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 2hv7_1_D DATA FIRST_RESID 22 DATA SEQUENCE NFIIPKKEIH TVPDMGKWKR SQAYADYIGF ILTLNEGVKG KKLTFEYRVS DATA SEQUENCE EAIEKLVALL NTLDRWIDET PPVDQPSRFG NKAYRTWYAK LDEEAENLVA DATA SEQUENCE TVVPTHLAAA VPEVAVYLKE SVGNSTRIDY GTGHEAAFAA FLCCLCKIGV DATA SEQUENCE LRVDDQIAIV FKVFNRYLEV MRKLQKTYRM EPAGSQGVWG LDDFQFLPFI DATA SEQUENCE WGSSQLIDHP YLEPRHFVDE KAVNENHKDY MFLECILFIT EMKTGPFAEH DATA SEQUENCE SNQLWNISAV PSWSKVNQGL IRMYKAECLE KFPVIQHFKF GSLLPIHPVT DATA SEQUENCE S 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 22 N HA 0.000 nan 4.740 nan 0.000 0.220 22 N C 0.000 175.363 175.510 -0.245 0.000 1.280 22 N CA 0.000 52.897 53.050 -0.255 0.000 0.885 22 N CB 0.000 38.355 38.487 -0.219 0.000 1.341 23 F N 2.051 122.019 119.950 0.031 0.000 2.444 23 F HA 0.541 5.067 4.527 -0.001 0.000 0.331 23 F C 1.199 177.026 175.800 0.045 0.000 1.167 23 F CA -0.455 57.570 58.000 0.041 0.000 1.262 23 F CB 0.452 39.473 39.000 0.035 0.000 1.196 23 F HN 0.122 nan 8.300 nan 0.000 0.583 24 I N -0.800 119.923 120.570 0.256 0.000 3.191 24 I HA 0.476 4.645 4.170 -0.001 0.000 0.313 24 I C -1.103 175.098 176.117 0.140 0.000 1.193 24 I CA -1.326 60.070 61.300 0.161 0.000 0.968 24 I CB 1.872 39.948 38.000 0.126 0.000 1.262 24 I HN 0.149 nan 8.210 nan 0.000 0.456 25 I N 2.787 123.412 120.570 0.092 0.000 2.556 25 I HA 0.259 4.429 4.170 -0.001 0.000 0.284 25 I C -2.124 174.026 176.117 0.054 0.000 1.114 25 I CA -1.830 59.502 61.300 0.053 0.000 1.418 25 I CB -0.091 37.928 38.000 0.032 0.000 1.394 25 I HN 0.396 nan 8.210 nan 0.000 0.552 26 P HA 0.223 nan 4.420 nan 0.000 0.276 26 P C -1.084 176.216 177.300 -0.001 0.000 1.230 26 P CA -0.340 62.755 63.100 -0.009 0.000 0.776 26 P CB 0.455 32.003 31.700 -0.252 0.000 0.888 27 K N 1.088 121.549 120.400 0.102 0.000 2.385 27 K HA 0.520 4.839 4.320 -0.001 0.000 0.248 27 K C -0.463 176.260 176.600 0.204 0.000 0.955 27 K CA -1.302 55.058 56.287 0.121 0.000 0.816 27 K CB 2.006 34.585 32.500 0.131 0.000 1.250 27 K HN 0.101 nan 8.250 nan 0.000 0.434 28 K N 0.959 121.461 120.400 0.170 0.000 2.382 28 K HA -0.029 4.291 4.320 -0.001 0.000 0.275 28 K C -0.356 176.326 176.600 0.137 0.000 1.009 28 K CA 0.254 56.642 56.287 0.169 0.000 0.970 28 K CB 0.522 33.101 32.500 0.132 0.000 0.934 28 K HN 0.742 nan 8.250 nan 0.000 0.479 29 E N 3.244 123.428 120.200 -0.027 0.000 2.665 29 E HA 0.127 4.477 4.350 -0.001 0.000 0.225 29 E C -0.406 175.837 176.600 -0.595 0.000 0.922 29 E CA 0.024 56.254 56.400 -0.283 0.000 1.242 29 E CB 0.599 30.070 29.700 -0.383 0.000 1.197 29 E HN 0.547 nan 8.360 nan 0.000 0.581 30 I N 2.776 123.019 120.570 -0.544 0.000 2.361 30 I HA 0.166 4.336 4.170 -0.001 0.000 0.282 30 I C 1.010 176.894 176.117 -0.388 0.000 1.075 30 I CA -0.225 60.839 61.300 -0.394 0.000 1.205 30 I CB 0.437 38.239 38.000 -0.331 0.000 1.406 30 I HN -0.013 nan 8.210 nan 0.000 0.481 31 H N 2.827 121.977 119.070 0.133 0.000 2.604 31 H HA 0.212 4.768 4.556 -0.001 0.000 0.273 31 H C 0.683 176.197 175.328 0.310 0.000 0.971 31 H CA 0.406 56.562 56.048 0.178 0.000 1.249 31 H CB 0.730 30.552 29.762 0.100 0.000 1.449 31 H HN 0.501 nan 8.280 nan 0.000 0.512 32 T N -2.625 112.160 114.554 0.386 0.000 2.841 32 T HA 0.332 4.681 4.350 -0.001 0.000 0.296 32 T C 1.279 176.029 174.700 0.082 0.000 1.166 32 T CA -0.608 61.572 62.100 0.134 0.000 1.007 32 T CB 2.020 70.927 68.868 0.065 0.000 1.253 32 T HN -0.199 nan 8.240 nan 0.000 0.511 33 V N 1.744 121.526 119.914 -0.220 0.000 2.287 33 V HA -0.024 4.096 4.120 -0.001 0.000 0.248 33 V C -0.555 175.551 176.094 0.020 0.000 1.053 33 V CA 1.855 64.059 62.300 -0.160 0.000 1.027 33 V CB -1.333 30.347 31.823 -0.239 0.000 0.646 33 V HN 0.859 nan 8.190 nan 0.000 0.447 34 P HA 0.014 nan 4.420 nan 0.000 0.256 34 P C 0.436 177.767 177.300 0.053 0.000 1.335 34 P CA 0.706 63.822 63.100 0.026 0.000 0.808 34 P CB 0.029 31.733 31.700 0.006 0.000 1.305 35 D N -0.515 119.940 120.400 0.092 0.000 2.213 35 D HA -0.014 4.626 4.640 -0.001 0.000 0.205 35 D C 2.057 178.422 176.300 0.108 0.000 0.961 35 D CA 0.783 54.834 54.000 0.085 0.000 0.853 35 D CB -0.135 40.715 40.800 0.083 0.000 0.967 35 D HN 0.013 nan 8.370 nan 0.000 0.496 36 M N 0.592 120.287 119.600 0.160 0.000 2.089 36 M HA -0.134 4.345 4.480 -0.001 0.000 0.257 36 M C 2.384 178.777 176.300 0.155 0.000 1.071 36 M CA 1.489 56.925 55.300 0.226 0.000 1.096 36 M CB -1.700 31.025 32.600 0.208 0.000 1.330 36 M HN 0.026 nan 8.290 nan 0.000 0.403 37 G N 0.653 109.488 108.800 0.058 0.000 2.469 37 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.220 37 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.220 37 G C 1.625 176.497 174.900 -0.046 0.000 1.136 37 G CA 1.749 46.838 45.100 -0.018 0.000 0.759 37 G HN 0.593 nan 8.290 nan 0.000 0.562 38 K N -0.346 120.054 120.400 -0.000 0.000 2.186 38 K HA -0.006 4.313 4.320 -0.001 0.000 0.202 38 K C 2.141 178.735 176.600 -0.009 0.000 1.052 38 K CA 0.903 57.175 56.287 -0.025 0.000 0.965 38 K CB -0.610 31.878 32.500 -0.019 0.000 0.746 38 K HN 0.492 nan 8.250 nan 0.000 0.457 39 W N 2.277 123.498 121.300 -0.131 0.000 2.354 39 W HA -0.171 4.489 4.660 -0.001 0.000 0.315 39 W C 0.944 177.381 176.519 -0.136 0.000 1.206 39 W CA 1.409 58.700 57.345 -0.090 0.000 1.290 39 W CB -0.172 29.277 29.460 -0.017 0.000 1.152 39 W HN 0.018 nan 8.180 nan 0.000 0.489 40 K N 0.439 120.512 120.400 -0.545 0.000 2.281 40 K HA -0.183 4.137 4.320 -0.001 0.000 0.203 40 K C 2.051 178.205 176.600 -0.744 0.000 1.046 40 K CA 1.429 57.133 56.287 -0.971 0.000 0.938 40 K CB -0.242 31.906 32.500 -0.586 0.000 0.737 40 K HN 0.226 nan 8.250 nan 0.000 0.458 41 R N 0.805 121.068 120.500 -0.396 0.000 2.312 41 R HA 0.029 4.368 4.340 -0.001 0.000 0.205 41 R C 0.508 176.684 176.300 -0.205 0.000 0.904 41 R CA -0.026 55.920 56.100 -0.257 0.000 1.052 41 R CB 0.530 30.735 30.300 -0.159 0.000 1.014 41 R HN 0.080 nan 8.270 nan 0.000 0.503 42 S N -0.011 115.567 115.700 -0.203 0.000 2.565 42 S HA -0.024 4.446 4.470 -0.001 0.000 0.276 42 S C 1.070 175.606 174.600 -0.107 0.000 1.326 42 S CA -0.688 57.441 58.200 -0.119 0.000 1.045 42 S CB 1.928 65.151 63.200 0.039 0.000 0.918 42 S HN 0.190 nan 8.310 nan 0.000 0.505 43 Q N 3.589 123.270 119.800 -0.198 0.000 2.096 43 Q HA -0.210 4.130 4.340 -0.001 0.000 0.208 43 Q C 2.123 178.138 176.000 0.024 0.000 0.993 43 Q CA 2.647 58.358 55.803 -0.153 0.000 0.862 43 Q CB -1.083 27.415 28.738 -0.401 0.000 0.915 43 Q HN 1.010 nan 8.270 nan 0.000 0.416 44 A N -0.486 122.419 122.820 0.142 0.000 1.917 44 A HA -0.235 4.084 4.320 -0.001 0.000 0.219 44 A C 2.027 179.688 177.584 0.128 0.000 1.182 44 A CA 1.655 53.854 52.037 0.270 0.000 0.633 44 A CB -1.259 18.093 19.000 0.587 0.000 0.819 44 A HN 0.732 nan 8.150 nan 0.000 0.448 45 Y N 0.320 120.482 120.300 -0.230 0.000 2.089 45 Y HA -0.111 4.439 4.550 -0.001 0.000 0.282 45 Y C 2.694 178.460 175.900 -0.223 0.000 1.139 45 Y CA 1.901 59.634 58.100 -0.612 0.000 1.123 45 Y CB -0.495 37.292 38.460 -1.121 0.000 0.980 45 Y HN 0.299 nan 8.280 nan 0.000 0.493 46 A N -0.078 122.796 122.820 0.090 0.000 1.972 46 A HA -0.176 4.144 4.320 -0.001 0.000 0.219 46 A C 1.851 179.450 177.584 0.026 0.000 1.169 46 A CA 1.864 53.946 52.037 0.076 0.000 0.635 46 A CB -0.854 18.192 19.000 0.077 0.000 0.810 46 A HN 0.579 nan 8.150 nan 0.000 0.446 47 D N -1.529 118.901 120.400 0.049 0.000 2.092 47 D HA -0.178 4.461 4.640 -0.001 0.000 0.193 47 D C 1.698 178.066 176.300 0.113 0.000 0.994 47 D CA 1.703 55.747 54.000 0.074 0.000 0.828 47 D CB -0.440 40.411 40.800 0.085 0.000 0.963 47 D HN 0.576 nan 8.370 nan 0.000 0.450 48 Y N 0.651 120.942 120.300 -0.014 0.000 2.089 48 Y HA -0.188 4.362 4.550 -0.001 0.000 0.282 48 Y C 2.235 178.157 175.900 0.036 0.000 1.139 48 Y CA 1.201 59.335 58.100 0.056 0.000 1.123 48 Y CB -0.483 37.980 38.460 0.005 0.000 0.980 48 Y HN -0.073 nan 8.280 nan 0.000 0.493 49 I N 0.697 121.205 120.570 -0.103 0.000 2.361 49 I HA -0.148 4.022 4.170 -0.001 0.000 0.251 49 I C 2.366 178.425 176.117 -0.097 0.000 1.133 49 I CA 1.912 63.101 61.300 -0.186 0.000 1.413 49 I CB -1.069 36.703 38.000 -0.381 0.000 1.073 49 I HN 0.341 nan 8.210 nan 0.000 0.424 50 G N -0.561 108.217 108.800 -0.038 0.000 2.408 50 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.217 50 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.217 50 G C 1.630 176.550 174.900 0.032 0.000 1.150 50 G CA 0.657 45.762 45.100 0.008 0.000 0.776 50 G HN 0.445 nan 8.290 nan 0.000 0.542 51 F N 1.165 121.046 119.950 -0.116 0.000 2.269 51 F HA 0.023 4.550 4.527 -0.001 0.000 0.301 51 F C 2.117 177.841 175.800 -0.127 0.000 1.082 51 F CA 0.408 58.333 58.000 -0.126 0.000 1.360 51 F CB 0.119 39.034 39.000 -0.140 0.000 1.041 51 F HN 0.008 nan 8.300 nan 0.000 0.512 52 I N 0.029 120.448 120.570 -0.251 0.000 2.333 52 I HA -0.183 3.987 4.170 -0.001 0.000 0.246 52 I C 2.324 178.410 176.117 -0.051 0.000 1.106 52 I CA 1.015 62.191 61.300 -0.208 0.000 1.411 52 I CB -1.255 36.619 38.000 -0.211 0.000 1.082 52 I HN 0.178 nan 8.210 nan 0.000 0.420 53 L N 0.021 121.214 121.223 -0.051 0.000 2.109 53 L HA -0.157 4.183 4.340 -0.001 0.000 0.207 53 L C 2.469 179.315 176.870 -0.040 0.000 1.086 53 L CA 1.298 56.133 54.840 -0.007 0.000 0.760 53 L CB -1.200 40.859 42.059 -0.000 0.000 0.910 53 L HN 0.228 nan 8.230 nan 0.000 0.437 54 T N 0.854 115.354 114.554 -0.091 0.000 2.635 54 T HA -0.218 4.132 4.350 -0.001 0.000 0.267 54 T C 1.940 176.520 174.700 -0.200 0.000 1.040 54 T CA 1.527 63.553 62.100 -0.124 0.000 1.156 54 T CB -0.506 68.289 68.868 -0.122 0.000 0.863 54 T HN 0.205 nan 8.240 nan 0.000 0.430 55 L N 1.251 122.283 121.223 -0.318 0.000 2.072 55 L HA 0.012 4.351 4.340 -0.001 0.000 0.205 55 L C 2.672 179.301 176.870 -0.401 0.000 1.079 55 L CA 1.311 55.857 54.840 -0.489 0.000 0.752 55 L CB -0.837 40.739 42.059 -0.804 0.000 0.906 55 L HN 0.279 nan 8.230 nan 0.000 0.436 56 N N 0.491 119.176 118.700 -0.024 0.000 2.094 56 N HA -0.288 4.451 4.740 -0.001 0.000 0.191 56 N C 1.808 177.337 175.510 0.031 0.000 1.023 56 N CA 1.787 54.968 53.050 0.219 0.000 0.857 56 N CB 0.030 38.699 38.487 0.303 0.000 1.013 56 N HN 0.241 nan 8.380 nan 0.000 0.426 57 E N -0.952 119.228 120.200 -0.033 0.000 2.112 57 E HA 0.100 4.450 4.350 -0.001 0.000 0.190 57 E C 1.930 178.464 176.600 -0.111 0.000 0.979 57 E CA 1.152 57.524 56.400 -0.048 0.000 0.814 57 E CB -0.745 28.933 29.700 -0.037 0.000 0.762 57 E HN 0.485 nan 8.360 nan 0.000 0.460 58 G N 0.161 108.854 108.800 -0.179 0.000 2.448 58 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.219 58 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.219 