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 2pef_1_A DATA FIRST_RESID 51 DATA SEQUENCE MEKNIDEKFI YNTADFSIEL FKNSIDDKEN SLISPLSAML ALAMTANGAD DATA SEQUENCE NETLAQMEKA LGKDISIEDL NKYLYTYMKK LPNEEKSKLT IANSIWFKEN DATA SEQUENCE DFMPSKDFLQ IIADYYKADI FKAAFDSSTV SDINNWVKSK TNGMIDKILN DATA SEQUENCE KIDPEDVMYL INAVAFDAEW ETVYEKASVH EDIFTDVYGN RQKVEFMNSE DATA SEQUENCE ENLYIEEENA VGFVKPYAKN HYSFVAILPD ENISVNEYIK TLTGQKFIDL DATA SEQUENCE IKNAKITLVR ASLPKFKYEY TIKMNETLES LGMTDAFLPD KADFSKLGKS DATA SEQUENCE DIGNLYISEV LHKTFISVDE LGTKAGAVTS VDITXXXXXX XFKTVKLNRP DATA SEQUENCE FIFAIIDNST NLPIFIGTVL SLK 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 51 M HA 0.000 nan 4.480 nan 0.000 0.227 51 M C 0.000 176.324 176.300 0.040 0.000 1.140 51 M CA 0.000 55.193 55.300 -0.179 0.000 0.988 51 M CB 0.000 32.184 32.600 -0.694 0.000 1.302 52 E N 2.297 122.562 120.200 0.108 0.000 2.319 52 E HA 0.426 4.775 4.350 -0.002 0.000 0.268 52 E C -0.461 176.169 176.600 0.050 0.000 1.050 52 E CA -0.170 56.333 56.400 0.171 0.000 0.878 52 E CB 1.495 31.276 29.700 0.136 0.000 1.066 52 E HN -0.004 nan 8.360 nan 0.000 0.406 53 K N 2.022 122.427 120.400 0.009 0.000 2.615 53 K HA 0.188 4.507 4.320 -0.002 0.000 0.249 53 K C -1.309 175.290 176.600 -0.002 0.000 0.977 53 K CA -0.427 55.803 56.287 -0.094 0.000 0.833 53 K CB 0.934 33.208 32.500 -0.376 0.000 1.208 53 K HN 0.479 nan 8.250 nan 0.000 0.443 54 N N 4.463 123.189 118.700 0.044 0.000 2.412 54 N HA -0.011 4.728 4.740 -0.002 0.000 0.258 54 N C 0.014 175.632 175.510 0.178 0.000 1.236 54 N CA -0.252 52.852 53.050 0.091 0.000 0.882 54 N CB 0.447 38.981 38.487 0.078 0.000 1.066 54 N HN 0.331 nan 8.380 nan 0.000 0.465 55 I N 2.974 123.622 120.570 0.130 0.000 2.662 55 I HA -0.068 4.101 4.170 -0.002 0.000 0.285 55 I C 0.497 176.710 176.117 0.160 0.000 1.161 55 I CA 0.466 61.833 61.300 0.110 0.000 1.415 55 I CB -0.920 37.139 38.000 0.100 0.000 1.385 55 I HN 0.674 nan 8.210 nan 0.000 0.552 56 D N 3.752 124.266 120.400 0.189 0.000 2.687 56 D HA 0.223 4.862 4.640 -0.002 0.000 0.264 56 D C 0.541 176.937 176.300 0.161 0.000 1.091 56 D CA -0.597 53.510 54.000 0.179 0.000 1.123 56 D CB 0.646 41.576 40.800 0.215 0.000 1.407 56 D HN 0.179 nan 8.370 nan 0.000 0.591 57 E N -0.874 119.425 120.200 0.164 0.000 2.153 57 E HA -0.167 4.182 4.350 -0.002 0.000 0.194 57 E C 1.711 178.436 176.600 0.209 0.000 0.988 57 E CA 1.633 58.159 56.400 0.210 0.000 0.811 57 E CB -0.388 29.445 29.700 0.221 0.000 0.746 57 E HN 0.598 nan 8.360 nan 0.000 0.466 58 K N -0.303 120.187 120.400 0.149 0.000 2.009 58 K HA -0.173 4.146 4.320 -0.002 0.000 0.210 58 K C 2.062 178.662 176.600 -0.000 0.000 1.049 58 K CA 1.797 58.147 56.287 0.105 0.000 0.929 58 K CB -0.411 32.172 32.500 0.137 0.000 0.714 58 K HN 0.304 nan 8.250 nan 0.000 0.440 59 F N 1.594 121.363 119.950 -0.302 0.000 2.102 59 F HA -0.155 4.371 4.527 -0.002 0.000 0.298 59 F C 1.762 177.379 175.800 -0.304 0.000 1.105 59 F CA 1.484 59.158 58.000 -0.544 0.000 1.239 59 F CB -0.154 38.225 39.000 -1.035 0.000 0.991 59 F HN 0.010 nan 8.300 nan 0.000 0.474 60 I N -0.869 119.597 120.570 -0.173 0.000 2.099 60 I HA -0.371 3.798 4.170 -0.002 0.000 0.239 60 I C 2.139 178.043 176.117 -0.355 0.000 1.066 60 I CA 1.842 62.968 61.300 -0.289 0.000 1.324 60 I CB -0.796 37.091 38.000 -0.187 0.000 1.037 60 I HN 0.125 nan 8.210 nan 0.000 0.401 61 Y N 0.753 120.979 120.300 -0.123 0.000 2.314 61 Y HA -0.162 4.387 4.550 -0.002 0.000 0.293 61 Y C 2.444 178.276 175.900 -0.114 0.000 1.129 61 Y CA 1.137 59.186 58.100 -0.084 0.000 1.201 61 Y CB -0.388 38.051 38.460 -0.035 0.000 0.999 61 Y HN 0.209 nan 8.280 nan 0.000 0.541 62 N N -0.798 117.881 118.700 -0.036 0.000 2.142 62 N HA -0.133 4.606 4.740 -0.002 0.000 0.186 62 N C 1.767 177.177 175.510 -0.166 0.000 1.023 62 N CA 1.953 54.952 53.050 -0.085 0.000 0.852 62 N CB -0.744 37.684 38.487 -0.100 0.000 0.998 62 N HN 0.200 nan 8.380 nan 0.000 0.424 63 T N 0.368 114.681 114.554 -0.402 0.000 2.821 63 T HA 0.021 4.370 4.350 -0.002 0.000 0.267 63 T C 1.926 176.518 174.700 -0.179 0.000 1.046 63 T CA 1.097 62.941 62.100 -0.426 0.000 1.139 63 T CB -0.338 67.944 68.868 -0.977 0.000 0.871 63 T HN 0.307 nan 8.240 nan 0.000 0.454 64 A N 2.053 124.759 122.820 -0.190 0.000 1.883 64 A HA -0.178 4.141 4.320 -0.002 0.000 0.217 64 A C 2.128 179.687 177.584 -0.041 0.000 1.186 64 A CA 1.831 53.808 52.037 -0.100 0.000 0.624 64 A CB -0.727 18.220 19.000 -0.088 0.000 0.822 64 A HN 0.318 nan 8.150 nan 0.000 0.444 65 D N -1.141 119.261 120.400 0.003 0.000 2.104 65 D HA -0.147 4.492 4.640 -0.002 0.000 0.194 65 D C 1.627 177.937 176.300 0.017 0.000 0.994 65 D CA 1.462 55.475 54.000 0.022 0.000 0.830 65 D CB -0.471 40.356 40.800 0.044 0.000 0.959 65 D HN 0.472 nan 8.370 nan 0.000 0.452 66 F N 1.502 121.396 119.950 -0.094 0.000 2.095 66 F HA -0.231 4.294 4.527 -0.002 0.000 0.298 66 F C 2.383 178.127 175.800 -0.094 0.000 1.104 66 F CA 1.542 59.491 58.000 -0.086 0.000 1.232 66 F CB -0.310 38.631 39.000 -0.098 0.000 0.987 66 F HN -0.163 nan 8.300 nan 0.000 0.475 67 S N 0.950 116.573 115.700 -0.129 0.000 2.359 67 S HA -0.163 4.306 4.470 -0.002 0.000 0.224 67 S C 2.009 176.433 174.600 -0.293 0.000 1.035 67 S CA 1.528 59.573 58.200 -0.257 0.000 1.018 67 S CB -0.416 62.683 63.200 -0.169 0.000 0.876 67 S HN 0.322 nan 8.310 nan 0.000 0.448 68 I N 1.644 122.083 120.570 -0.219 0.000 2.353 68 I HA -0.028 4.141 4.170 -0.002 0.000 0.248 68 I C 2.345 178.399 176.117 -0.105 0.000 1.119 68 I CA 1.051 62.268 61.300 -0.139 0.000 1.417 68 I CB -1.326 36.610 38.000 -0.106 0.000 1.078 68 I HN 0.222 nan 8.210 nan 0.000 0.421 69 E N 0.609 120.714 120.200 -0.158 0.000 2.077 69 E HA -0.195 4.154 4.350 -0.002 0.000 0.193 69 E C 2.205 178.670 176.600 -0.226 0.000 0.989 69 E CA 0.833 57.136 56.400 -0.162 0.000 0.800 69 E CB -0.473 29.149 29.700 -0.130 0.000 0.746 69 E HN 0.283 nan 8.360 nan 0.000 0.452 70 L N 0.462 121.459 121.223 -0.376 0.000 1.989 70 L HA -0.164 4.175 4.340 -0.002 0.000 0.211 70 L C 2.287 179.039 176.870 -0.198 0.000 1.071 70 L CA 1.499 56.105 54.840 -0.388 0.000 0.749 70 L CB -0.774 40.878 42.059 -0.679 0.000 0.890 70 L HN 0.055 nan 8.230 nan 0.000 0.431 71 F N 1.403 121.170 119.950 -0.305 0.000 2.069 71 F HA -0.281 4.246 4.527 -0.000 0.000 0.298 71 F C 2.492 178.184 175.800 -0.180 0.000 1.113 71 F CA 2.421 60.279 58.000 -0.236 0.000 1.214 71 F CB -0.605 38.230 39.000 -0.275 0.000 0.978 71 F HN 0.278 nan 8.300 nan 0.000 0.474 72 K N -0.224 119.974 120.400 -0.336 0.000 2.442 72 K HA -0.121 4.198 4.320 -0.002 0.000 0.198 72 K C 0.822 177.234 176.600 -0.312 0.000 1.042 72 K CA 1.811 57.849 56.287 -0.415 0.000 0.958 72 K CB -0.725 31.647 32.500 -0.213 0.000 0.766 72 K HN 0.386 nan 8.250 nan 0.000 0.474 73 N N 0.055 118.609 118.700 -0.244 0.000 2.203 73 N HA 0.080 4.819 4.740 -0.002 0.000 0.207 73 N C -0.161 175.260 175.510 -0.149 0.000 1.130 73 N CA -0.167 52.778 53.050 -0.175 0.000 0.861 73 N CB 1.066 39.473 38.487 -0.134 0.000 1.005 73 N HN 0.054 nan 8.380 nan 0.000 0.507 74 S N 0.191 115.781 115.700 -0.183 0.000 2.663 74 S HA 0.275 4.744 4.470 -0.002 0.000 0.243 74 S C -0.073 174.493 174.600 -0.055 0.000 1.009 74 S CA -0.312 57.850 58.200 -0.063 0.000 0.988 74 S CB 0.541 63.744 63.200 0.005 0.000 0.896 74 S HN 0.139 nan 8.310 nan 0.000 0.502 75 I N 2.883 123.331 120.570 -0.204 0.000 2.352 75 I HA 0.263 4.432 4.170 -0.002 0.000 0.290 75 I C 0.528 176.584 176.117 -0.101 0.000 1.036 75 I CA -0.663 60.492 61.300 -0.241 0.000 1.336 75 I CB 0.311 38.090 38.000 -0.368 0.000 1.407 75 I HN 0.146 nan 8.210 nan 0.000 0.497 76 D N 4.110 124.474 120.400 -0.059 0.000 2.313 76 D HA -0.010 4.629 4.640 -0.002 0.000 0.247 76 D C 0.438 176.700 176.300 -0.063 0.000 1.094 76 D CA -0.120 53.880 54.000 -0.001 0.000 0.925 76 D CB 1.898 42.755 40.800 0.095 0.000 1.188 76 D HN 0.461 nan 8.370 nan 0.000 0.430 77 D N 1.378 121.754 120.400 -0.041 0.000 2.194 77 D HA -0.046 4.593 4.640 -0.002 0.000 0.204 77 D C 1.344 177.608 176.300 -0.059 0.000 0.964 77 D CA 1.559 55.528 54.000 -0.052 0.000 0.846 77 D CB 0.417 41.195 40.800 -0.036 0.000 0.962 77 D HN 0.499 nan 8.370 nan 0.000 0.490 78 K N -0.246 120.122 120.400 -0.053 0.000 2.504 78 K HA 0.177 4.496 4.320 -0.002 0.000 0.203 78 K C 0.733 177.281 176.600 -0.086 0.000 1.350 78 K CA 0.027 56.276 56.287 -0.063 0.000 0.953 78 K CB 0.153 32.628 32.500 -0.043 0.000 1.243 78 K HN -0.056 nan 8.250 nan 0.000 0.534 79 E N 2.039 122.200 120.200 -0.064 0.000 2.343 79 E HA 0.234 4.583 4.350 -0.002 0.000 0.269 79 E C -0.870 175.604 176.600 -0.210 0.000 1.047 79 E CA -0.919 55.431 56.400 -0.083 0.000 0.874 79 E CB 0.837 30.567 29.700 0.050 0.000 1.033 79 E HN 0.351 nan 8.360 nan 0.000 0.409 80 N N 0.778 119.252 118.700 -0.377 0.000 2.412 80 N HA 0.019 4.758 4.740 -0.002 0.000 0.258 80 N C -0.542 174.585 175.510 -0.639 0.000 1.236 80 N CA 0.352 53.010 53.050 -0.653 0.000 0.882 80 N CB 0.422 38.078 38.487 -1.385 0.000 1.066 80 N HN 0.188 nan 8.380 nan 0.000 0.465 81 S N 1.215 116.552 115.700 -0.605 0.000 2.608 81 S HA 0.710 5.179 4.470 -0.002 0.000 0.291 81 S C -0.497 173.921 174.600 -0.303 0.000 1.146 81 S CA -0.677 56.943 58.200 -0.967 0.000 1.043 81 S CB 1.359 64.144 63.200 -0.692 0.000 1.037 81 S HN 0.454 nan 8.310 nan 0.000 0.520 82 L N 3.093 124.185 121.223 -0.218 0.000 2.614 82 L HA 0.664 5.003 4.340 -0.002 0.000 0.264 82 L C -1.502 175.602 176.870 0.389 0.000 0.940 82 L CA -0.358 54.613 54.840 0.219 0.000 0.903 82 L CB 1.227 43.509 42.059 0.372 0.000 1.306 82 L HN 0.782 nan 8.230 nan 0.000 0.410 83 I N 0.608 121.370 120.570 0.321 0.000 2.828 83 I HA 0.785 4.953 4.170 -0.002 0.000 0.302 83 I C -0.869 175.380 176.117 0.220 0.000 1.101 83 I CA -0.634 60.906 61.300 0.401 0.000 1.031 83 I CB 2.452 40.563 38.000 0.185 0.000 1.231 83 I HN 0.556 nan 8.210 nan 0.000 0.427 84 S N 4.330 120.177 115.700 0.246 0.000 2.532 84 S HA 0.533 5.002 4.470 -0.002 0.000 0.318 84 S C -1.895 172.666 174.600 -0.066 0.000 1.083 84 S CA -1.530 56.533 58.200 -0.229 0.000 1.131 84 S CB 0.848 63.685 63.200 -0.605 0.000 0.973 84 S HN 0.590 nan 8.310 nan 0.000 0.468 85 P HA -0.093 nan 4.420 nan 0.000 0.216 85 P C 1.559 178.950 177.300 0.153 0.000 1.150 85 P CA 0.370 63.484 63.100 0.024 0.000 0.837 85 P CB 0.114 31.797 31.700 -0.028 0.000 0.786 86 L N -0.318 120.943 121.223 0.064 0.000 1.989 86 L HA -0.167 4.172 4.340 -0.002 0.000 0.211 86 L C 2.464 179.424 176.870 0.149 0.000 1.071 86 L CA 2.207 57.124 54.840 0.128 0.000 0.749 86 L CB -1.657 40.475 42.059 0.122 0.000 0.890 86 L HN -0.072 nan 8.230 nan 0.000 0.431 87 S N -0.942 114.824 115.700 0.110 0.000 2.370 87 S HA -0.195 4.274 4.470 -0.002 0.000 0.226 87 S C 2.132 176.867 174.600 0.225 0.000 1.033 87 S CA 1.378 59.685 58.200 0.178 0.000 1.011 87 S CB -0.533 62.780 63.200 0.187 0.000 0.852 87 S HN 0.671 nan 8.310 nan 0.000 0.457 88 A N 1.592 124.546 122.820 0.224 0.000 1.877 88 A HA -0.056 4.263 4.320 -0.002 0.000 0.216 88 A C 2.303 180.019 177.584 0.219 0.000 1.186 88 A CA 1.835 53.998 52.037 0.210 0.000 0.620 88 A CB -0.859 18.212 19.000 0.118 0.000 0.822 88 A HN 0.695 nan 8.150 nan 0.000 0.443 89 M N -0.504 119.218 119.600 0.205 0.000 2.108 89 M HA -0.156 4.323 4.480 -0.002 0.000 0.261 89 M C 1.899 178.243 176.300 0.072 0.000 1.066 89 M CA 1.789 57.077 55.300 -0.019 0.000 1.107 89 M CB -0.307 32.218 32.600 -0.126 0.000 1.356 89 M HN 0.418 nan 8.290 nan 0.000 0.406 90 L N -0.205 121.117 121.223 0.165 0.000 2.056 90 L HA -0.132 4.207 4.340 -0.002 0.000 0.207 90 L C 2.763 179.697 176.870 0.107 0.000 1.078 90 L CA 1.142 56.113 54.840 0.218 0.000 0.749 90 L CB -0.978 41.253 42.059 0.288 0.000 0.901 90 L HN 0.414 nan 8.230 nan 0.000 0.433 91 A N 0.068 122.962 122.820 0.123 0.000 1.902 91 A HA -0.141 4.177 4.320 -0.002 0.000 0.217 91 A C 2.230 179.844 177.584 0.049 0.000 1.181 91 A CA 1.418 53.511 52.037 0.093 0.000 0.623 91 A CB -0.637 18.446 19.000 0.139 0.000 0.818 91 A HN 0.358 nan 8.150 nan 0.000 0.443 92 L N -1.008 120.255 121.223 0.067 0.000 2.156 92 L HA -0.084 4.255 4.340 -0.002 0.000 0.208 92 L C 3.026 179.911 176.870 0.025 0.000 1.095 92 L CA 0.802 55.676 54.840 0.057 0.000 0.770 92 L CB -0.439 41.671 42.059 0.086 0.000 0.914 92 L HN 0.418 nan 8.230 nan 0.000 0.439 93 A N -0.168 122.652 122.820 0.001 0.000 1.898 93 A HA -0.203 4.116 4.320 -0.002 0.000 0.216 93 A C 2.341 179.853 177.584 -0.121 0.000 1.181 93 A CA 1.442 53.482 52.037 0.005 0.000 0.620 93 A CB -0.409 18.673 19.000 0.136 0.000 0.819 93 A HN 0.282 nan 8.150 nan 0.000 0.442 94 M N -0.645 118.749 119.600 -0.343 0.000 2.080 94 M HA -0.161 4.318 4.480 -0.002 0.000 0.260 94 M C 2.254 178.572 176.300 0.030 0.000 1.068 94 M CA 2.170 57.238 55.300 -0.387 0.000 1.109 94 M CB -0.874 31.512 32.600 -0.356 0.000 1.342 94 M HN 0.469 nan 8.290 nan 0.000 0.405 95 T N 0.743 115.330 114.554 0.055 0.000 2.788 95 T HA -0.099 4.249 4.350 -0.002 0.000 0.268 95 T C 1.808 176.637 