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 1zwj_1_A DATA FIRST_RESID 23 DATA SEQUENCE PELRKDPVTN RWVIFSPXXX XXXXXFKSKX XXXXXXXXXS CPFCIGREQE DATA SEQUENCE CAPELFRVPD HDPNWKLRVI ENLYPALSRN LETXXXXXXX XXXRTIVGFG DATA SEQUENCE FHDVVIESPV HSIQLSDIDP VGIGDILIAY KKRINQIAQH DSINYIQVFK DATA SEQUENCE NQGASAGASM SHSHSQMMAL PVVPPTVSSR LDGTKDYFEE TGKCCLCEAK DATA SEQUENCE SKHFVIDESS HFVSVAPFAA TYPFEIWIIP KDHSSHFHHL DDVKAVDLGG DATA SEQUENCE LLKLMLQKIA KQLNDPPYNY MIHTSPLKVT ESQLPYTHWF LQIVPQLSGV DATA SEQUENCE GGFEIGTGCY INPVFPEDVA KVMREVSLT 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 23 P HA 0.000 nan 4.420 nan 0.000 0.216 23 P C 0.000 177.402 177.300 0.169 0.000 1.155 23 P CA 0.000 63.215 63.100 0.192 0.000 0.800 23 P CB 0.000 31.759 31.700 0.098 0.000 0.726 24 E N 1.937 122.256 120.200 0.198 0.000 2.423 24 E HA 0.597 4.947 4.350 0.000 0.000 0.280 24 E C -1.463 175.250 176.600 0.189 0.000 1.030 24 E CA -1.195 55.309 56.400 0.172 0.000 0.812 24 E CB 1.222 31.047 29.700 0.207 0.000 1.313 24 E HN 0.118 nan 8.360 nan 0.000 0.456 25 L N 1.675 122.996 121.223 0.163 0.000 2.295 25 L HA 0.561 4.901 4.340 0.000 0.000 0.285 25 L C -0.004 177.169 176.870 0.504 0.000 1.035 25 L CA -0.525 54.458 54.840 0.238 0.000 0.806 25 L CB 1.060 43.100 42.059 -0.031 0.000 1.214 25 L HN 0.628 nan 8.230 nan 0.000 0.426 26 R N 2.429 123.285 120.500 0.593 0.000 2.686 26 R HA 0.562 4.902 4.340 0.000 0.000 0.283 26 R C -0.949 175.572 176.300 0.368 0.000 0.978 26 R CA -0.863 55.564 56.100 0.544 0.000 0.897 26 R CB 3.374 33.844 30.300 0.283 0.000 1.192 26 R HN 0.469 nan 8.270 nan 0.000 0.457 27 K N 1.125 121.565 120.400 0.067 0.000 2.435 27 K HA 0.311 4.631 4.320 0.000 0.000 0.251 27 K C -1.685 174.860 176.600 -0.092 0.000 0.954 27 K CA -0.644 55.444 56.287 -0.332 0.000 0.820 27 K CB 2.127 33.858 32.500 -1.281 0.000 1.292 27 K HN 0.530 nan 8.250 nan 0.000 0.436 28 D N 2.766 123.111 120.400 -0.092 0.000 2.857 28 D HA 0.265 4.905 4.640 0.000 0.000 0.227 28 D C -2.172 174.090 176.300 -0.062 0.000 1.192 28 D CA -2.092 51.898 54.000 -0.018 0.000 0.857 28 D CB 2.427 43.309 40.800 0.137 0.000 1.645 28 D HN 0.185 nan 8.370 nan 0.000 0.482 29 P HA -0.145 nan 4.420 nan 0.000 0.216 29 P C 1.657 178.942 177.300 -0.024 0.000 1.153 29 P CA 0.758 63.807 63.100 -0.084 0.000 0.858 29 P CB 0.431 32.027 31.700 -0.173 0.000 0.789 30 V N -0.170 119.746 119.914 0.003 0.000 2.282 30 V HA -0.283 3.838 4.120 0.000 0.000 0.249 30 V C 2.528 178.648 176.094 0.043 0.000 1.057 30 V CA 2.810 65.122 62.300 0.020 0.000 1.032 30 V CB -1.972 29.811 31.823 -0.066 0.000 0.645 30 V HN 0.340 nan 8.190 nan 0.000 0.447 31 T N -3.337 111.262 114.554 0.075 0.000 3.035 31 T HA -0.003 4.347 4.350 0.000 0.000 0.259 31 T C 1.180 175.884 174.700 0.008 0.000 1.078 31 T CA 0.749 62.882 62.100 0.055 0.000 1.132 31 T CB -0.457 68.458 68.868 0.079 0.000 0.900 31 T HN 0.433 nan 8.240 nan 0.000 0.480 32 N N 1.723 120.406 118.700 -0.028 0.000 2.721 32 N HA -0.207 4.533 4.740 0.000 0.000 0.249 32 N C -0.234 175.219 175.510 -0.095 0.000 1.072 32 N CA 1.135 54.142 53.050 -0.071 0.000 0.710 32 N CB -1.155 37.313 38.487 -0.032 0.000 0.993 32 N HN 0.983 nan 8.380 nan 0.000 0.547 33 R N -1.496 118.930 120.500 -0.123 0.000 2.680 33 R HA 0.460 4.800 4.340 0.000 0.000 0.269 33 R C -1.205 175.031 176.300 -0.107 0.000 1.026 33 R CA -0.969 55.080 56.100 -0.085 0.000 0.889 33 R CB 0.424 30.740 30.300 0.028 0.000 1.241 33 R HN 0.076 nan 8.270 nan 0.000 0.463 34 W N 1.851 123.189 121.300 0.062 0.000 2.218 34 W HA 0.469 5.129 4.660 0.000 0.000 0.326 34 W C 0.106 176.646 176.519 0.036 0.000 1.276 34 W CA -0.266 57.116 57.345 0.062 0.000 1.210 34 W CB 1.462 30.962 29.460 0.066 0.000 1.143 34 W HN 0.294 nan 8.180 nan 0.000 0.563 35 V N 5.532 125.599 119.914 0.255 0.000 2.769 35 V HA 0.562 4.683 4.120 0.000 0.000 0.312 35 V C -0.597 175.485 176.094 -0.020 0.000 1.061 35 V CA -1.233 61.086 62.300 0.032 0.000 0.931 35 V CB 1.635 33.325 31.823 -0.221 0.000 1.010 35 V HN 0.397 nan 8.190 nan 0.000 0.433 36 I N 5.818 126.323 120.570 -0.109 0.000 2.336 36 I HA 0.387 4.557 4.170 0.000 0.000 0.292 36 I C -1.055 174.857 176.117 -0.342 0.000 0.991 36 I CA -0.167 61.064 61.300 -0.115 0.000 1.227 36 I CB 1.300 39.264 38.000 -0.061 0.000 1.366 36 I HN 0.463 nan 8.210 nan 0.000 0.466 37 F N 4.437 124.268 119.950 -0.199 0.000 2.404 37 F HA 0.403 4.930 4.527 0.000 0.000 0.354 37 F C 0.539 176.167 175.800 -0.286 0.000 1.122 37 F CA -0.178 57.566 58.000 -0.427 0.000 1.080 37 F CB 1.640 40.111 39.000 -0.883 0.000 1.131 37 F HN 0.259 nan 8.300 nan 0.000 0.471 38 S N 5.914 121.582 115.700 -0.054 0.000 2.511 38 S HA 0.395 4.865 4.470 0.000 0.000 0.233 38 S C -2.539 172.114 174.600 0.087 0.000 1.104 38 S CA -1.115 57.106 58.200 0.036 0.000 1.129 38 S CB 0.491 63.686 63.200 -0.008 0.000 1.159 38 S HN 0.369 nan 8.310 nan 0.000 0.451 49 K N 0.742 121.157 120.400 0.024 0.000 2.548 49 K HA 0.497 4.818 4.320 0.000 0.000 0.282 49 K C -0.859 175.746 176.600 0.008 0.000 1.006 49 K CA -0.994 55.286 56.287 -0.012 0.000 0.892 49 K CB 2.143 34.629 32.500 -0.023 0.000 1.499 49 K HN 0.490 nan 8.250 nan 0.000 0.433 50 S N 0.529 116.232 115.700 0.005 0.000 2.576 50 S HA 0.200 4.670 4.470 0.000 0.000 0.276 50 S C -0.205 174.405 174.600 0.016 0.000 1.339 50 S CA 0.050 58.262 58.200 0.020 0.000 1.039 50 S CB 0.326 63.540 63.200 0.024 0.000 0.902 50 S HN 0.345 nan 8.310 nan 0.000 0.516 63 C N 2.378 121.498 119.300 -0.300 0.000 3.289 63 C HA 0.653 5.113 4.460 0.000 0.000 0.354 63 C C -2.155 172.754 174.990 -0.135 0.000 1.201 63 C CA -0.612 58.260 59.018 -0.243 0.000 1.199 63 C CB 1.222 28.797 27.740 -0.275 0.000 1.511 63 C HN 0.648 nan 8.230 nan 0.000 0.506 64 P HA -0.045 nan 4.420 nan 0.000 0.226 64 P C 1.013 178.403 177.300 0.151 0.000 1.146 64 P CA 1.388 64.468 63.100 -0.034 0.000 0.773 64 P CB -0.117 31.534 31.700 -0.083 0.000 0.772 65 F N -0.700 119.122 119.950 -0.212 0.000 2.746 65 F HA 0.113 4.640 4.527 0.000 0.000 0.297 65 F C 1.731 177.321 175.800 -0.349 0.000 1.113 65 F CA -1.529 56.280 58.000 -0.318 0.000 1.367 65 F CB -1.118 37.609 39.000 -0.455 0.000 1.111 65 F HN -0.097 nan 8.300 nan 0.000 0.590 66 C N 1.208 120.447 119.300 -0.101 0.000 2.700 66 C HA 0.172 4.632 4.460 0.000 0.000 0.397 66 C C 1.353 176.461 174.990 0.196 0.000 1.301 66 C CA -1.240 57.816 59.018 0.064 0.000 2.219 66 C CB -0.041 27.748 27.740 0.082 0.000 2.699 66 C HN 0.244 nan 8.230 nan 0.000 0.669 67 I N 1.852 122.509 120.570 0.145 0.000 2.775 67 I HA 0.336 4.506 4.170 0.000 0.000 0.290 67 I C 1.328 177.507 176.117 0.103 0.000 1.203 67 I CA 2.044 63.409 61.300 0.108 0.000 1.433 67 I CB 0.357 38.187 38.000 -0.283 0.000 1.354 67 I HN 1.013 nan 8.210 nan 0.000 0.579 68 G N 6.453 115.347 108.800 0.156 0.000 2.279 68 G HA2 -0.281 3.679 3.960 0.000 0.000 0.223 68 G HA3 -0.281 3.679 3.960 0.000 0.000 0.223 68 G C 0.738 175.689 174.900 0.084 0.000 1.015 68 G CA 0.066 45.221 45.100 0.092 0.000 0.621 68 G HN 0.632 nan 8.290 nan 0.000 0.506 69 R N 0.670 121.228 120.500 0.098 0.000 2.893 69 R HA 0.413 4.753 4.340 0.000 0.000 0.317 69 R C 1.216 177.560 176.300 0.072 0.000 1.239 69 R CA 0.012 56.152 56.100 0.068 0.000 1.128 69 R CB 0.242 30.571 30.300 0.049 0.000 1.377 69 R HN 0.347 nan 8.270 nan 0.000 0.583 70 E N 1.045 121.290 120.200 0.075 0.000 2.110 70 E HA -0.223 4.127 4.350 0.000 0.000 0.193 70 E C 1.692 178.292 176.600 -0.000 0.000 0.988 70 E CA 1.083 57.499 56.400 0.027 0.000 0.804 70 E CB 0.101 29.815 29.700 0.024 0.000 0.745 70 E HN 0.310 nan 8.360 nan 0.000 0.458 71 Q N 0.360 120.166 119.800 0.009 0.000 2.364 71 Q HA -0.166 4.174 4.340 0.000 0.000 0.207 71 Q C 1.473 177.472 176.000 -0.003 0.000 0.970 71 Q CA 0.810 56.611 55.803 -0.003 0.000 0.888 71 Q CB 0.079 28.818 28.738 0.001 0.000 0.951 71 Q HN 0.280 nan 8.270 nan 0.000 0.469 72 E N -1.027 119.180 120.200 0.012 0.000 2.482 72 E HA -0.047 4.303 4.350 0.000 0.000 0.196 72 E C -0.073 176.543 176.600 0.027 0.000 1.047 72 E CA -0.081 56.329 56.400 0.017 0.000 0.869 72 E CB 0.349 30.064 29.700 0.025 0.000 0.836 72 E HN 0.339 nan 8.360 nan 0.000 0.520 73 C N -0.652 118.659 119.300 0.018 0.000 2.662 73 C HA 0.802 5.262 4.460 0.000 0.000 0.408 73 C C 0.584 175.542 174.990 -0.053 0.000 2.199 73 C CA -0.766 58.259 59.018 0.013 0.000 1.790 73 C CB 0.950 28.682 27.740 -0.014 0.000 2.162 73 C HN 0.359 nan 8.230 nan 0.000 0.448 74 A N 0.415 123.181 122.820 -0.090 0.000 2.256 74 A HA 0.720 5.040 4.320 0.000 0.000 0.318 74 A C -2.670 174.844 177.584 -0.117 0.000 1.103 74 A CA -1.065 50.904 52.037 -0.113 0.000 0.860 74 A CB -0.742 18.173 19.000 -0.141 0.000 1.182 74 A HN 0.697 nan 8.150 nan 0.000 0.501 75 P HA -0.011 nan 4.420 nan 0.000 0.261 75 P C -0.372 176.854 177.300 -0.123 0.000 1.165 75 P CA 0.581 63.628 63.100 -0.088 0.000 0.759 75 P CB 0.300 31.963 31.700 -0.061 0.000 0.772 76 E N 2.768 122.893 120.200 -0.125 0.000 2.301 76 E HA 0.134 4.484 4.350 0.000 0.000 0.275 76 E C 0.270 176.782 176.600 -0.147 0.000 1.030 76 E CA -0.454 55.841 56.400 -0.175 0.000 0.852 76 E CB 0.439 30.038 29.700 -0.168 0.000 1.060 76 E HN 0.359 nan 8.360 nan 0.000 0.401 77 L N 3.756 124.850 121.223 -0.215 0.000 2.286 77 L HA 0.262 4.602 4.340 0.000 0.000 0.203 77 L C 0.179 177.055 176.870 0.011 0.000 1.068 77 L CA 0.151 54.913 54.840 -0.129 0.000 0.811 77 L CB -0.006 41.935 42.059 -0.196 0.000 0.989 77 L HN 0.600 nan 8.230 nan 0.000 0.467 78 F N -1.031 118.826 119.950 -0.155 0.000 2.944 78 F HA 0.523 5.050 4.527 0.000 0.000 0.324 78 F C -1.165 174.538 175.800 -0.161 0.000 1.151 78 F CA -1.818 56.088 58.000 -0.158 0.000 0.883 78 F CB 0.723 39.640 39.000 -0.139 0.000 1.341 78 F HN -0.087 nan 8.300 nan 0.000 0.456 79 R N 0.560 121.215 120.500 0.258 0.000 2.810 79 R HA 0.958 5.298 4.340 0.000 0.000 0.266 79 R C -2.311 174.135 176.300 0.243 0.000 1.061 79 R CA -1.287 54.876 56.100 0.105 0.000 0.943 79 R CB 2.129 32.399 30.300 -0.050 0.000 1.237 79 R HN 0.663 nan 8.270 nan 0.000 0.459 80 V N 0.893 120.923 119.914 0.193 0.000 2.668 80 V HA 0.402 4.522 4.120 0.000 0.000 0.304 80 V C -2.488 173.726 176.094 0.200 0.000 1.071 80 V CA -2.039 60.367 62.300 0.176 0.000 