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 3c15_1_C DATA FIRST_RESID 36 DATA SEQUENCE VYRATHRLLL LGAGESGKST IVKQMRILHV NXXXXXXXXX XXXXXXXXXX DATA SEQUENCE GEKATKVQDI KNNLKEAIET IVAAMSNLVP PVELANPENQ FRVDYILSVM DATA SEQUENCE NVPDFDFPPE FYEHAKALWE DEGVRACYER SNEYQLIDCA QYFLDKIDVI DATA SEQUENCE KQDDYVPSDQ DLLRCRVLTS GIFETKFQVD KVNFHMFDVG GQRDERRKWI DATA SEQUENCE QCFNDVTAII FVVASSSYNM VIREDNQTNR LQEALNLFKS IWNNRWLRTI DATA SEQUENCE SVILFLNKQD LLAEKVLAGK SKIEDYFPEF ARYTTPEDAT PEPGEDPRVT DATA SEQUENCE RAKYFIRDEF LRISTASGDG RHYCYPHFTC AVDTENIRRV FNDCRDIIQR DATA SEQUENCE MHL 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 36 V HA 0.000 nan 4.120 nan 0.000 0.244 36 V C 0.000 176.120 176.094 0.043 0.000 1.182 36 V CA 0.000 62.324 62.300 0.040 0.000 1.235 36 V CB 0.000 31.871 31.823 0.080 0.000 1.184 37 Y N 1.976 122.233 120.300 -0.072 0.000 2.509 37 Y HA 0.031 4.580 4.550 -0.001 0.000 0.293 37 Y C 2.453 178.275 175.900 -0.131 0.000 1.133 37 Y CA 1.327 59.374 58.100 -0.089 0.000 1.283 37 Y CB 0.194 38.613 38.460 -0.069 0.000 1.001 37 Y HN 0.156 nan 8.280 nan 0.000 0.555 38 R N -0.929 119.547 120.500 -0.039 0.000 2.161 38 R HA 0.156 4.496 4.340 -0.001 0.000 0.213 38 R C 2.116 178.216 176.300 -0.333 0.000 1.055 38 R CA 0.846 56.844 56.100 -0.170 0.000 0.996 38 R CB -0.917 29.304 30.300 -0.133 0.000 0.901 38 R HN 0.238 nan 8.270 nan 0.000 0.456 39 A N 1.129 123.803 122.820 -0.244 0.000 2.209 39 A HA 0.003 4.323 4.320 -0.001 0.000 0.212 39 A C 0.630 178.032 177.584 -0.303 0.000 1.158 39 A CA 0.641 52.534 52.037 -0.241 0.000 0.742 39 A CB -0.363 18.562 19.000 -0.125 0.000 0.790 39 A HN 0.265 nan 8.150 nan 0.000 0.472 40 T N -0.735 113.593 114.554 -0.376 0.000 2.912 40 T HA 0.564 4.913 4.350 -0.001 0.000 0.280 40 T C -0.487 173.848 174.700 -0.609 0.000 0.989 40 T CA -0.401 61.486 62.100 -0.356 0.000 0.995 40 T CB 0.819 69.500 68.868 -0.312 0.000 1.077 40 T HN 0.356 nan 8.240 nan 0.000 0.531 41 H N 0.562 119.457 119.070 -0.291 0.000 2.934 41 H HA 0.345 4.901 4.556 -0.001 0.000 0.340 41 H C -0.687 174.589 175.328 -0.087 0.000 1.008 41 H CA -0.677 55.242 56.048 -0.216 0.000 1.317 41 H CB 1.614 31.110 29.762 -0.445 0.000 1.670 41 H HN 0.361 nan 8.280 nan 0.000 0.516 42 R N 2.996 123.557 120.500 0.101 0.000 2.198 42 R HA 0.382 4.721 4.340 -0.001 0.000 0.339 42 R C -0.323 176.140 176.300 0.271 0.000 1.020 42 R CA -0.369 55.860 56.100 0.216 0.000 0.864 42 R CB 0.897 31.372 30.300 0.292 0.000 1.105 42 R HN 0.340 nan 8.270 nan 0.000 0.463 43 L N 3.733 125.121 121.223 0.276 0.000 2.322 43 L HA 0.489 4.829 4.340 -0.001 0.000 0.279 43 L C -0.849 176.207 176.870 0.310 0.000 1.036 43 L CA -1.100 53.897 54.840 0.262 0.000 0.807 43 L CB 1.407 43.631 42.059 0.275 0.000 1.226 43 L HN 0.336 nan 8.230 nan 0.000 0.433 44 L N 4.041 125.393 121.223 0.215 0.000 2.333 44 L HA 0.522 4.861 4.340 -0.001 0.000 0.280 44 L C -1.049 175.843 176.870 0.036 0.000 1.004 44 L CA -0.158 54.785 54.840 0.172 0.000 0.820 44 L CB 1.615 43.725 42.059 0.087 0.000 1.247 44 L HN 0.415 nan 8.230 nan 0.000 0.416 45 L N 6.373 127.597 121.223 0.002 0.000 2.265 45 L HA 0.524 4.863 4.340 -0.001 0.000 0.289 45 L C -0.680 176.060 176.870 -0.217 0.000 1.033 45 L CA -0.116 54.666 54.840 -0.096 0.000 0.814 45 L CB 0.934 42.959 42.059 -0.057 0.000 1.203 45 L HN 0.579 nan 8.230 nan 0.000 0.423 46 L N 2.805 123.870 121.223 -0.262 0.000 2.279 46 L HA 0.995 5.335 4.340 -0.001 0.000 0.262 46 L C 0.224 176.812 176.870 -0.469 0.000 1.019 46 L CA -0.842 53.736 54.840 -0.436 0.000 0.823 46 L CB 2.136 43.995 42.059 -0.333 0.000 1.358 46 L HN 0.661 nan 8.230 nan 0.000 0.432 47 G N -0.177 108.370 108.800 -0.422 0.000 2.347 47 G HA2 0.407 4.366 3.960 -0.001 0.000 0.321 47 G HA3 0.407 4.366 3.960 -0.001 0.000 0.321 47 G C -1.394 173.528 174.900 0.035 0.000 1.412 47 G CA -0.267 44.481 45.100 -0.585 0.000 0.990 47 G HN 0.826 nan 8.290 nan 0.000 0.637 48 A N -0.544 122.310 122.820 0.056 0.000 2.310 48 A HA 0.771 5.090 4.320 -0.001 0.000 0.260 48 A C 1.380 179.039 177.584 0.124 0.000 1.112 48 A CA 0.784 52.921 52.037 0.166 0.000 0.804 48 A CB -0.145 18.948 19.000 0.156 0.000 1.081 48 A HN 2.394 nan 8.150 nan 0.000 0.499 49 G N -1.419 107.458 108.800 0.127 0.000 2.380 49 G HA2 0.404 4.363 3.960 -0.001 0.000 0.242 49 G HA3 0.404 4.363 3.960 -0.001 0.000 0.242 49 G C 0.226 175.165 174.900 0.065 0.000 1.298 49 G CA 0.698 45.859 45.100 0.101 0.000 0.878 49 G HN 0.976 nan 8.290 nan 0.000 0.542 50 E N -0.105 120.126 120.200 0.052 0.000 3.916 50 E HA -0.329 4.020 4.350 -0.001 0.000 0.331 50 E C 2.072 178.677 176.600 0.008 0.000 0.729 50 E CA 0.991 57.408 56.400 0.028 0.000 1.222 50 E CB -1.440 28.275 29.700 0.025 0.000 1.633 50 E HN 0.701 nan 8.360 nan 0.000 0.437 51 S N -0.792 114.909 115.700 0.002 0.000 2.359 51 S HA -0.076 4.393 4.470 -0.001 0.000 0.224 51 S C 1.708 176.288 174.600 -0.032 0.000 1.035 51 S CA 1.419 59.601 58.200 -0.030 0.000 1.018 51 S CB 0.137 63.288 63.200 -0.082 0.000 0.876 51 S HN 0.917 nan 8.310 nan 0.000 0.448 52 G N 0.034 108.819 108.800 -0.025 0.000 3.268 52 G HA2 -0.005 3.954 3.960 -0.001 0.000 0.220 52 G HA3 -0.005 3.954 3.960 -0.001 0.000 0.220 52 G C 0.602 175.497 174.900 -0.009 0.000 0.942 52 G CA 0.093 45.184 45.100 -0.016 0.000 0.918 52 G HN 0.392 nan 8.290 nan 0.000 0.658 53 K N 0.822 121.210 120.400 -0.019 0.000 2.057 53 K HA -0.009 4.310 4.320 -0.001 0.000 0.206 53 K C 2.537 179.133 176.600 -0.007 0.000 1.050 53 K CA 1.685 57.959 56.287 -0.022 0.000 0.935 53 K CB -0.133 32.353 32.500 -0.023 0.000 0.715 53 K HN 0.255 nan 8.250 nan 0.000 0.439 54 S N 0.752 116.451 115.700 -0.002 0.000 2.368 54 S HA -0.112 4.357 4.470 -0.001 0.000 0.224 54 S C 2.027 176.606 174.600 -0.035 0.000 1.029 54 S CA 1.742 59.933 58.200 -0.015 0.000 0.988 54 S CB -0.475 62.714 63.200 -0.018 0.000 0.838 54 S HN 0.342 nan 8.310 nan 0.000 0.462 55 T N 2.786 117.320 114.554 -0.035 0.000 2.803 55 T HA -0.033 4.317 4.350 -0.001 0.000 0.269 55 T C 1.621 176.288 174.700 -0.055 0.000 1.052 55 T CA 0.883 62.953 62.100 -0.050 0.000 1.136 55 T CB -0.295 68.543 68.868 -0.051 0.000 0.864 55 T HN 0.224 nan 8.240 nan 0.000 0.467 56 I N 0.908 121.462 120.570 -0.027 0.000 2.233 56 I HA -0.065 4.104 4.170 -0.001 0.000 0.243 56 I C 2.573 178.638 176.117 -0.087 0.000 1.093 56 I CA 0.854 62.144 61.300 -0.018 0.000 1.380 56 I CB -1.253 36.782 38.000 0.058 0.000 1.067 56 I HN 0.138 nan 8.210 nan 0.000 0.413 57 V N 1.118 120.989 119.914 -0.072 0.000 2.343 57 V HA -0.284 3.835 4.120 -0.001 0.000 0.247 57 V C 2.507 178.519 176.094 -0.136 0.000 1.051 57 V CA 1.619 63.861 62.300 -0.095 0.000 1.036 57 V CB -0.757 31.042 31.823 -0.039 0.000 0.654 57 V HN 0.385 nan 8.190 nan 0.000 0.451 58 K N -0.441 119.891 120.400 -0.113 0.000 2.001 58 K HA -0.244 4.075 4.320 -0.001 0.000 0.214 58 K C 2.320 178.819 176.600 -0.167 0.000 1.050 58 K CA 1.711 57.925 56.287 -0.122 0.000 0.934 58 K CB -0.334 32.108 32.500 -0.096 0.000 0.718 58 K HN 0.363 nan 8.250 nan 0.000 0.443 59 Q N -0.079 119.616 119.800 -0.175 0.000 2.268 59 Q HA -0.177 4.162 4.340 -0.001 0.000 0.210 59 Q C 2.016 177.809 176.000 -0.345 0.000 0.988 59 Q CA 1.296 56.964 55.803 -0.225 0.000 0.883 59 Q CB -0.154 28.470 28.738 -0.191 0.000 0.911 59 Q HN 0.394 nan 8.270 nan 0.000 0.430 60 M N -0.416 118.942 119.600 -0.402 0.000 2.156 60 M HA -0.087 4.392 4.480 -0.001 0.000 0.264 60 M C 2.045 178.073 176.300 -0.454 0.000 1.067 60 M CA 1.297 56.222 55.300 -0.624 0.000 1.131 60 M CB -0.792 31.318 32.600 -0.816 0.000 1.368 60 M HN 0.159 nan 8.290 nan 0.000 0.416 61 R N 0.242 120.571 120.500 -0.285 0.000 2.070 61 R HA -0.106 4.234 4.340 -0.001 0.000 0.233 61 R C 2.143 178.318 176.300 -0.208 0.000 1.137 61 R CA 1.230 57.215 56.100 -0.193 0.000 0.945 61 R CB -0.410 29.811 30.300 -0.131 0.000 0.845 61 R HN 0.261 nan 8.270 nan 0.000 0.430 62 I N 1.093 121.533 120.570 -0.216 0.000 2.236 62 I HA -0.293 3.877 4.170 -0.001 0.000 0.249 62 I C 2.257 178.202 176.117 -0.286 0.000 1.102 62 I CA 1.647 62.822 61.300 -0.210 0.000 1.365 62 I CB -0.932 36.955 38.000 -0.188 0.000 1.051 62 I HN 0.251 nan 8.210 nan 0.000 0.420 63 L N -0.847 120.109 121.223 -0.445 0.000 2.253 63 L HA -0.016 4.323 4.340 -0.001 0.000 0.205 63 L C 1.456 177.797 176.870 -0.882 0.000 1.078 63 L CA 0.803 55.196 54.840 -0.746 0.000 0.805 63 L CB -0.162 41.260 42.059 -1.062 0.000 0.963 63 L HN 0.343 nan 8.230 nan 0.000 0.459 64 H N -1.714 117.201 119.070 -0.257 0.000 3.124 64 H HA 0.394 4.950 4.556 -0.001 0.000 0.250 64 H C -0.462 174.827 175.328 -0.064 0.000 1.184 64 H CA 0.060 56.017 56.048 -0.152 0.000 1.013 64 H CB 0.645 30.309 29.762 -0.163 0.000 1.891 64 H HN -0.036 nan 8.280 nan 0.000 0.687 65 V N 0.969 120.868 119.914 -0.026 0.000 3.126 65 V HA 0.228 4.347 4.120 -0.001 0.000 0.314 65 V C 0.424 176.504 176.094 -0.024 0.000 1.138 65 V CA -1.218 61.081 62.300 -0.001 0.000 1.034 65 V CB 2.114 33.929 31.823 -0.014 0.000 1.075 65 V HN 0.163 nan 8.190 nan 0.000 0.442 87 E N 0.618 120.793 120.200 -0.041 0.000 2.152 87 E HA 0.184 4.534 4.350 -0.001 0.000 0.195 87 E C 1.902 178.472 176.600 -0.050 0.000 0.934 87 E CA 0.653 57.028 56.400 -0.042 0.000 0.869 87 E CB 0.374 30.048 29.700 -0.043 0.000 0.842 87 E HN 0.348 nan 8.360 nan 0.000 0.472 88 K N 0.776 121.139 120.400 -0.063 0.000 2.352 88 K HA 0.261 4.581 4.320 -0.001 0.000 0.194 88 K C 1.898 178.448 176.600 -0.083 0.000 1.038 88 K CA 0.508 56.749 56.287 -0.076 0.000 1.023 88 K CB 0.427 32.870 32.500 -0.094 0.000 0.840 88 K HN -0.022 nan 8.250 nan 0.000 0.519 89 A N 1.044 123.819 122.820 -0.076 0.000 2.032 89 A HA -0.226 4.093 4.320 -0.001 0.000 0.221 89 A C 2.205 179.756 177.584 -0.055 0.000 1.165 89 A CA 2.336 54.331 52.037 -0.070 0.000 0.645 89 A CB -0.932 18.035 19.000 -0.055 0.000 0.807 89 A HN 0.324 nan 8.150 nan 0.000 0.453 90 T N -1.391 113.135 114.554 -0.047 0.000 2.904 90 T HA -0.065 4.285 4.350 -0.001 0.000 0.267 90 T C 1.804 176.479 174.700 -0.042 0.000 1.059 90 T CA 1.672 63.749 62.100 -0.037 0.000 1.137 90 T CB -0.265 68.585 68.868 -0.029 0.000 0.879 90 T HN 0.534 nan 8.240 nan 0.000 0.467 91 K N 0.412 120.782 120.400 -0.050 0.000 2.486 91 K HA 0.086 4.406 4.320 -0.001 0.000 0.194 91 K C 1.978 178.546 176.600 -0.053 0.000 1.033 91 K CA 0.262 56.521 56.287 -0.048 0.000 1.004 91 K CB 0.080 32.553 32.500 -0.045 0.000 0.798 91 K HN 0.244 nan 8.250 nan 0.000 0.495 92 V N 0.951 120.830 119.914 -0.058 0.000 2.237 92 V HA -0.291 3.828 4.120 -0.001 0.000 0.245 92 V C 2.363 178.405 176.094 -0.086 0.000 1.046 92 V CA 1.879 64.158 62.300 -0.034 0.000 1.007 92 V CB -0.562 31.253 31.823 -0.015 0.000 0.638 92 V HN 0.307 nan 8.190 nan 0.000 0.445 93 Q N 0.786 120.530 119.800 -0.093 0.000 2.082 93 Q HA -0.295 4.044 4.340 -0.001 0.000 0.211 93 Q C 1.782 177.708 176.000 -0.123 0.000 1.002 93 Q CA 2.578 58.308 55.803 -0.122 0.000 0.868 93 Q CB -0.794 27.915 28.738 -0.048 0.000 0.931 93 Q HN 0.650 nan 8.270 nan 0.000 0.414 94 D N -0.669 119.685 120.400 -0.076 0.000 2.133 94 D HA -0.153 4.486 4.640 -0.001 0.000 0.195 94 D C 1.860 178.101 176.300 -0.099 0.000 0.997 94 D CA 1.517 55.483 54.000 -0.056 0.000 0.840 94 D CB -0.195 40.586 40.800 -0.033 0.000 0.947 94 D HN 0.437 nan 8.370 nan 0.000 0.452 95 I N 0.396 120.866 120.570 -0.167 0.000 2.353 95 I HA -0.184 3.986 4.170 -0.001 0.000 0.248 95 I C 2.230 178.113 176.117 -0.391 0.000 1.119 95 I CA 0.817 61.903 61.300 -0.356 0.000 1.417 95 I CB -0.064 37.688 38.000 -0.413 0.000 1.078 95 I HN -0.109 nan 8.210 nan 0.000 0.421 96 K N 1.026 121.206 120.400 -0.366 0.000 2.063 96 K HA -0.201 4.118 4.320 -0.001 0.000 0.208 96 K C 1.774 178.211 176.600 -0.271 0.000 1.048 96 K CA 2.088 58.037 56.287 -0.563 0.000 0.928 96 K CB -0.329 31.473 32.500 -1.165 0.000 0.713 96 K HN 