58 G C 1.554 176.258 174.900 -0.327 0.000 1.127 58 G CA 1.241 46.198 45.100 -0.238 0.000 0.766 58 G HN 0.336 nan 8.290 nan 0.000 0.552 59 V N -1.862 117.840 119.914 -0.353 0.000 3.235 59 V HA 0.290 4.409 4.120 -0.001 0.000 0.259 59 V C 1.227 177.204 176.094 -0.194 0.000 1.133 59 V CA 0.236 62.290 62.300 -0.411 0.000 1.128 59 V CB -0.620 30.987 31.823 -0.361 0.000 0.757 59 V HN 0.219 nan 8.190 nan 0.000 0.469 60 K N 1.368 121.697 120.400 -0.119 0.000 2.547 60 K HA 0.015 4.335 4.320 -0.001 0.000 0.275 60 K C 1.425 177.980 176.600 -0.075 0.000 1.001 60 K CA 1.283 57.540 56.287 -0.051 0.000 1.111 60 K CB -0.368 32.108 32.500 -0.039 0.000 0.832 60 K HN 0.868 nan 8.250 nan 0.000 0.485 61 G N 3.115 111.909 108.800 -0.010 0.000 2.270 61 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.268 61 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.268 61 G C -0.187 174.699 174.900 -0.023 0.000 0.982 61 G CA 1.111 46.211 45.100 0.001 0.000 0.628 61 G HN 0.618 nan 8.290 nan 0.000 0.544 62 K N 0.525 120.849 120.400 -0.127 0.000 2.098 62 K HA 0.562 4.881 4.320 -0.001 0.000 0.261 62 K C 0.449 177.054 176.600 0.008 0.000 0.987 62 K CA -0.537 55.564 56.287 -0.310 0.000 0.916 62 K CB 1.102 33.091 32.500 -0.851 0.000 1.039 62 K HN 0.153 nan 8.250 nan 0.000 0.455 63 K N 1.634 122.042 120.400 0.015 0.000 2.118 63 K HA 0.169 4.488 4.320 -0.001 0.000 0.264 63 K C 1.039 177.512 176.600 -0.212 0.000 1.000 63 K CA -0.326 55.830 56.287 -0.218 0.000 0.929 63 K CB 0.806 33.217 32.500 -0.149 0.000 1.021 63 K HN 0.429 nan 8.250 nan 0.000 0.463 64 L N 1.183 122.016 121.223 -0.649 0.000 2.263 64 L HA -0.186 4.154 4.340 -0.001 0.000 0.216 64 L C 1.671 178.457 176.870 -0.141 0.000 1.111 64 L CA 1.426 55.807 54.840 -0.765 0.000 0.773 64 L CB -0.395 41.289 42.059 -0.625 0.000 0.906 64 L HN 0.773 nan 8.230 nan 0.000 0.439 65 T N -3.651 110.877 114.554 -0.044 0.000 3.287 65 T HA 0.136 4.486 4.350 -0.001 0.000 0.253 65 T C 0.067 174.854 174.700 0.144 0.000 0.975 65 T CA -0.472 61.653 62.100 0.042 0.000 0.912 65 T CB -0.596 68.248 68.868 -0.040 0.000 1.071 65 T HN -0.117 nan 8.240 nan 0.000 0.578 66 F N 2.945 122.984 119.950 0.148 0.000 2.418 66 F HA 0.290 4.817 4.527 -0.001 0.000 0.341 66 F C 0.627 176.474 175.800 0.079 0.000 1.120 66 F CA -1.079 57.023 58.000 0.169 0.000 1.232 66 F CB 0.811 40.003 39.000 0.321 0.000 1.175 66 F HN 0.160 nan 8.300 nan 0.000 0.569 67 E N 5.934 125.977 120.200 -0.262 0.000 2.003 67 E HA 0.051 4.401 4.350 -0.001 0.000 0.279 67 E C -1.197 175.367 176.600 -0.061 0.000 1.132 67 E CA -0.004 56.248 56.400 -0.246 0.000 0.888 67 E CB -0.157 29.370 29.700 -0.288 0.000 1.056 67 E HN 0.491 nan 8.360 nan 0.000 0.399 68 Y N -0.285 120.049 120.300 0.057 0.000 2.587 68 Y HA 0.546 5.096 4.550 -0.001 0.000 0.337 68 Y C 0.283 176.193 175.900 0.017 0.000 1.065 68 Y CA -1.720 56.411 58.100 0.052 0.000 1.126 68 Y CB 0.733 39.227 38.460 0.057 0.000 1.279 68 Y HN -0.000 nan 8.280 nan 0.000 0.489 69 R N 1.531 122.175 120.500 0.240 0.000 2.458 69 R HA 0.246 4.585 4.340 -0.001 0.000 0.303 69 R C -1.122 175.321 176.300 0.237 0.000 1.013 69 R CA -0.232 55.959 56.100 0.153 0.000 1.026 69 R CB 0.308 30.661 30.300 0.088 0.000 0.948 69 R HN 0.639 nan 8.270 nan 0.000 0.417 70 V N 2.183 122.187 119.914 0.152 0.000 2.275 70 V HA 0.100 4.220 4.120 -0.001 0.000 0.272 70 V C 0.855 177.002 176.094 0.087 0.000 1.028 70 V CA -0.667 61.730 62.300 0.161 0.000 0.810 70 V CB 1.071 32.965 31.823 0.118 0.000 1.043 70 V HN 0.702 nan 8.190 nan 0.000 0.453 71 S N 2.311 118.057 115.700 0.076 0.000 2.579 71 S HA 0.083 4.553 4.470 -0.001 0.000 0.275 71 S C 1.330 175.956 174.600 0.044 0.000 1.345 71 S CA 0.089 58.317 58.200 0.046 0.000 1.031 71 S CB 1.133 64.352 63.200 0.032 0.000 0.892 71 S HN 0.926 nan 8.310 nan 0.000 0.529 72 E N 3.141 123.360 120.200 0.032 0.000 2.110 72 E HA -0.143 4.207 4.350 -0.001 0.000 0.193 72 E C 2.022 178.640 176.600 0.030 0.000 0.988 72 E CA 1.282 57.699 56.400 0.029 0.000 0.804 72 E CB -0.403 29.311 29.700 0.022 0.000 0.745 72 E HN 0.783 nan 8.360 nan 0.000 0.458 73 A N 1.514 124.349 122.820 0.025 0.000 1.892 73 A HA -0.219 4.101 4.320 -0.001 0.000 0.218 73 A C 2.174 179.779 177.584 0.035 0.000 1.188 73 A CA 1.565 53.614 52.037 0.021 0.000 0.631 73 A CB -0.688 18.314 19.000 0.004 0.000 0.822 73 A HN 0.373 nan 8.150 nan 0.000 0.447 74 I N 0.153 120.749 120.570 0.043 0.000 2.194 74 I HA -0.285 3.884 4.170 -0.001 0.000 0.246 74 I C 2.353 178.516 176.117 0.076 0.000 1.093 74 I CA 2.113 63.451 61.300 0.064 0.000 1.355 74 I CB -1.468 36.578 38.000 0.076 0.000 1.046 74 I HN 0.526 nan 8.210 nan 0.000 0.413 75 E N 0.565 120.803 120.200 0.064 0.000 2.047 75 E HA -0.180 4.170 4.350 -0.001 0.000 0.191 75 E C 2.019 178.650 176.600 0.052 0.000 0.987 75 E CA 0.820 57.254 56.400 0.057 0.000 0.799 75 E CB -0.092 29.634 29.700 0.043 0.000 0.752 75 E HN 0.353 nan 8.360 nan 0.000 0.449 76 K N 0.593 121.021 120.400 0.047 0.000 2.362 76 K HA -0.071 4.248 4.320 -0.001 0.000 0.200 76 K C 2.063 178.703 176.600 0.066 0.000 1.046 76 K CA 0.614 56.928 56.287 0.045 0.000 0.952 76 K CB -0.036 32.485 32.500 0.036 0.000 0.753 76 K HN 0.215 nan 8.250 nan 0.000 0.466 77 L N 0.159 121.435 121.223 0.088 0.000 2.068 77 L HA -0.132 4.208 4.340 -0.001 0.000 0.204 77 L C 2.334 179.285 176.870 0.134 0.000 1.076 77 L CA 0.615 55.539 54.840 0.140 0.000 0.753 77 L CB -0.404 41.751 42.059 0.160 0.000 0.910 77 L HN -0.157 nan 8.230 nan 0.000 0.439 78 V N 0.144 120.122 119.914 0.107 0.000 2.287 78 V HA -0.323 3.797 4.120 -0.001 0.000 0.248 78 V C 2.765 178.884 176.094 0.042 0.000 1.053 78 V CA 1.817 64.167 62.300 0.084 0.000 1.027 78 V CB -1.101 30.766 31.823 0.073 0.000 0.646 78 V HN 0.496 nan 8.190 nan 0.000 0.447 79 A N -0.365 122.472 122.820 0.029 0.000 1.948 79 A HA -0.262 4.058 4.320 -0.001 0.000 0.220 79 A C 2.274 179.839 177.584 -0.031 0.000 1.177 79 A CA 2.351 54.386 52.037 -0.003 0.000 0.636 79 A CB -0.605 18.397 19.000 0.004 0.000 0.815 79 A HN 0.526 nan 8.150 nan 0.000 0.449 80 L N -0.931 120.294 121.223 0.003 0.000 2.056 80 L HA -0.103 4.236 4.340 -0.001 0.000 0.207 80 L C 2.379 179.215 176.870 -0.058 0.000 1.078 80 L CA 1.343 56.171 54.840 -0.019 0.000 0.749 80 L CB -0.161 41.941 42.059 0.072 0.000 0.901 80 L HN 0.417 nan 8.230 nan 0.000 0.433 81 L N -0.434 120.797 121.223 0.014 0.000 2.156 81 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 81 L C 2.132 178.962 176.870 -0.068 0.000 1.095 81 L CA 0.609 55.453 54.840 0.007 0.000 0.770 81 L CB -0.582 41.521 42.059 0.073 0.000 0.914 81 L HN 0.309 nan 8.230 nan 0.000 0.439 82 N N -0.592 118.063 118.700 -0.075 0.000 2.223 82 N HA -0.135 4.604 4.740 -0.001 0.000 0.185 82 N C 1.787 177.184 175.510 -0.188 0.000 1.016 82 N CA 1.663 54.653 53.050 -0.100 0.000 0.863 82 N CB -0.414 38.033 38.487 -0.066 0.000 0.983 82 N HN 0.278 nan 8.380 nan 0.000 0.429 83 T N 0.992 115.365 114.554 -0.301 0.000 2.737 83 T HA -0.059 4.290 4.350 -0.001 0.000 0.265 83 T C 1.920 176.105 174.700 -0.858 0.000 1.038 83 T CA 0.585 62.315 62.100 -0.616 0.000 1.144 83 T CB -0.352 68.073 68.868 -0.738 0.000 0.866 83 T HN 0.009 nan 8.240 nan 0.000 0.434 84 L N 1.772 122.656 121.223 -0.565 0.000 1.990 84 L HA -0.125 4.215 4.340 -0.001 0.000 0.213 84 L C 2.428 179.368 176.870 0.117 0.000 1.072 84 L CA 1.693 56.444 54.840 -0.148 0.000 0.755 84 L CB -0.965 41.156 42.059 0.103 0.000 0.889 84 L HN 0.200 nan 8.230 nan 0.000 0.432 85 D N -0.474 119.911 120.400 -0.024 0.000 2.116 85 D HA -0.266 4.373 4.640 -0.001 0.000 0.193 85 D C 2.419 178.728 176.300 0.015 0.000 0.998 85 D CA 1.400 55.385 54.000 -0.024 0.000 0.836 85 D CB 0.001 40.758 40.800 -0.072 0.000 0.951 85 D HN 0.227 nan 8.370 nan 0.000 0.449 86 R N -0.821 119.648 120.500 -0.052 0.000 2.096 86 R HA -0.132 4.207 4.340 -0.001 0.000 0.235 86 R C 2.207 178.633 176.300 0.210 0.000 1.127 86 R CA 1.282 57.390 56.100 0.013 0.000 0.968 86 R CB -0.405 29.857 30.300 -0.064 0.000 0.861 86 R HN 0.234 nan 8.270 nan 0.000 0.440 87 W N 0.765 122.173 121.300 0.180 0.000 2.465 87 W HA -0.023 4.636 4.660 -0.001 0.000 0.268 87 W C 1.737 178.484 176.519 0.379 0.000 1.242 87 W CA 0.230 57.723 57.345 0.246 0.000 1.248 87 W CB -0.481 29.089 29.460 0.183 0.000 1.118 87 W HN 0.173 nan 8.180 nan 0.000 0.587 88 I N 0.220 121.081 120.570 0.485 0.000 2.163 88 I HA -0.279 3.891 4.170 -0.001 0.000 0.240 88 I C 2.105 178.326 176.117 0.173 0.000 1.081 88 I CA 1.490 62.931 61.300 0.235 0.000 1.353 88 I CB -0.687 37.269 38.000 -0.074 0.000 1.054 88 I HN -0.219 nan 8.210 nan 0.000 0.407 89 D N 0.967 121.437 120.400 0.117 0.000 2.158 89 D HA -0.227 4.413 4.640 -0.001 0.000 0.197 89 D C 1.979 178.356 176.300 0.129 0.000 0.995 89 D CA 1.458 55.509 54.000 0.086 0.000 0.846 89 D CB -0.301 40.536 40.800 0.062 0.000 0.941 89 D HN 0.448 nan 8.370 nan 0.000 0.456 90 E N -0.568 119.749 120.200 0.195 0.000 2.358 90 E HA 0.001 4.350 4.350 -0.001 0.000 0.195 90 E C -0.061 176.635 176.600 0.161 0.000 1.010 90 E CA 0.509 57.013 56.400 0.174 0.000 0.856 90 E CB 0.377 30.201 29.700 0.207 0.000 0.795 90 E HN 0.072 nan 8.360 nan 0.000 0.504 91 T N 3.280 117.970 114.554 0.228 0.000 2.947 91 T HA 0.244 4.593 4.350 -0.001 0.000 0.337 91 T C -2.525 172.330 174.700 0.259 0.000 1.139 91 T CA -1.598 60.634 62.100 0.221 0.000 0.992 91 T CB 1.282 70.305 68.868 0.257 0.000 1.043 91 T HN -0.033 nan 8.240 nan 0.000 0.498 92 P HA 0.323 nan 4.420 nan 0.000 0.275 92 P C -2.842 174.584 177.300 0.210 0.000 1.227 92 P CA -1.920 61.271 63.100 0.153 0.000 0.781 92 P CB -0.048 31.706 31.700 0.089 0.000 0.906 93 P HA -0.027 nan 4.420 nan 0.000 0.267 93 P C 0.205 177.584 177.300 0.131 0.000 1.209 93 P CA 0.006 63.247 63.100 0.235 0.000 0.763 93 P CB 0.036 31.825 31.700 0.149 0.000 0.816 94 V N 0.832 120.816 119.914 0.116 0.000 3.139 94 V HA 0.038 4.158 4.120 -0.001 0.000 0.307 94 V C 0.946 177.073 176.094 0.056 0.000 1.095 94 V CA 0.454 62.798 62.300 0.072 0.000 1.160 94 V CB 0.470 32.328 31.823 0.058 0.000 1.003 94 V HN 0.399 nan 8.190 nan 0.000 0.489 95 D N 0.612 121.036 120.400 0.040 0.000 2.333 95 D HA -0.010 4.629 4.640 -0.001 0.000 0.208 95 D C 1.355 177.668 176.300 0.022 0.000 0.984 95 D CA 0.629 54.646 54.000 0.028 0.000 0.873 95 D CB 0.173 40.986 40.800 0.021 0.000 0.935 95 D HN 0.969 nan 8.370 nan 0.000 0.521 96 Q N 2.353 122.167 119.800 0.024 0.000 2.431 96 Q HA -0.056 4.283 4.340 -0.001 0.000 0.349 96 Q C -2.345 173.664 176.000 0.014 0.000 1.119 96 Q CA -0.471 55.343 55.803 0.019 0.000 1.065 96 Q CB 0.056 28.808 28.738 0.023 0.000 1.149 96 Q HN -0.014 nan 8.270 nan 0.000 0.403 97 