 343 V HA -0.264 3.856 4.120 -0.001 0.000 0.252 343 V C 1.683 177.755 176.094 -0.037 0.000 1.068 343 V CA 2.179 64.437 62.300 -0.069 0.000 1.070 343 V CB -0.408 31.418 31.823 0.004 0.000 0.664 343 V HN 0.619 nan 8.190 nan 0.000 0.461 344 D N -0.992 119.389 120.400 -0.032 0.000 2.336 344 D HA 0.240 4.879 4.640 -0.001 0.000 0.228 344 D C 1.452 177.726 176.300 -0.043 0.000 1.120 344 D CA 0.827 54.814 54.000 -0.022 0.000 0.839 344 D CB 0.863 41.664 40.800 0.001 0.000 0.932 344 D HN 0.504 nan 8.370 nan 0.000 0.509 345 A N -0.213 122.567 122.820 -0.066 0.000 1.993 345 A HA 0.070 4.390 4.320 -0.001 0.000 0.207 345 A C 2.213 179.740 177.584 -0.094 0.000 1.224 345 A CA 0.129 52.118 52.037 -0.080 0.000 0.749 345 A CB -0.030 18.910 19.000 -0.100 0.000 0.884 345 A HN 0.072 nan 8.150 nan 0.000 0.467 346 V N 0.767 120.619 119.914 -0.103 0.000 2.216 346 V HA -0.270 3.850 4.120 -0.001 0.000 0.242 346 V C 2.486 178.512 176.094 -0.114 0.000 1.042 346 V CA 2.421 64.648 62.300 -0.122 0.000 0.991 346 V CB -0.609 31.140 31.823 -0.123 0.000 0.633 346 V HN 0.672 nan 8.190 nan 0.000 0.449 347 K N -0.155 120.192 120.400 -0.090 0.000 2.293 347 K HA -0.285 4.035 4.320 -0.001 0.000 0.204 347 K C 2.019 178.570 176.600 -0.082 0.000 1.045 347 K CA 2.016 58.254 56.287 -0.082 0.000 0.933 347 K CB -0.176 32.293 32.500 -0.051 0.000 0.736 347 K HN 0.586 nan 8.250 nan 0.000 0.463 348 E N -0.546 119.610 120.200 -0.074 0.000 2.418 348 E HA -0.108 4.242 4.350 -0.001 0.000 0.197 348 E C 1.355 177.908 176.600 -0.077 0.000 1.026 348 E CA 0.794 57.156 56.400 -0.063 0.000 0.862 348 E CB 0.166 29.834 29.700 -0.053 0.000 0.799 348 E HN 0.235 nan 8.360 nan 0.000 0.518 349 S N -1.444 114.190 115.700 -0.110 0.000 2.564 349 S HA 0.036 4.505 4.470 -0.001 0.000 0.231 349 S C 1.604 176.050 174.600 -0.256 0.000 1.067 349 S CA 0.098 58.217 58.200 -0.135 0.000 0.908 349 S CB 0.404 63.532 63.200 -0.119 0.000 0.809 349 S HN 0.157 nan 8.310 nan 0.000 0.491 350 V N 1.975 121.730 119.914 -0.265 0.000 2.913 350 V HA 0.053 4.172 4.120 -0.001 0.000 0.260 350 V C 0.157 176.080 176.094 -0.286 0.000 1.098 350 V CA 1.316 63.397 62.300 -0.364 0.000 1.121 350 V CB -0.332 31.360 31.823 -0.218 0.000 0.714 350 V HN 0.445 nan 8.190 nan 0.000 0.487 351 D N 0.432 120.730 120.400 -0.170 0.000 2.861 351 D HA 0.267 4.906 4.640 -0.001 0.000 0.357 351 D C 0.322 176.588 176.300 -0.058 0.000 1.250 351 D CA 0.010 53.956 54.000 -0.091 0.000 0.802 351 D CB 0.717 41.482 40.800 -0.057 0.000 1.141 351 D HN 0.126 nan 8.370 nan 0.000 0.489 