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 3gok_1_L DATA FIRST_RESID 46 DATA SEQUENCE FHVKSGLQIK KNAIIDDYKV TSQVLGLGIN GKVLQIFNKR TQEKFALKML DATA SEQUENCE QDCPKARREV ELHWRASQCP HIVRIVDVYE NLYAGRKCLL IVMECLDGGE DATA SEQUENCE LFSRIQDRGX XAFTEREASE IMKSIGEAIQ YLHSINIAHR DVKPENLLYT DATA SEQUENCE SKRPNAILKL TDFGFAKETT XXXXXXXXXX XPYYVAPEVL GPEKYDKSCD DATA SEQUENCE MWSLGVIMYI LLCGYPPFYX XXXXXXXPGM KTRIRMGQYE FPNPEWSEVS DATA SEQUENCE EEVKMLIRNL LKTEPTQRMT ITEFMNHPWI MQSTKVPQTP LHTSRVLKED DATA SEQUENCE KERWE 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 46 F HA 0.000 nan 4.527 nan 0.000 0.279 46 F C 0.000 175.934 175.800 0.223 0.000 0.967 46 F CA 0.000 58.081 58.000 0.134 0.000 1.383 46 F CB 0.000 39.045 39.000 0.075 0.000 1.145 47 H N 3.875 122.892 119.070 -0.088 0.000 2.690 47 H HA 0.600 5.155 4.556 -0.001 0.000 0.289 47 H C -0.267 175.017 175.328 -0.073 0.000 1.089 47 H CA -0.759 55.273 56.048 -0.027 0.000 1.299 47 H CB 0.780 30.525 29.762 -0.028 0.000 1.405 47 H HN 0.296 nan 8.280 nan 0.000 0.463 48 V N 0.706 120.710 119.914 0.149 0.000 2.547 48 V HA 0.607 4.727 4.120 -0.001 0.000 0.299 48 V C -0.073 176.081 176.094 0.100 0.000 1.040 48 V CA -0.984 61.383 62.300 0.112 0.000 0.913 48 V CB 2.259 34.180 31.823 0.163 0.000 0.992 48 V HN 0.354 nan 8.190 nan 0.000 0.449 49 K N 2.340 122.790 120.400 0.083 0.000 2.208 49 K HA 0.548 4.867 4.320 -0.001 0.000 0.247 49 K C 0.108 176.778 176.600 0.115 0.000 0.953 49 K CA -0.297 56.032 56.287 0.070 0.000 0.837 49 K CB 2.139 34.652 32.500 0.022 0.000 1.131 49 K HN 1.061 nan 8.250 nan 0.000 0.431 50 S N -0.154 115.634 115.700 0.146 0.000 2.579 50 S HA 0.354 4.823 4.470 -0.001 0.000 0.275 50 S C 0.692 175.503 174.600 0.351 0.000 1.345 50 S CA -0.532 57.787 58.200 0.200 0.000 1.031 50 S CB 0.891 64.197 63.200 0.177 0.000 0.892 50 S HN 0.625 nan 8.310 nan 0.000 0.529 51 G N 0.287 109.246 108.800 0.265 0.000 2.535 51 G HA2 0.470 4.430 3.960 -0.001 0.000 0.282 51 G HA3 0.470 4.430 3.960 -0.001 0.000 0.282 51 G C -0.780 174.138 174.900 0.031 0.000 1.350 51 G CA -0.894 44.378 45.100 0.286 0.000 1.039 51 G HN 0.763 nan 8.290 nan 0.000 0.509 52 L N -0.281 120.710 121.223 -0.388 0.000 2.260 52 L HA 0.462 4.801 4.340 -0.001 0.000 0.289 52 L C -0.014 176.554 176.870 -0.503 0.000 1.057 52 L CA -0.593 53.679 54.840 -0.947 0.000 0.811 52 L CB 1.347 42.636 42.059 -1.284 0.000 1.184 52 L HN 0.436 nan 8.230 nan 0.000 0.429 53 Q N 5.316 124.850 119.800 -0.443 0.000 2.390 53 Q HA 0.402 4.741 4.340 -0.001 0.000 0.249 53 Q C -0.985 174.819 176.000 -0.326 0.000 0.996 53 Q CA -0.223 55.405 55.803 -0.293 0.000 0.899 53 Q CB 0.551 29.165 28.738 -0.207 0.000 1.216 53 Q HN 0.621 nan 8.270 nan 0.000 0.465 54 I N 4.261 124.664 120.570 -0.278 0.000 2.452 54 I HA 0.133 4.303 4.170 -0.001 0.000 0.287 54 I C 0.435 176.402 176.117 -0.250 0.000 1.079 54 I CA -0.203 60.936 61.300 -0.269 0.000 1.387 54 I CB 0.485 38.367 38.000 -0.196 0.000 1.404 54 I HN 0.498 nan 8.210 nan 0.000 0.522 55 K N 6.218 126.400 120.400 -0.363 0.000 2.298 55 K HA 0.160 4.479 4.320 -0.001 0.000 0.280 55 K C 0.709 177.212 176.600 -0.162 0.000 1.032 55 K CA -0.491 55.588 56.287 -0.347 0.000 0.958 55 K CB 1.513 33.577 32.500 -0.726 0.000 0.978 55 K HN 0.395 nan 8.250 nan 0.000 0.472 56 K N 1.286 121.653 120.400 -0.055 0.000 2.367 56 K HA 0.011 4.330 4.320 -0.001 0.000 0.195 56 K C 0.575 177.221 176.600 0.078 0.000 1.060 56 K CA 0.205 56.500 56.287 0.013 0.000 1.022 56 K CB 0.075 32.571 32.500 -0.008 0.000 0.894 56 K HN 0.723 nan 8.250 nan 0.000 0.540 57 N N 1.477 120.238 118.700 0.103 0.000 2.371 57 N HA 0.032 4.771 4.740 -0.001 0.000 0.243 57 N C -0.204 175.408 175.510 0.170 0.000 1.287 57 N CA -0.009 53.112 53.050 0.119 0.000 0.911 57 N CB 0.675 39.227 38.487 0.108 0.000 1.142 57 N HN -0.130 nan 8.380 nan 0.000 0.451 58 A N 1.152 124.027 122.820 0.093 0.000 2.511 58 A HA 0.069 4.388 4.320 -0.001 0.000 0.242 58 A C 1.500 179.068 177.584 -0.027 0.000 1.069 58 A CA -0.507 51.556 52.037 0.043 0.000 0.763 58 A CB -0.337 18.677 19.000 0.023 0.000 1.001 58 A HN 0.858 nan 8.150 nan 0.000 0.498 59 I N 2.684 123.143 120.570 -0.186 0.000 2.361 59 I HA -0.213 3.957 4.170 -0.001 0.000 0.251 59 I C 1.927 177.935 176.117 -0.183 0.000 1.133 59 I CA 1.774 62.779 61.300 -0.493 0.000 1.413 59 I CB -0.071 37.509 38.000 -0.699 0.000 1.073 59 I HN 0.834 nan 8.210 nan 0.000 0.424 60 I N -2.204 118.312 120.570 -0.090 0.000 3.083 60 I HA -0.164 4.005 4.170 -0.001 0.000 0.273 60 I C 1.349 177.460 176.117 -0.011 0.000 1.297 60 I CA 0.958 62.243 61.300 -0.026 0.000 1.452 60 I CB -0.705 37.287 38.000 -0.012 0.000 1.078 60 I HN 0.079 nan 8.210 nan 0.000 0.484 61 D N 1.870 122.261 120.400 -0.015 0.000 2.183 61 D HA -0.123 4.516 4.640 -0.001 0.000 0.203 61 D C 1.557 177.836 176.300 -0.035 0.000 0.969 61 D CA 1.212 55.208 54.000 -0.007 0.000 0.842 61 D CB -0.046 40.764 40.800 0.016 0.000 0.957 61 D HN 0.506 nan 8.370 nan 0.000 0.484 62 D N -1.684 118.677 120.400 -0.065 0.000 2.422 62 D HA 0.037 4.676 4.640 -0.001 0.000 0.218 62 D C -0.048 175.999 176.300 -0.422 0.000 1.047 62 D CA 0.258 54.124 54.000 -0.224 0.000 0.885 62 D CB 0.670 41.344 40.800 -0.210 0.000 1.035 62 D HN 0.220 nan 8.370 nan 0.000 0.502 63 Y N 0.383 120.646 120.300 -0.062 0.000 2.536 63 Y HA 0.348 4.897 4.550 -0.001 0.000 0.347 63 Y C 0.175 176.081 175.900 0.011 0.000 1.000 63 Y CA -1.166 56.922 58.100 -0.019 0.000 1.051 63 Y CB 1.915 40.325 38.460 -0.084 0.000 1.259 63 Y HN -0.445 nan 8.280 nan 0.000 0.468 64 K N 1.703 122.250 120.400 0.245 0.000 2.234 64 K HA 0.585 4.904 4.320 -0.001 0.000 0.277 64 K C -1.604 175.123 176.600 0.213 0.000 1.038 64 K CA -0.398 56.010 56.287 0.200 0.000 0.888 64 K CB 0.681 33.312 32.500 0.217 0.000 1.091 64 K HN 0.518 nan 8.250 nan 0.000 0.467 65 V N 5.293 125.278 119.914 0.118 0.000 2.318 65 V HA 0.127 4.247 4.120 -0.001 0.000 0.271 65 V C 0.581 176.724 176.094 0.081 0.000 1.030 65 V CA -0.682 61.656 62.300 0.063 0.000 0.844 65 V CB 0.594 32.407 31.823 -0.016 0.000 1.015 65 V HN 1.005 nan 8.190 nan 0.000 0.460 66 T N 1.647 116.271 114.554 0.116 0.000 2.788 66 T HA 0.244 4.594 4.350 -0.001 0.000 0.280 66 T C 0.863 175.593 174.700 0.051 0.000 0.984 66 T CA 0.116 62.284 62.100 0.114 0.000 0.972 66 T CB 1.407 70.391 68.868 0.193 0.000 1.039 66 T HN 0.737 nan 8.240 nan 0.000 0.530 67 S N -0.730 115.000 115.700 0.051 0.000 2.651 67 S HA 0.196 4.665 4.470 -0.001 0.000 0.246 67 S C 0.300 174.920 174.600 0.033 0.000 1.039 67 S CA -0.702 57.516 58.200 0.030 0.000 1.013 67 S CB -0.381 62.837 63.200 0.030 0.000 0.861 67 S HN 0.839 nan 8.310 nan 0.000 0.485 68 Q N 2.038 121.864 119.800 0.042 0.000 2.281 68 Q HA 0.278 4.617 4.340 -0.001 0.000 0.267 68 Q C -0.803 175.210 176.000 0.021 0.000 1.053 68 Q CA -0.236 55.591 55.803 0.040 0.000 0.905 68 Q CB 0.702 29.474 28.738 0.056 0.000 1.195 68 Q HN 0.346 nan 8.270 nan 0.000 0.398 69 V N 6.947 126.876 119.914 0.024 0.000 2.479 69 V HA -0.054 4.066 4.120 -0.001 0.000 0.281 69 V C 1.069 177.176 176.094 0.021 0.000 1.031 69 V CA 0.485 62.797 62.300 0.020 0.000 1.038 69 V CB 0.768 32.607 31.823 0.026 0.000 0.981 69 V HN 0.869 nan 8.190 nan 0.000 0.478 70 L N 4.460 125.692 121.223 0.016 0.000 2.640 70 L HA 0.509 4.849 4.340 -0.001 0.000 0.230 70 L C 0.899 177.789 176.870 0.032 0.000 1.123 70 L CA 0.515 55.367 54.840 0.020 0.000 0.900 70 L CB 0.221 42.284 42.059 0.007 0.000 1.146 70 L HN 0.870 nan 8.230 nan 0.000 0.484 71 G N -0.081 108.740 108.800 0.034 0.000 2.358 71 G HA2 0.320 4.279 3.960 -0.001 0.000 0.301 71 G HA3 0.320 4.279 3.960 -0.001 0.000 0.301 71 G C -2.047 172.878 174.900 0.042 0.000 1.539 71 G CA -0.808 44.317 45.100 0.042 0.000 0.893 71 G HN -0.168 nan 8.290 nan 0.000 0.636 72 L N 1.697 122.948 121.223 0.045 0.000 2.280 72 L HA 0.661 5.001 4.340 -0.001 0.000 0.287 72 L C 1.159 178.065 176.870 0.060 0.000 1.023 72 L CA 0.116 54.984 54.840 0.048 0.000 0.819 72 L CB 1.498 43.583 42.059 0.042 0.000 1.212 72 L HN 0.886 nan 8.230 nan 0.000 0.420 73 G N 2.000 110.841 108.800 0.068 0.000 2.547 73 G HA2 0.344 4.304 3.960 -0.001 0.000 0.291 73 G HA3 0.344 4.304 3.960 -0.001 0.000 0.291 73 G C 1.007 175.966 174.900 0.097 0.000 1.211 73 G CA -0.272 44.881 45.100 0.089 0.000 0.950 73 G HN 0.767 nan 8.290 nan 0.000 0.504 74 I N -1.624 119.025 120.570 0.132 0.000 2.361 74 I HA -0.023 4.147 4.170 -0.001 0.000 0.251 74 I C 0.865 177.041 176.117 0.098 0.000 1.133 74 I CA 1.252 62.652 61.300 0.166 0.000 1.413 74 I CB -0.237 37.964 38.000 0.335 0.000 1.073 74 I HN 0.537 nan 8.210 nan 0.000 0.424 75 N N 0.509 119.252 118.700 0.071 0.000 2.752 75 N HA 0.544 5.283 4.740 -0.001 0.000 0.260 75 N C -0.157 175.380 175.510 0.045 0.000 1.562 75 N CA -0.204 52.871 53.050 0.042 0.000 0.788 75 N CB 0.954 39.448 38.487 0.012 0.000 1.192 75 N HN 0.534 nan 8.380 nan 0.000 0.503 76 G N 1.772 110.600 108.800 0.047 0.000 2.697 76 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.684 76 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.684 76 G C -1.003 173.922 174.900 0.042 0.000 1.274 76 G CA -1.167 43.958 45.100 0.041 0.000 0.806 76 G HN 0.537 nan 8.290 nan 0.000 0.644 77 K N -0.151 120.269 120.400 0.032 0.000 2.102 77 K HA 0.764 5.083 4.320 -0.001 0.000 0.244 77 K C -0.193 176.418 176.600 0.018 0.000 1.021 77 K CA -0.908 55.396 56.287 0.029 0.000 0.913 77 K CB 1.686 34.201 32.500 0.026 0.000 1.062 77 K HN 0.444 nan 8.250 nan 0.000 0.485 78 V N 2.427 122.353 119.914 0.020 0.000 2.417 78 V HA 0.330 4.450 4.120 -0.001 0.000 0.291 78 V C -0.294 175.796 176.094 -0.006 0.000 1.024 78 V CA -0.842 61.463 62.300 0.010 0.000 0.861 78 V CB 0.900 32.740 31.823 0.029 0.000 0.985 78 V HN 0.575 nan 8.190 nan 0.000 0.436 79 L N 3.220 124.424 121.223 -0.031 0.000 2.322 79 L HA 0.626 4.965 4.340 -0.001 0.000 