P HA 0.052 nan 4.420 nan 0.000 0.281 97 P C -1.148 176.148 177.300 -0.007 0.000 1.286 97 P CA -0.052 63.045 63.100 -0.004 0.000 0.772 97 P CB 1.022 32.715 31.700 -0.012 0.000 0.862 98 S N 2.588 118.283 115.700 -0.008 0.000 2.570 98 S HA 0.514 4.983 4.470 -0.001 0.000 0.286 98 S C 0.720 175.288 174.600 -0.053 0.000 1.099 98 S CA -0.946 57.248 58.200 -0.010 0.000 0.913 98 S CB 2.270 65.488 63.200 0.029 0.000 1.085 98 S HN 0.492 nan 8.310 nan 0.000 0.480 99 R N -0.097 120.333 120.500 -0.117 0.000 2.334 99 R HA 0.389 4.728 4.340 -0.001 0.000 0.216 99 R C -0.508 175.505 176.300 -0.478 0.000 0.905 99 R CA 0.057 55.972 56.100 -0.307 0.000 1.064 99 R CB -0.254 29.790 30.300 -0.427 0.000 1.046 99 R HN 0.493 nan 8.270 nan 0.000 0.508 100 F N 0.460 120.416 119.950 0.011 0.000 3.336 100 F HA 0.457 4.984 4.527 -0.000 0.000 0.214 100 F C 1.051 176.864 175.800 0.022 0.000 1.614 100 F CA -0.575 57.432 58.000 0.011 0.000 0.939 100 F CB -0.531 38.472 39.000 0.006 0.000 1.865 100 F HN -0.066 nan 8.300 nan 0.000 0.306 101 G N 1.670 110.647 108.800 0.294 0.000 2.305 101 G HA2 0.050 4.010 3.960 -0.001 0.000 0.243 101 G HA3 0.050 4.010 3.960 -0.001 0.000 0.243 101 G C -0.313 174.676 174.900 0.149 0.000 1.288 101 G CA -0.239 44.952 45.100 0.152 0.000 0.901 101 G HN 0.397 nan 8.290 nan 0.000 0.516 102 N N 1.618 120.413 118.700 0.159 0.000 2.520 102 N HA 0.036 4.775 4.740 -0.001 0.000 0.273 102 N C 1.123 176.710 175.510 0.128 0.000 1.155 102 N CA -0.458 52.688 53.050 0.160 0.000 0.967 102 N CB 0.779 39.405 38.487 0.231 0.000 1.092 102 N HN 0.348 nan 8.380 nan 0.000 0.457 103 K N 2.598 123.053 120.400 0.092 0.000 2.504 103 K HA -0.013 4.307 4.320 -0.001 0.000 0.195 103 K C 1.244 177.851 176.600 0.011 0.000 1.036 103 K CA 0.259 56.583 56.287 0.062 0.000 0.984 103 K CB -0.077 32.454 32.500 0.052 0.000 0.788 103 K HN 0.583 nan 8.250 nan 0.000 0.488 104 A N 0.499 123.308 122.820 -0.018 0.000 2.168 104 A HA -0.159 4.161 4.320 -0.001 0.000 0.215 104 A C 1.934 179.205 177.584 -0.522 0.000 1.152 104 A CA 0.564 52.522 52.037 -0.132 0.000 0.716 104 A CB -0.485 18.546 19.000 0.052 0.000 0.794 104 A HN 0.362 nan 8.150 nan 0.000 0.465 105 Y N 0.969 120.830 120.300 -0.731 0.000 2.114 105 Y HA -0.259 4.291 4.550 -0.001 0.000 0.284 105 Y C 2.447 178.277 175.900 -0.116 0.000 1.143 105 Y CA 2.098 59.816 58.100 -0.638 0.000 1.135 105 Y CB -0.210 38.084 38.460 -0.277 0.000 0.980 105 Y HN 0.239 nan 8.280 nan 0.000 0.499 106 R N -0.500 120.023 120.500 0.039 0.000 2.140 106 R HA -0.211 4.128 4.340 -0.001 0.000 0.250 106 R C 1.993 178.268 176.300 -0.042 0.000 1.150 106 R CA 2.156 58.275 56.100 0.032 0.000 0.966 106 R CB -1.415 28.912 30.300 0.045 0.000 0.869 106 R HN 0.410 nan 8.270 nan 0.000 0.445 107 T N -0.298 114.209 114.554 -0.077 0.000 2.812 107 T HA -0.147 4.202 4.350 -0.001 0.000 0.264 107 T C 1.343 175.982 174.700 -0.102 0.000 1.042 107 T CA 1.097 63.151 62.100 -0.077 0.000 1.140 107 T CB -0.351 68.484 68.868 -0.055 0.000 0.870 107 T HN 0.486 nan 8.240 nan 0.000 0.445 108 W N 1.027 122.144 121.300 -0.305 0.000 2.333 108 W HA -0.221 4.439 4.660 -0.000 0.000 0.316 108 W C 2.089 178.433 176.519 -0.291 0.000 1.215 108 W CA 0.988 58.172 57.345 -0.268 0.000 1.278 108 W CB -0.717 28.576 29.460 -0.278 0.000 1.154 108 W HN 0.259 nan 8.180 nan 0.000 0.486 109 Y N 1.123 121.201 120.300 -0.369 0.000 2.081 109 Y HA -0.335 4.214 4.550 -0.001 0.000 0.280 109 Y C 2.507 178.162 175.900 -0.409 0.000 1.163 109 Y CA 3.217 61.036 58.100 -0.469 0.000 1.135 109 Y CB -1.103 37.168 38.460 -0.315 0.000 0.970 109 Y HN 0.029 nan 8.280 nan 0.000 0.498 110 A N -0.345 122.390 122.820 -0.143 0.000 2.024 110 A HA -0.263 4.057 4.320 -0.001 0.000 0.220 110 A C 2.105 179.475 177.584 -0.357 0.000 1.164 110 A CA 2.030 53.968 52.037 -0.166 0.000 0.643 110 A CB -0.686 18.255 19.000 -0.099 0.000 0.806 110 A HN 0.456 nan 8.150 nan 0.000 0.451 111 K N -0.212 119.877 120.400 -0.518 0.000 2.001 111 K HA -0.051 4.268 4.320 -0.001 0.000 0.208 111 K C 1.795 177.946 176.600 -0.748 0.000 1.048 111 K CA 1.535 57.390 56.287 -0.721 0.000 0.932 111 K CB -0.674 31.248 32.500 -0.963 0.000 0.715 111 K HN 0.328 nan 8.250 nan 0.000 0.437 112 L N 1.154 121.913 121.223 -0.773 0.000 2.042 112 L HA -0.204 4.135 4.340 -0.001 0.000 0.210 112 L C 1.868 178.458 176.870 -0.467 0.000 1.076 112 L CA 2.414 56.935 54.840 -0.532 0.000 0.749 112 L CB -0.819 40.755 42.059 -0.808 0.000 0.893 112 L HN 0.384 nan 8.230 nan 0.000 0.432 113 D N -0.566 119.483 120.400 -0.584 0.000 2.106 113 D HA -0.240 4.400 4.640 -0.001 0.000 0.191 113 D C 2.007 178.171 176.300 -0.227 0.000 0.997 113 D CA 1.601 55.381 54.000 -0.367 0.000 0.834 113 D CB -0.079 40.575 40.800 -0.244 0.000 0.956 113 D HN 0.428 nan 8.370 nan 0.000 0.448 114 E N -0.393 119.663 120.200 -0.241 0.000 2.268 114 E HA -0.110 4.240 4.350 -0.001 0.000 0.195 114 E C 1.365 177.872 176.600 -0.154 0.000 0.995 114 E CA 0.747 57.038 56.400 -0.182 0.000 0.836 114 E CB 0.133 29.712 29.700 -0.203 0.000 0.763 114 E HN 0.492 nan 8.360 nan 0.000 0.491 115 E N -0.790 119.307 120.200 -0.172 0.000 2.562 115 E HA 0.181 4.530 4.350 -0.001 0.000 0.214 115 E C 1.620 178.228 176.600 0.013 0.000 0.979 115 E CA 0.243 56.608 56.400 -0.058 0.000 1.002 115 E CB 0.601 30.288 29.700 -0.021 0.000 1.048 115 E HN 0.090 nan 8.360 nan 0.000 0.488 116 A N 1.933 124.725 122.820 -0.046 0.000 1.873 116 A HA -0.250 4.069 4.320 -0.001 0.000 0.218 116 A C 2.042 179.628 177.584 0.004 0.000 1.193 116 A CA 1.639 53.655 52.037 -0.034 0.000 0.629 116 A CB -0.369 18.582 19.000 -0.082 0.000 0.826 116 A HN 0.176 nan 8.150 nan 0.000 0.447 117 E N -0.241 119.956 120.200 -0.005 0.000 2.031 117 E HA -0.201 4.149 4.350 -0.001 0.000 0.193 117 E C 1.750 178.360 176.600 0.017 0.000 0.994 117 E CA 1.165 57.569 56.400 0.007 0.000 0.800 117 E CB -0.378 29.317 29.700 -0.008 0.000 0.752 117 E HN 0.533 nan 8.360 nan 0.000 0.447 118 N N 0.791 119.501 118.700 0.016 0.000 2.334 118 N HA -0.157 4.582 4.740 -0.001 0.000 0.187 118 N C 1.839 177.375 175.510 0.043 0.000 1.016 118 N CA 0.906 53.973 53.050 0.028 0.000 0.879 118 N CB -0.142 38.365 38.487 0.032 0.000 0.965 118 N HN 0.204 nan 8.380 nan 0.000 0.438 119 L N -0.503 120.752 121.223 0.053 0.000 2.130 119 L HA 0.011 4.350 4.340 -0.001 0.000 0.200 119 L C 2.141 179.050 176.870 0.065 0.000 1.075 119 L CA 0.419 55.291 54.840 0.054 0.000 0.768 119 L CB -0.511 41.574 42.059 0.044 0.000 0.933 119 L HN -0.105 nan 8.230 nan 0.000 0.451 120 V N 0.701 120.666 119.914 0.086 0.000 2.469 120 V HA -0.323 3.797 4.120 -0.001 0.000 0.251 120 V C 2.825 178.949 176.094 0.051 0.000 1.064 120 V CA 1.665 64.035 62.300 0.117 0.000 1.066 120 V CB -1.084 30.835 31.823 0.160 0.000 0.667 120 V HN 0.486 nan 8.190 nan 0.000 0.461 121 A N 1.083 123.920 122.820 0.029 0.000 1.927 121 A HA -0.337 3.983 4.320 -0.001 0.000 0.220 121 A C 2.500 180.091 177.584 0.010 0.000 1.185 121 A CA 2.930 54.972 52.037 0.008 0.000 0.639 121 A CB -1.184 17.821 19.000 0.009 0.000 0.820 121 A HN 0.685 nan 8.150 nan 0.000 0.451 122 T N -3.219 111.350 114.554 0.024 0.000 3.007 122 T HA -0.000 4.349 4.350 -0.001 0.000 0.270 122 T C 1.441 176.153 174.700 0.020 0.000 1.107 122 T CA 1.467 63.581 62.100 0.022 0.000 1.118 122 T CB -0.282 68.603 68.868 0.027 0.000 0.889 122 T HN 0.141 nan 8.240 nan 0.000 0.506 123 V N 0.379 120.305 119.914 0.021 0.000 2.949 123 V HA 0.251 4.370 4.120 -0.001 0.000 0.245 123 V C 1.054 177.137 176.094 -0.019 0.000 1.086 123 V CA 0.081 62.388 62.300 0.012 0.000 1.097 123 V CB 0.293 32.134 31.823 0.029 0.000 0.762 123 V HN 0.363 nan 8.190 nan 0.000 0.470 124 V N 2.992 122.885 119.914 -0.035 0.000 2.472 124 V HA 0.382 4.501 4.120 -0.001 0.000 0.290 124 V C -2.115 173.940 176.094 -0.065 0.000 1.037 124 V CA -1.759 60.495 62.300 -0.075 0.000 0.908 124 V CB 1.428 33.182 31.823 -0.115 0.000 0.985 124 V HN 0.297 nan 8.190 nan 0.000 0.454 125 P HA 0.152 nan 4.420 nan 0.000 0.272 125 P C 0.805 178.060 177.300 -0.074 0.000 1.223 125 P CA -0.095 62.990 63.100 -0.025 0.000 0.784 125 P CB 0.660 32.402 31.700 0.070 0.000 0.923 126 T N 0.134 114.696 114.554 0.013 0.000 2.803 126 T HA -0.193 4.156 4.350 -0.001 0.000 0.269 126 T C 1.620 176.334 174.700 0.023 0.000 1.052 126 T CA 1.708 63.815 62.100 0.011 0.000 1.136 126 T CB -0.902 67.991 68.868 0.042 0.000 0.864 126 T HN 0.649 nan 8.240 nan 0.000 0.467 127 H N 1.186 120.262 119.070 0.009 0.000 2.518 127 H HA 0.044 4.600 4.556 -0.001 0.000 0.289 127 H C 1.231 176.580 175.328 0.035 0.000 1.051 127 H CA 0.810 56.872 56.048 0.024 0.000 1.280 127 H CB -0.479 29.298 29.762 0.026 0.000 1.380 127 H HN 0.371 nan 8.280 nan 0.000 0.566 128 L N 0.797 121.784 121.223 -0.394 0.000 3.110 128 L HA 0.409 4.749 4.340 -0.001 0.000 0.266 128 L C 2.195 178.916 176.870 -0.249 0.000 1.257 128 L CA 0.142 54.798 54.840 -0.306 0.000 1.038 128 L CB 0.487 42.300 42.059 -0.410 0.000 1.395 128 L HN 0.168 nan 8.230 nan 0.000 0.566 129 A N 0.776 123.510 122.820 -0.142 0.000 1.978 129 A HA -0.155 4.165 4.320 -0.001 0.000 0.220 129 A C 2.409 179.917 177.584 -0.128 0.000 1.170 129 A CA 1.863 53.835 52.037 -0.109 0.000 0.636 129 A CB -0.200 18.773 19.000 -0.045 0.000 0.810 129 A HN 0.456 nan 8.150 nan 0.000 0.448 130 A N -0.858 121.890 122.820 -0.120 0.000 2.209 130 A HA 0.397 4.716 4.320 -0.001 0.000 0.212 130 A C 2.090 179.462 177.584 -0.353 0.000 1.158 130 A CA 1.293 53.273 52.037 -0.094 0.000 0.742 130 A CB -0.529 18.527 19.000 0.093 0.000 0.790 130 A HN 0.941 nan 8.150 nan 0.000 0.472 131 A N -0.805 121.591 122.820 -0.706 0.000 2.178 131 A HA 0.274 4.594 4.320 -0.001 0.000 0.211 131 A C 1.951 179.285 177.584 -0.417 0.000 1.157 131 A CA 0.880 52.291 52.037 -1.044 0.000 0.780 131 A CB -0.429 17.809 19.000 -1.271 0.000 0.828 131 A HN 0.236 nan 8.150 nan 0.000 0.476 132 V N 1.165 120.927 119.914 -0.253 0.000 2.231 132 V HA -0.210 3.910 4.120 -0.001 0.000 0.248 132 V C -0.103 175.959 176.094 -0.053 0.000 1.054 132 V CA 2.859 65.092 62.300 -0.112 0.000 1.015 132 V CB -1.370 30.408 31.823 -0.075 0.000 0.638 132 V HN 0.409 nan 8.190 nan 0.000 0.444 133 P HA -0.148 nan 4.420 nan 0.000 0.217 133 P C 1.604 178.910 177.300 0.008 0.000 1.150 133 P CA 1.609 64.702 63.100 -0.012 0.000 0.832 133 P CB 0.066 31.763 31.700 -0.005 0.000 0.787 134 E N -0.004 120.204 120.200 0.014 0.000 2.017 134 E HA -0.156 4.194 4.350 -0.001 0.000 0.193 134 E C 1.790 178.471 176.600 0.136 0.000 0.997 134 E CA 1.556 58.002 56.400 0.077 0.000 0.804 134 E CB -0.925 28.861 29.700 0.142 0.000 0.757 134 E HN -0.110 nan 8.360 nan 0.000 0.448 135 V N 1.284 121.282 119.914 