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 2vux_1_A DATA FIRST_RESID 30 DATA SEQUENCE NEEPLLRKXX XXXVIFPIQY PDIWKMYKQA QASFWTAEEV DLSKDLPHWN DATA SEQUENCE KLKADEKYFI SHILAFFAAS XXXXXXNLVE RFSQEVQVPE ARCFYGFQIL DATA SEQUENCE IENVHSEMYS LLIDTYIRDP KKREFLFNAI ETMPYVKKKA DWALRWIADR DATA SEQUENCE KSTFGERVVA FAAVEGVFFS GSFAAIFWLK KRGLMPGLTF SNELISRDEG DATA SEQUENCE LHCDFACLMF QYLVNKPSEE RVREIIVDAV KIEQEFLTEA LPVGLIGMNC DATA SEQUENCE ILMKQYIEFV ADRLLVELGF SKVFQAENPF DFM 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 30 N HA 0.000 nan 4.740 nan 0.000 0.220 30 N C 0.000 175.491 175.510 -0.032 0.000 1.280 30 N CA 0.000 53.019 53.050 -0.052 0.000 0.885 30 N CB 0.000 38.462 38.487 -0.042 0.000 1.341 31 E N 0.507 120.690 120.200 -0.028 0.000 2.338 31 E HA -0.034 4.343 4.350 0.045 0.000 0.197 31 E C -0.512 176.082 176.600 -0.010 0.000 1.007 31 E CA 0.723 57.115 56.400 -0.014 0.000 0.849 31 E CB 0.271 29.965 29.700 -0.009 0.000 0.774 31 E HN 0.269 nan 8.360 nan 0.000 0.506 32 E N 0.210 120.394 120.200 -0.027 0.000 2.156 32 E HA 0.116 4.493 4.350 0.045 0.000 0.279 32 E C -1.986 174.603 176.600 -0.018 0.000 0.965 32 E CA -2.239 54.149 56.400 -0.020 0.000 0.789 32 E CB 1.635 31.299 29.700 -0.060 0.000 1.098 32 E HN 0.033 nan 8.360 nan 0.000 0.397 33 P HA -0.116 nan 4.420 nan 0.000 0.216 33 P C 1.296 178.586 177.300 -0.017 0.000 1.150 33 P CA 1.008 64.138 63.100 0.050 0.000 0.837 33 P CB 0.301 32.090 31.700 0.147 0.000 0.786 34 L N -2.029 119.164 121.223 -0.050 0.000 2.217 34 L HA -0.066 4.301 4.340 0.045 0.000 0.211 34 L C 2.040 178.818 176.870 -0.154 0.000 1.107 34 L CA 1.003 55.776 54.840 -0.112 0.000 0.783 34 L CB -0.463 41.578 42.059 -0.031 0.000 0.919 34 L HN -0.030 nan 8.230 nan 0.000 0.442 35 L N -0.704 120.404 121.223 -0.192 0.000 2.590 35 L HA 0.103 4.470 4.340 0.045 0.000 0.227 35 L C 1.101 177.885 176.870 -0.144 0.000 1.099 35 L CA -0.153 54.540 54.840 -0.245 0.000 0.872 35 L CB 0.002 41.846 42.059 -0.359 0.000 1.088 35 L HN 0.211 nan 8.230 nan 0.000 0.479 36 R N 1.046 121.491 120.500 -0.091 0.000 2.340 36 R HA 0.344 4.712 4.340 0.045 0.000 0.300 36 R C -0.436 175.838 176.300 -0.043 0.000 1.069 36 R CA -0.551 55.514 56.100 -0.059 0.000 0.984 36 R CB 0.939 31.219 30.300 -0.034 0.000 1.003 36 R HN -0.027 nan 8.270 nan 0.000 0.459 44 I N 2.767 123.343 120.570 0.010 0.000 2.181 44 I HA -0.213 3.984 4.170 0.045 0.000 0.247 44 I C 1.024 176.991 176.117 -0.250 0.000 1.081 44 I CA 2.118 63.346 61.300 -0.120 0.000 1.340 44 I CB -0.084 37.838 38.000 -0.129 0.000 1.036 44 I HN 0.450 nan 8.210 nan 0.000 0.417 45 F N 0.792 120.657 119.950 -0.141 0.000 2.380 45 F HA 0.259 4.813 4.527 0.046 0.000 0.325 45 F C -1.621 174.119 175.800 -0.100 0.000 1.136 45 F CA -2.210 55.703 58.000 -0.144 0.000 1.171 45 F CB -0.345 38.599 39.000 -0.092 0.000 1.230 45 F HN -0.240 nan 8.300 nan 0.000 0.554 46 P HA 0.018 nan 4.420 nan 0.000 0.269 46 P C -0.620 176.503 177.300 -0.295 0.000 1.217 46 P CA -0.150 62.928 63.100 -0.037 0.000 0.783 46 P CB 0.318 32.024 31.700 0.009 0.000 0.898 47 I N 2.568 122.855 120.570 -0.470 0.000 2.496 47 I HA 0.011 4.208 4.170 0.045 0.000 0.285 47 I C 1.645 177.600 176.117 -0.270 0.000 1.080 47 I CA 0.288 61.269 61.300 -0.532 0.000 1.404 47 I CB 0.429 37.994 38.000 -0.725 0.000 1.403 47 I HN 0.429 nan 8.210 nan 0.000 0.539 48 Q N 5.078 124.750 119.800 -0.214 0.000 2.204 48 Q HA -0.036 4.331 4.340 0.045 0.000 0.198 48 Q C -0.284 175.458 176.000 -0.430 0.000 0.946 48 Q CA 1.325 56.949 55.803 -0.298 0.000 0.859 48 Q CB 0.090 28.643 28.738 -0.307 0.000 0.946 48 Q HN 0.604 nan 8.270 nan 0.000 0.474 49 Y N 1.431 121.693 120.300 -0.062 0.000 2.915 49 Y HA 0.220 4.797 4.550 0.046 0.000 0.350 49 Y C -1.541 174.402 175.900 0.071 0.000 1.061 49 Y CA -2.238 55.867 58.100 0.008 0.000 1.179 49 Y CB 0.908 39.339 38.460 -0.048 0.000 1.180 49 Y HN 0.039 nan 8.280 nan 0.000 0.605 50 P HA -0.242 nan 4.420 nan 0.000 0.217 50 P C 0.849 178.318 177.300 0.281 0.000 1.151 50 P CA 1.948 65.177 63.100 0.215 0.000 0.849 50 P CB 0.408 32.190 31.700 0.137 0.000 0.787 51 D N -0.559 119.992 120.400 0.251 0.000 2.213 51 D HA -0.076 4.591 4.640 0.045 0.000 0.205 51 D C 1.903 178.338 176.300 0.225 0.000 0.961 51 D CA 0.504 54.638 54.000 0.222 0.000 0.853 51 D CB -1.063 39.859 40.800 0.204 0.000 0.967 51 D HN 0.140 nan 8.370 nan 0.000 0.496 52 I N 0.353 121.062 120.570 0.233 0.000 2.226 52 I HA -0.147 4.050 4.170 0.045 0.000 0.245 52 I C 2.400 178.741 176.117 0.372 0.000 1.100 52 I CA 0.916 62.361 61.300 0.241 0.000 1.374 52 I CB -0.585 37.479 38.000 0.107 0.000 1.057 52 I HN 0.186 nan 8.210 nan 0.000 0.413 53 W N 1.770 123.162 121.300 0.154 0.000 2.418 53 W HA -0.188 4.499 4.660 0.045 0.000 0.292 53 W C 2.453 179.083 176.519 0.185 0.000 1.213 53 W CA 1.133 58.580 57.345 0.170 0.000 1.283 53 W CB -0.031 29.485 29.460 0.094 0.000 1.119 53 W HN 0.099 nan 8.180 nan 0.000 0.542 54 K N 0.292 120.819 120.400 0.212 0.000 2.147 54 K HA -0.212 4.135 4.320 0.045 0.000 0.205 54 K C 2.037 178.657 176.600 0.033 0.000 1.049 54 K CA 1.612 57.943 56.287 0.072 0.000 0.936 54 K CB -0.330 32.243 32.500 0.122 0.000 0.722 54 K HN 0.161 nan 8.250 nan 0.000 0.446 55 M N -0.582 119.102 119.600 0.141 0.000 2.288 55 M HA -0.133 4.374 4.480 0.045 0.000 0.266 55 M C 1.992 178.465 176.300 0.287 0.000 1.072 55 M CA 0.968 56.400 55.300 0.221 0.000 1.132 55 M CB -0.394 32.373 32.600 0.277 0.000 1.386 55 M HN 0.164 nan 8.290 nan 0.000 0.432 56 Y N 2.146 122.488 120.300 0.070 0.000 2.145 56 Y HA -0.198 4.379 4.550 0.045 0.000 0.286 56 Y C 2.239 177.884 175.900 -0.425 0.000 1.145 56 Y CA 1.614 59.608 58.100 -0.176 0.000 1.148 56 Y CB -0.325 37.936 38.460 -0.333 0.000 0.981 56 Y HN -0.002 nan 8.280 nan 0.000 0.507 57 K N 0.400 120.410 120.400 -0.650 0.000 2.152 57 K HA -0.242 4.106 4.320 0.045 0.000 0.206 57 K C 2.148 178.488 176.600 -0.432 0.000 1.048 57 K CA 1.644 57.536 56.287 -0.657 0.000 0.933 57 K CB -0.435 31.775 32.500 -0.485 0.000 0.721 57 K HN 0.567 nan 8.250 nan 0.000 0.447 58 Q N 0.085 119.724 119.800 -0.267 0.000 2.123 58 Q HA -0.058 4.309 4.340 0.045 0.000 0.199 58 Q C 1.986 177.834 176.000 -0.254 0.000 0.966 58 Q CA 1.157 56.856 55.803 -0.174 0.000 0.845 58 Q CB -0.006 28.706 28.738 -0.045 0.000 0.907 58 Q HN 0.291 nan 8.270 nan 0.000 0.439 59 A N 0.793 123.381 122.820 -0.387 0.000 1.851 59 A HA -0.291 4.056 4.320 0.045 0.000 0.216 59 A C 1.958 178.958 177.584 -0.973 0.000 1.195 59 A CA 1.806 53.461 52.037 -0.637 0.000 0.622 59 A CB -0.764 17.707 19.000 -0.881 0.000 0.831 59 A HN 0.492 nan 8.150 nan 0.000 0.444 60 Q N -0.864 118.214 119.800 -1.204 0.000 2.077 60 Q HA -0.199 4.168 4.340 0.045 0.000 0.206 60 Q C 2.448 178.269 176.000 -0.299 0.000 0.989 60 Q CA 1.539 56.828 55.803 -0.856 0.000 0.853 60 Q CB -0.468 27.818 28.738 -0.754 0.000 0.907 60 Q HN 0.699 nan 8.270 nan 0.000 0.418 61 A N 1.125 123.785 122.820 -0.267 0.000 1.958 61 A HA -0.192 4.155 4.320 0.045 0.000 0.221 61 A C 1.965 179.557 177.584 0.013 0.000 1.178 61 A CA 1.910 53.886 52.037 -0.102 0.000 0.642 61 A CB -0.416 18.521 19.000 -0.105 0.000 0.816 61 A HN 0.438 nan 8.150 nan 0.000 0.453 62 S N -1.511 114.204 115.700 0.025 0.000 2.573 62 S HA 0.384 4.882 4.470 0.045 0.000 0.244 62 S C -0.001 174.806 174.600 0.345 0.000 0.984 62 S CA -0.688 57.594 58.200 0.135 0.000 1.001 62 S CB -0.718 62.530 63.200 0.081 0.000 0.788 62 S HN 0.372 nan 8.310 nan 0.000 0.456 63 F N 4.598 124.685 119.950 0.227 0.000 2.529 63 F HA 0.476 5.030 4.527 0.045 0.000 0.365 63 F C 0.096 176.109 175.800 0.354 0.000 1.102 63 F CA -0.607 57.596 58.000 0.338 0.000 1.271 63 F CB 0.342 39.522 39.000 0.300 0.000 1.120 63 F HN 0.478 nan 8.300 nan 0.000 0.579 64 W N 4.360 125.184 121.300 -0.794 0.000 3.039 64 W HA 0.651 5.338 4.660 0.044 0.000 0.354 64 W C -1.760 174.260 176.519 -0.833 0.000 1.206 64 W CA -0.634 56.270 57.345 -0.735 0.000 1.134 64 W CB 0.485 29.757 29.460 -0.313 0.000 1.493 64 W HN 0.721 nan 8.180 nan 0.000 0.591 65 T N -2.778 111.582 114.554 -0.323 0.000 2.903 65 T HA 0.560 4.938 4.350 0.045 0.000 0.299 65 T C 0.664 175.325 174.700 -0.066 0.000 1.093 65 T CA 0.022 61.912 62.100 -0.350 0.000 1.002 65 T CB 1.900 70.643 68.868 -0.209 0.000 1.127 65 T HN 0.885 nan 8.240 nan 0.000 0.488 66 A N 1.200 123.929 122.820 -0.152 0.000 1.978 66 A HA -0.067 4.280 4.320 0.045 0.000 0.220 66 A C 1.968 179.579 177.584 0.044 0.000 1.170 66 A CA 1.983 54.019 52.037 -0.001 0.000 0.636 66 A CB -1.058 17.889 19.000 -0.089 0.000 0.810 66 A HN 0.958 nan 8.150 nan 0.000 0.448 67 E N -0.025 120.178 120.200 0.005 0.000 2.118 67 E HA -0.193 4.184 4.350 0.045 0.000 0.195 67 E C 1.854 178.484 176.600 0.050 0.000 0.992 67 E CA 1.315 57.725 56.400 0.017 0.000 0.804 67 E CB -0.239 29.463 29.700 0.003 0.000 0.741 67 E HN 0.721 nan 8.360 nan 0.000 0.458 68 E N 0.057 120.306 120.200 0.081 0.000 2.233 68 E HA -0.146 4.231 4.350 0.045 0.000 0.199 68 E C -0.151 176.525 176.600 0.127 0.000 1.004 68 E CA 0.537 57.002 56.400 0.109 0.000 0.819 68 E CB 0.140 29.935 29.700 0.158 0.000 0.738 68 E HN 0.042 nan 8.360 nan 0.000 0.478 69 V N 2.151 122.147 119.914 0.137 0.000 2.432 69 V HA 0.024 4.172 4.120 0.045 0.000 0.275 69 V C -0.165 175.978 176.094 0.082 0.000 1.043 69 V CA -0.519 61.872 62.300 0.151 0.000 0.925 69 V CB 1.375 33.271 31.823 0.123 0.000 0.985 69 V HN 0.037 nan 8.190 nan 0.000 0.466 70 D N 4.658 125.096 120.400 0.063 0.000 2.316 