0.269 79 L C -0.207 176.621 176.870 -0.070 0.000 1.012 79 L CA -0.863 53.952 54.840 -0.041 0.000 0.815 79 L CB 1.782 43.811 42.059 -0.050 0.000 1.295 79 L HN 0.571 nan 8.230 nan 0.000 0.438 80 Q N 2.618 122.370 119.800 -0.081 0.000 2.286 80 Q HA 0.602 4.941 4.340 -0.001 0.000 0.257 80 Q C -0.980 174.874 176.000 -0.242 0.000 0.941 80 Q CA -0.051 55.648 55.803 -0.174 0.000 0.912 80 Q CB 1.033 29.680 28.738 -0.151 0.000 1.192 80 Q HN 0.489 nan 8.270 nan 0.000 0.410 81 I N -0.553 119.805 120.570 -0.352 0.000 3.074 81 I HA 0.697 4.867 4.170 -0.001 0.000 0.310 81 I C -1.373 174.500 176.117 -0.407 0.000 1.153 81 I CA -1.274 59.874 61.300 -0.255 0.000 0.993 81 I CB 1.923 39.864 38.000 -0.100 0.000 1.237 81 I HN 0.456 nan 8.210 nan 0.000 0.443 82 F N 1.346 121.441 119.950 0.241 0.000 2.540 82 F HA 0.403 4.929 4.527 -0.001 0.000 0.317 82 F C 0.206 176.211 175.800 0.343 0.000 1.104 82 F CA -0.588 57.574 58.000 0.269 0.000 0.913 82 F CB 1.726 40.808 39.000 0.137 0.000 1.170 82 F HN 0.550 nan 8.300 nan 0.000 0.450 83 N N 2.948 121.976 118.700 0.547 0.000 2.427 83 N HA 0.007 4.746 4.740 -0.001 0.000 0.269 83 N C 1.132 176.700 175.510 0.096 0.000 1.235 83 N CA 0.066 53.239 53.050 0.205 0.000 0.934 83 N CB 0.614 39.282 38.487 0.301 0.000 1.121 83 N HN 0.615 nan 8.380 nan 0.000 0.480 84 K N 2.457 122.837 120.400 -0.033 0.000 2.020 84 K HA -0.224 4.095 4.320 -0.001 0.000 0.212 84 K C 1.752 178.348 176.600 -0.006 0.000 1.050 84 K CA 1.350 57.634 56.287 -0.004 0.000 0.929 84 K CB 0.048 32.525 32.500 -0.039 0.000 0.714 84 K HN 0.557 nan 8.250 nan 0.000 0.443 85 R N -0.535 119.941 120.500 -0.040 0.000 2.073 85 R HA -0.062 4.278 4.340 -0.001 0.000 0.229 85 R C 1.999 178.309 176.300 0.018 0.000 1.120 85 R CA 1.352 57.443 56.100 -0.016 0.000 0.967 85 R CB -0.102 30.178 30.300 -0.033 0.000 0.862 85 R HN 0.105 nan 8.270 nan 0.000 0.436 86 T N -0.391 114.191 114.554 0.048 0.000 3.060 86 T HA 0.020 4.370 4.350 -0.001 0.000 0.249 86 T C 0.311 175.071 174.700 0.099 0.000 1.079 86 T CA 0.124 62.272 62.100 0.081 0.000 1.013 86 T CB 0.257 69.195 68.868 0.117 0.000 0.975 86 T HN 0.200 nan 8.240 nan 0.000 0.518 87 Q N 0.115 119.986 119.800 0.119 0.000 2.261 87 Q HA -0.166 4.173 4.340 -0.001 0.000 0.155 87 Q C 0.183 176.317 176.000 0.223 0.000 0.598 87 Q CA 1.291 57.170 55.803 0.127 0.000 1.376 87 Q CB -1.294 27.474 28.738 0.050 0.000 1.356 87 Q HN 0.740 nan 8.270 nan 0.000 0.947 88 E N 1.744 122.065 120.200 0.201 0.000 2.415 88 E HA 0.109 4.459 4.350 -0.001 0.000 0.262 88 E C 0.134 176.791 176.600 0.096 0.000 1.038 88 E CA 0.157 56.625 56.400 0.115 0.000 0.921 88 E CB 0.510 30.232 29.700 0.037 0.000 0.950 88 E HN 0.174 nan 8.360 nan 0.000 0.438 89 K N 2.564 122.873 120.400 -0.151 0.000 2.130 89 K HA 0.433 4.752 4.320 -0.001 0.000 0.268 89 K C -0.930 175.313 176.600 -0.596 0.000 0.983 89 K CA -0.449 55.670 56.287 -0.280 0.000 0.893 89 K CB 1.010 33.389 32.500 -0.202 0.000 1.066 89 K HN 0.228 nan 8.250 nan 0.000 0.450 90 F N -0.160 119.691 119.950 -0.166 0.000 2.692 90 F HA 0.566 5.092 4.527 -0.001 0.000 0.320 90 F C -0.765 174.929 175.800 -0.176 0.000 1.123 90 F CA -1.154 56.780 58.000 -0.110 0.000 0.961 90 F CB 2.116 41.083 39.000 -0.057 0.000 1.383 90 F HN 0.702 nan 8.300 nan 0.000 0.483 91 A N 1.357 124.238 122.820 0.103 0.000 2.342 91 A HA 0.806 5.125 4.320 -0.001 0.000 0.323 91 A C -1.977 175.582 177.584 -0.041 0.000 1.125 91 A CA -0.585 51.452 52.037 -0.001 0.000 0.785 91 A CB 1.435 20.449 19.000 0.023 0.000 1.221 91 A HN 0.695 nan 8.150 nan 0.000 0.463 92 L N 1.747 122.921 121.223 -0.082 0.000 2.349 92 L HA 0.596 4.935 4.340 -0.001 0.000 0.278 92 L C -0.261 176.569 176.870 -0.067 0.000 0.996 92 L CA -0.248 54.523 54.840 -0.115 0.000 0.825 92 L CB 1.422 43.375 42.059 -0.176 0.000 1.243 92 L HN 0.681 nan 8.230 nan 0.000 0.412 93 K N 5.896 126.269 120.400 -0.045 0.000 2.235 93 K HA 0.520 4.839 4.320 -0.001 0.000 0.266 93 K C -1.168 175.416 176.600 -0.027 0.000 0.980 93 K CA -0.557 55.723 56.287 -0.013 0.000 0.849 93 K CB 1.113 33.632 32.500 0.031 0.000 1.098 93 K HN 0.711 nan 8.250 nan 0.000 0.445 94 M N 6.195 125.779 119.600 -0.027 0.000 2.129 94 M HA 0.345 4.824 4.480 -0.001 0.000 0.348 94 M C -1.138 175.162 176.300 -0.000 0.000 1.116 94 M CA -0.692 54.585 55.300 -0.037 0.000 1.022 94 M CB 0.959 33.517 32.600 -0.071 0.000 1.599 94 M HN 0.475 nan 8.290 nan 0.000 0.449 95 L N 2.512 123.739 121.223 0.007 0.000 2.381 95 L HA 0.480 4.820 4.340 -0.001 0.000 0.268 95 L C -0.211 176.677 176.870 0.030 0.000 0.997 95 L CA -0.799 54.055 54.840 0.023 0.000 0.818 95 L CB 2.206 44.279 42.059 0.023 0.000 1.310 95 L HN 0.599 nan 8.230 nan 0.000 0.416 96 Q N 1.989 121.810 119.800 0.036 0.000 2.279 96 Q HA 0.074 4.413 4.340 -0.001 0.000 0.256 96 Q C -0.808 175.207 176.000 0.024 0.000 0.937 96 Q CA -0.579 55.248 55.803 0.041 0.000 0.933 96 Q CB 1.306 30.070 28.738 0.042 0.000 1.189 96 Q HN 0.447 nan 8.270 nan 0.000 0.417 97 D N 2.726 123.140 120.400 0.024 0.000 2.493 97 D HA 0.054 4.694 4.640 -0.001 0.000 0.240 97 D C -0.547 175.757 176.300 0.006 0.000 1.142 97 D CA 0.418 54.425 54.000 0.012 0.000 0.872 97 D CB 0.130 40.937 40.800 0.012 0.000 1.173 97 D HN 0.666 nan 8.370 nan 0.000 0.467 98 C N 2.392 121.692 119.300 0.000 0.000 3.167 98 C HA 0.382 4.841 4.460 -0.001 0.000 0.348 98 C C -2.024 172.962 174.990 -0.007 0.000 1.394 98 C CA -0.845 58.170 59.018 -0.004 0.000 1.204 98 C CB 0.853 28.590 27.740 -0.006 0.000 1.467 98 C HN 0.369 nan 8.230 nan 0.000 0.446 99 P HA -0.113 nan 4.420 nan 0.000 0.216 99 P C 1.381 178.673 177.300 -0.012 0.000 1.150 99 P CA 1.880 64.974 63.100 -0.011 0.000 0.837 99 P CB 0.045 31.737 31.700 -0.014 0.000 0.786 100 K N -0.110 120.279 120.400 -0.019 0.000 2.009 100 K HA -0.106 4.213 4.320 -0.001 0.000 0.210 100 K C 2.317 178.911 176.600 -0.010 0.000 1.049 100 K CA 1.713 57.984 56.287 -0.027 0.000 0.929 100 K CB -0.616 31.857 32.500 -0.045 0.000 0.714 100 K HN 0.015 nan 8.250 nan 0.000 0.440 101 A N 1.481 124.299 122.820 -0.003 0.000 1.902 101 A HA -0.147 4.173 4.320 -0.001 0.000 0.217 101 A C 2.015 179.607 177.584 0.014 0.000 1.181 101 A CA 1.142 53.186 52.037 0.011 0.000 0.623 101 A CB -0.335 18.671 19.000 0.010 0.000 0.818 101 A HN 0.167 nan 8.150 nan 0.000 0.443 102 R N -0.589 119.914 120.500 0.005 0.000 2.105 102 R HA -0.121 4.219 4.340 -0.001 0.000 0.239 102 R C 2.286 178.595 176.300 0.015 0.000 1.135 102 R CA 1.657 57.758 56.100 0.002 0.000 0.967 102 R CB -0.536 29.761 30.300 -0.005 0.000 0.861 102 R HN 0.641 nan 8.270 nan 0.000 0.442 103 R N 0.799 121.311 120.500 0.021 0.000 2.075 103 R HA -0.101 4.239 4.340 -0.001 0.000 0.226 103 R C 2.151 178.492 176.300 0.068 0.000 1.114 103 R CA 1.361 57.484 56.100 0.037 0.000 0.972 103 R CB -0.051 30.265 30.300 0.026 0.000 0.869 103 R HN 0.261 nan 8.270 nan 0.000 0.437 104 E N -0.148 120.097 120.200 0.076 0.000 2.049 104 E HA -0.208 4.141 4.350 -0.001 0.000 0.198 104 E C 1.753 178.430 176.600 0.128 0.000 1.007 104 E CA 2.035 58.515 56.400 0.134 0.000 0.809 104 E CB 0.017 29.796 29.700 0.132 0.000 0.749 104 E HN 0.177 nan 8.360 nan 0.000 0.450 105 V N 1.489 121.449 119.914 0.077 0.000 2.343 105 V HA -0.226 3.893 4.120 -0.001 0.000 0.247 105 V C 2.522 178.665 176.094 0.081 0.000 1.051 105 V CA 2.008 64.337 62.300 0.048 0.000 1.036 105 V CB -0.606 31.212 31.823 -0.008 0.000 0.654 105 V HN 0.321 nan 8.190 nan 0.000 0.451 106 E N 0.180 120.423 120.200 0.071 0.000 2.031 106 E HA -0.183 4.166 4.350 -0.001 0.000 0.193 106 E C 2.234 178.916 176.600 0.136 0.000 0.994 106 E CA 1.496 57.956 56.400 0.099 0.000 0.800 106 E CB -0.226 29.512 29.700 0.063 0.000 0.752 106 E HN 0.536 nan 8.360 nan 0.000 0.447 107 L N -0.549 120.733 121.223 0.098 0.000 2.027 107 L HA -0.184 4.155 4.340 -0.001 0.000 0.206 107 L C 2.671 179.488 176.870 -0.089 0.000 1.074 107 L CA 1.391 56.276 54.840 0.075 0.000 0.745 107 L CB -0.601 41.551 42.059 0.154 0.000 0.898 107 L HN 0.294 nan 8.230 nan 0.000 0.433 108 H N -0.866 117.971 119.070 -0.389 0.000 2.353 108 H HA -0.280 4.275 4.556 -0.001 0.000 0.300 108 H C 2.213 177.345 175.328 -0.325 0.000 1.090 108 H CA 1.701 57.249 56.048 -0.833 0.000 1.327 108 H CB -0.036 29.373 29.762 -0.588 0.000 1.383 108 H HN 0.446 nan 8.280 nan 0.000 0.508 109 W N 1.845 123.093 121.300 -0.085 0.000 2.363 109 W HA -0.206 4.453 4.660 -0.001 0.000 0.296 109 W C 2.100 178.612 176.519 -0.011 0.000 1.212 109 W CA 1.216 58.524 57.345 -0.063 0.000 1.260 109 W CB -0.204 29.217 29.460 -0.066 0.000 1.131 109 W HN 0.189 nan 8.180 nan 0.000 0.530 110 R N 0.523 121.005 120.500 -0.030 0.000 2.096 110 R HA -0.108 4.232 4.340 -0.001 0.000 0.235 110 R C 2.408 178.686 176.300 -0.037 0.000 1.127 110 R CA 2.013 58.069 56.100 -0.073 0.000 0.968 110 R CB -0.628 29.701 30.300 0.049 0.000 0.861 110 R HN 0.112 nan 8.270 nan 0.000 0.440 111 A N -1.114 121.700 122.820 -0.010 0.000 2.218 111 A HA 0.037 4.357 4.320 -0.001 0.000 0.209 111 A C 1.796 179.388 177.584 0.014 0.000 1.168 111 A CA 0.701 52.833 52.037 0.159 0.000 0.804 111 A CB -0.128 18.974 19.000 0.170 0.000 0.834 111 A HN 0.298 nan 8.150 nan 0.000 0.482 112 S N -0.264 115.354 115.700 -0.136 0.000 2.453 112 S HA -0.172 4.297 4.470 -0.001 0.000 0.231 112 S C 1.934 176.404 174.600 -0.217 0.000 1.005 112 S CA 1.357 59.473 58.200 -0.141 0.000 0.949 112 S CB -0.341 62.724 63.200 -0.223 0.000 0.774 112 S HN 0.707 nan 8.310 nan 0.000 0.510 113 Q N 0.165 119.794 119.800 -0.286 0.000 2.135 113 Q HA -0.081 4.258 4.340 -0.001 0.000 0.204 113 Q C 1.424 177.219 176.000 -0.341 0.000 0.981 113 Q CA 0.872 56.508 55.803 -0.277 0.000 0.856 113 Q CB -0.632 27.977 28.738 -0.216 0.000 0.902 113 Q HN 0.653 nan 8.270 nan 0.000 0.425 114 C N 2.514 121.493 119.300 -0.536 0.000 2.538 114 C HA 0.012 4.471 4.460 -0.001 0.000 0.408 114 C C -1.085 173.748 