352 K N 0.997 121.364 120.400 -0.055 0.000 3.171 352 K HA 0.006 4.326 4.320 -0.001 0.000 0.146 352 K C -0.020 176.603 176.600 0.038 0.000 1.007 352 K CA -0.269 56.012 56.287 -0.010 0.000 1.059 352 K CB -0.044 32.441 32.500 -0.025 0.000 0.669 352 K HN 0.110 nan 8.250 nan 0.000 0.379 353 N N 0.920 119.679 118.700 0.099 0.000 2.780 353 N HA -0.237 4.503 4.740 -0.001 0.000 0.248 353 N C -1.106 174.653 175.510 0.416 0.000 1.102 353 N CA 1.220 54.432 53.050 0.270 0.000 0.697 353 N CB -1.737 36.840 38.487 0.152 0.000 1.028 353 N HN 0.388 nan 8.380 nan 0.000 0.554 354 Y N -2.371 117.940 120.300 0.017 0.000 3.305 354 Y HA -0.314 4.235 4.550 -0.001 0.000 0.212 354 Y C 0.986 176.894 175.900 0.014 0.000 1.248 354 Y CA 1.136 59.250 58.100 0.023 0.000 1.359 354 Y CB -2.059 36.425 38.460 0.041 0.000 1.407 354 Y HN 0.566 nan 8.280 nan 0.000 0.572 355 Q N 1.194 121.049 119.800 0.092 0.000 2.352 355 Q HA 0.077 4.416 4.340 -0.001 0.000 0.260 355 Q C 0.632 176.645 176.000 0.022 0.000 0.976 355 Q CA -0.457 55.378 55.803 0.053 0.000 0.881 355 Q CB 0.792 29.544 28.738 0.025 0.000 1.235 355 Q HN 0.530 nan 8.270 nan 0.000 0.419 356 Q N 5.308 125.119 119.800 0.019 0.000 3.004 356 Q HA 0.085 4.425 4.340 -0.001 0.000 0.256 356 Q C -0.375 175.605 176.000 -0.033 0.000 1.387 356 Q CA -0.580 55.219 55.803 -0.007 0.000 0.962 356 Q CB -0.032 28.706 28.738 0.001 0.000 1.676 356 Q HN 0.541 nan 8.270 nan 0.000 0.568 357 I N 2.045 122.588 120.570 -0.046 0.000 3.214 357 I HA -0.199 3.970 4.170 -0.001 0.000 0.332 357 I C 0.548 176.624 176.117 -0.068 0.000 1.225 357 I CA 0.986 62.252 61.300 -0.056 0.000 1.453 357 I CB -0.358 37.599 38.000 -0.071 0.000 1.321 357 I HN 0.461 nan 8.210 nan 0.000 0.518 358 S N 7.912 123.579 115.700 -0.056 0.000 2.404 358 S HA 0.363 4.833 4.470 -0.001 0.000 0.309 358 S C 0.188 174.749 174.600 -0.065 0.000 1.076 358 S CA -0.792 57.371 58.200 -0.061 0.000 1.095 358 S CB -0.024 63.151 63.200 -0.041 0.000 0.972 358 S HN 0.442 nan 8.310 nan 0.000 0.484 359 L N 4.919 126.088 121.223 -0.090 0.000 2.391 359 L HA 0.275 4.614 4.340 -0.001 0.000 0.249 359 L C 0.378 177.209 176.870 -0.064 0.000 1.308 359 L CA -0.233 54.557 54.840 -0.083 0.000 1.209 359 L CB -0.671 41.318 42.059 -0.117 0.000 1.401 359 L HN 0.534 nan 8.230 nan 0.000 0.416 360 S N 0.000 115.674 115.700 -0.044 0.000 2.498 360 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 360 S CA 0.000 58.182 58.200 -0.029 0.000 1.107 360 S CB 0.000 63.184 63.200 -0.026 0.000 0.593 360 S HN 0.000 nan 8.310 nan 0.000 0.517