174.700 0.215 0.000 1.044 95 T CA 1.482 63.645 62.100 0.104 0.000 1.139 95 T CB -0.379 68.498 68.868 0.015 0.000 0.867 95 T HN 0.516 nan 8.240 nan 0.000 0.454 96 A N 2.125 125.046 122.820 0.169 0.000 2.019 96 A HA -0.099 4.220 4.320 -0.002 0.000 0.219 96 A C 2.154 179.838 177.584 0.168 0.000 1.164 96 A CA 1.063 53.199 52.037 0.165 0.000 0.644 96 A CB -0.518 18.537 19.000 0.092 0.000 0.805 96 A HN 0.425 nan 8.150 nan 0.000 0.449 97 N N -0.135 118.693 118.700 0.213 0.000 2.550 97 N HA -0.078 4.661 4.740 -0.002 0.000 0.186 97 N C 1.439 177.159 175.510 0.350 0.000 1.110 97 N CA 0.992 54.201 53.050 0.265 0.000 0.912 97 N CB -0.026 38.616 38.487 0.258 0.000 0.968 97 N HN 0.530 nan 8.380 nan 0.000 0.448 98 G N -0.588 108.370 108.800 0.264 0.000 3.020 98 G HA2 0.336 4.294 3.960 -0.002 0.000 0.217 98 G HA3 0.336 4.294 3.960 -0.002 0.000 0.217 98 G C 0.398 175.394 174.900 0.160 0.000 1.144 98 G CA 0.020 45.152 45.100 0.053 0.000 0.760 98 G HN 0.267 nan 8.290 nan 0.000 0.548 99 A N -0.054 122.835 122.820 0.115 0.000 2.279 99 A HA 0.648 4.967 4.320 -0.002 0.000 0.303 99 A C -0.799 176.707 177.584 -0.129 0.000 1.108 99 A CA -0.311 51.614 52.037 -0.187 0.000 0.830 99 A CB 1.175 19.983 19.000 -0.320 0.000 1.106 99 A HN 0.133 nan 8.150 nan 0.000 0.493 100 D N -0.557 119.729 120.400 -0.191 0.000 2.559 100 D HA 0.357 4.996 4.640 -0.002 0.000 0.250 100 D C 0.323 176.547 176.300 -0.125 0.000 1.135 100 D CA 0.011 53.944 54.000 -0.113 0.000 0.955 100 D CB 0.996 41.747 40.800 -0.081 0.000 1.442 100 D HN 0.591 nan 8.370 nan 0.000 0.471 101 N N -0.207 118.445 118.700 -0.080 0.000 1.149 101 N HA -0.362 4.377 4.740 -0.002 0.000 0.118 101 N C 1.187 176.652 175.510 -0.076 0.000 0.756 101 N CA 2.017 55.026 53.050 -0.069 0.000 0.861 101 N CB -1.157 37.290 38.487 -0.066 0.000 1.099 101 N HN 0.627 nan 8.380 nan 0.000 0.597 102 E N 0.265 120.419 120.200 -0.076 0.000 2.150 102 E HA -0.093 4.256 4.350 -0.002 0.000 0.193 102 E C 2.016 178.562 176.600 -0.089 0.000 0.985 102 E CA 2.277 58.638 56.400 -0.065 0.000 0.814 102 E CB -1.174 28.497 29.700 -0.049 0.000 0.752 102 E HN 0.646 nan 8.360 nan 0.000 0.466 103 T N 0.585 115.046 114.554 -0.155 0.000 2.746 103 T HA -0.112 4.237 4.350 -0.002 0.000 0.267 103 T C 2.019 176.602 174.700 -0.194 0.000 1.039 103 T CA 1.419 63.378 62.100 -0.235 0.000 1.142 103 T CB -0.314 68.265 68.868 -0.482 0.000 0.866 103 T HN 0.328 nan 8.240 nan 0.000 0.444 104 L N 1.374 122.495 121.223 -0.170 0.000 2.027 104 L HA 0.174 4.512 4.340 -0.002 0.000 0.206 104 L C 2.608 179.451 176.870 -0.045 0.000 1.074 104 L CA 1.862 56.644 54.840 -0.096 0.000 0.745 104 L CB -1.066 40.947 42.059 -0.076 0.000 0.898 104 L HN 0.203 nan 8.230 nan 0.000 0.433 105 A N -1.010 121.786 122.820 -0.041 0.000 1.902 105 A HA -0.263 4.056 4.320 -0.002 0.000 0.217 105 A C 2.202 179.784 177.584 -0.003 0.000 1.181 105 A CA 1.918 53.946 52.037 -0.016 0.000 0.623 105 A CB -0.602 18.388 19.000 -0.017 0.000 0.818 105 A HN 0.672 nan 8.150 nan 0.000 0.443 106 Q N -1.074 118.721 119.800 -0.008 0.000 2.079 106 Q HA -0.096 4.242 4.340 -0.002 0.000 0.200 106 Q C 2.241 178.261 176.000 0.033 0.000 0.974 106 Q CA 1.653 57.465 55.803 0.016 0.000 0.840 106 Q CB -0.249 28.499 28.738 0.017 0.000 0.898 106 Q HN 0.709 nan 8.270 nan 0.000 0.430 107 M N 0.210 119.822 119.600 0.019 0.000 2.099 107 M HA -0.173 4.305 4.480 -0.002 0.000 0.262 107 M C 1.887 178.208 176.300 0.034 0.000 1.067 107 M CA 1.442 56.766 55.300 0.039 0.000 1.124 107 M CB -0.233 32.389 32.600 0.037 0.000 1.353 107 M HN 0.185 nan 8.290 nan 0.000 0.410 108 E N -0.077 120.137 120.200 0.023 0.000 2.070 108 E HA -0.231 4.118 4.350 -0.002 0.000 0.197 108 E C 2.189 178.805 176.600 0.027 0.000 1.004 108 E CA 1.684 58.098 56.400 0.024 0.000 0.805 108 E CB -0.144 29.569 29.700 0.023 0.000 0.744 108 E HN 0.237 nan 8.360 nan 0.000 0.451 109 K N 0.343 120.762 120.400 0.033 0.000 2.057 109 K HA -0.043 4.276 4.320 -0.002 0.000 0.206 109 K C 2.074 178.708 176.600 0.058 0.000 1.050 109 K CA 1.025 57.336 56.287 0.040 0.000 0.935 109 K CB -0.474 32.048 32.500 0.037 0.000 0.715 109 K HN 0.303 nan 8.250 nan 0.000 0.439 110 A N 0.578 123.443 122.820 0.075 0.000 1.902 110 A HA 0.034 4.353 4.320 -0.002 0.000 0.217 110 A C 2.291 179.967 177.584 0.153 0.000 1.181 110 A CA 1.813 53.927 52.037 0.129 0.000 0.623 110 A CB -0.441 18.651 19.000 0.152 0.000 0.818 110 A HN 0.461 nan 8.150 nan 0.000 0.443 111 L N -2.172 119.060 121.223 0.015 0.000 2.202 111 L HA 0.136 4.475 4.340 -0.002 0.000 0.205 111 L C 2.185 178.949 176.870 -0.175 0.000 1.083 111 L CA 0.993 55.700 54.840 -0.222 0.000 0.790 111 L CB -0.129 41.782 42.059 -0.248 0.000 0.942 111 L HN 0.494 nan 8.230 nan 0.000 0.452 112 G N -1.972 106.799 108.800 -0.048 0.000 3.581 112 G HA2 0.188 4.147 3.960 -0.002 0.000 0.248 112 G HA3 0.188 4.147 3.960 -0.002 0.000 0.248 112 G C 0.576 175.487 174.900 0.017 0.000 1.037 112 G CA 0.038 45.124 45.100 -0.023 0.000 0.902 112 G HN 0.107 nan 8.290 nan 0.000 0.512 113 K N 0.431 120.849 120.400 0.030 0.000 6.935 113 K HA -0.272 4.046 4.320 -0.002 0.000 0.336 113 K C 1.188 177.812 176.600 0.039 0.000 0.625 113 K CA 2.114 58.423 56.287 0.037 0.000 1.145 113 K CB -1.180 31.340 32.500 0.034 0.000 0.792 113 K HN 0.371 nan 8.250 nan 0.000 0.936 114 D N 1.847 122.274 120.400 0.045 0.000 2.339 114 D HA 0.087 4.726 4.640 -0.002 0.000 0.217 114 D C 0.523 176.864 176.300 0.068 0.000 1.050 114 D CA 0.286 54.316 54.000 0.050 0.000 0.856 114 D CB -0.109 40.719 40.800 0.048 0.000 0.922 114 D HN 0.381 nan 8.370 nan 0.000 0.518 115 I N 2.167 122.788 120.570 0.085 0.000 2.416 115 I HA 0.034 4.203 4.170 -0.002 0.000 0.288 115 I C 1.061 177.233 176.117 0.092 0.000 1.051 115 I CA -0.548 60.828 61.300 0.126 0.000 1.375 115 I CB 1.152 39.271 38.000 0.198 0.000 1.407 115 I HN -0.044 nan 8.210 nan 0.000 0.516 116 S N 5.489 121.236 115.700 0.077 0.000 2.600 116 S HA 0.140 4.609 4.470 -0.002 0.000 0.265 116 S C 0.987 175.616 174.600 0.048 0.000 1.325 116 S CA -0.607 57.621 58.200 0.046 0.000 1.002 116 S CB 1.312 64.527 63.200 0.025 0.000 0.921 116 S HN 0.591 nan 8.310 nan 0.000 0.554 117 I N 2.177 122.765 120.570 0.030 0.000 2.286 117 I HA 0.001 4.170 4.170 -0.002 0.000 0.248 117 I C 2.775 178.884 176.117 -0.014 0.000 1.115 117 I CA 2.318 63.636 61.300 0.030 0.000 1.392 117 I CB -1.439 36.581 38.000 0.034 0.000 1.065 117 I HN 0.980 nan 8.210 nan 0.000 0.418 118 E N -0.130 120.043 120.200 -0.044 0.000 2.058 118 E HA -0.301 4.048 4.350 -0.002 0.000 0.194 118 E C 1.910 178.431 176.600 -0.132 0.000 0.997 118 E CA 1.980 58.313 56.400 -0.111 0.000 0.801 118 E CB -1.131 28.524 29.700 -0.075 0.000 0.746 118 E HN 0.617 nan 8.360 nan 0.000 0.450 119 D N -0.451 119.907 120.400 -0.070 0.000 2.149 119 D HA -0.044 4.594 4.640 -0.002 0.000 0.201 119 D C 1.998 178.280 176.300 -0.031 0.000 0.972 119 D CA 0.966 54.899 54.000 -0.112 0.000 0.835 119 D CB -0.302 40.461 40.800 -0.062 0.000 0.966 119 D HN 0.325 nan 8.370 nan 0.000 0.476 120 L N 1.219 122.518 121.223 0.127 0.000 2.083 120 L HA -0.150 4.189 4.340 -0.002 0.000 0.209 120 L C 1.601 178.569 176.870 0.163 0.000 1.083 120 L CA 1.489 56.482 54.840 0.255 0.000 0.752 120 L CB -0.550 41.628 42.059 0.198 0.000 0.899 120 L HN -0.082 nan 8.230 nan 0.000 0.433 121 N N 0.050 118.753 118.700 0.005 0.000 2.069 121 N HA -0.207 4.531 4.740 -0.002 0.000 0.191 121 N C 1.753 177.208 175.510 -0.091 0.000 1.031 121 N CA 1.649 54.595 53.050 -0.172 0.000 0.852 121 N CB -0.239 37.868 38.487 -0.632 0.000 1.018 121 N HN 0.437 nan 8.380 nan 0.000 0.423 122 K N -0.146 120.205 120.400 -0.082 0.000 2.026 122 K HA -0.107 4.212 4.320 -0.002 0.000 0.208 122 K C 2.136 178.785 176.600 0.081 0.000 1.048 122 K CA 1.024 57.365 56.287 0.091 0.000 0.929 122 K CB -0.366 32.098 32.500 -0.060 0.000 0.713 122 K HN 0.315 nan 8.250 nan 0.000 0.439 123 Y N 1.321 121.606 120.300 -0.025 0.000 2.128 123 Y HA -0.232 4.316 4.550 -0.002 0.000 0.284 123 Y C 2.311 178.062 175.900 -0.248 0.000 1.154 123 Y CA 0.810 58.764 58.100 -0.242 0.000 1.149 123 Y CB -0.117 38.153 38.460 -0.317 0.000 0.976 123 Y HN -0.019 nan 8.280 nan 0.000 0.505 124 L N -1.579 119.719 121.223 0.124 0.000 2.072 124 L HA -0.242 4.097 4.340 -0.002 0.000 0.205 124 L C 2.354 179.288 176.870 0.107 0.000 1.079 124 L CA 1.245 56.176 54.840 0.152 0.000 0.752 124 L CB -0.711 41.475 42.059 0.212 0.000 0.906 124 L HN 0.305 nan 8.230 nan 0.000 0.436 125 Y N 1.102 121.372 120.300 -0.051 0.000 2.128 125 Y HA -0.312 4.237 4.550 -0.002 0.000 0.284 125 Y C 2.567 178.457 175.900 -0.016 0.000 1.154 125 Y CA 2.301 60.369 58.100 -0.054 0.000 1.149 125 Y CB -0.583 37.888 38.460 0.018 0.000 0.976 125 Y HN 0.063 nan 8.280 nan 0.000 0.505 126 T N -0.195 114.315 114.554 -0.074 0.000 2.812 126 T HA -0.203 4.146 4.350 -0.002 0.000 0.264 126 T C 1.456 176.094 174.700 -0.103 0.000 1.042 126 T CA 1.486 63.491 62.100 -0.159 0.000 1.140 126 T CB -0.817 68.047 68.868 -0.006 0.000 0.870 126 T HN 0.505 nan 8.240 nan 0.000 0.445 127 Y N 1.851 122.049 120.300 -0.170 0.000 2.097 127 Y HA -0.109 4.439 4.550 -0.002 0.000 0.282 127 Y C 2.347 178.214 175.900 -0.054 0.000 1.152 127 Y CA 1.205 59.241 58.100 -0.108 0.000 1.136 127 Y CB -0.491 37.917 38.460 -0.086 0.000 0.975 127 Y HN 0.119 nan 8.280 nan 0.000 0.498 128 M N -0.251 119.319 119.600 -0.050 0.000 2.159 128 M HA -0.248 4.231 4.480 -0.002 0.000 0.263 128 M C 2.304 178.491 176.300 -0.187 0.000 1.063 128 M CA 1.968 57.203 55.300 -0.108 0.000 1.110 128 M CB -0.373 32.218 32.600 -0.014 0.000 1.374 128 M HN 0.134 nan 8.290 nan 0.000 0.411 129 K N 0.686 120.919 120.400 -0.278 0.000 2.147 129 K HA -0.150 4.169 4.320 -0.002 0.000 0.205 129 K C 1.480 177.955 176.600 -0.207 0.000 1.049 129 K CA 1.323 57.431 56.287 -0.298 0.000 0.936 129 K CB 0.175 32.390 32.500 -0.476 0.000 0.722 129 K HN 0.242 nan 8.250 nan 0.000 0.446 130 K N 0.005 120.284 120.400 -0.201 0.000 2.353 130 K HA 0.162 4.481 4.320 -0.002 0.000 0.195 130 K C -0.147 176.339 176.600 -0.190 0.000 1.031 130 K CA -0.226 55.963 56.287 -0.164 0.000 1.079 130 K CB 0.424 32.857 32.500 -0.112 0.000 0.857 130 K HN 0.081 nan 8.250 nan 0.000 0.535 131 L N 3.713 124.791 121.223 -0.241 0.000 2.500 131 L HA 0.081 4.420 4.340 -0.002 0.000 0.272 131 L C -2.188 174.630 176.870 -0.087 0.000 1.149 131 L CA -1.760 52.972 54.840 -0.179 0.000 0.897 131 L CB -0.003 41.946 42.059 -0.184 0.000 1.178 131 L HN -0.153 nan 8.230 nan 0.000 0.473 132 P HA 0.038 nan 4.420 nan 0.000 0.267 132 P C -0.866 176.418 177.300 -0.026 0.000 1.200 132 P CA -0.050 62.895 63.100 -0.259 0.000 0.772 132 P CB 0.465 31.681 31.700 -0.806 0.000 0.855 133 N N 1.804 120.460 118.700 -0.073 0.000 2.653 133 N HA 0.152 4.891 4.740 -0.002 0.000 0.261 133 N C -1.239 174.250 175.510 -0.034 0.000 1.216 133 N CA -0.298 52.743 53.050 -0.015 0.000 0.784 133 N CB 0.704 39.178 38.487 -0.021 0.000 1.327 133 N HN 0.140 nan 8.380 nan 0.000 0.539 134 E N -0.201 119.994 120.200 -0.008 0.000 2.392 134 E HA 0.248 4.597 4.350 -0.002 0.000 0.269 134 E C -0.660 175.938 176.600 -0.003 0.000 0.924 134 E CA -0.661 55.741 56.400 0.004 0.000 0.784 134 E CB 1.181 30.912 29.700 0.051 0.000 1.292 134 E HN 0.275 nan 8.360 nan 0.000 0.447 135 E N 0.927 121.124 120.200 -0.006 0.000 2.502 135 E HA -0.042 4.307 4.350 -0.002 0.000 0.261 135 E C 0.125 176.717 176.600 -0.013 0.000 0.974 135 E CA 0.353 56.740 56.400 -0.021 0.000 0.936 135 E CB -0.024 29.668 29.700 -0.014 0.000 0.926 135 E HN 0.541 nan 8.360 nan 0.000 0.459 136 K N -0.660 119.711 120.400 -0.049 0.000 3.472 136 K HA -0.212 4.107 4.320 -0.002 0.000 0.315 136 K C 0.356 176.917 176.600 -0.065 0.000 1.320 136 K CA 1.136 57.390 56.287 -0.055 0.000 0.962 136 K CB -1.407 31.091 32.500 -0.003 0.000 1.251 136 K HN 0.436 nan 8.250 nan 0.000 0.443 137 S N 0.443 116.103 115.700 -0.067 0.000 2.607 137 S HA 0.199 4.667 4.470 -0.002 0.000 0.196 137 S C -1.004 173.567 174.600 -0.048 0.000 0.911 137 S CA -0.732 57.467 58.200 -0.003 0.000 1.133 137 S CB 0.325 63.669 63.200 0.239 0.000 1.612 137 S HN 0.202 nan 8.310 nan 0.000 0.437 138 K N 1.417 121.657 120.400 -0.265 0.000 2.234 138 K HA 0.584 4.902 4.320 -0.002 0.000 0.282 138 K C -1.012 175.434 176.600 -0.256 0.000 1.039 138 K CA -0.609 55.553 56.287 -0.208 0.000 0.928 138 K CB 1.379 33.754 32.500 -0.208 0.000 1.039 138 K HN 0.286 nan 8.250 nan 0.000 0.470 139 L N 2.550 123.729 121.223 -0.072 0.000 2.541 139 L HA 0.291 4.629 4.340 -0.002 0.000 0.266 139 L C -1.078 175.806 176.870 0.023 0.000 0.966 139 L CA -0.025 54.816 54.840 0.003 0.000 0.871 139 L CB 1.923 44.011 42.059 0.049 0.000 1.232 139 L HN 0.765 nan 8.230 nan 0.000 0.408 140 T N 2.657 117.226 114.554 0.025 0.000 2.887 140 T HA 0.832 5.181 4.350 -0.002 0.000 0.288 140 T C -0.261 174.469 174.700 0.050 0.000 1.021 140 T CA -0.591 61.521 62.100 0.020 0.000 1.000 140 T CB 1.629 70.489 68.868 -0.013 0.000 1.034 140 T HN 0.415 nan 8.240 nan 0.000 