174.990 -0.262 0.000 1.421 114 C CA -1.435 57.235 59.018 -0.580 0.000 1.642 114 C CB 0.348 27.680 27.740 -0.680 0.000 2.553 114 C HN 0.315 nan 8.230 nan 0.000 0.604 115 P HA -0.104 nan 4.420 nan 0.000 0.221 115 P C 0.761 177.854 177.300 -0.346 0.000 1.145 115 P CA 1.623 64.559 63.100 -0.272 0.000 0.795 115 P CB -0.150 31.360 31.700 -0.317 0.000 0.775 116 H N -1.756 117.271 119.070 -0.073 0.000 2.505 116 H HA 0.335 4.890 4.556 -0.001 0.000 0.289 116 H C 0.464 175.778 175.328 -0.023 0.000 1.052 116 H CA -0.126 55.894 56.048 -0.047 0.000 1.156 116 H CB 0.304 30.037 29.762 -0.048 0.000 1.507 116 H HN 0.206 nan 8.280 nan 0.000 0.548 117 I N 0.807 121.417 120.570 0.066 0.000 2.465 117 I HA 0.068 4.238 4.170 -0.001 0.000 0.291 117 I C 0.153 176.341 176.117 0.119 0.000 1.014 117 I CA -0.907 60.465 61.300 0.120 0.000 1.093 117 I CB 3.219 41.322 38.000 0.173 0.000 1.267 117 I HN -0.194 nan 8.210 nan 0.000 0.431 118 V N 7.223 127.243 119.914 0.178 0.000 2.644 118 V HA -0.011 4.109 4.120 -0.001 0.000 0.305 118 V C 0.554 176.796 176.094 0.247 0.000 1.053 118 V CA 0.411 62.831 62.300 0.200 0.000 1.186 118 V CB 0.408 32.373 31.823 0.237 0.000 0.895 118 V HN 0.731 nan 8.190 nan 0.000 0.490 119 R N 5.804 126.389 120.500 0.141 0.000 2.340 119 R HA 0.414 4.753 4.340 -0.001 0.000 0.300 119 R C -0.283 176.071 176.300 0.089 0.000 1.069 119 R CA -0.549 55.607 56.100 0.093 0.000 0.984 119 R CB 0.593 30.926 30.300 0.055 0.000 1.003 119 R HN 0.795 nan 8.270 nan 0.000 0.459 120 I N 5.003 125.601 120.570 0.047 0.000 2.416 120 I HA -0.029 4.140 4.170 -0.001 0.000 0.288 120 I C 1.124 177.320 176.117 0.131 0.000 1.051 120 I CA -0.216 61.106 61.300 0.036 0.000 1.375 120 I CB 1.672 39.696 38.000 0.040 0.000 1.407 120 I HN 0.567 nan 8.210 nan 0.000 0.516 121 V N 4.874 124.827 119.914 0.065 0.000 2.500 121 V HA 0.059 4.178 4.120 -0.001 0.000 0.243 121 V C 0.244 176.346 176.094 0.014 0.000 1.039 121 V CA 1.398 63.724 62.300 0.044 0.000 1.053 121 V CB -0.269 31.512 31.823 -0.071 0.000 0.695 121 V HN 0.743 nan 8.190 nan 0.000 0.463 122 D N -2.031 118.345 120.400 -0.039 0.000 2.654 122 D HA 0.450 5.089 4.640 -0.001 0.000 0.231 122 D C -1.493 174.722 176.300 -0.142 0.000 1.239 122 D CA -0.097 53.833 54.000 -0.117 0.000 0.790 122 D CB 3.049 43.816 40.800 -0.055 0.000 1.480 122 D HN -0.126 nan 8.370 nan 0.000 0.442 123 V N 2.141 121.889 119.914 -0.276 0.000 2.531 123 V HA 0.429 4.548 4.120 -0.001 0.000 0.301 123 V C -0.976 174.945 176.094 -0.288 0.000 1.034 123 V CA -0.665 61.516 62.300 -0.200 0.000 0.865 123 V CB 1.162 32.855 31.823 -0.218 0.000 0.995 123 V HN 0.414 nan 8.190 nan 0.000 0.424 124 Y N 1.927 122.164 120.300 -0.106 0.000 2.420 124 Y HA 0.544 5.093 4.550 -0.001 0.000 0.334 124 Y C 0.426 176.286 175.900 -0.066 0.000 1.094 124 Y CA -0.646 57.409 58.100 -0.076 0.000 1.126 124 Y CB 1.720 40.142 38.460 -0.062 0.000 1.217 124 Y HN 0.623 nan 8.280 nan 0.000 0.462 125 E N 3.148 123.397 120.200 0.082 0.000 2.145 125 E HA 0.365 4.715 4.350 -0.001 0.000 0.262 125 E C -1.450 175.194 176.600 0.072 0.000 0.883 125 E CA -0.303 56.126 56.400 0.048 0.000 0.748 125 E CB 0.519 30.219 29.700 0.000 0.000 1.140 125 E HN 0.842 nan 8.360 nan 0.000 0.417 126 N N 3.176 121.919 118.700 0.072 0.000 2.577 126 N HA 0.466 5.205 4.740 -0.001 0.000 0.285 126 N C -1.141 174.414 175.510 0.075 0.000 1.309 126 N CA -0.824 52.270 53.050 0.073 0.000 0.798 126 N CB 1.593 40.117 38.487 0.063 0.000 1.463 126 N HN 0.261 nan 8.380 nan 0.000 0.518 127 L N 2.009 123.281 121.223 0.082 0.000 2.272 127 L HA 0.365 4.705 4.340 -0.001 0.000 0.289 127 L C -1.362 175.605 176.870 0.161 0.000 1.032 127 L CA -0.515 54.380 54.840 0.092 0.000 0.810 127 L CB 0.481 42.574 42.059 0.057 0.000 1.205 127 L HN 0.527 nan 8.230 nan 0.000 0.422 128 Y N 3.859 124.160 120.300 0.002 0.000 2.332 128 Y HA 0.520 5.069 4.550 -0.001 0.000 0.326 128 Y C 0.384 176.285 175.900 0.001 0.000 0.978 128 Y CA -1.072 57.028 58.100 0.000 0.000 1.205 128 Y CB 1.505 39.964 38.460 -0.002 0.000 1.131 128 Y HN 0.697 nan 8.280 nan 0.000 0.462 129 A N 4.176 126.773 122.820 -0.372 0.000 2.519 129 A HA 0.013 4.332 4.320 -0.001 0.000 0.297 129 A C 1.577 179.065 177.584 -0.159 0.000 1.472 129 A CA 1.506 53.346 52.037 -0.329 0.000 0.739 129 A CB -2.054 16.638 19.000 -0.513 0.000 1.096 129 A HN 2.476 nan 8.150 nan 0.000 0.414 130 G N -1.479 107.275 108.800 -0.076 0.000 2.269 130 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.277 130 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.277 130 G C 0.220 175.105 174.900 -0.025 0.000 1.008 130 G CA 1.500 46.578 45.100 -0.037 0.000 0.774 130 G HN 1.279 nan 8.290 nan 0.000 0.511 131 R N -0.688 119.802 120.500 -0.017 0.000 2.740 131 R HA 0.542 4.881 4.340 -0.001 0.000 0.282 131 R C 0.372 176.698 176.300 0.044 0.000 0.969 131 R CA -0.911 55.194 56.100 0.008 0.000 0.918 131 R CB 1.286 31.587 30.300 0.001 0.000 1.175 131 R HN 0.153 nan 8.270 nan 0.000 0.464 132 K N 0.941 121.362 120.400 0.036 0.000 2.355 132 K HA 0.238 4.557 4.320 -0.001 0.000 0.270 132 K C -0.866 175.768 176.600 0.056 0.000 1.003 132 K CA 0.115 56.427 56.287 0.042 0.000 0.957 132 K CB 0.702 33.216 32.500 0.024 0.000 0.939 132 K HN 0.432 nan 8.250 nan 0.000 0.482 133 C N 3.310 122.643 119.300 0.056 0.000 2.608 133 C HA 0.324 4.783 4.460 -0.001 0.000 0.325 133 C C -1.198 173.812 174.990 0.033 0.000 1.147 133 C CA -1.056 57.995 59.018 0.055 0.000 1.359 133 C CB 0.924 28.708 27.740 0.072 0.000 1.912 133 C HN 0.554 nan 8.230 nan 0.000 0.466 134 L N 4.562 125.798 121.223 0.020 0.000 2.265 134 L HA 0.566 4.905 4.340 -0.001 0.000 0.288 134 L C -0.229 176.644 176.870 0.006 0.000 1.058 134 L CA 0.232 55.078 54.840 0.009 0.000 0.809 134 L CB 0.772 42.830 42.059 -0.002 0.000 1.179 134 L HN 0.553 nan 8.230 nan 0.000 0.429 135 L N 5.644 126.878 121.223 0.019 0.000 2.325 135 L HA 0.555 4.894 4.340 -0.001 0.000 0.281 135 L C -0.209 176.667 176.870 0.010 0.000 1.004 135 L CA -0.386 54.451 54.840 -0.006 0.000 0.823 135 L CB 1.755 43.791 42.059 -0.037 0.000 1.236 135 L HN 0.398 nan 8.230 nan 0.000 0.415 136 I N 3.723 124.275 120.570 -0.030 0.000 2.321 136 I HA 0.320 4.489 4.170 -0.001 0.000 0.291 136 I C -0.235 175.835 176.117 -0.078 0.000 0.998 136 I CA -0.784 60.486 61.300 -0.050 0.000 1.227 136 I CB 1.956 39.917 38.000 -0.065 0.000 1.368 136 I HN 0.225 nan 8.210 nan 0.000 0.466 137 V N 7.625 127.483 119.914 -0.093 0.000 2.383 137 V HA 0.444 4.563 4.120 -0.001 0.000 0.275 137 V C 0.277 176.324 176.094 -0.077 0.000 1.036 137 V CA -0.390 61.811 62.300 -0.166 0.000 0.889 137 V CB 1.127 32.756 31.823 -0.323 0.000 0.985 137 V HN 0.698 nan 8.190 nan 0.000 0.459 138 M N 2.893 122.493 119.600 0.000 0.000 2.644 138 M HA 0.693 5.172 4.480 -0.001 0.000 0.304 138 M C -0.126 176.313 176.300 0.232 0.000 1.215 138 M CA -0.883 54.470 55.300 0.088 0.000 0.871 138 M CB 1.956 34.598 32.600 0.071 0.000 1.740 138 M HN 0.703 nan 8.290 nan 0.000 0.464 139 E N 0.341 120.693 120.200 0.254 0.000 2.459 139 E HA 0.081 4.430 4.350 -0.001 0.000 0.264 139 E C -1.056 175.613 176.600 0.115 0.000 1.055 139 E CA -0.510 56.037 56.400 0.245 0.000 0.957 139 E CB 0.754 30.547 29.700 0.154 0.000 0.952 139 E HN 0.663 nan 8.360 nan 0.000 0.448 140 C N 4.406 123.702 119.300 -0.007 0.000 2.303 140 C HA 0.278 4.737 4.460 -0.001 0.000 0.341 140 C C 0.249 175.232 174.990 -0.012 0.000 1.244 140 C CA -0.595 58.399 59.018 -0.040 0.000 1.765 140 C CB -1.419 26.235 27.740 -0.144 0.000 2.379 140 C HN 0.660 nan 8.230 nan 0.000 0.530 141 L N 6.390 127.625 121.223 0.020 0.000 2.556 141 L HA 0.262 4.601 4.340 -0.001 0.000 0.245 141 L C 0.686 177.581 176.870 0.042 0.000 1.174 141 L CA -0.055 54.809 54.840 0.039 0.000 1.117 141 L CB -0.046 42.044 42.059 0.051 0.000 1.409 141 L HN 0.748 nan 8.230 nan 0.000 0.411 142 D N -0.939 119.477 120.400 0.028 0.000 2.349 142 D HA -0.046 4.593 4.640 -0.001 0.000 0.224 142 D C 1.805 178.133 176.300 0.046 0.000 1.029 142 D CA 0.192 54.209 54.000 0.028 0.000 0.879 142 D CB 0.307 41.112 40.800 0.009 0.000 0.906 142 D HN 0.364 nan 8.370 nan 0.000 0.528 143 G N -0.225 108.621 108.800 0.077 0.000 2.559 143 G HA2 0.306 4.266 3.960 -0.001 0.000 0.216 143 G HA3 0.306 4.266 3.960 -0.001 0.000 0.216 143 G C 1.010 175.985 174.900 0.126 0.000 1.126 143 G CA 0.025 45.185 45.100 0.100 0.000 0.778 143 G HN 0.717 nan 8.290 nan 0.000 0.543 144 G N -0.391 108.477 108.800 0.113 0.000 2.760 144 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.246 144 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.246 144 G C -0.258 174.717 174.900 0.126 0.000 1.359 144 G CA -0.304 44.858 45.100 0.104 0.000 0.861 144 G HN 0.479 nan 8.290 nan 0.000 0.541 145 E N -0.646 119.615 120.200 0.103 0.000 2.392 145 E HA 0.321 4.670 4.350 -0.001 0.000 0.256 145 E C 1.601 178.245 176.600 0.074 0.000 1.145 145 E CA -0.146 56.297 56.400 0.073 0.000 0.929 145 E CB 1.006 30.770 29.700 0.106 0.000 0.998 145 E HN 0.604 nan 8.360 nan 0.000 0.442 146 L N 1.204 122.379 121.223 -0.081 0.000 2.046 146 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 146 L C 1.578 178.351 176.870 -0.163 0.000 1.077 146 L CA 1.777 56.503 54.840 -0.190 0.000 0.747 146 L CB -0.227 41.502 42.059 -0.550 0.000 0.896 146 L HN 0.580 nan 8.230 nan 0.000 0.432 147 F N -1.168 118.836 119.950 0.091 0.000 2.748 147 F HA -0.003 4.523 4.527 -0.001 0.000 0.299 147 F C 2.255 178.067 175.800 0.020 0.000 1.154 147 F CA 0.490 58.519 58.000 0.049 0.000 1.446 147 F CB -0.181 38.900 39.000 0.135 0.000 1.112 147 F HN 0.050 nan 8.300 nan 0.000 0.584 148 S N -0.199 115.613 115.700 0.187 0.000 2.395 148 S HA -0.054 4.415 4.470 -0.001 0.000 0.225 148 S C 2.014 176.646 174.600 0.053 0.000 1.027 148 S CA 0.541 58.810 58.200 0.116 0.000 0.965 148 S CB -0.105 63.163 63.200 0.114 0.000 0.812 148 S HN 