70 D HA 0.254 4.921 4.640 0.045 0.000 0.245 70 D C 0.494 176.808 176.300 0.023 0.000 1.171 70 D CA -0.028 53.984 54.000 0.021 0.000 0.856 70 D CB 1.082 41.875 40.800 -0.012 0.000 1.090 70 D HN 0.439 nan 8.370 nan 0.000 0.476 71 L N 2.896 124.127 121.223 0.013 0.000 2.667 71 L HA 0.061 4.428 4.340 0.045 0.000 0.232 71 L C 2.037 178.927 176.870 0.034 0.000 1.138 71 L CA -0.037 54.813 54.840 0.017 0.000 0.921 71 L CB -0.067 41.969 42.059 -0.038 0.000 1.180 71 L HN 0.376 nan 8.230 nan 0.000 0.487 72 S N -0.337 115.379 115.700 0.028 0.000 2.447 72 S HA -0.131 4.366 4.470 0.045 0.000 0.233 72 S C 1.452 176.092 174.600 0.067 0.000 1.006 72 S CA 0.745 58.967 58.200 0.037 0.000 0.957 72 S CB -0.199 63.015 63.200 0.023 0.000 0.773 72 S HN 0.415 nan 8.310 nan 0.000 0.507 73 K N 0.461 120.909 120.400 0.079 0.000 2.570 73 K HA 0.283 4.631 4.320 0.045 0.000 0.210 73 K C -0.212 176.519 176.600 0.218 0.000 1.048 73 K CA 0.086 56.450 56.287 0.128 0.000 1.167 73 K CB 0.434 32.994 32.500 0.099 0.000 0.892 73 K HN 0.226 nan 8.250 nan 0.000 0.480 74 D N 0.287 120.815 120.400 0.213 0.000 2.463 74 D HA 0.078 4.745 4.640 0.045 0.000 0.237 74 D C 1.522 178.037 176.300 0.357 0.000 1.013 74 D CA 0.319 54.488 54.000 0.282 0.000 0.910 74 D CB 0.309 41.300 40.800 0.319 0.000 1.080 74 D HN -0.003 nan 8.370 nan 0.000 0.498 75 L N 1.106 122.506 121.223 0.294 0.000 2.079 75 L HA -0.105 4.262 4.340 0.045 0.000 0.210 75 L C -0.699 176.342 176.870 0.286 0.000 1.081 75 L CA 1.345 56.366 54.840 0.303 0.000 0.752 75 L CB -1.200 40.980 42.059 0.201 0.000 0.896 75 L HN 0.092 nan 8.230 nan 0.000 0.433 76 P HA -0.167 nan 4.420 nan 0.000 0.215 76 P C 1.109 178.428 177.300 0.032 0.000 1.157 76 P CA 1.600 64.747 63.100 0.078 0.000 0.868 76 P CB -0.037 31.659 31.700 -0.006 0.000 0.788 77 H N -2.268 116.861 119.070 0.098 0.000 2.357 77 H HA -0.124 4.460 4.556 0.045 0.000 0.301 77 H C 1.975 177.344 175.328 0.068 0.000 1.082 77 H CA 1.501 57.587 56.048 0.063 0.000 1.342 77 H CB -1.062 28.737 29.762 0.062 0.000 1.389 77 H HN 0.237 nan 8.280 nan 0.000 0.511 78 W N 2.272 123.607 121.300 0.058 0.000 2.317 78 W HA -0.269 4.418 4.660 0.044 0.000 0.318 78 W C 0.987 177.497 176.519 -0.016 0.000 1.227 78 W CA 1.660 58.972 57.345 -0.055 0.000 1.269 78 W CB -0.312 29.094 29.460 -0.091 0.000 1.155 78 W HN 0.230 nan 8.180 nan 0.000 0.484 79 N N 0.790 119.516 118.700 0.042 0.000 2.443 79 N HA -0.146 4.621 4.740 0.045 0.000 0.184 79 N C 1.428 176.861 175.510 -0.128 0.000 1.037 79 N CA 1.143 54.149 53.050 -0.073 0.000 0.896 79 N CB -0.511 38.010 38.487 0.057 0.000 0.959 79 N HN 0.155 nan 8.380 nan 0.000 0.442 80 K N 0.732 121.069 120.400 -0.107 0.000 2.366 80 K HA 0.136 4.483 4.320 0.045 0.000 0.198 80 K C 0.793 177.308 176.600 -0.141 0.000 1.044 80 K CA -0.032 56.191 56.287 -0.107 0.000 0.973 80 K CB -0.085 32.364 32.500 -0.085 0.000 0.767 80 K HN 0.238 nan 8.250 nan 0.000 0.475 81 L N 1.697 122.788 121.223 -0.221 0.000 2.467 81 L HA 0.035 4.402 4.340 0.045 0.000 0.270 81 L C 0.644 177.369 176.870 -0.242 0.000 1.205 81 L CA 0.174 54.864 54.840 -0.250 0.000 0.828 81 L CB 0.194 42.020 42.059 -0.389 0.000 1.101 81 L HN -0.082 nan 8.230 nan 0.000 0.479 82 K N 0.685 120.981 120.400 -0.173 0.000 2.087 82 K HA 0.384 4.731 4.320 0.045 0.000 0.255 82 K C 0.932 177.455 176.600 -0.128 0.000 0.988 82 K CA -0.228 55.978 56.287 -0.134 0.000 0.915 82 K CB 1.342 33.786 32.500 -0.092 0.000 1.043 82 K HN 0.661 nan 8.250 nan 0.000 0.457 83 A N 1.978 124.741 122.820 -0.095 0.000 1.915 83 A HA -0.303 4.045 4.320 0.045 0.000 0.220 83 A C 1.685 179.257 177.584 -0.020 0.000 1.198 83 A CA 2.584 54.586 52.037 -0.058 0.000 0.647 83 A CB -0.825 18.147 19.000 -0.046 0.000 0.825 83 A HN 0.982 nan 8.150 nan 0.000 0.456 84 D N -0.469 119.908 120.400 -0.038 0.000 2.144 84 D HA -0.162 4.505 4.640 0.045 0.000 0.200 84 D C 1.556 177.890 176.300 0.057 0.000 0.978 84 D CA 1.587 55.577 54.000 -0.016 0.000 0.833 84 D CB -0.779 39.983 40.800 -0.064 0.000 0.961 84 D HN 0.687 nan 8.370 nan 0.000 0.470 85 E N 0.322 120.524 120.200 0.003 0.000 2.158 85 E HA -0.031 4.346 4.350 0.045 0.000 0.191 85 E C 2.112 178.751 176.600 0.065 0.000 0.982 85 E CA 0.493 56.911 56.400 0.030 0.000 0.823 85 E CB 0.094 29.766 29.700 -0.046 0.000 0.766 85 E HN 0.284 nan 8.360 nan 0.000 0.468 86 K N 0.186 120.548 120.400 -0.064 0.000 2.057 86 K HA -0.160 4.187 4.320 0.045 0.000 0.206 86 K C 2.033 178.747 176.600 0.190 0.000 1.050 86 K CA 1.042 57.263 56.287 -0.111 0.000 0.935 86 K CB -0.189 32.115 32.500 -0.327 0.000 0.715 86 K HN 0.133 nan 8.250 nan 0.000 0.439 87 Y N 0.622 120.964 120.300 0.069 0.000 2.097 87 Y HA -0.314 4.263 4.550 0.044 0.000 0.282 87 Y C 2.094 178.048 175.900 0.090 0.000 1.152 87 Y CA 1.706 59.844 58.100 0.063 0.000 1.136 87 Y CB -0.384 38.045 38.460 -0.053 0.000 0.975 87 Y HN 0.019 nan 8.280 nan 0.000 0.498 88 F N 0.158 120.212 119.950 0.175 0.000 2.095 88 F HA -0.268 4.286 4.527 0.044 0.000 0.298 88 F C 2.060 177.958 175.800 0.163 0.000 1.104 88 F CA 2.049 60.120 58.000 0.118 0.000 1.232 88 F CB -0.520 38.524 39.000 0.073 0.000 0.987 88 F HN 0.060 nan 8.300 nan 0.000 0.475 89 I N -0.168 120.615 120.570 0.354 0.000 2.202 89 I HA -0.299 3.898 4.170 0.045 0.000 0.242 89 I C 2.686 178.971 176.117 0.280 0.000 1.091 89 I CA 1.414 62.916 61.300 0.337 0.000 1.368 89 I CB -0.634 37.618 38.000 0.421 0.000 1.058 89 I HN 0.274 nan 8.210 nan 0.000 0.410 90 S N -0.081 115.819 115.700 0.332 0.000 2.383 90 S HA -0.277 4.221 4.470 0.045 0.000 0.229 90 S C 1.931 176.593 174.600 0.104 0.000 1.030 90 S CA 1.471 59.823 58.200 0.252 0.000 1.002 90 S CB -0.699 62.670 63.200 0.281 0.000 0.829 90 S HN 0.450 nan 8.310 nan 0.000 0.467 91 H N 2.125 121.118 119.070 -0.129 0.000 2.363 91 H HA 0.144 4.726 4.556 0.044 0.000 0.301 91 H C 2.174 177.512 175.328 0.017 0.000 1.074 91 H CA 1.484 57.433 56.048 -0.165 0.000 1.354 91 H CB -0.599 29.039 29.762 -0.207 0.000 1.397 91 H HN 0.663 nan 8.280 nan 0.000 0.516 92 I N -1.308 119.307 120.570 0.074 0.000 2.394 92 I HA -0.135 4.063 4.170 0.045 0.000 0.251 92 I C 1.900 178.114 176.117 0.162 0.000 1.136 92 I CA 1.346 62.705 61.300 0.099 0.000 1.425 92 I CB -0.792 37.114 38.000 -0.156 0.000 1.079 92 I HN 0.098 nan 8.210 nan 0.000 0.425 93 L N 1.099 122.468 121.223 0.245 0.000 2.012 93 L HA -0.191 4.176 4.340 0.045 0.000 0.210 93 L C 2.959 179.920 176.870 0.151 0.000 1.073 93 L CA 1.683 56.699 54.840 0.293 0.000 0.748 93 L CB -0.906 41.323 42.059 0.284 0.000 0.891 93 L HN 0.445 nan 8.230 nan 0.000 0.431 94 A N -0.409 122.445 122.820 0.056 0.000 1.940 94 A HA -0.225 4.123 4.320 0.045 0.000 0.219 94 A C 2.042 179.582 177.584 -0.074 0.000 1.176 94 A CA 1.567 53.605 52.037 0.002 0.000 0.631 94 A CB -0.796 18.052 19.000 -0.254 0.000 0.814 94 A HN 0.344 nan 8.150 nan 0.000 0.446 95 F N -1.853 118.108 119.950 0.018 0.000 2.163 95 F HA -0.040 4.516 4.527 0.048 0.000 0.297 95 F C 2.023 177.814 175.800 -0.015 0.000 1.094 95 F CA 0.852 58.864 58.000 0.020 0.000 1.290 95 F CB -0.367 38.666 39.000 0.055 0.000 1.017 95 F HN 0.194 nan 8.300 nan 0.000 0.483 96 F N 0.461 120.373 119.950 -0.063 0.000 2.091 96 F HA -0.293 4.262 4.527 0.048 0.000 0.299 96 F C 2.502 178.018 175.800 -0.472 0.000 1.103 96 F CA 1.286 58.867 58.000 -0.700 0.000 1.228 96 F CB -1.305 36.825 39.000 -1.449 0.000 0.984 96 F HN -0.068 nan 8.300 nan 0.000 0.477 97 A N -0.333 122.437 122.820 -0.083 0.000 1.898 97 A HA 0.008 4.355 4.320 0.045 0.000 0.216 97 A C 2.421 179.986 177.584 -0.031 0.000 1.181 97 A CA 1.620 53.646 52.037 -0.018 0.000 0.620 97 A CB -1.329 17.681 19.000 0.016 0.000 0.819 97 A HN 0.304 nan 8.150 nan 0.000 0.442 98 A N -0.443 122.368 122.820 -0.015 0.000 1.908 98 A HA 0.029 4.376 4.320 0.045 0.000 0.218 98 A C 1.795 179.389 177.584 0.017 0.000 1.181 98 A CA 1.441 53.467 52.037 -0.019 0.000 0.627 98 A CB -1.157 17.846 19.000 0.004 0.000 0.818 98 A HN 0.757 nan 8.150 nan 0.000 0.445 107 L N 0.298 121.654 121.223 0.222 0.000 2.291 107 L HA 0.225 4.592 4.340 0.045 0.000 0.214 107 L C 1.550 178.629 176.870 0.348 0.000 1.120 107 L CA 1.130 56.161 54.840 0.317 0.000 0.799 107 L CB 0.100 42.429 42.059 0.451 0.000 0.925 107 L HN 0.337 nan 8.230 nan 0.000 0.446 108 V N -0.804 119.284 119.914 0.290 0.000 2.427 108 V HA -0.246 3.901 4.120 0.045 0.000 0.248 108 V C 2.386 178.511 176.094 0.052 0.000 1.051 108 V CA 1.675 64.068 62.300 0.155 0.000 1.048 108 V CB -0.719 31.215 31.823 0.185 0.000 0.666 108 V HN 0.402 nan 8.190 nan 0.000 0.456 109 E N 0.121 120.371 120.200 0.083 0.000 2.153 109 E HA -0.210 4.167 4.350 0.045 0.000 0.194 109 E C 2.338 178.963 176.600 0.042 0.000 0.988 109 E CA 1.206 57.639 56.400 0.056 0.000 0.811 109 E CB -0.322 29.408 29.700 0.050 0.000 0.746 109 E HN 0.538 nan 8.360 nan 0.000 0.466 110 R N -0.464 120.072 120.500 0.060 0.000 2.075 110 R HA -0.097 4.270 4.340 0.045 0.000 0.232 110 R C 1.748 178.010 176.300 -0.063 0.000 1.126 110 R CA 1.097 57.202 56.100 0.008 0.000 0.963 110 R CB -0.251 30.062 30.300 0.022 0.000 0.858 110 R HN 0.144 nan 8.270 nan 0.000 0.435 111 F N 0.368 120.206 119.950 -0.187 0.000 2.146 111 F HA -0.144 4.409 4.527 0.043 0.000 0.298 111 F C 2.845 178.529 175.800 -0.193 0.000 1.096 111 F CA 1.762 59.593 58.000 -0.282 0.000 1.275 111 F CB -0.541 37.993 39.000 -0.776 0.000 1.008 111 F HN 0.085 nan 8.300 nan 0.000 0.480 112 S N -0.549 115.141 115.700 -0.015 0.000 2.400 112 S HA -0.226 4.271 