0.894 80 V CB 2.106 34.020 31.823 0.152 0.000 1.008 80 V HN 0.697 nan 8.190 nan 0.000 0.425 81 P HA 0.125 nan 4.420 nan 0.000 0.272 81 P C -0.513 176.863 177.300 0.126 0.000 1.230 81 P CA -0.222 62.945 63.100 0.112 0.000 0.788 81 P CB 0.439 32.192 31.700 0.088 0.000 0.949 82 D N 0.441 120.891 120.400 0.084 0.000 2.648 82 D HA -0.155 4.485 4.640 0.000 0.000 0.229 82 D C 0.280 176.679 176.300 0.165 0.000 1.119 82 D CA 0.912 54.961 54.000 0.082 0.000 0.850 82 D CB -0.310 40.502 40.800 0.020 0.000 1.169 82 D HN 0.487 nan 8.370 nan 0.000 0.489 83 H N 1.505 120.612 119.070 0.061 0.000 2.458 83 H HA -0.247 4.309 4.556 0.000 0.000 0.322 83 H C -0.656 174.716 175.328 0.072 0.000 1.038 83 H CA 0.402 56.484 56.048 0.057 0.000 1.120 83 H CB -0.298 29.486 29.762 0.036 0.000 1.489 83 H HN 0.351 nan 8.280 nan 0.000 0.399 84 D N 0.440 120.968 120.400 0.213 0.000 2.256 84 D HA 0.101 4.741 4.640 0.000 0.000 0.240 84 D C -1.208 175.213 176.300 0.201 0.000 1.062 84 D CA -2.350 51.746 54.000 0.161 0.000 0.832 84 D CB 1.450 42.337 40.800 0.145 0.000 1.135 84 D HN 0.098 nan 8.370 nan 0.000 0.484 85 P HA -0.082 nan 4.420 nan 0.000 0.222 85 P C -0.117 177.243 177.300 0.099 0.000 1.147 85 P CA 0.541 63.725 63.100 0.140 0.000 0.790 85 P CB 0.398 32.132 31.700 0.057 0.000 0.780 86 N N 0.995 119.722 118.700 0.046 0.000 3.271 86 N HA 0.047 4.787 4.740 0.000 0.000 0.303 86 N C 0.179 175.675 175.510 -0.024 0.000 1.415 86 N CA -0.341 52.668 53.050 -0.068 0.000 1.159 86 N CB -0.147 38.313 38.487 -0.045 0.000 1.432 86 N HN 0.398 nan 8.380 nan 0.000 0.521 87 W N 0.591 121.908 121.300 0.029 0.000 2.202 87 W HA 0.310 4.970 4.660 0.000 0.000 0.332 87 W C 0.149 176.688 176.519 0.033 0.000 1.263 87 W CA -0.579 56.786 57.345 0.033 0.000 1.223 87 W CB 0.675 30.155 29.460 0.033 0.000 1.128 87 W HN 0.014 nan 8.180 nan 0.000 0.573 88 K N 1.235 121.872 120.400 0.395 0.000 2.308 88 K HA 0.097 4.417 4.320 0.000 0.000 0.197 88 K C -0.017 176.880 176.600 0.496 0.000 1.049 88 K CA 0.444 56.899 56.287 0.280 0.000 0.991 88 K CB 0.086 32.679 32.500 0.155 0.000 0.836 88 K HN 0.448 nan 8.250 nan 0.000 0.500 89 L N -1.873 119.679 121.223 0.547 0.000 2.710 89 L HA 0.534 4.875 4.340 0.000 0.000 0.260 89 L C -1.925 174.891 176.870 -0.090 0.000 0.993 89 L CA -1.084 53.909 54.840 0.255 0.000 0.877 89 L CB 1.685 43.811 42.059 0.112 0.000 1.461 89 L HN -0.029 nan 8.230 nan 0.000 0.413 90 R N 0.851 121.115 120.500 -0.393 0.000 2.643 90 R HA 0.851 5.191 4.340 0.000 0.000 0.269 90 R C -1.479 174.487 176.300 -0.557 0.000 1.037 90 R CA -0.730 55.036 56.100 -0.556 0.000 0.894 90 R CB 2.115 31.888 30.300 -0.878 0.000 1.238 90 R HN 1.017 nan 8.270 nan 0.000 0.459 91 V N 0.600 120.095 119.914 -0.699 0.000 2.448 91 V HA 0.764 4.884 4.120 0.000 0.000 0.295 91 V C 0.145 175.909 176.094 -0.551 0.000 1.025 91 V CA -0.628 61.281 62.300 -0.652 0.000 0.859 91 V CB 0.957 32.246 31.823 -0.889 0.000 0.988 91 V HN 0.848 nan 8.190 nan 0.000 0.431 92 I N 0.817 121.136 120.570 -0.418 0.000 3.206 92 I HA 0.734 4.904 4.170 0.000 0.000 0.313 92 I C -0.110 175.860 176.117 -0.245 0.000 1.103 92 I CA -1.082 60.022 61.300 -0.327 0.000 0.985 92 I CB 2.173 39.971 38.000 -0.337 0.000 1.240 92 I HN 0.575 nan 8.210 nan 0.000 0.464 93 E N 1.846 121.934 120.200 -0.188 0.000 2.374 93 E HA 0.121 4.471 4.350 0.000 0.000 0.260 93 E C -0.639 175.853 176.600 -0.180 0.000 1.101 93 E CA -0.496 55.818 56.400 -0.144 0.000 0.907 93 E CB 0.535 30.174 29.700 -0.103 0.000 1.014 93 E HN 0.436 nan 8.360 nan 0.000 0.427 94 N N 2.307 120.879 118.700 -0.213 0.000 2.434 94 N HA -0.017 4.724 4.740 0.000 0.000 0.272 94 N C 0.541 175.912 175.510 -0.232 0.000 1.040 94 N CA -0.164 52.716 53.050 -0.283 0.000 0.956 94 N CB 1.146 39.238 38.487 -0.658 0.000 1.108 94 N HN 0.356 nan 8.380 nan 0.000 0.481 95 L N 5.269 126.346 121.223 -0.243 0.000 2.081 95 L HA -0.096 4.244 4.340 0.000 0.000 0.212 95 L C -0.197 176.311 176.870 -0.602 0.000 1.080 95 L CA 1.836 56.401 54.840 -0.458 0.000 0.754 95 L CB -0.641 41.040 42.059 -0.629 0.000 0.893 95 L HN 0.572 nan 8.230 nan 0.000 0.433 96 Y N 0.866 121.134 120.300 -0.053 0.000 2.837 96 Y HA 0.418 4.968 4.550 0.000 0.000 0.356 96 Y C -2.032 173.868 175.900 0.000 0.000 1.035 96 Y CA -2.868 55.221 58.100 -0.017 0.000 1.165 96 Y CB -0.393 38.066 38.460 -0.002 0.000 1.147 96 Y HN 0.126 nan 8.280 nan 0.000 0.628 97 P HA 0.063 nan 4.420 nan 0.000 0.268 97 P C 0.421 177.889 177.300 0.279 0.000 1.205 97 P CA 0.263 63.488 63.100 0.208 0.000 0.771 97 P CB 1.993 33.749 31.700 0.094 0.000 0.858 98 A N 4.035 127.103 122.820 0.413 0.000 1.930 98 A HA 0.076 4.396 4.320 0.000 0.000 0.215 98 A C 1.161 178.762 177.584 0.030 0.000 1.176 98 A CA 0.959 53.068 52.037 0.120 0.000 0.632 98 A CB -0.378 18.596 19.000 -0.044 0.000 0.819 98 A HN 0.555 nan 8.150 nan 0.000 0.445 99 L N -0.306 120.919 121.223 0.003 0.000 2.385 99 L HA 0.380 4.720 4.340 0.000 0.000 0.273 99 L C -0.169 176.636 176.870 -0.108 0.000 0.990 99 L CA -0.543 54.244 54.840 -0.087 0.000 0.821 99 L CB 2.153 44.100 42.059 -0.185 0.000 1.279 99 L HN 0.117 nan 8.230 nan 0.000 0.412 100 S N 2.109 117.748 115.700 -0.101 0.000 2.523 100 S HA 0.210 4.680 4.470 0.000 0.000 0.275 100 S C 1.143 175.631 174.600 -0.187 0.000 1.281 100 S CA -0.619 57.530 58.200 -0.084 0.000 1.050 100 S CB 0.698 63.894 63.200 -0.006 0.000 0.937 100 S HN 0.760 nan 8.310 nan 0.000 0.492 101 R N 3.656 124.052 120.500 -0.174 0.000 2.299 101 R HA 0.151 4.491 4.340 0.000 0.000 0.197 101 R C -0.044 176.343 176.300 0.144 0.000 0.971 101 R CA 0.466 56.436 56.100 -0.217 0.000 1.030 101 R CB -0.303 29.988 30.300 -0.015 0.000 0.932 101 R HN 0.450 nan 8.270 nan 0.000 0.477 102 N N 1.031 119.799 118.700 0.113 0.000 2.378 102 N HA 0.141 4.881 4.740 0.000 0.000 0.243 102 N C -0.075 175.504 175.510 0.116 0.000 1.137 102 N CA 0.176 53.297 53.050 0.117 0.000 0.862 102 N CB 0.826 39.353 38.487 0.066 0.000 1.116 102 N HN 0.308 nan 8.380 nan 0.000 0.499 103 L N -0.200 121.150 121.223 0.211 0.000 3.429 103 L HA 0.237 4.577 4.340 0.000 0.000 0.311 103 L C 0.340 177.179 176.870 -0.052 0.000 1.274 103 L CA -0.147 54.766 54.840 0.121 0.000 1.037 103 L CB 0.665 42.812 42.059 0.146 0.000 1.433 103 L HN -0.041 nan 8.230 nan 0.000 0.614 104 E N 1.571 121.549 120.200 -0.371 0.000 2.694 104 E HA 0.047 4.397 4.350 0.000 0.000 0.250 104 E C 0.095 176.392 176.600 -0.505 0.000 0.963 104 E CA 0.869 56.616 56.400 -1.087 0.000 0.949 104 E CB 0.480 29.650 29.700 -0.884 0.000 0.911 104 E HN 0.128 nan 8.360 nan 0.000 0.500 117 T N -1.029 113.530 114.554 0.008 0.000 2.894 117 T HA 0.679 5.029 4.350 0.000 0.000 0.309 117 T C -0.599 174.108 174.700 0.013 0.000 1.208 117 T CA -0.714 61.391 62.100 0.009 0.000 1.016 117 T CB 2.242 71.114 68.868 0.008 0.000 1.192 117 T HN 0.083 nan 8.240 nan 0.000 0.491 118 I N 1.997 122.577 120.570 0.016 0.000 2.686 118 I HA 0.474 4.644 4.170 0.000 0.000 0.295 118 I C 0.334 176.468 176.117 0.029 0.000 1.114 118 I CA -1.667 59.647 61.300 0.024 0.000 1.038 118 I CB 2.503 40.522 38.000 0.030 0.000 1.238 118 I HN 0.843 nan 8.210 nan 0.000 0.420 119 V N 1.953 121.889 119.914 0.037 0.000 2.763 119 V HA 0.208 4.328 4.120 0.000 0.000 0.306 119 V C 1.207 177.338 176.094 0.063 0.000 1.059 119 V CA 0.056 62.383 62.300 0.046 0.000 1.138 119 V CB 0.797 32.649 31.823 0.048 0.000 0.940 119 V HN 1.007 nan 8.190 nan 0.000 0.489 120 G N 3.961 112.788 108.800 0.045 0.000 3.302 120 G HA2 0.010 3.970 3.960 0.000 0.000 0.220 120 G HA3 0.010 3.970 3.960 0.000 0.000 0.220 120 G C 0.046 174.950 174.900 0.006 0.000 1.297 120 G CA -0.172 44.939 45.100 0.019 0.000 1.213 120 G HN 0.876 nan 8.290 nan 0.000 0.508 121 F N 1.419 121.318 119.950 -0.085 0.000 2.471 121 F HA 0.535 5.062 4.527 -0.000 0.000 0.353 121 F C 0.649 176.329 175.800 -0.200 0.000 1.113 121 F CA 0.449 58.360 58.000 -0.149 0.000 1.262 121 F CB 0.995 39.911 39.000 -0.139 0.000 1.146 121 F HN 0.264 nan 8.300 nan 0.000 0.578 122 G N 3.713 111.522 108.800 -1.650 0.000 2.313 122 G HA2 0.367 4.327 3.960 0.000 0.000 0.296 122 G HA3 0.367 4.327 3.960 0.000 0.000 0.296 122 G C -2.303 171.850 174.900 -1.245 0.000 1.356 122 G CA -1.097 43.212 45.100 -1.318 0.000 0.833 122 G HN 0.490 nan 8.290 nan 0.000 0.552 123 F N 0.697 120.389 119.950 -0.431 0.000 2.467 123 F HA 0.571 5.098 4.527 0.001 0.000 0.336 123 F C 0.267 176.017 175.800 -0.084 0.000 1.123 123 F CA -0.548 57.303 58.000 -0.248 0.000 0.964 123 F CB 2.231 41.088 39.000 -0.238 0.000 1.136 123 F HN 0.553 nan 8.300 nan 0.000 0.447 124 H N 3.486 122.570 119.070 0.023 0.000 2.887 124 H HA 0.336 4.892 4.556 0.000 0.000 0.300 124 H C -1.391 173.935 175.328 -0.004 0.000 1.038 124 H CA -0.862 55.191 56.048 0.009 0.000 1.352 124 H CB 0.478 30.241 29.762 0.002 0.000 1.473 124 H HN 0.579 nan 8.280 nan 0.000 0.503 125 D N 3.600 124.084 120.400 0.141 0.000 2.299 125 D HA 0.285 4.925 4.640 0.000 0.000 0.243 125 D C -0.413 175.843 176.300 -0.073 0.000 0.982 125 D CA -0.632 53.347 54.000 -0.035 0.000 0.924 125 D CB 2.936 43.691 40.800 -0.075 0.000 1.238 125 D HN 0.181 nan 8.370 nan 0.000 0.484 126 V N 0.898 120.719 119.914 -0.156 0.000 2.487 126 V HA 0.307 4.427 4.120 0.000 0.000 0.298 126 V C -0.043 175.926 176.094 -0.210 0.000 1.028 126 V CA -0.887 61.321 62.300 -0.153 0.000 0.860 126 V CB 1.891 33.610 31.823 -0.173 0.000 0.991 126 V HN 0.272 nan 8.190 nan 0.000 0.427 127 V N 6.165 126.003 119.914 -0.127 0.000 2.318 127 V HA 0.406 4.526 4.120 0.000 0.000 0.271 127 V C 0.143 176.180 176.094 -0.095 0.000 1.030 127 V CA -0.307 61.913 62.300 -0.133 0.000 0.844 127 V CB 1.212 33.038 31.823 0.004 0.000 1.015 127 V HN 0.690 nan 8.190 nan 0.000 0.460 128 I N 4.411 124.856 120.570 -0.208 0.000 2.363 128 I HA 0.166 4.336 4.170 0.000 0.000 0.292 128 I C 1.239 177.386 176.117 0.050 0.000 1.075 128 I CA 0.100 61.343 61.300 -0.095 0.000 1.333 128 I CB 0.777 38.587 38.000 -0.316 0.000 1.415 128 I HN 0.689 nan 8.210 nan 0.000 0.502 129 E N 3.228 123.508 120.200 0.134 0.000 2.482 129 E HA -0.022 4.328 4.350 0.000 0.000 0.196 129 E C 0.403 177.106 176.600 0.172 0.000 1.047 129 E CA 0.214 56.685 56.400 0.117 0.000 0.869 129 E CB 0.304 30.056 29.700 