0.317 nan 8.310 nan 0.000 0.482 149 R N 0.635 121.165 120.500 0.050 0.000 2.115 149 R HA 0.046 4.385 4.340 -0.001 0.000 0.230 149 R C 1.860 178.115 176.300 -0.076 0.000 1.111 149 R CA 0.923 57.009 56.100 -0.024 0.000 0.976 149 R CB -0.276 29.983 30.300 -0.067 0.000 0.870 149 R HN 0.326 nan 8.270 nan 0.000 0.445 150 I N 0.720 121.235 120.570 -0.092 0.000 2.252 150 I HA -0.231 3.939 4.170 -0.001 0.000 0.245 150 I C 2.252 178.272 176.117 -0.162 0.000 1.102 150 I CA 1.315 62.469 61.300 -0.243 0.000 1.385 150 I CB -1.105 36.693 38.000 -0.338 0.000 1.064 150 I HN 0.251 nan 8.210 nan 0.000 0.414 151 Q N 0.528 120.281 119.800 -0.079 0.000 2.508 151 Q HA -0.172 4.167 4.340 -0.001 0.000 0.214 151 Q C -0.448 175.518 176.000 -0.056 0.000 0.979 151 Q CA 0.839 56.598 55.803 -0.073 0.000 0.911 151 Q CB 0.090 28.799 28.738 -0.048 0.000 0.969 151 Q HN 0.392 nan 8.270 nan 0.000 0.504 152 D N 0.042 120.410 120.400 -0.053 0.000 2.683 152 D HA 0.262 4.901 4.640 -0.001 0.000 0.309 152 D C -0.563 175.713 176.300 -0.039 0.000 1.238 152 D CA -0.102 53.876 54.000 -0.038 0.000 0.936 152 D CB 0.648 41.430 40.800 -0.029 0.000 1.001 152 D HN 0.082 nan 8.370 nan 0.000 0.505 153 R N -0.229 120.250 120.500 -0.035 0.000 2.994 153 R HA 0.867 5.206 4.340 -0.001 0.000 0.106 153 R C 0.087 176.376 176.300 -0.018 0.000 0.654 153 R CA -0.734 55.352 56.100 -0.022 0.000 0.423 153 R CB 0.456 30.749 30.300 -0.011 0.000 0.572 153 R HN 0.202 nan 8.270 nan 0.000 0.333 158 F N 2.110 122.039 119.950 -0.034 0.000 2.410 158 F HA 0.578 5.105 4.527 -0.001 0.000 0.348 158 F C 1.037 176.823 175.800 -0.023 0.000 1.106 158 F CA 0.654 58.641 58.000 -0.022 0.000 1.163 158 F CB 1.308 40.301 39.000 -0.012 0.000 1.129 158 F HN 0.812 nan 8.300 nan 0.000 0.516 159 T N 0.972 115.225 114.554 -0.501 0.000 2.940 159 T HA 0.228 4.577 4.350 -0.001 0.000 0.288 159 T C 0.735 175.121 174.700 -0.523 0.000 1.033 159 T CA -0.742 61.124 62.100 -0.390 0.000 1.033 159 T CB 1.740 70.478 68.868 -0.216 0.000 1.079 159 T HN 0.818 nan 8.240 nan 0.000 0.496 160 E N 0.392 120.431 120.200 -0.267 0.000 2.118 160 E HA -0.223 4.126 4.350 -0.001 0.000 0.195 160 E C 2.159 178.664 176.600 -0.157 0.000 0.992 160 E CA 0.992 57.314 56.400 -0.129 0.000 0.804 160 E CB -0.010 29.702 29.700 0.021 0.000 0.741 160 E HN 0.692 nan 8.360 nan 0.000 0.458 161 R N 0.552 120.928 120.500 -0.207 0.000 2.092 161 R HA -0.155 4.185 4.340 -0.001 0.000 0.231 161 R C 1.897 178.026 176.300 -0.284 0.000 1.119 161 R CA 1.748 57.697 56.100 -0.251 0.000 0.970 161 R CB 0.003 30.191 30.300 -0.185 0.000 0.864 161 R HN 0.194 nan 8.270 nan 0.000 0.440 162 E N -0.040 119.976 120.200 -0.307 0.000 2.106 162 E HA -0.132 4.217 4.350 -0.001 0.000 0.192 162 E C 1.957 178.448 176.600 -0.182 0.000 0.984 162 E CA 1.003 57.260 56.400 -0.237 0.000 0.806 162 E CB -0.065 29.492 29.700 -0.239 0.000 0.750 162 E HN 0.474 nan 8.360 nan 0.000 0.458 163 A N 0.973 123.604 122.820 -0.316 0.000 1.902 163 A HA -0.231 4.088 4.320 -0.001 0.000 0.217 163 A C 2.261 179.826 177.584 -0.032 0.000 1.181 163 A CA 1.827 53.864 52.037 0.000 0.000 0.623 163 A CB -0.684 18.363 19.000 0.079 0.000 0.818 163 A HN 0.240 nan 8.150 nan 0.000 0.443 164 S N -0.595 114.871 115.700 -0.390 0.000 2.382 164 S HA -0.209 4.260 4.470 -0.001 0.000 0.228 164 S C 1.869 176.222 174.600 -0.412 0.000 1.027 164 S CA 1.810 59.487 58.200 -0.872 0.000 0.991 164 S CB -0.322 62.056 63.200 -1.371 0.000 0.823 164 S HN 0.659 nan 8.310 nan 0.000 0.469 165 E N 0.241 120.290 120.200 -0.252 0.000 2.107 165 E HA 0.011 4.360 4.350 -0.001 0.000 0.191 165 E C 1.990 178.560 176.600 -0.051 0.000 0.982 165 E CA 1.181 57.501 56.400 -0.134 0.000 0.809 165 E CB -0.142 29.506 29.700 -0.086 0.000 0.756 165 E HN 0.571 nan 8.360 nan 0.000 0.459 166 I N 0.464 121.040 120.570 0.009 0.000 2.142 166 I HA -0.278 3.891 4.170 -0.001 0.000 0.240 166 I C 2.247 178.377 176.117 0.021 0.000 1.078 166 I CA 0.764 62.094 61.300 0.050 0.000 1.343 166 I CB -0.179 37.904 38.000 0.137 0.000 1.046 166 I HN 0.197 nan 8.210 nan 0.000 0.405 167 M N 0.495 120.141 119.600 0.075 0.000 2.149 167 M HA -0.230 4.249 4.480 -0.001 0.000 0.261 167 M C 2.258 178.649 176.300 0.152 0.000 1.064 167 M CA 1.656 57.057 55.300 0.168 0.000 1.102 167 M CB -1.151 31.660 32.600 0.352 0.000 1.369 167 M HN 0.202 nan 8.290 nan 0.000 0.408 168 K N 0.082 120.501 120.400 0.031 0.000 2.097 168 K HA -0.122 4.197 4.320 -0.001 0.000 0.205 168 K C 2.098 178.652 176.600 -0.076 0.000 1.050 168 K CA 1.757 58.047 56.287 0.004 0.000 0.938 168 K CB 0.054 32.508 32.500 -0.077 0.000 0.718 168 K HN 0.366 nan 8.250 nan 0.000 0.442 169 S N 0.335 115.932 115.700 -0.172 0.000 2.414 169 S HA -0.061 4.409 4.470 -0.001 0.000 0.227 169 S C 1.999 176.327 174.600 -0.453 0.000 1.022 169 S CA 0.660 58.569 58.200 -0.485 0.000 0.958 169 S CB -0.430 62.501 63.200 -0.450 0.000 0.797 169 S HN 0.331 nan 8.310 nan 0.000 0.493 170 I N 2.436 122.875 120.570 -0.218 0.000 2.179 170 I HA -0.059 4.111 4.170 -0.001 0.000 0.242 170 I C 2.967 178.990 176.117 -0.157 0.000 1.088 170 I CA 1.169 62.362 61.300 -0.179 0.000 1.357 170 I CB -1.179 36.740 38.000 -0.134 0.000 1.051 170 I HN 0.482 nan 8.210 nan 0.000 0.409 171 G N 0.455 109.216 108.800 -0.066 0.000 2.513 171 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.219 171 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.219 171 G C 1.538 176.419 174.900 -0.032 0.000 1.160 171 G CA 0.916 46.016 45.100 -0.001 0.000 0.767 171 G HN 0.428 nan 8.290 nan 0.000 0.571 172 E N 0.368 120.530 120.200 -0.064 0.000 2.110 172 E HA -0.054 4.295 4.350 -0.001 0.000 0.193 172 E C 2.960 179.571 176.600 0.018 0.000 0.988 172 E CA 0.679 57.062 56.400 -0.029 0.000 0.804 172 E CB -0.174 29.471 29.700 -0.092 0.000 0.745 172 E HN 0.434 nan 8.360 nan 0.000 0.458 173 A N 1.593 124.391 122.820 -0.036 0.000 1.845 173 A HA -0.194 4.125 4.320 -0.001 0.000 0.215 173 A C 2.116 179.710 177.584 0.017 0.000 1.195 173 A CA 1.220 53.279 52.037 0.036 0.000 0.616 173 A CB -0.525 18.470 19.000 -0.008 0.000 0.832 173 A HN 0.123 nan 8.150 nan 0.000 0.443 174 I N 0.289 120.787 120.570 -0.120 0.000 2.194 174 I HA -0.303 3.866 4.170 -0.001 0.000 0.246 174 I C 2.661 178.605 176.117 -0.289 0.000 1.093 174 I CA 2.144 63.279 61.300 -0.276 0.000 1.355 174 I CB -1.625 36.128 38.000 -0.413 0.000 1.046 174 I HN 0.652 nan 8.210 nan 0.000 0.413 175 Q N 0.176 119.904 119.800 -0.120 0.000 2.135 175 Q HA -0.275 4.065 4.340 -0.001 0.000 0.204 175 Q C 2.451 178.497 176.000 0.077 0.000 0.981 175 Q CA 1.835 57.629 55.803 -0.014 0.000 0.856 175 Q CB -0.394 28.380 28.738 0.060 0.000 0.902 175 Q HN 0.516 nan 8.270 nan 0.000 0.425 176 Y N 0.577 120.883 120.300 0.010 0.000 2.133 176 Y HA -0.181 4.368 4.550 -0.001 0.000 0.287 176 Y C 1.801 177.750 175.900 0.083 0.000 1.134 176 Y CA 1.687 59.817 58.100 0.049 0.000 1.133 176 Y CB -0.273 38.221 38.460 0.055 0.000 0.987 176 Y HN 0.109 nan 8.280 nan 0.000 0.502 177 L N -0.604 120.713 121.223 0.158 0.000 1.997 177 L HA -0.369 3.970 4.340 -0.001 0.000 0.216 177 L C 2.512 179.479 176.870 0.162 0.000 1.074 177 L CA 2.152 57.089 54.840 0.161 0.000 0.763 177 L CB -0.952 41.260 42.059 0.255 0.000 0.890 177 L HN 0.409 nan 8.230 nan 0.000 0.434 178 H N -0.997 118.077 119.070 0.007 0.000 2.387 178 H HA -0.134 4.421 4.556 -0.001 0.000 0.299 178 H C 2.539 177.841 175.328 -0.044 0.000 1.090 178 H CA 1.215 57.261 56.048 -0.002 0.000 1.332 178 H CB 0.086 29.859 29.762 0.019 0.000 1.386 178 H HN 0.454 nan 8.280 nan 0.000 0.516 179 S N 1.361 117.086 115.700 0.042 0.000 2.447 179 S HA -0.096 4.373 4.470 -0.001 0.000 0.233 179 S C 1.767 176.298 174.600 -0.115 0.000 1.006 179 S CA 0.996 59.170 58.200 -0.043 0.000 0.957 179 S CB -0.611 62.547 63.200 -0.070 0.000 0.773 179 S HN 0.580 nan 8.310 nan 0.000 0.507 180 I N -2.075 118.389 120.570 -0.177 0.000 3.914 180 I HA 0.474 4.643 4.170 -0.001 0.000 0.333 180 I C -0.335 175.744 176.117 -0.064 0.000 1.449 180 I CA -0.637 60.565 61.300 -0.164 0.000 1.135 180 I CB -1.085 36.748 38.000 -0.279 0.000 1.073 180 I HN 0.026 nan 8.210 nan 0.000 0.401 181 N N 1.654 120.336 118.700 -0.029 0.000 2.756 181 N HA -0.122 4.618 4.740 -0.001 0.000 0.248 181 N C -0.936 174.582 175.510 0.013 0.000 1.062 181 N CA 0.656 53.698 53.050 -0.014 0.000 0.696 181 N CB -1.057 37.418 38.487 -0.021 0.000 0.946 181 N HN 0.552 nan 8.380 nan 0.000 0.548 182 I N -0.067 120.537 120.570 0.057 0.000 2.499 182 I HA 0.624 4.794 4.170 -0.001 0.000 0.288 182 I C 0.027 176.231 176.117 0.146 0.000 1.048 182 I CA -0.897 60.467 61.300 0.107 0.000 1.062 182 I CB 1.893 39.997 38.000 0.173 0.000 1.238 182 I HN 0.136 nan 8.210 nan 0.000 0.426 183 A N 3.757 126.634 122.820 0.096 0.000 2.305 183 A HA 0.378 4.697 4.320 -0.001 0.000 0.322 183 A C 0.292 177.960 177.584 0.140 0.000 1.187 183 A CA -0.248 51.861 52.037 0.122 0.000 0.825 183 A CB 0.450 19.471 19.000 0.034 0.000 1.164 183 A HN 0.929 nan 8.150 nan 0.000 0.498 184 H N 1.384 120.491 119.070 0.061 0.000 2.384 184 H HA 0.062 4.618 4.556 -0.001 0.000 0.300 184 H C 0.919 176.223 175.328 -0.040 0.000 1.057 184 H CA 1.527 57.529 56.048 -0.077 0.000 1.370 184 H CB 0.052 29.707 29.762 -0.178 0.000 1.417 184 H HN 0.775 nan 8.280 nan 0.000 0.527 185 R N -0.611 119.985 120.500 0.160 0.000 3.994 185 R HA -0.199 4.140 4.340 -0.001 0.000 0.403 185 R C -0.684 175.616 176.300 -0.001 0.000 1.126 185 R CA 1.187 57.338 56.100 0.086 0.000 1.143 185 R CB -2.030 28.337 30.300 0.111 0.000 1.695 185 R HN 0.499 nan 8.270 nan 0.000 0.555 186 D N -0.093 120.419 120.400 0.187 0.000 3.216 186 D HA 0.141 4.780 4.640 -0.001 0.000 0.348 186 D C -0.839 175.534 176.300 0.122 0.000 1.407 186 D CA -0.120 53.897 54.000 0.027 0.000 0.744 186 D CB 0.761 41.468 40.800 -0.155 0.000 1.264 186 D HN -0.029 nan 8.370 nan 0.000 0.543 187 V N 2.767 