4.470 0.045 0.000 0.232 112 S C 1.952 176.615 174.600 0.104 0.000 1.025 112 S CA 1.494 59.785 58.200 0.151 0.000 0.993 112 S CB -0.226 63.068 63.200 0.156 0.000 0.808 112 S HN 0.488 nan 8.310 nan 0.000 0.478 113 Q N -0.064 119.759 119.800 0.038 0.000 2.096 113 Q HA -0.033 4.334 4.340 0.045 0.000 0.197 113 Q C 2.255 178.244 176.000 -0.018 0.000 0.964 113 Q CA 1.332 57.141 55.803 0.009 0.000 0.838 113 Q CB -0.148 28.583 28.738 -0.011 0.000 0.906 113 Q HN 0.639 nan 8.270 nan 0.000 0.444 114 E N 0.092 120.259 120.200 -0.054 0.000 2.046 114 E HA -0.066 4.311 4.350 0.045 0.000 0.190 114 E C -0.024 176.510 176.600 -0.109 0.000 0.982 114 E CA 0.310 56.637 56.400 -0.122 0.000 0.800 114 E CB 0.429 30.001 29.700 -0.214 0.000 0.756 114 E HN -0.005 nan 8.360 nan 0.000 0.449 115 V N 2.340 122.257 119.914 0.006 0.000 2.637 115 V HA -0.049 4.099 4.120 0.045 0.000 0.296 115 V C 0.820 176.933 176.094 0.033 0.000 1.046 115 V CA 0.266 62.598 62.300 0.053 0.000 1.066 115 V CB 1.400 33.394 31.823 0.285 0.000 0.968 115 V HN 0.308 nan 8.190 nan 0.000 0.483 116 Q N 2.243 122.030 119.800 -0.022 0.000 2.317 116 Q HA 0.189 4.556 4.340 0.045 0.000 0.220 116 Q C 0.237 176.225 176.000 -0.019 0.000 0.873 116 Q CA 0.095 55.886 55.803 -0.021 0.000 0.936 116 Q CB 0.922 29.634 28.738 -0.043 0.000 1.105 116 Q HN 0.592 nan 8.270 nan 0.000 0.520 117 V N 4.124 124.010 119.914 -0.046 0.000 2.479 117 V HA 0.008 4.155 4.120 0.045 0.000 0.281 117 V C -1.399 174.680 176.094 -0.026 0.000 1.031 117 V CA -0.603 61.650 62.300 -0.077 0.000 1.038 117 V CB 0.901 32.571 31.823 -0.256 0.000 0.981 117 V HN 0.060 nan 8.190 nan 0.000 0.478 118 P HA -0.135 nan 4.420 nan 0.000 0.216 118 P C 1.329 178.637 177.300 0.013 0.000 1.150 118 P CA 0.994 64.090 63.100 -0.008 0.000 0.837 118 P CB 0.394 32.071 31.700 -0.039 0.000 0.786 119 E N -0.322 119.895 120.200 0.029 0.000 2.077 119 E HA -0.144 4.233 4.350 0.045 0.000 0.193 119 E C 2.167 178.838 176.600 0.118 0.000 0.989 119 E CA 1.615 58.124 56.400 0.181 0.000 0.800 119 E CB -1.102 28.730 29.700 0.220 0.000 0.746 119 E HN 0.152 nan 8.360 nan 0.000 0.452 120 A N 0.785 123.642 122.820 0.061 0.000 1.898 120 A HA -0.170 4.178 4.320 0.045 0.000 0.216 120 A C 2.059 179.619 177.584 -0.039 0.000 1.181 120 A CA 1.492 53.573 52.037 0.073 0.000 0.620 120 A CB -0.379 18.704 19.000 0.138 0.000 0.819 120 A HN 0.066 nan 8.150 nan 0.000 0.442 121 R N -1.099 119.441 120.500 0.067 0.000 2.127 121 R HA -0.153 4.214 4.340 0.045 0.000 0.238 121 R C 2.178 178.486 176.300 0.013 0.000 1.134 121 R CA 1.470 57.643 56.100 0.121 0.000 0.975 121 R CB -0.702 29.656 30.300 0.097 0.000 0.865 121 R HN 0.621 nan 8.270 nan 0.000 0.447 122 C N -0.411 118.802 119.300 -0.146 0.000 2.440 122 C HA -0.099 4.388 4.460 0.045 0.000 0.278 122 C C 2.312 177.077 174.990 -0.374 0.000 1.295 122 C CA 0.283 59.030 59.018 -0.451 0.000 1.738 122 C CB -0.898 26.195 27.740 -1.078 0.000 1.987 122 C HN 0.459 nan 8.230 nan 0.000 0.492 123 F N 0.150 119.830 119.950 -0.451 0.000 2.146 123 F HA -0.111 4.443 4.527 0.045 0.000 0.298 123 F C 2.118 177.771 175.800 -0.244 0.000 1.096 123 F CA 1.574 59.343 58.000 -0.385 0.000 1.275 123 F CB -0.495 37.926 39.000 -0.966 0.000 1.008 123 F HN 0.239 nan 8.300 nan 0.000 0.480 124 Y N 0.307 120.684 120.300 0.127 0.000 2.293 124 Y HA 0.026 4.603 4.550 0.046 0.000 0.291 124 Y C 2.701 178.632 175.900 0.051 0.000 1.137 124 Y CA 0.827 59.001 58.100 0.122 0.000 1.202 124 Y CB -1.435 37.118 38.460 0.157 0.000 0.990 124 Y HN 0.102 nan 8.280 nan 0.000 0.537 125 G N -1.158 107.750 108.800 0.179 0.000 2.422 125 G HA2 -0.289 3.698 3.960 0.045 0.000 0.218 125 G HA3 -0.289 3.698 3.960 0.045 0.000 0.218 125 G C 1.645 176.585 174.900 0.066 0.000 1.146 125 G CA 0.593 45.755 45.100 0.103 0.000 0.769 125 G HN 0.393 nan 8.290 nan 0.000 0.547 126 F N 0.736 120.667 119.950 -0.030 0.000 2.206 126 F HA 0.040 4.594 4.527 0.045 0.000 0.298 126 F C 2.836 178.571 175.800 -0.108 0.000 1.090 126 F CA 1.695 59.660 58.000 -0.058 0.000 1.323 126 F CB 0.017 38.974 39.000 -0.070 0.000 1.028 126 F HN 0.223 nan 8.300 nan 0.000 0.492 127 Q N 0.198 120.009 119.800 0.017 0.000 2.050 127 Q HA -0.193 4.174 4.340 0.045 0.000 0.202 127 Q C 2.177 178.111 176.000 -0.111 0.000 0.980 127 Q CA 1.857 57.625 55.803 -0.059 0.000 0.840 127 Q CB -0.070 28.662 28.738 -0.010 0.000 0.898 127 Q HN 0.309 nan 8.270 nan 0.000 0.424 128 I N 1.080 121.624 120.570 -0.043 0.000 2.113 128 I HA -0.296 3.901 4.170 0.045 0.000 0.242 128 I C 2.421 178.443 176.117 -0.159 0.000 1.064 128 I CA 1.077 62.338 61.300 -0.065 0.000 1.320 128 I CB -1.649 36.336 38.000 -0.024 0.000 1.028 128 I HN 0.387 nan 8.210 nan 0.000 0.406 129 L N 0.801 121.886 121.223 -0.230 0.000 1.994 129 L HA -0.155 4.212 4.340 0.045 0.000 0.208 129 L C 2.361 179.001 176.870 -0.384 0.000 1.071 129 L CA 1.703 56.356 54.840 -0.312 0.000 0.745 129 L CB -0.853 40.946 42.059 -0.435 0.000 0.892 129 L HN 0.088 nan 8.230 nan 0.000 0.431 130 I N 0.038 120.341 120.570 -0.444 0.000 2.361 130 I HA -0.209 3.989 4.170 0.045 0.000 0.251 130 I C 2.349 178.034 176.117 -0.720 0.000 1.133 130 I CA 1.236 62.230 61.300 -0.510 0.000 1.413 130 I CB -0.483 37.375 38.000 -0.237 0.000 1.073 130 I HN 0.391 nan 8.210 nan 0.000 0.424 131 E N 0.299 120.186 120.200 -0.522 0.000 2.110 131 E HA -0.202 4.175 4.350 0.045 0.000 0.193 131 E C 1.749 178.190 176.600 -0.264 0.000 0.988 131 E CA 1.066 57.213 56.400 -0.421 0.000 0.804 131 E CB -0.530 29.070 29.700 -0.166 0.000 0.745 131 E HN 0.561 nan 8.360 nan 0.000 0.458 132 N N 0.617 119.168 118.700 -0.248 0.000 2.331 132 N HA -0.081 4.686 4.740 0.045 0.000 0.180 132 N C 1.954 177.327 175.510 -0.228 0.000 1.019 132 N CA 0.447 53.389 53.050 -0.181 0.000 0.881 132 N CB -0.213 38.178 38.487 -0.160 0.000 0.972 132 N HN -0.002 nan 8.380 nan 0.000 0.435 133 V N 1.234 120.924 119.914 -0.373 0.000 2.427 133 V HA -0.189 3.958 4.120 0.045 0.000 0.248 133 V C 1.939 177.830 176.094 -0.338 0.000 1.051 133 V CA 1.398 63.412 62.300 -0.477 0.000 1.048 133 V CB -0.566 30.763 31.823 -0.824 0.000 0.666 133 V HN 0.300 nan 8.190 nan 0.000 0.456 134 H N 0.180 119.059 119.070 -0.318 0.000 2.319 134 H HA -0.112 4.471 4.556 0.045 0.000 0.299 134 H C 2.620 177.865 175.328 -0.138 0.000 1.092 134 H CA 1.730 57.654 56.048 -0.206 0.000 1.302 134 H CB -0.756 29.010 29.762 0.006 0.000 1.373 134 H HN 0.362 nan 8.280 nan 0.000 0.497 135 S N 0.112 115.875 115.700 0.106 0.000 2.382 135 S HA -0.153 4.344 4.470 0.045 0.000 0.228 135 S C 2.068 176.684 174.600 0.027 0.000 1.027 135 S CA 1.151 59.422 58.200 0.118 0.000 0.991 135 S CB 0.017 63.245 63.200 0.047 0.000 0.823 135 S HN 0.515 nan 8.310 nan 0.000 0.469 136 E N 0.388 120.551 120.200 -0.061 0.000 2.051 136 E HA -0.195 4.183 4.350 0.045 0.000 0.192 136 E C 2.039 178.587 176.600 -0.087 0.000 0.991 136 E CA 1.153 57.504 56.400 -0.083 0.000 0.799 136 E CB -0.121 29.503 29.700 -0.126 0.000 0.748 136 E HN 0.313 nan 8.360 nan 0.000 0.449 137 M N -0.289 119.224 119.600 -0.146 0.000 2.086 137 M HA -0.167 4.340 4.480 0.045 0.000 0.261 137 M C 1.610 177.794 176.300 -0.193 0.000 1.067 137 M CA 1.556 56.745 55.300 -0.185 0.000 1.116 137 M CB -0.409 32.048 32.600 -0.239 0.000 1.348 137 M HN 0.162 nan 8.290 nan 0.000 0.407 138 Y N -0.476 119.804 120.300 -0.032 0.000 2.224 138 Y HA -0.141 4.437 4.550 0.047 0.000 0.289 138 Y C 2.629 178.519 175.900 -0.016 0.000 1.146 138 Y CA 1.613 59.701 58.100 -0.021 0.000 1.182 138 Y CB -1.291 37.173 38.460 0.007 0.000 0.983 138 Y HN 0.274 nan 8.280 nan 0.000 0.524 139 S N -0.205 115.558 115.700 0.106 0.000 2.368 139 S HA -0.153 4.345 4.470 0.045 0.000 0.225 139 S C 2.006 176.597 174.600 -0.015 0.000 1.030 139 S CA 1.055 59.281 58.200 0.043 0.000 0.999 139 S CB -0.569 62.630 63.200 -0.001 0.000 0.844 139 S HN 0.192 nan 8.310 nan 0.000 0.459 140 L N 1.510 122.699 121.223 -0.056 0.000 2.046 140 L HA -0.009 4.359 4.340 0.045 0.000 0.208 140 L C 2.121 178.871 176.870 -0.200 0.000 1.077 140 L CA 1.482 56.257 54.840 -0.109 0.000 0.747 140 L CB -1.131 40.867 42.059 -0.101 0.000 0.896 140 L HN 0.297 nan 8.230 nan 0.000 0.432 141 L N -1.490 119.612 121.223 -0.201 0.000 2.017 141 L HA -0.237 4.131 4.340 0.045 0.000 0.208 141 L C 2.423 178.999 176.870 -0.490 0.000 1.073 141 L CA 1.244 55.840 54.840 -0.407 0.000 0.745 141 L CB -0.448 41.534 42.059 -0.128 0.000 0.894 141 L HN 0.185 nan 8.230 nan 0.000 0.432 142 I N -0.112 120.368 120.570 -0.151 0.000 2.179 142 I HA -0.306 3.891 4.170 0.045 0.000 0.242 142 I C 1.903 177.928 176.117 -0.154 0.000 1.088 142 I CA 1.460 62.715 61.300 -0.076 0.000 1.357 142 I CB -0.393 37.669 38.000 0.105 0.000 1.051 142 I HN 0.227 nan 8.210 nan 0.000 0.409 143 D N 0.056 120.380 120.400 -0.128 0.000 2.263 143 D HA -0.135 4.532 4.640 0.045 0.000 0.208 143 D C 2.075 178.264 176.300 -0.185 0.000 0.971 143 D CA 1.134 55.065 54.000 -0.115 0.000 0.867 143 D CB 0.008 40.761 40.800 -0.078 0.000 0.929 143 D HN 0.246 nan 8.370 nan 0.000 0.492 144 T N -0.962 113.390 114.554 -0.336 0.000 2.976 144 T HA -0.048 4.330 4.350 0.045 0.000 0.257 144 T C 1.003 175.474 174.700 -0.382 0.000 1.051 144 T CA 0.622 62.494 62.100 -0.380 0.000 1.141 144 T CB -0.017 68.531 68.868 -0.534 0.000 0.881 144 T HN 0.169 nan 8.240 nan 0.000 0.461 145 Y N 0.447 120.493 120.300 -0.423 0.000 2.509 145 Y HA 0.379 4.956 4.550 0.045 0.000 0.270 145 Y C 0.690 176.252 175.900 -0.565 0.000 1.103 145 Y CA -1.054 56.523 