0.467 141 I N 1.446 122.052 120.570 0.060 0.000 2.545 141 I HA 0.710 4.879 4.170 -0.002 0.000 0.292 141 I C -0.274 175.913 176.117 0.117 0.000 1.040 141 I CA -1.214 60.148 61.300 0.102 0.000 1.068 141 I CB 2.082 40.158 38.000 0.126 0.000 1.251 141 I HN 0.989 nan 8.210 nan 0.000 0.424 142 A N 5.454 128.371 122.820 0.161 0.000 2.422 142 A HA 0.757 5.076 4.320 -0.002 0.000 0.302 142 A C -1.305 176.575 177.584 0.494 0.000 1.041 142 A CA -0.709 51.478 52.037 0.249 0.000 0.708 142 A CB 1.322 20.325 19.000 0.005 0.000 1.257 142 A HN 0.678 nan 8.150 nan 0.000 0.414 143 N N 0.762 119.785 118.700 0.538 0.000 2.238 143 N HA 0.749 5.488 4.740 -0.002 0.000 0.302 143 N C -0.905 174.833 175.510 0.381 0.000 1.072 143 N CA -0.214 53.114 53.050 0.464 0.000 0.792 143 N CB 2.202 40.885 38.487 0.327 0.000 1.425 143 N HN 0.862 nan 8.380 nan 0.000 0.478 144 S N 0.482 116.250 115.700 0.113 0.000 2.556 144 S HA 0.666 5.135 4.470 -0.002 0.000 0.271 144 S C -1.180 173.412 174.600 -0.013 0.000 1.135 144 S CA -0.846 57.280 58.200 -0.123 0.000 0.858 144 S CB 1.535 64.312 63.200 -0.706 0.000 1.114 144 S HN 0.307 nan 8.310 nan 0.000 0.468 145 I N 0.882 121.431 120.570 -0.036 0.000 2.509 145 I HA 0.513 4.682 4.170 -0.002 0.000 0.293 145 I C -1.538 174.620 176.117 0.068 0.000 1.020 145 I CA -0.655 60.737 61.300 0.154 0.000 1.088 145 I CB 1.502 39.646 38.000 0.240 0.000 1.267 145 I HN 0.866 nan 8.210 nan 0.000 0.430 146 W N 7.084 128.522 121.300 0.230 0.000 2.619 146 W HA 0.596 5.256 4.660 0.000 0.000 0.327 146 W C -0.617 176.098 176.519 0.327 0.000 1.027 146 W CA -0.648 56.830 57.345 0.223 0.000 1.233 146 W CB 1.488 30.989 29.460 0.068 0.000 1.370 146 W HN 0.316 nan 8.180 nan 0.000 0.453 147 F N 0.486 120.658 119.950 0.371 0.000 2.576 147 F HA 0.622 5.147 4.527 -0.003 0.000 0.313 147 F C -0.336 175.408 175.800 -0.093 0.000 1.078 147 F CA -2.158 55.860 58.000 0.030 0.000 0.921 147 F CB 1.475 40.517 39.000 0.070 0.000 1.232 147 F HN 0.173 nan 8.300 nan 0.000 0.459 148 K N 2.255 122.362 120.400 -0.489 0.000 2.262 148 K HA 0.302 4.621 4.320 -0.002 0.000 0.288 148 K C 1.176 177.792 176.600 0.027 0.000 1.090 148 K CA 0.812 56.828 56.287 -0.451 0.000 0.918 148 K CB 0.880 32.899 32.500 -0.801 0.000 1.139 148 K HN 1.018 nan 8.250 nan 0.000 0.462 149 E N 3.564 123.798 120.200 0.057 0.000 2.130 149 E HA -0.275 4.074 4.350 -0.002 0.000 0.196 149 E C 1.221 177.898 176.600 0.128 0.000 0.998 149 E CA 2.330 58.835 56.400 0.176 0.000 0.806 149 E CB -0.843 28.901 29.700 0.072 0.000 0.738 149 E HN 0.898 nan 8.360 nan 0.000 0.459 150 N N -0.157 118.579 118.700 0.060 0.000 2.270 150 N HA -0.076 4.663 4.740 -0.002 0.000 0.181 150 N C 0.810 176.339 175.510 0.032 0.000 1.016 150 N CA 1.085 54.158 53.050 0.038 0.000 0.870 150 N CB 0.194 38.694 38.487 0.021 0.000 0.979 150 N HN 0.322 nan 8.380 nan 0.000 0.431 151 D N -1.219 119.203 120.400 0.036 0.000 2.441 151 D HA 0.117 4.756 4.640 -0.002 0.000 0.210 151 D C -0.885 175.478 176.300 0.107 0.000 1.102 151 D CA 0.108 54.129 54.000 0.035 0.000 0.840 151 D CB 0.597 41.391 40.800 -0.009 0.000 0.990 151 D HN 0.063 nan 8.370 nan 0.000 0.505 152 F N 1.246 121.168 119.950 -0.046 0.000 2.557 152 F HA 0.423 4.950 4.527 -0.000 0.000 0.316 152 F C -1.183 174.574 175.800 -0.072 0.000 1.141 152 F CA -0.992 56.967 58.000 -0.068 0.000 0.922 152 F CB 1.797 40.739 39.000 -0.097 0.000 1.194 152 F HN -0.350 nan 8.300 nan 0.000 0.443 153 M N 8.468 127.570 119.600 -0.831 0.000 2.036 153 M HA 0.546 5.025 4.480 -0.002 0.000 0.337 153 M C -2.730 172.963 176.300 -1.012 0.000 1.012 153 M CA -2.145 52.752 55.300 -0.672 0.000 0.962 153 M CB 0.608 32.978 32.600 -0.384 0.000 1.423 153 M HN 0.478 nan 8.290 nan 0.000 0.405 154 P HA 0.220 nan 4.420 nan 0.000 0.271 154 P C -0.452 176.684 177.300 -0.274 0.000 1.218 154 P CA 0.045 62.843 63.100 -0.503 0.000 0.780 154 P CB 0.687 32.139 31.700 -0.413 0.000 0.901 155 S N 1.892 117.517 115.700 -0.125 0.000 2.549 155 S HA 0.082 4.551 4.470 -0.002 0.000 0.279 155 S C 1.387 176.015 174.600 0.046 0.000 1.321 155 S CA -0.270 57.908 58.200 -0.037 0.000 1.054 155 S CB 0.289 63.494 63.200 0.008 0.000 0.899 155 S HN 0.330 nan 8.310 nan 0.000 0.497 156 K N 3.770 124.175 120.400 0.008 0.000 2.057 156 K HA -0.114 4.205 4.320 -0.002 0.000 0.207 156 K C 1.498 178.125 176.600 0.044 0.000 1.049 156 K CA 2.294 58.591 56.287 0.016 0.000 0.931 156 K CB -0.605 31.893 32.500 -0.004 0.000 0.714 156 K HN 0.760 nan 8.250 nan 0.000 0.440 157 D N -0.804 119.633 120.400 0.061 0.000 2.117 157 D HA -0.185 4.454 4.640 -0.002 0.000 0.197 157 D C 1.668 178.036 176.300 0.114 0.000 0.987 157 D CA 1.129 55.174 54.000 0.074 0.000 0.829 157 D CB -0.213 40.629 40.800 0.071 0.000 0.961 157 D HN 0.279 nan 8.370 nan 0.000 0.460 158 F N 0.732 120.691 119.950 0.014 0.000 2.102 158 F HA -0.065 4.461 4.527 -0.002 0.000 0.298 158 F C 1.956 177.782 175.800 0.043 0.000 1.105 158 F CA 1.254 59.273 58.000 0.032 0.000 1.239 158 F CB -0.373 38.645 39.000 0.029 0.000 0.991 158 F HN -0.026 nan 8.300 nan 0.000 0.474 159 L N -0.121 121.079 121.223 -0.038 0.000 2.131 159 L HA -0.216 4.123 4.340 -0.002 0.000 0.210 159 L C 2.490 179.290 176.870 -0.117 0.000 1.092 159 L CA 1.459 56.221 54.840 -0.130 0.000 0.759 159 L CB -0.769 41.293 42.059 0.006 0.000 0.903 159 L HN 0.254 nan 8.230 nan 0.000 0.435 160 Q N 0.657 120.426 119.800 -0.051 0.000 2.046 160 Q HA -0.142 4.197 4.340 -0.002 0.000 0.200 160 Q C 2.090 178.091 176.000 0.003 0.000 0.975 160 Q CA 1.654 57.443 55.803 -0.022 0.000 0.836 160 Q CB -0.181 28.558 28.738 0.001 0.000 0.896 160 Q HN 0.442 nan 8.270 nan 0.000 0.428 161 I N -0.382 120.200 120.570 0.019 0.000 2.163 161 I HA -0.275 3.894 4.170 -0.002 0.000 0.243 161 I C 1.778 178.000 176.117 0.176 0.000 1.085 161 I CA 0.813 62.197 61.300 0.140 0.000 1.347 161 I CB -0.260 37.781 38.000 0.068 0.000 1.044 161 I HN 0.220 nan 8.210 nan 0.000 0.408 162 I N 0.783 121.311 120.570 -0.070 0.000 2.252 162 I HA -0.221 3.948 4.170 -0.002 0.000 0.245 162 I C 2.596 178.764 176.117 0.085 0.000 1.102 162 I CA 1.580 62.858 61.300 -0.037 0.000 1.385 162 I CB -0.681 37.044 38.000 -0.459 0.000 1.064 162 I HN 0.136 nan 8.210 nan 0.000 0.414 163 A N -0.267 122.554 122.820 0.001 0.000 1.898 163 A HA -0.190 4.128 4.320 -0.002 0.000 0.216 163 A C 2.022 179.617 177.584 0.018 0.000 1.181 163 A CA 1.984 54.028 52.037 0.012 0.000 0.620 163 A CB -0.610 18.375 19.000 -0.025 0.000 0.819 163 A HN 0.358 nan 8.150 nan 0.000 0.442 164 D N -1.624 118.769 120.400 -0.012 0.000 2.110 164 D HA -0.054 4.585 4.640 -0.002 0.000 0.202 164 D C 1.606 177.740 176.300 -0.277 0.000 0.975 164 D CA 1.335 55.235 54.000 -0.168 0.000 0.839 164 D CB -0.320 40.321 40.800 -0.265 0.000 0.996 164 D HN 0.584 nan 8.370 nan 0.000 0.464 165 Y N -1.368 118.855 120.300 -0.127 0.000 2.448 165 Y HA 0.012 4.561 4.550 -0.002 0.000 0.289 165 Y C 1.200 176.940 175.900 -0.266 0.000 1.114 165 Y CA 0.606 58.552 58.100 -0.258 0.000 1.235 165 Y CB 0.151 38.399 38.460 -0.354 0.000 1.045 165 Y HN 0.023 nan 8.280 nan 0.000 0.554 166 Y N -0.865 119.569 120.300 0.224 0.000 2.500 166 Y HA 0.223 4.773 4.550 -0.001 0.000 0.246 166 Y C 0.450 176.438 175.900 0.147 0.000 1.146 166 Y CA -0.932 57.281 58.100 0.188 0.000 1.230 166 Y CB 0.267 38.812 38.460 0.142 0.000 1.214 166 Y HN -0.207 nan 8.280 nan 0.000 0.526 167 K N 0.253 120.781 120.400 0.213 0.000 3.071 167 K HA -0.210 4.109 4.320 -0.002 0.000 0.262 167 K C 0.110 176.804 176.600 0.157 0.000 0.977 167 K CA 0.367 56.742 56.287 0.147 0.000 0.721 167 K CB -1.435 31.145 32.500 0.134 0.000 1.293 167 K HN 0.308 nan 8.250 nan 0.000 0.475 168 A N 1.417 124.327 122.820 0.149 0.000 2.409 168 A HA 0.186 4.505 4.320 -0.002 0.000 0.262 168 A C 0.152 177.754 177.584 0.029 0.000 1.113 168 A CA -0.437 51.674 52.037 0.124 0.000 0.790 168 A CB 0.379 19.432 19.000 0.088 0.000 1.046 168 A HN 0.202 nan 8.150 nan 0.000 0.496 169 D N 1.793 122.211 120.400 0.030 0.000 2.425 169 D HA 0.218 4.857 4.640 -0.002 0.000 0.247 169 D C -0.030 176.038 176.300 -0.386 0.000 1.147 169 D CA 0.602 54.481 54.000 -0.202 0.000 0.879 169 D CB 0.684 41.426 40.800 -0.097 0.000 1.179 169 D HN 0.231 nan 8.370 nan 0.000 0.456 170 I N 3.374 123.654 120.570 -0.484 0.000 2.328 170 I HA 0.239 4.407 4.170 -0.002 0.000 0.287 170 I C -0.275 175.505 176.117 -0.561 0.000 1.012 170 I CA -0.610 60.501 61.300 -0.316 0.000 1.195 170 I CB -0.058 37.907 38.000 -0.058 0.000 1.350 170 I HN 0.092 nan 8.210 nan 0.000 0.464 171 F N 4.369 124.041 119.950 -0.463 0.000 2.361 171 F HA 0.221 4.747 4.527 -0.001 0.000 0.364 171 F C 0.706 176.145 175.800 -0.603 0.000 1.117 171 F CA -0.913 56.742 58.000 -0.575 0.000 1.071 171 F CB 1.159 39.498 39.000 -1.102 0.000 1.188 171 F HN 0.292 nan 8.300 nan 0.000 0.464 172 K N 1.162 121.275 120.400 -0.479 0.000 2.310 172 K HA 0.864 5.183 4.320 -0.002 0.000 0.290 172 K C -0.304 176.138 176.600 -0.264 0.000 1.077 172 K CA -0.532 55.280 56.287 -0.791 0.000 0.922 172 K CB 0.686 32.923 32.500 -0.438 0.000 1.057 172 K HN 0.709 nan 8.250 nan 0.000 0.479 173 A N 1.741 124.468 122.820 -0.155 0.000 2.423 173 A HA 0.846 5.165 4.320 -0.002 0.000 0.304 173 A C 1.091 178.795 177.584 0.200 0.000 1.104 173 A CA -0.501 51.627 52.037 0.152 0.000 0.757 173 A CB 1.542 20.769 19.000 0.378 0.000 1.313 173 A HN 1.061 nan 8.150 nan 0.000 0.423 174 A N -0.270 122.667 122.820 0.195 0.000 2.072 174 A HA 0.423 4.742 4.320 -0.002 0.000 0.216 174 A C 0.413 178.161 177.584 0.273 0.000 1.156 174 A CA 0.701 52.836 52.037 0.165 0.000 0.701 174 A CB -0.687 18.374 19.000 0.101 0.000 0.816 174 A HN 1.505 nan 8.150 nan 0.000 0.458 175 F N 0.112 120.048 119.950 -0.024 0.000 3.071 175 F HA -0.195 4.330 4.527 -0.004 0.000 0.295 175 F C 0.200 175.986 175.800 -0.024 0.000 0.919 175 F CA 0.416 58.390 58.000 -0.044 0.000 1.050 175 F CB -2.003 36.946 39.000 -0.086 0.000 1.040 175 F HN 0.623 nan 8.300 nan 0.000 0.692 176 D N -1.889 118.551 120.400 0.066 0.000 2.624 176 D HA 0.542 5.181 4.640 -0.002 0.000 0.257 176 D C 1.291 177.575 176.300 -0.027 0.000 1.167 176 D CA 0.080 54.096 54.000 0.027 0.000 1.086 176 D CB -0.217 40.604 40.800 0.035 0.000 1.210 176 D HN -0.084 nan 8.370 nan 0.000 0.631 177 S N -0.873 114.814 115.700 -0.022 0.000 2.399 177 S HA -0.155 4.314 4.470 -0.002 0.000 0.231 177 S C 1.765 176.333 174.600 -0.053 0.000 1.022 177 S CA 1.239 59.414 58.200 -0.041 0.000 0.983 177 S CB -0.802 62.382 63.200 -0.026 0.000 0.803 177 S HN 0.358 nan 8.310 nan 0.000 0.480 178 S N 1.474 117.154 115.700 -0.034 0.000 2.428 178 S HA -0.023 4.446 4.470 -0.002 0.000 0.230 178 S C 1.946 176.513 174.600 -0.056 0.000 1.014 178 S CA 1.335 59.517 58.200 -0.029 0.000 0.957 178 S CB -0.691 62.509 63.200 0.001 0.000 0.784 178 S HN 0.741 nan 8.310 nan 0.000 0.499 179 T N 2.077 116.581 114.554 -0.083 0.000 2.821 179 T HA -0.044 4.304 4.350 -0.002 0.000 0.267 179 T C 1.947 176.461 174.700 -0.310 0.000 1.046 179 T CA 1.012 63.011 62.100 -0.170 0.000 1.139 179 T CB -0.414 68.321 68.868 -0.222 0.000 0.871 179 T HN 0.192 nan 8.240 nan 0.000 0.454 180 V N 1.398 121.161 119.914 -0.251 0.000 2.287 180 V HA -0.202 3.917 4.120 -0.002 0.000 0.248 180 V C 2.741 178.698 176.094 -0.229 0.000 1.053 180 V CA 2.064 64.209 62.300 -0.260 0.000 1.027 180 V CB -0.905 30.813 31.823 -0.175 0.000 0.646 180 V HN 0.501 nan 8.190 nan 0.000 0.447 181 S N -0.507 115.103 115.700 -0.150 0.000 2.359 181 S HA -0.243 4.226 4.470 -0.002 0.000 0.224 181 S C 1.785 176.324 174.600 -0.102 0.000 1.035 181 S CA 1.890 60.029 58.200 -0.102 0.000 1.018 181 S CB -0.476 62.691 63.200 -0.055 0.000 0.876 181 S HN 0.662 nan 8.310 nan 0.000 0.448 182 D N 1.120 121.451 120.400 -0.115 0.000 2.097 182 D HA -0.059 4.580 4.640 -0.002 0.000 0.195 182 D C 1.918 178.108 176.300 -0.184 0.000 0.989 182 D CA 1.214 55.182 54.000 -0.054 0.000 0.827 182 D CB -0.436 40.395 40.800 0.051 0.000 0.966 182 D HN 0.459 nan 8.370 nan 0.000 0.456 183 I N 1.142 121.334 120.570 -0.631 0.000 2.179 183 I HA -0.259 3.910 4.170 -0.002 0.000 0.242 183 I C 2.000 177.965 176.117 -0.254 0.000 1.088 183 I CA 0.858 61.638 61.300 -0.868 0.000 1.357 183 I CB -0.234 37.084 38.000 -1.137 0.000 1.051 183 I HN -0.065 nan 8.210 nan 0.000 0.409 184 N N 0.991 119.567 118.700 -0.207 0.000 2.166 184 N HA -0.152 4.587 4.740 -0.002 0.000 0.186 184 N C 1.551 177.053 175.510 -0.013 0.000 1.019 184 N CA 1.097 54.090 53.050 -0.094 0.000 0.856 184 N CB -0.590 37.831 38.487 -0.111 0.000 0.993 184 N HN 0.365 nan 8.380 nan 0.000 0.426 185 N N -0.065 118.640 118.700 0.009 0.000 2.166 185 N HA -0.149 4.589 4.740 -0.002 0.000 0.186 185 N C 1.591 177.174 175.510 0.122 0.000 1.019 185 N CA 0.552 53.633 53.050 0.052 0.000 0.856 185 N CB -0.373 38.150 38.487 0.061 0.000 0.993 185 N HN 0.413 nan 8.380 nan 0.000 0.426 186 W N 2.263 123.572 121.300 0.016 0.000 2.378 186 W HA -0.177 4.481 4.660 -0.003 0.000 0.313 186 W C 2.268 178.827 176.519 0.067 0.000 1.197 186 W