0.424 nan 8.250 nan 0.000 0.442 97 N N 0.357 119.004 118.700 -0.088 0.000 2.142 97 N HA -0.107 4.633 4.740 -0.001 0.000 0.186 97 N C 1.421 176.974 175.510 0.072 0.000 1.023 97 N CA 1.143 54.257 53.050 0.107 0.000 0.852 97 N CB -0.159 38.381 38.487 0.088 0.000 0.998 97 N HN 0.228 nan 8.380 nan 0.000 0.424 98 N N 0.402 119.110 118.700 0.013 0.000 2.091 98 N HA -0.179 4.561 4.740 -0.001 0.000 0.193 98 N C 1.565 177.138 175.510 0.105 0.000 1.021 98 N CA 0.703 53.799 53.050 0.077 0.000 0.862 98 N CB -0.079 38.475 38.487 0.112 0.000 1.018 98 N HN 0.105 nan 8.380 nan 0.000 0.429 99 L N 1.824 123.062 121.223 0.025 0.000 1.994 99 L HA -0.155 4.184 4.340 -0.001 0.000 0.208 99 L C 2.199 179.206 176.870 0.227 0.000 1.071 99 L CA 1.764 56.668 54.840 0.106 0.000 0.745 99 L CB -0.622 41.485 42.059 0.080 0.000 0.892 99 L HN 0.028 nan 8.230 nan 0.000 0.431 100 K N -0.352 120.225 120.400 0.296 0.000 1.978 100 K HA -0.241 4.079 4.320 -0.001 0.000 0.214 100 K C 1.976 178.684 176.600 0.180 0.000 1.049 100 K CA 2.175 58.667 56.287 0.342 0.000 0.939 100 K CB -0.300 32.253 32.500 0.088 0.000 0.721 100 K HN 0.400 nan 8.250 nan 0.000 0.441 101 E N -0.298 119.971 120.200 0.114 0.000 2.187 101 E HA -0.260 4.090 4.350 -0.001 0.000 0.199 101 E C 1.885 178.547 176.600 0.102 0.000 1.004 101 E CA 1.208 57.658 56.400 0.085 0.000 0.813 101 E CB -0.155 29.592 29.700 0.079 0.000 0.736 101 E HN 0.491 nan 8.360 nan 0.000 0.468 102 A N 0.911 123.800 122.820 0.115 0.000 1.872 102 A HA -0.139 4.180 4.320 -0.001 0.000 0.214 102 A C 2.162 179.801 177.584 0.091 0.000 1.187 102 A CA 0.937 53.038 52.037 0.106 0.000 0.614 102 A CB -0.381 18.668 19.000 0.081 0.000 0.826 102 A HN 0.215 nan 8.150 nan 0.000 0.442 103 I N 1.159 121.769 120.570 0.066 0.000 2.202 103 I HA -0.240 3.930 4.170 -0.001 0.000 0.242 103 I C 2.457 178.611 176.117 0.062 0.000 1.091 103 I CA 2.251 63.579 61.300 0.046 0.000 1.368 103 I CB -0.541 37.453 38.000 -0.010 0.000 1.058 103 I HN 0.635 nan 8.210 nan 0.000 0.410 104 E N -1.204 119.031 120.200 0.059 0.000 2.153 104 E HA -0.213 4.136 4.350 -0.001 0.000 0.194 104 E C 1.908 178.524 176.600 0.026 0.000 0.988 104 E CA 1.763 58.179 56.400 0.027 0.000 0.811 104 E CB -0.908 28.795 29.700 0.005 0.000 0.746 104 E HN 0.409 nan 8.360 nan 0.000 0.466 105 T N 1.542 116.134 114.554 0.064 0.000 2.746 105 T HA -0.069 4.281 4.350 -0.001 0.000 0.267 105 T C 1.901 176.637 174.700 0.061 0.000 1.039 105 T CA 1.387 63.538 62.100 0.084 0.000 1.142 105 T CB -0.207 68.762 68.868 0.168 0.000 0.866 105 T HN 0.173 nan 8.240 nan 0.000 0.444 106 I N 1.572 122.224 120.570 0.137 0.000 2.286 106 I HA -0.155 4.014 4.170 -0.001 0.000 0.248 106 I C 2.544 178.666 176.117 0.009 0.000 1.115 106 I CA 0.925 62.317 61.300 0.152 0.000 1.392 106 I CB -0.523 37.656 38.000 0.299 0.000 1.065 106 I HN 0.171 nan 8.210 nan 0.000 0.418 107 V N -0.948 118.974 119.914 0.014 0.000 2.488 107 V HA -0.034 4.085 4.120 -0.001 0.000 0.246 107 V C 2.644 178.696 176.094 -0.070 0.000 1.046 107 V CA 1.290 63.580 62.300 -0.017 0.000 1.053 107 V CB -1.410 30.412 31.823 -0.002 0.000 0.679 107 V HN 0.308 nan 8.190 nan 0.000 0.458 108 A N 1.109 123.880 122.820 -0.082 0.000 1.908 108 A HA -0.025 4.294 4.320 -0.001 0.000 0.218 108 A C 2.500 179.986 177.584 -0.164 0.000 1.181 108 A CA 2.529 54.507 52.037 -0.099 0.000 0.627 108 A CB -1.134 17.821 19.000 -0.075 0.000 0.818 108 A HN 0.925 nan 8.150 nan 0.000 0.445 109 A N -0.419 122.218 122.820 -0.306 0.000 1.940 109 A HA -0.181 4.139 4.320 -0.001 0.000 0.219 109 A C 2.220 179.633 177.584 -0.284 0.000 1.176 109 A CA 1.868 53.606 52.037 -0.499 0.000 0.631 109 A CB -0.636 17.551 19.000 -1.355 0.000 0.814 109 A HN 0.573 nan 8.150 nan 0.000 0.446 110 M N 0.446 119.935 119.600 -0.185 0.000 2.089 110 M HA -0.221 4.258 4.480 -0.001 0.000 0.257 110 M C 2.424 178.684 176.300 -0.066 0.000 1.071 110 M CA 2.240 57.486 55.300 -0.091 0.000 1.096 110 M CB -0.661 31.908 32.600 -0.052 0.000 1.330 110 M HN 0.640 nan 8.290 nan 0.000 0.403 111 S N -0.133 115.525 115.700 -0.069 0.000 2.425 111 S HA -0.031 4.438 4.470 -0.001 0.000 0.225 111 S C 1.179 175.752 174.600 -0.044 0.000 1.024 111 S CA 1.028 59.198 58.200 -0.049 0.000 0.951 111 S CB -0.869 62.302 63.200 -0.047 0.000 0.796 111 S HN 0.558 nan 8.310 nan 0.000 0.498 112 N N 0.986 119.651 118.700 -0.058 0.000 2.449 112 N HA 0.300 5.040 4.740 -0.001 0.000 0.191 112 N C -0.092 175.403 175.510 -0.025 0.000 1.161 112 N CA -0.062 52.963 53.050 -0.041 0.000 0.863 112 N CB -0.071 38.388 38.487 -0.047 0.000 0.980 112 N HN 0.358 nan 8.380 nan 0.000 0.458 113 L N 0.631 121.838 121.223 -0.026 0.000 2.454 113 L HA 0.391 4.730 4.340 -0.001 0.000 0.256 113 L C -0.123 176.754 176.870 0.013 0.000 1.136 113 L CA -0.769 54.076 54.840 0.007 0.000 0.804 113 L CB 1.181 43.250 42.059 0.018 0.000 1.181 113 L HN -0.101 nan 8.230 nan 0.000 0.469 114 V N 1.296 121.225 119.914 0.026 0.000 2.419 114 V HA 0.301 4.421 4.120 -0.001 0.000 0.287 114 V C -1.925 174.182 176.094 0.022 0.000 1.017 114 V CA -1.298 61.014 62.300 0.020 0.000 0.844 114 V CB 0.945 32.779 31.823 0.019 0.000 1.011 114 V HN 0.671 nan 8.190 nan 0.000 0.429 115 P HA 0.371 nan 4.420 nan 0.000 0.272 115 P C -2.697 174.609 177.300 0.010 0.000 1.230 115 P CA -1.299 61.807 63.100 0.011 0.000 0.788 115 P CB 0.255 31.960 31.700 0.008 0.000 0.949 116 P HA 0.041 nan 4.420 nan 0.000 0.272 116 P C -0.624 176.674 177.300 -0.003 0.000 1.230 116 P CA -0.031 63.065 63.100 -0.006 0.000 0.788 116 P CB 0.464 32.156 31.700 -0.014 0.000 0.949 117 V N 1.381 121.292 119.914 -0.006 0.000 2.435 117 V HA 0.305 4.424 4.120 -0.001 0.000 0.290 117 V C 0.637 176.725 176.094 -0.009 0.000 1.030 117 V CA -0.605 61.695 62.300 0.000 0.000 0.881 117 V CB 0.945 32.777 31.823 0.015 0.000 0.983 117 V HN 0.480 nan 8.190 nan 0.000 0.445 118 E N 2.988 123.182 120.200 -0.010 0.000 2.318 118 E HA 0.532 4.882 4.350 -0.001 0.000 0.265 118 E C -0.839 175.752 176.600 -0.015 0.000 1.069 118 E CA -0.670 55.720 56.400 -0.018 0.000 0.893 118 E CB 1.568 31.257 29.700 -0.018 0.000 1.076 118 E HN 0.507 nan 8.360 nan 0.000 0.414 119 L N 1.160 122.369 121.223 -0.023 0.000 2.436 119 L HA 0.189 4.529 4.340 -0.001 0.000 0.265 119 L C 1.065 177.923 176.870 -0.020 0.000 1.168 119 L CA -0.165 54.663 54.840 -0.021 0.000 0.815 119 L CB 0.631 42.672 42.059 -0.030 0.000 1.109 119 L HN 0.664 nan 8.230 nan 0.000 0.462 120 A N 1.585 124.394 122.820 -0.018 0.000 2.218 120 A HA 0.101 4.421 4.320 -0.001 0.000 0.209 120 A C 0.495 178.070 177.584 -0.016 0.000 1.168 120 A CA 0.337 52.364 52.037 -0.017 0.000 0.804 120 A CB -0.289 18.700 19.000 -0.019 0.000 0.834 120 A HN 0.762 nan 8.150 nan 0.000 0.482 121 N N -0.101 118.590 118.700 -0.016 0.000 2.664 121 N HA 0.244 4.983 4.740 -0.001 0.000 0.257 121 N C -2.715 172.782 175.510 -0.022 0.000 1.108 121 N CA -1.042 52.002 53.050 -0.011 0.000 0.822 121 N CB 1.609 40.094 38.487 -0.003 0.000 1.199 121 N HN -0.067 nan 8.380 nan 0.000 0.529 122 P HA -0.059 nan 4.420 nan 0.000 0.228 122 P C 0.694 177.941 177.300 -0.088 0.000 1.151 122 P CA 1.024 64.085 63.100 -0.065 0.000 0.770 122 P CB 0.582 32.247 31.700 -0.057 0.000 0.786 123 E N -0.405 119.787 120.200 -0.014 0.000 2.110 123 E HA -0.166 4.184 4.350 -0.001 0.000 0.193 123 E C 1.618 178.248 176.600 0.051 0.000 0.988 123 E CA 0.903 57.343 56.400 0.066 0.000 0.804 123 E CB -1.060 28.702 29.700 0.104 0.000 0.745 123 E HN 0.234 nan 8.360 nan 0.000 0.458 124 N N 0.709 119.410 118.700 0.001 0.000 2.513 124 N HA -0.175 4.564 4.740 -0.001 0.000 0.187 124 N C 1.557 177.029 175.510 -0.064 0.000 1.056 124 N CA 0.752 53.799 53.050 -0.004 0.000 0.907 124 N CB -0.129 38.355 38.487 -0.005 0.000 0.954 124 N HN 0.167 nan 8.380 nan 0.000 0.445 125 Q N 0.366 120.056 119.800 -0.184 0.000 2.112 125 Q HA -0.106 4.234 4.340 -0.001 0.000 0.206 125 Q C 1.357 177.196 176.000 -0.269 0.000 0.987 125 Q CA 1.618 57.243 55.803 -0.296 0.000 0.858 125 Q CB -0.475 27.968 28.738 -0.493 0.000 0.905 125 Q HN 0.347 nan 8.270 nan 0.000 0.420 126 F N -0.195 119.733 119.950 -0.037 0.000 2.216 126 F HA -0.075 4.452 4.527 -0.001 0.000 0.300 126 F C 2.238 177.988 175.800 -0.082 0.000 1.085 126 F CA 1.319 59.290 58.000 -0.048 0.000 1.326 126 F CB -0.324 38.645 39.000 -0.051 0.000 1.027 126 F HN 0.067 nan 8.300 nan 0.000 0.497 127 R N 0.042 120.563 120.500 0.036 0.000 2.062 127 R HA -0.089 4.250 4.340 -0.001 0.000 0.231 127 R C 2.243 178.549 176.300 0.009 0.000 1.136 127 R CA 1.396 57.444 56.100 -0.086 0.000 0.948 127 R CB -1.061 29.190 30.300 -0.082 0.000 0.845 127 R HN 0.091 nan 8.270 nan 0.000 0.430 128 V N 2.077 121.986 119.914 -0.009 0.000 2.278 128 V HA -0.340 3.780 4.120 -0.001 0.000 0.251 128 V C 1.714 177.804 176.094 -0.006 0.000 1.062 128 V CA 2.145 64.436 62.300 -0.015 0.000 1.038 128 V CB -0.528 31.267 31.823 -0.047 0.000 0.646 128 V HN 0.339 nan 8.190 nan 0.000 0.447 129 D N -1.347 119.052 120.400 -0.001 0.000 2.104 129 D HA -0.226 4.413 4.640 -0.001 0.000 0.194 129 D C 1.943 178.267 176.300 0.040 0.000 0.994 129 D CA 1.939 55.951 54.000 0.019 0.000 0.830 129 D CB -0.335 40.500 40.800 0.058 0.000 0.959 129 D HN 0.610 nan 8.370 nan 0.000 0.452 130 Y N 1.526 121.802 120.300 -0.040 0.000 2.097 130 Y HA -0.239 4.311 4.550 -0.000 0.000 0.282 130 Y C 2.278 178.174 175.900 -0.006 0.000 1.152 130 Y CA 1.363 59.444 58.100 -0.030 0.000 1.136 130 Y CB -0.300 38.084 38.460 -0.127 0.000 0.975 130 Y HN -0.114 nan 8.280 nan 0.000 0.498 131 I N 0.279 120.879 120.570 0.049 0.000 2.163 131 I HA -0.325 3.845 4.170 -0.001 0.000 0.243 131 I C 2.406 178.447 176.117 -0.125 0.000 1.085 131 I CA 1.619 62.902 61.300 -0.030 0.000 1.347 131 I CB -1.284 36.725 38.000 0.015 0.000 1.044 131 I HN 0.385 nan 8.210 nan 0.000 0.408 132 L N 0.494 121.661 121.223 -0.093 0.000 2.141 132 L HA -0.161 4.178 4.340 -0.001 0.000 0.209 132 L C 2.663 179.459 176.870 -0.123 0.000 1.094 132 L CA 1.364 56.149 54.840 -0.092 0.000 0.763 132 L CB -0.610 41.412 42.059 -0.062 0.000 0.908 132 L HN 0.320 nan 8.230 nan 0.000 0.437 133 S N -0.129 115.477 115.700 -0.157 0.000 2.423 133 S HA -0.106 4.364 4.470 -0.001 0.000 0.231 133 S C 1.677 176.156 174.600 -0.203 0.000 1.014 133 S CA 1.002 59.106 58.200 -0.159 0.000 0.965 133 S CB -0.603 62.507 63.200 -0.149 0.000 0.785 133 S HN 0.358 nan 8.310 nan 0.000 0.495 134 V N -1.624 118.107 119.914 -0.305 0.000 3.650 134 V HA 0.331 4.451 4.120 -0.001 0.000 0.271 134 V C 2.123 178.010 176.094 -0.344 0.000 1.281 134 V CA 0.641 62.740 62.300 -0.335 0.000 1.120 134 V CB -0.807 30.731 31.823 -0.475 0.000 0.856 134 V HN 0.441 nan 8.190 nan 0.000 0.443 135 M N 1.683 121.139 119.600 -0.241 0.000 2.108 135 M HA -0.201 4.278 4.480 -0.001 0.000 0.257 135 M C 1.448 177.643 176.300 -0.175 0.000 1.071 135 M CA 2.297 57.482 55.300 -0.192 0.000 1.093 135 M CB -0.140 32.391 32.600 -0.115 0.000 1.345 135 M HN 0.469 nan 8.290 nan 0.000 0.403 136 N N 0.031 118.650 118.700 -0.135 0.000 2.230 136 N HA 0.146 4.886 4.740 -0.001 0.000 0.202 136 N C -0.617 174.845 175.510 -0.081 0.000 1.119 136 N CA 0.031 53.025 53.050 -0.093 0.000 0.851 136 N CB 0.368 38.821 38.487 -0.058 0.000 0.990 136 N HN 0.146 nan 8.380 nan 0.000 0.497 137 V N 3.136 122.985 119.914 -0.108 0.000 2.617 137 V HA -0.032 4.088 4.120 -0.001 0.000 0.304 137 V C -0.924 175.162 176.094 -0.012 0.000 1.040 137 V CA -0.529 61.747 62.300 -0.039 0.000 1.149 137 V CB 0.500 32.338 31.823 0.025 0.000 0.914 137 V HN 0.117 nan 8.190 nan 0.000 0.487 138 P HA -0.003 nan 4.420 nan 0.000 0.208 138 P C 0.117 177.448 177.300 0.051 0.000 1.203 138 P CA 0.656 63.770 63.100 0.023 0.000 0.920 138 P CB 0.140 31.852 31.700 0.020 0.000 0.769 139 D N -0.683 119.752 120.400 0.058 0.000 2.524 139 D HA 0.200 4.839 4.640 -0.001 0.000 0.222 139 D C -0.799 175.552 176.300 0.084 0.000 1.142 139 D CA -0.418 53.624 54.000 0.069 0.000 0.973 139 D CB -0.846 39.979 40.800 0.041 0.000 1.025 139 D HN -0.089 nan 8.370 nan 0.000 0.519 140 F N 1.960 121.855 119.950 -0.090 0.000 2.504 140 F HA 0.090 4.616 4.527 -0.001 0.000 0.369 140 F C 1.136 176.854 175.800 -0.136 0.000 1.082 140 F CA -0.534 57.327 58.000 -0.231 0.000 1.216 140 F CB 0.898 39.572 39.000 -0.543 0.000 1.108 140 F HN 0.241 nan 8.300 nan 0.000 0.554 141 D N 5.409 125.353 120.400 -0.760 0.000 2.347 141 D HA -0.123 4.516 4.640 -0.001 0.000 0.215 141 D C 0.635 176.713 176.300 -0.369 0.000 0.976 141 D CA 0.654 54.391 54.000 -0.439 0.000 0.884 141 D CB -0.318 40.271 40.800 -0.351 0.000 0.915 141 D HN 0.554 nan 8.370 nan 0.000 0.526 142 F N 0.514 119.911 119.950 -0.923 0.000 2.738 142 F HA -0.191 4.335 4.527 -0.001 0.000 0.232 142 F C -1.757 173.983 175.800 -0.100 0.000 1.025 142 F CA -0.407 57.314 58.000 -0.466 0.000 0.895 142 F CB -1.549 37.369 39.000 -0.137 0.000 0.839 142 F HN 0.068 nan 8.300 nan 0.000 0.850 143 P HA 0.190 nan 4.420 nan 0.000 0.278 143 P C -2.088 175.381 177.300 0.281 0.000 1.258 143 P CA -1.406 61.756 63.100 0.103 0.000 0.811 143 P CB 0.901 32.609 31.700 0.014 0.000 1.063 144 P HA -0.185 nan 4.420 nan 0.000 0.218 144 P C 1.133 178.518 177.300 0.142 0.000 1.146 144 P CA 1.531 64.757 63.100 0.210 0.000 0.813 144 P CB 0.014 31.750 31.700 0.060 0.000 0.778 145 E N -0.767 119.424 120.200 -0.015 0.000 2.012 145 E HA -0.214 4.135 4.350 -0.001 0.000 0.197 145 E C 1.743 178.117 176.600 -0.378 0.000 1.007 145 E CA 1.126 57.298 56.400 -0.380 0.000 0.816 145 E CB -1.530 27.911 29.700 -0.431 0.000 0.762 145 E HN 0.194 nan 8.360 nan 0.000 0.451 146 F N 0.257 120.124 119.950 -0.138 0.000 2.106 146 F HA -0.364 4.162 4.527 -0.001 0.000 0.299 146 F C 1.811 177.554 175.800 -0.095 0.000 1.082 146 F CA 1.741 59.744 58.000 0.005 0.000 1.244 146 F CB -0.287 38.754 39.000 0.068 0.000 0.997 146 F HN 0.069 nan 8.300 nan 0.000 0.486 147 Y N 0.239 120.645 120.300 0.178 0.000 2.243 147 Y HA -0.099 4.450 4.550 -0.001 0.000 0.293 147 Y C 2.457 178.321 175.900 -0.059 0.000 1.124 147 Y CA 1.503 59.657 58.100 0.090 0.000 1.159 147 Y CB -0.859 37.678 38.460 0.128 0.000 1.008 147 Y HN 0.111 nan 8.280 nan 0.000 0.527 148 E N -0.595 119.617 120.200 0.019 0.000 2.058 148 E HA -0.232 4.118 4.350 -0.001 0.000 0.194 148 E C 1.890 178.469 176.600 -0.035 0.000 0.997 148 E CA 1.524 57.886 56.400 -0.063 0.000 0.801 148 E CB -0.224 29.371 29.700 -0.175 0.000 0.746 148 E HN 0.572 nan 8.360 nan 0.000 0.450 149 H N 0.153 119.152 119.070 -0.119 0.000 2.326 149 H HA 0.028 4.583 4.556 -0.001 0.000 0.301 149 H C 2.128 177.369 175.328 -0.145 0.000 1.081 149 H CA 1.249 57.204 56.048 -0.154 0.000 1.334 149 H CB -0.672 28.935 29.762 -0.260 0.000 1.385 149 H HN 0.203 nan 8.280 nan 0.000 0.504 150 A N 1.322 124.049 122.820 -0.156 0.000 1.883 150 A HA -0.224 4.096 4.320 -0.001 0.000 0.217 150 A C 2.411 180.007 177.584 0.020 0.000 1.186 150 A CA 1.974 53.898 52.037 -0.189 0.000 0.624 150 A CB -0.491 18.259 19.000 -0.418 0.000 0.822 150 A HN 0.361 nan 8.150 nan 0.000 0.444 151 K N -0.516 119.917 120.400 0.056 0.000 2.032 151 K HA -0.142 4.178 4.320 -0.001 0.000 0.209 151 K C 2.259 178.947 176.600 0.147 0.000 1.048 151 K CA 1.287 57.657 56.287 0.138 0.000 0.927 151 K CB -0.388 32.179 32.500 0.111 0.000 0.712 151 K HN 0.395 nan 8.250 nan 0.000 0.441 152 A N 1.484 124.364 122.820 0.100 0.000 1.869 152 A HA -0.232 4.087 4.320 -0.001 0.000 0.218 152 A C 2.162 179.797 177.584 0.086 0.000 1.203 152 A CA 1.907 53.995 52.037 0.084 0.000 0.638 152 A CB -0.987 18.066 19.000 0.088 0.000 0.831 152 A HN 0.335 nan 8.150 nan 0.000 0.450 153 L N -2.096 119.184 121.223 0.096 0.000 1.989 153 L HA -0.246 4.093 4.340 -0.001 0.000 0.211 153 L C 2.650 179.614 176.870 0.157 0.000 1.071 153 L CA 1.857 56.757 54.840 0.099 0.000 0.749 153 L CB -0.649 41.463 42.059 0.089 0.000 0.890 153 L HN 0.791 nan 8.230 nan 0.000 0.431 154 W N 1.407 122.695 121.300 -0.019 0.000 2.341 154 W HA -0.212 4.447 4.660 -0.001 0.000 0.283 154 W C 2.088 178.597 176.519 -0.017 0.000 1.215 154 W CA 1.234 58.565 57.345 -0.024 0.000 1.211 154 W CB 0.148 29.588 29.460 -0.033 0.000 1.131 154 W HN 0.297 nan 8.180 nan 0.000 0.552 155 E N -0.076 120.109 120.200 -0.025 0.000 2.158 155 E HA -0.127 4.223 4.350 -0.001 0.000 0.191 155 E C 0.607 177.127 176.600 -0.134 0.000 0.982 155 E CA 0.635 56.959 56.400 -0.127 0.000 0.823 155 E CB -0.925 28.755 29.700 -0.033 0.000 0.766 155 E HN 0.166 nan 8.360 nan 0.000 0.468 156 D N 2.317 122.677 120.400 -0.068 0.000 2.426 156 D HA -0.108 4.531 4.640 -0.001 0.000 0.261 156 D C 1.059 177.307 176.300 -0.086 0.000 1.245 156 D CA 0.311 54.280 54.000 -0.053 0.000 0.917 156 D CB 0.715 41.507 40.800 -0.014 0.000 1.123 156 D HN 0.102 nan 8.370 nan 0.000 0.508 157 E N 2.838 122.989 120.200 -0.082 0.000 2.130 157 E HA -0.201 4.148 4.350 -0.001 0.000 0.196 157 E C 1.676 178.247 176.600 -0.050 0.000 0.998 157 E CA 1.262 57.612 56.400 -0.083 0.000 0.806 157 E CB -0.099 29.566 29.700 -0.060 0.000 0.738 157 E HN 0.725 nan 8.360 nan 0.000 0.459 158 G N 0.680 109.463 108.800 -0.028 0.000 2.421 158 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.216 158 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.216 158 G C 1.685 176.594 174.900 0.015 0.000 1.171 158 G CA 1.035 46.131 45.100 -0.006 0.000 0.775 158 G HN 0.240 nan 8.290 nan 0.000 0.543 159 V N 0.759 120.682 119.914 0.015 0.000 2.332 159 V HA -0.221 3.898 4.120 -0.001 0.000 0.248 159 V C 2.950 179.107 176.094 0.104 0.000 1.055 159 V CA 2.187 64.527 62.300 0.067 0.000 1.038 159 V CB -0.510 31.365 31.823 0.086 0.000 0.651 159 V HN 0.327 nan 8.190 nan 0.000 0.450 160 R N 0.024 120.515 120.500 -0.014 0.000 2.081 160 R HA -0.114 4.226 4.340 -0.001 0.000 0.235 160 R C 2.487 178.858 176.300 0.119 0.000 1.131 160 R CA 1.423 57.502 56.100 -0.036 0.000 0.960 160 R CB -0.666 29.483 30.300 -0.253 0.000 0.856 160 R HN 0.534 nan 8.270 nan 0.000 0.436 161 A N 0.632 123.489 122.820 0.062 0.000 1.948 161 A HA -0.264 4.055 4.320 -0.001 0.000 0.220 161 A C 2.389 180.039 177.584 0.110 0.000 1.177 161 A CA 1.767 53.845 52.037 0.068 0.000 0.636 161 A CB -1.080 17.942 19.000 0.037 0.000 0.815 161 A HN 0.580 nan 8.150 nan 0.000 0.449 162 C N -1.846 117.539 119.300 0.142 0.000 2.435 162 C HA -0.069 4.391 4.460 -0.001 0.000 0.279 162 C C 2.459 177.635 174.990 0.310 0.000 1.321 162 C CA 1.046 60.178 59.018 0.189 0.000 1.752 162 C CB -1.446 26.383 27.740 0.147 0.000 1.959 162 C HN 0.715 nan 8.230 nan 0.000 0.500 163 Y N 1.796 122.228 120.300 0.220 0.000 2.352 163 Y HA -0.041 4.508 4.550 -0.001 0.000 0.292 163 Y C 2.244 178.236 175.900 0.153 0.000 1.136 163 Y CA 1.857 60.111 58.100 0.256 0.000 1.227 163 Y CB -0.375 38.287 38.460 0.337 0.000 0.991 163 Y HN 0.337 nan 8.280 nan 0.000 0.545 164 E N 0.801 120.982 120.200 -0.031 0.000 2.077 164 E HA -0.158 4.192 4.350 -0.001 0.000 0.193 164 E C 1.516 178.029 176.600 -0.145 0.000 0.989 164 E CA 1.182 57.497 56.400 -0.141 0.000 0.800 164 E CB -0.297 29.396 29.700 -0.011 0.000 0.746 164 E HN 0.559 nan 8.360 nan 0.000 0.452 165 R N 1.469 121.956 120.500 -0.021 0.000 2.541 165 R HA 0.071 4.411 4.340 -0.001 0.000 0.245 165 R C 1.768 178.027 176.300 -0.069 0.000 1.154 165 R CA 0.293 56.400 56.100 0.012 0.000 1.179 165 R CB -0.206 30.162 30.300 0.113 0.000 1.189 165 R HN 0.072 nan 8.270 nan 0.000 0.526 166 S N 0.741 116.253 115.700 -0.313 0.000 2.507 166 S HA -0.149 4.321 4.470 -0.001 0.000 0.235 166 S C 1.616 175.768 174.600 -0.747 0.000 0.988 166 S CA 0.911 58.623 58.200 -0.813 0.000 0.944 166 S CB -0.262 62.591 63.200 -0.577 0.000 0.762 166 S HN 0.495 nan 8.310 nan 0.000 0.526 167 N N 1.640 120.101 118.700 -0.399 0.000 2.354 167 N HA -0.106 4.634 4.740 -0.001 0.000 0.179 167 N C 1.035 176.438 175.510 -0.178 0.000 1.021 167 N CA 1.011 53.896 53.050 -0.274 0.000 0.887 167 N CB -0.458 37.906 38.487 -0.205 0.000 0.974 167 N HN 0.406 nan 8.380 nan 0.000 0.437 168 E N -0.241 119.896 120.200 -0.105 0.000 2.516 168 E HA -0.002 4.348 4.350 -0.001 0.000 0.199 168 E C -0.648 176.054 176.600 0.170 0.000 1.069 168 E CA 0.504 56.946 56.400 0.070 0.000 0.876 168 E CB -0.162 29.633 29.700 0.158 0.000 0.843 168 E HN 0.695 nan 8.360 nan 0.000 0.530 169 Y N -3.757 116.552 120.300 0.015 0.000 2.656 169 Y HA 0.426 4.975 4.550 -0.001 0.000 0.334 169 Y C -1.048 174.865 175.900 0.022 0.000 1.179 169 Y CA -1.576 56.538 58.100 0.022 0.000 1.050 169 Y CB 0.717 39.194 38.460 0.028 0.000 1.308 169 Y HN -0.399 nan 8.280 nan 0.000 0.456 170 Q N 2.544 122.443 119.800 0.164 0.000 2.307 170 Q HA 0.444 4.783 4.340 -0.001 0.000 0.259 170 Q C -1.532 174.530 176.000 0.104 0.000 0.998 170 Q CA -0.259 55.587 55.803 0.071 0.000 0.923 170 Q CB 1.674 30.464 28.738 0.087 0.000 1.196 170 Q HN 0.733 nan 8.270 nan 0.000 0.416 171 L N 3.843 125.071 121.223 0.008 0.000 2.464 171 L HA 0.447 4.786 4.340 -0.001 0.000 0.266 171 L C -0.471 176.425 176.870 0.044 0.000 0.965 171 L CA -0.738 54.137 54.840 0.058 0.000 0.833 171 L CB 1.585 43.654 42.059 0.016 0.000 1.296 171 L HN 0.592 nan 8.230 nan 0.000 0.405 172 I N 0.132 120.751 120.570 0.082 0.000 2.993 172 I HA 0.168 4.337 4.170 -0.001 0.000 0.286 172 I C 0.075 176.231 176.117 0.064 0.000 1.215 172 I CA 0.045 61.387 61.300 0.070 0.000 1.393 172 I CB 0.417 38.473 38.000 0.092 0.000 1.371 172 I HN 0.608 nan 8.210 nan 0.000 0.602 173 D N 2.360 122.780 120.400 0.033 0.000 2.348 173 D HA 0.005 4.644 4.640 -0.001 0.000 0.211 173 D C 1.545 177.837 176.300 -0.013 0.000 0.998 173 D CA 0.941 54.946 54.000 0.009 0.000 0.873 173 D CB 0.113 40.897 40.800 -0.026 0.000 0.925 173 D HN 0.836 nan 8.370 nan 0.000 0.524 174 C N -0.559 118.733 119.300 -0.014 0.000 2.625 174 C HA 0.690 5.150 4.460 -0.001 0.000 0.285 174 C C 2.267 177.247 174.990 -0.017 0.000 1.279 174 C CA -0.528 58.420 59.018 -0.116 0.000 1.698 174 C CB -0.683 26.976 27.740 -0.134 0.000 1.821 174 C HN 0.103 nan 8.230 nan 0.000 0.600 175 A N 2.062 124.910 122.820 0.046 0.000 1.821 175 A HA -0.245 4.075 4.320 -0.001 0.000 0.215 175 A C 2.341 179.794 177.584 -0.219 0.000 1.216 175 A CA 2.018 54.043 52.037 -0.020 0.000 0.615 175 A CB -1.178 17.881 19.000 0.097 0.000 0.862 175 A HN 0.696 nan 8.150 nan 0.000 0.450 176 Q N -2.053 117.630 119.800 -0.194 0.000 2.234 176 Q HA -0.246 4.093 4.340 -0.001 0.000 0.206 176 Q C 1.771 177.726 176.000 -0.075 0.000 0.980 176 Q CA 2.266 57.936 55.803 -0.223 0.000 0.869 176 Q CB -0.447 28.297 28.738 0.011 0.000 0.912 176 Q HN 0.770 nan 8.270 nan 0.000 0.436 177 Y N -0.392 119.793 120.300 -0.191 0.000 2.153 177 Y HA -0.135 4.414 4.550 -0.001 0.000 0.289 177 Y C 1.254 177.035 175.900 -0.199 0.000 1.127 177 Y CA 1.590 59.558 58.100 -0.221 0.000 1.131 177 Y CB -0.207 38.036 38.460 -0.363 0.000 0.995 177 Y HN 0.143 nan 8.280 nan 0.000 0.505 178 F N 0.139 120.076 119.950 -0.021 0.000 2.163 178 F HA -0.107 4.420 4.527 -0.001 0.000 0.297 178 F C 2.105 177.742 175.800 -0.273 0.000 1.094 178 F CA 1.101 59.021 58.000 -0.133 0.000 1.290 178 F CB -1.039 37.960 39.000 -0.000 0.000 1.017 178 F HN 0.039 nan 8.300 nan 0.000 0.483 179 L N -0.427 120.633 121.223 -0.271 0.000 2.131 179 L HA -0.212 4.127 4.340 -0.001 0.000 0.210 179 L C 1.804 178.416 176.870 -0.430 0.000 1.092 179 L CA 1.131 55.577 54.840 -0.657 0.000 0.759 179 L CB -0.645 40.386 42.059 -1.712 0.000 0.903 179 L HN 0.001 nan 8.230 nan 0.000 0.435 180 D N 0.536 120.827 120.400 -0.183 0.000 2.350 180 D HA -0.118 4.522 4.640 -0.001 0.000 0.216 180 D C 1.270 177.549 176.300 -0.034 0.000 0.968 180 D CA 0.960 54.998 54.000 0.063 0.000 0.894 180 D CB 0.074 40.905 40.800 0.051 0.000 0.909 180 D HN 0.446 nan 8.370 nan 0.000 0.520 181 K N 