58.100 -0.871 0.000 1.278 145 Y CB 0.217 37.780 38.460 -1.495 0.000 1.087 145 Y HN 0.093 nan 8.280 nan 0.000 0.542 146 I N 1.811 122.279 120.570 -0.170 0.000 2.412 146 I HA 0.311 4.509 4.170 0.045 0.000 0.279 146 I C 0.382 176.472 176.117 -0.044 0.000 1.063 146 I CA -0.681 60.586 61.300 -0.056 0.000 1.193 146 I CB 1.145 39.111 38.000 -0.055 0.000 1.370 146 I HN 0.062 nan 8.210 nan 0.000 0.479 147 R N 1.824 122.317 120.500 -0.012 0.000 2.093 147 R HA -0.042 4.325 4.340 0.045 0.000 0.224 147 R C 0.440 176.744 176.300 0.006 0.000 1.101 147 R CA 0.473 56.569 56.100 -0.006 0.000 0.979 147 R CB -0.380 29.929 30.300 0.016 0.000 0.877 147 R HN 0.479 nan 8.270 nan 0.000 0.441 148 D N 1.268 121.683 120.400 0.025 0.000 2.339 148 D HA 0.091 4.758 4.640 0.045 0.000 0.256 148 D C -1.728 174.574 176.300 0.004 0.000 1.214 148 D CA -2.310 51.705 54.000 0.025 0.000 0.877 148 D CB 1.239 42.071 40.800 0.052 0.000 1.111 148 D HN -0.153 nan 8.370 nan 0.000 0.478 149 P HA -0.139 nan 4.420 nan 0.000 0.218 149 P C 0.741 178.001 177.300 -0.068 0.000 1.148 149 P CA 1.321 64.406 63.100 -0.025 0.000 0.822 149 P CB 0.240 31.927 31.700 -0.022 0.000 0.784 150 K N -0.592 119.756 120.400 -0.086 0.000 2.228 150 K HA -0.031 4.316 4.320 0.045 0.000 0.202 150 K C 1.973 178.436 176.600 -0.228 0.000 1.051 150 K CA 0.866 57.017 56.287 -0.227 0.000 0.960 150 K CB -0.070 32.307 32.500 -0.205 0.000 0.743 150 K HN 0.083 nan 8.250 nan 0.000 0.458 151 K N 0.530 120.940 120.400 0.016 0.000 2.057 151 K HA -0.074 4.273 4.320 0.045 0.000 0.206 151 K C 2.068 178.642 176.600 -0.043 0.000 1.050 151 K CA 1.108 57.480 56.287 0.140 0.000 0.935 151 K CB 0.034 32.605 32.500 0.119 0.000 0.715 151 K HN 0.061 nan 8.250 nan 0.000 0.439 152 R N 0.801 121.212 120.500 -0.149 0.000 2.091 152 R HA -0.185 4.183 4.340 0.045 0.000 0.238 152 R C 2.298 178.384 176.300 -0.356 0.000 1.136 152 R CA 1.493 57.375 56.100 -0.363 0.000 0.959 152 R CB -0.218 30.003 30.300 -0.131 0.000 0.856 152 R HN 0.351 nan 8.270 nan 0.000 0.437 153 E N 0.201 120.296 120.200 -0.174 0.000 2.031 153 E HA -0.187 4.190 4.350 0.045 0.000 0.193 153 E C 1.841 178.349 176.600 -0.153 0.000 0.994 153 E CA 1.313 57.629 56.400 -0.141 0.000 0.800 153 E CB -0.105 29.439 29.700 -0.260 0.000 0.752 153 E HN 0.253 nan 8.360 nan 0.000 0.447 154 F N 0.421 120.327 119.950 -0.074 0.000 2.091 154 F HA -0.253 4.301 4.527 0.045 0.000 0.299 154 F C 2.429 178.145 175.800 -0.140 0.000 1.103 154 F CA 0.571 58.529 58.000 -0.069 0.000 1.228 154 F CB -0.386 38.587 39.000 -0.046 0.000 0.984 154 F HN 0.163 nan 8.300 nan 0.000 0.477 155 L N -0.141 121.027 121.223 -0.092 0.000 1.989 155 L HA -0.238 4.129 4.340 0.045 0.000 0.211 155 L C 2.116 178.786 176.870 -0.333 0.000 1.071 155 L CA 1.888 56.523 54.840 -0.342 0.000 0.749 155 L CB -1.020 40.685 42.059 -0.589 0.000 0.890 155 L HN 0.087 nan 8.230 nan 0.000 0.431 156 F N -0.707 119.163 119.950 -0.133 0.000 2.146 156 F HA -0.189 4.365 4.527 0.044 0.000 0.298 156 F C 2.223 177.952 175.800 -0.119 0.000 1.096 156 F CA 0.932 58.840 58.000 -0.153 0.000 1.275 156 F CB -0.518 38.413 39.000 -0.115 0.000 1.008 156 F HN 0.204 nan 8.300 nan 0.000 0.480 157 N N 0.654 119.421 118.700 0.111 0.000 2.223 157 N HA -0.144 4.624 4.740 0.045 0.000 0.185 157 N C 1.832 177.368 175.510 0.043 0.000 1.016 157 N CA 1.158 54.249 53.050 0.067 0.000 0.863 157 N CB -0.601 37.927 38.487 0.068 0.000 0.983 157 N HN 0.258 nan 8.380 nan 0.000 0.429 158 A N 0.981 123.814 122.820 0.021 0.000 1.841 158 A HA -0.127 4.220 4.320 0.045 0.000 0.216 158 A C 2.082 179.655 177.584 -0.019 0.000 1.199 158 A CA 1.283 53.328 52.037 0.013 0.000 0.621 158 A CB -0.891 18.103 19.000 -0.010 0.000 0.835 158 A HN 0.134 nan 8.150 nan 0.000 0.445 159 I N 0.510 120.996 120.570 -0.140 0.000 2.315 159 I HA -0.277 3.920 4.170 0.045 0.000 0.251 159 I C 2.310 178.396 176.117 -0.051 0.000 1.125 159 I CA 1.804 62.956 61.300 -0.246 0.000 1.392 159 I CB -0.656 37.019 38.000 -0.541 0.000 1.065 159 I HN 0.460 nan 8.210 nan 0.000 0.424 160 E N -0.576 119.616 120.200 -0.014 0.000 2.110 160 E HA -0.210 4.168 4.350 0.045 0.000 0.193 160 E C 2.134 178.760 176.600 0.043 0.000 0.988 160 E CA 1.779 58.189 56.400 0.016 0.000 0.804 160 E CB -0.263 29.445 29.700 0.013 0.000 0.745 160 E HN 0.483 nan 8.360 nan 0.000 0.458 161 T N 1.264 115.850 114.554 0.054 0.000 2.684 161 T HA -0.142 4.235 4.350 0.045 0.000 0.267 161 T C 0.924 175.680 174.700 0.094 0.000 1.036 161 T CA 0.793 62.935 62.100 0.069 0.000 1.148 161 T CB -0.045 68.870 68.868 0.078 0.000 0.863 161 T HN 0.032 nan 8.240 nan 0.000 0.436 162 M N 1.027 120.715 119.600 0.147 0.000 2.252 162 M HA 0.123 4.631 4.480 0.045 0.000 0.333 162 M C -1.525 174.864 176.300 0.148 0.000 1.111 162 M CA -2.433 52.989 55.300 0.203 0.000 1.140 162 M CB -0.484 32.352 32.600 0.392 0.000 1.538 162 M HN -0.110 nan 8.290 nan 0.000 0.448 163 P HA -0.240 nan 4.420 nan 0.000 0.217 163 P C 1.497 178.809 177.300 0.021 0.000 1.162 163 P CA 1.614 64.755 63.100 0.067 0.000 0.901 163 P CB -0.308 31.439 31.700 0.079 0.000 0.793 164 Y N 0.308 120.476 120.300 -0.219 0.000 2.151 164 Y HA -0.227 4.347 4.550 0.041 0.000 0.284 164 Y C 2.090 177.746 175.900 -0.407 0.000 1.166 164 Y CA 1.180 58.983 58.100 -0.494 0.000 1.163 164 Y CB -1.071 36.713 38.460 -1.128 0.000 0.974 164 Y HN -0.240 nan 8.280 nan 0.000 0.511 165 V N 0.236 120.035 119.914 -0.193 0.000 2.323 165 V HA -0.271 3.877 4.120 0.045 0.000 0.244 165 V C 2.395 178.392 176.094 -0.161 0.000 1.041 165 V CA 2.217 64.392 62.300 -0.207 0.000 1.025 165 V CB -0.771 31.037 31.823 -0.026 0.000 0.656 165 V HN 0.271 nan 8.190 nan 0.000 0.451 166 K N 0.350 120.707 120.400 -0.072 0.000 2.032 166 K HA -0.214 4.133 4.320 0.045 0.000 0.209 166 K C 2.263 178.836 176.600 -0.045 0.000 1.048 166 K CA 1.565 57.829 56.287 -0.038 0.000 0.927 166 K CB -0.130 32.369 32.500 -0.001 0.000 0.712 166 K HN 0.345 nan 8.250 nan 0.000 0.441 167 K N 0.624 120.983 120.400 -0.068 0.000 2.057 167 K HA -0.144 4.203 4.320 0.045 0.000 0.207 167 K C 2.161 178.725 176.600 -0.061 0.000 1.049 167 K CA 1.489 57.752 56.287 -0.040 0.000 0.931 167 K CB -0.073 32.404 32.500 -0.039 0.000 0.714 167 K HN 0.197 nan 8.250 nan 0.000 0.440 168 K N 0.506 120.733 120.400 -0.289 0.000 2.097 168 K HA -0.081 4.266 4.320 0.045 0.000 0.205 168 K C 2.265 178.844 176.600 -0.035 0.000 1.050 168 K CA 1.024 57.085 56.287 -0.376 0.000 0.938 168 K CB -0.119 31.858 32.500 -0.871 0.000 0.718 168 K HN 0.107 nan 8.250 nan 0.000 0.442 169 A N 2.288 125.074 122.820 -0.056 0.000 1.851 169 A HA -0.233 4.115 4.320 0.045 0.000 0.216 169 A C 1.693 179.333 177.584 0.094 0.000 1.195 169 A CA 2.068 54.121 52.037 0.027 0.000 0.622 169 A CB -0.615 18.381 19.000 -0.007 0.000 0.831 169 A HN 0.191 nan 8.150 nan 0.000 0.444 170 D N -1.631 118.817 120.400 0.080 0.000 2.158 170 D HA -0.195 4.472 4.640 0.045 0.000 0.197 170 D C 1.563 177.945 176.300 0.137 0.000 0.995 170 D CA 1.365 55.413 54.000 0.079 0.000 0.846 170 D CB -0.438 40.399 40.800 0.062 0.000 0.941 170 D HN 0.765 nan 8.370 nan 0.000 0.456 171 W N 1.794 123.122 121.300 0.047 0.000 2.354 171 W HA -0.130 4.547 4.660 0.028 0.000 0.315 171 W C 2.481 179.127 176.519 0.212 0.000 1.206 171 W CA 2.376 59.825 57.345 0.172 0.000 1.290 171 W CB -0.339 29.303 29.460 0.302 0.000 1.152 171 W HN -0.042 nan 8.180 nan 0.000 0.489 172 A N 0.910 124.033 122.820 0.504 0.000 1.933 172 A HA -0.212 4.136 4.320 0.045 0.000 0.218 172 A C 2.141 179.770 177.584 0.075 0.000 1.175 172 A CA 1.828 54.036 52.037 0.285 0.000 0.628 172 A CB -1.392 17.828 19.000 0.367 0.000 0.814 172 A HN 0.645 nan 8.150 nan 0.000 0.444 173 L N -1.474 119.777 121.223 0.047 0.000 2.395 173 L HA 0.024 4.392 4.340 0.045 0.000 0.218 173 L C 2.235 179.037 176.870 -0.113 0.000 1.130 173 L CA 2.074 56.904 54.840 -0.016 0.000 0.826 173 L CB -0.318 41.738 42.059 -0.004 0.000 0.941 173 L HN 0.375 nan 8.230 nan 0.000 0.451 174 R N -0.194 120.172 120.500 -0.224 0.000 2.080 174 R HA -0.069 4.298 4.340 0.045 0.000 0.222 174 R C 1.347 177.299 176.300 -0.580 0.000 1.107 174 R CA 1.826 57.634 56.100 -0.486 0.000 0.980 174 R CB -0.728 29.148 30.300 -0.706 0.000 0.879 174 R HN 0.566 nan 8.270 nan 0.000 0.439 175 W N -0.813 120.299 121.300 -0.313 0.000 2.993 175 W HA 0.320 4.999 4.660 0.032 0.000 0.290 175 W C 1.063 177.446 176.519 -0.227 0.000 1.203 175 W CA -0.759 56.371 57.345 -0.358 0.000 1.582 175 W CB 0.595 29.634 29.460 -0.701 0.000 1.033 175 W HN -0.030 nan 8.180 nan 0.000 0.594 176 I N -0.477 120.111 120.570 0.030 0.000 3.132 176 I HA 0.177 4.374 4.170 0.045 0.000 0.255 176 I C 2.326 178.468 176.117 0.042 0.000 1.118 176 I CA 0.979 62.322 61.300 0.072 0.000 1.463 176 I CB -1.665 36.412 38.000 0.129 0.000 1.356 176 I HN -0.129 nan 8.210 nan 0.000 0.463 177 A N 0.696 123.529 122.820 0.022 0.000 2.119 177 A HA -0.194 4.153 4.320 0.045 0.000 0.217 177 A C 1.879 179.454 177.584 -0.015 0.000 1.153 177 A CA 1.541 53.584 52.037 0.010 0.000 0.692 177 A CB -0.800 18.208 19.000 0.012 0.000 0.799 177 A HN 0.453 nan 8.150 nan 0.000 0.458 178 D N -0.920 119.457 120.400 -0.039 0.000 2.172 178 D HA -0.249 4.418 4.640 0.045 0.000 0.196 178 D C 1.108 177.389 176.300 -0.032 0.000 0.999 178 D CA 1.445 55.410 54.000 -0.058 0.000 0.856 178 D CB 0.008 40.748 40.800 -0.100 0.000 0.934 178 D HN 0.175 nan 8.370 nan 0.000 0.453 179 R N -1.933 118.559 120.500 -0.013 0.000 3.977 179 R HA -0.199 4.168 4.340 