CA 2.040 59.446 57.345 0.100 0.000 1.304 186 W CB -0.414 29.188 29.460 0.236 0.000 1.148 186 W HN -0.076 nan 8.180 nan 0.000 0.494 187 V N -0.221 119.877 119.914 0.307 0.000 2.343 187 V HA -0.274 3.845 4.120 -0.002 0.000 0.247 187 V C 2.220 178.278 176.094 -0.059 0.000 1.051 187 V CA 2.409 64.777 62.300 0.112 0.000 1.036 187 V CB -1.308 30.609 31.823 0.156 0.000 0.654 187 V HN 0.298 nan 8.190 nan 0.000 0.451 188 K N 0.466 120.839 120.400 -0.045 0.000 2.057 188 K HA -0.198 4.120 4.320 -0.002 0.000 0.207 188 K C 2.540 179.071 176.600 -0.115 0.000 1.049 188 K CA 1.793 58.032 56.287 -0.080 0.000 0.931 188 K CB -0.352 32.112 32.500 -0.061 0.000 0.714 188 K HN 0.577 nan 8.250 nan 0.000 0.440 189 S N 0.401 116.021 115.700 -0.133 0.000 2.355 189 S HA -0.073 4.396 4.470 -0.002 0.000 0.222 189 S C 1.645 176.109 174.600 -0.226 0.000 1.031 189 S CA 1.106 59.210 58.200 -0.160 0.000 0.993 189 S CB -0.045 63.065 63.200 -0.149 0.000 0.859 189 S HN 0.217 nan 8.310 nan 0.000 0.453 190 K N 1.091 121.271 120.400 -0.368 0.000 2.366 190 K HA 0.050 4.369 4.320 -0.002 0.000 0.198 190 K C 1.763 178.236 176.600 -0.212 0.000 1.044 190 K CA 1.253 57.304 56.287 -0.395 0.000 0.973 190 K CB -0.761 31.272 32.500 -0.778 0.000 0.767 190 K HN 0.702 nan 8.250 nan 0.000 0.475 191 T N -1.401 113.057 114.554 -0.161 0.000 3.176 191 T HA 0.098 4.447 4.350 -0.002 0.000 0.263 191 T C 0.098 174.737 174.700 -0.102 0.000 1.021 191 T CA -0.537 61.510 62.100 -0.088 0.000 0.905 191 T CB -0.309 68.525 68.868 -0.058 0.000 1.057 191 T HN 0.027 nan 8.240 nan 0.000 0.558 192 N N 1.820 120.450 118.700 -0.116 0.000 2.707 192 N HA -0.220 4.519 4.740 -0.002 0.000 0.253 192 N C 1.221 176.652 175.510 -0.132 0.000 0.998 192 N CA 1.270 54.252 53.050 -0.113 0.000 0.751 192 N CB -1.690 36.738 38.487 -0.099 0.000 0.920 192 N HN 1.045 nan 8.380 nan 0.000 0.539 193 G N -1.041 107.674 108.800 -0.142 0.000 2.184 193 G HA2 -0.408 3.551 3.960 -0.002 0.000 0.264 193 G HA3 -0.408 3.551 3.960 -0.002 0.000 0.264 193 G C 1.076 175.820 174.900 -0.259 0.000 0.975 193 G CA 0.722 45.721 45.100 -0.168 0.000 0.642 193 G HN 0.457 nan 8.290 nan 0.000 0.536 194 M N -0.588 118.836 119.600 -0.293 0.000 2.175 194 M HA 0.230 4.709 4.480 -0.002 0.000 0.264 194 M C 0.888 176.944 176.300 -0.407 0.000 1.063 194 M CA 1.443 56.426 55.300 -0.527 0.000 1.119 194 M CB 0.156 32.566 32.600 -0.316 0.000 1.377 194 M HN 0.286 nan 8.290 nan 0.000 0.415 195 I N 0.854 121.312 120.570 -0.187 0.000 2.439 195 I HA 0.065 4.234 4.170 -0.002 0.000 0.283 195 I C 0.158 176.219 176.117 -0.093 0.000 1.023 195 I CA -0.485 60.752 61.300 -0.104 0.000 1.100 195 I CB 1.469 39.454 38.000 -0.025 0.000 1.238 195 I HN 0.119 nan 8.210 nan 0.000 0.445 196 D N 5.137 125.481 120.400 -0.094 0.000 2.327 196 D HA 0.055 4.694 4.640 -0.002 0.000 0.205 196 D C 0.262 176.524 176.300 -0.065 0.000 0.989 196 D CA 0.528 54.479 54.000 -0.081 0.000 0.873 196 D CB 0.600 41.348 40.800 -0.087 0.000 0.955 196 D HN 0.290 nan 8.370 nan 0.000 0.515 197 K N -0.482 119.881 120.400 -0.062 0.000 2.498 197 K HA 0.370 4.689 4.320 -0.002 0.000 0.254 197 K C -0.603 175.952 176.600 -0.075 0.000 0.933 197 K CA -0.637 55.607 56.287 -0.072 0.000 0.806 197 K CB 2.771 35.228 32.500 -0.071 0.000 1.301 197 K HN -0.134 nan 8.250 nan 0.000 0.432 198 I N 2.558 123.064 120.570 -0.106 0.000 4.471 198 I HA 0.214 4.383 4.170 -0.002 0.000 0.326 198 I C -0.766 175.249 176.117 -0.171 0.000 1.300 198 I CA 0.065 61.291 61.300 -0.124 0.000 1.237 198 I CB 0.778 38.705 38.000 -0.122 0.000 1.195 198 I HN 0.534 nan 8.210 nan 0.000 0.427 199 L N -2.697 118.411 121.223 -0.192 0.000 2.469 199 L HA 0.684 5.023 4.340 -0.002 0.000 0.256 199 L C -0.736 176.040 176.870 -0.157 0.000 1.006 199 L CA -0.687 54.033 54.840 -0.200 0.000 0.832 199 L CB 1.442 43.322 42.059 -0.298 0.000 1.421 199 L HN -0.299 nan 8.230 nan 0.000 0.410 200 N N 0.191 118.815 118.700 -0.127 0.000 2.445 200 N HA 0.257 4.996 4.740 -0.002 0.000 0.204 200 N C -0.142 175.314 175.510 -0.090 0.000 1.098 200 N CA 1.023 54.015 53.050 -0.097 0.000 0.859 200 N CB 0.631 39.076 38.487 -0.070 0.000 1.249 200 N HN 0.726 nan 8.380 nan 0.000 0.462 201 K N 0.279 120.626 120.400 -0.089 0.000 2.482 201 K HA 0.712 5.031 4.320 -0.002 0.000 0.257 201 K C -1.376 175.190 176.600 -0.057 0.000 0.969 201 K CA -0.589 55.660 56.287 -0.063 0.000 0.842 201 K CB 1.011 33.489 32.500 -0.037 0.000 1.359 201 K HN 0.017 nan 8.250 nan 0.000 0.441 202 I N 2.467 123.025 120.570 -0.021 0.000 2.378 202 I HA 0.237 4.405 4.170 -0.002 0.000 0.291 202 I C -0.580 175.581 176.117 0.072 0.000 0.992 202 I CA -0.904 60.421 61.300 0.042 0.000 1.154 202 I CB 1.883 39.900 38.000 0.027 0.000 1.315 202 I HN 0.682 nan 8.210 nan 0.000 0.448 203 D N 8.528 128.988 120.400 0.100 0.000 2.372 203 D HA 0.096 4.735 4.640 -0.002 0.000 0.243 203 D C -1.408 174.947 176.300 0.091 0.000 1.121 203 D CA -1.089 52.959 54.000 0.080 0.000 0.898 203 D CB 1.191 42.036 40.800 0.074 0.000 1.202 203 D HN 0.328 nan 8.370 nan 0.000 0.428 204 P HA -0.132 nan 4.420 nan 0.000 0.220 204 P C 0.922 178.245 177.300 0.039 0.000 1.148 204 P CA 1.298 64.429 63.100 0.052 0.000 0.803 204 P CB 0.213 31.937 31.700 0.040 0.000 0.782 205 E N 0.187 120.409 120.200 0.037 0.000 2.371 205 E HA -0.050 4.299 4.350 -0.002 0.000 0.194 205 E C 0.614 177.197 176.600 -0.029 0.000 1.012 205 E CA 0.405 56.811 56.400 0.011 0.000 0.860 205 E CB -0.964 28.750 29.700 0.024 0.000 0.811 205 E HN 0.298 nan 8.360 nan 0.000 0.502 206 D N -0.051 120.358 120.400 0.015 0.000 2.425 206 D HA 0.205 4.844 4.640 -0.002 0.000 0.247 206 D C 1.225 177.381 176.300 -0.241 0.000 1.147 206 D CA 0.735 54.735 54.000 -0.001 0.000 0.879 206 D CB 1.882 42.824 40.800 0.236 0.000 1.179 206 D HN 0.308 nan 8.370 nan 0.000 0.456 207 V N -0.241 119.408 119.914 -0.441 0.000 3.408 207 V HA 0.346 4.464 4.120 -0.002 0.000 0.263 207 V C 0.315 175.884 176.094 -0.875 0.000 1.503 207 V CA -0.200 61.648 62.300 -0.752 0.000 1.046 207 V CB 0.235 31.801 31.823 -0.428 0.000 0.851 207 V HN 0.457 nan 8.190 nan 0.000 0.435 208 M N 0.722 119.975 119.600 -0.578 0.000 2.371 208 M HA 0.568 5.047 4.480 -0.002 0.000 0.287 208 M C -2.445 173.806 176.300 -0.081 0.000 1.149 208 M CA -0.433 54.666 55.300 -0.334 0.000 0.929 208 M CB 2.721 34.982 32.600 -0.564 0.000 1.683 208 M HN 0.284 nan 8.290 nan 0.000 0.470 209 Y N 3.922 124.364 120.300 0.237 0.000 2.446 209 Y HA 0.663 5.211 4.550 -0.003 0.000 0.345 209 Y C -1.015 174.986 175.900 0.168 0.000 0.984 209 Y CA -1.283 56.890 58.100 0.121 0.000 1.058 209 Y CB 1.937 40.414 38.460 0.028 0.000 1.220 209 Y HN 0.500 nan 8.280 nan 0.000 0.455 210 L N 4.420 125.797 121.223 0.257 0.000 2.362 210 L HA 0.603 4.942 4.340 -0.002 0.000 0.275 210 L C -0.843 176.124 176.870 0.161 0.000 0.998 210 L CA -0.286 54.673 54.840 0.199 0.000 0.820 210 L CB 1.740 43.875 42.059 0.127 0.000 1.270 210 L HN 0.477 nan 8.230 nan 0.000 0.415 211 I N 2.745 123.416 120.570 0.168 0.000 2.569 211 I HA 0.408 4.576 4.170 -0.002 0.000 0.290 211 I C -0.770 175.503 176.117 0.260 0.000 1.088 211 I CA -0.524 60.878 61.300 0.171 0.000 1.047 211 I CB 2.124 40.200 38.000 0.127 0.000 1.237 211 I HN 0.631 nan 8.210 nan 0.000 0.421 212 N N 4.530 123.402 118.700 0.287 0.000 2.370 212 N HA 0.785 5.524 4.740 -0.002 0.000 0.303 212 N C -1.575 174.144 175.510 0.347 0.000 1.103 212 N CA -0.246 53.011 53.050 0.344 0.000 0.848 212 N CB 2.561 41.204 38.487 0.259 0.000 1.235 212 N HN 0.750 nan 8.380 nan 0.000 0.496 213 A N 2.322 125.342 122.820 0.333 0.000 2.371 213 A HA 0.631 4.950 4.320 -0.002 0.000 0.311 213 A C -1.164 176.504 177.584 0.141 0.000 1.068 213 A CA -0.552 51.597 52.037 0.187 0.000 0.744 213 A CB 1.416 20.453 19.000 0.061 0.000 1.239 213 A HN 0.377 nan 8.150 nan 0.000 0.435 214 V N 1.107 121.105 119.914 0.139 0.000 2.540 214 V HA 0.765 4.884 4.120 -0.002 0.000 0.302 214 V C 0.125 176.345 176.094 0.211 0.000 1.035 214 V CA -0.200 62.196 62.300 0.159 0.000 0.873 214 V CB 1.661 33.561 31.823 0.129 0.000 0.992 214 V HN 1.368 nan 8.190 nan 0.000 0.428 215 A N 4.800 127.720 122.820 0.166 0.000 2.335 215 A HA 0.846 5.165 4.320 -0.002 0.000 0.304 215 A C -1.353 176.324 177.584 0.155 0.000 1.118 215 A CA -0.381 51.740 52.037 0.140 0.000 0.757 215 A CB 0.945 19.959 19.000 0.025 0.000 1.188 215 A HN 0.779 nan 8.150 nan 0.000 0.460 216 F N 2.623 122.556 119.950 -0.027 0.000 2.482 216 F HA 0.675 5.201 4.527 -0.002 0.000 0.331 216 F C -0.890 174.779 175.800 -0.218 0.000 1.115 216 F CA -0.464 57.445 58.000 -0.152 0.000 0.955 216 F CB 1.796 40.687 39.000 -0.180 0.000 1.136 216 F HN 0.489 nan 8.300 nan 0.000 0.452 217 D N 5.035 124.912 120.400 -0.871 0.000 2.365 217 D HA 0.536 5.175 4.640 -0.002 0.000 0.235 217 D C -1.778 174.032 176.300 -0.816 0.000 1.368 217 D CA -0.053 53.550 54.000 -0.662 0.000 1.001 217 D CB 1.465 42.064 40.800 -0.335 0.000 1.364 217 D HN 0.801 nan 8.370 nan 0.000 0.577 218 A N 3.134 125.406 122.820 -0.913 0.000 2.475 218 A HA 0.663 4.982 4.320 -0.002 0.000 0.301 218 A C -0.504 176.840 177.584 -0.400 0.000 1.059 218 A CA -0.780 50.832 52.037 -0.708 0.000 0.710 218 A CB 1.734 20.094 19.000 -1.066 0.000 1.288 218 A HN 0.443 nan 8.150 nan 0.000 0.408 219 E N 1.073 121.169 120.200 -0.173 0.000 2.277 219 E HA 0.375 4.724 4.350 -0.002 0.000 0.274 219 E C -0.921 175.733 176.600 0.090 0.000 1.022 219 E CA -0.584 55.766 56.400 -0.084 0.000 0.853 219 E CB 0.670 30.360 29.700 -0.015 0.000 1.086 219 E HN 0.614 nan 8.360 nan 0.000 0.397 220 W N 2.387 123.795 121.300 0.180 0.000 2.170 220 W HA 0.000 4.659 4.660 -0.002 0.000 0.342 220 W C 1.578 178.107 176.519 0.016 0.000 1.294 220 W CA 0.023 57.398 57.345 0.051 0.000 1.246 220 W CB 0.396 29.793 29.460 -0.105 0.000 1.156 220 W HN 0.754 nan 8.180 nan 0.000 0.572 221 E N 0.453 120.818 120.200 0.275 0.000 2.077 221 E HA -0.153 4.196 4.350 -0.002 0.000 0.193 221 E C 0.032 176.673 176.600 0.069 0.000 0.989 221 E CA 1.091 57.572 56.400 0.135 0.000 0.800 221 E CB 0.109 29.865 29.700 0.093 0.000 0.746 221 E HN 0.300 nan 8.360 nan 0.000 0.452 222 T N 2.678 117.242 114.554 0.018 0.000 2.864 222 T HA 0.303 4.651 4.350 -0.002 0.000 0.310 222 T C -0.263 174.362 174.700 -0.124 0.000 1.040 222 T CA -0.540 61.517 62.100 -0.071 0.000 0.977 222 T CB 1.412 70.186 68.868 -0.156 0.000 0.976 222 T HN 0.160 nan 8.240 nan 0.000 0.459 223 V N 1.733 121.644 119.914 -0.005 0.000 3.096 223 V HA 0.359 4.478 4.120 -0.002 0.000 0.306 223 V C -0.446 175.587 176.094 -0.101 0.000 1.088 223 V CA -0.635 61.696 62.300 0.052 0.000 1.129 223 V CB -0.209 31.697 31.823 0.139 0.000 1.014 223 V HN 0.714 nan 8.190 nan 0.000 0.486 224 Y N 1.746 122.063 120.300 0.029 0.000 2.436 224 Y HA 0.345 4.894 4.550 -0.002 0.000 0.343 224 Y C 1.032 176.934 175.900 0.004 0.000 1.008 224 Y CA -0.107 57.975 58.100 -0.031 0.000 1.241 224 Y CB 0.198 38.621 38.460 -0.061 0.000 1.153 224 Y HN 0.661 nan 8.280 nan 0.000 0.521 225 E N 2.902 123.174 120.200 0.120 0.000 2.392 225 E HA 0.021 4.370 4.350 -0.002 0.000 0.259 225 E C 0.900 177.556 176.600 0.094 0.000 1.108 225 E CA -0.221 56.229 56.400 0.084 0.000 0.916 225 E CB 0.757 30.484 29.700 0.046 0.000 0.989 225 E HN 0.557 nan 8.360 nan 0.000 0.432 226 K N 1.073 121.514 120.400 0.068 0.000 2.089 226 K HA -0.188 4.131 4.320 -0.002 0.000 0.210 226 K C 1.717 178.357 176.600 0.066 0.000 1.048 226 K CA 1.575 57.899 56.287 0.061 0.000 0.926 226 K CB -0.481 32.045 32.500 0.045 0.000 0.714 226 K HN 0.541 nan 8.250 nan 0.000 0.448 227 A N 0.616 123.471 122.820 0.058 0.000 2.125 227 A HA -0.083 4.235 4.320 -0.002 0.000 0.219 227 A C 2.006 179.636 177.584 0.078 0.000 1.156 227 A CA 1.653 53.723 52.037 0.055 0.000 0.671 227 A CB -0.181 18.839 19.000 0.034 0.000 0.794 227 A HN 0.220 nan 8.150 nan 0.000 0.459 228 S N -1.179 114.584 115.700 0.104 0.000 2.556 228 S HA 0.262 4.731 4.470 -0.002 0.000 0.216 228 S C 0.162 174.867 174.600 0.175 0.000 0.970 228 S CA -0.104 58.184 58.200 0.146 0.000 0.912 228 S CB 0.333 63.638 63.200 0.175 0.000 0.790 228 S HN 0.190 nan 8.310 nan 0.000 0.504 229 V N 3.457 123.447 119.914 0.127 0.000 2.417 229 V HA 0.477 4.596 4.120 -0.002 0.000 0.291 229 V C -0.538 175.626 176.094 0.118 0.000 1.024 229 V CA -0.850 61.475 62.300 0.041 0.000 0.861 229 V CB 0.954 32.765 31.823 -0.020 0.000 0.985 229 V HN 0.565 nan 8.190 nan 0.000 0.436 230 H N 1.043 120.144 119.070 0.053 0.000 2.768 230 H HA 0.688 5.243 4.556 -0.002 0.000 0.371 230 H C -0.882 174.514 175.328 0.114 0.000 1.151 230 H CA -0.969 55.120 56.048 0.068 0.000 1.165 230 H CB 1.497 31.290 29.762 0.051 0.000 1.722 230 H HN 0.527 nan 8.280 nan 0.000 0.543 231 E N 2.242 122.538 120.200 0.159 0.000 2.152 231 E HA 0.134 4.483 4.350 -0.002 0.000 0.285 231 E C -0.786 175.932 176.600 0.196 0.000 1.043 231 E CA -0.544 55.944 56.400 0.147 0.000 0.839 231 E CB 0.725 30.492 29.700 0.111 0.000 1.069 231 E HN 0.491 nan 8.360 nan 0.000 0.399 232 D N 2.309 122.864 120.400 