0.140 0.000 2.343 135 V HA -0.252 3.868 4.120 -0.001 0.000 0.247 135 V C 2.500 178.817 176.094 0.371 0.000 1.051 135 V CA 1.775 64.238 62.300 0.271 0.000 1.036 135 V CB -0.920 30.960 31.823 0.095 0.000 0.654 135 V HN 0.531 nan 8.190 nan 0.000 0.451 136 A N -0.284 122.657 122.820 0.202 0.000 2.024 136 A HA -0.153 4.167 4.320 -0.001 0.000 0.220 136 A C 2.364 179.983 177.584 0.058 0.000 1.164 136 A CA 1.902 54.019 52.037 0.133 0.000 0.643 136 A CB -0.574 18.457 19.000 0.052 0.000 0.806 136 A HN 0.371 nan 8.150 nan 0.000 0.451 137 V N -1.468 118.454 119.914 0.012 0.000 2.358 137 V HA -0.279 3.840 4.120 -0.001 0.000 0.246 137 V C 2.306 178.311 176.094 -0.148 0.000 1.047 137 V CA 1.927 64.153 62.300 -0.122 0.000 1.035 137 V CB -1.092 30.587 31.823 -0.241 0.000 0.658 137 V HN 0.684 nan 8.190 nan 0.000 0.452 138 Y N -0.525 119.804 120.300 0.049 0.000 2.181 138 Y HA -0.215 4.334 4.550 -0.001 0.000 0.288 138 Y C 2.240 178.169 175.900 0.048 0.000 1.146 138 Y CA 1.577 59.712 58.100 0.058 0.000 1.164 138 Y CB -0.694 37.849 38.460 0.138 0.000 0.982 138 Y HN 0.189 nan 8.280 nan 0.000 0.515 139 L N 0.826 122.070 121.223 0.036 0.000 2.042 139 L HA -0.228 4.111 4.340 -0.001 0.000 0.210 139 L C 1.894 178.762 176.870 -0.004 0.000 1.076 139 L CA 1.916 56.613 54.840 -0.238 0.000 0.749 139 L CB -0.552 41.188 42.059 -0.532 0.000 0.893 139 L HN 0.072 nan 8.230 nan 0.000 0.432 140 K N -0.850 119.548 120.400 -0.002 0.000 2.365 140 K HA -0.049 4.271 4.320 -0.001 0.000 0.199 140 K C 1.226 177.937 176.600 0.185 0.000 1.045 140 K CA 0.630 56.933 56.287 0.027 0.000 0.962 140 K CB 0.091 32.585 32.500 -0.010 0.000 0.759 140 K HN 0.329 nan 8.250 nan 0.000 0.469 141 E N -0.106 120.196 120.200 0.170 0.000 2.476 141 E HA 0.009 4.359 4.350 -0.001 0.000 0.196 141 E C 0.823 177.640 176.600 0.362 0.000 1.029 141 E CA 0.267 56.800 56.400 0.223 0.000 0.896 141 E CB 0.897 30.640 29.700 0.073 0.000 1.012 141 E HN 0.185 nan 8.360 nan 0.000 0.475 142 S N -0.692 115.239 115.700 0.385 0.000 2.578 142 S HA 0.049 4.519 4.470 -0.001 0.000 0.231 142 S C 1.263 176.205 174.600 0.571 0.000 0.994 142 S CA 0.058 58.565 58.200 0.512 0.000 0.956 142 S CB 0.086 63.650 63.200 0.606 0.000 0.870 142 S HN 0.051 nan 8.310 nan 0.000 0.494 143 V N -2.518 117.667 119.914 0.452 0.000 3.346 143 V HA 0.747 4.867 4.120 -0.001 0.000 0.309 143 V C 0.769 177.131 176.094 0.447 0.000 1.457 143 V CA 0.132 62.743 62.300 0.517 0.000 1.069 143 V CB -0.424 31.773 31.823 0.623 0.000 0.944 143 V HN 0.913 nan 8.190 nan 0.000 0.449 144 G N 0.968 109.674 108.800 -0.156 0.000 2.525 144 G HA2 -0.109 3.851 3.960 -0.001 0.000 0.685 144 G HA3 -0.109 3.851 3.960 -0.001 0.000 0.685 144 G C -1.002 173.678 174.900 -0.366 0.000 1.290 144 G CA -0.143 44.580 45.100 -0.628 0.000 0.915 144 G HN 0.684 nan 8.290 nan 0.000 0.548 145 N N -0.253 118.290 118.700 -0.263 0.000 2.400 145 N HA 0.455 5.195 4.740 -0.001 0.000 0.288 145 N C 1.179 176.626 175.510 -0.105 0.000 1.024 145 N CA 0.226 53.197 53.050 -0.132 0.000 0.894 145 N CB 1.926 40.392 38.487 -0.036 0.000 1.173 145 N HN 0.480 nan 8.380 nan 0.000 0.487 146 S N 1.846 117.428 115.700 -0.197 0.000 2.387 146 S HA -0.067 4.402 4.470 -0.001 0.000 0.226 146 S C 1.402 175.991 174.600 -0.018 0.000 1.026 146 S CA 1.455 59.612 58.200 -0.072 0.000 0.972 146 S CB 0.059 63.040 63.200 -0.365 0.000 0.814 146 S HN 0.755 nan 8.310 nan 0.000 0.477 147 T N 0.814 115.325 114.554 -0.070 0.000 2.857 147 T HA 0.076 4.425 4.350 -0.001 0.000 0.266 147 T C 1.803 176.477 174.700 -0.043 0.000 1.048 147 T CA 0.690 62.764 62.100 -0.044 0.000 1.139 147 T CB -0.076 68.763 68.868 -0.049 0.000 0.874 147 T HN 0.217 nan 8.240 nan 0.000 0.455 148 R N 0.304 120.766 120.500 -0.063 0.000 2.362 148 R HA 0.322 4.661 4.340 -0.001 0.000 0.227 148 R C 0.047 176.287 176.300 -0.099 0.000 0.905 148 R CA -0.131 55.922 56.100 -0.077 0.000 1.067 148 R CB -0.086 30.174 30.300 -0.066 0.000 1.078 148 R HN 0.354 nan 8.270 nan 0.000 0.516 149 I N 3.165 123.657 120.570 -0.129 0.000 6.313 149 I HA -0.348 3.822 4.170 -0.001 0.000 0.126 149 I C -0.823 175.161 176.117 -0.221 0.000 1.598 149 I CA 0.780 61.921 61.300 -0.265 0.000 2.457 149 I CB -1.533 36.377 38.000 -0.150 0.000 3.027 149 I HN 0.294 nan 8.210 nan 0.000 0.280 150 D N 0.986 121.292 120.400 -0.157 0.000 2.566 150 D HA 0.690 5.329 4.640 -0.001 0.000 0.254 150 D C -0.757 175.609 176.300 0.111 0.000 1.090 150 D CA -0.791 53.219 54.000 0.017 0.000 1.034 150 D CB 1.555 42.384 40.800 0.049 0.000 1.434 150 D HN 0.167 nan 8.370 nan 0.000 0.509 151 Y N -0.999 119.409 120.300 0.179 0.000 2.571 151 Y HA 0.597 5.146 4.550 -0.001 0.000 0.341 151 Y C -0.853 175.342 175.900 0.491 0.000 1.076 151 Y CA -0.357 57.931 58.100 0.315 0.000 1.029 151 Y CB 2.179 40.776 38.460 0.229 0.000 1.308 151 Y HN 0.844 nan 8.280 nan 0.000 0.461 152 G N 0.495 109.390 108.800 0.159 0.000 2.623 152 G HA2 0.321 4.280 3.960 -0.001 0.000 0.290 152 G HA3 0.321 4.280 3.960 -0.001 0.000 0.290 152 G C 0.197 175.101 174.900 0.007 0.000 1.437 152 G CA -0.268 44.949 45.100 0.195 0.000 0.798 152 G HN 0.916 nan 8.290 nan 0.000 0.488 153 T N -2.030 112.665 114.554 0.236 0.000 2.848 153 T HA -0.115 4.235 4.350 -0.001 0.000 0.269 153 T C 2.404 177.205 174.700 0.167 0.000 1.081 153 T CA 2.300 64.583 62.100 0.305 0.000 1.125 153 T CB -0.466 68.636 68.868 0.389 0.000 0.848 153 T HN 1.166 nan 8.240 nan 0.000 0.503 154 G N 0.889 109.665 108.800 -0.039 0.000 2.422 154 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.218 154 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.218 154 G C 1.235 176.029 174.900 -0.176 0.000 1.146 154 G CA 0.912 45.918 45.100 -0.158 0.000 0.769 154 G HN 0.723 nan 8.290 nan 0.000 0.547 155 H N -0.670 118.377 119.070 -0.039 0.000 2.403 155 H HA 0.157 4.712 4.556 -0.001 0.000 0.298 155 H C 2.343 177.805 175.328 0.224 0.000 1.059 155 H CA 0.984 57.030 56.048 -0.004 0.000 1.363 155 H CB 0.166 29.758 29.762 -0.282 0.000 1.410 155 H HN 0.385 nan 8.280 nan 0.000 0.528 156 E N 1.040 121.462 120.200 0.369 0.000 2.058 156 E HA -0.221 4.129 4.350 -0.001 0.000 0.194 156 E C 2.383 179.338 176.600 0.591 0.000 0.997 156 E CA 0.871 57.642 56.400 0.618 0.000 0.801 156 E CB -0.078 30.016 29.700 0.657 0.000 0.746 156 E HN 0.486 nan 8.360 nan 0.000 0.450 157 A N 1.329 124.444 122.820 0.492 0.000 1.892 157 A HA -0.207 4.113 4.320 -0.001 0.000 0.218 157 A C 2.416 180.290 177.584 0.484 0.000 1.188 157 A CA 2.123 54.479 52.037 0.532 0.000 0.631 157 A CB -0.912 18.296 19.000 0.346 0.000 0.822 157 A HN 0.419 nan 8.150 nan 0.000 0.447 158 A N -1.939 121.088 122.820 0.346 0.000 2.024 158 A HA -0.061 4.259 4.320 -0.001 0.000 0.220 158 A C 1.986 179.826 177.584 0.427 0.000 1.164 158 A CA 1.687 53.902 52.037 0.298 0.000 0.643 158 A CB -0.596 18.553 19.000 0.248 0.000 0.806 158 A HN 0.668 nan 8.150 nan 0.000 0.451 159 F N 0.199 120.349 119.950 0.332 0.000 2.219 159 F HA 0.212 4.739 4.527 -0.001 0.000 0.294 159 F C 2.495 178.530 175.800 0.393 0.000 1.086 159 F CA 0.655 58.822 58.000 0.279 0.000 1.330 159 F CB -0.405 38.523 39.000 -0.120 0.000 1.047 159 F HN 0.231 nan 8.300 nan 0.000 0.495 160 A N 0.596 123.749 122.820 0.555 0.000 1.917 160 A HA -0.187 4.133 4.320 -0.001 0.000 0.219 160 A C 2.397 180.262 177.584 0.468 0.000 1.182 160 A CA 2.139 54.506 52.037 0.549 0.000 0.633 160 A CB -1.580 17.797 19.000 0.629 0.000 0.819 160 A HN 0.468 nan 8.150 nan 0.000 0.448 161 A N -1.318 121.777 122.820 0.459 0.000 1.930 161 A HA 0.011 4.330 4.320 -0.001 0.000 0.217 161 A C 1.999 179.443 177.584 -0.233 0.000 1.175 161 A CA 1.568 53.675 52.037 0.116 0.000 0.627 161 A CB -0.721 18.268 19.000 -0.017 0.000 0.815 161 A HN 0.703 nan 8.150 nan 0.000 0.443 162 F N 0.996 120.812 119.950 -0.224 0.000 2.043 162 F HA -0.241 4.285 4.527 -0.001 0.000 0.297 162 F C 1.901 177.516 175.800 -0.309 0.000 1.118 162 F CA 2.141 59.987 58.000 -0.258 0.000 1.202 162 F CB -0.596 38.243 39.000 -0.269 0.000 0.965 162 F HN 0.159 nan 8.300 nan 0.000 0.482 163 L N -0.772 120.175 121.223 -0.460 0.000 2.093 163 L HA -0.232 4.107 4.340 -0.001 0.000 0.208 163 L C 2.891 179.478 176.870 -0.470 0.000 1.085 163 L CA 1.205 55.774 54.840 -0.451 0.000 0.755 163 L CB -1.282 40.716 42.059 -0.101 0.000 0.904 163 L HN 0.465 nan 8.230 nan 0.000 0.435 164 C N 0.256 119.163 119.300 -0.655 0.000 2.376 164 C HA -0.288 4.172 4.460 -0.001 0.000 0.275 164 C C 3.135 177.732 174.990 -0.654 0.000 1.200 164 C CA 1.349 59.654 59.018 -1.189 0.000 1.756 164 C CB -0.935 26.212 27.740 -0.989 0.000 2.050 164 C HN 0.728 nan 8.230 nan 0.000 0.460 165 C N 0.556 119.557 119.300 -0.498 0.000 2.422 165 C HA -0.070 4.390 4.460 -0.001 0.000 0.279 165 C C 2.512 177.318 174.990 -0.306 0.000 1.305 165 C CA 1.146 59.959 59.018 -0.341 0.000 1.757 165 C CB -1.625 25.934 27.740 -0.302 0.000 1.962 165 C HN 0.676 nan 8.230 nan 0.000 0.499 166 L N -0.175 120.806 121.223 -0.404 0.000 2.201 166 L HA -0.129 4.210 4.340 -0.001 0.000 0.212 166 L C 2.508 179.246 176.870 -0.220 0.000 1.105 166 L CA 0.997 55.642 54.840 -0.325 0.000 0.775 166 L CB -0.640 41.175 42.059 -0.407 0.000 0.913 166 L HN 0.462 nan 8.230 nan 0.000 0.440 167 C N -0.716 118.437 119.300 -0.244 0.000 2.500 167 C HA -0.060 4.399 4.460 -0.001 0.000 0.279 167 C C 2.745 177.656 174.990 -0.132 0.000 1.288 167 C CA -0.018 58.903 59.018 -0.161 0.000 1.710 167 C CB -0.519 27.126 27.740 -0.159 0.000 2.052 167 C HN 0.379 nan 8.230 nan 0.000 0.488 168 K N 1.410 121.708 120.400 -0.170 0.000 2.113 168 K HA -0.150 4.170 4.320 -0.001 0.000 0.208 168 K C 1.668 178.252 176.600 -0.027 0.000 1.047 168 K CA 1.685 57.918 56.287 -0.091 0.000 0.928 168 K CB -0.467 31.979 32.500 -0.090 0.000 0.716 168 K HN 0.771 nan 8.250 nan 0.000 0.446 169 I N -3.947 116.602 120.570 -0.035 0.000 3.603 169 I HA 0.230 4.400 4.170 -0.001 0.000 0.297 169 I C 0.781 176.894 176.117 -0.006 0.000 1.269 169 I CA 0.600 61.907 61.300 0.012 0.000 1.361 169 I CB 0.405 38.403 38.000 -0.003 0.000 1.063 169 I HN 0.115 nan 8.210 nan 0.000 0.448 170 G N 1.342 110.121 108.800 -0.034 0.000 2.207 170 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.216 170 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.216 170 G C 0.301 175.188 174.900 -0.023 0.000 1.053 170 G CA 0.108 45.199 45.100 -0.016 0.000 0.764 170 G HN 0.243 nan 8.290 nan 0.000 0.495 171 V N -0.339 119.540 119.914 -0.059 0.000 2.922 171 V HA 0.328 4.448 4.120 -0.001 0.000 0.242 171 V C 1.523 177.585 176.094 -0.054 0.000 1.094 171 V CA 0.886 63.152 62.300 -0.056 0.000 1.106 171 V CB 0.199 31.970 31.823 -0.087 0.000 0.799 171 V HN 0.390 nan 8.190 nan 