0.045 0.000 0.428 179 R C 1.059 177.357 176.300 -0.003 0.000 1.079 179 R CA 1.383 57.480 56.100 -0.005 0.000 1.269 179 R CB -2.058 28.236 30.300 -0.009 0.000 1.856 179 R HN 0.275 nan 8.270 nan 0.000 0.551 180 K N 0.752 121.147 120.400 -0.009 0.000 2.459 180 K HA 0.153 4.500 4.320 0.045 0.000 0.193 180 K C 0.217 176.832 176.600 0.024 0.000 1.030 180 K CA 0.666 56.955 56.287 0.002 0.000 1.026 180 K CB 0.289 32.783 32.500 -0.011 0.000 0.809 180 K HN 0.430 nan 8.250 nan 0.000 0.504 181 S N -0.202 115.515 115.700 0.028 0.000 2.584 181 S HA 0.134 4.631 4.470 0.045 0.000 0.270 181 S C 0.384 175.026 174.600 0.070 0.000 1.346 181 S CA -0.425 57.813 58.200 0.063 0.000 1.018 181 S CB 1.027 64.266 63.200 0.065 0.000 0.899 181 S HN 0.254 nan 8.310 nan 0.000 0.542 182 T N -0.803 113.807 114.554 0.094 0.000 2.940 182 T HA 0.531 4.909 4.350 0.045 0.000 0.288 182 T C 0.446 175.240 174.700 0.156 0.000 1.045 182 T CA -0.820 61.351 62.100 0.118 0.000 1.018 182 T CB 0.825 69.763 68.868 0.117 0.000 1.151 182 T HN 0.547 nan 8.240 nan 0.000 0.529 183 F N 1.570 121.539 119.950 0.031 0.000 2.102 183 F HA 0.154 4.709 4.527 0.047 0.000 0.298 183 F C 2.387 178.271 175.800 0.140 0.000 1.105 183 F CA 2.212 60.231 58.000 0.033 0.000 1.239 183 F CB -0.971 38.028 39.000 -0.001 0.000 0.991 183 F HN 0.767 nan 8.300 nan 0.000 0.474 184 G N -0.311 108.562 108.800 0.122 0.000 2.440 184 G HA2 -0.284 3.704 3.960 0.045 0.000 0.218 184 G HA3 -0.284 3.704 3.960 0.045 0.000 0.218 184 G C 1.547 176.523 174.900 0.126 0.000 1.154 184 G CA 1.046 46.235 45.100 0.149 0.000 0.767 184 G HN 0.467 nan 8.290 nan 0.000 0.552 185 E N -0.114 120.137 120.200 0.085 0.000 2.072 185 E HA -0.067 4.310 4.350 0.045 0.000 0.191 185 E C 2.751 179.365 176.600 0.022 0.000 0.985 185 E CA 0.645 57.066 56.400 0.035 0.000 0.801 185 E CB -0.074 29.669 29.700 0.071 0.000 0.750 185 E HN 0.246 nan 8.360 nan 0.000 0.452 186 R N 0.239 120.772 120.500 0.055 0.000 2.096 186 R HA -0.108 4.259 4.340 0.045 0.000 0.235 186 R C 2.311 178.760 176.300 0.248 0.000 1.127 186 R CA 0.790 56.983 56.100 0.155 0.000 0.968 186 R CB -0.332 30.057 30.300 0.148 0.000 0.861 186 R HN 0.028 nan 8.270 nan 0.000 0.440 187 V N -0.152 119.809 119.914 0.078 0.000 2.332 187 V HA -0.235 3.912 4.120 0.045 0.000 0.248 187 V C 2.109 178.235 176.094 0.053 0.000 1.055 187 V CA 1.728 64.056 62.300 0.047 0.000 1.038 187 V CB -0.300 31.507 31.823 -0.027 0.000 0.651 187 V HN 0.150 nan 8.190 nan 0.000 0.450 188 V N 0.107 119.996 119.914 -0.041 0.000 2.427 188 V HA -0.196 3.951 4.120 0.045 0.000 0.248 188 V C 2.661 178.737 176.094 -0.029 0.000 1.051 188 V CA 1.783 63.992 62.300 -0.152 0.000 1.048 188 V CB -1.043 30.617 31.823 -0.273 0.000 0.666 188 V HN 0.552 nan 8.190 nan 0.000 0.456 189 A N -0.340 122.498 122.820 0.031 0.000 1.877 189 A HA -0.240 4.108 4.320 0.045 0.000 0.216 189 A C 2.112 179.888 177.584 0.319 0.000 1.186 189 A CA 1.966 54.101 52.037 0.163 0.000 0.620 189 A CB -0.758 18.255 19.000 0.021 0.000 0.822 189 A HN 0.479 nan 8.150 nan 0.000 0.443 190 F N 0.964 120.978 119.950 0.107 0.000 2.091 190 F HA -0.188 4.365 4.527 0.044 0.000 0.299 190 F C 2.601 178.442 175.800 0.069 0.000 1.103 190 F CA 1.457 59.489 58.000 0.054 0.000 1.228 190 F CB -0.470 38.410 39.000 -0.200 0.000 0.984 190 F HN 0.252 nan 8.300 nan 0.000 0.477 191 A N -0.075 122.839 122.820 0.157 0.000 1.972 191 A HA -0.078 4.270 4.320 0.045 0.000 0.219 191 A C 2.359 179.938 177.584 -0.009 0.000 1.169 191 A CA 1.799 53.873 52.037 0.062 0.000 0.635 191 A CB -1.481 17.535 19.000 0.025 0.000 0.810 191 A HN 0.498 nan 8.150 nan 0.000 0.446 192 A N -0.636 122.174 122.820 -0.017 0.000 1.873 192 A HA 0.040 4.387 4.320 0.045 0.000 0.215 192 A C 2.172 179.598 177.584 -0.264 0.000 1.186 192 A CA 1.545 53.492 52.037 -0.150 0.000 0.616 192 A CB -0.966 17.969 19.000 -0.109 0.000 0.823 192 A HN 0.388 nan 8.150 nan 0.000 0.442 193 V N 0.542 120.400 119.914 -0.093 0.000 2.380 193 V HA -0.251 3.896 4.120 0.045 0.000 0.251 193 V C 2.498 178.657 176.094 0.108 0.000 1.063 193 V CA 2.318 64.657 62.300 0.065 0.000 1.055 193 V CB -0.633 31.272 31.823 0.138 0.000 0.657 193 V HN 0.548 nan 8.190 nan 0.000 0.455 194 E N -0.093 120.123 120.200 0.027 0.000 2.140 194 E HA 0.024 4.402 4.350 0.045 0.000 0.191 194 E C 2.189 178.923 176.600 0.225 0.000 0.973 194 E CA 1.229 57.716 56.400 0.145 0.000 0.829 194 E CB -0.224 29.532 29.700 0.094 0.000 0.781 194 E HN 0.601 nan 8.360 nan 0.000 0.466 195 G N 0.023 108.898 108.800 0.124 0.000 2.939 195 G HA2 0.131 4.118 3.960 0.045 0.000 0.216 195 G HA3 0.131 4.118 3.960 0.045 0.000 0.216 195 G C 1.485 176.438 174.900 0.089 0.000 1.125 195 G CA 0.032 45.212 45.100 0.133 0.000 0.766 195 G HN 0.087 nan 8.290 nan 0.000 0.541 196 V N 0.101 119.998 119.914 -0.028 0.000 2.806 196 V HA 0.363 4.510 4.120 0.045 0.000 0.239 196 V C 0.881 176.971 176.094 -0.007 0.000 1.113 196 V CA -0.049 62.190 62.300 -0.102 0.000 1.137 196 V CB -0.327 31.300 31.823 -0.325 0.000 0.865 196 V HN 0.214 nan 8.190 nan 0.000 0.482 197 F N 0.117 120.037 119.950 -0.050 0.000 2.518 197 F HA 0.242 4.791 4.527 0.038 0.000 0.359 197 F C 1.017 176.856 175.800 0.065 0.000 1.118 197 F CA -0.079 57.837 58.000 -0.140 0.000 1.287 197 F CB 0.248 39.064 39.000 -0.306 0.000 1.132 197 F HN 0.112 nan 8.300 nan 0.000 0.587 198 F N 0.022 120.114 119.950 0.236 0.000 2.890 198 F HA -0.397 4.161 4.527 0.051 0.000 0.346 198 F C 2.149 177.948 175.800 -0.003 0.000 0.660 198 F CA 0.892 58.876 58.000 -0.026 0.000 1.091 198 F CB -2.113 36.793 39.000 -0.156 0.000 1.535 198 F HN 0.487 nan 8.300 nan 0.000 0.314 199 S N -0.218 115.727 115.700 0.409 0.000 2.370 199 S HA -0.129 4.368 4.470 0.045 0.000 0.226 199 S C 2.374 177.323 174.600 0.582 0.000 1.033 199 S CA 1.363 59.904 58.200 0.568 0.000 1.011 199 S CB -1.163 62.297 63.200 0.433 0.000 0.852 199 S HN 0.625 nan 8.310 nan 0.000 0.457 200 G N 0.855 109.907 108.800 0.421 0.000 2.443 200 G HA2 -0.041 3.946 3.960 0.045 0.000 0.219 200 G HA3 -0.041 3.946 3.960 0.045 0.000 0.219 200 G C 1.505 176.586 174.900 0.302 0.000 1.131 200 G CA 0.876 46.202 45.100 0.376 0.000 0.775 200 G HN 0.617 nan 8.290 nan 0.000 0.547 201 S N 0.654 116.505 115.700 0.251 0.000 2.406 201 S HA 0.069 4.567 4.470 0.045 0.000 0.224 201 S C 1.902 176.745 174.600 0.405 0.000 1.030 201 S CA 0.346 58.696 58.200 0.249 0.000 0.958 201 S CB -0.308 62.937 63.200 0.074 0.000 0.811 201 S HN 0.257 nan 8.310 nan 0.000 0.489 202 F N 2.580 122.873 119.950 0.572 0.000 2.126 202 F HA -0.070 4.485 4.527 0.047 0.000 0.299 202 F C 2.661 178.793 175.800 0.554 0.000 1.096 202 F CA 0.408 58.712 58.000 0.506 0.000 1.255 202 F CB -1.294 38.030 39.000 0.540 0.000 0.997 202 F HN 0.196 nan 8.300 nan 0.000 0.479 203 A N 0.075 123.296 122.820 0.669 0.000 1.877 203 A HA -0.061 4.286 4.320 0.045 0.000 0.216 203 A C 2.481 180.295 177.584 0.384 0.000 1.186 203 A CA 1.961 54.269 52.037 0.452 0.000 0.620 203 A CB -1.359 17.660 19.000 0.032 0.000 0.822 203 A HN 0.308 nan 8.150 nan 0.000 0.443 204 A N -0.058 122.940 122.820 0.297 0.000 1.908 204 A HA -0.126 4.222 4.320 0.045 0.000 0.218 204 A C 2.109 179.875 177.584 0.303 0.000 1.181 204 A CA 1.651 53.830 52.037 0.237 0.000 0.627 204 A CB -0.628 18.562 19.000 0.316 0.000 0.818 204 A HN 0.520 nan 8.150 nan 0.000 0.445 205 I N -2.105 118.664 120.570 0.333 0.000 2.439 205 I HA -0.185 4.012 4.170 0.045 0.000 0.251 205 I C 2.096 178.276 176.117 0.104 0.000 1.139 205 I CA 0.968 62.400 61.300 0.219 0.000 1.438 205 I CB -0.321 37.798 38.000 0.198 0.000 1.085 205 I HN 0.262 nan 8.210 nan 0.000 0.427 206 F N 0.254 120.326 119.950 0.202 0.000 2.186 206 F HA -0.228 4.326 4.527 0.044 0.000 0.299 206 F C 2.311 178.021 175.800 -0.149 0.000 1.090 206 F CA 1.349 59.423 58.000 0.124 0.000 1.307 206 F CB -0.605 38.579 39.000 0.306 0.000 1.019 206 F HN 0.262 nan 8.300 nan 0.000 0.489 207 W N 1.058 122.202 121.300 -0.260 0.000 2.342 207 W HA -0.209 4.480 4.660 0.048 0.000 0.297 207 W C 1.573 177.869 176.519 -0.372 0.000 1.213 207 W CA 1.542 58.486 57.345 -0.668 0.000 1.251 207 W CB -0.488 28.667 29.460 -0.509 0.000 1.136 207 W HN 0.069 nan 8.180 nan 0.000 0.526 208 L N 0.721 121.903 121.223 -0.069 0.000 2.156 208 L HA -0.193 4.174 4.340 0.045 0.000 0.208 208 L C 2.595 179.364 176.870 -0.169 0.000 1.095 208 L CA 1.551 56.326 54.840 -0.108 0.000 0.770 208 L CB -1.029 41.053 42.059 0.038 0.000 0.914 208 L HN -0.125 nan 8.230 nan 0.000 0.439 209 K N 1.307 121.631 120.400 -0.127 0.000 2.057 209 K HA -0.254 4.093 4.320 0.045 0.000 0.207 209 K C 2.188 178.687 176.600 -0.167 0.000 1.049 209 K CA 1.562 57.791 56.287 -0.095 0.000 0.931 209 K CB -0.005 32.499 32.500 0.006 0.000 0.714 209 K HN 0.024 nan 8.250 nan 0.000 0.440 210 K N 0.604 120.817 120.400 -0.312 0.000 2.173 210 K HA -0.160 4.187 4.320 0.045 0.000 0.207 210 K C 1.122 177.500 176.600 -0.370 0.000 1.046 210 K CA 1.609 57.648 56.287 -0.413 0.000 0.929 210 K CB 0.072 32.106 32.500 -0.776 0.000 0.720 210 K HN 0.158 nan 8.250 nan 0.000 0.453 211 R N -1.028 119.250 120.500 -0.369 0.000 2.515 211 R HA 0.165 4.532 4.340 0.045 0.000 0.294 211 R C 0.531 176.749 176.300 -0.137 0.000 1.021 211 R CA 0.409 56.349 56.100 -0.266 0.000 1.081 211 R CB 0.679 30.802 30.300 -0.295 0.000 1.263 211 R HN 0.352 nan 8.270 nan 0.000 0.557 212 G N 1.356 110.090 108.800 -0.112 0.000 2.225 212 G HA2 -0.299 3.688 3.960 0.045 0.000 0.267 212 G HA3 -0.299 3.688 3.960 