0.258 0.000 2.198 232 D HA 0.358 4.997 4.640 -0.002 0.000 0.247 232 D C -0.177 176.272 176.300 0.249 0.000 1.010 232 D CA -0.487 53.647 54.000 0.224 0.000 0.880 232 D CB 1.439 42.365 40.800 0.210 0.000 1.209 232 D HN 0.276 nan 8.370 nan 0.000 0.451 233 I N 1.677 122.276 120.570 0.049 0.000 2.315 233 I HA 0.324 4.492 4.170 -0.002 0.000 0.291 233 I C -0.455 175.596 176.117 -0.110 0.000 1.006 233 I CA -0.376 60.951 61.300 0.045 0.000 1.265 233 I CB 0.376 38.370 38.000 -0.010 0.000 1.387 233 I HN 0.049 nan 8.210 nan 0.000 0.475 234 F N 3.240 123.221 119.950 0.051 0.000 2.577 234 F HA 0.627 5.153 4.527 -0.001 0.000 0.318 234 F C 0.707 176.530 175.800 0.040 0.000 1.065 234 F CA -0.539 57.489 58.000 0.048 0.000 0.929 234 F CB 1.972 41.018 39.000 0.077 0.000 1.237 234 F HN 0.428 nan 8.300 nan 0.000 0.468 235 T N 0.616 115.292 114.554 0.203 0.000 2.799 235 T HA 0.523 4.872 4.350 -0.002 0.000 0.286 235 T C -0.286 174.489 174.700 0.126 0.000 0.973 235 T CA -0.861 61.318 62.100 0.131 0.000 1.035 235 T CB 0.036 68.947 68.868 0.073 0.000 0.932 235 T HN 0.549 nan 8.240 nan 0.000 0.469 236 D N 1.616 122.070 120.400 0.089 0.000 2.433 236 D HA 0.173 4.811 4.640 -0.002 0.000 0.255 236 D C 1.293 177.551 176.300 -0.071 0.000 1.226 236 D CA -0.586 53.424 54.000 0.016 0.000 1.015 236 D CB 0.436 41.257 40.800 0.034 0.000 1.091 236 D HN 0.160 nan 8.370 nan 0.000 0.527 237 V N -0.289 119.472 119.914 -0.254 0.000 2.720 237 V HA -0.195 3.924 4.120 -0.002 0.000 0.256 237 V C 0.889 176.801 176.094 -0.304 0.000 1.082 237 V CA 1.350 63.448 62.300 -0.338 0.000 1.101 237 V CB -0.964 30.573 31.823 -0.475 0.000 0.693 237 V HN 0.574 nan 8.190 nan 0.000 0.479 238 Y N 0.075 120.393 120.300 0.030 0.000 2.466 238 Y HA 0.445 4.993 4.550 -0.003 0.000 0.272 238 Y C 1.789 177.706 175.900 0.027 0.000 1.169 238 Y CA 0.275 58.391 58.100 0.025 0.000 1.285 238 Y CB 0.095 38.570 38.460 0.024 0.000 1.078 238 Y HN 0.312 nan 8.280 nan 0.000 0.523 239 G N 0.092 108.962 108.800 0.116 0.000 2.137 239 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.237 239 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.237 239 G C -0.244 174.712 174.900 0.094 0.000 1.002 239 G CA 0.227 45.379 45.100 0.087 0.000 0.702 239 G HN 0.665 nan 8.290 nan 0.000 0.515 240 N N -0.773 117.999 118.700 0.120 0.000 2.405 240 N HA 0.980 5.719 4.740 -0.002 0.000 0.299 240 N C 0.129 175.700 175.510 0.101 0.000 1.075 240 N CA 0.787 53.901 53.050 0.107 0.000 0.884 240 N CB 0.789 39.350 38.487 0.124 0.000 1.194 240 N HN 1.470 nan 8.380 nan 0.000 0.491 241 R N 0.848 121.399 120.500 0.086 0.000 2.308 241 R HA 0.621 4.960 4.340 -0.002 0.000 0.305 241 R C 0.254 176.615 176.300 0.101 0.000 1.053 241 R CA -0.172 55.983 56.100 0.091 0.000 0.957 241 R CB -0.447 29.893 30.300 0.066 0.000 1.022 241 R HN 1.030 nan 8.270 nan 0.000 0.461 242 Q N -0.695 119.184 119.800 0.131 0.000 2.553 242 Q HA 0.770 5.109 4.340 -0.002 0.000 0.293 242 Q C -0.858 175.244 176.000 0.169 0.000 1.038 242 Q CA -0.960 54.919 55.803 0.127 0.000 0.777 242 Q CB 1.532 30.337 28.738 0.111 0.000 1.487 242 Q HN 0.634 nan 8.270 nan 0.000 0.426 243 K N 0.481 120.967 120.400 0.143 0.000 2.185 243 K HA 0.652 4.971 4.320 -0.002 0.000 0.269 243 K C -0.919 175.778 176.600 0.161 0.000 0.987 243 K CA -0.565 55.823 56.287 0.169 0.000 0.865 243 K CB 1.572 34.145 32.500 0.122 0.000 1.090 243 K HN 0.427 nan 8.250 nan 0.000 0.450 244 V N 2.797 122.855 119.914 0.240 0.000 2.540 244 V HA 0.340 4.459 4.120 -0.002 0.000 0.302 244 V C -0.198 176.024 176.094 0.213 0.000 1.035 244 V CA -0.985 61.412 62.300 0.162 0.000 0.873 244 V CB 1.698 33.570 31.823 0.081 0.000 0.992 244 V HN 0.949 nan 8.190 nan 0.000 0.428 245 E N 3.276 123.498 120.200 0.037 0.000 2.229 245 E HA 0.435 4.784 4.350 -0.002 0.000 0.283 245 E C -1.441 175.057 176.600 -0.170 0.000 1.030 245 E CA -0.122 56.262 56.400 -0.026 0.000 0.836 245 E CB 1.125 30.780 29.700 -0.075 0.000 1.068 245 E HN 0.455 nan 8.360 nan 0.000 0.401 246 F N 2.207 121.927 119.950 -0.383 0.000 2.480 246 F HA 0.413 4.939 4.527 -0.002 0.000 0.329 246 F C 0.225 175.682 175.800 -0.571 0.000 1.091 246 F CA -0.717 57.019 58.000 -0.440 0.000 0.972 246 F CB 1.288 40.058 39.000 -0.384 0.000 1.150 246 F HN 0.207 nan 8.300 nan 0.000 0.467 247 M N 3.511 122.919 119.600 -0.321 0.000 2.125 247 M HA 0.377 4.856 4.480 -0.002 0.000 0.321 247 M C -1.050 175.116 176.300 -0.224 0.000 0.983 247 M CA -0.751 54.228 55.300 -0.534 0.000 0.934 247 M CB 1.374 33.140 32.600 -1.391 0.000 1.542 247 M HN 0.388 nan 8.290 nan 0.000 0.424 248 N N 2.247 120.986 118.700 0.065 0.000 2.479 248 N HA 0.575 5.314 4.740 -0.002 0.000 0.285 248 N C -0.831 174.791 175.510 0.187 0.000 1.075 248 N CA -0.151 52.986 53.050 0.144 0.000 0.967 248 N CB 1.708 40.284 38.487 0.147 0.000 1.137 248 N HN 0.771 nan 8.380 nan 0.000 0.472 249 S N 0.019 115.733 115.700 0.023 0.000 2.607 249 S HA 0.485 4.953 4.470 -0.002 0.000 0.273 249 S C -0.938 173.552 174.600 -0.182 0.000 1.148 249 S CA -0.996 57.131 58.200 -0.121 0.000 0.833 249 S CB 1.943 64.972 63.200 -0.285 0.000 1.130 249 S HN 0.389 nan 8.310 nan 0.000 0.470 250 E N 0.811 120.901 120.200 -0.182 0.000 2.134 250 E HA 0.461 4.809 4.350 -0.002 0.000 0.278 250 E C -0.683 175.808 176.600 -0.183 0.000 0.959 250 E CA -0.648 55.654 56.400 -0.164 0.000 0.783 250 E CB 0.966 30.596 29.700 -0.116 0.000 1.095 250 E HN 0.451 nan 8.360 nan 0.000 0.399 251 E N 1.750 121.842 120.200 -0.181 0.000 2.249 251 E HA 0.329 4.678 4.350 -0.002 0.000 0.263 251 E C -0.007 176.570 176.600 -0.039 0.000 0.950 251 E CA -0.710 55.617 56.400 -0.121 0.000 0.827 251 E CB 1.113 30.723 29.700 -0.149 0.000 1.220 251 E HN 0.385 nan 8.360 nan 0.000 0.411 252 N N 0.508 119.215 118.700 0.011 0.000 2.197 252 N HA 0.223 4.962 4.740 -0.002 0.000 0.228 252 N C -0.603 174.951 175.510 0.074 0.000 1.212 252 N CA 0.134 53.201 53.050 0.028 0.000 0.883 252 N CB 1.229 39.721 38.487 0.009 0.000 1.107 252 N HN 0.238 nan 8.380 nan 0.000 0.519 253 L N 1.207 122.504 121.223 0.123 0.000 2.406 253 L HA 0.351 4.690 4.340 -0.002 0.000 0.272 253 L C -1.461 175.558 176.870 0.249 0.000 0.980 253 L CA -0.801 54.132 54.840 0.155 0.000 0.831 253 L CB 1.914 44.049 42.059 0.126 0.000 1.253 253 L HN -0.015 nan 8.230 nan 0.000 0.406 254 Y N 4.666 125.012 120.300 0.077 0.000 2.328 254 Y HA 0.535 5.084 4.550 -0.002 0.000 0.337 254 Y C -0.341 175.597 175.900 0.063 0.000 0.966 254 Y CA -0.836 57.316 58.100 0.086 0.000 1.136 254 Y CB 1.145 39.642 38.460 0.061 0.000 1.170 254 Y HN 0.384 nan 8.280 nan 0.000 0.470 255 I N 5.882 126.276 120.570 -0.293 0.000 2.371 255 I HA 0.243 4.411 4.170 -0.002 0.000 0.290 255 I C -0.277 175.472 176.117 -0.614 0.000 1.028 255 I CA -0.030 61.073 61.300 -0.328 0.000 1.345 255 I CB 0.948 38.831 38.000 -0.194 0.000 1.407 255 I HN 0.593 nan 8.210 nan 0.000 0.501 256 E N 6.729 126.699 120.200 -0.384 0.000 2.343 256 E HA 0.314 4.663 4.350 -0.002 0.000 0.260 256 E C -1.257 175.279 176.600 -0.107 0.000 0.908 256 E CA -0.474 55.746 56.400 -0.300 0.000 0.814 256 E CB 1.233 30.791 29.700 -0.238 0.000 1.302 256 E HN 0.484 nan 8.360 nan 0.000 0.408 257 E N 1.862 122.027 120.200 -0.057 0.000 2.431 257 E HA 0.278 4.627 4.350 -0.002 0.000 0.268 257 E C -0.726 175.899 176.600 0.043 0.000 0.953 257 E CA -0.911 55.498 56.400 0.016 0.000 0.810 257 E CB 0.849 30.590 29.700 0.069 0.000 1.369 257 E HN 0.418 nan 8.360 nan 0.000 0.440 258 E N 1.972 122.213 120.200 0.067 0.000 2.417 258 E HA 0.029 4.378 4.350 -0.002 0.000 0.261 258 E C 0.061 176.729 176.600 0.114 0.000 1.000 258 E CA 0.254 56.698 56.400 0.074 0.000 0.919 258 E CB -0.035 29.703 29.700 0.063 0.000 0.955 258 E HN 0.429 nan 8.360 nan 0.000 0.455 259 N N -0.005 118.744 118.700 0.081 0.000 2.741 259 N HA -0.240 4.498 4.740 -0.002 0.000 0.251 259 N C -0.646 174.879 175.510 0.024 0.000 1.112 259 N CA 1.280 54.377 53.050 0.077 0.000 0.750 259 N CB -0.780 37.781 38.487 0.124 0.000 1.119 259 N HN 0.548 nan 8.380 nan 0.000 0.561 260 A N -0.768 122.050 122.820 -0.003 0.000 2.566 260 A HA 0.712 5.031 4.320 -0.002 0.000 0.297 260 A C -0.174 177.353 177.584 -0.095 0.000 1.059 260 A CA -0.159 51.814 52.037 -0.107 0.000 0.691 260 A CB 1.929 20.794 19.000 -0.226 0.000 1.282 260 A HN 0.457 nan 8.150 nan 0.000 0.401 261 V N -0.919 118.930 119.914 -0.108 0.000 3.126 261 V HA 1.094 5.213 4.120 -0.002 0.000 0.314 261 V C 0.211 176.231 176.094 -0.123 0.000 1.138 261 V CA 0.024 62.232 62.300 -0.154 0.000 1.034 261 V CB 1.328 33.142 31.823 -0.015 0.000 1.075 261 V HN 2.513 nan 8.190 nan 0.000 0.442 262 G N 0.348 109.065 108.800 -0.137 0.000 2.325 262 G HA2 0.659 4.618 3.960 -0.002 0.000 0.295 262 G HA3 0.659 4.618 3.960 -0.002 0.000 0.295 262 G C -1.575 173.395 174.900 0.116 0.000 1.274 262 G CA -0.029 45.047 45.100 -0.040 0.000 0.857 262 G HN 2.096 nan 8.290 nan 0.000 0.499 263 F N -1.878 118.103 119.950 0.053 0.000 2.711 263 F HA 0.848 5.374 4.527 -0.001 0.000 0.313 263 F C -1.148 174.706 175.800 0.090 0.000 1.141 263 F CA -1.535 56.520 58.000 0.092 0.000 0.941 263 F CB 1.597 40.666 39.000 0.115 0.000 1.349 263 F HN 0.497 nan 8.300 nan 0.000 0.464 264 V N 1.697 121.821 119.914 0.350 0.000 2.487 264 V HA 0.505 4.624 4.120 -0.002 0.000 0.298 264 V C -0.794 175.514 176.094 0.357 0.000 1.028 264 V CA -0.848 61.610 62.300 0.264 0.000 0.860 264 V CB 1.504 33.413 31.823 0.144 0.000 0.991 264 V HN 0.842 nan 8.190 nan 0.000 0.427 265 K N 7.036 127.668 120.400 0.387 0.000 2.358 265 K HA 0.579 4.898 4.320 -0.002 0.000 0.260 265 K C -2.796 173.916 176.600 0.187 0.000 0.956 265 K CA -1.964 54.459 56.287 0.227 0.000 0.834 265 K CB 2.546 35.116 32.500 0.117 0.000 1.102 265 K HN 0.411 nan 8.250 nan 0.000 0.431 266 P HA 0.092 nan 4.420 nan 0.000 0.279 266 P C -1.094 176.305 177.300 0.166 0.000 1.239 266 P CA -0.157 63.039 63.100 0.159 0.000 0.789 266 P CB 0.525 32.299 31.700 0.123 0.000 0.933 267 Y N 0.704 121.238 120.300 0.389 0.000 2.298 267 Y HA 0.375 4.924 4.550 -0.002 0.000 0.329 267 Y C 1.477 177.488 175.900 0.185 0.000 1.293 267 Y CA -0.670 57.611 58.100 0.302 0.000 1.388 267 Y CB 0.362 38.994 38.460 0.287 0.000 1.309 267 Y HN 0.420 nan 8.280 nan 0.000 0.544 268 A N 1.965 124.965 122.820 0.300 0.000 2.587 268 A HA 0.083 4.401 4.320 -0.002 0.000 0.235 268 A C 0.783 178.436 177.584 0.115 0.000 1.044 268 A CA 0.450 52.583 52.037 0.160 0.000 0.754 268 A CB -0.450 18.620 19.000 0.118 0.000 0.968 268 A HN 0.999 nan 8.150 nan 0.000 0.509 269 K N 0.554 120.964 120.400 0.018 0.000 3.553 269 K HA -0.276 4.043 4.320 -0.002 0.000 0.303 269 K C 0.403 176.787 176.600 -0.360 0.000 1.327 269 K CA 1.073 57.279 56.287 -0.135 0.000 0.983 269 K CB -1.731 30.729 32.500 -0.066 0.000 1.275 269 K HN 1.001 nan 8.250 nan 0.000 0.453 270 N N -1.189 117.433 118.700 -0.130 0.000 2.753 270 N HA -0.214 4.525 4.740 -0.002 0.000 0.251 270 N C 0.451 175.870 175.510 -0.151 0.000 1.097 270 N CA 1.229 54.227 53.050 -0.086 0.000 0.786 270 N CB -0.965 37.472 38.487 -0.083 0.000 1.137 270 N HN 0.433 nan 8.380 nan 0.000 0.566 271 H N -1.586 117.459 119.070 -0.042 0.000 2.428 271 H HA 0.062 4.617 4.556 -0.002 0.000 0.296 271 H C 0.136 175.170 175.328 -0.490 0.000 1.062 271 H CA 1.210 57.054 56.048 -0.340 0.000 1.350 271 H CB 0.104 29.531 29.762 -0.558 0.000 1.403 271 H HN 0.405 nan 8.280 nan 0.000 0.533 272 Y N -0.797 119.745 120.300 0.403 0.000 2.545 272 Y HA 0.458 5.007 4.550 -0.001 0.000 0.348 272 Y C 0.097 176.354 175.900 0.595 0.000 1.002 272 Y CA -0.846 57.535 58.100 0.469 0.000 1.039 272 Y CB 2.142 40.925 38.460 0.539 0.000 1.271 272 Y HN -0.230 nan 8.280 nan 0.000 0.467 273 S N 0.938 117.065 115.700 0.712 0.000 2.618 273 S HA 0.521 4.989 4.470 -0.002 0.000 0.277 273 S C -1.989 172.982 174.600 0.619 0.000 1.138 273 S CA -0.815 57.721 58.200 0.561 0.000 0.844 273 S CB 1.777 65.175 63.200 0.330 0.000 1.127 273 S HN 0.487 nan 8.310 nan 0.000 0.474 274 F N 2.307 122.464 119.950 0.346 0.000 2.411 274 F HA 0.631 5.156 4.527 -0.002 0.000 0.352 274 F C -0.731 175.211 175.800 0.237 0.000 1.123 274 F CA -0.474 57.761 58.000 0.393 0.000 1.044 274 F CB 0.691 39.992 39.000 0.502 0.000 1.135 274 F HN 0.255 nan 8.300 nan 0.000 0.461 275 V N 6.024 125.844 119.914 -0.156 0.000 2.394 275 V HA 0.722 4.841 4.120 -0.002 0.000 0.282 275 V C -0.089 175.799 176.094 -0.343 0.000 1.031 275 V CA -0.564 61.634 62.300 -0.171 0.000 0.881 275 V CB 1.062 32.836 31.823 -0.082 0.000 0.982 275 V HN 0.910 nan 8.190 nan 0.000 0.451 276 A N 6.666 129.240 122.820 -0.411 0.000 2.330 276 A HA 0.901 5.219 4.320 -0.002 0.000 0.313 276 A C -0.861 176.552 177.584 -0.285 0.000 1.124 276 A CA -0.482 51.331 52.037 -0.373 0.000 0.774 276 A CB 0.792 19.305 19.000 -0.810 0.000 1.198 276 A HN 0.761 nan 8.150 nan 0.000 0.465 277 I N 2.570 123.104 120.570 -0.061 0.000 2.447 277 I HA 0.322 4.491 4.170 -0.002 0.000 0.287 277 I C -1.098 174.990 176.117 -0.047 0.000 1.023 277 I CA -0.591 60.661 61.300 -0.079 0.000 