122.685 119.914 0.005 0.000 2.370 187 V HA 0.277 4.397 4.120 -0.001 0.000 0.257 187 V C 0.455 176.498 176.094 -0.084 0.000 1.064 187 V CA 0.140 62.328 62.300 -0.188 0.000 0.975 187 V CB -0.008 31.675 31.823 -0.234 0.000 1.067 187 V HN 0.195 nan 8.190 nan 0.000 0.485 188 K N 4.327 124.684 120.400 -0.071 0.000 2.433 188 K HA 0.667 4.986 4.320 -0.001 0.000 0.252 188 K C -2.589 174.016 176.600 0.007 0.000 1.015 188 K CA -2.056 54.221 56.287 -0.016 0.000 0.860 188 K CB 1.517 34.002 32.500 -0.026 0.000 1.359 188 K HN -0.023 nan 8.250 nan 0.000 0.452 189 P HA -0.247 nan 4.420 nan 0.000 0.217 189 P C 0.312 177.659 177.300 0.078 0.000 1.158 189 P CA 1.655 64.867 63.100 0.187 0.000 0.887 189 P CB 0.092 32.054 31.700 0.437 0.000 0.792 190 E N -1.294 118.940 120.200 0.056 0.000 2.338 190 E HA -0.118 4.232 4.350 -0.001 0.000 0.197 190 E C 1.124 177.733 176.600 0.015 0.000 1.007 190 E CA 0.916 57.340 56.400 0.039 0.000 0.849 190 E CB -0.859 28.857 29.700 0.026 0.000 0.774 190 E HN 0.473 nan 8.360 nan 0.000 0.506 191 N N -0.259 118.434 118.700 -0.012 0.000 2.270 191 N HA 0.144 4.883 4.740 -0.001 0.000 0.198 191 N C -0.687 174.779 175.510 -0.073 0.000 1.117 191 N CA -0.115 52.921 53.050 -0.022 0.000 0.845 191 N CB 0.473 38.949 38.487 -0.019 0.000 0.980 191 N HN 0.015 nan 8.380 nan 0.000 0.486 192 L N 2.123 123.284 121.223 -0.104 0.000 2.301 192 L HA 0.483 4.822 4.340 -0.001 0.000 0.278 192 L C -0.845 175.907 176.870 -0.196 0.000 1.022 192 L CA -0.364 54.369 54.840 -0.179 0.000 0.854 192 L CB 0.938 42.849 42.059 -0.248 0.000 1.226 192 L HN -0.080 nan 8.230 nan 0.000 0.429 193 L N 1.889 123.009 121.223 -0.172 0.000 2.301 193 L HA 0.579 4.918 4.340 -0.001 0.000 0.264 193 L C -1.053 175.701 176.870 -0.194 0.000 1.016 193 L CA -0.982 53.785 54.840 -0.121 0.000 0.821 193 L CB 1.895 43.948 42.059 -0.010 0.000 1.346 193 L HN 0.236 nan 8.230 nan 0.000 0.429 194 Y N -0.722 119.575 120.300 -0.005 0.000 2.387 194 Y HA 0.179 4.728 4.550 -0.001 0.000 0.330 194 Y C 1.546 177.447 175.900 0.001 0.000 1.133 194 Y CA -0.314 57.785 58.100 -0.002 0.000 1.152 194 Y CB 1.937 40.391 38.460 -0.010 0.000 1.215 194 Y HN 0.732 nan 8.280 nan 0.000 0.466 195 T N -2.056 112.616 114.554 0.197 0.000 2.746 195 T HA -0.039 4.310 4.350 -0.001 0.000 0.267 195 T C 0.595 175.338 174.700 0.072 0.000 1.039 195 T CA 1.354 63.513 62.100 0.097 0.000 1.142 195 T CB -0.308 68.599 68.868 0.066 0.000 0.866 195 T HN 0.539 nan 8.240 nan 0.000 0.444 196 S N -0.805 114.941 115.700 0.076 0.000 2.794 196 S HA 0.557 5.026 4.470 -0.001 0.000 0.299 196 S C 0.195 174.794 174.600 -0.001 0.000 1.179 196 S CA -1.195 57.021 58.200 0.027 0.000 0.838 196 S CB 2.088 65.291 63.200 0.006 0.000 1.206 196 S HN 0.077 nan 8.310 nan 0.000 0.523 197 K N -0.153 120.234 120.400 -0.022 0.000 2.361 197 K HA 0.170 4.489 4.320 -0.001 0.000 0.196 197 K C 0.067 176.620 176.600 -0.077 0.000 1.039 197 K CA 0.108 56.362 56.287 -0.055 0.000 1.001 197 K CB -0.006 32.474 32.500 -0.033 0.000 0.795 197 K HN 0.449 nan 8.250 nan 0.000 0.495 198 R N 1.783 122.251 120.500 -0.054 0.000 2.638 198 R HA -0.050 4.289 4.340 -0.001 0.000 0.268 198 R C -1.597 174.655 176.300 -0.079 0.000 1.006 198 R CA -0.622 55.447 56.100 -0.052 0.000 1.088 198 R CB 0.033 30.315 30.300 -0.030 0.000 0.950 198 R HN 0.029 nan 8.270 nan 0.000 0.419 199 P HA -0.118 nan 4.420 nan 0.000 0.230 199 P C -0.462 176.792 177.300 -0.077 0.000 1.158 199 P CA 1.130 64.175 63.100 -0.092 0.000 0.769 199 P CB 0.045 31.709 31.700 -0.061 0.000 0.807 200 N N -1.050 117.623 118.700 -0.046 0.000 2.251 200 N HA 0.296 5.035 4.740 -0.001 0.000 0.217 200 N C 0.385 175.900 175.510 0.009 0.000 1.124 200 N CA -0.486 52.555 53.050 -0.015 0.000 0.843 200 N CB -0.117 38.365 38.487 -0.008 0.000 1.024 200 N HN -0.055 nan 8.380 nan 0.000 0.501 201 A N 0.836 123.653 122.820 -0.005 0.000 2.483 201 A HA 0.300 4.620 4.320 -0.001 0.000 0.238 201 A C 0.307 178.011 177.584 0.199 0.000 1.070 201 A CA -0.255 51.824 52.037 0.070 0.000 0.770 201 A CB 0.154 19.187 19.000 0.054 0.000 1.008 201 A HN 0.297 nan 8.150 nan 0.000 0.497 202 I N 1.692 122.369 120.570 0.178 0.000 2.472 202 I HA 0.189 4.359 4.170 -0.001 0.000 0.290 202 I C 0.107 176.332 176.117 0.179 0.000 1.016 202 I CA -0.393 61.002 61.300 0.158 0.000 1.348 202 I CB 0.920 38.918 38.000 -0.003 0.000 1.417 202 I HN 0.587 nan 8.210 nan 0.000 0.521 203 L N 7.532 128.806 121.223 0.085 0.000 2.305 203 L HA 0.357 4.696 4.340 -0.001 0.000 0.281 203 L C -0.205 176.639 176.870 -0.043 0.000 1.085 203 L CA 0.311 54.993 54.840 -0.263 0.000 0.813 203 L CB 0.171 41.971 42.059 -0.433 0.000 1.157 203 L HN 0.519 nan 8.230 nan 0.000 0.436 204 K N 4.680 125.013 120.400 -0.111 0.000 2.426 204 K HA 0.505 4.824 4.320 -0.001 0.000 0.251 204 K C -1.617 174.957 176.600 -0.043 0.000 0.941 204 K CA -1.063 55.214 56.287 -0.017 0.000 0.808 204 K CB 2.495 35.002 32.500 0.012 0.000 1.265 204 K HN 0.430 nan 8.250 nan 0.000 0.432 205 L N 1.620 122.840 121.223 -0.004 0.000 2.307 205 L HA 0.447 4.786 4.340 -0.001 0.000 0.282 205 L C -0.271 176.634 176.870 0.058 0.000 1.051 205 L CA 0.388 55.200 54.840 -0.046 0.000 0.804 205 L CB 1.527 43.511 42.059 -0.124 0.000 1.197 205 L HN 0.861 nan 8.230 nan 0.000 0.431 206 T N 0.035 114.621 114.554 0.054 0.000 2.888 206 T HA 0.570 4.919 4.350 -0.001 0.000 0.288 206 T C -0.759 174.046 174.700 0.174 0.000 1.063 206 T CA -0.631 61.571 62.100 0.169 0.000 1.010 206 T CB 1.316 70.275 68.868 0.151 0.000 1.214 206 T HN 0.742 nan 8.240 nan 0.000 0.533 207 D N -0.220 120.334 120.400 0.257 0.000 4.669 207 D HA -0.149 4.490 4.640 -0.001 0.000 0.240 207 D C -0.950 175.347 176.300 -0.004 0.000 1.111 207 D CA 0.159 54.280 54.000 0.202 0.000 1.179 207 D CB -1.005 39.882 40.800 0.144 0.000 0.750 207 D HN 0.551 nan 8.370 nan 0.000 0.360 208 F N 1.138 121.086 119.950 -0.004 0.000 2.730 208 F HA 0.353 4.879 4.527 -0.001 0.000 0.295 208 F C 2.180 177.965 175.800 -0.026 0.000 1.143 208 F CA 0.209 58.152 58.000 -0.095 0.000 1.367 208 F CB 0.612 39.587 39.000 -0.042 0.000 0.970 208 F HN 0.395 nan 8.300 nan 0.000 0.514 209 G N -0.610 108.271 108.800 0.135 0.000 2.448 209 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.219 209 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.219 209 G C 1.256 176.143 174.900 -0.022 0.000 1.127 209 G CA 0.781 45.936 45.100 0.091 0.000 0.766 209 G HN 0.404 nan 8.290 nan 0.000 0.552 210 F N 0.714 120.598 119.950 -0.110 0.000 2.682 210 F HA 0.549 5.075 4.527 -0.001 0.000 0.308 210 F C 1.621 177.356 175.800 -0.109 0.000 1.093 210 F CA -0.581 57.360 58.000 -0.098 0.000 1.244 210 F CB 0.615 39.553 39.000 -0.104 0.000 1.052 210 F HN 0.146 nan 8.300 nan 0.000 0.573 211 A N 1.583 124.410 122.820 0.011 0.000 2.483 211 A HA 0.355 4.674 4.320 -0.001 0.000 0.238 211 A C 0.133 177.758 177.584 0.069 0.000 1.070 211 A CA 0.212 52.259 52.037 0.018 0.000 0.770 211 A CB 0.319 19.387 19.000 0.115 0.000 1.008 211 A HN 0.274 nan 8.150 nan 0.000 0.497 212 K N 1.229 121.671 120.400 0.070 0.000 2.502 212 K HA 0.306 4.626 4.320 -0.001 0.000 0.257 212 K C -0.898 175.732 176.600 0.049 0.000 0.938 212 K CA -0.487 55.829 56.287 0.049 0.000 0.819 212 K CB 1.738 34.258 32.500 0.032 0.000 1.333 212 K HN 0.863 nan 8.250 nan 0.000 0.434 213 E N 0.664 120.885 120.200 0.035 0.000 2.354 213 E HA 0.031 4.381 4.350 -0.001 0.000 0.269 213 E C 0.480 177.081 176.600 0.002 0.000 1.036 213 E CA 0.049 56.464 56.400 0.025 0.000 0.876 213 E CB 1.076 30.789 29.700 0.020 0.000 1.009 213 E HN 0.661 nan 8.360 nan 0.000 0.416 214 T N -1.369 113.179 114.554 -0.010 0.000 3.107 214 T HA 0.024 4.373 4.350 -0.001 0.000 0.249 214 T C 0.750 175.431 174.700 -0.032 0.000 1.096 214 T CA 0.010 62.092 62.100 -0.031 0.000 1.012 214 T CB -0.025 68.809 68.868 -0.056 0.000 0.977 214 T HN 0.467 nan 8.240 nan 0.000 0.527 228 Y N -0.752 119.040 120.300 -0.848 0.000 2.658 228 Y HA 0.427 4.977 4.550 -0.001 0.000 0.276 228 Y C 0.521 176.159 175.900 -0.436 0.000 1.167 228 Y CA -0.326 57.467 58.100 -0.512 0.000 1.230 228 Y CB -0.283 37.998 38.460 -0.298 0.000 1.144 228 Y HN 0.327 nan 8.280 nan 0.000 0.529 229 Y N -2.500 117.662 120.300 -0.230 0.000 2.499 229 Y HA 0.383 4.932 4.550 -0.001 0.000 0.253 229 Y C 0.274 176.124 175.900 -0.082 0.000 1.105 229 Y CA -1.682 56.329 58.100 -0.148 0.000 1.240 229 Y CB -0.649 37.674 38.460 -0.229 0.000 1.289 229 Y HN -0.028 nan 8.280 nan 0.000 0.534 230 V N 2.927 122.867 119.914 0.044 0.000 2.529 230 V HA 0.510 4.630 4.120 -0.001 0.000 0.292 230 V C 0.846 176.964 176.094 0.040 0.000 1.028 230 V CA -0.527 61.816 62.300 0.071 0.000 1.074 230 V CB 0.023 31.862 31.823 0.027 0.000 0.958 230 V HN 0.509 nan 8.190 nan 0.000 0.481 231 A N 8.183 131.031 122.820 0.045 0.000 2.583 231 A HA 0.226 4.545 4.320 -0.001 0.000 0.231 231 A C -1.166 176.433 177.584 0.024 0.000 1.065 231 A CA -0.172 51.885 52.037 0.034 0.000 0.760 231 A CB -0.515 18.503 19.000 0.030 0.000 1.001 231 A HN 0.829 nan 8.150 nan 0.000 0.509 232 P HA -0.104 nan 4.420 nan 0.000 0.220 232 P C 0.696 178.005 177.300 0.014 0.000 1.148 232 P CA 1.552 64.664 63.100 0.019 0.000 0.803 232 P CB 0.109 31.824 31.700 0.024 0.000 0.782 233 E N -0.693 119.517 120.200 0.016 0.000 2.152 233 E HA -0.082 4.267 4.350 -0.001 0.000 0.192 233 E C 1.774 178.378 176.600 0.007 0.000 0.983 233 E CA 0.790 57.196 56.400 0.011 0.000 0.818 233 E CB -1.125 28.583 29.700 0.015 0.000 0.758 233 E HN 0.058 nan 8.360 nan 0.000 0.467 234 V N 1.017 120.936 119.914 0.010 0.000 2.970 234 V HA -0.069 4.050 4.120 -0.001 0.000 0.260 234 V C 1.034 177.130 176.094 0.003 0.000 1.100 234 V CA 0.857 63.162 62.300 0.008 0.000 1.122 234 V CB -0.453 31.378 31.823 0.015 0.000 0.721 234 V HN 0.253 nan 8.190 nan 0.000 0.483 235 L N 1.785 123.009 121.223 0.002 0.000 2.598 235 L HA 0.602 4.941 4.340 -0.001 0.000 0.241 235 L C 0.716 177.583 176.870 -0.006 0.000 1.244 235 L CA 0.073 54.911 54.840 -0.003 0.000 1.198 235 L CB -0.441 41.616 42.059 -0.003 0.000 1.448 235 L HN 0.363 nan 8.230 nan 0.000 0.406 236 G N 1.329 110.125 108.800 -0.008 0.000 2.895 236 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.686 236 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.686 236 G C -2.376 172.514 174.900 -0.016 0.000 1.108 236 G CA -1.058 44.035 45.100 -0.012 0.000 0.761 236 G HN 0.333 nan 8.290 nan 0.000 0.611 237 P HA 0.106 nan 4.420 nan 0.000 0.198 237 P C 0.587 177.864 177.300 -0.038 0.000 1.043 237 P CA 1.339 64.420 63.100 -0.031 0.000 0.892 237 P CB -0.009 31.668 31.700 -0.039 0.000 0.701 238 E N -1.496 118.672 120.200 -0.052 0.000 7.468 238 E HA -0.132 4.217 4.350 -0.001 0.000 0.282 238 E C -0.159 176.386 176.600 -0.092 0.000 0.816 238 E CA -0.132 56.231 56.400 -0.061 0.000 1.479 238 E CB -0.397 29.277 29.700 -0.042 0.000 0.915 238 E HN 0.321 nan 8.360 nan 0.000 0.264 239 K N 3.480 123.795 120.400 -0.141 0.000 2.918 239 K HA 0.166 4.485 4.320 -0.001 0.000 0.318 239 K C 0.631 177.126 176.600 -0.176 0.000 0.995 239 K CA -0.025 56.090 56.287 -0.286 0.000 1.187 239 K CB -0.010 32.274 32.500 -0.361 0.000 1.413 239 K HN 0.519 nan 8.250 nan 0.000 0.556 240 Y N 0.818 121.101 120.300 -0.028 0.000 2.537 240 Y HA 0.058 4.607 4.550 -0.001 0.000 0.303 240 Y C 0.964 176.844 175.900 -0.033 0.000 1.176 240 Y CA -0.704 57.379 58.100 -0.029 0.000 1.273 240 Y CB -0.212 38.231 38.460 -0.029 0.000 1.110 240 Y HN 0.442 nan 8.280 nan 0.000 0.518 241 D N 1.393 121.823 120.400 0.050 0.000 2.104 241 D HA -0.184 4.456 4.640 -0.001 0.000 0.194 241 D C 1.645 177.952 176.300 0.011 0.000 0.994 241 D CA 1.413 55.428 54.000 0.025 0.000 0.830 241 D CB 0.096 40.889 40.800 -0.012 0.000 0.959 241 D HN 0.434 nan 8.370 nan 0.000 0.452 242 K N 0.695 121.056 120.400 -0.064 0.000 2.062 242 K HA -0.058 4.261 4.320 -0.001 0.000 0.205 242 K C 2.255 178.866 176.600 0.019 0.000 1.051 242 K CA 1.124 57.290 56.287 -0.201 0.000 0.941 242 K CB -0.056 32.174 32.500 -0.450 0.000 0.719 242 K HN 0.071 nan 8.250 nan 0.000 0.440 243 S N 0.402 116.141 115.700 0.064 0.000 2.547 243 S HA -0.140 4.329 4.470 -0.001 0.000 0.235 243 S C 2.096 176.768 174.600 0.121 0.000 0.980 243 S CA 0.962 59.226 58.200 0.106 0.000 0.941 243 S CB -0.705 62.547 63.200 0.086 0.000 0.763 243 S HN 0.467 nan 8.310 nan 0.000 0.532 244 C N 0.988 120.353 119.300 0.109 0.000 2.512 244 C HA 0.123 4.582 4.460 -0.001 0.000 0.276 244 C C 2.081 177.157 174.990 0.145 0.000 1.368 244 C CA 0.428 59.504 59.018 0.097 0.000 1.755 244 C CB -1.046 26.726 27.740 0.054 0.000 2.008 244 C HN 0.489 nan 8.230 nan 0.000 0.511 245 D N 1.174 121.666 120.400 0.153 0.000 2.117 245 D HA -0.102 4.537 4.640 -0.001 0.000 0.197 245 D C 2.215 178.561 176.300 0.077 0.000 0.987 245 D CA 1.317 55.394 54.000 0.128 0.000 0.829 245 D CB -0.361 40.557 40.800 0.196 0.000 0.961 245 D HN 0.383 nan 8.370 nan 0.000 0.460 246 M N -0.252 119.411 119.600 0.104 0.000 2.202 246 M HA -0.160 4.319 4.480 -0.001 0.000 0.262 246 M C 2.079 178.418 176.300 0.065 0.000 1.063 246 M CA 0.848 56.168 55.300 0.034 0.000 1.097 246 M CB -1.171 31.478 32.600 0.082 0.000 1.382 246 M HN 0.351 nan 8.290 nan 0.000 0.413 247 W N 1.199 122.477 121.300 -0.035 0.000 2.379 247 W HA -0.151 4.509 4.660 -0.001 0.000 0.307 247 W C 2.022 178.516 176.519 -0.041 0.000 1.200 247 W CA 1.792 59.117 57.345 -0.034 0.000 1.297 247 W CB -0.560 28.878 29.460 -0.035 0.000 1.140 247 W HN 0.220 nan 8.180 nan 0.000 0.507 248 S N 1.688 117.496 115.700 0.180 0.000 2.374 248 S HA -0.250 4.220 4.470 -0.001 0.000 0.227 248 S C 1.768 176.320 174.600 -0.079 0.000 1.037 248 S CA 1.661 59.890 58.200 0.049 0.000 1.024 248 S CB -0.891 62.337 63.200 0.047 0.000 0.861 248 S HN 0.188 nan 8.310 nan 0.000 0.456 249 L N 1.824 122.978 121.223 -0.114 0.000 2.012 249 L HA -0.055 4.284 4.340 -0.001 0.000 0.210 249 L C 2.490 179.283 176.870 -0.127 0.000 1.073 249 L CA 1.904 56.642 54.840 -0.171 0.000 0.748 249 L CB -1.378 40.476 42.059 -0.341 0.000 0.891 249 L HN 0.370 nan 8.230 nan 0.000 0.431 250 G N -1.494 107.195 108.800 -0.184 0.000 2.446 250 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.217 250 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.217 250 G C 1.580 176.344 174.900 -0.227 0.000 1.168 250 G CA 1.134 46.105 45.100 -0.214 0.000 0.771 250 G HN 0.309 nan 8.290 nan 0.000 0.551 251 V N 0.898 120.606 119.914 -0.343 0.000 2.427 251 V HA -0.111 4.009 4.120 -0.001 0.000 0.248 251 V C 2.761 178.854 176.094 -0.002 0.000 1.051 251 V CA 1.435 63.584 62.300 -0.250 0.000 1.048 251 V CB -0.315 31.368 31.823 -0.234 0.000 0.666 251 V HN 0.385 nan 8.190 nan 0.000 0.456 252 I N -0.822 119.775 120.570 0.045 0.000 2.252 252 I HA -0.291 3.878 4.170 -0.001 0.000 0.245 252 I C 2.489 178.749 176.117 0.238 0.000 1.102 252 I CA 1.780 63.195 61.300 0.192 0.000 1.385 252 I CB -0.247 37.837 38.000 0.140 0.000 1.064 252 I HN 0.294 nan 8.210 nan 0.000 0.414 253 M N -0.359 119.342 119.600 0.169 0.000 2.108 253 M HA -0.305 4.175 4.480 -0.001 0.000 0.261 253 M C 2.448 178.883 176.300 0.225 0.000 1.066 253 M CA 2.013 57.438 55.300 0.207 0.000 1.107 253 M CB -0.276 32.429 32.600 0.175 0.000 1.356 253 M HN 0.231 nan 8.290 nan 0.000 0.406 254 Y N 0.968 121.316 120.300 0.081 0.000 2.097 254 Y HA -0.256 4.293 4.550 -0.001 0.000 0.282 254 Y C 1.868 177.821 175.900 0.087 0.000 1.152 254 Y CA 2.285 60.474 58.100 0.148 0.000 1.136 254 Y CB -0.373 38.036 38.460 -0.085 0.000 0.975 254 Y HN 0.213 nan 8.280 nan 0.000 0.498 255 I N -0.369 120.351 120.570 0.251 0.000 2.286 255 I HA -0.325 3.844 4.170 -0.001 0.000 0.248 255 I C 2.385 178.504 176.117 0.003 0.000 1.115 255 I CA 1.131 62.460 61.300 0.048 0.000 1.392 255 I CB -0.452 37.531 38.000 -0.029 0.000 1.065 255 I HN 0.265 nan 8.210 nan 0.000 0.418 256 L N 0.139 121.494 121.223 0.221 0.000 2.191 256 L HA -0.193 4.147 4.340 -0.001 0.000 0.212 256 L C 2.187 179.174 176.870 0.196 0.000 1.103 256 L CA 1.285 56.329 54.840 0.341 0.000 0.769 256 L CB -0.125 42.180 42.059 0.410 0.000 0.908 256 L HN 0.331 nan 8.230 nan 0.000 0.438 257 L N -1.649 119.528 121.223 -0.076 0.000 2.554 257 L HA -0.037 4.302 4.340 -0.001 0.000 0.225 257 L C 1.880 178.351 176.870 -0.665 0.000 1.104 257 L CA 0.168 54.795 54.840 -0.355 0.000 0.866 257 L CB 0.201 41.937 42.059 -0.539 0.000 1.047 257 L HN 0.501 nan 8.230 nan 0.000 0.468 258 C N -4.866 114.060 119.300 -0.624 0.000 4.272 258 C HA 0.619 5.078 4.460 -0.001 0.000 0.504 258 C C 1.538 176.281 174.990 -0.412 0.000 1.555 258 C CA 0.148 58.746 59.018 -0.700 0.000 2.276 258 C CB 0.682 27.735 27.740 -1.145 0.000 3.414 258 C HN 0.520 nan 8.230 nan 0.000 0.636 259 G N 0.716 109.300 108.800 -0.359 0.000 2.195 259 G HA2 -0.083 3.877 3.960 -0.001 0.000 0.224 259 G HA3 -0.083 3.877 3.960 -0.001 0.000 0.224 259 G C -0.293 174.511 174.900 -0.160 0.000 0.990 259 G CA 0.658 45.611 45.100 -0.245 0.000 0.639 259 G HN 1.454 nan 8.290 nan 0.000 0.514 260 Y N -0.848 119.445 120.300 -0.013 0.000 2.605 260 Y HA 0.873 5.422 4.550 -0.001 0.000 0.343 260 Y C -2.674 173.336 175.900 0.184 0.000 1.036 260 Y CA -3.142 55.005 58.100 0.077 0.000 1.065 260 Y CB 0.841 39.376 38.460 0.124 0.000 1.288 260 Y HN 0.051 nan 8.280 nan 0.000 0.481 261 P HA 0.172 nan 4.420 nan 0.000 0.276 261 P C -2.281 174.790 177.300 -0.382 0.000 1.244 261 P CA -1.796 61.300 63.100 -0.007 0.000 0.801 261 P CB 1.361 33.060 31.700 -0.000 0.000 1.006 262 P HA 0.012 nan 4.420 nan 0.000 0.225 262 P C -0.182 176.353 177.300 -1.275 0.000 1.156 262 P CA 1.088 63.182 63.100 -1.678 0.000 0.787 262 P CB 0.131 30.388 31.700 -2.405 0.000 0.802 263 F N -1.022 118.681 119.950 -0.413 0.000 2.449 263 F HA 0.393 4.919 4.527 -0.001 0.000 0.342 263 F C 0.857 176.573 175.800 -0.139 0.000 1.127 263 F CA -1.152 56.730 58.000 -0.198 0.000 0.975 263 F CB 1.037 39.997 39.000 -0.067 0.000 1.146 263 F HN -0.224 nan 8.300 nan 0.000 0.444 274 G N 0.839 109.652 108.800 0.021 0.000 2.985 274 G HA2 0.042 4.001 3.960 -0.001 0.000 0.209 274 G HA3 0.042 4.001 3.960 -0.001 0.000 0.209 274 G C 1.250 176.179 174.900 0.048 0.000 1.165 274 G CA 0.754 45.871 45.100 0.028 0.000 0.776 274 G HN 0.345 nan 8.290 nan 0.000 0.541 275 M N 0.182 119.815 119.600 0.055 0.000 2.156 275 M HA 0.118 4.597 4.480 -0.001 0.000 0.264 275 M C 2.405 178.711 176.300 0.009 0.000 1.067 275 M CA 1.403 56.749 55.300 0.077 0.000 1.131 275 M CB -0.174 32.481 32.600 0.092 0.000 1.368 275 M HN 0.167 nan 8.290 nan 0.000 0.416 276 K N -0.205 120.184 120.400 -0.019 0.000 2.113 276 K HA -0.177 4.142 4.320 -0.001 0.000 0.208 276 K C 1.577 178.127 176.600 -0.083 0.000 1.047 276 K CA 2.254 58.502 56.287 -0.065 0.000 0.928 276 K CB -0.124 32.346 32.500 -0.050 0.000 0.716 276 K HN 0.592 nan 8.250 nan 0.000 0.446 277 T N -1.354 113.175 114.554 -0.042 0.000 2.978 277 T HA 0.025 4.374 4.350 -0.001 0.000 0.262 277 T C 1.727 176.414 174.700 -0.022 0.000 1.063 277 T CA 0.360 62.439 62.100 -0.036 0.000 1.140 277 T CB -0.123 68.737 68.868 -0.014 0.000 0.886 277 T HN 0.223 nan 8.240 nan 0.000 0.470 278 R N 0.558 121.068 120.500 0.017 0.000 2.189 278 R HA 0.158 4.497 4.340 -0.001 0.000 0.223 278 R C 2.191 178.492 176.300 0.001 0.000 1.092 278 R CA 0.918 57.075 56.100 0.095 0.000 0.989 278 R CB -0.519 29.916 30.300 0.225 0.000 0.876 278 R HN 0.447 nan 8.270 nan 0.000 0.457 279 I N 0.726 121.127 120.570 -0.283 0.000 2.277 279 I HA -0.229 3.940 4.170 -0.001 0.000 0.243 279 I C 2.530 178.445 176.117 -0.335 0.000 1.094 279 I CA 1.138 62.034 61.300 -0.673 0.000 1.393 279 I CB -0.174 37.421 38.000 -0.674 0.000 1.078 279 I HN 0.128 nan 8.210 nan 0.000 0.417 280 R N 0.643 121.010 120.500 -0.221 0.000 2.148 280 R HA -0.060 4.279 4.340 -0.001 0.000 0.223 