0.045 0.000 0.267 212 G C -0.020 174.875 174.900 -0.008 0.000 1.024 212 G CA 0.229 45.300 45.100 -0.049 0.000 0.784 212 G HN 0.251 nan 8.290 nan 0.000 0.507 213 L N -0.235 120.967 121.223 -0.034 0.000 2.325 213 L HA 0.620 4.987 4.340 0.045 0.000 0.278 213 L C 1.166 177.979 176.870 -0.095 0.000 1.023 213 L CA -1.154 53.690 54.840 0.007 0.000 0.811 213 L CB 1.288 43.360 42.059 0.022 0.000 1.249 213 L HN 0.273 nan 8.230 nan 0.000 0.431 214 M N 2.159 121.641 119.600 -0.197 0.000 2.981 214 M HA -0.127 4.380 4.480 0.045 0.000 0.176 214 M C -1.931 174.302 176.300 -0.112 0.000 1.201 214 M CA -0.038 55.190 55.300 -0.120 0.000 0.743 214 M CB -1.460 31.148 32.600 0.013 0.000 1.223 214 M HN 0.383 nan 8.290 nan 0.000 0.747 215 P HA -0.103 nan 4.420 nan 0.000 0.218 215 P C 1.536 178.839 177.300 0.006 0.000 1.149 215 P CA 2.165 65.200 63.100 -0.110 0.000 0.817 215 P CB 0.043 31.648 31.700 -0.160 0.000 0.785 216 G N 0.350 109.173 108.800 0.040 0.000 2.394 216 G HA2 -0.194 3.793 3.960 0.045 0.000 0.215 216 G HA3 -0.194 3.793 3.960 0.045 0.000 0.215 216 G C 1.510 176.465 174.900 0.092 0.000 1.165 216 G CA 0.451 45.607 45.100 0.093 0.000 0.784 216 G HN 0.230 nan 8.290 nan 0.000 0.535 217 L N 1.677 122.983 121.223 0.139 0.000 1.989 217 L HA -0.069 4.299 4.340 0.045 0.000 0.211 217 L C 3.135 180.015 176.870 0.017 0.000 1.071 217 L CA 3.001 57.918 54.840 0.130 0.000 0.749 217 L CB -0.999 41.191 42.059 0.219 0.000 0.890 217 L HN 0.355 nan 8.230 nan 0.000 0.431 218 T N -3.376 111.179 114.554 0.001 0.000 2.904 218 T HA -0.200 4.178 4.350 0.045 0.000 0.267 218 T C 1.832 176.477 174.700 -0.093 0.000 1.059 218 T CA 1.204 63.255 62.100 -0.081 0.000 1.137 218 T CB -0.958 67.873 68.868 -0.062 0.000 0.879 218 T HN 0.307 nan 8.240 nan 0.000 0.467 219 F N 3.342 123.194 119.950 -0.163 0.000 2.163 219 F HA 0.018 4.573 4.527 0.046 0.000 0.297 219 F C 2.645 178.281 175.800 -0.273 0.000 1.094 219 F CA 1.167 59.052 58.000 -0.192 0.000 1.290 219 F CB -0.720 38.183 39.000 -0.162 0.000 1.017 219 F HN 0.330 nan 8.300 nan 0.000 0.483 220 S N -0.215 115.234 115.700 -0.417 0.000 2.402 220 S HA -0.232 4.265 4.470 0.045 0.000 0.229 220 S C 1.955 176.260 174.600 -0.492 0.000 1.021 220 S CA 1.307 59.173 58.200 -0.556 0.000 0.974 220 S CB -1.158 61.861 63.200 -0.303 0.000 0.800 220 S HN 0.554 nan 8.310 nan 0.000 0.484 221 N N 1.722 120.211 118.700 -0.351 0.000 2.104 221 N HA -0.159 4.608 4.740 0.045 0.000 0.190 221 N C 1.743 176.993 175.510 -0.432 0.000 1.024 221 N CA 1.910 54.768 53.050 -0.321 0.000 0.853 221 N CB -0.343 37.965 38.487 -0.298 0.000 1.008 221 N HN 0.655 nan 8.380 nan 0.000 0.424 222 E N -0.192 119.734 120.200 -0.456 0.000 2.051 222 E HA -0.147 4.231 4.350 0.045 0.000 0.192 222 E C 2.029 178.415 176.600 -0.357 0.000 0.991 222 E CA 1.051 57.278 56.400 -0.289 0.000 0.799 222 E CB -0.141 29.462 29.700 -0.160 0.000 0.748 222 E HN 0.405 nan 8.360 nan 0.000 0.449 223 L N 0.634 121.472 121.223 -0.641 0.000 2.017 223 L HA -0.207 4.160 4.340 0.045 0.000 0.208 223 L C 2.487 179.138 176.870 -0.366 0.000 1.073 223 L CA 1.042 55.450 54.840 -0.719 0.000 0.745 223 L CB -0.406 40.731 42.059 -1.535 0.000 0.894 223 L HN 0.176 nan 8.230 nan 0.000 0.432 224 I N -0.370 119.977 120.570 -0.371 0.000 2.252 224 I HA -0.267 3.930 4.170 0.045 0.000 0.245 224 I C 2.815 178.713 176.117 -0.366 0.000 1.102 224 I CA 1.577 62.678 61.300 -0.331 0.000 1.385 224 I CB -0.312 37.406 38.000 -0.470 0.000 1.064 224 I HN 0.333 nan 8.210 nan 0.000 0.414 225 S N 0.941 116.301 115.700 -0.568 0.000 2.406 225 S HA -0.177 4.320 4.470 0.045 0.000 0.228 225 S C 2.200 176.652 174.600 -0.247 0.000 1.020 225 S CA 0.576 58.329 58.200 -0.745 0.000 0.965 225 S CB -0.407 62.300 63.200 -0.821 0.000 0.798 225 S HN 0.367 nan 8.310 nan 0.000 0.488 226 R N 1.359 121.771 120.500 -0.145 0.000 2.073 226 R HA -0.140 4.227 4.340 0.045 0.000 0.234 226 R C 1.358 177.637 176.300 -0.034 0.000 1.134 226 R CA 2.067 58.133 56.100 -0.057 0.000 0.952 226 R CB -0.711 29.550 30.300 -0.065 0.000 0.850 226 R HN 0.384 nan 8.270 nan 0.000 0.433 227 D N 0.569 120.970 120.400 0.002 0.000 2.123 227 D HA -0.159 4.508 4.640 0.045 0.000 0.196 227 D C 1.905 178.157 176.300 -0.081 0.000 0.992 227 D CA 1.098 55.113 54.000 0.025 0.000 0.833 227 D CB -0.204 40.827 40.800 0.384 0.000 0.954 227 D HN 0.264 nan 8.370 nan 0.000 0.455 228 E N 0.359 120.642 120.200 0.139 0.000 2.077 228 E HA -0.090 4.288 4.350 0.045 0.000 0.193 228 E C 2.276 178.985 176.600 0.181 0.000 0.989 228 E CA 1.022 57.589 56.400 0.278 0.000 0.800 228 E CB -0.787 29.088 29.700 0.290 0.000 0.746 228 E HN 0.358 nan 8.360 nan 0.000 0.452 229 G N 1.466 110.322 108.800 0.093 0.000 2.446 229 G HA2 -0.262 3.726 3.960 0.045 0.000 0.217 229 G HA3 -0.262 3.726 3.960 0.045 0.000 0.217 229 G C 1.669 176.638 174.900 0.115 0.000 1.168 229 G CA 0.907 46.070 45.100 0.105 0.000 0.771 229 G HN 0.256 nan 8.290 nan 0.000 0.551 230 L N 0.086 121.343 121.223 0.057 0.000 2.046 230 L HA -0.041 4.326 4.340 0.045 0.000 0.208 230 L C 2.703 179.740 176.870 0.279 0.000 1.077 230 L CA 2.143 57.050 54.840 0.112 0.000 0.747 230 L CB -0.555 41.511 42.059 0.012 0.000 0.896 230 L HN 0.444 nan 8.230 nan 0.000 0.432 231 H N -2.864 116.451 119.070 0.407 0.000 2.357 231 H HA -0.178 4.405 4.556 0.045 0.000 0.301 231 H C 2.436 177.999 175.328 0.392 0.000 1.082 231 H CA 1.378 57.725 56.048 0.498 0.000 1.342 231 H CB -0.448 29.541 29.762 0.378 0.000 1.389 231 H HN 0.516 nan 8.280 nan 0.000 0.511 232 C N 1.151 120.665 119.300 0.355 0.000 2.429 232 C HA -0.157 4.330 4.460 0.045 0.000 0.277 232 C C 2.181 177.301 174.990 0.216 0.000 1.262 232 C CA 1.419 60.578 59.018 0.236 0.000 1.733 232 C CB -0.680 27.161 27.740 0.167 0.000 2.010 232 C HN 0.555 nan 8.230 nan 0.000 0.483 233 D N -0.489 120.036 120.400 0.208 0.000 2.178 233 D HA -0.114 4.554 4.640 0.045 0.000 0.201 233 D C 1.760 178.146 176.300 0.144 0.000 0.980 233 D CA 1.159 55.253 54.000 0.157 0.000 0.842 233 D CB -0.577 40.312 40.800 0.148 0.000 0.948 233 D HN 0.608 nan 8.370 nan 0.000 0.472 234 F N 1.472 121.441 119.950 0.033 0.000 2.163 234 F HA -0.019 4.535 4.527 0.045 0.000 0.297 234 F C 2.224 178.008 175.800 -0.026 0.000 1.094 234 F CA 1.182 59.071 58.000 -0.185 0.000 1.290 234 F CB -0.253 38.341 39.000 -0.677 0.000 1.017 234 F HN -0.070 nan 8.300 nan 0.000 0.483 235 A N -0.590 122.366 122.820 0.227 0.000 1.908 235 A HA -0.239 4.109 4.320 0.045 0.000 0.218 235 A C 2.316 179.938 177.584 0.063 0.000 1.181 235 A CA 1.897 54.045 52.037 0.186 0.000 0.627 235 A CB -1.694 17.567 19.000 0.435 0.000 0.818 235 A HN 0.556 nan 8.150 nan 0.000 0.445 236 C N -1.459 117.881 119.300 0.067 0.000 2.435 236 C HA -0.003 4.484 4.460 0.045 0.000 0.279 236 C C 2.482 177.523 174.990 0.086 0.000 1.321 236 C CA 0.940 60.006 59.018 0.080 0.000 1.752 236 C CB -1.363 26.415 27.740 0.063 0.000 1.959 236 C HN 0.653 nan 8.230 nan 0.000 0.500 237 L N 0.583 121.784 121.223 -0.037 0.000 2.017 237 L HA -0.094 4.273 4.340 0.045 0.000 0.208 237 L C 2.437 179.312 176.870 0.009 0.000 1.073 237 L CA 2.044 56.857 54.840 -0.046 0.000 0.745 237 L CB -0.724 41.210 42.059 -0.209 0.000 0.894 237 L HN 0.170 nan 8.230 nan 0.000 0.432 238 M N -1.480 117.991 119.600 -0.214 0.000 2.106 238 M HA -0.269 4.239 4.480 0.045 0.000 0.259 238 M C 2.385 178.794 176.300 0.181 0.000 1.068 238 M CA 1.663 56.916 55.300 -0.078 0.000 1.100 238 M CB -1.594 30.939 32.600 -0.112 0.000 1.351 238 M HN 0.307 nan 8.290 nan 0.000 0.404 239 F N 1.587 121.552 119.950 0.025 0.000 2.202 239 F HA -0.227 4.328 4.527 0.047 0.000 0.301 239 F C 2.326 178.166 175.800 0.065 0.000 1.082 239 F CA 1.602 59.633 58.000 0.052 0.000 1.313 239 F CB -0.326 38.697 39.000 0.039 0.000 1.024 239 F HN 0.287 nan 8.300 nan 0.000 0.495 240 Q N -1.584 118.268 119.800 0.086 0.000 2.291 240 Q HA -0.176 4.191 4.340 0.045 0.000 0.205 240 Q C 0.766 176.646 176.000 -0.201 0.000 0.970 240 Q CA 1.003 56.748 55.803 -0.097 0.000 0.876 240 Q CB -0.201 28.484 28.738 -0.088 0.000 0.935 240 Q HN 0.520 nan 8.270 nan 0.000 0.455 241 Y N -0.152 120.103 120.300 -0.075 0.000 2.532 241 Y HA 0.207 4.784 4.550 0.045 0.000 0.283 241 Y C 0.073 175.952 175.900 -0.036 0.000 1.181 241 Y CA -0.095 57.983 58.100 -0.037 0.000 1.256 241 Y CB 0.255 38.704 38.460 -0.019 0.000 1.112 241 Y HN -0.034 nan 8.280 nan 0.000 0.521 242 L N -0.363 120.855 121.223 -0.008 0.000 2.292 242 L HA 0.209 4.577 4.340 0.045 0.000 0.284 242 L C 1.011 177.843 176.870 -0.063 0.000 1.065 242 L CA -0.450 54.378 54.840 -0.020 0.000 0.806 242 L CB 1.497 43.479 42.059 -0.129 0.000 1.175 242 L HN -0.011 nan 8.230 nan 0.000 0.431 243 V N 2.177 122.086 119.914 -0.009 0.000 2.346 243 V HA -0.147 4.000 4.120 0.045 0.000 0.244 243 V C 0.564 176.644 176.094 -0.024 0.000 1.037 243 V CA 1.312 63.599 62.300 -0.020 0.000 1.029 243 V CB -0.428 31.395 31.823 0.000 0.000 0.663 243 V HN 0.789 nan 8.190 nan 0.000 0.454 244 N N 1.439 120.143 118.700 0.007 0.000 2.527 244 N HA 0.403 5.171 4.740 0.045 0.000 0.236 244 N C -0.554 174.975 175.510 0.032 0.000 0.999 244 N CA -0.366 52.698 53.050 0.025 0.000 0.935 244 N CB 0.770 39.286 38.487 0.050 0.000 1.132 244 N HN 0.550 nan 8.380 nan 0.000 0.511 245 K N 0.857 121.261 120.400 0.005 0.000 2.295 245 K HA 0.696 5.044 4.320 0.045 0.000 0.239 245 K C -2.852 173.843 176.600 0.159 0.000 0.991 245 K CA -1.823 54.493 56.287 0.049 0.000 0.845 245 K CB 0.944 33.320 32.500 -0.206 0.000 