0.087 0.000 0.836 129 E HN 0.571 nan 8.360 nan 0.000 0.520 130 S N -1.360 114.516 115.700 0.294 0.000 2.578 130 S HA 0.208 4.678 4.470 0.000 0.000 0.272 130 S C -2.573 172.324 174.600 0.495 0.000 1.145 130 S CA -1.231 57.141 58.200 0.287 0.000 0.835 130 S CB 1.285 64.520 63.200 0.058 0.000 1.104 130 S HN -0.281 nan 8.310 nan 0.000 0.458 131 P HA 0.145 nan 4.420 nan 0.000 0.220 131 P C -0.200 177.178 177.300 0.131 0.000 1.154 131 P CA 0.404 63.362 63.100 -0.236 0.000 0.830 131 P CB 0.021 31.302 31.700 -0.698 0.000 0.803 132 V N 1.037 121.001 119.914 0.083 0.000 2.508 132 V HA 0.003 4.123 4.120 0.000 0.000 0.281 132 V C 1.733 177.917 176.094 0.149 0.000 1.041 132 V CA 0.231 62.599 62.300 0.113 0.000 1.016 132 V CB 0.300 32.138 31.823 0.026 0.000 0.984 132 V HN 0.123 nan 8.190 nan 0.000 0.478 133 H N 4.429 123.619 119.070 0.199 0.000 2.357 133 H HA -0.136 4.420 4.556 0.000 0.000 0.301 133 H C 2.244 177.581 175.328 0.016 0.000 1.082 133 H CA 2.135 58.301 56.048 0.197 0.000 1.342 133 H CB 0.227 30.158 29.762 0.282 0.000 1.389 133 H HN 0.762 nan 8.280 nan 0.000 0.511 134 S N 0.026 115.740 115.700 0.022 0.000 2.515 134 S HA -0.001 4.470 4.470 0.000 0.000 0.231 134 S C 0.882 175.432 174.600 -0.083 0.000 0.987 134 S CA 0.143 58.319 58.200 -0.040 0.000 0.936 134 S CB -0.523 62.702 63.200 0.041 0.000 0.766 134 S HN 0.322 nan 8.310 nan 0.000 0.528 135 I N 2.028 122.540 120.570 -0.097 0.000 2.529 135 I HA 0.189 4.359 4.170 0.000 0.000 0.284 135 I C 0.322 176.384 176.117 -0.092 0.000 1.082 135 I CA -0.192 61.065 61.300 -0.073 0.000 1.406 135 I CB 0.707 38.677 38.000 -0.049 0.000 1.405 135 I HN 0.258 nan 8.210 nan 0.000 0.548 136 Q N 3.709 123.491 119.800 -0.031 0.000 2.266 136 Q HA 0.203 4.543 4.340 0.000 0.000 0.261 136 Q C 0.733 176.760 176.000 0.045 0.000 0.985 136 Q CA -0.812 54.993 55.803 0.004 0.000 0.873 136 Q CB 2.375 31.138 28.738 0.042 0.000 1.306 136 Q HN 0.534 nan 8.270 nan 0.000 0.447 137 L N 1.796 123.068 121.223 0.082 0.000 2.103 137 L HA -0.292 4.048 4.340 0.000 0.000 0.215 137 L C 2.056 178.993 176.870 0.111 0.000 1.080 137 L CA 2.312 57.223 54.840 0.118 0.000 0.764 137 L CB -0.604 41.576 42.059 0.202 0.000 0.890 137 L HN 0.741 nan 8.230 nan 0.000 0.435 138 S N -1.283 114.489 115.700 0.120 0.000 2.447 138 S HA -0.150 4.320 4.470 0.000 0.000 0.233 138 S C 1.563 176.194 174.600 0.053 0.000 1.006 138 S CA 1.267 59.516 58.200 0.082 0.000 0.957 138 S CB -0.440 62.809 63.200 0.081 0.000 0.773 138 S HN 0.633 nan 8.310 nan 0.000 0.507 139 D N 0.898 121.326 120.400 0.047 0.000 2.249 139 D HA 0.123 4.763 4.640 0.000 0.000 0.205 139 D C 0.739 177.056 176.300 0.028 0.000 0.962 139 D CA 0.228 54.246 54.000 0.031 0.000 0.860 139 D CB -0.169 40.644 40.800 0.022 0.000 0.955 139 D HN 0.441 nan 8.370 nan 0.000 0.505 140 I N 3.358 123.948 120.570 0.033 0.000 2.872 140 I HA -0.089 4.081 4.170 0.000 0.000 0.291 140 I C 0.962 177.096 176.117 0.030 0.000 1.216 140 I CA -0.123 61.196 61.300 0.031 0.000 1.424 140 I CB 0.375 38.398 38.000 0.039 0.000 1.351 140 I HN -0.014 nan 8.210 nan 0.000 0.592 141 D N 6.158 126.573 120.400 0.026 0.000 2.362 141 D HA 0.071 4.711 4.640 0.000 0.000 0.242 141 D C -2.139 174.177 176.300 0.026 0.000 1.132 141 D CA -1.616 52.398 54.000 0.024 0.000 0.907 141 D CB 0.663 41.476 40.800 0.022 0.000 1.195 141 D HN 0.200 nan 8.370 nan 0.000 0.429 142 P HA -0.196 nan 4.420 nan 0.000 0.218 142 P C 1.648 178.966 177.300 0.029 0.000 1.152 142 P CA 0.876 63.992 63.100 0.027 0.000 0.857 142 P CB 0.221 31.939 31.700 0.029 0.000 0.787 143 V N -0.606 119.326 119.914 0.029 0.000 2.358 143 V HA -0.146 3.974 4.120 0.000 0.000 0.246 143 V C 2.539 178.650 176.094 0.028 0.000 1.047 143 V CA 2.448 64.766 62.300 0.030 0.000 1.035 143 V CB -1.774 30.065 31.823 0.028 0.000 0.658 143 V HN 0.185 nan 8.190 nan 0.000 0.452 144 G N -0.256 108.561 108.800 0.028 0.000 2.422 144 G HA2 -0.177 3.783 3.960 0.000 0.000 0.218 144 G HA3 -0.177 3.783 3.960 0.000 0.000 0.218 144 G C 1.550 176.465 174.900 0.025 0.000 1.140 144 G CA 0.815 45.934 45.100 0.030 0.000 0.775 144 G HN 0.493 nan 8.290 nan 0.000 0.545 145 I N 1.163 121.748 120.570 0.025 0.000 2.286 145 I HA -0.039 4.131 4.170 0.000 0.000 0.245 145 I C 3.093 179.215 176.117 0.009 0.000 1.104 145 I CA 0.866 62.179 61.300 0.021 0.000 1.397 145 I CB -0.539 37.478 38.000 0.029 0.000 1.072 145 I HN 0.226 nan 8.210 nan 0.000 0.417 146 G N 0.663 109.476 108.800 0.021 0.000 2.469 146 G HA2 -0.274 3.686 3.960 0.000 0.000 0.220 146 G HA3 -0.274 3.686 3.960 0.000 0.000 0.220 146 G C 1.239 176.144 174.900 0.009 0.000 1.136 146 G CA 1.075 46.192 45.100 0.028 0.000 0.759 146 G HN 0.292 nan 8.290 nan 0.000 0.562 147 D N 0.385 120.787 120.400 0.003 0.000 2.178 147 D HA -0.033 4.607 4.640 0.000 0.000 0.202 147 D C 2.561 178.832 176.300 -0.049 0.000 0.974 147 D CA 0.368 54.366 54.000 -0.003 0.000 0.841 147 D CB -0.097 40.715 40.800 0.020 0.000 0.953 147 D HN 0.401 nan 8.370 nan 0.000 0.478 148 I N 0.336 120.848 120.570 -0.097 0.000 2.252 148 I HA -0.204 3.966 4.170 0.000 0.000 0.245 148 I C 2.321 178.136 176.117 -0.503 0.000 1.102 148 I CA 0.593 61.726 61.300 -0.278 0.000 1.385 148 I CB -0.139 37.721 38.000 -0.234 0.000 1.064 148 I HN -0.034 nan 8.210 nan 0.000 0.414 149 L N 0.330 121.430 121.223 -0.205 0.000 2.083 149 L HA -0.214 4.126 4.340 0.000 0.000 0.209 149 L C 2.490 179.436 176.870 0.127 0.000 1.083 149 L CA 1.017 55.901 54.840 0.073 0.000 0.752 149 L CB -0.432 41.757 42.059 0.216 0.000 0.899 149 L HN 0.246 nan 8.230 nan 0.000 0.433 150 I N 0.047 120.626 120.570 0.016 0.000 2.353 150 I HA -0.176 3.994 4.170 0.000 0.000 0.248 150 I C 2.814 178.950 176.117 0.031 0.000 1.119 150 I CA 1.348 62.652 61.300 0.007 0.000 1.417 150 I CB -1.480 36.509 38.000 -0.017 0.000 1.078 150 I HN 0.155 nan 8.210 nan 0.000 0.421 151 A N 0.479 123.311 122.820 0.019 0.000 1.902 151 A HA -0.224 4.096 4.320 0.000 0.000 0.217 151 A C 2.184 179.924 177.584 0.260 0.000 1.181 151 A CA 1.354 53.480 52.037 0.148 0.000 0.623 151 A CB -0.844 18.225 19.000 0.114 0.000 0.818 151 A HN 0.316 nan 8.150 nan 0.000 0.443 152 Y N 0.237 120.656 120.300 0.199 0.000 2.097 152 Y HA -0.233 4.317 4.550 0.000 0.000 0.282 152 Y C 2.366 178.389 175.900 0.204 0.000 1.152 152 Y CA 1.351 59.570 58.100 0.199 0.000 1.136 152 Y CB -0.917 37.703 38.460 0.267 0.000 0.975 152 Y HN 0.403 nan 8.280 nan 0.000 0.498 153 K N 0.867 121.498 120.400 0.385 0.000 2.059 153 K HA -0.319 4.001 4.320 0.000 0.000 0.212 153 K C 2.289 178.925 176.600 0.060 0.000 1.050 153 K CA 2.322 58.693 56.287 0.140 0.000 0.927 153 K CB -0.272 32.202 32.500 -0.043 0.000 0.714 153 K HN 0.261 nan 8.250 nan 0.000 0.447 154 K N 0.309 120.730 120.400 0.036 0.000 2.009 154 K HA -0.239 4.081 4.320 0.000 0.000 0.210 154 K C 2.372 178.966 176.600 -0.009 0.000 1.049 154 K CA 1.825 58.069 56.287 -0.072 0.000 0.929 154 K CB -0.201 32.143 32.500 -0.260 0.000 0.714 154 K HN 0.004 nan 8.250 nan 0.000 0.440 155 R N 1.266 121.863 120.500 0.162 0.000 2.096 155 R HA -0.011 4.329 4.340 0.000 0.000 0.235 155 R C 2.041 178.335 176.300 -0.010 0.000 1.127 155 R CA 1.355 57.544 56.100 0.150 0.000 0.968 155 R CB -0.577 29.841 30.300 0.196 0.000 0.861 155 R HN 0.368 nan 8.270 nan 0.000 0.440 156 I N 0.600 121.163 120.570 -0.012 0.000 2.179 156 I HA -0.303 3.867 4.170 0.000 0.000 0.242 156 I C 1.679 177.665 176.117 -0.220 0.000 1.088 156 I CA 1.359 62.581 61.300 -0.130 0.000 1.357 156 I CB -0.414 37.513 38.000 -0.121 0.000 1.051 156 I HN 0.243 nan 8.210 nan 0.000 0.409 157 N N 0.614 119.205 118.700 -0.182 0.000 2.223 157 N HA -0.192 4.549 4.740 0.000 0.000 0.185 157 N C 1.836 177.273 175.510 -0.121 0.000 1.016 157 N CA 1.251 54.197 53.050 -0.173 0.000 0.863 157 N CB -0.172 38.251 38.487 -0.107 0.000 0.983 157 N HN 0.516 nan 8.380 nan 0.000 0.429 158 Q N 0.305 120.043 119.800 -0.103 0.000 2.046 158 Q HA 0.011 4.351 4.340 0.000 0.000 0.200 158 Q C 2.167 178.120 176.000 -0.078 0.000 0.975 158 Q CA 0.877 56.631 55.803 -0.083 0.000 0.836 158 Q CB -0.048 28.641 28.738 -0.082 0.000 0.896 158 Q HN 0.384 nan 8.270 nan 0.000 0.428 159 I N 1.051 121.523 120.570 -0.163 0.000 2.286 159 I HA -0.242 3.928 4.170 0.000 0.000 0.248 159 I C 2.339 178.455 176.117 -0.001 0.000 1.115 159 I CA 0.782 61.959 61.300 -0.205 0.000 1.392 159 I CB -0.401 37.449 38.000 -0.251 0.000 1.065 159 I HN 0.148 nan 8.210 nan 0.000 0.418 160 A N 0.123 122.906 122.820 -0.063 0.000 2.131 160 A HA -0.221 4.100 4.320 0.000 0.000 0.220 160 A C 2.118 179.721 177.584 0.033 0.000 1.158 160 A CA 1.273 53.282 52.037 -0.047 0.000 0.665 160 A CB -0.373 18.532 19.000 -0.159 0.000 0.795 160 A HN 0.415 nan 8.150 nan 0.000 0.460 161 Q N 0.224 120.069 119.800 0.075 0.000 2.369 161 Q HA -0.042 4.298 4.340 0.000 0.000 0.206 161 Q C -0.108 175.912 176.000 0.034 0.000 0.963 161 Q CA 0.668 56.494 55.803 0.038 0.000 0.894 161 Q CB -0.236 28.498 28.738 -0.006 0.000 0.965 161 Q HN 0.798 nan 8.270 nan 0.000 0.475 162 H N 0.284 119.394 119.070 0.067 0.000 2.552 162 H HA 0.056 4.612 4.556 0.000 0.000 0.311 162 H C 0.088 175.483 175.328 0.113 0.000 1.071 162 H CA -0.281 55.849 56.048 0.137 0.000 1.307 162 H CB 1.274 31.227 29.762 0.317 0.000 1.416 162 H HN 0.036 nan 8.280 nan 0.000 0.464 163 D N 1.683 122.176 120.400 0.154 0.000 2.317 163 D HA -0.081 4.559 4.640 0.000 0.000 0.211 163 D C 1.375 177.755 176.300 0.133 0.000 0.966 163 D CA 0.669 54.734 54.000 0.108 0.000 0.876 163 D CB 0.440 41.270 40.800 0.050 0.000 0.927 163 D HN 0.322 nan 8.370 nan 0.000 0.519 164 S N -0.370 115.445 115.700 0.191 0.000 2.481 164 S HA 0.035 4.505 4.470 0.000 0.000 0.231 164 S C 0.666 175.413 174.600 0.244 0.000 0.996 164 S CA 0.107 58.425 58.200 0.198 0.000 0.942 164 S CB 0.254 63.568 63.200 0.191 0.000 0.768 164 S HN 0.238 nan 8.310 nan 0.000 0.520 165 I N 2.686 123.412 120.570 0.260 0.000 2.396 165 I HA 0.278 4.448 4.170 0.000 0.000 0.292 165 I C 0.738 176.938 176.117 0.138 0.000 0.999 165 I CA -0.179 61.238 61.300 0.195 0.000 1.310 165 I CB 0.875 38.997 38.000 0.203 0.000 1.404 165 I HN 0.071 nan 8.210 nan 0.000 0.496 166 N N 4.132 122.909 118.700 0.129 0.000 2.239 166 N HA 0.055 4.795 4.740 0.000 