1.083 277 I CB 2.030 40.004 38.000 -0.044 0.000 1.245 277 I HN 0.548 nan 8.210 nan 0.000 0.434 278 L N 9.570 130.739 121.223 -0.090 0.000 2.301 278 L HA 0.605 4.944 4.340 -0.002 0.000 0.278 278 L C -2.506 174.278 176.870 -0.143 0.000 1.022 278 L CA -1.638 53.179 54.840 -0.039 0.000 0.854 278 L CB 0.882 42.961 42.059 0.033 0.000 1.226 278 L HN 0.240 nan 8.230 nan 0.000 0.429 279 P HA 0.124 nan 4.420 nan 0.000 0.268 279 P C -1.164 176.094 177.300 -0.071 0.000 1.205 279 P CA -0.108 62.849 63.100 -0.238 0.000 0.771 279 P CB 0.437 32.006 31.700 -0.219 0.000 0.858 280 D N 0.882 121.261 120.400 -0.036 0.000 2.451 280 D HA 0.003 4.642 4.640 -0.002 0.000 0.259 280 D C 1.104 177.415 176.300 0.017 0.000 1.201 280 D CA -0.491 53.511 54.000 0.005 0.000 1.028 280 D CB 0.092 40.901 40.800 0.016 0.000 1.095 280 D HN 0.503 nan 8.370 nan 0.000 0.539 281 E N -0.750 119.463 120.200 0.023 0.000 2.333 281 E HA -0.210 4.139 4.350 -0.002 0.000 0.198 281 E C 0.564 177.179 176.600 0.025 0.000 1.007 281 E CA 0.734 57.149 56.400 0.024 0.000 0.845 281 E CB -0.403 29.310 29.700 0.022 0.000 0.766 281 E HN 0.285 nan 8.360 nan 0.000 0.507 282 N N 0.363 119.080 118.700 0.028 0.000 2.322 282 N HA 0.204 4.943 4.740 -0.002 0.000 0.194 282 N C -0.306 175.228 175.510 0.039 0.000 1.126 282 N CA 0.313 53.381 53.050 0.031 0.000 0.845 282 N CB 0.819 39.324 38.487 0.031 0.000 0.976 282 N HN 0.296 nan 8.380 nan 0.000 0.475 283 I N 0.011 120.608 120.570 0.045 0.000 2.827 283 I HA 0.145 4.314 4.170 -0.002 0.000 0.298 283 I C -0.426 175.724 176.117 0.056 0.000 1.235 283 I CA -0.647 60.691 61.300 0.063 0.000 1.021 283 I CB 1.903 39.969 38.000 0.109 0.000 1.259 283 I HN -0.081 nan 8.210 nan 0.000 0.427 284 S N 4.402 120.135 115.700 0.055 0.000 2.632 284 S HA 0.275 4.744 4.470 -0.002 0.000 0.267 284 S C 0.994 175.636 174.600 0.069 0.000 1.276 284 S CA -0.639 57.586 58.200 0.042 0.000 0.998 284 S CB 1.764 64.978 63.200 0.023 0.000 0.953 284 S HN 0.479 nan 8.310 nan 0.000 0.547 285 V N 1.914 121.854 119.914 0.042 0.000 2.332 285 V HA -0.188 3.931 4.120 -0.002 0.000 0.248 285 V C 2.344 178.480 176.094 0.069 0.000 1.055 285 V CA 2.236 64.569 62.300 0.056 0.000 1.038 285 V CB -1.158 30.666 31.823 0.001 0.000 0.651 285 V HN 0.814 nan 8.190 nan 0.000 0.450 286 N N -0.241 118.467 118.700 0.013 0.000 2.188 286 N HA -0.144 4.595 4.740 -0.002 0.000 0.184 286 N C 1.888 177.393 175.510 -0.008 0.000 1.018 286 N CA 1.282 54.318 53.050 -0.024 0.000 0.858 286 N CB -0.277 38.182 38.487 -0.046 0.000 0.989 286 N HN 0.532 nan 8.380 nan 0.000 0.426 287 E N 0.102 120.316 120.200 0.024 0.000 2.107 287 E HA -0.133 4.216 4.350 -0.002 0.000 0.191 287 E C 1.848 178.471 176.600 0.040 0.000 0.982 287 E CA 0.780 57.192 56.400 0.021 0.000 0.809 287 E CB -0.439 29.279 29.700 0.030 0.000 0.756 287 E HN 0.435 nan 8.360 nan 0.000 0.459 288 Y N 0.553 120.850 120.300 -0.005 0.000 2.128 288 Y HA -0.161 4.387 4.550 -0.002 0.000 0.284 288 Y C 1.939 177.850 175.900 0.018 0.000 1.154 288 Y CA 2.088 60.196 58.100 0.013 0.000 1.149 288 Y CB -0.209 38.267 38.460 0.027 0.000 0.976 288 Y HN 0.064 nan 8.280 nan 0.000 0.505 289 I N -0.351 120.243 120.570 0.040 0.000 2.361 289 I HA -0.313 3.856 4.170 -0.002 0.000 0.251 289 I C 2.617 178.655 176.117 -0.132 0.000 1.133 289 I CA 1.527 62.803 61.300 -0.040 0.000 1.413 289 I CB -0.514 37.448 38.000 -0.063 0.000 1.073 289 I HN 0.013 nan 8.210 nan 0.000 0.424 290 K N 0.653 120.984 120.400 -0.116 0.000 2.103 290 K HA -0.187 4.132 4.320 -0.002 0.000 0.207 290 K C 2.203 178.732 176.600 -0.120 0.000 1.048 290 K CA 1.959 58.181 56.287 -0.108 0.000 0.930 290 K CB -1.079 31.374 32.500 -0.078 0.000 0.716 290 K HN 0.710 nan 8.250 nan 0.000 0.444 291 T N -1.054 113.400 114.554 -0.167 0.000 3.035 291 T HA 0.133 4.482 4.350 -0.002 0.000 0.268 291 T C 0.992 175.583 174.700 -0.182 0.000 1.109 291 T CA 0.269 62.266 62.100 -0.173 0.000 1.119 291 T CB -0.505 68.242 68.868 -0.203 0.000 0.900 291 T HN 0.268 nan 8.240 nan 0.000 0.503 292 L N 2.784 123.881 121.223 -0.210 0.000 2.456 292 L HA 0.403 4.742 4.340 -0.002 0.000 0.272 292 L C 0.872 177.713 176.870 -0.048 0.000 1.189 292 L CA -0.229 54.536 54.840 -0.125 0.000 0.846 292 L CB 0.697 42.717 42.059 -0.066 0.000 1.111 292 L HN 0.424 nan 8.230 nan 0.000 0.475 293 T N -1.477 113.077 114.554 0.000 0.000 2.865 293 T HA 0.396 4.745 4.350 -0.002 0.000 0.294 293 T C 0.951 175.693 174.700 0.070 0.000 1.119 293 T CA -0.231 61.880 62.100 0.019 0.000 1.007 293 T CB 1.548 70.428 68.868 0.020 0.000 1.225 293 T HN 0.580 nan 8.240 nan 0.000 0.515 294 G N 0.197 109.036 108.800 0.065 0.000 2.476 294 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.218 294 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.218 294 G C 1.299 176.317 174.900 0.197 0.000 1.164 294 G CA 1.504 46.667 45.100 0.104 0.000 0.768 294 G HN 0.823 nan 8.290 nan 0.000 0.560 295 Q N 0.604 120.530 119.800 0.209 0.000 2.061 295 Q HA -0.074 4.265 4.340 -0.002 0.000 0.204 295 Q C 2.472 178.585 176.000 0.188 0.000 0.984 295 Q CA 1.970 57.928 55.803 0.259 0.000 0.846 295 Q CB -0.280 28.532 28.738 0.123 0.000 0.902 295 Q HN 0.492 nan 8.270 nan 0.000 0.421 296 K N -0.921 119.554 120.400 0.125 0.000 2.097 296 K HA -0.130 4.189 4.320 -0.002 0.000 0.206 296 K C 1.973 178.640 176.600 0.112 0.000 1.049 296 K CA 1.177 57.517 56.287 0.089 0.000 0.933 296 K CB -0.295 32.230 32.500 0.043 0.000 0.717 296 K HN 0.225 nan 8.250 nan 0.000 0.442 297 F N 1.947 121.900 119.950 0.006 0.000 2.113 297 F HA -0.191 4.336 4.527 -0.000 0.000 0.297 297 F C 1.910 177.706 175.800 -0.007 0.000 1.103 297 F CA 1.145 59.139 58.000 -0.010 0.000 1.248 297 F CB -0.038 38.937 39.000 -0.041 0.000 0.999 297 F HN -0.141 nan 8.300 nan 0.000 0.475 298 I N 0.547 121.143 120.570 0.042 0.000 2.226 298 I HA -0.277 3.891 4.170 -0.002 0.000 0.245 298 I C 1.966 178.041 176.117 -0.069 0.000 1.100 298 I CA 1.475 62.730 61.300 -0.075 0.000 1.374 298 I CB -1.497 36.445 38.000 -0.097 0.000 1.057 298 I HN 0.154 nan 8.210 nan 0.000 0.413 299 D N 1.019 121.432 120.400 0.022 0.000 2.144 299 D HA -0.142 4.496 4.640 -0.002 0.000 0.199 299 D C 2.211 178.488 176.300 -0.038 0.000 0.984 299 D CA 1.051 55.065 54.000 0.023 0.000 0.834 299 D CB -0.294 40.540 40.800 0.056 0.000 0.955 299 D HN 0.414 nan 8.370 nan 0.000 0.465 300 L N -1.188 119.984 121.223 -0.085 0.000 2.141 300 L HA 0.008 4.347 4.340 -0.002 0.000 0.209 300 L C 2.021 178.804 176.870 -0.145 0.000 1.094 300 L CA 1.341 56.120 54.840 -0.101 0.000 0.763 300 L CB -0.753 41.255 42.059 -0.084 0.000 0.908 300 L HN -0.059 nan 8.230 nan 0.000 0.437 301 I N -0.191 120.244 120.570 -0.225 0.000 2.277 301 I HA -0.151 4.018 4.170 -0.002 0.000 0.243 301 I C 2.556 178.622 176.117 -0.085 0.000 1.094 301 I CA 1.125 62.313 61.300 -0.188 0.000 1.393 301 I CB -0.361 37.477 38.000 -0.270 0.000 1.078 301 I HN 0.208 nan 8.210 nan 0.000 0.417 302 K N 0.868 121.230 120.400 -0.064 0.000 2.103 302 K HA -0.161 4.158 4.320 -0.002 0.000 0.207 302 K C 1.317 177.916 176.600 -0.002 0.000 1.048 302 K CA 1.676 57.955 56.287 -0.013 0.000 0.930 302 K CB -0.331 32.177 32.500 0.014 0.000 0.716 302 K HN 0.435 nan 8.250 nan 0.000 0.444 303 N N 0.269 118.962 118.700 -0.012 0.000 2.336 303 N HA 0.074 4.813 4.740 -0.002 0.000 0.189 303 N C -0.385 175.126 175.510 0.000 0.000 1.113 303 N CA -0.506 52.544 53.050 0.000 0.000 0.858 303 N CB 0.479 38.966 38.487 -0.000 0.000 0.970 303 N HN 0.100 nan 8.380 nan 0.000 0.471 304 A N 1.190 124.006 122.820 -0.008 0.000 2.546 304 A HA 0.063 4.382 4.320 -0.002 0.000 0.243 304 A C 0.375 177.990 177.584 0.051 0.000 1.063 304 A CA 0.042 52.084 52.037 0.010 0.000 0.757 304 A CB 0.243 19.250 19.000 0.012 0.000 0.991 304 A HN 0.022 nan 8.150 nan 0.000 0.503 305 K N 2.280 122.735 120.400 0.092 0.000 2.205 305 K HA 0.353 4.672 4.320 -0.002 0.000 0.279 305 K C -0.108 176.561 176.600 0.115 0.000 1.027 305 K CA -0.245 56.109 56.287 0.111 0.000 0.932 305 K CB 1.160 33.752 32.500 0.155 0.000 1.032 305 K HN 0.561 nan 8.250 nan 0.000 0.466 306 I N 2.835 123.451 120.570 0.076 0.000 2.389 306 I HA 0.177 4.345 4.170 -0.002 0.000 0.295 306 I C 0.684 176.830 176.117 0.049 0.000 1.117 306 I CA 0.445 61.781 61.300 0.060 0.000 1.317 306 I CB 0.350 38.375 38.000 0.041 0.000 1.431 306 I HN 0.574 nan 8.210 nan 0.000 0.521 307 T N 5.956 120.539 114.554 0.049 0.000 2.977 307 T HA 0.319 4.668 4.350 -0.002 0.000 0.345 307 T C -1.209 173.483 174.700 -0.013 0.000 1.562 307 T CA -0.657 61.449 62.100 0.011 0.000 1.090 307 T CB 1.170 70.039 68.868 0.001 0.000 1.383 307 T HN 0.270 nan 8.240 nan 0.000 0.484 308 L N 5.199 126.393 121.223 -0.048 0.000 2.410 308 L HA 0.686 5.025 4.340 -0.002 0.000 0.273 308 L C -0.304 176.500 176.870 -0.111 0.000 1.144 308 L CA 0.298 55.098 54.840 -0.067 0.000 0.863 308 L CB 0.584 42.603 42.059 -0.066 0.000 1.140 308 L HN 0.570 nan 8.230 nan 0.000 0.463 309 V N 2.908 122.761 119.914 -0.102 0.000 2.709 309 V HA 0.604 4.723 4.120 -0.002 0.000 0.308 309 V C -0.306 175.707 176.094 -0.135 0.000 1.062 309 V CA -1.074 61.149 62.300 -0.129 0.000 0.901 309 V CB 1.630 33.419 31.823 -0.057 0.000 1.003 309 V HN 0.809 nan 8.190 nan 0.000 0.425 310 R N 3.123 123.548 120.500 -0.124 0.000 2.220 310 R HA 0.733 5.072 4.340 -0.002 0.000 0.340 310 R C -0.014 176.202 176.300 -0.140 0.000 1.076 310 R CA 0.297 56.325 56.100 -0.120 0.000 0.920 310 R CB 0.545 30.794 30.300 -0.085 0.000 1.062 310 R HN 1.165 nan 8.270 nan 0.000 0.469 311 A N 2.828 125.496 122.820 -0.252 0.000 2.325 311 A HA 0.517 4.836 4.320 -0.002 0.000 0.333 311 A C -0.819 176.636 177.584 -0.214 0.000 1.155 311 A CA -0.561 51.223 52.037 -0.422 0.000 0.814 311 A CB 1.808 20.108 19.000 -1.166 0.000 1.206 311 A HN 0.618 nan 8.150 nan 0.000 0.482 312 S N 1.475 117.133 115.700 -0.070 0.000 2.614 312 S HA 0.659 5.128 4.470 -0.002 0.000 0.288 312 S C -1.409 173.279 174.600 0.147 0.000 1.137 312 S CA -0.444 57.809 58.200 0.088 0.000 0.992 312 S CB 0.522 63.837 63.200 0.191 0.000 1.026 312 S HN 0.794 nan 8.310 nan 0.000 0.486 313 L N 6.620 127.867 121.223 0.041 0.000 2.409 313 L HA 0.650 4.989 4.340 -0.002 0.000 0.272 313 L C -2.388 174.323 176.870 -0.265 0.000 0.980 313 L CA -2.240 52.571 54.840 -0.049 0.000 0.826 313 L CB 2.667 44.689 42.059 -0.061 0.000 1.268 313 L HN 0.500 nan 8.230 nan 0.000 0.407 314 P HA 0.121 nan 4.420 nan 0.000 0.274 314 P C -1.325 175.794 177.300 -0.300 0.000 1.231 314 P CA -0.432 62.143 63.100 -0.876 0.000 0.790 314 P CB 0.770 31.839 31.700 -1.052 0.000 0.951 315 K N 2.289 122.485 120.400 -0.340 0.000 2.412 315 K HA 0.284 4.602 4.320 -0.002 0.000 0.281 315 K C 0.082 176.649 176.600 -0.056 0.000 1.027 315 K CA 0.474 56.634 56.287 -0.212 0.000 0.989 315 K CB -0.175 32.209 32.500 -0.193 0.000 0.935 315 K HN 0.502 nan 8.250 nan 0.000 0.475 316 F N -0.307 119.553 119.950 -0.149 0.000 2.631 316 F HA 0.600 5.125 4.527 -0.002 0.000 0.308 316 F C -1.186 174.551 175.800 -0.105 0.000 1.097 316 F CA -1.221 56.724 58.000 -0.092 0.000 0.952 316 F CB 1.690 40.675 39.000 -0.026 0.000 1.307 316 F HN 0.271 nan 8.300 nan 0.000 0.450 317 K N 2.848 123.326 120.400 0.130 0.000 2.565 317 K HA 0.558 4.877 4.320 -0.002 0.000 0.251 317 K C -2.258 174.423 176.600 0.135 0.000 0.956 317 K CA -0.651 55.589 56.287 -0.078 0.000 0.809 317 K CB 2.425 34.873 32.500 -0.087 0.000 1.267 317 K HN 0.952 nan 8.250 nan 0.000 0.438 318 Y N -0.453 119.790 120.300 -0.094 0.000 2.713 318 Y HA 0.483 5.032 4.550 -0.003 0.000 0.335 318 Y C -1.524 174.400 175.900 0.040 0.000 1.222 318 Y CA -1.117 56.997 58.100 0.024 0.000 1.061 318 Y CB 1.079 39.585 38.460 0.077 0.000 1.314 318 Y HN 0.477 nan 8.280 nan 0.000 0.453 319 E N 0.593 121.013 120.200 0.367 0.000 2.263 319 E HA 0.528 4.877 4.350 -0.002 0.000 0.264 319 E C -2.197 174.706 176.600 0.504 0.000 0.923 319 E CA -1.186 55.427 56.400 0.356 0.000 0.802 319 E CB 3.033 32.922 29.700 0.315 0.000 1.228 319 E HN 0.584 nan 8.360 nan 0.000 0.417 320 Y N 0.524 120.975 120.300 0.251 0.000 2.479 320 Y HA 0.329 4.880 4.550 0.001 0.000 0.338 320 Y C -1.388 174.604 175.900 0.153 0.000 1.055 320 Y CA -0.626 57.608 58.100 0.223 0.000 1.023 320 Y CB 2.042 40.677 38.460 0.292 0.000 1.287 320 Y HN 0.531 nan 8.280 nan 0.000 0.447 321 T N 4.833 119.171 114.554 -0.360 0.000 2.879 321 T HA 0.744 5.093 4.350 -0.002 0.000 0.290 321 T C -1.231 173.169 174.700 -0.500 0.000 0.993 321 T CA -0.579 61.345 62.100 -0.293 0.000 0.975 321 T CB 1.484 70.267 68.868 -0.141 0.000 0.981 321 T HN 0.706 nan 8.240 nan 0.000 0.439 322 I N 1.420 121.826 120.570 -0.274 0.000 2.656 322 I HA 0.524 4.693 4.170 -0.002 0.000 0.292 322 I C -0.925 175.164 176.117 -0.047 0.000 1.144 322 I CA -1.021 60.159 61.300 -0.200 0.000 1.038 322 I CB 2.196 40.098 38.000 -0.163 0.000 1.244 322 I HN 0.715 nan 8.210 nan 0.000 0.420 323 K N 6.828 127.196 120.400 -0.053 0.000 2.258 323 K HA 0.368 4.687 4.320 -0.002 0.000 0.284 323 K C 0.121 176.706 176.600 -0.025 