1.197 245 K HN 0.065 nan 8.250 nan 0.000 0.441 246 P HA 0.064 nan 4.420 nan 0.000 0.276 246 P C -0.586 176.821 177.300 0.179 0.000 1.244 246 P CA -0.655 62.548 63.100 0.171 0.000 0.801 246 P CB 1.034 32.802 31.700 0.114 0.000 1.006 247 S N -0.027 115.729 115.700 0.094 0.000 2.558 247 S HA -0.087 4.410 4.470 0.045 0.000 0.291 247 S C 1.458 176.039 174.600 -0.031 0.000 1.306 247 S CA -0.038 58.205 58.200 0.072 0.000 1.056 247 S CB -0.077 63.141 63.200 0.030 0.000 0.836 247 S HN 0.589 nan 8.310 nan 0.000 0.504 248 E N 2.416 122.625 120.200 0.016 0.000 2.097 248 E HA -0.249 4.129 4.350 0.045 0.000 0.196 248 E C 1.816 178.251 176.600 -0.275 0.000 1.000 248 E CA 1.690 57.935 56.400 -0.259 0.000 0.804 248 E CB -0.214 29.543 29.700 0.094 0.000 0.740 248 E HN 0.833 nan 8.360 nan 0.000 0.454 249 E N 0.429 120.554 120.200 -0.125 0.000 2.065 249 E HA -0.297 4.080 4.350 0.045 0.000 0.201 249 E C 2.213 178.726 176.600 -0.145 0.000 1.016 249 E CA 1.603 57.939 56.400 -0.107 0.000 0.818 249 E CB -0.133 29.541 29.700 -0.043 0.000 0.749 249 E HN 0.046 nan 8.360 nan 0.000 0.453 250 R N 0.307 120.724 120.500 -0.137 0.000 2.075 250 R HA -0.083 4.285 4.340 0.045 0.000 0.232 250 R C 2.408 178.524 176.300 -0.307 0.000 1.126 250 R CA 1.354 57.357 56.100 -0.161 0.000 0.963 250 R CB -0.773 29.477 30.300 -0.084 0.000 0.858 250 R HN 0.114 nan 8.270 nan 0.000 0.435 251 V N 0.782 120.470 119.914 -0.377 0.000 2.392 251 V HA -0.233 3.914 4.120 0.045 0.000 0.249 251 V C 2.330 178.162 176.094 -0.437 0.000 1.059 251 V CA 2.141 64.143 62.300 -0.496 0.000 1.051 251 V CB -0.520 30.789 31.823 -0.857 0.000 0.658 251 V HN 0.315 nan 8.190 nan 0.000 0.455 252 R N -0.189 120.084 120.500 -0.377 0.000 2.092 252 R HA -0.140 4.227 4.340 0.045 0.000 0.231 252 R C 2.370 178.538 176.300 -0.220 0.000 1.119 252 R CA 1.536 57.466 56.100 -0.282 0.000 0.970 252 R CB -0.245 29.911 30.300 -0.241 0.000 0.864 252 R HN 0.619 nan 8.270 nan 0.000 0.440 253 E N 0.518 120.578 120.200 -0.233 0.000 2.051 253 E HA -0.182 4.195 4.350 0.045 0.000 0.192 253 E C 2.000 178.401 176.600 -0.332 0.000 0.991 253 E CA 1.170 57.465 56.400 -0.175 0.000 0.799 253 E CB -0.081 29.561 29.700 -0.097 0.000 0.748 253 E HN 0.307 nan 8.360 nan 0.000 0.449 254 I N 0.802 120.945 120.570 -0.711 0.000 2.142 254 I HA -0.290 3.907 4.170 0.045 0.000 0.240 254 I C 2.367 178.386 176.117 -0.163 0.000 1.078 254 I CA 1.141 61.935 61.300 -0.844 0.000 1.343 254 I CB -0.234 37.247 38.000 -0.865 0.000 1.046 254 I HN 0.103 nan 8.210 nan 0.000 0.405 255 I N -0.013 120.449 120.570 -0.179 0.000 2.133 255 I HA -0.237 3.960 4.170 0.045 0.000 0.238 255 I C 2.468 178.579 176.117 -0.010 0.000 1.074 255 I CA 1.200 62.442 61.300 -0.096 0.000 1.342 255 I CB -0.338 37.579 38.000 -0.140 0.000 1.053 255 I HN -0.021 nan 8.210 nan 0.000 0.404 256 V N 0.669 120.594 119.914 0.019 0.000 2.688 256 V HA -0.300 3.847 4.120 0.045 0.000 0.256 256 V C 2.125 178.312 176.094 0.156 0.000 1.084 256 V CA 1.830 64.216 62.300 0.143 0.000 1.103 256 V CB -0.709 31.180 31.823 0.110 0.000 0.688 256 V HN 0.477 nan 8.190 nan 0.000 0.480 257 D N 0.177 120.688 120.400 0.184 0.000 2.123 257 D HA -0.079 4.589 4.640 0.045 0.000 0.200 257 D C 2.233 178.653 176.300 0.199 0.000 0.976 257 D CA 1.410 55.590 54.000 0.301 0.000 0.831 257 D CB 0.162 41.309 40.800 0.577 0.000 0.974 257 D HN 0.401 nan 8.370 nan 0.000 0.469 258 A N 0.435 123.266 122.820 0.019 0.000 1.933 258 A HA -0.129 4.219 4.320 0.045 0.000 0.218 258 A C 2.559 180.093 177.584 -0.084 0.000 1.175 258 A CA 1.460 53.292 52.037 -0.342 0.000 0.628 258 A CB -0.722 17.672 19.000 -1.011 0.000 0.814 258 A HN 0.193 nan 8.150 nan 0.000 0.444 259 V N -0.065 119.826 119.914 -0.038 0.000 2.295 259 V HA -0.283 3.865 4.120 0.045 0.000 0.246 259 V C 2.469 178.579 176.094 0.027 0.000 1.049 259 V CA 2.423 64.718 62.300 -0.009 0.000 1.024 259 V CB -0.774 31.051 31.823 0.004 0.000 0.648 259 V HN 0.473 nan 8.190 nan 0.000 0.447 260 K N 0.221 120.663 120.400 0.072 0.000 2.034 260 K HA -0.188 4.159 4.320 0.045 0.000 0.214 260 K C 1.854 178.505 176.600 0.085 0.000 1.051 260 K CA 2.010 58.346 56.287 0.082 0.000 0.931 260 K CB -0.606 31.966 32.500 0.120 0.000 0.715 260 K HN 0.451 nan 8.250 nan 0.000 0.446 261 I N -0.163 120.476 120.570 0.114 0.000 2.252 261 I HA -0.239 3.958 4.170 0.045 0.000 0.245 261 I C 2.303 178.511 176.117 0.151 0.000 1.102 261 I CA 1.248 62.621 61.300 0.122 0.000 1.385 261 I CB -0.187 37.870 38.000 0.095 0.000 1.064 261 I HN 0.208 nan 8.210 nan 0.000 0.414 262 E N 0.939 121.249 120.200 0.184 0.000 2.072 262 E HA -0.228 4.149 4.350 0.045 0.000 0.191 262 E C 2.185 178.827 176.600 0.071 0.000 0.985 262 E CA 1.418 57.920 56.400 0.170 0.000 0.801 262 E CB -0.040 29.777 29.700 0.195 0.000 0.750 262 E HN 0.405 nan 8.360 nan 0.000 0.452 263 Q N -0.001 119.824 119.800 0.042 0.000 2.084 263 Q HA -0.212 4.155 4.340 0.045 0.000 0.202 263 Q C 2.167 178.159 176.000 -0.012 0.000 0.978 263 Q CA 1.620 57.423 55.803 0.001 0.000 0.844 263 Q CB -0.151 28.574 28.738 -0.022 0.000 0.898 263 Q HN 0.414 nan 8.270 nan 0.000 0.426 264 E N 0.159 120.368 120.200 0.014 0.000 2.058 264 E HA -0.229 4.149 4.350 0.045 0.000 0.194 264 E C 1.730 178.326 176.600 -0.007 0.000 0.997 264 E CA 1.019 57.426 56.400 0.013 0.000 0.801 264 E CB -0.144 29.583 29.700 0.044 0.000 0.746 264 E HN 0.275 nan 8.360 nan 0.000 0.450 265 F N 1.248 121.055 119.950 -0.238 0.000 2.046 265 F HA -0.140 4.412 4.527 0.042 0.000 0.297 265 F C 1.844 177.454 175.800 -0.317 0.000 1.123 265 F CA 1.528 59.265 58.000 -0.439 0.000 1.199 265 F CB -0.413 37.979 39.000 -1.012 0.000 0.972 265 F HN 0.030 nan 8.300 nan 0.000 0.474 266 L N -0.247 120.698 121.223 -0.463 0.000 2.554 266 L HA -0.016 4.351 4.340 0.045 0.000 0.226 266 L C 1.952 178.687 176.870 -0.224 0.000 1.137 266 L CA 1.185 55.756 54.840 -0.448 0.000 0.863 266 L CB -0.535 41.385 42.059 -0.232 0.000 0.985 266 L HN 0.437 nan 8.230 nan 0.000 0.451 267 T N -5.760 108.697 114.554 -0.162 0.000 2.987 267 T HA 0.105 4.482 4.350 0.045 0.000 0.248 267 T C 1.450 176.097 174.700 -0.088 0.000 0.997 267 T CA -0.148 61.889 62.100 -0.105 0.000 1.013 267 T CB 0.268 69.095 68.868 -0.069 0.000 1.077 267 T HN 0.176 nan 8.240 nan 0.000 0.483 268 E N 1.318 121.471 120.200 -0.078 0.000 2.079 268 E HA 0.368 4.745 4.350 0.045 0.000 0.191 268 E C 2.477 179.052 176.600 -0.042 0.000 0.961 268 E CA 0.720 57.093 56.400 -0.044 0.000 0.823 268 E CB -0.023 29.668 29.700 -0.014 0.000 0.789 268 E HN 0.533 nan 8.360 nan 0.000 0.459 269 A N 0.881 123.669 122.820 -0.052 0.000 1.878 269 A HA 0.054 4.401 4.320 0.045 0.000 0.213 269 A C 1.200 178.763 177.584 -0.035 0.000 1.192 269 A CA 0.579 52.617 52.037 0.002 0.000 0.619 269 A CB 0.141 19.201 19.000 0.100 0.000 0.837 269 A HN 0.173 nan 8.150 nan 0.000 0.446 270 L N 1.000 122.082 121.223 -0.235 0.000 2.488 270 L HA 0.448 4.816 4.340 0.045 0.000 0.250 270 L C -2.943 173.848 176.870 -0.132 0.000 1.280 270 L CA -2.382 52.338 54.840 -0.201 0.000 0.929 270 L CB 1.452 43.231 42.059 -0.467 0.000 1.200 270 L HN -0.068 nan 8.230 nan 0.000 0.495 271 P HA 0.097 nan 4.420 nan 0.000 0.276 271 P C 1.172 178.411 177.300 -0.100 0.000 1.230 271 P CA -0.232 62.818 63.100 -0.084 0.000 0.776 271 P CB 1.057 32.704 31.700 -0.088 0.000 0.888 272 V N 1.021 120.820 119.914 -0.191 0.000 3.078 272 V HA -0.056 4.091 4.120 0.045 0.000 0.265 272 V C 2.110 177.941 176.094 -0.438 0.000 1.122 272 V CA 1.861 63.905 62.300 -0.426 0.000 1.141 272 V CB -1.901 29.719 31.823 -0.339 0.000 0.735 272 V HN 0.612 nan 8.190 nan 0.000 0.498 273 G N 1.121 109.754 108.800 -0.279 0.000 2.503 273 G HA2 -0.270 3.718 3.960 0.045 0.000 0.221 273 G HA3 -0.270 3.718 3.960 0.045 0.000 0.221 273 G C 1.489 176.246 174.900 -0.239 0.000 1.131 273 G CA 1.438 46.402 45.100 -0.227 0.000 0.756 273 G HN 0.558 nan 8.290 nan 0.000 0.572 274 L N 0.328 121.403 121.223 -0.248 0.000 2.189 274 L HA -0.062 4.305 4.340 0.045 0.000 0.214 274 L C 2.104 178.811 176.870 -0.271 0.000 1.097 274 L CA 1.011 55.731 54.840 -0.200 0.000 0.764 274 L CB -0.302 41.729 42.059 -0.046 0.000 0.900 274 L HN 0.515 nan 8.230 nan 0.000 0.436 275 I N -4.172 116.117 120.570 -0.467 0.000 3.654 275 I HA 0.488 4.685 4.170 0.045 0.000 0.337 275 I C 1.011 176.997 176.117 -0.218 0.000 1.568 275 I CA 0.021 61.120 61.300 -0.335 0.000 1.115 275 I CB 0.347 38.087 38.000 -0.433 0.000 1.300 275 I HN 0.052 nan 8.210 nan 0.000 0.471 276 G N 1.278 109.953 108.800 -0.209 0.000 2.155 276 G HA2 -0.276 3.711 3.960 0.045 0.000 0.257 276 G HA3 -0.276 3.711 3.960 0.045 0.000 0.257 276 G C 0.121 174.832 174.900 -0.315 0.000 0.983 276 G CA 0.506 45.534 45.100 -0.120 0.000 0.676 276 G HN 0.485 nan 8.290 nan 0.000 0.528 277 M N -0.017 119.214 119.600 -0.615 0.000 2.368 277 M HA 0.315 4.823 4.480 0.045 0.000 0.311 277 M C 0.464 176.522 176.300 -0.403 0.000 1.168 277 M CA -0.722 54.090 55.300 -0.814 0.000 1.044 277 M CB 0.903 32.913 32.600 -0.983 0.000 1.506 277 M HN 0.128 nan 8.290 nan 0.000 0.475 278 N N 0.209 118.737 118.700 -0.286 0.000 2.434 278 N HA 0.159 4.926 4.740 0.045 0.000 0.272 278 N C 0.136 175.593 175.510 -0.089 0.000 1.040 278 N CA -0.206 52.765 53.050 -0.133 0.000 0.956 278 N CB 1.362 39.814 38.487 -0.057 0.000 1.108 278 N HN 0.717 nan 8.380 nan 0.000 0.481 279 C N 3.311 122.559 119.300 -0.087 0.000 2.432 279 C HA -0.073 4.414 4.460 0.045 0.000 0.277 279 C C 2.680 177.647 174.990 -0.037 0.000 1.249 