0.000 0.208 166 N C -0.723 174.907 175.510 0.200 0.000 1.200 166 N CA 0.259 53.391 53.050 0.137 0.000 0.895 166 N CB 1.474 40.036 38.487 0.125 0.000 1.085 166 N HN 0.604 nan 8.380 nan 0.000 0.500 167 Y N 0.371 120.687 120.300 0.027 0.000 2.521 167 Y HA 0.474 5.025 4.550 0.000 0.000 0.332 167 Y C -1.668 174.229 175.900 -0.004 0.000 1.121 167 Y CA -0.844 57.264 58.100 0.013 0.000 1.037 167 Y CB 1.475 39.939 38.460 0.007 0.000 1.330 167 Y HN -0.237 nan 8.280 nan 0.000 0.452 168 I N 4.945 125.106 120.570 -0.681 0.000 2.436 168 I HA 0.315 4.485 4.170 0.000 0.000 0.289 168 I C -1.119 174.672 176.117 -0.543 0.000 1.010 168 I CA -0.918 60.132 61.300 -0.417 0.000 1.098 168 I CB 1.951 39.768 38.000 -0.305 0.000 1.266 168 I HN 0.479 nan 8.210 nan 0.000 0.434 169 Q N 5.917 125.614 119.800 -0.172 0.000 2.372 169 Q HA 0.429 4.769 4.340 0.000 0.000 0.259 169 Q C -1.446 174.537 176.000 -0.027 0.000 0.993 169 Q CA -0.417 55.359 55.803 -0.044 0.000 0.854 169 Q CB 1.529 30.334 28.738 0.111 0.000 1.231 169 Q HN 0.503 nan 8.270 nan 0.000 0.462 170 V N 6.969 126.764 119.914 -0.197 0.000 2.407 170 V HA 0.630 4.750 4.120 0.000 0.000 0.278 170 V C -0.423 175.569 176.094 -0.170 0.000 1.037 170 V CA -0.343 61.744 62.300 -0.355 0.000 0.900 170 V CB -0.032 31.348 31.823 -0.739 0.000 0.983 170 V HN 0.716 nan 8.190 nan 0.000 0.459 171 F N 2.886 122.644 119.950 -0.320 0.000 2.645 171 F HA 0.799 5.326 4.527 0.000 0.000 0.310 171 F C -1.002 174.554 175.800 -0.405 0.000 1.102 171 F CA -1.152 56.668 58.000 -0.300 0.000 0.952 171 F CB 1.956 40.824 39.000 -0.219 0.000 1.326 171 F HN 0.247 nan 8.300 nan 0.000 0.456 172 K N 2.145 122.243 120.400 -0.504 0.000 2.443 172 K HA 0.438 4.758 4.320 0.000 0.000 0.252 172 K C -1.923 174.432 176.600 -0.408 0.000 0.933 172 K CA -0.638 55.252 56.287 -0.661 0.000 0.792 172 K CB 1.813 33.591 32.500 -1.204 0.000 1.185 172 K HN 0.872 nan 8.250 nan 0.000 0.425 173 N N 2.844 121.319 118.700 -0.374 0.000 2.372 173 N HA 0.211 4.951 4.740 0.000 0.000 0.285 173 N C -1.161 174.107 175.510 -0.403 0.000 1.008 173 N CA -0.432 52.439 53.050 -0.297 0.000 0.880 173 N CB 1.934 40.357 38.487 -0.107 0.000 1.239 173 N HN 0.478 nan 8.380 nan 0.000 0.484 174 Q N 1.322 120.817 119.800 -0.509 0.000 2.320 174 Q HA 0.574 4.914 4.340 0.000 0.000 0.268 174 Q C -0.867 174.976 176.000 -0.262 0.000 1.023 174 Q CA -0.719 54.823 55.803 -0.435 0.000 0.744 174 Q CB 0.992 29.312 28.738 -0.697 0.000 1.246 174 Q HN 0.803 nan 8.270 nan 0.000 0.462 175 G N 1.838 110.564 108.800 -0.123 0.000 3.233 175 G HA2 0.022 3.982 3.960 0.000 0.000 0.686 175 G HA3 0.022 3.982 3.960 0.000 0.000 0.686 175 G C 0.308 175.187 174.900 -0.035 0.000 1.153 175 G CA -0.280 44.784 45.100 -0.060 0.000 0.853 175 G HN 0.812 nan 8.290 nan 0.000 0.582 176 A N 1.918 124.733 122.820 -0.009 0.000 1.903 176 A HA 0.018 4.338 4.320 0.000 0.000 0.219 176 A C 2.854 180.436 177.584 -0.003 0.000 1.191 176 A CA 3.258 55.295 52.037 0.001 0.000 0.638 176 A CB -0.767 18.236 19.000 0.005 0.000 0.823 176 A HN 2.427 nan 8.150 nan 0.000 0.451 177 S N -0.743 114.955 115.700 -0.004 0.000 2.547 177 S HA 0.279 4.749 4.470 0.000 0.000 0.235 177 S C 1.354 175.948 174.600 -0.009 0.000 0.980 177 S CA 0.990 59.189 58.200 -0.001 0.000 0.941 177 S CB -0.293 62.911 63.200 0.006 0.000 0.763 177 S HN 1.029 nan 8.310 nan 0.000 0.532 178 A N -0.055 122.750 122.820 -0.025 0.000 2.430 178 A HA 0.675 4.995 4.320 0.000 0.000 0.243 178 A C 1.509 179.072 177.584 -0.036 0.000 1.254 178 A CA 0.211 52.223 52.037 -0.042 0.000 0.914 178 A CB -0.590 18.363 19.000 -0.079 0.000 0.998 178 A HN 1.418 nan 8.150 nan 0.000 0.515 179 G N -1.576 107.218 108.800 -0.011 0.000 2.176 179 G HA2 0.083 4.043 3.960 0.000 0.000 0.232 179 G HA3 0.083 4.043 3.960 0.000 0.000 0.232 179 G C 0.461 175.390 174.900 0.048 0.000 0.986 179 G CA 0.007 45.117 45.100 0.017 0.000 0.643 179 G HN 1.623 nan 8.290 nan 0.000 0.522 180 A N 1.228 124.062 122.820 0.023 0.000 2.457 180 A HA 0.669 4.989 4.320 0.000 0.000 0.298 180 A C 1.650 179.295 177.584 0.101 0.000 1.288 180 A CA 1.225 53.306 52.037 0.074 0.000 0.956 180 A CB 0.120 19.126 19.000 0.010 0.000 1.135 180 A HN 1.596 nan 8.150 nan 0.000 0.535 181 S N 2.971 118.750 115.700 0.132 0.000 2.423 181 S HA 0.036 4.506 4.470 0.000 0.000 0.231 181 S C 0.729 175.339 174.600 0.016 0.000 1.014 181 S CA 0.826 59.061 58.200 0.059 0.000 0.965 181 S CB -0.337 62.890 63.200 0.045 0.000 0.785 181 S HN 0.656 nan 8.310 nan 0.000 0.495 182 M N 0.500 120.123 119.600 0.039 0.000 2.602 182 M HA 0.427 4.907 4.480 0.000 0.000 0.312 182 M C 0.560 176.915 176.300 0.091 0.000 1.181 182 M CA -0.512 54.765 55.300 -0.038 0.000 0.910 182 M CB 2.332 34.745 32.600 -0.311 0.000 1.723 182 M HN -0.058 nan 8.290 nan 0.000 0.459 183 S N -1.210 114.550 115.700 0.099 0.000 2.414 183 S HA -0.051 4.419 4.470 0.000 0.000 0.227 183 S C 0.481 175.081 174.600 -0.001 0.000 1.022 183 S CA 0.681 58.926 58.200 0.076 0.000 0.958 183 S CB -0.373 62.904 63.200 0.128 0.000 0.797 183 S HN 0.668 nan 8.310 nan 0.000 0.493 184 H N 2.162 121.233 119.070 0.002 0.000 2.972 184 H HA 0.184 4.740 4.556 0.000 0.000 0.343 184 H C 0.350 175.803 175.328 0.209 0.000 1.054 184 H CA 0.167 56.236 56.048 0.034 0.000 1.412 184 H CB 0.346 30.298 29.762 0.317 0.000 1.385 184 H HN 0.054 nan 8.280 nan 0.000 0.600 185 S N 4.638 120.264 115.700 -0.125 0.000 2.515 185 S HA 0.095 4.565 4.470 0.000 0.000 0.285 185 S C -0.813 173.945 174.600 0.265 0.000 1.265 185 S CA -0.183 58.045 58.200 0.046 0.000 1.079 185 S CB -0.504 62.657 63.200 -0.065 0.000 0.877 185 S HN 0.801 nan 8.310 nan 0.000 0.493 186 H N 0.846 119.957 119.070 0.067 0.000 3.042 186 H HA 0.634 5.190 4.556 0.000 0.000 0.346 186 H C -1.217 174.094 175.328 -0.028 0.000 1.294 186 H CA -0.837 55.248 56.048 0.061 0.000 1.141 186 H CB 0.741 30.599 29.762 0.160 0.000 1.872 186 H HN 0.546 nan 8.280 nan 0.000 0.541 187 S N 1.257 116.876 115.700 -0.135 0.000 2.740 187 S HA 0.686 5.156 4.470 0.000 0.000 0.300 187 S C -0.734 173.685 174.600 -0.302 0.000 1.147 187 S CA -0.953 57.063 58.200 -0.306 0.000 0.871 187 S CB 2.992 66.132 63.200 -0.100 0.000 1.173 187 S HN 0.754 nan 8.310 nan 0.000 0.510 188 Q N -0.449 118.974 119.800 -0.629 0.000 2.495 188 Q HA 0.625 4.965 4.340 0.000 0.000 0.287 188 Q C -1.561 174.084 176.000 -0.592 0.000 1.078 188 Q CA -0.723 54.721 55.803 -0.597 0.000 0.793 188 Q CB 2.545 30.840 28.738 -0.738 0.000 1.459 188 Q HN 0.683 nan 8.270 nan 0.000 0.422 189 M N 1.762 121.219 119.600 -0.239 0.000 2.267 189 M HA 0.505 4.985 4.480 0.000 0.000 0.289 189 M C -1.380 174.938 176.300 0.030 0.000 1.043 189 M CA -0.490 54.733 55.300 -0.128 0.000 0.928 189 M CB 2.056 34.591 32.600 -0.109 0.000 1.613 189 M HN 0.343 nan 8.290 nan 0.000 0.450 190 M N 2.579 122.209 119.600 0.050 0.000 2.085 190 M HA 0.533 5.013 4.480 0.000 0.000 0.309 190 M C -0.743 175.550 176.300 -0.011 0.000 0.947 190 M CA -0.440 54.865 55.300 0.008 0.000 0.918 190 M CB 1.687 34.286 32.600 -0.001 0.000 1.504 190 M HN 0.803 nan 8.290 nan 0.000 0.420 191 A N 6.160 128.975 122.820 -0.008 0.000 2.260 191 A HA 0.786 5.106 4.320 0.000 0.000 0.308 191 A C -0.497 177.054 177.584 -0.055 0.000 1.254 191 A CA -0.506 51.530 52.037 -0.001 0.000 0.874 191 A CB 0.411 19.487 19.000 0.126 0.000 1.153 191 A HN 0.879 nan 8.150 nan 0.000 0.527 192 L N 3.118 124.343 121.223 0.003 0.000 2.334 192 L HA 0.473 4.813 4.340 0.000 0.000 0.272 192 L C -1.930 174.964 176.870 0.040 0.000 1.020 192 L CA -2.155 52.685 54.840 -0.000 0.000 0.812 192 L CB 2.073 44.160 42.059 0.047 0.000 1.264 192 L HN 0.403 nan 8.230 nan 0.000 0.439 193 P HA 0.012 nan 4.420 nan 0.000 0.249 193 P C -0.315 177.033 177.300 0.080 0.000 1.229 193 P CA 0.333 63.488 63.100 0.091 0.000 0.788 193 P CB 0.336 32.103 31.700 0.111 0.000 1.072 194 V N -4.988 114.965 119.914 0.065 0.000 3.040 194 V HA 0.507 4.627 4.120 0.000 0.000 0.312 194 V C -0.285 175.843 176.094 0.057 0.000 1.115 194 V CA -1.378 60.954 62.300 0.054 0.000 0.998 194 V CB 2.137 33.977 31.823 0.027 0.000 1.042 194 V HN -0.417 nan 8.190 nan 0.000 0.433 195 V N 3.638 123.572 119.914 0.034 0.000 2.455 195 V HA 0.329 4.449 4.120 0.000 0.000 0.273 195 V C -1.881 174.162 176.094 -0.085 0.000 1.045 195 V CA -0.963 61.325 62.300 -0.020 0.000 0.976 195 V CB 0.604 32.423 31.823 -0.006 0.000 0.993 195 V HN 0.918 nan 8.190 nan 0.000 0.475 196 P HA 0.198 nan 4.420 nan 0.000 0.270 196 P C -2.059 175.160 177.300 -0.135 0.000 1.223 196 P CA -1.277 61.728 63.100 -0.158 0.000 0.785 196 P CB 0.106 31.670 31.700 -0.226 0.000 0.923 197 P HA -0.224 nan 4.420 nan 0.000 0.215 197 P C 1.487 178.763 177.300 -0.040 0.000 1.157 197 P CA 2.093 65.167 63.100 -0.043 0.000 0.874 197 P CB -0.541 31.147 31.700 -0.019 0.000 0.790 198 T N -3.276 111.253 114.554 -0.043 0.000 2.833 198 T HA -0.120 4.230 4.350 0.000 0.000 0.269 198 T C 1.762 176.443 174.700 -0.031 0.000 1.054 198 T CA 1.417 63.512 62.100 -0.008 0.000 1.135 198 T CB -1.496 67.401 68.868 0.048 0.000 0.869 198 T HN -0.107 nan 8.240 nan 0.000 0.466 199 V N 1.741 121.576 119.914 -0.132 0.000 2.323 199 V HA -0.128 3.992 4.120 0.000 0.000 0.244 199 V C 3.082 179.148 176.094 -0.047 0.000 1.041 199 V CA 1.921 64.132 62.300 -0.148 0.000 1.025 199 V CB -1.014 30.552 31.823 -0.428 0.000 0.656 199 V HN 0.518 nan 8.190 nan 0.000 0.451 200 S N 0.368 116.037 115.700 -0.051 0.000 2.359 200 S HA -0.214 4.256 4.470 0.000 0.000 0.224 200 S C 2.241 176.849 174.600 0.013 0.000 1.035 200 S CA 1.820 60.016 58.200 -0.006 0.000 1.018 200 S CB -0.427 62.767 63.200 -0.011 0.000 0.876 200 S HN 0.571 nan 8.310 nan 0.000 0.448 201 S N 1.156 116.860 115.700 0.007 0.000 2.359 201 S HA -0.157 4.313 4.470 0.000 0.000 0.224 201 S C 1.938 176.552 174.600 0.023 0.000 1.035 201 S CA 1.457 59.665 58.200 0.014 0.000 1.018 201 S CB -0.307 62.901 63.200 0.014 0.000 0.876 201 S HN 0.497 nan 8.310 nan 0.000 0.448 202 R N 0.991 121.512 120.500 0.036 0.000 2.083 202 R HA -0.049 4.292 4.340 0.000 0.000 0.237 202 R C 2.162 178.514 176.300 0.087 0.000 1.137 202 R CA 1.282 57.420 56.100 0.064 0.000 0.951 202 R CB -0.450 29.904 30.300 0.091 0.000 0.851 202 R HN 0.351 nan 8.270 