0.000 0.474 172 L N 2.431 123.609 121.223 -0.075 0.000 2.259 172 L HA 0.420 4.760 4.340 -0.001 0.000 0.288 172 L C 0.205 177.055 176.870 -0.034 0.000 1.051 172 L CA -0.363 54.444 54.840 -0.055 0.000 0.824 172 L CB 0.709 42.725 42.059 -0.072 0.000 1.206 172 L HN 0.197 nan 8.230 nan 0.000 0.429 173 R N 1.447 121.936 120.500 -0.019 0.000 2.577 173 R HA 0.103 4.443 4.340 -0.001 0.000 0.269 173 R C 1.115 177.408 176.300 -0.012 0.000 1.084 173 R CA -0.452 55.641 56.100 -0.011 0.000 1.163 173 R CB 1.025 31.322 30.300 -0.004 0.000 1.100 173 R HN 0.411 nan 8.270 nan 0.000 0.547 174 V N 0.977 120.886 119.914 -0.008 0.000 2.688 174 V HA -0.226 3.894 4.120 -0.001 0.000 0.256 174 V C 0.437 176.514 176.094 -0.029 0.000 1.084 174 V CA 2.193 64.484 62.300 -0.014 0.000 1.103 174 V CB -0.336 31.482 31.823 -0.008 0.000 0.688 174 V HN 0.616 nan 8.190 nan 0.000 0.480 175 D N -0.297 120.091 120.400 -0.021 0.000 2.349 175 D HA -0.013 4.626 4.640 -0.001 0.000 0.224 175 D C 1.332 177.614 176.300 -0.030 0.000 1.029 175 D CA 0.773 54.762 54.000 -0.019 0.000 0.879 175 D CB 0.021 40.821 40.800 -0.001 0.000 0.906 175 D HN 0.520 nan 8.370 nan 0.000 0.528 176 D N 0.141 120.511 120.400 -0.049 0.000 2.379 176 D HA -0.032 4.608 4.640 -0.001 0.000 0.208 176 D C 1.735 177.941 176.300 -0.157 0.000 1.065 176 D CA 0.114 54.069 54.000 -0.074 0.000 0.848 176 D CB 0.212 40.986 40.800 -0.044 0.000 0.949 176 D HN 0.364 nan 8.370 nan 0.000 0.509 177 Q N 0.475 120.174 119.800 -0.169 0.000 2.376 177 Q HA -0.142 4.197 4.340 -0.001 0.000 0.211 177 Q C 1.910 177.661 176.000 -0.416 0.000 0.986 177 Q CA 0.959 56.602 55.803 -0.266 0.000 0.886 177 Q CB -0.248 28.347 28.738 -0.239 0.000 0.927 177 Q HN 0.384 nan 8.270 nan 0.000 0.457 178 I N 0.811 121.129 120.570 -0.420 0.000 2.400 178 I HA -0.055 4.114 4.170 -0.001 0.000 0.248 178 I C 2.452 178.111 176.117 -0.763 0.000 1.109 178 I CA 0.923 61.828 61.300 -0.658 0.000 1.425 178 I CB -0.358 37.323 38.000 -0.532 0.000 1.094 178 I HN 0.088 nan 8.210 nan 0.000 0.425 179 A N 0.939 123.406 122.820 -0.589 0.000 2.014 179 A HA -0.021 4.298 4.320 -0.001 0.000 0.218 179 A C 2.320 179.749 177.584 -0.257 0.000 1.163 179 A CA 1.055 52.768 52.037 -0.539 0.000 0.652 179 A CB -0.797 18.093 19.000 -0.182 0.000 0.808 179 A HN 0.364 nan 8.150 nan 0.000 0.449 180 I N -0.546 119.888 120.570 -0.228 0.000 2.208 180 I HA -0.246 3.924 4.170 -0.001 0.000 0.245 180 I C 2.222 178.270 176.117 -0.115 0.000 1.097 180 I CA 1.364 62.584 61.300 -0.133 0.000 1.363 180 I CB -0.099 37.798 38.000 -0.173 0.000 1.051 180 I HN 0.193 nan 8.210 nan 0.000 0.413 181 V N -0.622 119.112 119.914 -0.299 0.000 2.436 181 V HA -0.110 4.010 4.120 -0.001 0.000 0.240 181 V C 2.028 178.189 176.094 0.111 0.000 1.040 181 V CA 1.189 63.327 62.300 -0.271 0.000 1.052 181 V CB -0.546 30.835 31.823 -0.736 0.000 0.707 181 V HN 0.185 nan 8.190 nan 0.000 0.469 182 F N 0.746 120.537 119.950 -0.266 0.000 2.407 182 F HA 0.062 4.588 4.527 -0.001 0.000 0.299 182 F C 2.185 177.948 175.800 -0.063 0.000 1.097 182 F CA 1.386 59.280 58.000 -0.176 0.000 1.422 182 F CB -0.322 38.492 39.000 -0.310 0.000 1.067 182 F HN 0.171 nan 8.300 nan 0.000 0.539 183 K N -0.997 119.466 120.400 0.106 0.000 2.325 183 K HA 0.122 4.442 4.320 -0.001 0.000 0.203 183 K C 1.771 178.464 176.600 0.156 0.000 1.128 183 K CA 0.535 56.911 56.287 0.149 0.000 0.931 183 K CB 0.129 32.740 32.500 0.184 0.000 1.125 183 K HN -0.071 nan 8.250 nan 0.000 0.487 184 V N 0.740 120.758 119.914 0.173 0.000 2.374 184 V HA -0.045 4.074 4.120 -0.001 0.000 0.241 184 V C 1.838 178.155 176.094 0.372 0.000 1.034 184 V CA 1.289 63.742 62.300 0.255 0.000 1.037 184 V CB -0.355 31.616 31.823 0.247 0.000 0.682 184 V HN 0.286 nan 8.190 nan 0.000 0.463 185 F N 1.311 121.426 119.950 0.275 0.000 2.234 185 F HA -0.111 4.415 4.527 -0.001 0.000 0.299 185 F C 2.225 178.205 175.800 0.300 0.000 1.087 185 F CA 1.846 60.067 58.000 0.369 0.000 1.340 185 F CB -0.272 38.936 39.000 0.347 0.000 1.031 185 F HN 0.145 nan 8.300 nan 0.000 0.500 186 N N 0.053 118.935 118.700 0.304 0.000 2.244 186 N HA -0.220 4.520 4.740 -0.001 0.000 0.183 186 N C 2.065 177.586 175.510 0.017 0.000 1.016 186 N CA 0.681 53.819 53.050 0.148 0.000 0.866 186 N CB -0.060 38.511 38.487 0.139 0.000 0.980 186 N HN 0.208 nan 8.380 nan 0.000 0.430 187 R N 0.126 120.656 120.500 0.050 0.000 2.075 187 R HA -0.121 4.218 4.340 -0.001 0.000 0.226 187 R C 2.182 178.435 176.300 -0.078 0.000 1.114 187 R CA 1.137 57.235 56.100 -0.003 0.000 0.972 187 R CB -1.004 29.328 30.300 0.053 0.000 0.869 187 R HN 0.324 nan 8.270 nan 0.000 0.437 188 Y N 0.529 120.695 120.300 -0.224 0.000 2.151 188 Y HA -0.215 4.335 4.550 -0.001 0.000 0.284 188 Y C 1.519 177.130 175.900 -0.481 0.000 1.166 188 Y CA 1.918 59.758 58.100 -0.434 0.000 1.163 188 Y CB -0.164 37.821 38.460 -0.792 0.000 0.974 188 Y HN 0.076 nan 8.280 nan 0.000 0.511 189 L N 0.000 120.963 121.223 -0.434 0.000 2.141 189 L HA -0.163 4.176 4.340 -0.001 0.000 0.209 189 L C 2.260 178.834 176.870 -0.493 0.000 1.094 189 L CA 1.551 56.088 54.840 -0.506 0.000 0.763 189 L CB -0.504 41.358 42.059 -0.329 0.000 0.908 189 L HN 0.331 nan 8.230 nan 0.000 0.437 190 E N -0.508 119.479 120.200 -0.355 0.000 2.150 190 E HA -0.150 4.199 4.350 -0.001 0.000 0.193 190 E C 2.177 178.562 176.600 -0.359 0.000 0.985 190 E CA 0.908 57.118 56.400 -0.318 0.000 0.814 190 E CB 0.176 29.761 29.700 -0.192 0.000 0.752 190 E HN 0.291 nan 8.360 nan 0.000 0.466 191 V N 0.746 120.427 119.914 -0.389 0.000 2.407 191 V HA -0.209 3.911 4.120 -0.001 0.000 0.245 191 V C 2.201 177.995 176.094 -0.500 0.000 1.041 191 V CA 1.043 63.118 62.300 -0.376 0.000 1.040 191 V CB -0.299 31.346 31.823 -0.297 0.000 0.671 191 V HN 0.300 nan 8.190 nan 0.000 0.455 192 M N 0.054 119.241 119.600 -0.688 0.000 2.065 192 M HA -0.150 4.329 4.480 -0.001 0.000 0.259 192 M C 2.355 178.216 176.300 -0.731 0.000 1.069 192 M CA 1.757 56.584 55.300 -0.788 0.000 1.110 192 M CB -1.283 30.695 32.600 -1.035 0.000 1.328 192 M HN 0.269 nan 8.290 nan 0.000 0.405 193 R N 0.090 120.140 120.500 -0.750 0.000 2.113 193 R HA -0.214 4.126 4.340 -0.001 0.000 0.244 193 R C 2.327 178.371 176.300 -0.426 0.000 1.142 193 R CA 1.897 57.544 56.100 -0.756 0.000 0.953 193 R CB -0.500 29.228 30.300 -0.954 0.000 0.860 193 R HN 0.388 nan 8.270 nan 0.000 0.438 194 K N 0.973 121.138 120.400 -0.391 0.000 2.063 194 K HA -0.149 4.170 4.320 -0.001 0.000 0.208 194 K C 2.046 178.425 176.600 -0.368 0.000 1.048 194 K CA 1.265 57.363 56.287 -0.314 0.000 0.928 194 K CB -0.067 32.262 32.500 -0.285 0.000 0.713 194 K HN 0.106 nan 8.250 nan 0.000 0.442 195 L N 0.723 121.693 121.223 -0.421 0.000 2.141 195 L HA -0.187 4.153 4.340 -0.001 0.000 0.209 195 L C 2.412 179.114 176.870 -0.281 0.000 1.094 195 L CA 1.279 55.895 54.840 -0.374 0.000 0.763 195 L CB -0.223 41.619 42.059 -0.360 0.000 0.908 195 L HN 0.240 nan 8.230 nan 0.000 0.437 196 Q N -0.470 119.119 119.800 -0.352 0.000 2.187 196 Q HA -0.125 4.215 4.340 -0.001 0.000 0.199 196 Q C 2.085 178.002 176.000 -0.139 0.000 0.957 196 Q CA 0.939 56.561 55.803 -0.303 0.000 0.857 196 Q CB 0.056 28.432 28.738 -0.603 0.000 0.929 196 Q HN 0.423 nan 8.270 nan 0.000 0.453 197 K N 0.088 120.406 120.400 -0.137 0.000 1.980 197 K HA -0.052 4.267 4.320 -0.001 0.000 0.208 197 K C 2.255 178.752 176.600 -0.171 0.000 1.043 197 K CA 1.705 57.927 56.287 -0.108 0.000 0.938 197 K CB -0.179 32.266 32.500 -0.091 0.000 0.724 197 K HN 0.100 nan 8.250 nan 0.000 0.438 198 T N 0.489 114.856 114.554 -0.312 0.000 2.708 198 T HA -0.147 4.202 4.350 -0.001 0.000 0.266 198 T C 1.262 175.698 174.700 -0.440 0.000 1.037 198 T CA 1.461 63.273 62.100 -0.481 0.000 1.146 198 T CB -0.267 68.103 68.868 -0.830 0.000 0.865 198 T HN 0.182 nan 8.240 nan 0.000 0.435 199 Y N 0.355 120.624 120.300 -0.052 0.000 2.524 199 Y HA 0.501 5.051 4.550 -0.001 0.000 0.266 199 Y C 0.812 176.710 175.900 -0.003 0.000 1.180 199 Y CA -1.122 56.977 58.100 -0.000 0.000 1.244 199 Y CB -0.256 38.243 38.460 0.065 0.000 1.125 199 Y HN -0.048 nan 8.280 nan 0.000 0.524 200 R N -0.317 120.220 120.500 0.062 0.000 3.502 200 R HA -0.219 4.121 4.340 -0.001 0.000 0.266 200 R C -0.351 176.006 176.300 0.096 0.000 1.077 200 R CA 0.394 56.532 56.100 0.064 0.000 0.718 200 R CB -2.133 28.209 30.300 0.070 0.000 1.120 200 R HN 0.381 nan 8.270 nan 0.000 0.457 201 M N 0.589 120.227 119.600 0.064 0.000 2.235 201 M HA -0.060 4.420 4.480 -0.001 0.000 0.336 201 M C 0.957 177.375 176.300 0.196 0.000 1.146 201 M CA 1.171 56.505 55.300 0.057 0.000 1.018 201 M CB 0.258 32.833 32.600 -0.042 0.000 1.694 201 M HN 0.033 nan 8.290 nan 0.000 0.451 202 E N 2.936 123.227 120.200 0.152 0.000 2.318 202 E HA 0.389 4.738 4.350 -0.001 0.000 0.265 202 E C -2.310 174.416 176.600 0.211 0.000 1.069 202 E CA -1.637 54.849 56.400 0.142 0.000 0.893 202 E CB 0.479 30.191 29.700 0.021 0.000 1.076 202 E HN 0.300 nan 8.360 nan 0.000 0.414 203 P HA 0.143 nan 4.420 nan 0.000 0.284 203 P C -1.081 176.225 177.300 0.011 0.000 1.253 203 P CA -0.376 62.676 63.100 -0.079 0.000 0.800 203 P CB 0.689 32.172 31.700 -0.362 0.000 0.961 204 A N 3.484 126.367 122.820 0.104 0.000 2.484 204 A HA 0.488 4.807 4.320 -0.001 0.000 0.268 204 A C 1.332 178.934 177.584 0.029 0.000 1.114 204 A CA 0.734 52.827 52.037 0.093 0.000 0.780 204 A CB -1.514 17.584 19.000 0.164 0.000 1.061 204 A HN 0.811 nan 8.150 nan 0.000 0.505 205 G N 2.777 111.575 108.800 -0.004 0.000 2.602 205 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.317 205 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.317 205 G C 0.953 175.779 174.900 -0.125 0.000 1.327 205 G CA 0.576 45.655 45.100 -0.036 0.000 0.971 205 G HN 1.602 nan 8.290 nan 0.000 0.540 206 S N 0.268 115.852 115.700 -0.194 0.000 2.851 206 S HA 0.142 4.611 4.470 -0.001 0.000 0.227 206 S C 1.637 175.827 174.600 -0.683 0.000 0.958 206 S CA 1.182 59.046 58.200 -0.559 0.000 0.990 206 S CB 0.634 63.344 63.200 -0.817 0.000 0.790 206 S HN 0.634 nan 8.310 nan 0.000 0.509 207 Q N 1.813 121.478 119.800 -0.225 0.000 2.291 207 Q HA -0.026 4.314 4.340 -0.001 0.000 0.206 207 Q C 1.965 177.872 176.000 -0.155 0.000 0.976 207 Q CA 1.429 57.198 55.803 -0.057 0.000 0.875 207 Q CB -0.513 28.247 28.738 0.037 0.000 0.927 207 Q HN 0.632 nan 8.270 nan 0.000 0.450 208 G N -1.490 107.157 108.800 -0.254 0.000 2.603 208 G HA2 -0.017 3.942 3.960 -0.001 0.000 0.214 208 G HA3 -0.017 3.942 3.960 -0.001 0.000 0.214 208 G C 1.117 175.856 174.900 -0.269 0.000 1.140 208 G CA 0.524 45.480 45.100 -0.239 0.000 0.800 208 G HN 0.223 nan 8.290 nan 0.000 0.533 209 V N 0.790 120.424 119.914 -0.466 0.000 