0.130 120.467 120.400 -0.105 0.000 3.202 181 K HA 0.217 4.536 4.320 -0.001 0.000 0.206 181 K C 0.812 177.365 176.600 -0.079 0.000 1.142 181 K CA -0.163 56.066 56.287 -0.095 0.000 0.979 181 K CB -0.027 32.381 32.500 -0.154 0.000 0.863 181 K HN -0.057 nan 8.250 nan 0.000 0.479 182 I N 1.086 121.635 120.570 -0.035 0.000 2.179 182 I HA -0.278 3.891 4.170 -0.001 0.000 0.242 182 I C 1.472 177.561 176.117 -0.046 0.000 1.088 182 I CA 1.300 62.608 61.300 0.013 0.000 1.357 182 I CB -0.091 37.964 38.000 0.091 0.000 1.051 182 I HN 0.328 nan 8.210 nan 0.000 0.409 183 D N 0.495 120.868 120.400 -0.046 0.000 2.158 183 D HA -0.153 4.486 4.640 -0.001 0.000 0.197 183 D C 2.317 178.528 176.300 -0.148 0.000 0.995 183 D CA 1.339 55.291 54.000 -0.080 0.000 0.846 183 D CB -0.261 40.514 40.800 -0.041 0.000 0.941 183 D HN 0.194 nan 8.370 nan 0.000 0.456 184 V N 1.052 120.869 119.914 -0.161 0.000 2.323 184 V HA -0.175 3.944 4.120 -0.001 0.000 0.244 184 V C 2.534 178.332 176.094 -0.494 0.000 1.041 184 V CA 1.012 63.193 62.300 -0.199 0.000 1.025 184 V CB -0.390 31.367 31.823 -0.110 0.000 0.656 184 V HN 0.162 nan 8.190 nan 0.000 0.451 185 I N 1.135 121.308 120.570 -0.662 0.000 2.394 185 I HA -0.249 3.920 4.170 -0.001 0.000 0.251 185 I C 2.549 178.259 176.117 -0.679 0.000 1.136 185 I CA 1.817 62.478 61.300 -1.065 0.000 1.425 185 I CB -0.519 37.103 38.000 -0.631 0.000 1.079 185 I HN 0.427 nan 8.210 nan 0.000 0.425 186 K N 0.804 120.858 120.400 -0.577 0.000 2.211 186 K HA -0.090 4.229 4.320 -0.001 0.000 0.203 186 K C 0.618 176.919 176.600 -0.497 0.000 1.050 186 K CA 0.637 56.398 56.287 -0.876 0.000 0.945 186 K CB -0.277 31.584 32.500 -1.066 0.000 0.732 186 K HN 0.236 nan 8.250 nan 0.000 0.451 187 Q N 2.700 122.319 119.800 -0.301 0.000 2.274 187 Q HA -0.070 4.269 4.340 -0.001 0.000 0.280 187 Q C 0.321 176.280 176.000 -0.070 0.000 1.047 187 Q CA 0.597 56.314 55.803 -0.144 0.000 0.907 187 Q CB 0.801 29.498 28.738 -0.067 0.000 1.171 187 Q HN 0.491 nan 8.270 nan 0.000 0.381 188 D N 2.086 122.447 120.400 -0.064 0.000 2.309 188 D HA -0.183 4.457 4.640 -0.001 0.000 0.212 188 D C 0.330 176.631 176.300 0.001 0.000 0.968 188 D CA 0.904 54.885 54.000 -0.032 0.000 0.882 188 D CB -0.014 40.766 40.800 -0.034 0.000 0.918 188 D HN 0.543 nan 8.370 nan 0.000 0.503 189 D N -0.616 119.791 120.400 0.012 0.000 2.722 189 D HA -0.037 4.603 4.640 -0.001 0.000 0.239 189 D C -0.355 175.978 176.300 0.055 0.000 1.249 189 D CA -0.929 53.081 54.000 0.016 0.000 0.830 189 D CB -1.232 39.569 40.800 0.001 0.000 1.025 189 D HN 0.156 nan 8.370 nan 0.000 0.486 190 Y N 1.051 121.310 120.300 -0.069 0.000 2.402 190 Y HA 0.362 4.912 4.550 -0.001 0.000 0.333 190 Y C -0.813 175.054 175.900 -0.055 0.000 1.076 190 Y CA -1.037 57.023 58.100 -0.067 0.000 1.299 190 Y CB 1.117 39.523 38.460 -0.090 0.000 1.197 190 Y HN -0.055 nan 8.280 nan 0.000 0.517 191 V N 10.005 129.603 119.914 -0.527 0.000 2.407 191 V HA 0.541 4.661 4.120 -0.001 0.000 0.291 191 V C -2.510 173.116 176.094 -0.780 0.000 1.018 191 V CA -2.458 59.516 62.300 -0.543 0.000 0.842 191 V CB 1.324 33.006 31.823 -0.235 0.000 0.996 191 V HN 0.787 nan 8.190 nan 0.000 0.426 192 P HA 0.266 nan 4.420 nan 0.000 0.276 192 P C -0.087 177.110 177.300 -0.172 0.000 1.230 192 P CA 0.095 62.888 63.100 -0.511 0.000 0.776 192 P CB 0.900 32.437 31.700 -0.271 0.000 0.888 193 S N 1.440 117.132 115.700 -0.014 0.000 2.598 193 S HA 0.023 4.492 4.470 -0.001 0.000 0.256 193 S C 0.932 175.540 174.600 0.014 0.000 1.350 193 S CA 0.090 58.302 58.200 0.020 0.000 0.984 193 S CB 0.197 63.448 63.200 0.085 0.000 0.930 193 S HN 0.330 nan 8.310 nan 0.000 0.577 194 D N 0.273 120.671 120.400 -0.002 0.000 2.097 194 D HA -0.086 4.554 4.640 -0.001 0.000 0.195 194 D C 2.018 178.315 176.300 -0.006 0.000 0.989 194 D CA 1.587 55.575 54.000 -0.021 0.000 0.827 194 D CB -0.464 40.311 40.800 -0.042 0.000 0.966 194 D HN 0.719 nan 8.370 nan 0.000 0.456 195 Q N 0.761 120.572 119.800 0.018 0.000 2.170 195 Q HA -0.140 4.199 4.340 -0.001 0.000 0.203 195 Q C 1.189 177.208 176.000 0.033 0.000 0.976 195 Q CA 1.496 57.302 55.803 0.006 0.000 0.858 195 Q CB -0.165 28.601 28.738 0.047 0.000 0.907 195 Q HN 0.187 nan 8.270 nan 0.000 0.433 196 D N -0.232 120.274 120.400 0.175 0.000 2.097 196 D HA -0.134 4.505 4.640 -0.001 0.000 0.195 196 D C 1.830 178.266 176.300 0.226 0.000 0.989 196 D CA 1.235 55.435 54.000 0.333 0.000 0.827 196 D CB -0.185 40.862 40.800 0.412 0.000 0.966 196 D HN 0.340 nan 8.370 nan 0.000 0.456 197 L N 0.342 121.623 121.223 0.098 0.000 2.131 197 L HA -0.106 4.234 4.340 -0.001 0.000 0.210 197 L C 2.542 179.421 176.870 0.014 0.000 1.092 197 L CA 0.502 55.369 54.840 0.045 0.000 0.759 197 L CB -0.336 41.718 42.059 -0.010 0.000 0.903 197 L HN 0.033 nan 8.230 nan 0.000 0.435 198 L N -0.632 120.576 121.223 -0.026 0.000 2.072 198 L HA -0.115 4.225 4.340 -0.001 0.000 0.205 198 L C 2.765 179.578 176.870 -0.095 0.000 1.079 198 L CA 0.985 55.781 54.840 -0.073 0.000 0.752 198 L CB -0.441 41.553 42.059 -0.108 0.000 0.906 198 L HN 0.251 nan 8.230 nan 0.000 0.436 199 R N -0.462 119.952 120.500 -0.144 0.000 2.236 199 R HA -0.001 4.338 4.340 -0.001 0.000 0.208 199 R C 1.006 177.285 176.300 -0.036 0.000 1.036 199 R CA 0.075 56.005 56.100 -0.284 0.000 1.001 199 R CB -0.742 29.065 30.300 -0.821 0.000 0.896 199 R HN 0.356 nan 8.270 nan 0.000 0.464 200 C N 1.731 121.148 119.300 0.195 0.000 2.775 200 C HA 0.157 4.616 4.460 -0.001 0.000 0.391 200 C C 0.678 175.748 174.990 0.134 0.000 1.295 200 C CA -0.248 58.940 59.018 0.283 0.000 2.119 200 C CB 0.073 27.918 27.740 0.175 0.000 2.705 200 C HN 0.320 nan 8.230 nan 0.000 0.710 201 R N 3.199 123.776 120.500 0.128 0.000 2.510 201 R HA 0.600 4.939 4.340 -0.001 0.000 0.294 201 R C -2.056 174.275 176.300 0.052 0.000 1.056 201 R CA -0.316 55.827 56.100 0.072 0.000 0.918 201 R CB 1.568 31.914 30.300 0.077 0.000 1.187 201 R HN 0.657 nan 8.270 nan 0.000 0.437 202 V N 6.173 126.102 119.914 0.026 0.000 2.483 202 V HA 0.334 4.453 4.120 -0.001 0.000 0.297 202 V C 0.303 176.407 176.094 0.017 0.000 1.027 202 V CA -0.968 61.342 62.300 0.016 0.000 0.855 202 V CB 1.915 33.731 31.823 -0.011 0.000 0.995 202 V HN 0.699 nan 8.190 nan 0.000 0.424 203 L N 4.743 125.988 121.223 0.036 0.000 2.456 203 L HA 0.417 4.756 4.340 -0.001 0.000 0.272 203 L C 0.498 177.407 176.870 0.065 0.000 1.189 203 L CA 0.487 55.359 54.840 0.053 0.000 0.846 203 L CB 0.987 43.085 42.059 0.065 0.000 1.111 203 L HN 0.669 nan 8.230 nan 0.000 0.475 204 T N 3.351 117.961 114.554 0.093 0.000 2.834 204 T HA 0.292 4.641 4.350 -0.001 0.000 0.298 204 T C 0.138 174.969 174.700 0.218 0.000 0.966 204 T CA 0.043 62.237 62.100 0.156 0.000 1.141 204 T CB 0.241 69.223 68.868 0.189 0.000 0.905 204 T HN 0.763 nan 8.240 nan 0.000 0.535 205 S N 2.045 117.928 115.700 0.305 0.000 2.664 205 S HA 0.760 5.229 4.470 -0.001 0.000 0.262 205 S C 0.131 174.943 174.600 0.353 0.000 1.229 205 S CA -0.351 58.014 58.200 0.275 0.000 1.151 205 S CB 0.864 64.179 63.200 0.190 0.000 1.054 205 S HN 1.347 nan 8.310 nan 0.000 0.483 206 G N 2.083 111.011 108.800 0.213 0.000 2.408 206 G HA2 0.085 4.045 3.960 -0.001 0.000 0.682 206 G HA3 0.085 4.045 3.960 -0.001 0.000 0.682 206 G C -1.171 173.588 174.900 -0.234 0.000 1.303 206 G CA -0.822 44.228 45.100 -0.083 0.000 0.966 206 G HN 0.883 nan 8.290 nan 0.000 0.560 207 I N -0.118 120.179 120.570 -0.456 0.000 2.392 207 I HA 0.622 4.791 4.170 -0.001 0.000 0.295 207 I C -0.602 175.170 176.117 -0.575 0.000 0.985 207 I CA -0.523 60.619 61.300 -0.263 0.000 1.221 207 I CB 1.256 39.213 38.000 -0.072 0.000 1.366 207 I HN 0.316 nan 8.210 nan 0.000 0.467 208 F N 3.816 123.878 119.950 0.186 0.000 2.577 208 F HA 0.324 4.851 4.527 -0.001 0.000 0.344 208 F C 0.310 176.200 175.800 0.150 0.000 1.145 208 F CA -0.700 57.389 58.000 0.148 0.000 0.996 208 F CB 1.334 40.390 39.000 0.093 0.000 1.248 208 F HN 0.441 nan 8.300 nan 0.000 0.447 209 E N 1.859 122.219 120.200 0.267 0.000 2.360 209 E HA 0.385 4.735 4.350 -0.001 0.000 0.269 209 E C -0.848 175.763 176.600 0.018 0.000 1.022 209 E CA 0.200 56.640 56.400 0.067 0.000 0.887 209 E CB 0.801 30.573 29.700 0.121 0.000 0.990 209 E HN 0.560 nan 8.360 nan 0.000 0.426 210 T N 4.874 119.368 114.554 -0.100 0.000 3.031 210 T HA 0.251 4.601 4.350 -0.001 0.000 0.305 210 T C -1.122 173.519 174.700 -0.098 0.000 0.985 210 T CA -0.808 61.267 62.100 -0.042 0.000 1.008 210 T CB 0.919 69.803 68.868 0.027 0.000 1.005 210 T HN 0.341 nan 8.240 nan 0.000 0.444 211 K N 3.256 123.574 120.400 -0.138 0.000 2.227 211 K HA 0.679 4.999 4.320 -0.001 0.000 0.280 211 K C -0.510 176.102 176.600 0.019 0.000 1.041 211 K CA -0.624 55.520 56.287 -0.237 0.000 0.905 211 K CB 0.788 33.086 32.500 -0.337 0.000 1.068 211 K HN 0.588 nan 8.250 nan 0.000 0.470 212 F N -0.621 119.275 119.950 -0.090 0.000 2.675 212 F HA 0.522 5.048 4.527 -0.001 0.000 0.324 212 F C -1.108 174.719 175.800 0.045 0.000 1.106 212 F CA -1.193 56.787 58.000 -0.033 0.000 0.970 212 F CB 1.589 40.556 39.000 -0.055 0.000 1.385 212 F HN 0.353 nan 8.300 nan 0.000 0.489 213 Q N 1.597 121.514 119.800 0.196 0.000 2.285 213 Q HA 0.686 5.025 4.340 -0.001 0.000 0.269 213 Q C -2.314 173.784 176.000 0.164 0.000 1.030 213 Q CA -0.851 55.029 55.803 0.129 0.000 0.788 213 Q CB 2.665 31.455 28.738 0.087 0.000 1.266 213 Q HN 0.781 nan 8.270 nan 0.000 0.438 214 V N 4.092 124.098 119.914 0.153 0.000 2.409 214 V HA 0.269 4.388 4.120 -0.001 0.000 0.290 214 V C -0.968 175.197 176.094 0.119 0.000 1.017 214 V CA -0.613 61.727 62.300 0.067 0.000 0.841 214 V CB 1.570 33.339 31.823 -0.090 0.000 1.003 214 V HN 1.003 nan 8.190 nan 0.000 0.426 215 D N 4.111 124.566 120.400 0.092 0.000 2.718 215 D HA -0.182 4.457 4.640 -0.001 0.000 0.242 215 D C 0.975 177.319 176.300 0.074 0.000 1.123 215 D CA 1.141 55.188 54.000 0.077 0.000 0.690 215 D CB -0.806 40.036 40.800 0.071 0.000 1.059 215 D HN 0.935 nan 8.370 nan 0.000 0.429 216 K N -3.348 117.094 120.400 0.069 0.000 3.577 216 K HA -0.289 4.030 4.320 -0.001 0.000 0.300 216 K C 0.331 176.963 176.600 0.054 0.000 1.235 216 K CA 1.500 57.819 56.287 0.053 0.000 1.028 216 K CB -1.137 31.384 32.500 0.036 0.000 1.306 216 K HN 0.342 nan 8.250 nan 0.000 0.432 217 V N 2.546 122.512 119.914 0.087 0.000 2.614 217 V HA 0.087 4.206 4.120 -0.001 0.000 0.291 217 V C 0.651 176.803 176.094 0.096 0.000 1.049 217 V CA -0.373 61.978 62.300 0.084 0.000 1.038 217 V CB 1.170 33.075 31.823 0.136 0.000 0.980 217 V HN 0.157 nan 8.190 nan 0.000 0.481 218 N N 2.970 121.646 118.700 -0.040 0.000 2.443 218 N HA 0.562 5.302 4.740 -0.001 0.000 0.295 218 N C -1.186 174.135 175.510 -0.314 0.000 1.076 218 N CA -0.227 52.773 53.050 -0.084 0.000 0.919 218 N CB 1.862 40.311 38.487 -0.064 0.000 1.176 218 N HN 0.483 nan 8.380 nan 0.000 0.487 219 F N 1.033 120.759 119.950 -0.374 0.000 2.612 219 F HA 0.225 4.751 4.527 -0.001 0.000 0.332 219 F C 0.377 175.868 175.800 -0.514 0.000 1.167 219 F CA -0.646 57.040 58.000 -0.523 0.000 0.970 219 F CB 1.057 39.308 39.000 -1.248 0.000 1.234 219 F HN 0.262 nan 8.300 nan 0.000 0.453 220 H N 4.537 123.484 119.070 -0.205 0.000 2.527 220 H HA 0.468 5.024 4.556 -0.001 0.000 0.321 220 H C -0.604 174.554 175.328 -0.284 0.000 1.087 220 H CA -0.268 55.611 56.048 -0.282 0.000 1.337 220 H CB 2.038 31.607 29.762 -0.321 0.000 1.440 220 H HN 0.554 nan 8.280 nan 0.000 0.490 221 M N 4.105 123.549 119.600 -0.261 0.000 2.259 221 M HA 0.309 4.788 4.480 -0.001 0.000 0.304 221 M C -1.738 174.382 176.300 -0.300 0.000 1.019 221 M CA -0.708 54.508 55.300 -0.141 0.000 0.922 221 M CB 1.172 33.848 32.600 0.126 0.000 1.600 221 M HN 0.325 nan 8.290 nan 0.000 0.433 222 F N 2.255 122.282 119.950 0.129 0.000 2.427 222 F HA 0.459 4.986 4.527 -0.000 0.000 0.346 222 F C 0.037 175.887 175.800 0.084 0.000 1.120 222 