nan 0.000 0.434 203 L N 0.536 121.819 121.223 0.099 0.000 2.012 203 L HA -0.225 4.115 4.340 0.000 0.000 0.210 203 L C 2.025 178.934 176.870 0.065 0.000 1.073 203 L CA 1.529 56.457 54.840 0.146 0.000 0.748 203 L CB -0.584 41.560 42.059 0.142 0.000 0.891 203 L HN 0.264 nan 8.230 nan 0.000 0.431 204 D N 0.110 120.529 120.400 0.032 0.000 2.097 204 D HA -0.140 4.500 4.640 0.000 0.000 0.195 204 D C 2.116 178.392 176.300 -0.040 0.000 0.989 204 D CA 1.557 55.553 54.000 -0.006 0.000 0.827 204 D CB -0.510 40.295 40.800 0.007 0.000 0.966 204 D HN 0.332 nan 8.370 nan 0.000 0.456 205 G N 0.256 109.045 108.800 -0.019 0.000 2.433 205 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 205 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 205 G C 1.670 176.557 174.900 -0.022 0.000 1.186 205 G CA 2.037 47.123 45.100 -0.022 0.000 0.779 205 G HN 0.421 nan 8.290 nan 0.000 0.543 206 T N -0.986 113.556 114.554 -0.021 0.000 2.962 206 T HA 0.002 4.352 4.350 0.000 0.000 0.270 206 T C 2.061 176.578 174.700 -0.305 0.000 1.088 206 T CA 1.654 63.754 62.100 -0.000 0.000 1.127 206 T CB -0.037 68.921 68.868 0.151 0.000 0.883 206 T HN 0.420 nan 8.240 nan 0.000 0.493 207 K N 1.016 121.058 120.400 -0.597 0.000 2.044 207 K HA -0.096 4.224 4.320 0.000 0.000 0.204 207 K C 1.762 178.171 176.600 -0.319 0.000 1.049 207 K CA 1.349 57.015 56.287 -1.036 0.000 0.945 207 K CB -0.127 31.970 32.500 -0.671 0.000 0.724 207 K HN 0.138 nan 8.250 nan 0.000 0.440 208 D N -0.027 120.290 120.400 -0.139 0.000 2.123 208 D HA -0.204 4.436 4.640 0.000 0.000 0.196 208 D C 1.688 177.994 176.300 0.010 0.000 0.992 208 D CA 1.153 55.132 54.000 -0.036 0.000 0.833 208 D CB -0.368 40.426 40.800 -0.010 0.000 0.954 208 D HN 0.296 nan 8.370 nan 0.000 0.455 209 Y N -0.036 120.222 120.300 -0.070 0.000 2.181 209 Y HA -0.216 4.334 4.550 0.000 0.000 0.288 209 Y C 2.160 178.057 175.900 -0.004 0.000 1.146 209 Y CA 1.230 59.306 58.100 -0.039 0.000 1.164 209 Y CB -0.356 38.087 38.460 -0.028 0.000 0.982 209 Y HN -0.066 nan 8.280 nan 0.000 0.515 210 F N 1.076 121.007 119.950 -0.032 0.000 2.186 210 F HA -0.136 4.391 4.527 0.000 0.000 0.299 210 F C 2.065 177.819 175.800 -0.078 0.000 1.090 210 F CA 1.972 59.959 58.000 -0.021 0.000 1.307 210 F CB -0.266 38.817 39.000 0.139 0.000 1.019 210 F HN 0.082 nan 8.300 nan 0.000 0.489 211 E N -0.280 119.943 120.200 0.038 0.000 2.150 211 E HA -0.230 4.120 4.350 0.000 0.000 0.193 211 E C 1.977 178.483 176.600 -0.156 0.000 0.985 211 E CA 1.222 57.607 56.400 -0.025 0.000 0.814 211 E CB -0.145 29.575 29.700 0.033 0.000 0.752 211 E HN 0.573 nan 8.360 nan 0.000 0.466 212 E N -0.196 119.878 120.200 -0.209 0.000 2.250 212 E HA -0.072 4.278 4.350 0.000 0.000 0.192 212 E C 1.545 177.946 176.600 -0.332 0.000 0.986 212 E CA 1.381 57.640 56.400 -0.234 0.000 0.849 212 E CB 0.407 29.985 29.700 -0.203 0.000 0.797 212 E HN 0.245 nan 8.360 nan 0.000 0.482 213 T N -4.602 109.655 114.554 -0.495 0.000 2.975 213 T HA 0.282 4.632 4.350 0.000 0.000 0.261 213 T C 1.350 175.773 174.700 -0.463 0.000 0.984 213 T CA 0.444 62.243 62.100 -0.500 0.000 0.911 213 T CB 0.870 69.294 68.868 -0.739 0.000 1.127 213 T HN 0.198 nan 8.240 nan 0.000 0.514 214 G N 1.313 109.732 108.800 -0.635 0.000 2.168 214 G HA2 -0.236 3.724 3.960 0.000 0.000 0.257 214 G HA3 -0.236 3.724 3.960 0.000 0.000 0.257 214 G C -0.126 174.386 174.900 -0.646 0.000 0.997 214 G CA 0.635 45.228 45.100 -0.845 0.000 0.708 214 G HN 0.855 nan 8.290 nan 0.000 0.520 215 K N -0.731 119.446 120.400 -0.372 0.000 2.482 215 K HA 0.664 4.984 4.320 0.000 0.000 0.257 215 K C -0.150 176.671 176.600 0.369 0.000 0.969 215 K CA -0.741 55.562 56.287 0.027 0.000 0.842 215 K CB 1.347 33.858 32.500 0.019 0.000 1.359 215 K HN 0.548 nan 8.250 nan 0.000 0.441 216 C N 4.461 123.952 119.300 0.318 0.000 2.349 216 C HA 0.265 4.725 4.460 0.000 0.000 0.348 216 C C 2.196 177.301 174.990 0.191 0.000 1.223 216 C CA -0.597 58.608 59.018 0.311 0.000 1.746 216 C CB -1.409 26.415 27.740 0.141 0.000 2.360 216 C HN 0.910 nan 8.230 nan 0.000 0.533 217 C N 4.602 123.967 119.300 0.108 0.000 2.391 217 C HA -0.163 4.297 4.460 0.000 0.000 0.276 217 C C 2.437 177.354 174.990 -0.122 0.000 1.217 217 C CA 1.687 60.584 59.018 -0.203 0.000 1.766 217 C CB -1.394 26.058 27.740 -0.481 0.000 2.046 217 C HN 0.931 nan 8.230 nan 0.000 0.475 218 L N -0.517 120.639 121.223 -0.112 0.000 2.291 218 L HA -0.093 4.247 4.340 0.000 0.000 0.214 218 L C 2.533 179.239 176.870 -0.274 0.000 1.120 218 L CA 0.899 55.576 54.840 -0.272 0.000 0.799 218 L CB -0.521 41.180 42.059 -0.598 0.000 0.925 218 L HN 0.460 nan 8.230 nan 0.000 0.446 219 C N 0.087 119.343 119.300 -0.073 0.000 2.472 219 C HA -0.065 4.395 4.460 0.000 0.000 0.278 219 C C 1.818 176.805 174.990 -0.006 0.000 1.447 219 C CA 0.471 59.514 59.018 0.041 0.000 1.773 219 C CB -0.851 26.945 27.740 0.094 0.000 1.793 219 C HN 0.436 nan 8.230 nan 0.000 0.544 220 E N 0.158 120.331 120.200 -0.045 0.000 2.496 220 E HA 0.228 4.578 4.350 0.000 0.000 0.202 220 E C 1.609 178.144 176.600 -0.110 0.000 1.021 220 E CA 0.033 56.389 56.400 -0.073 0.000 1.015 220 E CB 0.239 29.888 29.700 -0.085 0.000 1.102 220 E HN 0.552 nan 8.360 nan 0.000 0.452 221 A N 1.916 124.703 122.820 -0.055 0.000 1.884 221 A HA -0.308 4.012 4.320 0.000 0.000 0.219 221 A C 1.976 179.540 177.584 -0.034 0.000 1.197 221 A CA 1.649 53.703 52.037 0.029 0.000 0.637 221 A CB -0.249 18.770 19.000 0.032 0.000 0.827 221 A HN 0.143 nan 8.150 nan 0.000 0.450 222 K N -0.762 119.606 120.400 -0.052 0.000 2.280 222 K HA -0.055 4.265 4.320 0.000 0.000 0.202 222 K C 2.111 178.628 176.600 -0.139 0.000 1.047 222 K CA 1.231 57.476 56.287 -0.071 0.000 0.942 222 K CB -0.100 32.374 32.500 -0.043 0.000 0.739 222 K HN 0.462 nan 8.250 nan 0.000 0.457 223 S N -0.031 115.564 115.700 -0.175 0.000 2.497 223 S HA 0.069 4.540 4.470 0.000 0.000 0.218 223 S C 1.441 175.826 174.600 -0.358 0.000 1.023 223 S CA 0.247 58.315 58.200 -0.221 0.000 0.913 223 S CB 0.282 63.387 63.200 -0.160 0.000 0.800 223 S HN 0.060 nan 8.310 nan 0.000 0.505 224 K N 0.450 120.566 120.400 -0.473 0.000 2.308 224 K HA 0.265 4.586 4.320 0.000 0.000 0.197 224 K C 0.451 176.457 176.600 -0.991 0.000 1.049 224 K CA 0.550 56.379 56.287 -0.763 0.000 0.991 224 K CB -0.030 31.949 32.500 -0.868 0.000 0.836 224 K HN 0.495 nan 8.250 nan 0.000 0.500 225 H N -1.066 117.768 119.070 -0.393 0.000 2.960 225 H HA 0.341 4.897 4.556 0.000 0.000 0.302 225 H C -0.572 174.380 175.328 -0.628 0.000 1.515 225 H CA -0.872 54.923 56.048 -0.421 0.000 1.431 225 H CB 0.409 30.037 29.762 -0.224 0.000 1.890 225 H HN -0.222 nan 8.280 nan 0.000 0.762 226 F N 0.821 120.827 119.950 0.094 0.000 2.325 226 F HA 0.210 4.737 4.527 0.000 0.000 0.369 226 F C 0.209 176.011 175.800 0.004 0.000 1.095 226 F CA -0.688 57.324 58.000 0.019 0.000 1.082 226 F CB 0.858 39.849 39.000 -0.014 0.000 1.289 226 F HN 0.001 nan 8.300 nan 0.000 0.462 227 V N 5.364 125.345 119.914 0.111 0.000 2.617 227 V HA -0.071 4.050 4.120 0.000 0.000 0.304 227 V C 1.087 177.231 176.094 0.083 0.000 1.040 227 V CA 0.810 63.157 62.300 0.078 0.000 1.149 227 V CB 0.334 32.186 31.823 0.048 0.000 0.914 227 V HN 0.790 nan 8.190 nan 0.000 0.487 228 I N 1.861 122.471 120.570 0.067 0.000 3.196 228 I HA 0.223 4.394 4.170 0.000 0.000 0.248 228 I C 0.527 176.675 176.117 0.052 0.000 1.105 228 I CA 0.643 61.976 61.300 0.056 0.000 1.482 228 I CB 0.404 38.434 38.000 0.050 0.000 1.400 228 I HN 0.600 nan 8.210 nan 0.000 0.464 229 D N 0.139 120.573 120.400 0.056 0.000 2.552 229 D HA 0.392 5.032 4.640 0.000 0.000 0.239 229 D C -1.153 175.186 176.300 0.064 0.000 1.139 229 D CA -0.301 53.731 54.000 0.054 0.000 0.914 229 D CB 2.985 43.816 40.800 0.051 0.000 1.461 229 D HN 0.031 nan 8.370 nan 0.000 0.462 230 E N 0.293 120.529 120.200 0.060 0.000 2.308 230 E HA 0.435 4.785 4.350 0.000 0.000 0.275 230 E C -1.009 175.632 176.600 0.068 0.000 0.890 230 E CA -0.474 55.968 56.400 0.070 0.000 0.754 230 E CB 1.613 31.342 29.700 0.049 0.000 1.207 230 E HN 0.455 nan 8.360 nan 0.000 0.426 231 S N 1.725 117.485 115.700 0.099 0.000 2.721 231 S HA 0.377 4.847 4.470 0.000 0.000 0.296 231 S C 0.828 175.449 174.600 0.036 0.000 1.093 231 S CA -0.369 57.884 58.200 0.089 0.000 0.959 231 S CB 1.221 64.514 63.200 0.155 0.000 1.301 231 S HN 0.390 nan 8.310 nan 0.000 0.550 232 S N 0.485 116.173 115.700 -0.020 0.000 2.383 232 S HA -0.007 4.463 4.470 0.000 0.000 0.227 232 S C 0.948 175.279 174.600 -0.448 0.000 1.026 232 S CA 0.891 58.942 58.200 -0.249 0.000 0.981 232 S CB -0.505 62.489 63.200 -0.343 0.000 0.818 232 S HN 0.728 nan 8.310 nan 0.000 0.472 233 H N -1.572 117.560 119.070 0.104 0.000 3.058 233 H HA 0.419 4.975 4.556 0.000 0.000 0.266 233 H C -0.722 174.350 175.328 -0.425 0.000 1.135 233 H CA -0.082 55.894 56.048 -0.121 0.000 1.174 233 H CB 0.418 30.089 29.762 -0.151 0.000 1.581 233 H HN 0.266 nan 8.280 nan 0.000 0.553 234 F N -0.210 119.803 119.950 0.105 0.000 2.650 234 F HA 0.496 5.023 4.527 0.000 0.000 0.320 234 F C -0.420 175.409 175.800 0.048 0.000 1.091 234 F CA -1.246 56.800 58.000 0.075 0.000 0.962 234 F CB 2.296 41.346 39.000 0.083 0.000 1.363 234 F HN -0.304 nan 8.300 nan 0.000 0.482 235 V N 1.291 121.357 119.914 0.254 0.000 2.777 235 V HA 0.654 4.775 4.120 0.000 0.000 0.306 235 V C -1.193 174.991 176.094 0.150 0.000 1.112 235 V CA -0.479 61.913 62.300 0.152 0.000 0.917 235 V CB 1.999 33.875 31.823 0.088 0.000 1.018 235 V HN 0.875 nan 8.190 nan 0.000 0.426 236 S N 6.296 122.068 115.700 0.121 0.000 2.525 236 S HA 0.913 5.383 4.470 0.000 0.000 0.290 236 S C -0.437 174.213 174.600 0.083 0.000 1.152 236 S CA -0.012 58.256 58.200 0.113 0.000 1.072 236 S CB 1.552 64.808 63.200 0.094 0.000 1.027 236 S HN 1.983 nan 8.310 nan 0.000 0.500 237 V N -1.334 118.620 119.914 0.066 0.000 3.181 237 V HA 0.972 5.092 4.120 0.000 0.000 0.308 237 V C -0.516 175.542 176.094 -0.060 0.000 1.214 237 V CA -1.085 61.227 62.300 0.020 0.000 1.053 237 V CB 1.258 33.086 31.823 0.010 0.000 1.069 237 V HN 1.389 nan 8.190 nan 0.000 0.441 238 A N 2.352 125.148 122.820 -0.040 0.000 2.280 238 A HA 0.857 5.177 4.320 0.000 0.000 0.320 238 A C -2.621 174.859 177.584 -0.172 0.000 1.366 238 A