2.267 209 V HA -0.048 4.072 4.120 -0.001 0.000 0.228 209 V C 2.205 178.110 176.094 -0.314 0.000 1.040 209 V CA 1.567 63.556 62.300 -0.519 0.000 1.010 209 V CB -0.779 30.528 31.823 -0.861 0.000 0.649 209 V HN 0.706 nan 8.190 nan 0.000 0.464 210 W N 1.232 122.541 121.300 0.015 0.000 3.353 210 W HA 0.483 5.143 4.660 -0.000 0.000 0.304 210 W C 0.782 177.325 176.519 0.039 0.000 1.273 210 W CA -0.125 57.236 57.345 0.027 0.000 1.773 210 W CB -0.905 28.576 29.460 0.035 0.000 1.095 210 W HN 0.338 nan 8.180 nan 0.000 0.676 211 G N 2.146 111.160 108.800 0.356 0.000 2.380 211 G HA2 0.108 4.067 3.960 -0.001 0.000 0.242 211 G HA3 0.108 4.067 3.960 -0.001 0.000 0.242 211 G C 0.548 175.539 174.900 0.151 0.000 1.298 211 G CA -0.472 44.809 45.100 0.302 0.000 0.878 211 G HN 0.150 nan 8.290 nan 0.000 0.542 212 L N 1.239 122.536 121.223 0.124 0.000 2.043 212 L HA 0.002 4.342 4.340 -0.001 0.000 0.212 212 L C 0.912 177.688 176.870 -0.157 0.000 1.075 212 L CA 2.196 56.984 54.840 -0.086 0.000 0.752 212 L CB -0.175 41.695 42.059 -0.315 0.000 0.891 212 L HN 0.654 nan 8.230 nan 0.000 0.432 213 D N -3.558 116.803 120.400 -0.065 0.000 2.547 213 D HA 0.178 4.817 4.640 -0.001 0.000 0.231 213 D C 0.358 176.660 176.300 0.003 0.000 1.099 213 D CA -0.469 53.530 54.000 -0.001 0.000 0.901 213 D CB 1.458 42.330 40.800 0.120 0.000 1.478 213 D HN -0.112 nan 8.370 nan 0.000 0.471 214 D N 0.498 120.846 120.400 -0.087 0.000 2.144 214 D HA -0.043 4.597 4.640 -0.001 0.000 0.199 214 D C 0.785 176.763 176.300 -0.536 0.000 0.984 214 D CA 1.440 55.171 54.000 -0.447 0.000 0.834 214 D CB 0.137 40.482 40.800 -0.758 0.000 0.955 214 D HN 0.367 nan 8.370 nan 0.000 0.465 215 F N -0.915 119.206 119.950 0.285 0.000 2.421 215 F HA 0.235 4.761 4.527 -0.001 0.000 0.270 215 F C 0.973 177.083 175.800 0.517 0.000 0.894 215 F CA -0.362 57.886 58.000 0.414 0.000 1.128 215 F CB 0.035 39.200 39.000 0.274 0.000 1.011 215 F HN -0.322 nan 8.300 nan 0.000 0.788 216 Q N -0.334 119.852 119.800 0.644 0.000 2.195 216 Q HA 0.371 4.710 4.340 -0.001 0.000 0.250 216 Q C -0.230 176.124 176.000 0.590 0.000 0.988 216 Q CA -0.287 55.883 55.803 0.611 0.000 0.911 216 Q CB 2.022 31.047 28.738 0.479 0.000 1.258 216 Q HN 0.307 nan 8.270 nan 0.000 0.475 217 F N -1.018 119.165 119.950 0.388 0.000 2.157 217 F HA 0.154 4.681 4.527 -0.001 0.000 0.277 217 F C 1.566 177.385 175.800 0.031 0.000 0.904 217 F CA 0.066 58.217 58.000 0.253 0.000 1.121 217 F CB 0.303 39.392 39.000 0.148 0.000 1.195 217 F HN 0.347 nan 8.300 nan 0.000 0.726 218 L N 2.202 123.452 121.223 0.045 0.000 2.081 218 L HA -0.163 4.176 4.340 -0.001 0.000 0.212 218 L C -0.925 175.621 176.870 -0.541 0.000 1.080 218 L CA 1.367 55.844 54.840 -0.604 0.000 0.754 218 L CB -1.852 39.596 42.059 -1.018 0.000 0.893 218 L HN 0.140 nan 8.230 nan 0.000 0.433 219 P HA -0.189 nan 4.420 nan 0.000 0.220 219 P C 1.465 178.659 177.300 -0.178 0.000 1.148 219 P CA 1.564 64.688 63.100 0.041 0.000 0.803 219 P CB -0.060 31.651 31.700 0.018 0.000 0.782 220 F N -0.425 119.430 119.950 -0.159 0.000 2.259 220 F HA -0.018 4.509 4.527 -0.001 0.000 0.298 220 F C 2.560 178.398 175.800 0.063 0.000 1.088 220 F CA 0.815 58.705 58.000 -0.184 0.000 1.358 220 F CB -0.982 37.759 39.000 -0.431 0.000 1.040 220 F HN -0.224 nan 8.300 nan 0.000 0.505 221 I N -1.168 119.433 120.570 0.052 0.000 2.163 221 I HA -0.277 3.892 4.170 -0.001 0.000 0.240 221 I C 2.083 178.242 176.117 0.070 0.000 1.081 221 I CA 1.091 62.378 61.300 -0.023 0.000 1.353 221 I CB -0.509 37.291 38.000 -0.333 0.000 1.054 221 I HN 0.193 nan 8.210 nan 0.000 0.407 222 W N 1.273 122.618 121.300 0.075 0.000 2.467 222 W HA 0.039 4.698 4.660 -0.001 0.000 0.275 222 W C 2.517 179.112 176.519 0.127 0.000 1.239 222 W CA 1.022 58.404 57.345 0.060 0.000 1.266 222 W CB -1.637 27.828 29.460 0.008 0.000 1.112 222 W HN 0.165 nan 8.180 nan 0.000 0.576 223 G N 0.851 109.868 108.800 0.362 0.000 2.433 223 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.216 223 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.216 223 G C 1.631 176.646 174.900 0.191 0.000 1.186 223 G CA 1.848 47.157 45.100 0.349 0.000 0.779 223 G HN 0.272 nan 8.290 nan 0.000 0.543 224 S N 0.512 116.373 115.700 0.268 0.000 2.423 224 S HA -0.078 4.391 4.470 -0.001 0.000 0.231 224 S C 2.341 177.000 174.600 0.098 0.000 1.014 224 S CA 1.363 59.621 58.200 0.096 0.000 0.965 224 S CB -0.297 63.104 63.200 0.335 0.000 0.785 224 S HN 0.315 nan 8.310 nan 0.000 0.495 225 S N 1.905 117.706 115.700 0.169 0.000 2.370 225 S HA -0.216 4.253 4.470 -0.001 0.000 0.226 225 S C 2.107 176.766 174.600 0.099 0.000 1.033 225 S CA 1.483 59.774 58.200 0.151 0.000 1.011 225 S CB -0.475 62.854 63.200 0.214 0.000 0.852 225 S HN 0.658 nan 8.310 nan 0.000 0.457 226 Q N -0.013 119.862 119.800 0.125 0.000 2.096 226 Q HA -0.014 4.326 4.340 -0.001 0.000 0.204 226 Q C 1.816 177.837 176.000 0.035 0.000 0.982 226 Q CA 1.409 57.305 55.803 0.156 0.000 0.850 226 Q CB -0.229 28.692 28.738 0.305 0.000 0.901 226 Q HN 0.500 nan 8.270 nan 0.000 0.422 227 L N 0.637 121.687 121.223 -0.289 0.000 2.612 227 L HA 0.139 4.478 4.340 -0.001 0.000 0.230 227 L C 0.306 176.981 176.870 -0.324 0.000 1.140 227 L CA -0.392 54.018 54.840 -0.717 0.000 0.896 227 L CB 0.087 40.916 42.059 -2.051 0.000 1.065 227 L HN 0.162 nan 8.230 nan 0.000 0.447 228 I N 1.152 121.703 120.570 -0.032 0.000 2.741 228 I HA -0.142 4.027 4.170 -0.001 0.000 0.288 228 I C 0.441 176.611 176.117 0.089 0.000 1.192 228 I CA 0.516 61.874 61.300 0.096 0.000 1.426 228 I CB 0.181 38.233 38.000 0.085 0.000 1.367 228 I HN 0.287 nan 8.210 nan 0.000 0.563 229 D N 2.279 122.757 120.400 0.131 0.000 3.041 229 D HA -0.261 4.378 4.640 -0.001 0.000 0.220 229 D C 0.171 176.535 176.300 0.107 0.000 1.157 229 D CA 0.886 54.950 54.000 0.107 0.000 0.876 229 D CB -1.735 39.105 40.800 0.067 0.000 1.107 229 D HN 0.671 nan 8.370 nan 0.000 0.422 230 H N 0.130 119.223 119.070 0.039 0.000 2.848 230 H HA 0.192 4.747 4.556 -0.001 0.000 0.341 230 H C -0.831 174.543 175.328 0.076 0.000 1.060 230 H CA -0.603 55.459 56.048 0.024 0.000 1.444 230 H CB 1.054 30.752 29.762 -0.107 0.000 1.446 230 H HN -0.098 nan 8.280 nan 0.000 0.583 231 P HA -0.187 nan 4.420 nan 0.000 0.215 231 P C 0.899 178.310 177.300 0.186 0.000 1.157 231 P CA 1.341 64.450 63.100 0.015 0.000 0.859 231 P CB 0.129 31.793 31.700 -0.060 0.000 0.786 232 Y N 0.036 120.467 120.300 0.218 0.000 2.353 232 Y HA 0.274 4.823 4.550 -0.001 0.000 0.294 232 Y C 1.093 177.096 175.900 0.172 0.000 1.135 232 Y CA 0.111 58.321 58.100 0.183 0.000 1.176 232 Y CB -0.237 38.285 38.460 0.103 0.000 1.124 232 Y HN -0.297 nan 8.280 nan 0.000 0.537 233 L N 2.908 124.315 121.223 0.307 0.000 2.313 233 L HA 0.227 4.566 4.340 -0.001 0.000 0.282 233 L C -0.318 176.794 176.870 0.403 0.000 1.092 233 L CA 0.072 54.940 54.840 0.046 0.000 0.831 233 L CB 0.767 42.651 42.059 -0.293 0.000 1.159 233 L HN 0.179 nan 8.230 nan 0.000 0.442 234 E N 4.240 124.701 120.200 0.434 0.000 2.235 234 E HA 0.272 4.622 4.350 -0.001 0.000 0.265 234 E C -1.809 174.661 176.600 -0.216 0.000 0.940 234 E CA -1.887 54.593 56.400 0.132 0.000 0.819 234 E CB 1.676 31.340 29.700 -0.059 0.000 1.206 234 E HN 0.258 nan 8.360 nan 0.000 0.409 235 P HA -0.265 nan 4.420 nan 0.000 0.218 235 P C 1.138 178.206 177.300 -0.387 0.000 1.152 235 P CA 1.714 64.011 63.100 -1.338 0.000 0.857 235 P CB -0.039 31.012 31.700 -1.082 0.000 0.787 236 R N -1.363 118.874 120.500 -0.438 0.000 2.249 236 R HA -0.162 4.178 4.340 -0.001 0.000 0.230 236 R C 1.674 177.660 176.300 -0.523 0.000 1.121 236 R CA 1.312 57.099 56.100 -0.523 0.000 0.997 236 R CB -1.423 28.553 30.300 -0.539 0.000 0.867 236 R HN 0.375 nan 8.270 nan 0.000 0.465 237 H N 0.789 119.762 119.070 -0.162 0.000 2.548 237 H HA -0.029 4.527 4.556 -0.001 0.000 0.268 237 H C 1.368 176.683 175.328 -0.022 0.000 0.975 237 H CA 0.963 56.968 56.048 -0.072 0.000 1.195 237 H CB -0.005 29.784 29.762 0.045 0.000 1.397 237 H HN 0.454 nan 8.280 nan 0.000 0.572 238 F N 0.719 120.708 119.950 0.066 0.000 2.802 238 F HA 0.052 4.579 4.527 -0.001 0.000 0.300 238 F C 1.552 177.282 175.800 -0.116 0.000 1.168 238 F CA 0.027 58.081 58.000 0.090 0.000 1.433 238 F CB -0.564 38.608 39.000 0.288 0.000 1.115 238 F HN -0.094 nan 8.300 nan 0.000 0.582 239 V N -3.293 116.253 119.914 -0.614 0.000 3.621 239 V HA 0.163 4.282 4.120 -0.001 0.000 0.285 239 V C 0.315 176.228 176.094 -0.301 0.000 1.346 239 V CA -0.144 61.746 62.300 -0.682 0.000 1.104 239 V CB -0.554 30.704 31.823 -0.942 0.000 0.913 239 V HN 0.249 nan 8.190 nan 0.000 0.432 240 D N 1.173 121.485 120.400 -0.146 0.000 2.264 240 D HA 0.161 4.801 4.640 -0.001 0.000 0.250 240 D C 0.693 177.013 176.300 0.034 0.000 1.113 240 D CA 0.012 53.999 54.000 -0.022 0.000 0.871 240 D CB 1.878 42.704 40.800 0.043 0.000 1.167 240 D HN 0.348 nan 8.370 nan 0.000 0.447 241 E N 2.630 122.859 120.200 0.049 0.000 2.046 241 E HA -0.124 4.226 4.350 -0.001 0.000 0.190 241 E C 1.581 178.231 176.600 0.082 0.000 0.982 241 E CA 0.723 57.169 56.400 0.077 0.000 0.800 241 E CB 0.352 30.099 29.700 0.079 0.000 0.756 241 E HN 0.451 nan 8.360 nan 0.000 0.449 242 K N 0.598 121.041 120.400 0.072 0.000 2.044 242 K HA -0.183 4.137 4.320 -0.001 0.000 0.210 242 K C 2.164 178.815 176.600 0.086 0.000 1.049 242 K CA 1.287 57.616 56.287 0.070 0.000 0.927 242 K CB -0.178 32.358 32.500 0.059 0.000 0.713 242 K HN 0.035 nan 8.250 nan 0.000 0.443 243 A N 0.964 123.845 122.820 0.102 0.000 1.877 243 A HA -0.140 4.180 4.320 -0.001 0.000 0.216 243 A C 2.388 180.058 177.584 0.143 0.000 1.186 243 A CA 1.566 53.676 52.037 0.122 0.000 0.620 243 A CB -0.734 18.365 19.000 0.165 0.000 0.822 243 A HN 0.078 nan 8.150 nan 0.000 0.443 244 V N 1.198 121.207 119.914 0.159 0.000 2.233 244 V HA -0.319 3.801 4.120 -0.001 0.000 0.247 244 V C 2.290 178.500 176.094 0.193 0.000 1.050 244 V CA 2.205 64.619 62.300 0.191 0.000 1.010 244 V CB -1.030 30.910 31.823 0.196 0.000 0.637 244 V HN 0.586 nan 8.190 nan 0.000 0.444 245 N N -0.112 118.671 118.700 0.138 0.000 2.247 245 N HA -0.202 4.538 4.740 -0.001 0.000 0.189 245 N C 1.768 177.426 175.510 0.246 0.000 1.009 245 N CA 1.342 54.476 53.050 0.140 0.000 0.872 245 N CB -0.191 38.342 38.487 0.076 0.000 0.980 245 N HN 0.548 nan 8.380 nan 0.000 0.436 246 E N 0.422 120.727 120.200 0.175 0.000 2.158 246 E HA 0.028 4.377 4.350 -0.001 0.000 0.191 246 E C 0.950 177.634 176.600 0.140 0.000 0.982 246 E CA 0.577 57.056 56.400 0.133 0.000 0.823 246 E CB -0.020 29.725 29.700 0.075 0.000 0.766 246 E HN 0.404 nan 8.360 nan 0.000 0.468 247 N N -0.037 118.776 118.700 0.189 0.000 2.181 247 N HA -0.024 