F CA -0.693 57.373 58.000 0.109 0.000 1.033 222 F CB 1.054 40.103 39.000 0.083 0.000 1.126 222 F HN 0.416 nan 8.300 nan 0.000 0.462 223 D N 2.337 122.916 120.400 0.299 0.000 2.198 223 D HA 0.665 5.304 4.640 -0.001 0.000 0.247 223 D C -1.088 175.366 176.300 0.258 0.000 1.010 223 D CA -0.169 53.970 54.000 0.231 0.000 0.880 223 D CB 2.043 42.984 40.800 0.236 0.000 1.209 223 D HN 0.345 nan 8.370 nan 0.000 0.451 224 V N -0.652 119.377 119.914 0.192 0.000 3.114 224 V HA 0.789 4.908 4.120 -0.001 0.000 0.308 224 V C 0.529 176.819 176.094 0.326 0.000 1.168 224 V CA -1.204 61.248 62.300 0.254 0.000 1.015 224 V CB 1.233 33.162 31.823 0.176 0.000 1.050 224 V HN 0.567 nan 8.190 nan 0.000 0.433 225 G N 0.683 109.716 108.800 0.389 0.000 2.254 225 G HA2 0.410 4.369 3.960 -0.001 0.000 0.253 225 G HA3 0.410 4.369 3.960 -0.001 0.000 0.253 225 G C 0.972 176.145 174.900 0.455 0.000 1.246 225 G CA 0.290 45.593 45.100 0.339 0.000 0.946 225 G HN 1.585 nan 8.290 nan 0.000 0.474 226 G N 1.783 110.785 108.800 0.336 0.000 2.511 226 G HA2 -0.022 3.938 3.960 -0.001 0.000 0.217 226 G HA3 -0.022 3.938 3.960 -0.001 0.000 0.217 226 G C 0.888 175.941 174.900 0.255 0.000 1.133 226 G CA 0.075 45.396 45.100 0.368 0.000 0.792 226 G HN 0.640 nan 8.290 nan 0.000 0.539 227 Q N -0.591 119.308 119.800 0.165 0.000 2.471 227 Q HA 0.293 4.632 4.340 -0.001 0.000 0.223 227 Q C 1.373 177.385 176.000 0.019 0.000 1.045 227 Q CA -0.514 55.343 55.803 0.089 0.000 0.956 227 Q CB 0.879 29.663 28.738 0.076 0.000 1.249 227 Q HN 0.167 nan 8.270 nan 0.000 0.549 228 R N 0.718 121.215 120.500 -0.005 0.000 2.075 228 R HA -0.143 4.197 4.340 -0.001 0.000 0.232 228 R C 1.274 177.522 176.300 -0.087 0.000 1.126 228 R CA 1.805 57.868 56.100 -0.061 0.000 0.963 228 R CB -0.084 30.200 30.300 -0.027 0.000 0.858 228 R HN 0.666 nan 8.270 nan 0.000 0.435 229 D N 0.401 120.777 120.400 -0.040 0.000 2.218 229 D HA -0.131 4.509 4.640 -0.001 0.000 0.204 229 D C 1.532 177.800 176.300 -0.052 0.000 0.976 229 D CA 0.887 54.864 54.000 -0.037 0.000 0.853 229 D CB 0.031 40.828 40.800 -0.005 0.000 0.939 229 D HN 0.153 nan 8.370 nan 0.000 0.481 230 E N 0.164 120.336 120.200 -0.047 0.000 2.318 230 E HA 0.069 4.418 4.350 -0.001 0.000 0.193 230 E C 1.865 178.387 176.600 -0.131 0.000 0.998 230 E CA 0.070 56.463 56.400 -0.012 0.000 0.859 230 E CB 0.132 29.889 29.700 0.095 0.000 0.812 230 E HN 0.319 nan 8.360 nan 0.000 0.492 231 R N 1.033 121.298 120.500 -0.391 0.000 2.152 231 R HA -0.102 4.237 4.340 -0.001 0.000 0.232 231 R C 2.232 178.141 176.300 -0.651 0.000 1.117 231 R CA 1.158 56.632 56.100 -1.043 0.000 0.981 231 R CB -0.357 29.272 30.300 -1.118 0.000 0.870 231 R HN 0.133 nan 8.270 nan 0.000 0.451 232 R N 0.970 121.287 120.500 -0.306 0.000 2.377 232 R HA -0.090 4.249 4.340 -0.001 0.000 0.207 232 R C 1.004 177.236 176.300 -0.113 0.000 1.075 232 R CA 1.209 57.200 56.100 -0.183 0.000 1.035 232 R CB -0.109 30.118 30.300 -0.121 0.000 0.857 232 R HN 0.167 nan 8.270 nan 0.000 0.475 233 K N -0.357 120.020 120.400 -0.039 0.000 2.323 233 K HA 0.025 4.344 4.320 -0.001 0.000 0.197 233 K C 1.231 177.926 176.600 0.159 0.000 1.043 233 K CA 0.308 56.628 56.287 0.054 0.000 0.997 233 K CB 0.048 32.609 32.500 0.101 0.000 0.807 233 K HN 0.098 nan 8.250 nan 0.000 0.497 234 W N 1.583 122.843 121.300 -0.066 0.000 2.304 234 W HA -0.205 4.456 4.660 0.002 0.000 0.315 234 W C 1.946 178.312 176.519 -0.254 0.000 1.233 234 W CA 0.374 57.715 57.345 -0.007 0.000 1.261 234 W CB -1.147 28.398 29.460 0.140 0.000 1.150 234 W HN 0.056 nan 8.180 nan 0.000 0.494 235 I N 0.896 121.210 120.570 -0.426 0.000 2.290 235 I HA -0.348 3.822 4.170 -0.001 0.000 0.253 235 I C 2.025 177.958 176.117 -0.306 0.000 1.112 235 I CA 1.890 62.746 61.300 -0.739 0.000 1.377 235 I CB -0.453 37.194 38.000 -0.589 0.000 1.060 235 I HN 0.082 nan 8.210 nan 0.000 0.428 236 Q N -1.116 118.588 119.800 -0.160 0.000 2.515 236 Q HA -0.043 4.296 4.340 -0.001 0.000 0.214 236 Q C 1.444 177.365 176.000 -0.132 0.000 0.971 236 Q CA 0.661 56.386 55.803 -0.131 0.000 0.952 236 Q CB -0.043 28.631 28.738 -0.107 0.000 0.999 236 Q HN 0.581 nan 8.270 nan 0.000 0.524 237 C N -1.674 117.603 119.300 -0.038 0.000 3.642 237 C HA 0.217 4.676 4.460 -0.001 0.000 0.305 237 C C 1.404 176.453 174.990 0.098 0.000 1.492 237 C CA -0.616 58.334 59.018 -0.114 0.000 1.809 237 C CB -0.338 27.294 27.740 -0.179 0.000 2.639 237 C HN 0.435 nan 8.230 nan 0.000 0.672 238 F N 2.324 122.211 119.950 -0.105 0.000 2.084 238 F HA 0.034 4.562 4.527 0.001 0.000 0.296 238 F C 1.378 177.150 175.800 -0.045 0.000 1.111 238 F CA 1.112 59.089 58.000 -0.039 0.000 1.224 238 F CB -0.834 38.154 39.000 -0.019 0.000 0.991 238 F HN 0.189 nan 8.300 nan 0.000 0.471 239 N N 0.716 119.474 118.700 0.098 0.000 2.483 239 N HA 0.019 4.758 4.740 -0.001 0.000 0.264 239 N C -0.154 175.365 175.510 0.014 0.000 1.197 239 N CA 0.766 53.833 53.050 0.028 0.000 0.927 239 N CB 0.163 38.636 38.487 -0.023 0.000 1.065 239 N HN 0.171 nan 8.380 nan 0.000 0.461 240 D N 0.017 120.431 120.400 0.022 0.000 2.839 240 D HA -0.190 4.449 4.640 -0.001 0.000 0.194 240 D C -0.507 175.814 176.300 0.035 0.000 0.988 240 D CA 0.400 54.421 54.000 0.034 0.000 1.009 240 D CB -1.301 39.530 40.800 0.052 0.000 1.067 240 D HN 0.347 nan 8.370 nan 0.000 0.444 241 V N 1.731 121.658 119.914 0.021 0.000 2.485 241 V HA 0.058 4.177 4.120 -0.001 0.000 0.287 241 V C 1.659 177.764 176.094 0.019 0.000 1.022 241 V CA 1.486 63.806 62.300 0.034 0.000 1.067 241 V CB 1.278 33.101 31.823 -0.000 0.000 0.967 241 V HN 0.209 nan 8.190 nan 0.000 0.479 242 T N 5.819 120.406 114.554 0.054 0.000 2.904 242 T HA 0.279 4.628 4.350 -0.001 0.000 0.267 242 T C 0.440 175.162 174.700 0.037 0.000 1.059 242 T CA 1.239 63.351 62.100 0.020 0.000 1.137 242 T CB 0.019 68.966 68.868 0.132 0.000 0.879 242 T HN 1.186 nan 8.240 nan 0.000 0.467 243 A N 0.075 122.947 122.820 0.087 0.000 2.583 243 A HA 0.565 4.884 4.320 -0.001 0.000 0.292 243 A C -1.773 175.874 177.584 0.105 0.000 1.045 243 A CA -0.896 51.204 52.037 0.105 0.000 0.672 243 A CB 0.755 19.835 19.000 0.132 0.000 1.283 243 A HN 0.106 nan 8.150 nan 0.000 0.419 244 I N 1.490 122.129 120.570 0.115 0.000 2.353 244 I HA 0.385 4.555 4.170 -0.001 0.000 0.293 244 I C -0.376 175.801 176.117 0.101 0.000 0.992 244 I CA -0.237 61.123 61.300 0.100 0.000 1.268 244 I CB 1.067 39.146 38.000 0.131 0.000 1.387 244 I HN 0.489 nan 8.210 nan 0.000 0.478 245 I N 6.368 126.942 120.570 0.007 0.000 2.330 245 I HA 0.230 4.400 4.170 -0.001 0.000 0.286 245 I C -0.482 175.584 176.117 -0.085 0.000 1.025 245 I CA -0.475 60.733 61.300 -0.154 0.000 1.197 245 I CB 0.916 38.651 38.000 -0.443 0.000 1.358 245 I HN 0.328 nan 8.210 nan 0.000 0.467 246 F N 7.563 127.437 119.950 -0.126 0.000 2.408 246 F HA 0.547 5.073 4.527 -0.002 0.000 0.344 246 F C -0.279 175.443 175.800 -0.130 0.000 1.112 246 F CA -0.410 57.553 58.000 -0.063 0.000 1.096 246 F CB 1.082 40.133 39.000 0.085 0.000 1.129 246 F HN 0.039 nan 8.300 nan 0.000 0.486 247 V N 6.430 125.990 119.914 -0.589 0.000 2.513 247 V HA 0.596 4.716 4.120 -0.001 0.000 0.299 247 V C -0.824 175.035 176.094 -0.392 0.000 1.035 247 V CA -0.848 61.245 62.300 -0.346 0.000 0.889 247 V CB 1.628 33.319 31.823 -0.222 0.000 0.988 247 V HN 0.539 nan 8.190 nan 0.000 0.440 248 V N 3.319 123.100 119.914 -0.221 0.000 2.569 248 V HA 0.539 4.658 4.120 -0.001 0.000 0.301 248 V C 0.387 176.427 176.094 -0.090 0.000 1.044 248 V CA -0.650 61.553 62.300 -0.163 0.000 0.874 248 V CB 1.930 33.579 31.823 -0.290 0.000 1.002 248 V HN 0.996 nan 8.190 nan 0.000 0.424 249 A N 3.389 126.186 122.820 -0.037 0.000 2.899 249 A HA 0.283 4.602 4.320 -0.001 0.000 0.287 249 A C 1.565 179.144 177.584 -0.008 0.000 1.715 249 A CA 0.296 52.319 52.037 -0.022 0.000 1.393 249 A CB -0.358 18.635 19.000 -0.012 0.000 1.070 249 A HN 0.900 nan 8.150 nan 0.000 0.587 250 S N 1.315 117.001 115.700 -0.024 0.000 2.392 250 S HA -0.247 4.222 4.470 -0.001 0.000 0.232 250 S C 2.388 177.013 174.600 0.042 0.000 1.041 250 S CA 2.071 60.266 58.200 -0.007 0.000 1.026 250 S CB -0.275 62.916 63.200 -0.015 0.000 0.845 250 S HN 1.080 nan 8.310 nan 0.000 0.465 251 S N 1.288 117.003 115.700 0.024 0.000 2.402 251 S HA 0.015 4.484 4.470 -0.001 0.000 0.229 251 S C 1.485 176.045 174.600 -0.066 0.000 1.021 251 S CA 0.820 59.033 58.200 0.021 0.000 0.974 251 S CB -0.430 62.756 63.200 -0.025 0.000 0.800 251 S HN 0.327 nan 8.310 nan 0.000 0.484 252 S N 2.057 117.718 115.700 -0.064 0.000 2.954 252 S HA 0.104 4.574 4.470 -0.001 0.000 0.234 252 S C 0.921 175.438 174.600 -0.139 0.000 0.978 252 S CA 0.054 58.184 58.200 -0.118 0.000 1.045 252 S CB -0.879 62.296 63.200 -0.042 0.000 0.807 252 S HN 0.835 nan 8.310 nan 0.000 0.508 253 Y N 1.623 121.810 120.300 -0.188 0.000 2.571 253 Y HA 0.095 4.645 4.550 -0.001 0.000 0.294 253 Y C 1.008 176.664 175.900 -0.407 0.000 1.141 253 Y CA 0.744 58.693 58.100 -0.253 0.000 1.308 253 Y CB -0.611 37.639 38.460 -0.349 0.000 1.002 253 Y HN 0.311 nan 8.280 nan 0.000 0.551 254 N N 0.438 118.496 118.700 -1.070 0.000 2.328 254 N HA 0.235 4.975 4.740 -0.001 0.000 0.247 254 N C -0.912 174.295 175.510 -0.504 0.000 1.165 254 N CA -0.133 52.148 53.050 -1.280 0.000 0.873 254 N CB -0.136 37.555 38.487 -1.327 0.000 1.125 254 N HN 0.418 nan 8.380 nan 0.000 0.513 255 M N 0.052 119.495 119.600 -0.262 0.000 2.531 255 M HA 0.414 4.893 4.480 -0.001 0.000 0.286 255 M C -0.818 175.482 176.300 -0.001 0.000 1.232 255 M CA -1.168 54.067 55.300 -0.108 0.000 0.877 255 M CB 3.203 35.719 32.600 -0.139 0.000 1.726 255 M HN -0.034 nan 8.290 nan 0.000 0.463 256 V N 0.338 120.266 119.914 0.024 0.000 2.713 256 V HA 0.692 4.812 4.120 -0.001 0.000 0.307 256 V C 0.081 176.203 176.094 0.046 0.000 1.052 256 V CA -1.063 61.270 62.300 0.054 0.000 0.967 256 V CB 1.146 33.008 31.823 0.065 0.000 1.019 256 V HN 0.878 nan 8.190 nan 0.000 0.459 257 I N 0.743 121.349 120.570 0.059 0.000 2.892 257 I HA 0.315 4.485 4.170 -0.001 0.000 0.287 257 I C 1.504 177.651 176.117 0.051 0.000 1.205 257 I CA -0.188 61.147 61.300 0.057 0.000 1.409 257 I CB 0.277 38.318 38.000 0.068 0.000 1.367 257 I HN 0.671 nan 8.210 nan 0.000 0.597 258 R N 2.193 122.723 120.500 0.050 0.000 2.096 258 R HA -0.129 4.211 4.340 -0.001 0.000 0.235 258 R C 1.736 178.064 176.300 0.047 0.000 1.127 258 R CA 1.825 57.955 56.100 0.049 0.000 0.968 258 R CB -0.234 30.096 30.300 0.050 0.000 0.861 258 R HN 0.744 nan 8.270 nan 0.000 0.440 259 E N 0.203 120.431 120.200 0.046 0.000 2.268 259 E HA -0.165 4.184 4.350 -0.001 0.000 0.195 259 E C 0.451 177.072 176.600 0.036 0.000 0.995 259 E CA 1.517 57.941 56.400 0.039 0.000 0.836 259 E CB 0.096 29.819 29.700 0.037 0.000 0.763 259 E HN 0.567 nan 8.360 nan 0.000 0.491 260 D N -3.212 117.211 120.400 0.039 0.000 2.523 260 D HA 0.046 4.685 4.640 -0.001 0.000 0.269 260 D C 0.010 176.334 176.300 0.040 0.000 1.374 260 D CA -0.352 53.669 54.000 0.036 0.000 0.820 260 D CB -0.286 40.534 40.800 0.033 0.000 1.211 260 D HN -0.165 nan 8.370 nan 0.000 0.502 261 N N 0.449 119.176 118.700 0.045 0.000 2.661 261 N HA -0.232 4.507 4.740 -0.001 0.000 0.249 261 N C 0.414 175.954 175.510 0.050 0.000 1.142 261 N CA 1.426 54.506 53.050 0.050 0.000 0.727 261 N CB -0.445 38.072 38.487 0.051 0.000 1.099 261 N HN 0.646 nan 8.380 nan 0.000 0.558 262 Q N -2.196 117.633 119.800 0.049 0.000 2.519 262 Q HA 0.105 4.445 4.340 -0.001 0.000 0.248 262 Q C -0.298 175.735 176.000 0.055 0.000 0.804 262 Q CA 0.215 56.047 55.803 0.048 0.000 0.979 262 Q CB 0.491 29.252 28.738 0.038 0.000 1.282 262 Q HN 0.143 nan 8.270 nan 0.000 0.558 263 T N 3.007 117.594 114.554 0.055 0.000 2.738 263 T HA 0.053 4.402 4.350 -0.001 0.000 0.293 263 T C 0.045 174.795 174.700 0.084 0.000 0.913 263 T CA -0.165 61.972 62.100 0.063 0.000 1.103 263 T CB 0.081 