CA -1.835 50.133 52.037 -0.115 0.000 0.938 238 A CB 0.071 19.034 19.000 -0.062 0.000 1.157 238 A HN 0.771 nan 8.150 nan 0.000 0.536 239 P HA -0.039 nan 4.420 nan 0.000 0.262 239 P C 0.643 177.861 177.300 -0.137 0.000 1.182 239 P CA 0.097 62.720 63.100 -0.795 0.000 0.761 239 P CB 0.221 30.947 31.700 -1.624 0.000 0.795 240 F N 4.810 124.820 119.950 0.100 0.000 2.120 240 F HA -0.207 4.320 4.527 0.000 0.000 0.300 240 F C 1.488 177.369 175.800 0.134 0.000 1.095 240 F CA 2.164 60.259 58.000 0.159 0.000 1.249 240 F CB -0.166 38.871 39.000 0.063 0.000 0.995 240 F HN 0.329 nan 8.300 nan 0.000 0.480 241 A N -0.109 122.791 122.820 0.132 0.000 2.827 241 A HA 0.690 5.010 4.320 0.000 0.000 0.300 241 A C 0.574 178.192 177.584 0.057 0.000 1.237 241 A CA 0.051 52.192 52.037 0.173 0.000 0.964 241 A CB -1.430 17.692 19.000 0.203 0.000 1.143 241 A HN 0.411 nan 8.150 nan 0.000 0.554 242 A N -0.206 122.621 122.820 0.012 0.000 2.587 242 A HA 0.294 4.614 4.320 0.000 0.000 0.235 242 A C 1.407 178.858 177.584 -0.221 0.000 1.044 242 A CA 1.029 52.990 52.037 -0.126 0.000 0.754 242 A CB -0.079 18.852 19.000 -0.114 0.000 0.968 242 A HN 0.464 nan 8.150 nan 0.000 0.509 243 T N 1.584 115.969 114.554 -0.282 0.000 2.812 243 T HA 0.046 4.396 4.350 0.000 0.000 0.264 243 T C 0.049 174.299 174.700 -0.751 0.000 1.042 243 T CA 1.612 63.328 62.100 -0.639 0.000 1.140 243 T CB -0.278 68.011 68.868 -0.964 0.000 0.870 243 T HN 0.586 nan 8.240 nan 0.000 0.445 244 Y N 0.930 121.160 120.300 -0.117 0.000 2.509 244 Y HA 0.426 4.976 4.550 0.000 0.000 0.341 244 Y C -2.420 173.465 175.900 -0.025 0.000 1.038 244 Y CA -3.398 54.674 58.100 -0.047 0.000 1.089 244 Y CB 0.774 39.241 38.460 0.012 0.000 1.241 244 Y HN -0.142 nan 8.280 nan 0.000 0.468 245 P HA 0.025 nan 4.420 nan 0.000 0.267 245 P C -0.587 176.870 177.300 0.262 0.000 1.209 245 P CA 0.365 63.516 63.100 0.086 0.000 0.763 245 P CB 0.168 31.860 31.700 -0.013 0.000 0.816 246 F N -1.113 118.796 119.950 -0.067 0.000 3.058 246 F HA -0.194 4.333 4.527 0.000 0.000 0.295 246 F C 0.872 176.688 175.800 0.027 0.000 0.875 246 F CA 0.931 58.913 58.000 -0.029 0.000 1.150 246 F CB -1.818 37.165 39.000 -0.029 0.000 1.175 246 F HN 0.387 nan 8.300 nan 0.000 0.599 247 E N 1.324 121.594 120.200 0.117 0.000 2.354 247 E HA 0.588 4.938 4.350 0.000 0.000 0.269 247 E C -0.166 176.465 176.600 0.052 0.000 1.036 247 E CA -0.321 56.169 56.400 0.149 0.000 0.876 247 E CB 0.746 30.548 29.700 0.170 0.000 1.009 247 E HN 0.401 nan 8.360 nan 0.000 0.416 248 I N 3.730 124.394 120.570 0.156 0.000 2.582 248 I HA 0.330 4.500 4.170 0.000 0.000 0.292 248 I C -1.049 175.294 176.117 0.377 0.000 1.066 248 I CA -0.981 60.400 61.300 0.135 0.000 1.053 248 I CB 1.244 39.320 38.000 0.128 0.000 1.241 248 I HN 0.497 nan 8.210 nan 0.000 0.421 249 W N 6.078 127.413 121.300 0.057 0.000 2.606 249 W HA 0.594 5.254 4.660 0.000 0.000 0.332 249 W C -0.444 176.123 176.519 0.079 0.000 1.052 249 W CA -1.114 56.292 57.345 0.102 0.000 1.223 249 W CB 1.208 30.625 29.460 -0.071 0.000 1.383 249 W HN 0.163 nan 8.180 nan 0.000 0.524 250 I N 5.169 125.952 120.570 0.355 0.000 2.359 250 I HA 0.296 4.466 4.170 0.000 0.000 0.284 250 I C -0.318 175.949 176.117 0.251 0.000 1.018 250 I CA -0.669 60.772 61.300 0.235 0.000 1.173 250 I CB 0.585 38.660 38.000 0.124 0.000 1.326 250 I HN 0.097 nan 8.210 nan 0.000 0.462 251 I N 8.414 129.113 120.570 0.214 0.000 2.359 251 I HA 0.360 4.530 4.170 0.000 0.000 0.294 251 I C -2.163 174.023 176.117 0.115 0.000 0.987 251 I CA -2.134 59.223 61.300 0.095 0.000 1.225 251 I CB 1.570 39.559 38.000 -0.020 0.000 1.366 251 I HN 0.248 nan 8.210 nan 0.000 0.466 252 P HA 0.114 nan 4.420 nan 0.000 0.271 252 P C -0.253 176.944 177.300 -0.172 0.000 1.216 252 P CA -0.322 62.489 63.100 -0.481 0.000 0.776 252 P CB 1.161 32.497 31.700 -0.607 0.000 0.881 253 K N 0.730 120.975 120.400 -0.257 0.000 2.288 253 K HA -0.021 4.299 4.320 0.000 0.000 0.201 253 K C 0.671 177.266 176.600 -0.008 0.000 1.048 253 K CA 0.802 57.053 56.287 -0.059 0.000 0.956 253 K CB 0.059 32.528 32.500 -0.051 0.000 0.746 253 K HN 0.648 nan 8.250 nan 0.000 0.461 254 D N 0.271 120.610 120.400 -0.102 0.000 2.249 254 D HA -0.026 4.614 4.640 0.000 0.000 0.246 254 D C -0.543 175.641 176.300 -0.192 0.000 1.114 254 D CA -0.467 53.483 54.000 -0.082 0.000 0.854 254 D CB 0.894 41.633 40.800 -0.103 0.000 1.132 254 D HN 0.015 nan 8.370 nan 0.000 0.461 255 H N 1.186 120.117 119.070 -0.232 0.000 3.253 255 H HA 0.184 4.740 4.556 0.000 0.000 0.250 255 H C -1.003 174.068 175.328 -0.429 0.000 1.051 255 H CA 0.283 56.060 56.048 -0.452 0.000 1.458 255 H CB 0.147 29.837 29.762 -0.121 0.000 1.549 255 H HN 0.286 nan 8.280 nan 0.000 0.506 256 S N 2.782 117.960 115.700 -0.871 0.000 2.538 256 S HA 0.284 4.754 4.470 0.000 0.000 0.288 256 S C 0.996 175.304 174.600 -0.486 0.000 1.108 256 S CA -0.187 57.656 58.200 -0.595 0.000 0.971 256 S CB 1.018 64.078 63.200 -0.234 0.000 1.041 256 S HN 0.758 nan 8.310 nan 0.000 0.483 257 S N 2.535 117.927 115.700 -0.513 0.000 2.470 257 S HA 0.120 4.590 4.470 0.000 0.000 0.225 257 S C 0.319 174.938 174.600 0.033 0.000 1.006 257 S CA 0.443 58.523 58.200 -0.201 0.000 0.934 257 S CB -0.633 62.484 63.200 -0.139 0.000 0.778 257 S HN 0.945 nan 8.310 nan 0.000 0.517 258 H N -2.267 116.796 119.070 -0.012 0.000 2.717 258 H HA 0.602 5.158 4.556 0.000 0.000 0.366 258 H C 0.191 175.240 175.328 -0.466 0.000 1.132 258 H CA -1.112 54.849 56.048 -0.145 0.000 1.180 258 H CB 0.420 30.013 29.762 -0.280 0.000 1.678 258 H HN -0.066 nan 8.280 nan 0.000 0.537 259 F N 2.512 121.953 119.950 -0.848 0.000 2.126 259 F HA -0.242 4.285 4.527 0.000 0.000 0.299 259 F C 2.300 177.779 175.800 -0.535 0.000 1.096 259 F CA 1.874 59.021 58.000 -1.421 0.000 1.255 259 F CB -0.180 38.103 39.000 -1.196 0.000 0.997 259 F HN 0.828 nan 8.300 nan 0.000 0.479 260 H N -1.958 116.862 119.070 -0.416 0.000 2.567 260 H HA -0.118 4.438 4.556 0.000 0.000 0.276 260 H C 1.098 176.325 175.328 -0.169 0.000 1.016 260 H CA 1.298 57.127 56.048 -0.365 0.000 1.186 260 H CB -1.651 28.050 29.762 -0.102 0.000 1.351 260 H HN 0.516 nan 8.280 nan 0.000 0.605 261 H N 0.150 118.976 119.070 -0.406 0.000 2.539 261 H HA 0.196 4.752 4.556 0.000 0.000 0.267 261 H C 0.263 175.471 175.328 -0.201 0.000 0.982 261 H CA -0.342 55.556 56.048 -0.250 0.000 1.146 261 H CB -0.122 29.420 29.762 -0.367 0.000 1.382 261 H HN 0.221 nan 8.280 nan 0.000 0.577 262 L N 2.325 123.392 121.223 -0.259 0.000 2.410 262 L HA 0.174 4.514 4.340 0.000 0.000 0.273 262 L C -0.197 176.565 176.870 -0.180 0.000 1.152 262 L CA -0.257 54.472 54.840 -0.185 0.000 0.855 262 L CB 0.397 42.268 42.059 -0.313 0.000 1.129 262 L HN 0.333 nan 8.230 nan 0.000 0.463 263 D N 1.945 122.273 120.400 -0.119 0.000 2.440 263 D HA 0.181 4.821 4.640 0.000 0.000 0.258 263 D C 0.309 176.582 176.300 -0.045 0.000 1.092 263 D CA -0.489 53.447 54.000 -0.107 0.000 1.016 263 D CB 0.544 41.270 40.800 -0.123 0.000 1.141 263 D HN 0.533 nan 8.370 nan 0.000 0.552 264 D N -0.270 120.108 120.400 -0.037 0.000 2.149 264 D HA -0.154 4.486 4.640 0.000 0.000 0.198 264 D C 1.829 178.147 176.300 0.029 0.000 0.990 264 D CA 0.963 54.960 54.000 -0.005 0.000 0.839 264 D CB -0.006 40.788 40.800 -0.010 0.000 0.948 264 D HN 0.243 nan 8.370 nan 0.000 0.460 265 V N 1.232 121.162 119.914 0.026 0.000 2.307 265 V HA -0.233 3.887 4.120 0.000 0.000 0.245 265 V C 2.003 178.180 176.094 0.139 0.000 1.045 265 V CA 1.765 64.108 62.300 0.071 0.000 1.024 265 V CB -0.176 31.681 31.823 0.058 0.000 0.651 265 V HN 0.064 nan 8.190 nan 0.000 0.449 266 K N 0.079 120.548 120.400 0.116 0.000 2.217 266 K HA 0.059 4.379 4.320 0.000 0.000 0.202 266 K C 2.219 179.009 176.600 0.318 0.000 1.051 266 K CA 1.132 57.587 56.287 0.280 0.000 0.952 266 K CB -0.346 32.267 32.500 0.188 0.000 0.736 266 K HN 0.578 nan 8.250 nan 0.000 0.453 267 A N 0.961 123.885 122.820 0.173 0.000 1.930 267 A HA -0.099 4.221 4.320 0.000 0.000 0.217 267 A C 2.269 179.911 177.584 0.096 0.000 1.175 267 A CA 1.257 53.371 52.037 0.128 0.000 0.627 267 A CB -0.389 18.653 19.000 0.070 0.000 0.815 267 A HN 0.064 nan 8.150 nan 0.000 0.443 268 V N 0.102 120.075 119.914 0.099 0.000 2.591 268 V HA -0.156 3.964 4.120 0.000 0.000 0.249 268 V C 2.215 178.364 176.094 0.091 0.000 1.053 268 V CA 2.092 64.439 62.300 0.078 0.000 1.068 268 V CB -0.600 31.267 31.823 0.072 0.000 0.689 268 V HN 0.666 nan 8.190 nan 0.000 0.462 269 D N 0.134 120.628 120.400 0.157 0.000 2.144 269 D HA -0.154 4.486 4.640 0.000 0.000 0.200 269 D C 1.901 178.267 176.300 0.110 0.000 0.978 269 D CA 0.979 55.095 54.000 0.193 0.000 0.833 269 D CB 0.002 41.019 40.800 0.361 0.000 0.961 269 D HN 0.305 nan 8.370 nan 0.000 0.470 270 L N -0.125 121.094 121.223 -0.007 0.000 2.131 270 L HA 0.242 4.582 4.340 0.000 0.000 0.206 270 L C 2.188 178.951 176.870 -0.178 0.000 1.087 270 L CA 1.999 56.593 54.840 -0.410 0.000 0.767 270 L CB -1.023 40.625 42.059 -0.685 0.000 0.917 270 L HN 0.105 nan 8.230 nan 0.000 0.441 271 G N -0.680 108.089 108.800 -0.053 0.000 2.450 271 G HA2 -0.228 3.732 3.960 0.000 0.000 0.220 271 G HA3 -0.228 3.732 3.960 0.000 0.000 0.220 271 G C 1.463 176.353 174.900 -0.017 0.000 1.130 271 G CA 0.626 45.714 45.100 -0.020 0.000 0.760 271 G HN 0.595 nan 8.290 nan 0.000 0.557 272 G N 0.515 109.313 108.800 -0.003 0.000 2.394 272 G HA2 -0.052 3.908 3.960 0.000 0.000 0.215 272 G HA3 -0.052 3.908 3.960 0.000 0.000 0.215 272 G C 1.682 176.581 174.900 -0.001 0.000 1.165 272 G CA 0.867 45.973 45.100 0.010 0.000 0.784 272 G HN 0.362 nan 8.290 nan 0.000 0.535 273 L N 0.244 121.458 121.223 -0.016 0.000 2.093 273 L HA 0.141 4.481 4.340 0.000 0.000 0.208 273 L C 2.489 179.338 176.870 -0.035 0.000 1.085 273 L CA 1.260 56.093 54.840 -0.011 0.000 0.755 273 L CB -0.570 41.487 42.059 -0.003 0.000 0.904 273 L HN 0.197 nan 8.230 nan 0.000 0.435 274 L N -0.095 121.082 121.223 -0.076 0.000 2.017 274 L HA -0.211 4.129 4.340 0.000 0.000 0.208 274 L C 2.565 179.401 176.870 -0.057 0.000 1.073 274 L CA 2.095 56.881 54.840 -0.091 0.000 0.745 274 L CB -0.900 41.077 42.059 -0.136 0.000 0.894 274 L HN 0.369 nan 8.230 nan 0.000 0.432 275 K N -0.844 119.539 120.400 -0.029 0.000 2.063 