4.716 4.740 -0.001 0.000 0.207 247 N C 1.428 177.049 175.510 0.185 0.000 1.182 247 N CA 0.145 53.299 53.050 0.175 0.000 0.893 247 N CB 0.363 38.953 38.487 0.171 0.000 1.032 247 N HN 0.390 nan 8.380 nan 0.000 0.513 248 H N 0.675 119.815 119.070 0.117 0.000 2.457 248 H HA 0.088 4.644 4.556 -0.001 0.000 0.297 248 H C 1.644 176.998 175.328 0.042 0.000 1.092 248 H CA 1.124 57.232 56.048 0.100 0.000 1.309 248 H CB 0.192 30.006 29.762 0.087 0.000 1.382 248 H HN -0.118 nan 8.280 nan 0.000 0.535 249 K N 0.482 120.564 120.400 -0.531 0.000 2.097 249 K HA -0.121 4.199 4.320 -0.001 0.000 0.206 249 K C 0.861 177.298 176.600 -0.273 0.000 1.049 249 K CA 1.672 57.712 56.287 -0.411 0.000 0.933 249 K CB -0.100 32.174 32.500 -0.377 0.000 0.717 249 K HN 0.539 nan 8.250 nan 0.000 0.442 250 D N -1.661 118.566 120.400 -0.287 0.000 2.360 250 D HA 0.029 4.669 4.640 -0.001 0.000 0.210 250 D C -0.567 175.221 176.300 -0.854 0.000 1.047 250 D CA 0.382 54.054 54.000 -0.546 0.000 0.854 250 D CB 0.278 40.702 40.800 -0.627 0.000 0.936 250 D HN 0.077 nan 8.370 nan 0.000 0.514 251 Y N 0.106 120.326 120.300 -0.132 0.000 2.346 251 Y HA 0.280 4.830 4.550 -0.001 0.000 0.332 251 Y C 0.733 176.594 175.900 -0.065 0.000 0.985 251 Y CA -0.719 57.310 58.100 -0.118 0.000 1.112 251 Y CB 1.529 39.917 38.460 -0.119 0.000 1.170 251 Y HN -0.255 nan 8.280 nan 0.000 0.447 252 M N 1.952 121.594 119.600 0.070 0.000 2.229 252 M HA -0.137 4.342 4.480 -0.001 0.000 0.264 252 M C 1.442 177.750 176.300 0.012 0.000 1.063 252 M CA 1.762 57.091 55.300 0.048 0.000 1.114 252 M CB -0.012 32.655 32.600 0.112 0.000 1.387 252 M HN 0.865 nan 8.290 nan 0.000 0.420 253 F N 0.858 120.761 119.950 -0.078 0.000 2.051 253 F HA -0.276 4.251 4.527 -0.001 0.000 0.296 253 F C 1.868 177.596 175.800 -0.120 0.000 1.122 253 F CA 1.808 59.698 58.000 -0.183 0.000 1.201 253 F CB -0.247 38.657 39.000 -0.159 0.000 0.978 253 F HN 0.012 nan 8.300 nan 0.000 0.472 254 L N -0.060 121.336 121.223 0.289 0.000 2.012 254 L HA -0.251 4.089 4.340 -0.001 0.000 0.210 254 L C 2.380 179.364 176.870 0.190 0.000 1.073 254 L CA 1.916 56.921 54.840 0.274 0.000 0.748 254 L CB -0.955 41.270 42.059 0.276 0.000 0.891 254 L HN 0.200 nan 8.230 nan 0.000 0.431 255 E N -0.157 120.128 120.200 0.143 0.000 2.171 255 E HA -0.225 4.124 4.350 -0.001 0.000 0.197 255 E C 2.213 178.854 176.600 0.070 0.000 0.997 255 E CA 1.635 58.105 56.400 0.117 0.000 0.810 255 E CB -0.196 29.544 29.700 0.067 0.000 0.738 255 E HN 0.478 nan 8.360 nan 0.000 0.467 256 C N -0.020 119.253 119.300 -0.045 0.000 2.453 256 C HA -0.058 4.402 4.460 -0.001 0.000 0.277 256 C C 2.407 177.507 174.990 0.184 0.000 1.262 256 C CA 0.231 59.219 59.018 -0.049 0.000 1.718 256 C CB -0.829 26.571 27.740 -0.567 0.000 2.031 256 C HN 0.454 nan 8.230 nan 0.000 0.480 257 I N 0.840 121.531 120.570 0.202 0.000 2.208 257 I HA -0.149 4.020 4.170 -0.001 0.000 0.245 257 I C 2.422 178.740 176.117 0.335 0.000 1.097 257 I CA 1.446 62.979 61.300 0.387 0.000 1.363 257 I CB -1.533 36.762 38.000 0.492 0.000 1.051 257 I HN 0.273 nan 8.210 nan 0.000 0.413 258 L N 0.609 121.979 121.223 0.244 0.000 2.017 258 L HA -0.230 4.110 4.340 -0.001 0.000 0.208 258 L C 2.461 179.435 176.870 0.174 0.000 1.073 258 L CA 1.707 56.647 54.840 0.166 0.000 0.745 258 L CB -1.101 40.991 42.059 0.055 0.000 0.894 258 L HN 0.151 nan 8.230 nan 0.000 0.432 259 F N 0.124 120.102 119.950 0.046 0.000 2.120 259 F HA -0.257 4.269 4.527 -0.000 0.000 0.300 259 F C 2.223 178.054 175.800 0.051 0.000 1.095 259 F CA 1.938 59.952 58.000 0.023 0.000 1.249 259 F CB -0.408 38.594 39.000 0.002 0.000 0.995 259 F HN 0.117 nan 8.300 nan 0.000 0.480 260 I N -0.052 120.536 120.570 0.030 0.000 2.226 260 I HA -0.301 3.868 4.170 -0.001 0.000 0.245 260 I C 2.365 178.410 176.117 -0.121 0.000 1.100 260 I CA 1.835 63.084 61.300 -0.085 0.000 1.374 260 I CB -0.849 37.224 38.000 0.121 0.000 1.057 260 I HN 0.297 nan 8.210 nan 0.000 0.413 261 T N -2.776 111.816 114.554 0.064 0.000 3.085 261 T HA -0.025 4.324 4.350 -0.001 0.000 0.263 261 T C 1.549 176.247 174.700 -0.003 0.000 1.127 261 T CA 0.625 62.786 62.100 0.102 0.000 1.103 261 T CB -0.152 68.864 68.868 0.247 0.000 0.921 261 T HN 0.373 nan 8.240 nan 0.000 0.510 262 E N 0.107 120.262 120.200 -0.075 0.000 2.170 262 E HA 0.061 4.411 4.350 -0.001 0.000 0.191 262 E C 1.773 178.263 176.600 -0.183 0.000 0.981 262 E CA 0.655 56.991 56.400 -0.107 0.000 0.830 262 E CB 0.022 29.667 29.700 -0.091 0.000 0.775 262 E HN 0.389 nan 8.360 nan 0.000 0.470 263 M N 0.341 119.756 119.600 -0.308 0.000 2.486 263 M HA 0.104 4.583 4.480 -0.001 0.000 0.264 263 M C 0.706 176.858 176.300 -0.248 0.000 1.125 263 M CA 0.866 55.974 55.300 -0.320 0.000 1.144 263 M CB 0.013 32.322 32.600 -0.485 0.000 1.353 263 M HN -0.165 nan 8.290 nan 0.000 0.466 264 K N 0.007 120.229 120.400 -0.296 0.000 2.280 264 K HA 0.486 4.805 4.320 -0.001 0.000 0.234 264 K C -0.373 176.104 176.600 -0.205 0.000 1.028 264 K CA -0.424 55.655 56.287 -0.346 0.000 0.882 264 K CB 1.425 33.485 32.500 -0.733 0.000 1.194 264 K HN -0.048 nan 8.250 nan 0.000 0.458 265 T N -0.008 114.471 114.554 -0.124 0.000 2.895 265 T HA 0.552 4.902 4.350 -0.001 0.000 0.283 265 T C 0.238 175.008 174.700 0.118 0.000 1.014 265 T CA -0.268 61.830 62.100 -0.003 0.000 1.037 265 T CB 1.479 70.336 68.868 -0.019 0.000 1.006 265 T HN 0.880 nan 8.240 nan 0.000 0.468 266 G N 3.123 111.977 108.800 0.090 0.000 2.697 266 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.240 266 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.240 266 G C -2.598 172.374 174.900 0.119 0.000 1.346 266 G CA -0.959 44.189 45.100 0.080 0.000 0.887 266 G HN 0.773 nan 8.290 nan 0.000 0.569 267 P HA 0.210 nan 4.420 nan 0.000 0.266 267 P C 0.807 177.962 177.300 -0.240 0.000 1.195 267 P CA -0.055 63.025 63.100 -0.033 0.000 0.768 267 P CB 0.419 32.066 31.700 -0.089 0.000 0.838 268 F N 3.507 123.257 119.950 -0.332 0.000 2.027 268 F HA -0.319 4.207 4.527 -0.001 0.000 0.297 268 F C 2.482 177.911 175.800 -0.618 0.000 1.129 268 F CA 2.726 60.388 58.000 -0.564 0.000 1.195 268 F CB -0.988 38.041 39.000 0.049 0.000 0.960 268 F HN 0.442 nan 8.300 nan 0.000 0.485 269 A N -0.198 122.414 122.820 -0.346 0.000 1.909 269 A HA -0.398 3.922 4.320 -0.001 0.000 0.221 269 A C 2.236 179.489 177.584 -0.551 0.000 1.223 269 A CA 2.408 53.928 52.037 -0.861 0.000 0.658 269 A CB -1.423 16.529 19.000 -1.747 0.000 0.831 269 A HN 0.660 nan 8.150 nan 0.000 0.462 270 E N -0.902 119.020 120.200 -0.463 0.000 2.085 270 E HA -0.289 4.061 4.350 -0.001 0.000 0.194 270 E C 1.780 178.258 176.600 -0.203 0.000 0.994 270 E CA 1.795 58.024 56.400 -0.285 0.000 0.801 270 E CB -0.162 29.418 29.700 -0.199 0.000 0.743 270 E HN 1.000 nan 8.360 nan 0.000 0.453 271 H N -2.210 116.738 119.070 -0.204 0.000 2.639 271 H HA 0.325 4.880 4.556 -0.001 0.000 0.267 271 H C 0.313 175.493 175.328 -0.246 0.000 0.958 271 H CA 0.357 56.282 56.048 -0.204 0.000 1.221 271 H CB 0.352 30.003 29.762 -0.185 0.000 1.446 271 H HN -0.132 nan 8.280 nan 0.000 0.512 272 S N 0.742 116.310 115.700 -0.220 0.000 2.327 272 S HA 0.115 4.584 4.470 -0.001 0.000 0.203 272 S C 0.621 175.201 174.600 -0.034 0.000 1.326 272 S CA -0.516 57.586 58.200 -0.164 0.000 1.248 272 S CB 0.194 63.158 63.200 -0.393 0.000 1.199 272 S HN 0.401 nan 8.310 nan 0.000 0.422 273 N N 2.784 121.480 118.700 -0.007 0.000 2.027 273 N HA -0.257 4.482 4.740 -0.001 0.000 0.200 273 N C 1.680 177.314 175.510 0.206 0.000 1.042 273 N CA 2.091 55.194 53.050 0.088 0.000 0.871 273 N CB -0.162 38.345 38.487 0.032 0.000 1.063 273 N HN 0.403 nan 8.380 nan 0.000 0.438 274 Q N -0.546 119.341 119.800 0.146 0.000 2.173 274 Q HA -0.099 4.241 4.340 -0.001 0.000 0.208 274 Q C 2.057 178.179 176.000 0.203 0.000 0.989 274 Q CA 1.560 57.453 55.803 0.150 0.000 0.872 274 Q CB -0.171 28.626 28.738 0.098 0.000 0.909 274 Q HN 0.485 nan 8.270 nan 0.000 0.420 275 L N -1.545 119.846 121.223 0.280 0.000 2.202 275 L HA -0.050 4.290 4.340 -0.001 0.000 0.205 275 L C 2.092 179.342 176.870 0.632 0.000 1.083 275 L CA 0.293 55.421 54.840 0.481 0.000 0.790 275 L CB -0.534 41.871 42.059 0.577 0.000 0.942 275 L HN 0.482 nan 8.230 nan 0.000 0.452 276 W N 2.307 123.865 121.300 0.429 0.000 2.317 276 W HA -0.278 4.382 4.660 -0.001 0.000 0.318 276 W C 1.807 178.392 176.519 0.110 0.000 1.227 276 W CA 2.366 59.878 57.345 0.279 0.000 1.269 276 W CB -0.480 29.126 29.460 0.244 0.000 1.155 276 W HN 0.276 nan 8.180 nan 0.000 0.484 277 N N 0.399 119.312 118.700 0.356 0.000 2.309 277 N HA -0.155 4.585 4.740 -0.001 0.000 0.182 277 N C 1.857 177.415 175.510 0.080 0.000 1.018 277 N CA 1.345 54.504 53.050 0.181 0.000 0.876 277 N CB -0.392 38.218 38.487 0.205 0.000 0.972 277 N HN 0.128 nan 8.380 nan 0.000 0.434 278 I N 0.738 121.406 120.570 0.163 0.000 2.493 278 I HA -0.229 3.941 4.170 -0.001 0.000 0.254 278 I C 2.024 178.203 176.117 0.103 0.000 1.160 278 I CA 0.725 62.127 61.300 0.169 0.000 1.445 278 I CB -0.135 38.036 38.000 0.284 0.000 1.086 278 I HN 0.241 nan 8.210 nan 0.000 0.433 279 S N 1.343 117.049 115.700 0.010 0.000 2.359 279 S HA -0.198 4.271 4.470 -0.001 0.000 0.224 279 S C 2.170 176.582 174.600 -0.314 0.000 1.035 279 S CA 0.987 59.030 58.200 -0.261 0.000 1.018 279 S CB -0.770 61.921 63.200 -0.848 0.000 0.876 279 S HN 0.438 nan 8.310 nan 0.000 0.448 280 A N 1.315 123.957 122.820 -0.296 0.000 2.259 280 A HA 0.276 4.595 4.320 -0.001 0.000 0.212 280 A C 0.939 178.407 177.584 -0.193 0.000 1.178 280 A CA 0.293 52.178 52.037 -0.253 0.000 0.734 280 A CB -0.853 18.025 19.000 -0.204 0.000 0.774 280 A HN 0.375 nan 8.150 nan 0.000 0.481 281 V N 0.894 120.701 119.914 -0.178 0.000 2.585 281 V HA 0.033 4.153 4.120 -0.001 0.000 0.296 281 V C -0.984 174.981 176.094 -0.215 0.000 1.035 281 V CA -0.679 61.528 62.300 -0.156 0.000 1.084 281 V CB 0.970 32.721 31.823 -0.121 0.000 0.953 281 V HN 0.300 nan 8.190 nan 0.000 0.483 282 P HA -0.102 nan 4.420 nan 0.000 0.215 282 P C 0.336 177.507 177.300 -0.215 0.000 1.157 282 P CA 1.369 64.371 63.100 -0.163 0.000 0.874 282 P CB 0.148 31.788 31.700 -0.100 0.000 0.790 283 S N -3.867 111.707 115.700 -0.210 0.000 2.595 283 S HA 0.272 4.742 4.470 -0.001 0.000 0.281 283 S C -0.045 174.419 174.600 -0.227 0.000 1.117 283 S CA -0.904 57.174 58.200 -0.203 0.000 0.873 283 S CB 0.234 63.404 63.200 -0.049 0.000 1.108 283 S HN 0.021 nan 8.310 nan 0.000 0.477 284 W N 0.963 122.234 121.300 -0.048 0.000 2.465 284 W HA 0.047 4.707 4.660 -0.001 0.000 0.268 284 W C 2.741 179.246 176.519 -0.024 0.000 1.242 284 W CA 0.956 58.259 57.345 -0.070 0.000 1.248 284 W CB -0.244 29.157 29.460 -0.098 0.000 1.118 