68.985 68.868 0.060 0.000 0.880 263 T HN 0.138 nan 8.240 nan 0.000 0.526 264 N N 3.291 122.051 118.700 0.099 0.000 2.292 264 N HA -0.066 4.673 4.740 -0.001 0.000 0.258 264 N C 1.300 176.910 175.510 0.167 0.000 1.261 264 N CA 0.302 53.440 53.050 0.146 0.000 0.845 264 N CB 0.504 39.101 38.487 0.183 0.000 1.064 264 N HN 0.541 nan 8.380 nan 0.000 0.471 265 R N 2.381 122.967 120.500 0.144 0.000 2.096 265 R HA -0.153 4.187 4.340 -0.001 0.000 0.235 265 R C 1.822 178.231 176.300 0.183 0.000 1.127 265 R CA 1.097 57.275 56.100 0.131 0.000 0.968 265 R CB -0.169 30.174 30.300 0.072 0.000 0.861 265 R HN 0.548 nan 8.270 nan 0.000 0.440 266 L N 0.813 122.174 121.223 0.230 0.000 2.109 266 L HA -0.121 4.218 4.340 -0.001 0.000 0.207 266 L C 2.305 179.374 176.870 0.332 0.000 1.086 266 L CA 1.685 56.675 54.840 0.249 0.000 0.760 266 L CB -0.369 41.751 42.059 0.102 0.000 0.910 266 L HN 0.006 nan 8.230 nan 0.000 0.437 267 Q N 0.136 120.208 119.800 0.453 0.000 2.050 267 Q HA -0.280 4.060 4.340 -0.001 0.000 0.202 267 Q C 2.191 178.312 176.000 0.201 0.000 0.980 267 Q CA 2.129 58.115 55.803 0.305 0.000 0.840 267 Q CB -0.314 28.527 28.738 0.172 0.000 0.898 267 Q HN 0.602 nan 8.270 nan 0.000 0.424 268 E N -0.475 119.841 120.200 0.194 0.000 2.171 268 E HA -0.198 4.152 4.350 -0.001 0.000 0.197 268 E C 1.588 178.340 176.600 0.253 0.000 0.997 268 E CA 1.548 58.058 56.400 0.185 0.000 0.810 268 E CB -0.469 29.327 29.700 0.159 0.000 0.738 268 E HN 0.426 nan 8.360 nan 0.000 0.467 269 A N 0.295 123.289 122.820 0.289 0.000 1.855 269 A HA -0.109 4.211 4.320 -0.001 0.000 0.215 269 A C 2.260 180.094 177.584 0.416 0.000 1.191 269 A CA 1.451 53.749 52.037 0.435 0.000 0.613 269 A CB -0.821 18.458 19.000 0.465 0.000 0.829 269 A HN 0.321 nan 8.150 nan 0.000 0.442 270 L N -0.005 121.279 121.223 0.101 0.000 1.990 270 L HA -0.277 4.062 4.340 -0.001 0.000 0.213 270 L C 2.389 179.279 176.870 0.033 0.000 1.072 270 L CA 1.734 56.457 54.840 -0.195 0.000 0.755 270 L CB -0.801 41.136 42.059 -0.202 0.000 0.889 270 L HN 0.352 nan 8.230 nan 0.000 0.432 271 N N -0.144 118.616 118.700 0.099 0.000 2.104 271 N HA -0.206 4.534 4.740 -0.001 0.000 0.190 271 N C 1.677 177.287 175.510 0.167 0.000 1.024 271 N CA 1.124 54.239 53.050 0.108 0.000 0.853 271 N CB -0.548 38.001 38.487 0.102 0.000 1.008 271 N HN 0.134 nan 8.380 nan 0.000 0.424 272 L N -0.096 121.300 121.223 0.287 0.000 2.083 272 L HA -0.025 4.315 4.340 -0.001 0.000 0.209 272 L C 1.931 178.998 176.870 0.328 0.000 1.083 272 L CA 1.298 56.385 54.840 0.411 0.000 0.752 272 L CB -0.770 41.677 42.059 0.646 0.000 0.899 272 L HN 0.056 nan 8.230 nan 0.000 0.433 273 F N 0.594 120.530 119.950 -0.023 0.000 2.084 273 F HA -0.190 4.337 4.527 -0.001 0.000 0.296 273 F C 2.566 178.295 175.800 -0.118 0.000 1.111 273 F CA 2.114 59.837 58.000 -0.462 0.000 1.224 273 F CB -0.565 38.254 39.000 -0.301 0.000 0.991 273 F HN 0.090 nan 8.300 nan 0.000 0.471 274 K N -0.172 120.159 120.400 -0.114 0.000 2.074 274 K HA -0.203 4.116 4.320 -0.001 0.000 0.209 274 K C 2.341 178.921 176.600 -0.034 0.000 1.048 274 K CA 1.725 57.944 56.287 -0.114 0.000 0.926 274 K CB -0.442 32.039 32.500 -0.031 0.000 0.713 274 K HN 0.262 nan 8.250 nan 0.000 0.444 275 S N 0.570 116.293 115.700 0.039 0.000 2.374 275 S HA -0.133 4.337 4.470 -0.001 0.000 0.227 275 S C 1.795 176.463 174.600 0.113 0.000 1.037 275 S CA 1.184 59.441 58.200 0.095 0.000 1.024 275 S CB -0.100 63.203 63.200 0.170 0.000 0.861 275 S HN 0.261 nan 8.310 nan 0.000 0.456 276 I N -0.108 120.516 120.570 0.089 0.000 2.339 276 I HA -0.062 4.108 4.170 -0.001 0.000 0.245 276 I C 2.066 178.191 176.117 0.012 0.000 1.096 276 I CA 0.671 62.035 61.300 0.108 0.000 1.408 276 I CB -1.320 36.756 38.000 0.126 0.000 1.092 276 I HN 0.556 nan 8.210 nan 0.000 0.423 277 W N 2.858 123.937 121.300 -0.370 0.000 2.335 277 W HA -0.225 4.434 4.660 -0.001 0.000 0.311 277 W C 1.250 177.698 176.519 -0.119 0.000 1.213 277 W CA 1.308 58.446 57.345 -0.345 0.000 1.274 277 W CB -0.134 28.875 29.460 -0.750 0.000 1.148 277 W HN 0.206 nan 8.180 nan 0.000 0.498 278 N N 1.267 119.906 118.700 -0.102 0.000 2.313 278 N HA -0.061 4.679 4.740 -0.001 0.000 0.207 278 N C 0.074 175.497 175.510 -0.144 0.000 1.141 278 N CA 0.111 53.061 53.050 -0.167 0.000 0.830 278 N CB -0.507 37.938 38.487 -0.070 0.000 1.008 278 N HN 0.124 nan 8.380 nan 0.000 0.481 279 N N 2.034 120.674 118.700 -0.099 0.000 2.416 279 N HA -0.033 4.707 4.740 -0.001 0.000 0.246 279 N C 1.378 176.799 175.510 -0.149 0.000 1.260 279 N CA 0.061 53.093 53.050 -0.029 0.000 0.897 279 N CB 1.105 39.691 38.487 0.165 0.000 1.110 279 N HN 0.287 nan 8.380 nan 0.000 0.439 280 R N 1.951 122.302 120.500 -0.248 0.000 2.153 280 R HA 0.044 4.383 4.340 -0.001 0.000 0.218 280 R C 0.805 176.871 176.300 -0.391 0.000 1.072 280 R CA 0.865 56.693 56.100 -0.454 0.000 0.990 280 R CB -0.003 29.842 30.300 -0.758 0.000 0.889 280 R HN 0.589 nan 8.270 nan 0.000 0.452 281 W N 0.935 122.262 121.300 0.045 0.000 3.330 281 W HA 0.333 4.991 4.660 -0.003 0.000 0.348 281 W C 0.295 176.794 176.519 -0.033 0.000 1.205 281 W CA -0.292 57.088 57.345 0.058 0.000 1.841 281 W CB 0.345 29.928 29.460 0.205 0.000 1.084 281 W HN 0.061 nan 8.180 nan 0.000 0.665 282 L N 0.261 121.493 121.223 0.015 0.000 3.289 282 L HA 0.239 4.579 4.340 -0.001 0.000 0.291 282 L C 1.993 178.649 176.870 -0.358 0.000 1.279 282 L CA -0.258 54.491 54.840 -0.152 0.000 1.025 282 L CB 0.099 42.045 42.059 -0.189 0.000 1.413 282 L HN -0.232 nan 8.230 nan 0.000 0.593 283 R N 0.001 120.271 120.500 -0.384 0.000 2.081 283 R HA -0.081 4.258 4.340 -0.001 0.000 0.235 283 R C 1.731 177.601 176.300 -0.717 0.000 1.131 283 R CA 1.799 57.530 56.100 -0.615 0.000 0.960 283 R CB -0.582 29.489 30.300 -0.381 0.000 0.856 283 R HN 0.284 nan 8.270 nan 0.000 0.436 284 T N 1.411 115.746 114.554 -0.365 0.000 2.942 284 T HA 0.074 4.424 4.350 -0.001 0.000 0.265 284 T C 1.093 175.731 174.700 -0.103 0.000 1.062 284 T CA 0.379 62.354 62.100 -0.208 0.000 1.139 284 T CB 0.047 68.853 68.868 -0.103 0.000 0.883 284 T HN -0.022 nan 8.240 nan 0.000 0.468 285 I N 2.597 123.105 120.570 -0.103 0.000 2.471 285 I HA 0.252 4.422 4.170 -0.001 0.000 0.286 285 I C 0.553 176.791 176.117 0.201 0.000 1.079 285 I CA -0.278 61.040 61.300 0.029 0.000 1.398 285 I CB 0.186 38.173 38.000 -0.022 0.000 1.403 285 I HN 0.029 nan 8.210 nan 0.000 0.530 286 S N 5.054 120.904 115.700 0.249 0.000 2.632 286 S HA 0.567 5.037 4.470 -0.001 0.000 0.271 286 S C -0.043 174.775 174.600 0.363 0.000 1.260 286 S CA -0.565 57.848 58.200 0.355 0.000 1.010 286 S CB 1.847 65.316 63.200 0.448 0.000 0.965 286 S HN 0.395 nan 8.310 nan 0.000 0.534 287 V N 3.278 123.456 119.914 0.440 0.000 2.419 287 V HA 0.356 4.476 4.120 -0.001 0.000 0.287 287 V C -0.560 175.770 176.094 0.393 0.000 1.017 287 V CA -0.528 62.016 62.300 0.407 0.000 0.844 287 V CB 0.924 33.064 31.823 0.528 0.000 1.011 287 V HN 0.713 nan 8.190 nan 0.000 0.429 288 I N 5.389 126.170 120.570 0.352 0.000 2.396 288 I HA 0.251 4.420 4.170 -0.001 0.000 0.289 288 I C -0.218 176.053 176.117 0.255 0.000 1.056 288 I CA -0.208 61.312 61.300 0.368 0.000 1.365 288 I CB 0.767 38.962 38.000 0.326 0.000 1.407 288 I HN 0.369 nan 8.210 nan 0.000 0.509 289 L N 8.109 129.470 121.223 0.230 0.000 2.257 289 L HA 0.438 4.777 4.340 -0.001 0.000 0.290 289 L C -0.937 176.065 176.870 0.220 0.000 1.044 289 L CA 0.081 54.952 54.840 0.052 0.000 0.810 289 L CB 0.255 42.163 42.059 -0.251 0.000 1.193 289 L HN 0.249 nan 8.230 nan 0.000 0.425 290 F N 6.216 126.089 119.950 -0.128 0.000 2.335 290 F HA 0.321 4.847 4.527 -0.000 0.000 0.365 290 F C 0.119 175.772 175.800 -0.245 0.000 1.122 290 F CA -0.941 56.977 58.000 -0.137 0.000 1.151 290 F CB 0.528 39.469 39.000 -0.098 0.000 1.282 290 F HN 0.270 nan 8.300 nan 0.000 0.513 291 L N 4.066 125.189 121.223 -0.167 0.000 2.391 291 L HA 0.118 4.457 4.340 -0.001 0.000 0.249 291 L C 0.809 177.614 176.870 -0.109 0.000 1.308 291 L CA -0.087 54.608 54.840 -0.242 0.000 1.209 291 L CB -1.042 40.801 42.059 -0.361 0.000 1.401 291 L HN 0.417 nan 8.230 nan 0.000 0.416 292 N N 2.471 121.128 118.700 -0.071 0.000 2.288 292 N HA 0.016 4.756 4.740 -0.001 0.000 0.237 292 N C 0.177 175.665 175.510 -0.037 0.000 1.311 292 N CA -0.021 53.004 53.050 -0.041 0.000 0.909 292 N CB 0.395 38.876 38.487 -0.010 0.000 1.167 292 N HN 0.315 nan 8.380 nan 0.000 0.476 293 K N -0.199 120.179 120.400 -0.036 0.000 3.257 293 K HA -0.212 4.107 4.320 -0.001 0.000 0.270 293 K C 0.258 176.848 176.600 -0.017 0.000 0.984 293 K CA 0.171 56.440 56.287 -0.032 0.000 0.739 293 K CB -0.771 31.710 32.500 -0.032 0.000 1.351 293 K HN 0.529 nan 8.250 nan 0.000 0.463 294 Q N 0.810 120.602 119.800 -0.013 0.000 2.172 294 Q HA -0.135 4.205 4.340 -0.001 0.000 0.200 294 Q C 1.739 177.735 176.000 -0.007 0.000 0.964 294 Q CA 2.054 57.858 55.803 0.002 0.000 0.855 294 Q CB 0.026 28.773 28.738 0.015 0.000 0.918 294 Q HN 0.672 nan 8.270 nan 0.000 0.444 295 D N 0.630 121.021 120.400 -0.015 0.000 2.087 295 D HA -0.204 4.435 4.640 -0.001 0.000 0.192 295 D C 2.051 178.350 176.300 -0.001 0.000 0.993 295 D CA 1.053 55.047 54.000 -0.010 0.000 0.828 295 D CB -0.855 39.934 40.800 -0.017 0.000 0.968 295 D HN 0.230 nan 8.370 nan 0.000 0.448 296 L N -0.366 120.854 121.223 -0.005 0.000 2.079 296 L HA -0.146 4.194 4.340 -0.001 0.000 0.210 296 L C 2.781 179.659 176.870 0.012 0.000 1.081 296 L CA 0.616 55.456 54.840 -0.000 0.000 0.752 296 L CB -0.514 41.536 42.059 -0.016 0.000 0.896 296 L HN 0.055 nan 8.230 nan 0.000 0.433 297 L N 0.243 121.478 121.223 0.020 0.000 1.976 297 L HA -0.194 4.146 4.340 -0.001 0.000 0.209 297 L C 2.746 179.640 176.870 0.041 0.000 1.071 297 L CA 2.076 56.945 54.840 0.048 0.000 0.746 297 L CB -0.660 41.419 42.059 0.033 0.000 0.890 297 L HN 0.152 nan 8.230 nan 0.000 0.432 298 A N -0.771 122.060 122.820 0.018 0.000 1.903 298 A HA -0.360 3.959 4.320 -0.001 0.000 0.219 298 A C 2.309 179.908 177.584 0.025 0.000 1.191 298 A CA 2.295 54.340 52.037 0.013 0.000 0.638 298 A CB -1.009 17.991 19.000 0.001 0.000 0.823 298 A HN 0.663 nan 8.150 nan 0.000 0.451 299 E N -0.353 119.863 120.200 0.026 0.000 2.058 299 E HA -0.228 4.121 4.350 -0.001 0.000 0.194 299 E C 2.054 178.676 176.600 0.037 0.000 0.997 299 E CA 1.592 58.011 56.400 0.031 0.000 0.801 299 E CB -0.110 29.610 29.700 0.033 0.000 0.746 299 E HN 0.622 nan 8.360 nan 0.000 0.450 300 K N -0.116 120.311 120.400 0.044 0.000 2.097 300 K HA -0.121 4.198 4.320 -0.001 0.000 0.206 300 K C 2.141 178.795 176.600 0.090 0.000 1.049 300 K CA 1.304 57.628 56.287 0.061 0.000 0.933 300 K CB 0.031 32.577 32.500 0.076 0.000 0.717 300 K HN 0.091 nan 8.250 nan 0.000 0.442 301 V N 1.732 121.692 119.914 0.077 0.000 2.307 301 V HA -0.216 3.904 4.120 -0.001 0.000 0.245 301 V C 2.222 178.347 176.094 0.050 0.000 1.045 301 V CA 1.494 63.826 62.300 0.052 0.000 1.024 301 V CB -0.414 31.420 31.823 0.018 0.000 0.651 301 V HN 0.218 nan 8.190 nan 0.000 0.449 302 L N 0.382 121.631 121.223 0.042 0.000 2.056 302 L HA -0.087 4.252 4.340 -0.001 0.000 0.207 302 L C 2.770 179.664 176.870 0.040 0.000 1.078 302 L CA 1.508 56.370 54.840 0.038 0.000 0.749 302 L CB -0.911 41.166 42.059 0.030 0.000 0.901 302 L HN 0.314 nan 8.230 nan 0.000 0.433 303 A N 0.178 123.022 122.820 0.041 0.000 1.948 303 A HA -0.143 4.176 4.320 -0.001 0.000 0.220 303 A C 1.948 179.559 177.584 0.045 0.000 1.177 303 A CA 1.524 53.585 52.037 0.040 0.000 0.636 303 A CB -1.246 17.775 19.000 0.036 0.000 0.815 303 A HN 0.602 nan 8.150 nan 0.000 0.449 304 G N -1.346 107.489 108.800 0.058 0.000 2.225 304 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.267 304 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.267 304 G C 0.737 175.678 174.900 0.068 0.000 1.024 304 G CA 1.290 46.430 45.100 0.066 0.000 0.784 