275 K HA -0.226 4.094 4.320 0.000 0.000 0.208 275 K C 2.188 178.784 176.600 -0.007 0.000 1.048 275 K CA 1.896 58.178 56.287 -0.008 0.000 0.928 275 K CB -0.340 32.165 32.500 0.008 0.000 0.713 275 K HN 0.331 nan 8.250 nan 0.000 0.442 276 L N 1.004 122.226 121.223 -0.002 0.000 2.083 276 L HA -0.147 4.193 4.340 0.000 0.000 0.209 276 L C 2.191 179.063 176.870 0.004 0.000 1.083 276 L CA 1.537 56.381 54.840 0.007 0.000 0.752 276 L CB -0.269 41.800 42.059 0.017 0.000 0.899 276 L HN 0.263 nan 8.230 nan 0.000 0.433 277 M N -1.353 118.243 119.600 -0.006 0.000 2.200 277 M HA -0.114 4.366 4.480 0.000 0.000 0.265 277 M C 2.280 178.556 176.300 -0.040 0.000 1.066 277 M CA 1.474 56.771 55.300 -0.006 0.000 1.127 277 M CB -0.971 31.629 32.600 -0.001 0.000 1.379 277 M HN 0.286 nan 8.290 nan 0.000 0.420 278 L N -0.525 120.650 121.223 -0.079 0.000 2.109 278 L HA -0.209 4.131 4.340 0.000 0.000 0.207 278 L C 2.497 179.326 176.870 -0.068 0.000 1.086 278 L CA 1.099 55.851 54.840 -0.146 0.000 0.760 278 L CB -0.529 41.432 42.059 -0.162 0.000 0.910 278 L HN 0.376 nan 8.230 nan 0.000 0.437 279 Q N -0.132 119.655 119.800 -0.022 0.000 2.123 279 Q HA -0.171 4.169 4.340 0.000 0.000 0.199 279 Q C 2.163 178.169 176.000 0.011 0.000 0.966 279 Q CA 1.129 56.934 55.803 0.003 0.000 0.845 279 Q CB 0.061 28.807 28.738 0.012 0.000 0.907 279 Q HN 0.435 nan 8.270 nan 0.000 0.439 280 K N 0.474 120.883 120.400 0.014 0.000 2.097 280 K HA -0.071 4.250 4.320 0.000 0.000 0.205 280 K C 2.025 178.645 176.600 0.035 0.000 1.050 280 K CA 0.844 57.149 56.287 0.031 0.000 0.938 280 K CB -0.006 32.520 32.500 0.043 0.000 0.718 280 K HN 0.183 nan 8.250 nan 0.000 0.442 281 I N 1.147 121.730 120.570 0.021 0.000 2.142 281 I HA -0.297 3.873 4.170 0.000 0.000 0.240 281 I C 2.510 178.631 176.117 0.007 0.000 1.078 281 I CA 1.205 62.516 61.300 0.019 0.000 1.343 281 I CB -0.385 37.605 38.000 -0.017 0.000 1.046 281 I HN 0.145 nan 8.210 nan 0.000 0.405 282 A N 0.406 123.231 122.820 0.008 0.000 1.940 282 A HA -0.286 4.034 4.320 0.000 0.000 0.219 282 A C 2.371 179.967 177.584 0.020 0.000 1.176 282 A CA 2.107 54.160 52.037 0.027 0.000 0.631 282 A CB -0.517 18.506 19.000 0.038 0.000 0.814 282 A HN 0.404 nan 8.150 nan 0.000 0.446 283 K N -1.187 119.224 120.400 0.018 0.000 2.005 283 K HA -0.161 4.159 4.320 0.000 0.000 0.206 283 K C 2.332 178.938 176.600 0.012 0.000 1.044 283 K CA 1.428 57.726 56.287 0.018 0.000 0.942 283 K CB -0.229 32.285 32.500 0.023 0.000 0.727 283 K HN 0.334 nan 8.250 nan 0.000 0.439 284 Q N 0.964 120.772 119.800 0.014 0.000 2.181 284 Q HA -0.069 4.271 4.340 0.000 0.000 0.205 284 Q C 1.451 177.419 176.000 -0.053 0.000 0.980 284 Q CA 1.585 57.391 55.803 0.005 0.000 0.862 284 Q CB 0.030 28.795 28.738 0.045 0.000 0.905 284 Q HN 0.448 nan 8.270 nan 0.000 0.429 285 L N -0.381 120.799 121.223 -0.072 0.000 2.728 285 L HA 0.255 4.595 4.340 0.000 0.000 0.238 285 L C 0.147 176.993 176.870 -0.039 0.000 1.143 285 L CA 0.017 54.793 54.840 -0.107 0.000 0.937 285 L CB -0.111 41.854 42.059 -0.156 0.000 1.225 285 L HN 0.243 nan 8.230 nan 0.000 0.507 286 N N 1.902 120.594 118.700 -0.014 0.000 2.753 286 N HA -0.250 4.490 4.740 0.000 0.000 0.252 286 N C -0.057 175.464 175.510 0.019 0.000 1.071 286 N CA 0.753 53.805 53.050 0.004 0.000 0.690 286 N CB -1.383 37.104 38.487 0.000 0.000 0.906 286 N HN 0.396 nan 8.380 nan 0.000 0.552 287 D N -2.107 118.312 120.400 0.032 0.000 2.735 287 D HA -0.149 4.491 4.640 0.000 0.000 0.235 287 D C -2.135 174.207 176.300 0.070 0.000 1.175 287 D CA 1.074 55.109 54.000 0.058 0.000 0.683 287 D CB 0.115 40.946 40.800 0.051 0.000 1.008 287 D HN 0.594 nan 8.370 nan 0.000 0.416 288 P HA 0.324 nan 4.420 nan 0.000 0.276 288 P C -2.555 174.821 177.300 0.126 0.000 1.252 288 P CA -1.219 61.930 63.100 0.080 0.000 0.802 288 P CB 0.641 32.381 31.700 0.065 0.000 1.035 289 P HA 0.205 nan 4.420 nan 0.000 0.272 289 P C -0.995 176.380 177.300 0.124 0.000 1.240 289 P CA 0.352 63.478 63.100 0.044 0.000 0.791 289 P CB 0.091 31.791 31.700 -0.001 0.000 0.978 290 Y N -2.002 118.306 120.300 0.013 0.000 2.689 290 Y HA 0.659 5.210 4.550 0.000 0.000 0.333 290 Y C -1.659 174.243 175.900 0.003 0.000 1.208 290 Y CA -1.177 56.935 58.100 0.020 0.000 1.055 290 Y CB 1.107 39.604 38.460 0.061 0.000 1.304 290 Y HN 0.237 nan 8.280 nan 0.000 0.455 291 N N 0.393 119.251 118.700 0.263 0.000 2.264 291 N HA 0.534 5.275 4.740 0.000 0.000 0.288 291 N C -2.196 173.527 175.510 0.355 0.000 1.094 291 N CA -0.787 52.349 53.050 0.142 0.000 0.817 291 N CB 2.423 40.923 38.487 0.022 0.000 1.604 291 N HN 0.718 nan 8.380 nan 0.000 0.473 292 Y N 0.042 120.492 120.300 0.250 0.000 2.492 292 Y HA 0.780 5.330 4.550 0.000 0.000 0.346 292 Y C -1.752 174.214 175.900 0.110 0.000 0.997 292 Y CA -1.424 56.796 58.100 0.199 0.000 1.025 292 Y CB 1.234 39.825 38.460 0.218 0.000 1.263 292 Y HN 0.289 nan 8.280 nan 0.000 0.454 293 M N 4.542 124.359 119.600 0.362 0.000 2.433 293 M HA 0.538 5.018 4.480 0.000 0.000 0.290 293 M C -1.635 174.630 176.300 -0.058 0.000 1.173 293 M CA -0.950 54.416 55.300 0.110 0.000 0.905 293 M CB 2.107 34.659 32.600 -0.081 0.000 1.692 293 M HN 0.760 nan 8.290 nan 0.000 0.462 294 I N 3.447 123.907 120.570 -0.183 0.000 2.325 294 I HA 0.224 4.394 4.170 0.000 0.000 0.291 294 I C 0.007 175.920 176.117 -0.340 0.000 1.019 294 I CA -0.332 60.816 61.300 -0.255 0.000 1.302 294 I CB 0.460 38.157 38.000 -0.504 0.000 1.401 294 I HN 0.516 nan 8.210 nan 0.000 0.485 295 H N 4.931 123.846 119.070 -0.257 0.000 2.641 295 H HA 0.266 4.822 4.556 0.000 0.000 0.295 295 H C 0.091 175.446 175.328 0.045 0.000 1.070 295 H CA -0.033 55.864 56.048 -0.251 0.000 1.257 295 H CB 1.537 30.755 29.762 -0.908 0.000 1.393 295 H HN 0.543 nan 8.280 nan 0.000 0.464 296 T N 1.397 116.107 114.554 0.260 0.000 2.804 296 T HA 0.373 4.723 4.350 0.000 0.000 0.272 296 T C 0.163 175.103 174.700 0.400 0.000 0.986 296 T CA -0.639 61.641 62.100 0.300 0.000 0.999 296 T CB 1.043 69.968 68.868 0.095 0.000 1.307 296 T HN 0.578 nan 8.240 nan 0.000 0.586 297 S N 1.659 117.559 115.700 0.335 0.000 2.646 297 S HA 0.683 5.153 4.470 0.000 0.000 0.276 297 S C -2.607 172.197 174.600 0.340 0.000 1.222 297 S CA -1.154 57.243 58.200 0.329 0.000 1.014 297 S CB 0.903 64.253 63.200 0.250 0.000 0.991 297 S HN 0.650 nan 8.310 nan 0.000 0.533 298 P HA 0.102 nan 4.420 nan 0.000 0.272 298 P C 0.881 178.281 177.300 0.167 0.000 1.240 298 P CA -0.619 62.677 63.100 0.326 0.000 0.791 298 P CB 0.388 32.230 31.700 0.237 0.000 0.978 299 L N 0.755 122.048 121.223 0.116 0.000 2.083 299 L HA -0.089 4.251 4.340 0.000 0.000 0.209 299 L C 1.620 178.518 176.870 0.046 0.000 1.083 299 L CA 2.049 56.919 54.840 0.050 0.000 0.752 299 L CB -1.313 40.766 42.059 0.032 0.000 0.899 299 L HN 0.467 nan 8.230 nan 0.000 0.433 300 K N -0.251 120.188 120.400 0.066 0.000 2.684 300 K HA 0.137 4.457 4.320 0.000 0.000 0.215 300 K C 0.234 176.865 176.600 0.053 0.000 1.073 300 K CA -0.296 56.022 56.287 0.051 0.000 1.197 300 K CB 0.466 32.998 32.500 0.053 0.000 0.955 300 K HN -0.037 nan 8.250 nan 0.000 0.473 301 V N 2.460 122.411 119.914 0.063 0.000 2.788 301 V HA -0.054 4.067 4.120 0.000 0.000 0.307 301 V C 0.460 176.570 176.094 0.027 0.000 1.069 301 V CA 0.330 62.666 62.300 0.060 0.000 1.173 301 V CB 0.731 32.602 31.823 0.081 0.000 0.925 301 V HN 0.541 nan 8.190 nan 0.000 0.492 302 T N 2.143 116.704 114.554 0.012 0.000 2.918 302 T HA 0.301 4.651 4.350 0.000 0.000 0.283 302 T C 0.984 175.656 174.700 -0.046 0.000 1.001 302 T CA 0.255 62.350 62.100 -0.008 0.000 1.041 302 T CB 1.289 70.158 68.868 0.002 0.000 1.028 302 T HN 0.872 nan 8.240 nan 0.000 0.511 303 E N 1.036 121.212 120.200 -0.039 0.000 2.097 303 E HA -0.211 4.139 4.350 0.000 0.000 0.196 303 E C 2.086 178.622 176.600 -0.105 0.000 1.000 303 E CA 1.534 57.899 56.400 -0.058 0.000 0.804 303 E CB -0.395 29.286 29.700 -0.031 0.000 0.740 303 E HN 0.725 nan 8.360 nan 0.000 0.454 304 S N -0.398 115.251 115.700 -0.085 0.000 2.419 304 S HA -0.204 4.266 4.470 0.000 0.000 0.235 304 S C 1.827 176.258 174.600 -0.281 0.000 1.019 304 S CA 1.602 59.739 58.200 -0.106 0.000 0.982 304 S CB -0.130 63.058 63.200 -0.019 0.000 0.789 304 S HN 0.383 nan 8.310 nan 0.000 0.490 305 Q N -0.064 119.545 119.800 -0.318 0.000 2.354 305 Q HA 0.214 4.554 4.340 0.000 0.000 0.203 305 Q C 2.110 177.635 176.000 -0.792 0.000 0.933 305 Q CA 0.381 55.792 55.803 -0.654 0.000 0.901 305 Q CB -0.130 28.488 28.738 -0.200 0.000 1.007 305 Q HN 0.478 nan 8.270 nan 0.000 0.495 306 L N 1.005 121.985 121.223 -0.406 0.000 2.064 306 L HA -0.226 4.114 4.340 0.000 0.000 0.216 306 L C -0.681 176.079 176.870 -0.183 0.000 1.077 306 L CA 1.580 56.270 54.840 -0.250 0.000 0.766 306 L CB -1.468 40.503 42.059 -0.147 0.000 0.890 306 L HN 0.191 nan 8.230 nan 0.000 0.435 307 P HA -0.190 nan 4.420 nan 0.000 0.218 307 P C 0.609 177.791 177.300 -0.197 0.000 1.148 307 P CA 1.478 64.407 63.100 -0.285 0.000 0.822 307 P CB -0.059 31.265 31.700 -0.626 0.000 0.784 308 Y N -4.347 115.838 120.300 -0.191 0.000 2.636 308 Y HA 0.496 5.047 4.550 0.000 0.000 0.260 308 Y C -0.225 175.789 175.900 0.189 0.000 1.177 308 Y CA -0.671 57.451 58.100 0.037 0.000 1.209 308 Y CB -0.803 37.644 38.460 -0.022 0.000 1.166 308 Y HN -0.346 nan 8.280 nan 0.000 0.531 309 T N 1.677 116.360 114.554 0.214 0.000 2.770 309 T HA 0.249 4.599 4.350 0.000 0.000 0.297 309 T C -1.524 173.307 174.700 0.219 0.000 0.997 309 T CA -0.291 61.943 62.100 0.223 0.000 0.949 309 T CB 0.331 69.245 68.868 0.077 0.000 0.941 309 T HN 0.530 nan 8.240 nan 0.000 0.457 310 H N 3.092 122.276 119.070 0.191 0.000 2.924 310 H HA 0.400 4.956 4.556 0.000 0.000 0.333 310 H C -0.392 175.084 175.328 0.248 0.000 0.979 310 H CA -1.183 54.938 56.048 0.122 0.000 1.326 310 H CB 0.928 30.814 29.762 0.207 0.000 1.600 310 H HN 0.724 nan 8.280 nan 0.000 0.520 311 W N 6.566 128.082 121.300 0.360 0.000 2.129 311 W HA 0.410 5.070 4.660 0.000 0.000 0.349 311 W C -1.635 175.210 176.519 0.542 0.000 1.279 311 W CA -0.662 56.906 57.345 0.372 0.000 1.306 311 W CB -0.025 29.583 29.460 0.246 0.000 1.140 311 W HN 0.506 nan 8.180 nan 0.000 0.613 312 F N 0.244 120.436 119.950 0.403 0.000 2.773 312 F HA 0.677 5.204 4.527 