284 W HN 0.748 nan 8.180 nan 0.000 0.587 285 S N 0.468 116.274 115.700 0.177 0.000 2.343 285 S HA -0.177 4.292 4.470 -0.001 0.000 0.219 285 S C 2.077 176.727 174.600 0.083 0.000 1.033 285 S CA 1.244 59.515 58.200 0.119 0.000 1.014 285 S CB -0.250 63.001 63.200 0.086 0.000 0.915 285 S HN 0.098 nan 8.310 nan 0.000 0.435 286 K N 0.722 121.146 120.400 0.039 0.000 2.074 286 K HA -0.098 4.221 4.320 -0.001 0.000 0.209 286 K C 2.083 178.709 176.600 0.042 0.000 1.048 286 K CA 1.323 57.624 56.287 0.024 0.000 0.926 286 K CB -0.889 31.602 32.500 -0.015 0.000 0.713 286 K HN 0.292 nan 8.250 nan 0.000 0.444 287 V N 2.390 122.323 119.914 0.031 0.000 2.287 287 V HA -0.279 3.841 4.120 -0.001 0.000 0.248 287 V C 2.342 178.524 176.094 0.146 0.000 1.053 287 V CA 1.749 64.093 62.300 0.074 0.000 1.027 287 V CB -0.583 31.264 31.823 0.039 0.000 0.646 287 V HN 0.447 nan 8.190 nan 0.000 0.447 288 N N -0.268 118.528 118.700 0.160 0.000 2.039 288 N HA -0.223 4.517 4.740 -0.001 0.000 0.193 288 N C 2.011 177.608 175.510 0.145 0.000 1.044 288 N CA 1.837 54.990 53.050 0.172 0.000 0.847 288 N CB -0.065 38.520 38.487 0.163 0.000 1.030 288 N HN 0.551 nan 8.380 nan 0.000 0.422 289 Q N -0.440 119.429 119.800 0.114 0.000 2.226 289 Q HA -0.065 4.274 4.340 -0.001 0.000 0.204 289 Q C 1.902 177.967 176.000 0.108 0.000 0.975 289 Q CA 1.155 57.018 55.803 0.100 0.000 0.866 289 Q CB -0.161 28.622 28.738 0.075 0.000 0.915 289 Q HN 0.448 nan 8.270 nan 0.000 0.440 290 G N 0.229 109.096 108.800 0.112 0.000 2.421 290 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.217 290 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.217 290 G C 1.301 176.307 174.900 0.177 0.000 1.143 290 G CA 0.259 45.432 45.100 0.122 0.000 0.784 290 G HN 0.198 nan 8.290 nan 0.000 0.541 291 L N -0.062 121.288 121.223 0.212 0.000 2.209 291 L HA 0.175 4.514 4.340 -0.001 0.000 0.207 291 L C 2.744 179.832 176.870 0.363 0.000 1.094 291 L CA 0.219 55.251 54.840 0.319 0.000 0.790 291 L CB -0.220 42.013 42.059 0.289 0.000 0.932 291 L HN 0.175 nan 8.230 nan 0.000 0.447 292 I N -0.289 120.422 120.570 0.235 0.000 2.226 292 I HA -0.324 3.845 4.170 -0.001 0.000 0.245 292 I C 2.789 179.013 176.117 0.178 0.000 1.100 292 I CA 1.295 62.712 61.300 0.195 0.000 1.374 292 I CB -0.317 37.763 38.000 0.133 0.000 1.057 292 I HN 0.215 nan 8.210 nan 0.000 0.413 293 R N 0.519 121.110 120.500 0.151 0.000 2.096 293 R HA -0.199 4.140 4.340 -0.001 0.000 0.235 293 R C 2.387 178.756 176.300 0.115 0.000 1.127 293 R CA 1.647 57.815 56.100 0.113 0.000 0.968 293 R CB -0.150 30.208 30.300 0.097 0.000 0.861 293 R HN 0.315 nan 8.270 nan 0.000 0.440 294 M N -0.961 118.748 119.600 0.180 0.000 2.156 294 M HA -0.178 4.301 4.480 -0.001 0.000 0.264 294 M C 1.738 178.064 176.300 0.043 0.000 1.067 294 M CA 1.438 56.852 55.300 0.191 0.000 1.131 294 M CB -0.163 32.677 32.600 0.400 0.000 1.368 294 M HN 0.142 nan 8.290 nan 0.000 0.416 295 Y N 1.482 121.664 120.300 -0.195 0.000 2.256 295 Y HA -0.235 4.315 4.550 -0.001 0.000 0.288 295 Y C 1.873 177.631 175.900 -0.236 0.000 1.155 295 Y CA 1.685 59.458 58.100 -0.544 0.000 1.203 295 Y CB -0.287 37.953 38.460 -0.367 0.000 0.980 295 Y HN 0.233 nan 8.280 nan 0.000 0.530 296 K N -0.594 119.744 120.400 -0.103 0.000 1.980 296 K HA -0.073 4.246 4.320 -0.001 0.000 0.208 296 K C 2.418 178.972 176.600 -0.077 0.000 1.043 296 K CA 1.152 57.389 56.287 -0.082 0.000 0.938 296 K CB -0.564 31.952 32.500 0.027 0.000 0.724 296 K HN 0.234 nan 8.250 nan 0.000 0.438 297 A N 1.669 124.465 122.820 -0.040 0.000 1.908 297 A HA -0.182 4.138 4.320 -0.001 0.000 0.218 297 A C 1.833 179.371 177.584 -0.077 0.000 1.181 297 A CA 1.660 53.673 52.037 -0.040 0.000 0.627 297 A CB -0.240 18.750 19.000 -0.017 0.000 0.818 297 A HN 0.209 nan 8.150 nan 0.000 0.445 298 E N -2.180 117.964 120.200 -0.092 0.000 2.472 298 E HA 0.081 4.431 4.350 -0.001 0.000 0.196 298 E C 1.347 177.880 176.600 -0.111 0.000 1.033 298 E CA 0.522 56.861 56.400 -0.103 0.000 0.886 298 E CB 0.333 30.028 29.700 -0.007 0.000 0.944 298 E HN 0.596 nan 8.360 nan 0.000 0.492 299 C N -1.037 118.148 119.300 -0.192 0.000 2.794 299 C HA 0.233 4.692 4.460 -0.001 0.000 0.443 299 C C 2.079 176.939 174.990 -0.217 0.000 1.484 299 C CA -0.098 58.787 59.018 -0.222 0.000 2.501 299 C CB -0.573 26.937 27.740 -0.384 0.000 2.715 299 C HN 0.249 nan 8.230 nan 0.000 0.570 300 L N 0.623 121.684 121.223 -0.271 0.000 2.341 300 L HA 0.205 4.544 4.340 -0.001 0.000 0.214 300 L C 1.783 178.776 176.870 0.204 0.000 1.115 300 L CA 1.156 55.984 54.840 -0.021 0.000 0.820 300 L CB -0.522 41.541 42.059 0.007 0.000 0.944 300 L HN 0.415 nan 8.230 nan 0.000 0.452 301 E N -0.067 120.178 120.200 0.074 0.000 2.476 301 E HA 0.031 4.381 4.350 -0.001 0.000 0.196 301 E C 0.055 176.680 176.600 0.042 0.000 1.029 301 E CA -0.116 56.341 56.400 0.094 0.000 0.896 301 E CB 0.582 30.308 29.700 0.043 0.000 1.012 301 E HN -0.041 nan 8.360 nan 0.000 0.475 302 K N 0.724 121.124 120.400 -0.000 0.000 2.300 302 K HA 0.123 4.443 4.320 -0.001 0.000 0.264 302 K C 0.182 176.801 176.600 0.031 0.000 1.083 302 K CA -0.437 55.852 56.287 0.004 0.000 0.958 302 K CB -0.346 32.131 32.500 -0.039 0.000 1.318 302 K HN -0.051 nan 8.250 nan 0.000 0.448 303 F N 6.065 125.979 119.950 -0.061 0.000 2.048 303 F HA -0.250 4.277 4.527 -0.001 0.000 0.296 303 F C -0.999 174.738 175.800 -0.104 0.000 1.109 303 F CA 1.989 59.936 58.000 -0.088 0.000 1.214 303 F CB -0.500 38.462 39.000 -0.064 0.000 0.963 303 F HN 0.537 nan 8.300 nan 0.000 0.491 304 P HA -0.187 nan 4.420 nan 0.000 0.216 304 P C 1.888 179.164 177.300 -0.040 0.000 1.150 304 P CA 2.183 65.373 63.100 0.150 0.000 0.843 304 P CB -0.134 31.701 31.700 0.225 0.000 0.787 305 V N -1.032 118.868 119.914 -0.023 0.000 2.407 305 V HA -0.134 3.986 4.120 -0.001 0.000 0.245 305 V C 2.194 178.192 176.094 -0.160 0.000 1.041 305 V CA 1.422 63.699 62.300 -0.037 0.000 1.040 305 V CB -0.823 31.015 31.823 0.026 0.000 0.671 305 V HN 0.029 nan 8.190 nan 0.000 0.455 306 I N 0.477 120.885 120.570 -0.270 0.000 3.783 306 I HA -0.046 4.123 4.170 -0.001 0.000 0.310 306 I C 2.401 178.192 176.117 -0.543 0.000 1.274 306 I CA 0.747 61.823 61.300 -0.374 0.000 1.294 306 I CB -0.124 37.639 38.000 -0.396 0.000 1.051 306 I HN 0.455 nan 8.210 nan 0.000 0.435 307 Q N -0.665 118.691 119.800 -0.741 0.000 2.234 307 Q HA -0.215 4.125 4.340 -0.001 0.000 0.206 307 Q C 0.866 176.498 176.000 -0.614 0.000 0.980 307 Q CA 1.607 56.860 55.803 -0.916 0.000 0.869 307 Q CB -0.677 27.224 28.738 -1.396 0.000 0.912 307 Q HN 0.502 nan 8.270 nan 0.000 0.436 308 H N -0.575 118.329 119.070 -0.277 0.000 2.592 308 H HA 0.150 4.706 4.556 -0.001 0.000 0.291 308 H C -0.659 174.554 175.328 -0.193 0.000 1.052 308 H CA -0.362 55.573 56.048 -0.189 0.000 1.175 308 H CB -0.571 29.095 29.762 -0.160 0.000 1.378 308 H HN 0.204 nan 8.280 nan 0.000 0.576 309 F N 2.521 122.277 119.950 -0.323 0.000 2.471 309 F HA 0.128 4.655 4.527 -0.001 0.000 0.353 309 F C 0.393 175.941 175.800 -0.419 0.000 1.113 309 F CA -0.321 57.409 58.000 -0.451 0.000 1.262 309 F CB 0.617 39.124 39.000 -0.823 0.000 1.146 309 F HN -0.210 nan 8.300 nan 0.000 0.578 310 K N 6.374 126.301 120.400 -0.788 0.000 2.182 310 K HA 0.374 4.693 4.320 -0.001 0.000 0.262 310 K C -1.396 174.972 176.600 -0.385 0.000 0.957 310 K CA -0.428 55.590 56.287 -0.448 0.000 0.842 310 K CB 1.438 33.621 32.500 -0.528 0.000 1.099 310 K HN 0.430 nan 8.250 nan 0.000 0.438 311 F N -0.103 119.939 119.950 0.153 0.000 2.520 311 F HA 0.578 5.104 4.527 -0.001 0.000 0.322 311 F C 1.012 176.937 175.800 0.209 0.000 1.103 311 F CA -0.441 57.724 58.000 0.275 0.000 0.926 311 F CB 2.312 41.465 39.000 0.256 0.000 1.154 311 F HN 0.659 nan 8.300 nan 0.000 0.453 312 G N 0.245 109.296 108.800 0.419 0.000 3.214 312 G HA2 0.348 4.307 3.960 -0.001 0.000 0.188 312 G HA3 0.348 4.307 3.960 -0.001 0.000 0.188 312 G C 0.294 175.358 174.900 0.273 0.000 1.126 312 G CA 0.090 45.372 45.100 0.304 0.000 0.796 312 G HN 0.576 nan 8.290 nan 0.000 0.631 313 S N -0.882 114.955 115.700 0.229 0.000 2.470 313 S HA 0.187 4.656 4.470 -0.001 0.000 0.222 313 S C 2.179 176.879 174.600 0.167 0.000 1.024 313 S CA 0.321 58.615 58.200 0.156 0.000 0.931 313 S CB -0.119 63.121 63.200 0.067 0.000 0.791 313 S HN 0.263 nan 8.310 nan 0.000 0.513 314 L N 0.028 121.383 121.223 0.220 0.000 2.209 314 L HA 0.380 4.720 4.340 -0.001 0.000 0.207 314 L C 0.319 177.288 176.870 0.164 0.000 1.094 314 L CA 0.739 55.686 54.840 0.179 0.000 0.790 314 L CB -0.032 42.136 42.059 0.182 0.000 0.932 314 L HN 0.256 nan 8.230 nan 0.000 0.447 315 L N 0.904 122.268 121.223 0.236 0.000 2.488 315 L HA 0.356 4.695 4.340 -0.001 0.000 0.250 315 L C -2.530 174.598 176.870 0.429 0.000 1.280 315 L CA -1.571 53.439 54.840 0.284 0.000 0.929 315 L CB 1.163 43.376 42.059 0.255 0.000 1.200 315 L HN -0.150 nan 8.230 nan 0.000 0.495 316 P HA 0.216 nan 4.420 nan 0.000 0.279 316 P C 0.538 178.099 177.300 0.434 0.000 1.252 316 P CA -0.539 62.842 63.100 0.467 0.000 0.811 316 P CB 1.663 33.688 31.700 0.541 0.000 1.035 317 I N 0.871 121.627 120.570 0.309 0.000 3.419 317 I HA 0.008 4.177 4.170 -0.001 0.000 0.286 317 I C 0.778 176.892 176.117 -0.005 0.000 1.268 317 I CA 0.068 61.363 61.300 -0.008 0.000 1.414 317 I CB -1.662 36.104 38.000 -0.389 0.000 1.074 317 I HN 0.409 nan 8.210 nan 0.000 0.457 318 H N 1.024 120.125 119.070 0.052 0.000 3.064 318 H HA 0.184 4.739 4.556 -0.001 0.000 0.329 318 H C -2.393 172.952 175.328 0.028 0.000 1.020 318 H CA -1.556 54.511 56.048 0.032 0.000 1.402 318 H CB -0.766 29.021 29.762 0.042 0.000 1.379 318 H HN 0.077 nan 8.280 nan 0.000 0.594 319 P HA -0.053 nan 4.420 nan 0.000 0.267 319 P C -0.274 176.954 177.300 -0.119 0.000 1.200 319 P CA -0.427 62.617 63.100 -0.094 0.000 0.772 319 P CB 0.688 32.377 31.700 -0.018 0.000 0.855 320 V N 3.658 123.498 119.914 -0.125 0.000 2.529 320 V HA 0.149 4.268 4.120 -0.001 0.000 0.292 320 V C -0.146 175.946 176.094 -0.003 0.000 1.028 320 V CA 0.616 62.870 62.300 -0.077 0.000 1.074 320 V CB -0.229 31.552 31.823 -0.070 0.000 0.958 320 V HN 0.712 nan 8.190 nan 0.000 0.481 321 T N 3.875 118.457 114.554 0.045 0.000 2.809 321 T HA 0.750 5.100 4.350 -0.001 0.000 0.296 321 T C -0.289 174.433 174.700 0.038 0.000 1.015 321 T CA -0.139 61.991 62.100 0.049 0.000 0.954 321 T CB 1.129 70.041 68.868 0.074 0.000 0.950 321 T HN 1.001 nan 8.240 nan 0.000 0.450 322 S N 0.000 115.712 115.700 0.021 0.000 2.498 322 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 322 S CA 0.000 58.210 58.200 0.017 0.000 1.107 322 S CB 0.000 63.208 63.200 0.013 0.000 0.593 322 S HN 0.000 nan 8.310 nan 0.000 0.517