279 C CA 0.249 59.228 59.018 -0.065 0.000 1.725 279 C CB -0.902 26.796 27.740 -0.070 0.000 2.028 279 C HN 0.783 nan 8.230 nan 0.000 0.477 280 I N 0.756 121.303 120.570 -0.039 0.000 2.091 280 I HA -0.284 3.914 4.170 0.045 0.000 0.239 280 I C 2.425 178.516 176.117 -0.044 0.000 1.061 280 I CA 1.750 63.027 61.300 -0.039 0.000 1.317 280 I CB -0.529 37.450 38.000 -0.036 0.000 1.031 280 I HN 0.326 nan 8.210 nan 0.000 0.401 281 L N -0.746 120.455 121.223 -0.037 0.000 2.129 281 L HA -0.268 4.099 4.340 0.045 0.000 0.212 281 L C 2.588 179.413 176.870 -0.075 0.000 1.087 281 L CA 1.252 56.041 54.840 -0.086 0.000 0.757 281 L CB -0.504 41.543 42.059 -0.019 0.000 0.896 281 L HN 0.387 nan 8.230 nan 0.000 0.434 282 M N 0.141 119.795 119.600 0.091 0.000 2.123 282 M HA -0.151 4.357 4.480 0.045 0.000 0.263 282 M C 2.141 178.505 176.300 0.107 0.000 1.069 282 M CA 1.776 57.194 55.300 0.197 0.000 1.133 282 M CB -0.269 32.423 32.600 0.154 0.000 1.356 282 M HN -0.070 nan 8.290 nan 0.000 0.415 283 K N -0.476 119.932 120.400 0.014 0.000 2.113 283 K HA -0.269 4.079 4.320 0.045 0.000 0.208 283 K C 2.191 178.736 176.600 -0.092 0.000 1.047 283 K CA 1.975 58.235 56.287 -0.044 0.000 0.928 283 K CB -0.342 32.117 32.500 -0.069 0.000 0.716 283 K HN 0.590 nan 8.250 nan 0.000 0.446 284 Q N -0.176 119.572 119.800 -0.087 0.000 2.083 284 Q HA -0.198 4.169 4.340 0.045 0.000 0.198 284 Q C 2.027 177.978 176.000 -0.082 0.000 0.969 284 Q CA 1.274 57.009 55.803 -0.114 0.000 0.838 284 Q CB -0.119 28.541 28.738 -0.129 0.000 0.900 284 Q HN 0.356 nan 8.270 nan 0.000 0.436 285 Y N 1.098 121.276 120.300 -0.203 0.000 2.128 285 Y HA -0.275 4.302 4.550 0.045 0.000 0.284 285 Y C 1.901 177.840 175.900 0.065 0.000 1.154 285 Y CA 1.644 59.671 58.100 -0.121 0.000 1.149 285 Y CB -0.243 38.147 38.460 -0.116 0.000 0.976 285 Y HN 0.144 nan 8.280 nan 0.000 0.505 286 I N 0.719 121.300 120.570 0.019 0.000 2.315 286 I HA -0.299 3.898 4.170 0.045 0.000 0.251 286 I C 2.135 178.144 176.117 -0.180 0.000 1.125 286 I CA 1.800 63.063 61.300 -0.063 0.000 1.392 286 I CB -1.275 36.719 38.000 -0.010 0.000 1.065 286 I HN 0.459 nan 8.210 nan 0.000 0.424 287 E N 0.104 120.160 120.200 -0.241 0.000 2.076 287 E HA -0.186 4.192 4.350 0.045 0.000 0.190 287 E C 2.132 178.705 176.600 -0.045 0.000 0.979 287 E CA 0.713 56.913 56.400 -0.333 0.000 0.807 287 E CB -0.252 29.056 29.700 -0.652 0.000 0.761 287 E HN 0.403 nan 8.360 nan 0.000 0.454 288 F N 1.620 121.457 119.950 -0.188 0.000 2.065 288 F HA -0.275 4.279 4.527 0.045 0.000 0.298 288 F C 2.106 177.801 175.800 -0.175 0.000 1.112 288 F CA 1.269 59.175 58.000 -0.157 0.000 1.212 288 F CB -0.392 38.484 39.000 -0.206 0.000 0.975 288 F HN -0.214 nan 8.300 nan 0.000 0.476 289 V N 0.730 120.475 119.914 -0.282 0.000 2.332 289 V HA -0.344 3.803 4.120 0.045 0.000 0.248 289 V C 2.758 178.713 176.094 -0.232 0.000 1.055 289 V CA 1.989 64.096 62.300 -0.322 0.000 1.038 289 V CB -1.470 30.197 31.823 -0.260 0.000 0.651 289 V HN 0.567 nan 8.190 nan 0.000 0.450 290 A N -0.654 122.087 122.820 -0.131 0.000 1.930 290 A HA -0.209 4.138 4.320 0.045 0.000 0.217 290 A C 1.983 179.545 177.584 -0.037 0.000 1.175 290 A CA 1.787 53.802 52.037 -0.037 0.000 0.627 290 A CB -0.553 18.510 19.000 0.104 0.000 0.815 290 A HN 0.526 nan 8.150 nan 0.000 0.443 291 D N -0.614 119.765 120.400 -0.035 0.000 2.117 291 D HA -0.145 4.522 4.640 0.045 0.000 0.197 291 D C 2.077 178.272 176.300 -0.175 0.000 0.987 291 D CA 1.183 55.135 54.000 -0.080 0.000 0.829 291 D CB -0.291 40.471 40.800 -0.062 0.000 0.961 291 D HN 0.463 nan 8.370 nan 0.000 0.460 292 R N -0.055 120.248 120.500 -0.328 0.000 2.091 292 R HA -0.152 4.216 4.340 0.045 0.000 0.238 292 R C 2.214 178.420 176.300 -0.156 0.000 1.136 292 R CA 0.915 56.829 56.100 -0.310 0.000 0.959 292 R CB -0.381 29.640 30.300 -0.464 0.000 0.856 292 R HN 0.135 nan 8.270 nan 0.000 0.437 293 L N 0.919 122.062 121.223 -0.132 0.000 2.056 293 L HA -0.109 4.258 4.340 0.045 0.000 0.207 293 L C 1.948 178.786 176.870 -0.054 0.000 1.078 293 L CA 1.571 56.363 54.840 -0.080 0.000 0.749 293 L CB -0.387 41.622 42.059 -0.083 0.000 0.901 293 L HN 0.228 nan 8.230 nan 0.000 0.433 294 L N -1.630 119.559 121.223 -0.055 0.000 2.012 294 L HA -0.233 4.134 4.340 0.045 0.000 0.210 294 L C 2.407 179.331 176.870 0.090 0.000 1.073 294 L CA 1.229 56.071 54.840 0.003 0.000 0.748 294 L CB -0.664 41.370 42.059 -0.042 0.000 0.891 294 L HN 0.115 nan 8.230 nan 0.000 0.431 295 V N -0.726 119.197 119.914 0.016 0.000 2.515 295 V HA -0.219 3.928 4.120 0.045 0.000 0.250 295 V C 2.452 178.552 176.094 0.009 0.000 1.058 295 V CA 1.455 63.761 62.300 0.010 0.000 1.064 295 V CB -0.472 31.333 31.823 -0.030 0.000 0.675 295 V HN 0.425 nan 8.190 nan 0.000 0.461 296 E N 0.146 120.347 120.200 0.002 0.000 2.153 296 E HA -0.136 4.242 4.350 0.045 0.000 0.194 296 E C 1.976 178.605 176.600 0.048 0.000 0.988 296 E CA 1.056 57.465 56.400 0.014 0.000 0.811 296 E CB -0.092 29.612 29.700 0.006 0.000 0.746 296 E HN 0.531 nan 8.360 nan 0.000 0.466 297 L N -0.438 120.829 121.223 0.074 0.000 2.599 297 L HA 0.089 4.457 4.340 0.045 0.000 0.230 297 L C 1.283 178.208 176.870 0.092 0.000 1.141 297 L CA 0.450 55.379 54.840 0.149 0.000 0.877 297 L CB 0.011 42.095 42.059 0.041 0.000 1.009 297 L HN 0.191 nan 8.230 nan 0.000 0.447 298 G N -0.604 108.175 108.800 -0.035 0.000 2.132 298 G HA2 -0.272 3.715 3.960 0.045 0.000 0.234 298 G HA3 -0.272 3.715 3.960 0.045 0.000 0.234 298 G C -0.024 174.631 174.900 -0.408 0.000 0.989 298 G CA -0.377 44.587 45.100 -0.226 0.000 0.676 298 G HN 0.193 nan 8.290 nan 0.000 0.522 299 F N 1.063 121.014 119.950 0.002 0.000 2.557 299 F HA 0.754 5.312 4.527 0.052 0.000 0.336 299 F C 1.142 176.917 175.800 -0.042 0.000 1.058 299 F CA -0.307 57.681 58.000 -0.019 0.000 0.988 299 F CB 1.407 40.386 39.000 -0.036 0.000 1.275 299 F HN 0.234 nan 8.300 nan 0.000 0.488 300 S N -0.073 115.722 115.700 0.158 0.000 2.645 300 S HA 0.456 4.954 4.470 0.045 0.000 0.266 300 S C -0.465 174.140 174.600 0.008 0.000 1.258 300 S CA -1.036 57.195 58.200 0.052 0.000 0.990 300 S CB 0.733 63.950 63.200 0.028 0.000 0.967 300 S HN 0.527 nan 8.310 nan 0.000 0.556 301 K N -0.212 120.174 120.400 -0.025 0.000 2.219 301 K HA 0.311 4.659 4.320 0.045 0.000 0.258 301 K C 0.641 177.165 176.600 -0.126 0.000 1.008 301 K CA -0.211 56.038 56.287 -0.063 0.000 0.928 301 K CB 0.914 33.394 32.500 -0.033 0.000 0.983 301 K HN 0.432 nan 8.250 nan 0.000 0.484 302 V N 1.352 121.121 119.914 -0.243 0.000 2.911 302 V HA 0.007 4.154 4.120 0.045 0.000 0.237 302 V C 0.835 176.700 176.094 -0.382 0.000 1.156 302 V CA 0.729 62.777 62.300 -0.420 0.000 1.180 302 V CB -0.045 31.326 31.823 -0.753 0.000 0.932 302 V HN 0.719 nan 8.190 nan 0.000 0.483 303 F N 0.639 120.572 119.950 -0.028 0.000 2.530 303 F HA 0.292 4.841 4.527 0.037 0.000 0.292 303 F C 1.411 177.206 175.800 -0.008 0.000 1.109 303 F CA 0.247 58.236 58.000 -0.018 0.000 1.450 303 F CB -0.145 38.842 39.000 -0.021 0.000 1.114 303 F HN 0.139 nan 8.300 nan 0.000 0.560 304 Q N -0.722 119.164 119.800 0.145 0.000 2.480 304 Q HA -0.202 4.165 4.340 0.045 0.000 0.265 304 Q C 0.122 176.193 176.000 0.117 0.000 1.072 304 Q CA 0.888 56.750 55.803 0.098 0.000 1.018 304 Q CB -2.431 26.346 28.738 0.064 0.000 1.433 304 Q HN 0.410 nan 8.270 nan 0.000 0.513 305 A N 0.640 123.554 122.820 0.157 0.000 2.309 305 A HA 0.421 4.768 4.320 0.045 0.000 0.290 305 A C 0.446 178.132 177.584 0.169 0.000 1.206 305 A CA -0.268 51.840 52.037 0.120 0.000 0.850 305 A CB 0.418 19.465 19.000 0.080 0.000 1.118 305 A HN 0.236 nan 8.150 nan 0.000 0.523 306 E N 1.393 121.649 120.200 0.093 0.000 2.392 306 E HA 0.041 4.419 4.350 0.045 0.000 0.259 306 E C -0.062 176.469 176.600 -0.115 0.000 1.108 306 E CA -0.564 55.876 56.400 0.066 0.000 0.916 306 E CB 0.584 30.280 29.700 -0.006 0.000 0.989 306 E HN 0.678 nan 8.360 nan 0.000 0.432 307 N N 2.575 120.998 118.700 -0.461 0.000 2.431 307 N HA 0.029 4.796 4.740 0.045 0.000 0.265 307 N C -1.798 173.431 175.510 -0.467 0.000 1.184 307 N CA -1.575 50.989 53.050 -0.810 0.000 0.943 307 N CB 0.803 38.449 38.487 -1.403 0.000 1.080 307 N HN 0.225 nan 8.380 nan 0.000 0.477 308 P HA 0.104 nan 4.420 nan 0.000 0.240 308 P C -0.667 176.425 177.300 -0.347 0.000 1.190 308 P CA 0.444 63.259 63.100 -0.474 0.000 0.781 308 P CB 0.134 31.444 31.700 -0.650 0.000 0.931 309 F N 2.150 121.928 119.950 -0.286 0.000 2.308 309 F HA 0.162 4.715 4.527 0.045 0.000 0.370 309 F C 1.421 176.907 175.800 -0.523 0.000 1.100 309 F CA -1.973 55.703 58.000 -0.540 0.000 1.108 309 F CB 0.470 38.813 39.000 -1.096 0.000 1.293 309 F HN -0.201 nan 8.300 nan 0.000 0.478 310 D N 2.839 123.190 120.400 -0.083 0.000 2.160 310 D HA -0.338 4.329 4.640 0.045 0.000 0.189 310 D C 1.918 178.175 176.300 -0.072 0.000 1.003 310 D CA 1.973 55.950 54.000 -0.039 0.000 0.846 310 D CB -1.288 39.558 40.800 0.076 0.000 0.949 310 D HN 0.477 nan 8.370 nan 0.000 0.446 311 F N -0.205 119.775 119.950 0.050 0.000 2.307 311 F HA -0.005 4.549 4.527 0.045 0.000 0.301 311 F C 1.273 177.025 175.800 -0.079 0.000 1.076 311 F CA 0.154 58.148 58.000 -0.011 0.000 1.383 311 F CB -0.639 38.352 39.000 -0.014 0.000 1.055 311 F HN -0.169 nan 8.300 nan 0.000 0.526 312 M N 0.000 119.287 119.600 -0.522 0.000 2.572 312 M HA 0.000 4.507 4.480 0.045 0.000 0.227 312 M CA 0.000 55.108 55.300 -0.319 0.000 0.988 312 M CB 0.000 32.445 32.600 -0.258 0.000 1.302 312 M HN 0.000 nan 8.290 nan 0.000 0.411