0.000 1.051 323 K CA -0.351 55.921 56.287 -0.024 0.000 0.923 323 K CB 1.059 33.535 32.500 -0.040 0.000 1.046 323 K HN 0.733 nan 8.250 nan 0.000 0.474 324 M N 3.235 122.838 119.600 0.005 0.000 2.428 324 M HA 0.007 4.485 4.480 -0.002 0.000 0.239 324 M C 0.655 176.934 176.300 -0.036 0.000 1.121 324 M CA -0.039 55.260 55.300 -0.002 0.000 1.019 324 M CB 0.092 32.712 32.600 0.034 0.000 1.485 324 M HN 0.635 nan 8.290 nan 0.000 0.484 325 N N 1.523 120.150 118.700 -0.122 0.000 2.021 325 N HA -0.211 4.528 4.740 -0.002 0.000 0.198 325 N C 1.358 176.621 175.510 -0.412 0.000 1.041 325 N CA 1.695 54.477 53.050 -0.446 0.000 0.862 325 N CB -0.183 37.991 38.487 -0.522 0.000 1.048 325 N HN 0.411 nan 8.380 nan 0.000 0.427 326 E N -0.580 119.473 120.200 -0.245 0.000 2.077 326 E HA -0.115 4.234 4.350 -0.002 0.000 0.193 326 E C 1.768 178.302 176.600 -0.110 0.000 0.989 326 E CA 1.375 57.672 56.400 -0.171 0.000 0.800 326 E CB -0.152 29.476 29.700 -0.121 0.000 0.746 326 E HN 0.376 nan 8.360 nan 0.000 0.452 327 T N 1.621 116.122 114.554 -0.088 0.000 2.684 327 T HA -0.145 4.204 4.350 -0.002 0.000 0.267 327 T C 1.964 176.653 174.700 -0.019 0.000 1.036 327 T CA 0.912 62.974 62.100 -0.063 0.000 1.148 327 T CB -0.204 68.619 68.868 -0.074 0.000 0.863 327 T HN 0.088 nan 8.240 nan 0.000 0.436 328 L N 0.536 121.773 121.223 0.024 0.000 2.093 328 L HA -0.074 4.265 4.340 -0.002 0.000 0.208 328 L C 2.692 179.656 176.870 0.156 0.000 1.085 328 L CA 1.330 56.258 54.840 0.147 0.000 0.755 328 L CB -0.525 41.725 42.059 0.318 0.000 0.904 328 L HN 0.322 nan 8.230 nan 0.000 0.435 329 E N -0.260 119.976 120.200 0.060 0.000 2.153 329 E HA -0.191 4.157 4.350 -0.002 0.000 0.194 329 E C 2.278 178.902 176.600 0.040 0.000 0.988 329 E CA 1.427 57.862 56.400 0.059 0.000 0.811 329 E CB -0.029 29.640 29.700 -0.052 0.000 0.746 329 E HN 0.512 nan 8.360 nan 0.000 0.466 330 S N 0.502 116.207 115.700 0.009 0.000 2.453 330 S HA -0.029 4.440 4.470 -0.002 0.000 0.231 330 S C 1.836 176.448 174.600 0.019 0.000 1.005 330 S CA 0.437 58.638 58.200 0.001 0.000 0.949 330 S CB -0.164 63.021 63.200 -0.025 0.000 0.774 330 S HN 0.179 nan 8.310 nan 0.000 0.510 331 L N 0.820 122.069 121.223 0.044 0.000 2.599 331 L HA 0.331 4.669 4.340 -0.002 0.000 0.230 331 L C 1.916 178.833 176.870 0.078 0.000 1.141 331 L CA 0.467 55.346 54.840 0.064 0.000 0.877 331 L CB -0.390 41.727 42.059 0.097 0.000 1.009 331 L HN 0.645 nan 8.230 nan 0.000 0.447 332 G N -0.015 108.832 108.800 0.078 0.000 2.201 332 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.212 332 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.212 332 G C 0.368 175.329 174.900 0.101 0.000 0.994 332 G CA -0.069 45.076 45.100 0.074 0.000 0.644 332 G HN 0.230 nan 8.290 nan 0.000 0.508 333 M N 3.286 122.977 119.600 0.151 0.000 2.725 333 M HA 0.432 4.911 4.480 -0.002 0.000 0.322 333 M C 1.549 178.040 176.300 0.318 0.000 1.393 333 M CA 0.954 56.374 55.300 0.200 0.000 1.452 333 M CB 0.128 32.873 32.600 0.241 0.000 1.242 333 M HN 0.379 nan 8.290 nan 0.000 0.487 334 T N -1.164 113.525 114.554 0.225 0.000 3.098 334 T HA 0.116 4.465 4.350 -0.002 0.000 0.246 334 T C 1.083 175.921 174.700 0.230 0.000 0.983 334 T CA 0.285 62.543 62.100 0.264 0.000 1.094 334 T CB -0.072 68.878 68.868 0.137 0.000 1.035 334 T HN 0.463 nan 8.240 nan 0.000 0.456 335 D N 2.553 123.015 120.400 0.103 0.000 2.158 335 D HA 0.036 4.675 4.640 -0.002 0.000 0.197 335 D C 2.319 178.641 176.300 0.036 0.000 0.995 335 D CA 1.565 55.590 54.000 0.041 0.000 0.846 335 D CB -0.591 40.193 40.800 -0.027 0.000 0.941 335 D HN 0.577 nan 8.370 nan 0.000 0.456 336 A N -0.356 122.454 122.820 -0.017 0.000 2.024 336 A HA -0.160 4.159 4.320 -0.002 0.000 0.220 336 A C 1.718 179.298 177.584 -0.007 0.000 1.164 336 A CA 1.014 53.038 52.037 -0.022 0.000 0.643 336 A CB -0.836 18.079 19.000 -0.142 0.000 0.806 336 A HN 0.271 nan 8.150 nan 0.000 0.451 337 F N -0.638 119.443 119.950 0.218 0.000 2.776 337 F HA 0.304 4.833 4.527 0.003 0.000 0.300 337 F C 0.316 176.204 175.800 0.148 0.000 1.116 337 F CA -0.013 58.119 58.000 0.219 0.000 1.375 337 F CB 0.079 39.164 39.000 0.141 0.000 1.109 337 F HN -0.046 nan 8.300 nan 0.000 0.585 338 L N 2.791 124.127 121.223 0.190 0.000 2.257 338 L HA 0.252 4.591 4.340 -0.002 0.000 0.290 338 L C -1.315 175.458 176.870 -0.162 0.000 1.044 338 L CA -1.890 52.950 54.840 -0.001 0.000 0.810 338 L CB 1.018 43.088 42.059 0.019 0.000 1.193 338 L HN -0.222 nan 8.230 nan 0.000 0.425 339 P HA -0.180 nan 4.420 nan 0.000 0.216 339 P C 0.925 178.106 177.300 -0.199 0.000 1.150 339 P CA 1.927 64.625 63.100 -0.670 0.000 0.837 339 P CB 0.128 31.331 31.700 -0.828 0.000 0.786 340 D N -0.624 119.692 120.400 -0.140 0.000 2.348 340 D HA -0.012 4.626 4.640 -0.002 0.000 0.211 340 D C 1.912 178.190 176.300 -0.037 0.000 0.998 340 D CA 0.588 54.550 54.000 -0.065 0.000 0.873 340 D CB -0.302 40.464 40.800 -0.056 0.000 0.925 340 D HN 0.081 nan 8.370 nan 0.000 0.524 341 K N -0.992 119.388 120.400 -0.034 0.000 2.387 341 K HA 0.616 4.935 4.320 -0.002 0.000 0.197 341 K C 1.351 177.934 176.600 -0.028 0.000 1.127 341 K CA 0.345 56.617 56.287 -0.024 0.000 0.950 341 K CB 0.920 33.410 32.500 -0.016 0.000 1.017 341 K HN 0.680 nan 8.250 nan 0.000 0.519 342 A N 2.212 125.034 122.820 0.003 0.000 2.540 342 A HA 0.161 4.480 4.320 -0.002 0.000 0.239 342 A C -0.132 177.417 177.584 -0.059 0.000 1.061 342 A CA 0.462 52.497 52.037 -0.004 0.000 0.758 342 A CB -0.076 19.056 19.000 0.220 0.000 0.991 342 A HN 0.290 nan 8.150 nan 0.000 0.502 343 D N 2.309 122.548 120.400 -0.268 0.000 2.438 343 D HA 0.410 5.049 4.640 -0.002 0.000 0.257 343 D C -1.170 174.864 176.300 -0.444 0.000 1.148 343 D CA -0.170 53.687 54.000 -0.238 0.000 0.902 343 D CB 0.046 40.730 40.800 -0.193 0.000 1.062 343 D HN 0.337 nan 8.370 nan 0.000 0.518 344 F N 1.549 121.482 119.950 -0.028 0.000 2.928 344 F HA 0.073 4.598 4.527 -0.004 0.000 0.337 344 F C 2.121 177.885 175.800 -0.060 0.000 1.259 344 F CA -0.363 57.600 58.000 -0.061 0.000 1.267 344 F CB 0.567 39.517 39.000 -0.083 0.000 0.986 344 F HN 0.226 nan 8.300 nan 0.000 0.507 345 S N -0.905 114.823 115.700 0.047 0.000 2.423 345 S HA -0.165 4.304 4.470 -0.002 0.000 0.231 345 S C 1.777 176.376 174.600 -0.003 0.000 1.014 345 S CA 0.810 59.022 58.200 0.020 0.000 0.965 345 S CB -0.198 62.997 63.200 -0.008 0.000 0.785 345 S HN 0.441 nan 8.310 nan 0.000 0.495 346 K N 0.812 121.210 120.400 -0.003 0.000 2.366 346 K HA 0.245 4.564 4.320 -0.002 0.000 0.198 346 K C 1.754 178.307 176.600 -0.079 0.000 1.044 346 K CA 0.414 56.697 56.287 -0.006 0.000 0.973 346 K CB -0.325 32.194 32.500 0.032 0.000 0.767 346 K HN 0.376 nan 8.250 nan 0.000 0.475 347 L N -0.011 121.106 121.223 -0.176 0.000 2.093 347 L HA -0.109 4.230 4.340 -0.002 0.000 0.208 347 L C 1.229 178.006 176.870 -0.155 0.000 1.085 347 L CA 1.022 55.585 54.840 -0.462 0.000 0.755 347 L CB -0.254 41.620 42.059 -0.309 0.000 0.904 347 L HN 0.380 nan 8.230 nan 0.000 0.435 348 G N -0.735 108.010 108.800 -0.092 0.000 2.340 348 G HA2 -0.012 3.947 3.960 -0.002 0.000 0.282 348 G HA3 -0.012 3.947 3.960 -0.002 0.000 0.282 348 G C -1.597 173.089 174.900 -0.357 0.000 1.312 348 G CA -0.706 44.191 45.100 -0.339 0.000 0.942 348 G HN -0.066 nan 8.290 nan 0.000 0.495 349 K N 0.158 120.184 120.400 -0.624 0.000 2.307 349 K HA 0.642 4.961 4.320 -0.002 0.000 0.263 349 K C -0.205 176.187 176.600 -0.346 0.000 0.973 349 K CA -0.277 55.803 56.287 -0.344 0.000 0.846 349 K CB 1.446 33.803 32.500 -0.239 0.000 1.100 349 K HN 0.692 nan 8.250 nan 0.000 0.438 350 S N 3.037 118.755 115.700 0.029 0.000 2.525 350 S HA 0.147 4.616 4.470 -0.002 0.000 0.278 350 S C 0.205 174.838 174.600 0.056 0.000 1.234 350 S CA -0.632 57.680 58.200 0.187 0.000 1.058 350 S CB 0.970 64.327 63.200 0.262 0.000 0.983 350 S HN 0.670 nan 8.310 nan 0.000 0.495 351 D N 3.118 123.543 120.400 0.042 0.000 2.363 351 D HA 0.078 4.717 4.640 -0.002 0.000 0.220 351 D C 1.107 177.421 176.300 0.024 0.000 0.994 351 D CA 0.818 54.827 54.000 0.016 0.000 0.890 351 D CB -0.010 40.793 40.800 0.006 0.000 0.906 351 D HN 0.622 nan 8.370 nan 0.000 0.530 352 I N -0.589 120.004 120.570 0.038 0.000 3.736 352 I HA 0.610 4.779 4.170 -0.002 0.000 0.338 352 I C 1.193 177.341 176.117 0.052 0.000 1.558 352 I CA 0.286 61.607 61.300 0.036 0.000 1.147 352 I CB -0.374 37.641 38.000 0.024 0.000 1.275 352 I HN 0.081 nan 8.210 nan 0.000 0.454 353 G N 0.564 109.397 108.800 0.054 0.000 2.582 353 G HA2 -0.114 3.845 3.960 -0.002 0.000 0.222 353 G HA3 -0.114 3.845 3.960 -0.002 0.000 0.222 353 G C -0.479 174.475 174.900 0.090 0.000 1.311 353 G CA -0.265 44.874 45.100 0.066 0.000 0.915 353 G HN 0.784 nan 8.290 nan 0.000 0.528 354 N N 0.159 118.923 118.700 0.106 0.000 2.513 354 N HA 0.464 5.203 4.740 -0.002 0.000 0.268 354 N C 0.659 176.290 175.510 0.202 0.000 1.180 354 N CA -0.192 52.939 53.050 0.135 0.000 0.948 354 N CB 0.654 39.211 38.487 0.116 0.000 1.083 354 N HN 0.564 nan 8.380 nan 0.000 0.455 355 L N 2.754 124.089 121.223 0.187 0.000 2.371 355 L HA 0.337 4.676 4.340 -0.002 0.000 0.272 355 L C -0.341 176.714 176.870 0.309 0.000 1.124 355 L CA -0.554 54.367 54.840 0.136 0.000 0.816 355 L CB 0.117 42.184 42.059 0.013 0.000 1.129 355 L HN 0.645 nan 8.230 nan 0.000 0.448 356 Y N 0.673 121.003 120.300 0.050 0.000 2.597 356 Y HA 0.590 5.136 4.550 -0.007 0.000 0.340 356 Y C -0.789 175.079 175.900 -0.054 0.000 1.097 356 Y CA -1.368 56.790 58.100 0.097 0.000 1.037 356 Y CB 0.866 39.398 38.460 0.120 0.000 1.305 356 Y HN 0.270 nan 8.280 nan 0.000 0.463 357 I N 3.332 123.890 120.570 -0.020 0.000 2.416 357 I HA 0.117 4.285 4.170 -0.002 0.000 0.288 357 I C 0.940 177.134 176.117 0.129 0.000 1.051 357 I CA 0.264 61.484 61.300 -0.133 0.000 1.375 357 I CB 1.530 39.356 38.000 -0.289 0.000 1.407 357 I HN 0.940 nan 8.210 nan 0.000 0.516 358 S N 4.856 120.557 115.700 0.002 0.000 2.341 358 S HA 0.140 4.609 4.470 -0.002 0.000 0.216 358 S C 0.515 175.245 174.600 0.217 0.000 1.034 358 S CA 0.207 58.482 58.200 0.125 0.000 0.964 358 S CB 0.060 63.258 63.200 -0.004 0.000 0.882 358 S HN 0.685 nan 8.310 nan 0.000 0.469 359 E N 0.002 120.293 120.200 0.151 0.000 2.331 359 E HA 0.579 4.928 4.350 -0.002 0.000 0.275 359 E C -1.981 174.711 176.600 0.154 0.000 0.895 359 E CA -0.726 55.764 56.400 0.151 0.000 0.753 359 E CB 2.791 32.526 29.700 0.058 0.000 1.216 359 E HN 0.074 nan 8.360 nan 0.000 0.434 360 V N 3.284 123.316 119.914 0.195 0.000 2.328 360 V HA 0.306 4.425 4.120 -0.002 0.000 0.278 360 V C -0.635 175.522 176.094 0.106 0.000 1.021 360 V CA -0.606 61.790 62.300 0.161 0.000 0.838 360 V CB 1.044 33.008 31.823 0.235 0.000 0.999 360 V HN 0.449 nan 8.190 nan 0.000 0.447 361 L N 4.785 126.056 121.223 0.080 0.000 2.329 361 L HA 0.605 4.944 4.340 -0.002 0.000 0.279 361 L C -0.499 176.455 176.870 0.139 0.000 1.014 361 L CA -0.022 54.858 54.840 0.066 0.000 0.814 361 L CB 1.509 43.567 42.059 -0.002 0.000 1.257 361 L HN 0.684 nan 8.230 nan 0.000 0.424 362 H N 4.594 123.672 119.070 0.013 0.000 2.609 362 H HA 0.465 5.019 4.556 -0.003 0.000 0.344 362 H C -1.279 174.074 175.328 0.041 0.000 1.040 362 H CA -0.786 55.291 56.048 0.047 0.000 1.216 362 H CB 1.480 31.282 29.762 0.068 0.000 1.529 362 H HN 0.592 nan 8.280 nan 0.000 0.519 363 K N 3.323 123.603 120.400 -0.201 0.000 2.397 363 K HA 0.318 4.637 4.320 -0.002 0.000 0.253 363 K C -0.805 175.736 176.600 -0.099 0.000 0.932 363 K CA -0.749 55.483 56.287 -0.091 0.000 0.795 363 K CB 2.353 34.833 32.500 -0.033 0.000 1.159 363 K HN 0.682 nan 8.250 nan 0.000 0.424 364 T N -1.025 113.580 114.554 0.085 0.000 2.883 364 T HA 0.708 5.057 4.350 -0.002 0.000 0.296 364 T C -1.081 173.784 174.700 0.275 0.000 1.117 364 T CA -0.847 61.374 62.100 0.202 0.000 1.006 364 T CB 1.252 70.305 68.868 0.308 0.000 1.191 364 T HN 0.482 nan 8.240 nan 0.000 0.508 365 F N 0.807 120.790 119.950 0.055 0.000 2.608 365 F HA 0.813 5.338 4.527 -0.003 0.000 0.309 365 F C -2.034 173.664 175.800 -0.171 0.000 1.103 365 F CA -1.201 56.767 58.000 -0.053 0.000 0.954 365 F CB 1.577 40.553 39.000 -0.040 0.000 1.267 365 F HN 0.902 nan 8.300 nan 0.000 0.444 366 I N 3.804 123.634 120.570 -1.232 0.000 2.722 366 I HA 0.605 4.773 4.170 -0.002 0.000 0.295 366 I C -1.713 173.654 176.117 -1.251 0.000 1.161 366 I CA -0.243 60.440 61.300 -1.028 0.000 1.032 366 I CB 2.137 39.785 38.000 -0.587 0.000 1.244 366 I HN 0.608 nan 8.210 nan 0.000 0.421 367 S N 5.649 120.860 115.700 -0.816 0.000 2.672 367 S HA 0.653 5.122 4.470 -0.002 0.000 0.291 367 S C -1.489 172.797 174.600 -0.523 0.000 1.145 367 S CA -0.445 57.403 58.200 -0.588 0.000 1.013 367 S CB 1.374 64.410 63.200 -0.273 0.000 1.017 367 S HN 0.378 nan 8.310 nan 0.000 0.487 368 V N 5.734 125.218 119.914 -0.717 0.000 2.417 368 V HA 0.583 4.702 4.120 -0.002 0.000 0.291 368 V C -0.394 175.497 176.094 -0.338 0.000 1.024 368 V CA -0.459 61.483 62.300 -0.596 0.000 0.861 368 V CB 1.497 32.704 31.823 -1.027 0.000 0.985 368 V HN 0.997 nan 