280 R C 1.997 178.255 176.300 -0.071 0.000 1.088 280 R CA 1.043 57.047 56.100 -0.160 0.000 0.985 280 R CB -0.365 29.853 30.300 -0.136 0.000 0.880 280 R HN 0.215 nan 8.270 nan 0.000 0.451 281 M N 0.488 120.072 119.600 -0.026 0.000 2.288 281 M HA 0.137 4.616 4.480 -0.001 0.000 0.266 281 M C 1.026 177.378 176.300 0.087 0.000 1.072 281 M CA 1.471 56.785 55.300 0.024 0.000 1.132 281 M CB -0.457 32.162 32.600 0.031 0.000 1.386 281 M HN 0.625 nan 8.290 nan 0.000 0.432 282 G N 1.900 110.804 108.800 0.174 0.000 2.204 282 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.244 282 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.244 282 G C -0.198 174.899 174.900 0.329 0.000 1.062 282 G CA -0.144 45.177 45.100 0.368 0.000 0.798 282 G HN 0.501 nan 8.290 nan 0.000 0.496 283 Q N -0.312 119.694 119.800 0.343 0.000 2.377 283 Q HA 0.608 4.947 4.340 -0.001 0.000 0.249 283 Q C 0.011 176.140 176.000 0.215 0.000 1.005 283 Q CA -0.579 55.322 55.803 0.164 0.000 0.912 283 Q CB 0.517 29.330 28.738 0.125 0.000 1.223 283 Q HN 0.777 nan 8.270 nan 0.000 0.459 284 Y N -0.531 119.688 120.300 -0.135 0.000 2.670 284 Y HA 0.700 5.249 4.550 -0.001 0.000 0.334 284 Y C -0.873 174.791 175.900 -0.394 0.000 1.185 284 Y CA -1.295 56.573 58.100 -0.387 0.000 1.053 284 Y CB 1.505 39.444 38.460 -0.868 0.000 1.298 284 Y HN 0.295 nan 8.280 nan 0.000 0.459 285 E N 0.073 120.112 120.200 -0.270 0.000 2.450 285 E HA 0.514 4.863 4.350 -0.001 0.000 0.272 285 E C -1.983 174.299 176.600 -0.531 0.000 0.967 285 E CA -1.110 55.062 56.400 -0.380 0.000 0.818 285 E CB 2.413 32.031 29.700 -0.136 0.000 1.401 285 E HN 0.553 nan 8.360 nan 0.000 0.450 286 F N 1.882 121.674 119.950 -0.264 0.000 2.366 286 F HA 0.303 4.829 4.527 -0.001 0.000 0.328 286 F C -2.044 173.665 175.800 -0.151 0.000 1.180 286 F CA -1.815 55.777 58.000 -0.681 0.000 1.232 286 F CB 0.528 39.067 39.000 -0.769 0.000 1.513 286 F HN 0.024 nan 8.300 nan 0.000 0.540 287 P HA 0.074 nan 4.420 nan 0.000 0.274 287 P C -0.363 177.155 177.300 0.365 0.000 1.231 287 P CA -0.260 63.010 63.100 0.283 0.000 0.790 287 P CB 0.818 32.678 31.700 0.267 0.000 0.951 288 N N 2.516 121.344 118.700 0.214 0.000 2.483 288 N HA 0.148 4.887 4.740 -0.001 0.000 0.269 288 N C -1.263 174.309 175.510 0.102 0.000 1.209 288 N CA -1.222 51.915 53.050 0.146 0.000 0.969 288 N CB -0.049 38.496 38.487 0.098 0.000 1.173 288 N HN 0.388 nan 8.380 nan 0.000 0.475 289 P HA 0.084 nan 4.420 nan 0.000 0.240 289 P C 0.304 177.472 177.300 -0.220 0.000 1.190 289 P CA 0.722 63.806 63.100 -0.028 0.000 0.781 289 P CB 0.566 32.276 31.700 0.017 0.000 0.931 290 E N -0.282 119.733 120.200 -0.307 0.000 2.077 290 E HA -0.152 4.198 4.350 -0.001 0.000 0.193 290 E C 1.260 177.589 176.600 -0.450 0.000 0.989 290 E CA 1.418 57.438 56.400 -0.633 0.000 0.800 290 E CB -0.761 28.667 29.700 -0.454 0.000 0.746 290 E HN 0.403 nan 8.360 nan 0.000 0.452 291 W N 0.407 121.640 121.300 -0.113 0.000 3.290 291 W HA 0.114 4.774 4.660 -0.001 0.000 0.287 291 W C 1.896 178.370 176.519 -0.075 0.000 1.288 291 W CA 0.566 57.862 57.345 -0.083 0.000 1.725 291 W CB 0.076 29.543 29.460 0.012 0.000 1.103 291 W HN 0.017 nan 8.180 nan 0.000 0.670 292 S N -0.423 115.340 115.700 0.105 0.000 2.447 292 S HA -0.176 4.293 4.470 -0.001 0.000 0.233 292 S C 1.485 176.106 174.600 0.035 0.000 1.006 292 S CA 1.376 59.618 58.200 0.070 0.000 0.957 292 S CB -0.105 63.128 63.200 0.054 0.000 0.773 292 S HN 0.167 nan 8.310 nan 0.000 0.507 293 E N 0.914 121.120 120.200 0.010 0.000 2.276 293 E HA 0.210 4.560 4.350 -0.001 0.000 0.193 293 E C -0.055 176.535 176.600 -0.018 0.000 0.983 293 E CA -0.046 56.353 56.400 -0.003 0.000 0.861 293 E CB 0.151 29.844 29.700 -0.011 0.000 0.817 293 E HN 0.338 nan 8.360 nan 0.000 0.485 294 V N 2.654 122.552 119.914 -0.025 0.000 2.470 294 V HA 0.055 4.175 4.120 -0.001 0.000 0.276 294 V C 0.313 176.382 176.094 -0.041 0.000 1.040 294 V CA -0.275 62.001 62.300 -0.040 0.000 1.008 294 V CB 0.709 32.517 31.823 -0.026 0.000 0.990 294 V HN 0.250 nan 8.190 nan 0.000 0.477 295 S N 3.026 118.693 115.700 -0.056 0.000 2.566 295 S HA 0.008 4.477 4.470 -0.001 0.000 0.280 295 S C 1.052 175.578 174.600 -0.123 0.000 1.343 295 S CA -0.056 58.106 58.200 -0.064 0.000 1.036 295 S CB 0.798 63.981 63.200 -0.028 0.000 0.866 295 S HN 0.818 nan 8.310 nan 0.000 0.526 296 E N 0.924 121.062 120.200 -0.103 0.000 2.204 296 E HA -0.192 4.158 4.350 -0.001 0.000 0.195 296 E C 1.801 178.317 176.600 -0.140 0.000 0.990 296 E CA 1.690 58.010 56.400 -0.133 0.000 0.821 296 E CB -0.282 29.369 29.700 -0.082 0.000 0.750 296 E HN 0.848 nan 8.360 nan 0.000 0.477 297 E N -0.505 119.634 120.200 -0.102 0.000 2.110 297 E HA -0.157 4.192 4.350 -0.001 0.000 0.193 297 E C 1.825 178.314 176.600 -0.184 0.000 0.988 297 E CA 1.537 57.896 56.400 -0.069 0.000 0.804 297 E CB 0.159 29.863 29.700 0.007 0.000 0.745 297 E HN 0.246 nan 8.360 nan 0.000 0.458 298 V N 1.134 120.828 119.914 -0.368 0.000 2.323 298 V HA -0.203 3.917 4.120 -0.001 0.000 0.244 298 V C 2.230 178.069 176.094 -0.425 0.000 1.041 298 V CA 1.781 63.705 62.300 -0.626 0.000 1.025 298 V CB -0.457 30.889 31.823 -0.796 0.000 0.656 298 V HN 0.177 nan 8.190 nan 0.000 0.451 299 K N -0.471 119.678 120.400 -0.418 0.000 2.113 299 K HA -0.252 4.068 4.320 -0.001 0.000 0.208 299 K C 2.129 178.568 176.600 -0.268 0.000 1.047 299 K CA 1.913 57.824 56.287 -0.627 0.000 0.928 299 K CB -0.314 31.591 32.500 -0.991 0.000 0.716 299 K HN 0.256 nan 8.250 nan 0.000 0.446 300 M N 0.660 120.154 119.600 -0.177 0.000 2.200 300 M HA -0.062 4.418 4.480 -0.001 0.000 0.265 300 M C 1.850 178.145 176.300 -0.009 0.000 1.066 300 M CA 1.100 56.372 55.300 -0.047 0.000 1.127 300 M CB -0.233 32.355 32.600 -0.020 0.000 1.379 300 M HN 0.111 nan 8.290 nan 0.000 0.420 301 L N -0.112 121.059 121.223 -0.087 0.000 2.027 301 L HA -0.093 4.246 4.340 -0.001 0.000 0.206 301 L C 2.078 178.924 176.870 -0.040 0.000 1.074 301 L CA 1.864 56.634 54.840 -0.116 0.000 0.745 301 L CB -0.755 41.047 42.059 -0.428 0.000 0.898 301 L HN 0.350 nan 8.230 nan 0.000 0.433 302 I N -0.697 119.843 120.570 -0.050 0.000 2.208 302 I HA -0.322 3.848 4.170 -0.001 0.000 0.245 302 I C 2.719 178.886 176.117 0.082 0.000 1.097 302 I CA 1.301 62.622 61.300 0.035 0.000 1.363 302 I CB -0.379 37.705 38.000 0.139 0.000 1.051 302 I HN 0.278 nan 8.210 nan 0.000 0.413 303 R N 0.530 121.138 120.500 0.180 0.000 2.096 303 R HA -0.194 4.146 4.340 -0.001 0.000 0.235 303 R C 1.967 178.359 176.300 0.153 0.000 1.127 303 R CA 1.793 58.038 56.100 0.242 0.000 0.968 303 R CB -0.270 30.172 30.300 0.237 0.000 0.861 303 R HN 0.343 nan 8.270 nan 0.000 0.440 304 N N -0.234 118.531 118.700 0.108 0.000 2.409 304 N HA -0.018 4.721 4.740 -0.001 0.000 0.179 304 N C 1.403 176.974 175.510 0.101 0.000 1.032 304 N CA 0.429 53.543 53.050 0.106 0.000 0.898 304 N CB 0.216 38.767 38.487 0.106 0.000 0.971 304 N HN 0.130 nan 8.380 nan 0.000 0.441 305 L N -0.349 120.913 121.223 0.065 0.000 2.270 305 L HA 0.089 4.428 4.340 -0.001 0.000 0.210 305 L C 0.945 177.814 176.870 -0.002 0.000 1.104 305 L CA 0.507 55.367 54.840 0.034 0.000 0.804 305 L CB 0.054 42.101 42.059 -0.020 0.000 0.937 305 L HN 0.192 nan 8.230 nan 0.000 0.450 306 L N -0.041 121.140 121.223 -0.070 0.000 2.728 306 L HA 0.122 4.461 4.340 -0.001 0.000 0.235 306 L C 0.361 177.392 176.870 0.267 0.000 1.197 306 L CA -0.090 54.640 54.840 -0.184 0.000 0.992 306 L CB -0.205 41.530 42.059 -0.540 0.000 1.263 306 L HN 0.076 nan 8.230 nan 0.000 0.484 307 K N 0.586 121.145 120.400 0.264 0.000 2.412 307 K HA 0.010 4.329 4.320 -0.001 0.000 0.281 307 K C 1.496 178.275 176.600 0.297 0.000 1.027 307 K CA 0.228 56.666 56.287 0.252 0.000 0.989 307 K CB 1.207 33.800 32.500 0.155 0.000 0.935 307 K HN 0.149 nan 8.250 nan 0.000 0.475 308 T N -1.044 113.645 114.554 0.225 0.000 2.867 308 T HA -0.148 4.201 4.350 -0.001 0.000 0.268 308 T C 0.762 175.439 174.700 -0.039 0.000 1.057 308 T CA 0.579 62.728 62.100 0.081 0.000 1.136 308 T CB 0.028 68.916 68.868 0.033 0.000 0.874 308 T HN 0.485 nan 8.240 nan 0.000 0.466 309 E N 3.777 123.968 120.200 -0.015 0.000 2.166 309 E HA 0.195 4.545 4.350 -0.001 0.000 0.279 309 E C -1.393 175.149 176.600 -0.097 0.000 1.095 309 E CA -2.900 53.453 56.400 -0.078 0.000 0.888 309 E CB 1.117 30.790 29.700 -0.045 0.000 1.041 309 E HN 0.138 nan 8.360 nan 0.000 0.414 310 P HA -0.224 nan 4.420 nan 0.000 0.216 310 P C 0.949 178.177 177.300 -0.121 0.000 1.150 310 P CA 1.759 64.730 63.100 -0.216 0.000 0.843 310 P CB -0.023 31.369 31.700 -0.513 0.000 0.787 311 T N -3.848 110.625 114.554 -0.134 0.000 3.023 311 T HA -0.031 4.318 4.350 -0.001 0.000 0.266 311 T C 1.990 176.697 174.700 0.012 0.000 1.093 311 T CA 0.561 62.643 62.100 -0.030 0.000 1.129 311 T CB -0.736 68.127 68.868 -0.007 0.000 0.899 311 T HN 0.137 nan 8.240 nan 0.000 0.491 312 Q N 0.223 120.028 119.800 0.008 0.000 2.369 312 Q HA 0.140 4.479 4.340 -0.001 0.000 0.206 312 Q C 1.108 177.146 176.000 0.063 0.000 0.963 312 Q CA 0.201 56.026 55.803 0.037 0.000 0.894 312 Q CB 0.090 28.851 28.738 0.038 0.000 0.965 312 Q HN 0.494 nan 8.270 nan 0.000 0.475 313 R N 0.862 121.403 120.500 0.068 0.000 2.643 313 R HA 0.114 4.453 4.340 -0.001 0.000 0.270 313 R C 0.080 176.440 176.300 0.101 0.000 1.061 313 R CA -0.126 56.032 56.100 0.098 0.000 1.107 313 R CB 0.481 30.846 30.300 0.109 0.000 0.999 313 R HN 0.119 nan 8.270 nan 0.000 0.460 314 M N 2.786 122.458 119.600 0.119 0.000 2.249 314 M HA 0.006 4.485 4.480 -0.001 0.000 0.340 314 M C 0.095 176.480 176.300 0.143 0.000 1.166 314 M CA 0.318 55.702 55.300 0.139 0.000 1.115 314 M CB 0.775 33.482 32.600 0.178 0.000 1.606 314 M HN 0.758 nan 8.290 nan 0.000 0.448 315 T N 1.747 116.388 114.554 0.146 0.000 2.828 315 T HA 0.167 4.516 4.350 -0.001 0.000 0.290 315 T C 0.888 175.698 174.700 0.183 0.000 1.019 315 T CA -0.803 