304 G HN 0.629 nan 8.290 nan 0.000 0.507 305 K N 0.193 120.633 120.400 0.067 0.000 2.019 305 K HA 0.179 4.498 4.320 -0.001 0.000 0.209 305 K C 1.837 178.494 176.600 0.096 0.000 1.032 305 K CA 1.058 57.382 56.287 0.062 0.000 0.947 305 K CB -0.092 32.430 32.500 0.036 0.000 0.757 305 K HN 0.548 nan 8.250 nan 0.000 0.444 306 S N 2.277 118.049 115.700 0.120 0.000 2.416 306 S HA 0.240 4.710 4.470 -0.001 0.000 0.287 306 S C -0.291 174.505 174.600 0.326 0.000 1.139 306 S CA -0.802 57.534 58.200 0.227 0.000 1.058 306 S CB 0.812 64.143 63.200 0.218 0.000 0.967 306 S HN -0.003 nan 8.310 nan 0.000 0.495 307 K N 2.933 123.510 120.400 0.296 0.000 2.295 307 K HA 0.296 4.615 4.320 -0.001 0.000 0.270 307 K C 1.268 178.081 176.600 0.356 0.000 1.011 307 K CA -0.287 56.149 56.287 0.248 0.000 0.953 307 K CB 0.835 33.435 32.500 0.167 0.000 0.956 307 K HN 0.667 nan 8.250 nan 0.000 0.477 308 I N 1.838 122.432 120.570 0.041 0.000 2.202 308 I HA -0.278 3.892 4.170 -0.001 0.000 0.242 308 I C 2.309 178.483 176.117 0.095 0.000 1.091 308 I CA 1.184 62.343 61.300 -0.236 0.000 1.368 308 I CB -0.226 37.035 38.000 -1.231 0.000 1.058 308 I HN 0.673 nan 8.210 nan 0.000 0.410 309 E N 0.861 121.154 120.200 0.154 0.000 2.396 309 E HA -0.268 4.081 4.350 -0.001 0.000 0.200 309 E C 0.764 177.482 176.600 0.195 0.000 1.023 309 E CA 1.367 57.920 56.400 0.254 0.000 0.857 309 E CB -0.549 29.310 29.700 0.264 0.000 0.775 309 E HN 0.498 nan 8.360 nan 0.000 0.525 310 D N -0.767 119.742 120.400 0.181 0.000 2.349 310 D HA 0.007 4.647 4.640 -0.001 0.000 0.224 310 D C 0.585 176.809 176.300 -0.126 0.000 1.029 310 D CA 0.488 54.492 54.000 0.007 0.000 0.879 310 D CB 0.038 40.788 40.800 -0.083 0.000 0.906 310 D HN 0.368 nan 8.370 nan 0.000 0.528 311 Y N -1.531 118.904 120.300 0.225 0.000 2.701 311 Y HA 0.217 4.766 4.550 -0.001 0.000 0.275 311 Y C 0.399 176.393 175.900 0.156 0.000 1.133 311 Y CA -0.183 58.068 58.100 0.251 0.000 1.241 311 Y CB 0.536 39.296 38.460 0.500 0.000 1.389 311 Y HN -0.242 nan 8.280 nan 0.000 0.486 312 F N 2.541 122.675 119.950 0.307 0.000 2.366 312 F HA 0.408 4.935 4.527 -0.001 0.000 0.357 312 F C -1.966 173.986 175.800 0.253 0.000 1.107 312 F CA -3.333 54.837 58.000 0.283 0.000 1.208 312 F CB 0.910 40.135 39.000 0.374 0.000 1.464 312 F HN -0.115 nan 8.300 nan 0.000 0.501 313 P HA -0.200 nan 4.420 nan 0.000 0.225 313 P C 1.288 178.712 177.300 0.208 0.000 1.148 313 P CA 1.192 64.410 63.100 0.197 0.000 0.779 313 P CB 0.170 31.936 31.700 0.112 0.000 0.780 314 E N -0.393 119.977 120.200 0.283 0.000 2.331 314 E HA -0.209 4.141 4.350 -0.001 0.000 0.199 314 E C 1.722 178.492 176.600 0.284 0.000 1.008 314 E CA 0.672 57.254 56.400 0.302 0.000 0.843 314 E CB -1.257 28.669 29.700 0.377 0.000 0.761 314 E HN 0.191 nan 8.360 nan 0.000 0.507 315 F N 2.554 122.461 119.950 -0.071 0.000 2.161 315 F HA -0.071 4.455 4.527 -0.001 0.000 0.300 315 F C 2.490 178.146 175.800 -0.239 0.000 1.089 315 F CA 1.386 58.984 58.000 -0.671 0.000 1.282 315 F CB -0.559 37.872 39.000 -0.949 0.000 1.010 315 F HN 0.110 nan 8.300 nan 0.000 0.485 316 A N 0.639 123.404 122.820 -0.092 0.000 1.958 316 A HA -0.248 4.071 4.320 -0.001 0.000 0.221 316 A C 2.366 179.866 177.584 -0.141 0.000 1.178 316 A CA 1.882 53.850 52.037 -0.115 0.000 0.642 316 A CB -0.582 18.419 19.000 0.002 0.000 0.816 316 A HN 0.358 nan 8.150 nan 0.000 0.453 317 R N -2.096 118.367 120.500 -0.060 0.000 2.080 317 R HA 0.018 4.358 4.340 -0.001 0.000 0.222 317 R C 0.420 176.696 176.300 -0.040 0.000 1.107 317 R CA 0.191 56.277 56.100 -0.023 0.000 0.980 317 R CB -0.979 29.350 30.300 0.049 0.000 0.879 317 R HN 0.589 nan 8.270 nan 0.000 0.439 318 Y N 2.977 123.177 120.300 -0.167 0.000 2.916 318 Y HA -0.178 4.372 4.550 -0.001 0.000 0.344 318 Y C 0.551 176.337 175.900 -0.190 0.000 1.282 318 Y CA 0.363 58.391 58.100 -0.120 0.000 1.604 318 Y CB 0.321 38.732 38.460 -0.082 0.000 1.207 318 Y HN 0.082 nan 8.280 nan 0.000 0.561 319 T N 2.019 116.325 114.554 -0.414 0.000 2.952 319 T HA 0.294 4.643 4.350 -0.001 0.000 0.286 319 T C 0.020 174.415 174.700 -0.507 0.000 1.024 319 T CA -0.937 60.965 62.100 -0.329 0.000 1.029 319 T CB 1.531 70.271 68.868 -0.213 0.000 1.094 319 T HN 0.649 nan 8.240 nan 0.000 0.515 320 T N 3.121 117.546 114.554 -0.215 0.000 2.901 320 T HA 0.379 4.728 4.350 -0.001 0.000 0.301 320 T C -1.863 172.719 174.700 -0.197 0.000 1.012 320 T CA -1.291 60.733 62.100 -0.127 0.000 1.135 320 T CB -0.215 68.623 68.868 -0.049 0.000 0.936 320 T HN 0.648 nan 8.240 nan 0.000 0.539 321 P HA 0.204 nan 4.420 nan 0.000 0.272 321 P C 0.544 177.756 177.300 -0.148 0.000 1.254 321 P CA -0.227 62.782 63.100 -0.152 0.000 0.795 321 P CB 0.748 32.396 31.700 -0.087 0.000 1.022 322 E N 0.251 120.392 120.200 -0.098 0.000 2.140 322 E HA -0.088 4.261 4.350 -0.001 0.000 0.191 322 E C 1.229 177.787 176.600 -0.070 0.000 0.973 322 E CA 0.853 57.206 56.400 -0.078 0.000 0.829 322 E CB -0.393 29.276 29.700 -0.051 0.000 0.781 322 E HN 0.624 nan 8.360 nan 0.000 0.466 323 D N 1.225 121.596 120.400 -0.049 0.000 2.371 323 D HA -0.007 4.633 4.640 -0.001 0.000 0.234 323 D C 0.281 176.561 176.300 -0.034 0.000 1.049 323 D CA 0.001 53.992 54.000 -0.014 0.000 0.907 323 D CB -0.223 40.599 40.800 0.036 0.000 0.891 323 D HN -0.122 nan 8.370 nan 0.000 0.531 324 A N 1.032 123.752 122.820 -0.166 0.000 2.524 324 A HA 0.348 4.668 4.320 -0.001 0.000 0.250 324 A C 0.705 178.226 177.584 -0.106 0.000 1.078 324 A CA 0.032 51.870 52.037 -0.333 0.000 0.761 324 A CB -0.087 18.580 19.000 -0.555 0.000 1.012 324 A HN 0.305 nan 8.150 nan 0.000 0.500 325 T N 2.272 116.851 114.554 0.042 0.000 3.154 325 T HA 0.560 4.910 4.350 -0.001 0.000 0.381 325 T C -2.314 172.430 174.700 0.074 0.000 1.368 325 T CA -1.516 60.626 62.100 0.069 0.000 1.155 325 T CB 0.437 69.370 68.868 0.108 0.000 1.120 325 T HN 0.522 nan 8.240 nan 0.000 0.570 326 P HA 0.297 nan 4.420 nan 0.000 0.275 326 P C -0.061 177.238 177.300 -0.002 0.000 1.227 326 P CA -0.319 62.783 63.100 0.004 0.000 0.781 326 P CB 0.828 32.516 31.700 -0.020 0.000 0.906 327 E N 2.998 123.187 120.200 -0.019 0.000 2.414 327 E HA 0.092 4.441 4.350 -0.001 0.000 0.263 327 E C -1.970 174.622 176.600 -0.012 0.000 1.000 327 E CA -1.494 54.896 56.400 -0.017 0.000 0.914 327 E CB -0.550 29.131 29.700 -0.032 0.000 0.948 327 E HN 0.324 nan 8.360 nan 0.000 0.444 328 P HA -0.049 nan 4.420 nan 0.000 0.256 328 P C 0.493 177.788 177.300 -0.007 0.000 1.173 328 P CA 0.975 64.072 63.100 -0.006 0.000 0.768 328 P CB 0.108 31.806 31.700 -0.003 0.000 0.758 329 G N 2.231 111.027 108.800 -0.007 0.000 2.249 329 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.273 329 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.273 329 G C 0.127 175.023 174.900 -0.007 0.000 1.036 329 G CA 0.172 45.268 45.100 -0.006 0.000 0.824 329 G HN 0.693 nan 8.290 nan 0.000 0.504 330 E N 0.527 120.720 120.200 -0.011 0.000 2.354 330 E HA 0.310 4.660 4.350 -0.001 0.000 0.269 330 E C -0.139 176.457 176.600 -0.007 0.000 1.036 330 E CA -0.755 55.637 56.400 -0.013 0.000 0.876 330 E CB 0.602 30.286 29.700 -0.026 0.000 1.009 330 E HN 0.149 nan 8.360 nan 0.000 0.416 331 D N 4.813 125.212 120.400 -0.001 0.000 2.458 331 D HA -0.015 4.624 4.640 -0.001 0.000 0.243 331 D C -1.373 174.933 176.300 0.010 0.000 1.146 331 D CA -1.659 52.344 54.000 0.006 0.000 0.877 331 D CB 1.304 42.111 40.800 0.012 0.000 1.176 331 D HN 0.366 nan 8.370 nan 0.000 0.461 332 P HA -0.196 nan 4.420 nan 0.000 0.218 332 P C 1.101 178.424 177.300 0.037 0.000 1.150 332 P CA 1.332 64.440 63.100 0.013 0.000 0.841 332 P CB 0.250 31.953 31.700 0.005 0.000 0.784 333 R N -0.589 119.937 120.500 0.043 0.000 2.062 333 R HA -0.018 4.322 4.340 -0.001 0.000 0.229 333 R C 2.394 178.742 176.300 0.080 0.000 1.128 333 R CA 1.077 57.219 56.100 0.071 0.000 0.960 333 R CB -1.184 29.153 30.300 0.062 0.000 0.855 333 R HN 0.096 nan 8.270 nan 0.000 0.432 334 V N 1.189 121.131 119.914 0.047 0.000 2.343 334 V HA -0.244 3.875 4.120 -0.001 0.000 0.247 334 V C 2.221 178.340 176.094 0.041 0.000 1.051 334 V CA 2.281 64.599 62.300 0.030 0.000 1.036 334 V CB -0.727 31.099 31.823 0.004 0.000 0.654 334 V HN 0.426 nan 8.190 nan 0.000 0.451 335 T N -0.296 114.286 114.554 0.047 0.000 2.684 335 T HA -0.260 4.089 4.350 -0.001 0.000 0.267 335 T C 2.023 176.844 174.700 0.203 0.000 1.036 335 T CA 1.740 63.894 62.100 0.090 0.000 1.148 335 T CB -0.337 68.554 68.868 0.038 0.000 0.863 335 T HN 0.358 nan 8.240 nan 0.000 0.436 336 R N 0.983 121.591 120.500 0.179 0.000 2.113 336 R HA -0.171 4.168 4.340 -0.001 0.000 0.244 336 R C 2.618 179.147 176.300 0.381 0.000 1.142 336 R CA 1.774 58.045 56.100 0.285 0.000 0.953 336 R CB -0.550 29.880 30.300 0.216 0.000 0.860 336 R HN 0.431 nan 8.270 nan 0.000 0.438 337 A N 1.967 124.947 122.820 0.268 0.000 1.855 337 A HA -0.204 4.115 4.320 -0.001 0.000 0.215 337 A C 2.010 179.678 177.584 0.140 0.000 1.191 337 A CA 1.823 53.953 52.037 0.155 0.000 0.613 337 A CB -0.505 18.474 19.000 -0.034 0.000 0.829 337 A HN 0.552 nan 8.150 nan 0.000 0.442 338 K N -1.942 118.526 120.400 0.113 0.000 2.152 338 K HA -0.185 4.134 4.320 -0.001 0.000 0.206 338 K C 1.745 178.494 176.600 0.250 0.000 1.048 338 K CA 1.855 58.201 56.287 0.098 0.000 0.933 338 K CB -0.520 31.892 32.500 -0.146 0.000 0.721 338 K HN 0.484 nan 8.250 nan 0.000 0.447 339 Y N 0.065 120.505 120.300 0.234 0.000 2.420 339 Y HA -0.040 4.510 4.550 -0.001 0.000 0.292 339 Y C 2.107 178.132 175.900 0.208 0.000 1.119 339 Y CA 0.786 59.090 58.100 0.340 0.000 1.229 339 Y CB -0.110 38.560 38.460 0.350 0.000 1.026 339 Y HN 0.106 nan 8.280 nan 0.000 0.554 340 F N 0.411 120.317 119.950 -0.074 0.000 2.102 340 F HA -0.218 4.308 4.527 -0.001 0.000 0.298 340 F C 1.855 177.529 175.800 -0.210 0.000 1.105 340 F CA 1.547 59.160 58.000 -0.646 0.000 1.239 340 F CB -0.659 37.941 39.000 -0.666 0.000 0.991 340 F HN -0.066 nan 8.300 nan 0.000 0.474 341 I N 0.399 120.827 120.570 -0.236 0.000 2.286 341 I HA -0.277 3.892 4.170 -0.001 0.000 0.248 341 I C 2.750 178.814 176.117 -0.089 0.000 1.115 341 I CA 1.428 62.582 61.300 -0.243 0.000 1.392 341 I CB -0.584 37.355 38.000 -0.100 0.000 1.065 341 I HN 0.152 nan 8.210 nan 0.000 0.418 342 R N 1.029 121.493 120.500 -0.060 0.000 2.070 342 R HA -0.198 4.142 4.340 -0.001 0.000 0.233 342 R C 1.790 178.082 176.300 -0.014 0.000 1.137 342 R CA 2.159 58.193 56.100 -0.110 0.000 0.945 342 R CB -0.255 29.931 30.300 -0.191 0.000 0.845 342 R HN 0.242 nan 8.270 nan 0.000 0.430 343 D N 0.604 121.029 120.400 0.042 0.000 2.178 343 D HA -0.143 4.496 4.640 -0.001 0.000 0.201 343 D C 1.853 178.143 176.300 -0.017 0.000 0.980 343 D CA 0.867 54.920 54.000 0.088 0.000 0.842 343 D CB -0.153 40.825 40.800 0.296 0.000 0.948 343 D HN 0.273 nan 8.370 nan 0.000 0.472 344 E N -0.322 119.767 120.200 -0.184 0.000 2.058 344 E HA -0.163 4.186 4.350 -0.001 0.000 0.194 344 E C 2.092 178.611 176.600 -0.136 0.000 0.997 344 E CA 0.718 56.974 56.400 -0.240 0.000 0.801 344 E CB -0.340 29.099 29.700 -0.435 0.000 0.746 344 E HN 0.382 nan 8.360 nan 0.000 0.450 345 F N 0.569 120.419 119.950 -0.165 0.000 2.206 345 F HA -0.062 4.464 4.527 -0.001 0.000 0.298 345 F C 2.398 178.160 175.800 -0.063 0.000 1.090 345 F CA 0.583 58.505 58.000 -0.129 0.000 1.323 345 F CB -0.115 38.684 39.000 -0.335 0.000 1.028 345 F HN -0.047 nan 8.300 nan 0.000 0.492 346 L N -0.583 120.677 121.223 0.062 0.000 2.141 346 L HA -0.178 4.162 4.340 -0.001 0.000 0.209 346 L C 2.446 179.287 176.870 -0.049 0.000 1.094 346 L CA 1.047 55.873 54.840 -0.024 0.000 0.763 346 L CB -0.535 41.512 42.059 -0.020 0.000 0.908 346 L HN 0.047 nan 8.230 nan 0.000 0.437 347 R N 0.219 120.707 120.500 -0.019 0.000 2.103 347 R HA -0.192 4.148 4.340 -0.001 0.000 0.242 347 R C 2.235 178.506 176.300 -0.047 0.000 1.142 347 R CA 