8.190 nan 0.000 0.436 369 D N 3.049 123.382 120.400 -0.112 0.000 2.958 369 D HA 0.241 4.879 4.640 -0.002 0.000 0.306 369 D C 0.930 177.348 176.300 0.197 0.000 1.226 369 D CA -0.400 53.584 54.000 -0.028 0.000 1.032 369 D CB 0.440 41.210 40.800 -0.050 0.000 1.400 369 D HN 0.324 nan 8.370 nan 0.000 0.587 370 E N -0.176 120.116 120.200 0.153 0.000 2.204 370 E HA -0.110 4.239 4.350 -0.002 0.000 0.194 370 E C 1.699 178.590 176.600 0.484 0.000 0.989 370 E CA 0.765 57.352 56.400 0.313 0.000 0.824 370 E CB -0.305 29.490 29.700 0.159 0.000 0.756 370 E HN 0.401 nan 8.360 nan 0.000 0.477 371 L N -0.050 121.338 121.223 0.275 0.000 2.202 371 L HA 0.280 4.619 4.340 -0.002 0.000 0.205 371 L C 1.093 177.969 176.870 0.010 0.000 1.083 371 L CA 1.662 56.606 54.840 0.174 0.000 0.790 371 L CB 0.233 42.318 42.059 0.044 0.000 0.942 371 L HN 0.334 nan 8.230 nan 0.000 0.452 372 G N -2.257 106.399 108.800 -0.240 0.000 2.566 372 G HA2 0.296 4.255 3.960 -0.002 0.000 0.138 372 G HA3 0.296 4.255 3.960 -0.002 0.000 0.138 372 G C -1.188 173.336 174.900 -0.626 0.000 1.133 372 G CA 0.090 44.636 45.100 -0.924 0.000 1.037 372 G HN -0.036 nan 8.290 nan 0.000 0.491 373 T N 0.904 115.169 114.554 -0.481 0.000 2.952 373 T HA 0.628 4.977 4.350 -0.002 0.000 0.305 373 T C -1.071 173.483 174.700 -0.243 0.000 1.064 373 T CA -0.583 61.341 62.100 -0.293 0.000 1.008 373 T CB 2.032 70.839 68.868 -0.102 0.000 1.078 373 T HN 0.514 nan 8.240 nan 0.000 0.459 374 K N 1.486 121.777 120.400 -0.183 0.000 2.345 374 K HA 0.841 5.160 4.320 -0.002 0.000 0.255 374 K C -0.985 175.554 176.600 -0.103 0.000 0.934 374 K CA -0.814 55.411 56.287 -0.104 0.000 0.801 374 K CB 2.233 34.716 32.500 -0.028 0.000 1.137 374 K HN 0.696 nan 8.250 nan 0.000 0.424 375 A N 1.522 124.283 122.820 -0.098 0.000 2.486 375 A HA 0.853 5.172 4.320 -0.002 0.000 0.300 375 A C -0.883 176.612 177.584 -0.149 0.000 1.048 375 A CA -0.711 51.084 52.037 -0.404 0.000 0.696 375 A CB 1.940 20.199 19.000 -1.235 0.000 1.278 375 A HN 0.737 nan 8.150 nan 0.000 0.405 376 G N -0.510 108.339 108.800 0.081 0.000 2.612 376 G HA2 0.861 4.820 3.960 -0.002 0.000 0.298 376 G HA3 0.861 4.820 3.960 -0.002 0.000 0.298 376 G C -0.842 174.330 174.900 0.453 0.000 1.336 376 G CA 0.071 45.364 45.100 0.322 0.000 0.953 376 G HN 1.903 nan 8.290 nan 0.000 0.482 377 A N 0.197 123.227 122.820 0.351 0.000 2.549 377 A HA 0.835 5.154 4.320 -0.002 0.000 0.297 377 A C -1.388 176.236 177.584 0.067 0.000 1.061 377 A CA -0.561 51.568 52.037 0.154 0.000 0.690 377 A CB 2.054 21.099 19.000 0.074 0.000 1.287 377 A HN 1.368 nan 8.150 nan 0.000 0.402 378 V N 1.371 121.265 119.914 -0.032 0.000 2.709 378 V HA 0.756 4.875 4.120 -0.002 0.000 0.308 378 V C -0.208 175.900 176.094 0.023 0.000 1.062 378 V CA -0.252 62.074 62.300 0.043 0.000 0.901 378 V CB 2.301 34.160 31.823 0.060 0.000 1.003 378 V HN 1.161 nan 8.190 nan 0.000 0.425 379 T N 0.284 114.931 114.554 0.155 0.000 2.809 379 T HA 0.721 5.070 4.350 -0.002 0.000 0.284 379 T C -0.329 174.461 174.700 0.149 0.000 0.992 379 T CA -0.633 61.598 62.100 0.219 0.000 0.957 379 T CB 1.476 70.525 68.868 0.303 0.000 0.942 379 T HN 0.790 nan 8.240 nan 0.000 0.439 380 S N 1.631 117.387 115.700 0.094 0.000 2.532 380 S HA 0.806 5.275 4.470 -0.002 0.000 0.301 380 S C -0.658 173.963 174.600 0.035 0.000 1.083 380 S CA -0.847 57.373 58.200 0.032 0.000 1.025 380 S CB 1.603 64.756 63.200 -0.079 0.000 1.056 380 S HN 0.700 nan 8.310 nan 0.000 0.494 381 V N 2.383 122.315 119.914 0.030 0.000 2.487 381 V HA 0.507 4.626 4.120 -0.002 0.000 0.298 381 V C -0.143 175.967 176.094 0.025 0.000 1.028 381 V CA -0.336 61.977 62.300 0.023 0.000 0.860 381 V CB 1.065 32.890 31.823 0.003 0.000 0.991 381 V HN 1.110 nan 8.190 nan 0.000 0.427 382 D N 2.399 122.803 120.400 0.008 0.000 2.876 382 D HA -0.162 4.477 4.640 -0.002 0.000 0.196 382 D C 0.016 176.344 176.300 0.047 0.000 1.014 382 D CA 0.962 54.989 54.000 0.046 0.000 1.012 382 D CB -0.567 40.278 40.800 0.076 0.000 1.080 382 D HN 0.537 nan 8.370 nan 0.000 0.438 383 I N 1.565 122.026 120.570 -0.181 0.000 2.312 383 I HA 0.126 4.295 4.170 -0.002 0.000 0.291 383 I C 1.147 177.169 176.117 -0.158 0.000 1.031 383 I CA 0.138 61.216 61.300 -0.370 0.000 1.293 383 I CB 1.297 38.941 38.000 -0.594 0.000 1.403 383 I HN -0.198 nan 8.210 nan 0.000 0.484 393 K N 0.313 120.709 120.400 -0.007 0.000 2.143 393 K HA 0.710 5.029 4.320 -0.002 0.000 0.272 393 K C 0.621 177.188 176.600 -0.054 0.000 1.001 393 K CA 0.066 56.339 56.287 -0.024 0.000 0.915 393 K CB 1.510 33.970 32.500 -0.066 0.000 1.047 393 K HN 1.656 nan 8.250 nan 0.000 0.458 394 T N 0.298 114.826 114.554 -0.044 0.000 3.037 394 T HA 0.162 4.511 4.350 -0.002 0.000 0.251 394 T C -0.157 174.475 174.700 -0.112 0.000 1.079 394 T CA 0.514 62.553 62.100 -0.102 0.000 1.067 394 T CB 0.124 68.988 68.868 -0.006 0.000 0.948 394 T HN 0.322 nan 8.240 nan 0.000 0.496 395 V N 3.183 123.048 119.914 -0.080 0.000 2.311 395 V HA 0.399 4.518 4.120 -0.002 0.000 0.275 395 V C -0.016 176.032 176.094 -0.077 0.000 1.022 395 V CA -1.013 61.246 62.300 -0.069 0.000 0.830 395 V CB 1.044 32.801 31.823 -0.111 0.000 1.012 395 V HN 0.205 nan 8.190 nan 0.000 0.452 396 K N 5.723 126.100 120.400 -0.038 0.000 2.316 396 K HA 0.417 4.736 4.320 -0.002 0.000 0.289 396 K C -0.496 176.123 176.600 0.032 0.000 1.070 396 K CA -0.449 55.821 56.287 -0.029 0.000 0.928 396 K CB 0.474 32.956 32.500 -0.030 0.000 1.039 396 K HN 0.594 nan 8.250 nan 0.000 0.480 397 L N 4.553 125.784 121.223 0.013 0.000 2.380 397 L HA 0.094 4.433 4.340 -0.002 0.000 0.273 397 L C 1.147 178.076 176.870 0.097 0.000 1.138 397 L CA -0.517 54.379 54.840 0.093 0.000 0.832 397 L CB 0.761 42.864 42.059 0.074 0.000 1.124 397 L HN 0.750 nan 8.230 nan 0.000 0.454 398 N N 1.865 120.652 118.700 0.145 0.000 2.392 398 N HA 0.031 4.770 4.740 -0.002 0.000 0.177 398 N C 0.174 175.746 175.510 0.102 0.000 1.066 398 N CA 0.605 53.715 53.050 0.100 0.000 0.895 398 N CB 0.399 38.940 38.487 0.090 0.000 0.988 398 N HN 0.496 nan 8.380 nan 0.000 0.457 399 R N 1.457 122.047 120.500 0.150 0.000 2.868 399 R HA 0.287 4.626 4.340 -0.002 0.000 0.289 399 R C -2.388 174.044 176.300 0.220 0.000 1.443 399 R CA -1.244 54.954 56.100 0.164 0.000 1.651 399 R CB 1.168 31.576 30.300 0.180 0.000 1.242 399 R HN 0.104 nan 8.270 nan 0.000 0.621 400 P HA 0.148 nan 4.420 nan 0.000 0.274 400 P C -0.635 176.764 177.300 0.165 0.000 1.246 400 P CA -0.052 63.088 63.100 0.067 0.000 0.795 400 P CB 0.561 32.238 31.700 -0.038 0.000 1.006 401 F N -1.416 118.535 119.950 0.001 0.000 2.645 401 F HA 0.674 5.201 4.527 -0.000 0.000 0.310 401 F C -1.296 174.535 175.800 0.052 0.000 1.102 401 F CA -1.554 56.454 58.000 0.013 0.000 0.952 401 F CB 0.498 39.524 39.000 0.043 0.000 1.326 401 F HN -0.044 nan 8.300 nan 0.000 0.456 402 I N 2.822 123.533 120.570 0.235 0.000 2.437 402 I HA 0.603 4.772 4.170 -0.002 0.000 0.298 402 I C -0.564 175.708 176.117 0.258 0.000 0.984 402 I CA -0.662 60.721 61.300 0.138 0.000 1.214 402 I CB 1.517 39.610 38.000 0.154 0.000 1.365 402 I HN 0.674 nan 8.210 nan 0.000 0.469 403 F N 3.476 123.437 119.950 0.019 0.000 2.629 403 F HA 0.996 5.522 4.527 -0.002 0.000 0.316 403 F C -0.877 174.792 175.800 -0.218 0.000 1.081 403 F CA -1.146 56.776 58.000 -0.131 0.000 0.954 403 F CB 1.442 40.389 39.000 -0.088 0.000 1.337 403 F HN 0.530 nan 8.300 nan 0.000 0.474 404 A N 1.877 124.616 122.820 -0.135 0.000 2.549 404 A HA 0.767 5.086 4.320 -0.002 0.000 0.297 404 A C -1.639 175.959 177.584 0.023 0.000 1.061 404 A CA -0.783 51.213 52.037 -0.069 0.000 0.690 404 A CB 1.342 20.380 19.000 0.063 0.000 1.287 404 A HN 0.819 nan 8.150 nan 0.000 0.402 405 I N 2.934 123.582 120.570 0.129 0.000 2.312 405 I HA 0.378 4.547 4.170 -0.002 0.000 0.290 405 I C -0.238 175.972 176.117 0.156 0.000 1.008 405 I CA -0.300 61.084 61.300 0.140 0.000 1.226 405 I CB 0.873 38.794 38.000 -0.131 0.000 1.371 405 I HN 0.626 nan 8.210 nan 0.000 0.468 406 I N 2.059 122.790 120.570 0.269 0.000 2.562 406 I HA 0.534 4.703 4.170 -0.002 0.000 0.301 406 I C -0.444 175.933 176.117 0.433 0.000 1.003 406 I CA -0.801 60.681 61.300 0.303 0.000 1.127 406 I CB 1.778 39.931 38.000 0.255 0.000 1.304 406 I HN 0.384 nan 8.210 nan 0.000 0.446 407 D N 4.218 124.867 120.400 0.416 0.000 2.336 407 D HA 0.125 4.764 4.640 -0.002 0.000 0.249 407 D C 0.545 176.985 176.300 0.233 0.000 1.213 407 D CA -0.067 54.175 54.000 0.402 0.000 0.870 407 D CB 0.600 41.653 40.800 0.421 0.000 1.076 407 D HN 0.512 nan 8.370 nan 0.000 0.483 408 N N 2.004 120.796 118.700 0.154 0.000 2.443 408 N HA -0.158 4.581 4.740 -0.002 0.000 0.184 408 N C 1.523 177.088 175.510 0.091 0.000 1.037 408 N CA 0.851 53.969 53.050 0.114 0.000 0.896 408 N CB -0.027 38.514 38.487 0.090 0.000 0.959 408 N HN 0.575 nan 8.380 nan 0.000 0.442 409 S N -0.781 114.976 115.700 0.096 0.000 2.453 409 S HA -0.046 4.423 4.470 -0.002 0.000 0.231 409 S C 1.720 176.394 174.600 0.123 0.000 1.005 409 S CA 1.427 59.687 58.200 0.100 0.000 0.949 409 S CB -0.136 63.121 63.200 0.094 0.000 0.774 409 S HN 0.434 nan 8.310 nan 0.000 0.510 410 T N -3.285 111.359 114.554 0.150 0.000 2.993 410 T HA 0.294 4.643 4.350 -0.002 0.000 0.260 410 T C 0.444 175.183 174.700 0.066 0.000 0.939 410 T CA 0.237 62.414 62.100 0.127 0.000 0.886 410 T CB -0.194 68.801 68.868 0.212 0.000 1.209 410 T HN 0.244 nan 8.240 nan 0.000 0.518 411 N N 0.828 119.589 118.700 0.101 0.000 2.878 411 N HA -0.104 4.635 4.740 -0.002 0.000 0.247 411 N C -0.499 175.110 175.510 0.164 0.000 1.021 411 N CA 0.468 53.568 53.050 0.083 0.000 0.873 411 N CB -1.961 36.516 38.487 -0.017 0.000 1.128 411 N HN 0.554 nan 8.380 nan 0.000 0.571 412 L N 1.810 123.139 121.223 0.176 0.000 2.380 412 L HA 0.259 4.598 4.340 -0.002 0.000 0.273 412 L C -1.599 175.398 176.870 0.213 0.000 1.138 412 L CA -1.252 53.689 54.840 0.168 0.000 0.832 412 L CB 0.485 42.605 42.059 0.101 0.000 1.124 412 L HN -0.138 nan 8.230 nan 0.000 0.454 413 P HA 0.098 nan 4.420 nan 0.000 0.286 413 P C 0.620 177.916 177.300 -0.008 0.000 1.321 413 P CA -0.359 62.760 63.100 0.031 0.000 0.790 413 P CB 0.927 32.460 31.700 -0.279 0.000 0.897 414 I N 2.516 123.116 120.570 0.049 0.000 2.252 414 I HA -0.081 4.088 4.170 -0.002 0.000 0.245 414 I C 0.984 176.931 176.117 -0.284 0.000 1.102 414 I CA 1.517 62.791 61.300 -0.044 0.000 1.385 414 I CB -0.902 37.100 38.000 0.003 0.000 1.064 414 I HN 0.176 nan 8.210 nan 0.000 0.414 415 F N -0.312 119.579 119.950 -0.099 0.000 2.563 415 F HA 0.633 5.158 4.527 -0.003 0.000 0.316 415 F C -0.145 175.530 175.800 -0.209 0.000 1.076 415 F CA -0.785 57.161 58.000 -0.089 0.000 0.921 415 F CB 2.579 41.558 39.000 -0.035 0.000 1.209 415 F HN -0.285 nan 8.300 nan 0.000 0.462 416 I N 1.420 121.890 120.570 -0.166 0.000 2.692 416 I HA 0.829 4.998 4.170 -0.002 0.000 0.293 416 I C -0.824 174.893 176.117 -0.667 0.000 1.200 416 I CA 0.010 60.943 61.300 -0.613 0.000 1.036 416 I CB 1.845 39.279 38.000 -0.944 0.000 1.258 416 I HN 0.684 nan 8.210 nan 0.000 0.421 417 G N 3.249 111.415 108.800 -1.056 0.000 2.606 417 G HA2 0.649 4.608 3.960 -0.002 0.000 0.300 417 G HA3 0.649 4.608 3.960 -0.002 0.000 0.300 417 G C -1.416 173.156 174.900 -0.547 0.000 1.360 417 G CA -0.220 44.483 45.100 -0.661 0.000 0.783 417 G HN 0.606 nan 8.290 nan 0.000 0.484 418 T N -2.520 111.911 114.554 -0.205 0.000 2.893 418 T HA 0.649 4.998 4.350 -0.002 0.000 0.293 418 T C -1.133 173.400 174.700 -0.279 0.000 1.027 418 T CA -0.721 61.269 62.100 -0.184 0.000 0.988 418 T CB 1.940 70.712 68.868 -0.161 0.000 1.043 418 T HN 0.764 nan 8.240 nan 0.000 0.461 419 V N 4.383 123.956 119.914 -0.567 0.000 2.304 419 V HA 0.313 4.432 4.120 -0.002 0.000 0.278 419 V C 0.712 176.459 176.094 -0.579 0.000 1.018 419 V CA -0.577 61.255 62.300 -0.780 0.000 0.814 419 V CB 0.624 31.611 31.823 -1.394 0.000 1.021 419 V HN 0.923 nan 8.190 nan 0.000 0.440 420 L N 2.003 122.983 121.223 -0.405 0.000 2.408 420 L HA 0.316 4.655 4.340 -0.002 0.000 0.215 420 L C 0.809 177.555 176.870 -0.207 0.000 1.081 420 L CA 0.645 55.333 54.840 -0.254 0.000 0.840 420 L CB 0.387 42.322 42.059 -0.206 0.000 1.002 420 L HN 0.579 nan 8.230 nan 0.000 0.468 421 S N -0.780 114.768 115.700 -0.253 0.000 2.618 421 S HA 0.733 5.202 4.470 -0.002 0.000 0.277 421 S C -0.747 173.736 174.600 -0.196 0.000 1.138 421 S CA -0.548 57.538 58.200 -0.189 0.000 0.844 421 S CB 2.761 65.868 63.200 -0.155 0.000 1.127 421 S HN -0.050 nan 8.310 nan 0.000 0.474 422 L N 1.297 122.428 121.223 -0.155 0.000 2.283 422 L HA 0.801 5.139 4.340 -0.002 0.000 0.259 422 L C 0.311 177.137 176.870 -0.073 0.000 1.027 422 L CA -0.889 53.879 54.840 -0.120 0.000 0.828 422 L CB 1.143 43.091 42.059 -0.186 0.000 1.380 422 L HN 0.961 nan 8.230 nan 0.000 0.425 423 K N 0.000 120.383 120.400 -0.028 0.000 2.780 423 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 423 K CA 0.000 56.291 56.287 0.007 0.000 0.838 423 K CB 0.000 32.503 32.500 0.005 0.000 1.064 423 K HN 0.000 nan 8.250 nan 0.000 0.543