61.388 62.100 0.153 0.000 1.031 315 T CB 0.863 69.811 68.868 0.134 0.000 1.001 315 T HN 0.733 nan 8.240 nan 0.000 0.531 316 I N 1.307 121.985 120.570 0.181 0.000 2.454 316 I HA -0.054 4.116 4.170 -0.001 0.000 0.254 316 I C 2.321 178.562 176.117 0.207 0.000 1.156 316 I CA 1.683 63.072 61.300 0.149 0.000 1.433 316 I CB -0.795 37.224 38.000 0.032 0.000 1.082 316 I HN 0.905 nan 8.210 nan 0.000 0.432 317 T N 0.194 114.852 114.554 0.172 0.000 2.777 317 T HA -0.141 4.208 4.350 -0.001 0.000 0.266 317 T C 1.700 176.496 174.700 0.161 0.000 1.040 317 T CA 1.630 63.819 62.100 0.149 0.000 1.141 317 T CB -0.255 68.680 68.868 0.112 0.000 0.868 317 T HN 0.454 nan 8.240 nan 0.000 0.444 318 E N 0.323 120.625 120.200 0.170 0.000 2.153 318 E HA -0.103 4.246 4.350 -0.001 0.000 0.194 318 E C 1.772 178.507 176.600 0.224 0.000 0.988 318 E CA 0.901 57.403 56.400 0.169 0.000 0.811 318 E CB -0.254 29.542 29.700 0.161 0.000 0.746 318 E HN 0.512 nan 8.360 nan 0.000 0.466 319 F N 0.926 120.941 119.950 0.108 0.000 2.128 319 F HA -0.146 4.380 4.527 -0.001 0.000 0.295 319 F C 2.065 177.939 175.800 0.123 0.000 1.100 319 F CA 1.095 59.163 58.000 0.113 0.000 1.260 319 F CB 0.065 39.107 39.000 0.069 0.000 1.009 319 F HN -0.076 nan 8.300 nan 0.000 0.476 320 M N 0.377 120.123 119.600 0.243 0.000 2.460 320 M HA -0.140 4.339 4.480 -0.001 0.000 0.263 320 M C 1.221 177.537 176.300 0.026 0.000 1.071 320 M CA 0.991 56.353 55.300 0.103 0.000 1.096 320 M CB -1.291 31.406 32.600 0.163 0.000 1.408 320 M HN 0.233 nan 8.290 nan 0.000 0.463 321 N N -0.755 117.978 118.700 0.055 0.000 2.373 321 N HA -0.051 4.689 4.740 -0.001 0.000 0.181 321 N C 0.520 176.046 175.510 0.027 0.000 1.082 321 N CA 0.196 53.268 53.050 0.037 0.000 0.885 321 N CB -0.197 38.318 38.487 0.046 0.000 0.977 321 N HN 0.369 nan 8.380 nan 0.000 0.462 322 H N 3.531 122.559 119.070 -0.070 0.000 3.070 322 H HA 0.003 4.559 4.556 -0.001 0.000 0.313 322 H C -1.326 173.978 175.328 -0.041 0.000 0.997 322 H CA -0.803 55.208 56.048 -0.061 0.000 1.438 322 H CB 1.294 30.987 29.762 -0.116 0.000 1.455 322 H HN 0.040 nan 8.280 nan 0.000 0.575 323 P HA -0.202 nan 4.420 nan 0.000 0.217 323 P C 1.567 178.972 177.300 0.176 0.000 1.148 323 P CA 1.226 64.334 63.100 0.015 0.000 0.828 323 P CB -0.181 31.477 31.700 -0.070 0.000 0.783 324 W N 0.435 121.883 121.300 0.248 0.000 2.425 324 W HA -0.081 4.578 4.660 -0.001 0.000 0.277 324 W C 1.922 178.416 176.519 -0.042 0.000 1.231 324 W CA 1.012 58.408 57.345 0.086 0.000 1.248 324 W CB -0.247 29.239 29.460 0.043 0.000 1.117 324 W HN -0.226 nan 8.180 nan 0.000 0.568 325 I N -0.627 119.954 120.570 0.018 0.000 2.556 325 I HA -0.203 3.966 4.170 -0.001 0.000 0.251 325 I C 2.324 178.350 176.117 -0.153 0.000 1.105 325 I CA 0.850 62.031 61.300 -0.198 0.000 1.436 325 I CB -1.400 36.403 38.000 -0.330 0.000 1.139 325 I HN -0.031 nan 8.210 nan 0.000 0.438 326 M N 0.657 120.212 119.600 -0.074 0.000 2.110 326 M HA -0.222 4.257 4.480 -0.001 0.000 0.257 326 M C 0.643 176.898 176.300 -0.075 0.000 1.071 326 M CA 1.845 57.111 55.300 -0.056 0.000 1.096 326 M CB -0.914 31.669 32.600 -0.028 0.000 1.300 326 M HN 0.247 nan 8.290 nan 0.000 0.411 327 Q N -0.318 119.431 119.800 -0.084 0.000 2.730 327 Q HA 0.223 4.562 4.340 -0.001 0.000 0.244 327 Q C 1.009 176.911 176.000 -0.162 0.000 1.176 327 Q CA -0.350 55.395 55.803 -0.095 0.000 1.024 327 Q CB 0.549 29.249 28.738 -0.063 0.000 1.215 327 Q HN 0.193 nan 8.270 nan 0.000 0.542 328 S N 0.096 115.675 115.700 -0.202 0.000 2.383 328 S HA -0.173 4.296 4.470 -0.001 0.000 0.229 328 S C 1.908 176.372 174.600 -0.227 0.000 1.030 328 S CA 1.946 59.974 58.200 -0.288 0.000 1.002 328 S CB -0.152 62.904 63.200 -0.240 0.000 0.829 328 S HN 0.782 nan 8.310 nan 0.000 0.467 329 T N -0.378 114.088 114.554 -0.147 0.000 3.148 329 T HA 0.148 4.498 4.350 -0.001 0.000 0.253 329 T C 1.104 175.750 174.700 -0.091 0.000 1.134 329 T CA 0.502 62.536 62.100 -0.109 0.000 1.051 329 T CB -0.123 68.698 68.868 -0.077 0.000 0.959 329 T HN 0.411 nan 8.240 nan 0.000 0.525 330 K N 1.181 121.523 120.400 -0.096 0.000 2.373 330 K HA 0.299 4.618 4.320 -0.001 0.000 0.202 330 K C -0.406 176.156 176.600 -0.063 0.000 1.025 330 K CA -0.236 56.012 56.287 -0.065 0.000 1.115 330 K CB 0.575 33.046 32.500 -0.048 0.000 0.858 330 K HN 0.192 nan 8.250 nan 0.000 0.525 331 V N 4.503 124.351 119.914 -0.110 0.000 2.498 331 V HA 0.212 4.332 4.120 -0.001 0.000 0.279 331 V C -2.091 173.970 176.094 -0.055 0.000 1.048 331 V CA -1.904 60.340 62.300 -0.093 0.000 0.967 331 V CB 1.088 32.748 31.823 -0.271 0.000 0.988 331 V HN 0.315 nan 8.190 nan 0.000 0.473 332 P HA -0.033 nan 4.420 nan 0.000 0.264 332 P C 0.032 177.311 177.300 -0.035 0.000 1.179 332 P CA 0.145 63.240 63.100 -0.009 0.000 0.763 332 P CB 0.567 32.277 31.700 0.017 0.000 0.806 333 Q N 0.129 119.901 119.800 -0.046 0.000 2.431 333 Q HA -0.013 4.326 4.340 -0.001 0.000 0.210 333 Q C 0.787 176.750 176.000 -0.062 0.000 0.958 333 Q CA 0.379 56.144 55.803 -0.064 0.000 0.957 333 Q CB -0.601 28.104 28.738 -0.055 0.000 1.007 333 Q HN 0.546 nan 8.270 nan 0.000 0.511 334 T N 2.305 116.832 114.554 -0.046 0.000 2.866 334 T HA 0.065 4.414 4.350 -0.001 0.000 0.293 334 T C -2.455 172.208 174.700 -0.061 0.000 1.005 334 T CA -1.095 60.981 62.100 -0.040 0.000 1.162 334 T CB 0.609 69.464 68.868 -0.022 0.000 0.968 334 T HN -0.018 nan 8.240 nan 0.000 0.530 335 P HA 0.370 nan 4.420 nan 0.000 0.278 335 P C -0.798 176.488 177.300 -0.024 0.000 1.238 335 P CA -0.764 62.306 63.100 -0.050 0.000 0.794 335 P CB 0.554 32.227 31.700 -0.044 0.000 0.955 336 L N 2.710 123.926 121.223 -0.011 0.000 2.332 336 L HA 0.339 4.678 4.340 -0.001 0.000 0.269 336 L C 1.542 178.486 176.870 0.123 0.000 1.016 336 L CA -0.540 54.331 54.840 0.053 0.000 0.809 336 L CB -0.244 41.811 42.059 -0.007 0.000 1.280 336 L HN 0.427 nan 8.230 nan 0.000 0.447 337 H N -0.846 118.176 119.070 -0.080 0.000 2.551 337 H HA 0.038 4.593 4.556 -0.001 0.000 0.266 337 H C 1.500 176.807 175.328 -0.035 0.000 0.977 337 H CA 0.758 56.778 56.048 -0.047 0.000 1.163 337 H CB -0.182 29.548 29.762 -0.053 0.000 1.381 337 H HN 0.629 nan 8.280 nan 0.000 0.581 338 T N -0.544 114.065 114.554 0.092 0.000 2.620 338 T HA -0.296 4.053 4.350 -0.001 0.000 0.267 338 T C 2.318 176.997 174.700 -0.035 0.000 1.044 338 T CA 1.887 63.998 62.100 0.018 0.000 1.161 338 T CB -0.469 68.470 68.868 0.118 0.000 0.862 338 T HN 0.378 nan 8.240 nan 0.000 0.438 339 S N 0.167 115.863 115.700 -0.006 0.000 2.365 339 S HA -0.164 4.306 4.470 -0.001 0.000 0.225 339 S C 2.200 176.763 174.600 -0.061 0.000 1.039 339 S CA 1.448 59.612 58.200 -0.059 0.000 1.033 339 S CB -0.219 62.975 63.200 -0.010 0.000 0.887 339 S HN 0.428 nan 8.310 nan 0.000 0.447 340 R N 0.064 120.543 120.500 -0.035 0.000 2.080 340 R HA 0.050 4.389 4.340 -0.001 0.000 0.222 340 R C 2.141 178.420 176.300 -0.035 0.000 1.107 340 R CA 1.234 57.313 56.100 -0.035 0.000 0.980 340 R CB -0.445 29.838 30.300 -0.028 0.000 0.879 340 R HN 0.368 nan 8.270 nan 0.000 0.439 341 V N 1.871 121.780 119.914 -0.007 0.000 2.568 341 V HA -0.248 3.872 4.120 -0.001 0.000 0.253 341 V C 2.261 178.296 176.094 -0.097 0.000 1.072 341 V CA 1.208 63.510 62.300 0.003 0.000 1.084 341 V CB -0.470 31.402 31.823 0.082 0.000 0.676 341 V HN 0.258 nan 8.190 nan 0.000 0.469 342 L N 0.690 121.810 121.223 -0.171 0.000 2.044 342 L HA -0.105 4.235 4.340 -0.001 0.000 0.205 342 L C 2.586 179.293 176.870 -0.271 0.000 1.075 342 L CA 2.029 56.674 54.840 -0.326 0.000 0.747 342 L CB -0.769 41.094 42.059 -0.325 0.000 0.903 342 L HN 0.469 nan 8.230 nan 0.000 0.435 343 K N -1.142 119.165 120.400 -0.156 0.000 2.155 343 K HA -0.164 4.155 4.320 -0.001 0.000 0.203 343 K C 1.789 178.344 176.600 -0.075 0.000 1.052 343 K CA 1.332 57.556 56.287 -0.104 0.000 0.948 343 K CB -0.520 31.941 32.500 -0.065 0.000 0.728 343 K HN 0.279 nan 8.250 nan 0.000 0.448 344 E N 0.837 120.999 120.200 -0.064 0.000 2.515 344 E HA -0.127 4.223 4.350 -0.001 0.000 0.201 344 E C -0.034 176.547 176.600 -0.032 0.000 1.071 344 E CA 0.439 56.818 56.400 -0.035 0.000 0.880 344 E CB 0.209 29.899 29.700 -0.018 0.000 0.828 344 E HN 0.219 nan 8.360 nan 0.000 0.540 345 D N -0.455 119.905 120.400 -0.067 0.000 2.945 345 D HA 0.097 4.736 4.640 -0.001 0.000 0.366 345 D C 0.429 176.707 176.300 -0.038 0.000 1.352 345 D CA -0.103 53.872 54.000 -0.043 0.000 0.810 345 D CB 0.233 41.001 40.800 -0.053 0.000 1.170 345 D HN -0.066 nan 8.370 nan 0.000 0.461 346 K N 0.171 120.562 120.400 -0.014 0.000 2.283 346 K HA -0.101 4.218 4.320 -0.001 0.000 0.202 346 K C 1.502 178.176 176.600 0.123 0.000 1.048 346 K CA 0.922 57.230 56.287 0.036 0.000 0.948 346 K CB 0.538 33.055 32.500 0.028 0.000 0.742 346 K HN 0.161 nan 8.250 nan 0.000 0.458 347 E N 0.834 121.097 120.200 0.104 0.000 1.996 347 E HA -0.205 4.144 4.350 -0.001 0.000 0.197 347 E C 1.174 177.869 176.600 0.157 0.000 1.002 347 E CA 1.370 57.837 56.400 0.111 0.000 0.840 347 E CB -0.581 29.167 29.700 0.079 0.000 0.786 347 E HN 0.388 nan 8.360 nan 0.000 0.469 348 R N 0.239 120.845 120.500 0.177 0.000 4.160 348 R HA 0.085 4.424 4.340 -0.001 0.000 0.216 348 R C 0.683 177.179 176.300 0.327 0.000 2.009 348 R CA 0.072 56.293 56.100 0.203 0.000 1.664 348 R CB -0.864 29.547 30.300 0.184 0.000 1.216 348 R HN 0.270 nan 8.270 nan 0.000 0.648 349 W N 0.909 122.233 121.300 0.039 0.000 2.075 349 W HA 0.220 4.880 4.660 -0.000 0.000 0.332 349 W C -0.612 175.930 176.519 0.038 0.000 0.905 349 W CA 0.092 57.459 57.345 0.036 0.000 2.126 349 W CB 0.661 30.138 29.460 0.028 0.000 1.143 349 W HN 0.406 nan 8.180 nan 0.000 0.542 350 E N 0.000 120.261 120.200 0.101 0.000 2.725 350 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 350 E CA 0.000 56.432 56.400 0.053 0.000 0.976 350 E CB 0.000 29.745 29.700 0.076 0.000 0.812 350 E HN 0.000 nan 8.360 nan 0.000 0.440