1.552 57.642 56.100 -0.017 0.000 0.960 347 R CB -0.462 29.839 30.300 0.001 0.000 0.858 347 R HN 0.339 nan 8.270 nan 0.000 0.439 348 I N 0.440 120.964 120.570 -0.076 0.000 2.179 348 I HA -0.290 3.880 4.170 -0.001 0.000 0.242 348 I C 2.674 178.590 176.117 -0.335 0.000 1.088 348 I CA 1.623 62.843 61.300 -0.133 0.000 1.357 348 I CB -0.411 37.508 38.000 -0.135 0.000 1.051 348 I HN 0.249 nan 8.210 nan 0.000 0.409 349 S N -0.146 115.212 115.700 -0.571 0.000 2.402 349 S HA -0.145 4.325 4.470 -0.001 0.000 0.229 349 S C 1.974 176.357 174.600 -0.361 0.000 1.021 349 S CA 1.598 59.049 58.200 -1.247 0.000 0.974 349 S CB -0.806 61.663 63.200 -1.219 0.000 0.800 349 S HN 0.375 nan 8.310 nan 0.000 0.484 350 T N 2.797 117.260 114.554 -0.151 0.000 2.708 350 T HA 0.099 4.448 4.350 -0.001 0.000 0.266 350 T C 2.120 176.865 174.700 0.076 0.000 1.037 350 T CA 1.394 63.492 62.100 -0.003 0.000 1.146 350 T CB -0.877 67.991 68.868 -0.000 0.000 0.865 350 T HN 0.641 nan 8.240 nan 0.000 0.435 351 A N 1.398 124.261 122.820 0.072 0.000 2.225 351 A HA 0.204 4.523 4.320 -0.001 0.000 0.215 351 A C 1.156 178.815 177.584 0.124 0.000 1.164 351 A CA 0.824 52.912 52.037 0.085 0.000 0.710 351 A CB -0.358 18.678 19.000 0.060 0.000 0.780 351 A HN 0.596 nan 8.150 nan 0.000 0.473 352 S N -5.398 110.441 115.700 0.232 0.000 2.611 352 S HA 0.634 5.103 4.470 -0.001 0.000 0.268 352 S C 0.358 175.078 174.600 0.200 0.000 1.156 352 S CA 0.074 58.378 58.200 0.174 0.000 0.817 352 S CB 1.074 64.335 63.200 0.102 0.000 1.122 352 S HN 1.673 nan 8.310 nan 0.000 0.466 353 G N 0.263 109.065 108.800 0.003 0.000 2.617 353 G HA2 -0.028 3.931 3.960 -0.001 0.000 0.197 353 G HA3 -0.028 3.931 3.960 -0.001 0.000 0.197 353 G C -0.012 174.842 174.900 -0.077 0.000 1.017 353 G CA 0.474 45.545 45.100 -0.049 0.000 0.713 353 G HN 1.164 nan 8.290 nan 0.000 0.481 354 D N -0.797 119.567 120.400 -0.060 0.000 3.077 354 D HA -0.103 4.536 4.640 -0.001 0.000 0.217 354 D C 1.899 178.142 176.300 -0.095 0.000 1.162 354 D CA 3.095 57.057 54.000 -0.063 0.000 0.943 354 D CB -1.497 39.264 40.800 -0.065 0.000 1.122 354 D HN 2.112 nan 8.370 nan 0.000 0.413 355 G N -0.157 108.510 108.800 -0.222 0.000 2.153 355 G HA2 -0.449 3.511 3.960 -0.001 0.000 0.252 355 G HA3 -0.449 3.511 3.960 -0.001 0.000 0.252 355 G C 0.916 175.664 174.900 -0.253 0.000 0.994 355 G CA 0.838 45.697 45.100 -0.402 0.000 0.698 355 G HN 0.554 nan 8.290 nan 0.000 0.521 356 R N 0.125 120.520 120.500 -0.175 0.000 2.240 356 R HA 0.179 4.518 4.340 -0.001 0.000 0.203 356 R C 1.046 177.314 176.300 -0.053 0.000 1.011 356 R CA 1.366 57.404 56.100 -0.104 0.000 1.007 356 R CB 0.018 30.227 30.300 -0.152 0.000 0.911 356 R HN 0.910 nan 8.270 nan 0.000 0.468 357 H N -4.755 114.099 119.070 -0.361 0.000 3.064 357 H HA 0.311 4.867 4.556 -0.001 0.000 0.352 357 H C -1.724 173.415 175.328 -0.314 0.000 1.260 357 H CA -1.276 54.622 56.048 -0.251 0.000 1.160 357 H CB 0.717 30.316 29.762 -0.272 0.000 1.879 357 H HN -0.214 nan 8.280 nan 0.000 0.544 358 Y N 0.094 120.428 120.300 0.057 0.000 2.662 358 Y HA 0.565 5.115 4.550 -0.001 0.000 0.335 358 Y C -0.460 175.402 175.900 -0.063 0.000 1.066 358 Y CA -0.999 57.087 58.100 -0.023 0.000 1.116 358 Y CB 2.232 40.555 38.460 -0.228 0.000 1.308 358 Y HN 0.882 nan 8.280 nan 0.000 0.502 359 C N 1.610 120.831 119.300 -0.133 0.000 2.408 359 C HA 0.681 5.140 4.460 -0.001 0.000 0.321 359 C C -1.630 173.114 174.990 -0.410 0.000 1.245 359 C CA -0.847 58.034 59.018 -0.229 0.000 1.523 359 C CB -0.999 26.534 27.740 -0.345 0.000 2.178 359 C HN 0.684 nan 8.230 nan 0.000 0.488 360 Y N 5.779 126.106 120.300 0.046 0.000 2.447 360 Y HA 0.407 4.956 4.550 -0.001 0.000 0.325 360 Y C -2.128 173.680 175.900 -0.153 0.000 0.976 360 Y CA -2.389 55.688 58.100 -0.039 0.000 1.280 360 Y CB 0.864 39.364 38.460 0.065 0.000 1.104 360 Y HN 0.564 nan 8.280 nan 0.000 0.486 361 P HA 0.216 nan 4.420 nan 0.000 0.274 361 P C -0.837 176.081 177.300 -0.637 0.000 1.231 361 P CA 0.025 62.900 63.100 -0.375 0.000 0.790 361 P CB 0.837 32.271 31.700 -0.444 0.000 0.951 362 H N 0.905 119.761 119.070 -0.355 0.000 3.042 362 H HA 0.245 4.800 4.556 -0.001 0.000 0.345 362 H C -0.845 174.187 175.328 -0.493 0.000 1.052 362 H CA -0.320 55.519 56.048 -0.348 0.000 1.311 362 H CB 0.608 30.224 29.762 -0.244 0.000 1.810 362 H HN 0.268 nan 8.280 nan 0.000 0.505 363 F N 2.690 122.576 119.950 -0.106 0.000 2.444 363 F HA 0.270 4.796 4.527 -0.001 0.000 0.360 363 F C 1.207 176.915 175.800 -0.154 0.000 1.106 363 F CA -0.091 57.820 58.000 -0.149 0.000 1.170 363 F CB 0.897 39.803 39.000 -0.157 0.000 1.113 363 F HN 0.340 nan 8.300 nan 0.000 0.521 364 T N -0.282 114.247 114.554 -0.042 0.000 2.896 364 T HA 0.546 4.896 4.350 -0.001 0.000 0.297 364 T C -1.256 173.386 174.700 -0.096 0.000 1.108 364 T CA -0.975 61.035 62.100 -0.150 0.000 1.004 364 T CB 1.672 70.305 68.868 -0.391 0.000 1.159 364 T HN 0.668 nan 8.240 nan 0.000 0.499 365 C N 2.256 121.491 119.300 -0.108 0.000 2.801 365 C HA 0.772 5.232 4.460 -0.001 0.000 0.296 365 C C 1.707 176.642 174.990 -0.092 0.000 1.054 365 C CA 0.057 59.027 59.018 -0.081 0.000 1.442 365 C CB -0.990 26.712 27.740 -0.064 0.000 1.860 365 C HN 1.161 nan 8.230 nan 0.000 0.459 366 A N 3.096 125.869 122.820 -0.078 0.000 2.024 366 A HA -0.092 4.227 4.320 -0.001 0.000 0.220 366 A C 1.835 179.366 177.584 -0.088 0.000 1.164 366 A CA 2.272 54.268 52.037 -0.069 0.000 0.643 366 A CB -0.421 18.560 19.000 -0.031 0.000 0.806 366 A HN 1.728 nan 8.150 nan 0.000 0.451 367 V N -2.452 117.402 119.914 -0.099 0.000 3.592 367 V HA 0.142 4.261 4.120 -0.001 0.000 0.272 367 V C 0.128 176.156 176.094 -0.110 0.000 1.228 367 V CA 1.013 63.239 62.300 -0.123 0.000 1.173 367 V CB -0.721 31.005 31.823 -0.162 0.000 0.873 367 V HN 0.398 nan 8.190 nan 0.000 0.476 368 D N -0.087 120.255 120.400 -0.096 0.000 2.446 368 D HA 0.310 4.950 4.640 -0.001 0.000 0.251 368 D C 1.105 177.351 176.300 -0.090 0.000 1.137 368 D CA -0.065 53.885 54.000 -0.084 0.000 0.890 368 D CB 1.521 42.278 40.800 -0.071 0.000 1.071 368 D HN 0.118 nan 8.370 nan 0.000 0.528 369 T N 2.134 116.632 114.554 -0.094 0.000 2.977 369 T HA -0.128 4.222 4.350 -0.001 0.000 0.271 369 T C 1.451 176.093 174.700 -0.096 0.000 1.105 369 T CA 0.922 62.957 62.100 -0.109 0.000 1.116 369 T CB 0.164 68.961 68.868 -0.118 0.000 0.878 369 T HN 0.430 nan 8.240 nan 0.000 0.509 370 E N 1.952 122.107 120.200 -0.076 0.000 2.016 370 E HA -0.093 4.257 4.350 -0.001 0.000 0.190 370 E C 2.035 178.598 176.600 -0.061 0.000 0.985 370 E CA 1.025 57.388 56.400 -0.061 0.000 0.802 370 E CB -0.769 28.903 29.700 -0.047 0.000 0.762 370 E HN 0.542 nan 8.360 nan 0.000 0.448 371 N N 0.325 118.984 118.700 -0.067 0.000 2.453 371 N HA -0.108 4.632 4.740 -0.001 0.000 0.183 371 N C 1.503 176.948 175.510 -0.108 0.000 1.041 371 N CA 0.460 53.465 53.050 -0.076 0.000 0.900 371 N CB 0.112 38.555 38.487 -0.075 0.000 0.961 371 N HN -0.016 nan 8.380 nan 0.000 0.443 372 I N 0.548 121.053 120.570 -0.109 0.000 2.400 372 I HA -0.053 4.116 4.170 -0.001 0.000 0.248 372 I C 2.355 178.437 176.117 -0.058 0.000 1.109 372 I CA 0.741 61.971 61.300 -0.117 0.000 1.425 372 I CB -1.183 36.746 38.000 -0.118 0.000 1.094 372 I HN 0.274 nan 8.210 nan 0.000 0.425 373 R N 1.053 121.520 120.500 -0.054 0.000 2.097 373 R HA -0.236 4.104 4.340 -0.001 0.000 0.236 373 R C 2.475 178.790 176.300 0.025 0.000 1.135 373 R CA 1.988 58.089 56.100 0.002 0.000 0.934 373 R CB -0.298 29.983 30.300 -0.031 0.000 0.846 373 R HN 0.185 nan 8.270 nan 0.000 0.431 374 R N 0.317 120.806 120.500 -0.018 0.000 2.143 374 R HA -0.201 4.139 4.340 -0.001 0.000 0.239 374 R C 2.273 178.541 176.300 -0.053 0.000 1.126 374 R CA 2.935 59.019 56.100 -0.026 0.000 0.927 374 R CB -0.634 29.648 30.300 -0.031 0.000 0.860 374 R HN 0.351 nan 8.270 nan 0.000 0.433 375 V N -1.794 118.052 119.914 -0.114 0.000 2.379 375 V HA -0.132 3.987 4.120 -0.001 0.000 0.245 375 V C 2.150 178.101 176.094 -0.238 0.000 1.044 375 V CA 1.802 63.948 62.300 -0.257 0.000 1.036 375 V CB -1.147 30.398 31.823 -0.463 0.000 0.664 375 V HN 0.378 nan 8.190 nan 0.000 0.453 376 F N 2.662 122.494 119.950 -0.195 0.000 2.202 376 F HA -0.126 4.401 4.527 -0.001 0.000 0.301 376 F C 2.031 177.771 175.800 -0.100 0.000 1.082 376 F CA 2.214 60.158 58.000 -0.092 0.000 1.313 376 F CB -0.667 38.302 39.000 -0.052 0.000 1.024 376 F HN 0.239 nan 8.300 nan 0.000 0.495 377 N N -0.119 118.525 118.700 -0.094 0.000 2.084 377 N HA -0.223 4.517 4.740 -0.001 0.000 0.190 377 N C 1.465 176.863 175.510 -0.187 0.000 1.030 377 N CA 1.123 54.085 53.050 -0.147 0.000 0.849 377 N CB -0.315 38.159 38.487 -0.022 0.000 1.012 377 N HN 0.213 nan 8.380 nan 0.000 0.423 378 D N 0.326 120.642 120.400 -0.141 0.000 2.280 378 D HA -0.140 4.500 4.640 -0.001 0.000 0.206 378 D C 1.617 177.832 176.300 -0.140 0.000 0.988 378 D CA 0.750 54.699 54.000 -0.084 0.000 0.886 378 D CB -0.055 40.747 40.800 0.004 0.000 0.914 378 D HN 0.372 nan 8.370 nan 0.000 0.473 379 C N -0.351 118.777 119.300 -0.286 0.000 2.507 379 C HA 0.104 4.563 4.460 -0.001 0.000 0.280 379 C C 2.554 177.350 174.990 -0.324 0.000 1.345 379 C CA -0.179 58.656 59.018 -0.306 0.000 1.736 379 C CB -0.436 27.094 27.740 -0.349 0.000 2.060 379 C HN 0.349 nan 8.230 nan 0.000 0.498 380 R N 1.573 121.819 120.500 -0.424 0.000 2.096 380 R HA -0.153 4.186 4.340 -0.001 0.000 0.235 380 R C 1.706 177.923 176.300 -0.138 0.000 1.127 380 R CA 2.005 57.955 56.100 -0.249 0.000 0.968 380 R CB -0.580 29.580 30.300 -0.233 0.000 0.861 380 R HN 0.692 nan 8.270 nan 0.000 0.440 381 D N 1.018 121.338 120.400 -0.133 0.000 2.127 381 D HA -0.218 4.422 4.640 -0.001 0.000 0.190 381 D C 1.744 177.986 176.300 -0.097 0.000 1.000 381 D CA 1.666 55.614 54.000 -0.087 0.000 0.839 381 D CB -0.106 40.652 40.800 -0.070 0.000 0.955 381 D HN 0.180 nan 8.370 nan 0.000 0.446 382 I N -0.034 120.440 120.570 -0.160 0.000 2.151 382 I HA -0.257 3.912 4.170 -0.001 0.000 0.243 382 I C 2.481 178.513 176.117 -0.142 0.000 1.080 382 I CA 1.079 62.233 61.300 -0.243 0.000 1.339 382 I CB -0.274 37.413 38.000 -0.522 0.000 1.039 382 I HN 0.220 nan 8.210 nan 0.000 0.409 383 I N -0.153 120.351 120.570 -0.110 0.000 2.226 383 I HA -0.313 3.856 4.170 -0.001 0.000 0.245 383 I C 2.508 178.651 176.117 0.043 0.000 1.100 383 I CA 1.319 62.606 61.300 -0.022 0.000 1.374 383 I CB -0.257 37.694 38.000 -0.082 0.000 1.057 383 I HN 0.258 nan 8.210 nan 0.000 0.413 384 Q N 0.388 120.185 119.800 -0.005 0.000 2.269 384 Q HA -0.089 4.250 4.340 -0.001 0.000 0.201 384 Q C 2.094 178.122 176.000 0.046 0.000 0.946 384 Q CA 1.010 56.830 55.803 0.028 0.000 0.877 384 Q CB -0.069 28.669 28.738 -0.001 0.000 0.963 384 Q HN 0.309 nan 8.270 nan 0.000 0.472 385 R N -0.231 120.286 120.500 0.028 0.000 2.092 385 R HA -0.144 4.195 4.340 -0.001 0.000 0.226 385 R C 2.166 178.513 176.300 0.079 0.000 1.140 385 R CA 1.637 57.761 56.100 0.041 0.000 0.910 385 R CB -0.614 29.699 30.300 0.021 0.000 0.822 385 R HN 0.379 nan 8.270 nan 0.000 0.433 386 M N 0.329 119.985 119.600 0.094 0.000 3.023 386 M HA -0.311 4.169 4.480 -0.001 0.000 0.274 386 M C 2.213 178.619 176.300 0.176 0.000 1.053 386 M CA 2.405 57.788 55.300 0.138 0.000 1.063 386 M CB -1.244 31.448 32.600 0.154 0.000 1.223 386 M HN 0.444 nan 8.290 nan 0.000 0.530 387 H N 0.892 120.013 119.070 0.086 0.000 2.394 387 H HA 0.039 4.594 4.556 -0.001 0.000 0.297 387 H C 0.725 176.089 175.328 0.060 0.000 1.113 387 H CA 1.498 57.596 56.048 0.084 0.000 1.277 387 H CB -0.565 29.270 29.762 0.121 0.000 1.370 387 H HN 0.369 nan 8.280 nan 0.000 0.506 388 L N 0.000 121.331 121.223 0.181 0.000 2.949 388 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 388 L CA 0.000 54.891 54.840 0.086 0.000 0.813 388 L CB 0.000 42.084 42.059 0.041 0.000 0.961 388 L HN 0.000 nan 8.230 nan 0.000 0.502