0.000 0.000 0.314 312 F C -2.375 173.629 175.800 0.339 0.000 1.160 312 F CA -1.913 56.126 58.000 0.065 0.000 0.920 312 F CB 0.816 39.716 39.000 -0.167 0.000 1.323 312 F HN 0.404 nan 8.300 nan 0.000 0.457 313 L N 2.381 123.810 121.223 0.344 0.000 2.313 313 L HA 0.532 4.872 4.340 0.000 0.000 0.283 313 L C -0.921 176.119 176.870 0.283 0.000 1.013 313 L CA -0.492 54.483 54.840 0.226 0.000 0.816 313 L CB 1.644 43.814 42.059 0.185 0.000 1.236 313 L HN 0.892 nan 8.230 nan 0.000 0.419 314 Q N 5.552 125.505 119.800 0.255 0.000 2.307 314 Q HA 0.532 4.872 4.340 0.000 0.000 0.262 314 Q C -1.554 174.678 176.000 0.387 0.000 0.961 314 Q CA -0.613 55.435 55.803 0.408 0.000 0.882 314 Q CB 1.602 30.584 28.738 0.405 0.000 1.264 314 Q HN 0.695 nan 8.270 nan 0.000 0.446 315 I N 3.872 124.675 120.570 0.389 0.000 2.406 315 I HA 0.367 4.537 4.170 0.000 0.000 0.290 315 I C -0.904 175.379 176.117 0.276 0.000 0.999 315 I CA -1.025 60.459 61.300 0.307 0.000 1.124 315 I CB 2.008 40.117 38.000 0.183 0.000 1.289 315 I HN 0.350 nan 8.210 nan 0.000 0.441 316 V N 8.158 128.214 119.914 0.237 0.000 2.380 316 V HA 0.347 4.468 4.120 0.000 0.000 0.286 316 V C -2.230 173.941 176.094 0.127 0.000 1.015 316 V CA -1.520 60.861 62.300 0.134 0.000 0.834 316 V CB 1.799 33.575 31.823 -0.078 0.000 1.009 316 V HN 0.563 nan 8.190 nan 0.000 0.428 317 P HA 0.180 nan 4.420 nan 0.000 0.281 317 P C -0.763 176.592 177.300 0.091 0.000 1.252 317 P CA -0.409 62.780 63.100 0.150 0.000 0.778 317 P CB 1.078 32.853 31.700 0.126 0.000 0.895 318 Q N 3.203 123.050 119.800 0.079 0.000 2.324 318 Q HA 0.180 4.521 4.340 0.000 0.000 0.257 318 Q C 0.069 176.115 176.000 0.077 0.000 1.080 318 Q CA 0.011 55.843 55.803 0.048 0.000 0.907 318 Q CB -0.001 28.755 28.738 0.029 0.000 1.274 318 Q HN 0.516 nan 8.270 nan 0.000 0.434 319 L N 1.805 123.093 121.223 0.108 0.000 2.878 319 L HA 0.361 4.701 4.340 0.000 0.000 0.253 319 L C 0.302 177.272 176.870 0.166 0.000 1.135 319 L CA -0.157 54.770 54.840 0.145 0.000 0.943 319 L CB 1.133 43.313 42.059 0.202 0.000 1.307 319 L HN 0.428 nan 8.230 nan 0.000 0.545 320 S N -1.030 114.766 115.700 0.161 0.000 2.567 320 S HA 0.704 5.174 4.470 0.000 0.000 0.270 320 S C -0.692 174.001 174.600 0.155 0.000 1.152 320 S CA -0.138 58.158 58.200 0.161 0.000 0.835 320 S CB 1.676 65.000 63.200 0.207 0.000 1.115 320 S HN 0.130 nan 8.310 nan 0.000 0.459 321 G N 0.456 109.334 108.800 0.131 0.000 2.613 321 G HA2 0.743 4.703 3.960 0.000 0.000 0.303 321 G HA3 0.743 4.703 3.960 0.000 0.000 0.303 321 G C -0.101 174.884 174.900 0.143 0.000 1.312 321 G CA -0.148 45.029 45.100 0.127 0.000 1.036 321 G HN 1.447 nan 8.290 nan 0.000 0.513 322 V N -2.730 117.257 119.914 0.122 0.000 3.096 322 V HA 1.029 5.150 4.120 0.000 0.000 0.319 322 V C 0.470 176.598 176.094 0.057 0.000 1.103 322 V CA 0.028 62.384 62.300 0.094 0.000 1.016 322 V CB 1.335 33.199 31.823 0.068 0.000 1.090 322 V HN 1.272 nan 8.190 nan 0.000 0.449 323 G N -0.227 108.600 108.800 0.046 0.000 3.176 323 G HA2 0.553 4.513 3.960 0.000 0.000 0.272 323 G HA3 0.553 4.513 3.960 0.000 0.000 0.272 323 G C 0.668 175.585 174.900 0.028 0.000 1.349 323 G CA -0.235 44.891 45.100 0.043 0.000 0.953 323 G HN 1.282 nan 8.290 nan 0.000 0.559 324 G N -0.536 108.287 108.800 0.038 0.000 2.450 324 G HA2 -0.152 3.809 3.960 0.000 0.000 0.220 324 G HA3 -0.152 3.809 3.960 0.000 0.000 0.220 324 G C 1.501 176.409 174.900 0.013 0.000 1.130 324 G CA 1.420 46.531 45.100 0.018 0.000 0.760 324 G HN 0.371 nan 8.290 nan 0.000 0.557 325 F N 1.825 121.737 119.950 -0.063 0.000 2.075 325 F HA -0.039 4.489 4.527 0.000 0.000 0.297 325 F C 2.584 178.309 175.800 -0.124 0.000 1.113 325 F CA 2.030 59.984 58.000 -0.077 0.000 1.218 325 F CB -0.167 38.791 39.000 -0.070 0.000 0.984 325 F HN 0.198 nan 8.300 nan 0.000 0.472 326 E N 0.888 120.977 120.200 -0.185 0.000 2.031 326 E HA -0.179 4.171 4.350 0.000 0.000 0.193 326 E C 2.281 178.638 176.600 -0.405 0.000 0.994 326 E CA 2.002 58.141 56.400 -0.434 0.000 0.800 326 E CB -0.564 28.884 29.700 -0.421 0.000 0.752 326 E HN 0.501 nan 8.360 nan 0.000 0.447 327 I N 0.536 120.965 120.570 -0.235 0.000 2.208 327 I HA -0.232 3.938 4.170 0.000 0.000 0.245 327 I C 2.353 178.366 176.117 -0.174 0.000 1.097 327 I CA 1.445 62.648 61.300 -0.162 0.000 1.363 327 I CB -0.593 37.355 38.000 -0.087 0.000 1.051 327 I HN 0.209 nan 8.210 nan 0.000 0.413 328 G N 0.027 108.704 108.800 -0.204 0.000 2.403 328 G HA2 -0.212 3.748 3.960 0.000 0.000 0.216 328 G HA3 -0.212 3.748 3.960 0.000 0.000 0.216 328 G C 1.719 176.474 174.900 -0.243 0.000 1.154 328 G CA 1.363 46.349 45.100 -0.190 0.000 0.784 328 G HN 0.468 nan 8.290 nan 0.000 0.538 329 T N -3.838 110.471 114.554 -0.407 0.000 3.023 329 T HA 0.380 4.730 4.350 0.000 0.000 0.249 329 T C 1.975 176.517 174.700 -0.263 0.000 1.050 329 T CA 1.051 62.924 62.100 -0.378 0.000 1.088 329 T CB 0.223 68.717 68.868 -0.623 0.000 0.946 329 T HN 1.354 nan 8.240 nan 0.000 0.480 330 G N 0.537 109.158 108.800 -0.299 0.000 2.176 330 G HA2 -0.249 3.711 3.960 0.000 0.000 0.253 330 G HA3 -0.249 3.711 3.960 0.000 0.000 0.253 330 G C 0.276 175.125 174.900 -0.085 0.000 0.979 330 G CA -0.037 44.973 45.100 -0.149 0.000 0.641 330 G HN 0.924 nan 8.290 nan 0.000 0.530 331 C N 0.884 120.051 119.300 -0.222 0.000 2.350 331 C HA 0.855 5.316 4.460 0.000 0.000 0.348 331 C C 0.444 175.422 174.990 -0.020 0.000 1.260 331 C CA -0.996 58.014 59.018 -0.014 0.000 1.966 331 C CB -0.198 27.550 27.740 0.012 0.000 2.380 331 C HN 0.315 nan 8.230 nan 0.000 0.535 332 Y N 3.620 123.941 120.300 0.035 0.000 2.567 332 Y HA 0.671 5.221 4.550 0.000 0.000 0.333 332 Y C 0.417 176.308 175.900 -0.015 0.000 1.106 332 Y CA -0.924 57.183 58.100 0.012 0.000 1.157 332 Y CB 1.158 39.511 38.460 -0.179 0.000 1.277 332 Y HN 0.426 nan 8.280 nan 0.000 0.490 333 I N 2.271 122.909 120.570 0.114 0.000 2.382 333 I HA 0.194 4.364 4.170 0.000 0.000 0.285 333 I C -0.800 175.250 176.117 -0.111 0.000 1.007 333 I CA -0.650 60.618 61.300 -0.054 0.000 1.142 333 I CB 1.007 38.967 38.000 -0.066 0.000 1.289 333 I HN 0.536 nan 8.210 nan 0.000 0.453 334 N N 8.988 127.490 118.700 -0.330 0.000 2.425 334 N HA 0.327 5.067 4.740 0.000 0.000 0.268 334 N C -1.874 173.530 175.510 -0.177 0.000 0.991 334 N CA -2.022 50.823 53.050 -0.341 0.000 0.931 334 N CB 2.181 40.196 38.487 -0.786 0.000 1.130 334 N HN 0.292 nan 8.380 nan 0.000 0.493 335 P HA 0.019 nan 4.420 nan 0.000 0.236 335 P C -0.273 177.060 177.300 0.055 0.000 1.177 335 P CA 0.419 63.568 63.100 0.081 0.000 0.773 335 P CB 0.685 32.558 31.700 0.289 0.000 0.878 336 V N 0.724 120.607 119.914 -0.053 0.000 2.483 336 V HA 0.304 4.424 4.120 0.000 0.000 0.297 336 V C 0.096 176.167 176.094 -0.039 0.000 1.027 336 V CA -0.901 61.365 62.300 -0.055 0.000 0.855 336 V CB 1.142 32.809 31.823 -0.260 0.000 0.995 336 V HN -0.187 nan 8.190 nan 0.000 0.424 337 F N 6.233 126.077 119.950 -0.177 0.000 2.496 337 F HA 0.253 4.780 4.527 0.000 0.000 0.344 337 F C -0.617 174.900 175.800 -0.471 0.000 1.155 337 F CA -1.318 56.389 58.000 -0.489 0.000 1.302 337 F CB 0.492 39.163 39.000 -0.549 0.000 1.159 337 F HN 0.341 nan 8.300 nan 0.000 0.595 338 P HA -0.114 nan 4.420 nan 0.000 0.222 338 P C 0.770 177.751 177.300 -0.532 0.000 1.153 338 P CA 1.321 64.224 63.100 -0.328 0.000 0.798 338 P CB 0.222 31.855 31.700 -0.110 0.000 0.796 339 E N 0.592 120.263 120.200 -0.882 0.000 2.058 339 E HA -0.178 4.172 4.350 0.000 0.000 0.194 339 E C 1.819 178.127 176.600 -0.488 0.000 0.997 339 E CA 1.555 57.333 56.400 -1.037 0.000 0.801 339 E CB -0.770 28.379 29.700 -0.918 0.000 0.746 339 E HN 0.298 nan 8.360 nan 0.000 0.450 340 D N -0.217 119.968 120.400 -0.357 0.000 2.149 340 D HA -0.080 4.560 4.640 0.000 0.000 0.201 340 D C 2.028 178.171 176.300 -0.262 0.000 0.972 340 D CA 0.704 54.564 54.000 -0.233 0.000 0.835 340 D CB -0.240 40.473 40.800 -0.145 0.000 0.966 340 D HN 0.038 nan 8.370 nan 0.000 0.476 341 V N 1.702 121.369 119.914 -0.412 0.000 2.407 341 V HA -0.235 3.885 4.120 0.000 0.000 0.248 341 V C 2.569 178.492 176.094 -0.284 0.000 1.055 341 V CA 1.736 63.680 62.300 -0.594 0.000 1.049 341 V CB -0.778 30.556 31.823 -0.816 0.000 0.662 341 V HN 0.169 nan 8.190 nan 0.000 0.455 342 A N 1.322 124.014 122.820 -0.212 0.000 1.877 342 A HA -0.271 4.049 4.320 0.000 0.000 0.216 342 A C 2.292 179.846 177.584 -0.050 0.000 1.186 342 A CA 2.284 54.271 52.037 -0.083 0.000 0.620 342 A CB -0.511 18.477 19.000 -0.019 0.000 0.822 342 A HN 0.729 nan 8.150 nan 0.000 0.443 343 K N -0.481 119.872 120.400 -0.078 0.000 2.057 343 K HA -0.072 4.248 4.320 0.000 0.000 0.207 343 K C 1.595 178.193 176.600 -0.002 0.000 1.049 343 K CA 1.740 58.005 56.287 -0.037 0.000 0.931 343 K CB -0.721 31.745 32.500 -0.055 0.000 0.714 343 K HN 0.169 nan 8.250 nan 0.000 0.440 344 V N 1.541 121.458 119.914 0.005 0.000 2.343 344 V HA -0.201 3.919 4.120 0.000 0.000 0.247 344 V C 2.506 178.656 176.094 0.092 0.000 1.051 344 V CA 1.598 63.942 62.300 0.074 0.000 1.036 344 V CB -0.425 31.496 31.823 0.164 0.000 0.654 344 V HN 0.394 nan 8.190 nan 0.000 0.451 345 M N -0.502 119.147 119.600 0.080 0.000 2.319 345 M HA -0.047 4.433 4.480 0.000 0.000 0.265 345 M C 2.230 178.565 176.300 0.058 0.000 1.068 345 M CA 1.429 56.782 55.300 0.088 0.000 1.118 345 M CB -1.139 31.509 32.600 0.080 0.000 1.395 345 M HN 0.308 nan 8.290 nan 0.000 0.435 346 R N 0.125 120.650 120.500 0.042 0.000 2.119 346 R HA -0.060 4.280 4.340 0.000 0.000 0.222 346 R C 1.697 178.018 176.300 0.035 0.000 1.088 346 R CA 0.865 56.987 56.100 0.036 0.000 0.984 346 R CB -0.059 30.258 30.300 0.029 0.000 0.884 346 R HN 0.515 nan 8.270 nan 0.000 0.447 347 E N 0.455 120.678 120.200 0.037 0.000 2.442 347 E HA 0.017 4.367 4.350 0.000 0.000 0.195 347 E C 0.201 176.825 176.600 0.039 0.000 1.030 347 E CA -0.089 56.331 56.400 0.035 0.000 0.869 347 E CB 0.561 30.281 29.700 0.032 0.000 0.857 347 E HN -0.024 nan 8.360 nan 0.000 0.505 348 V N 1.128 121.071 119.914 0.048 0.000 2.740 348 V HA 0.102 4.222 4.120 0.000 0.000 0.303 348 V C -0.199 175.918 176.094 0.038 0.000 1.054 348 V CA 0.220 62.548 62.300 0.048 0.000 1.106 348 V CB 1.551 33.410 31.823 0.059 0.000 0.957 348 V HN 0.084 nan 8.190 nan 0.000 0.486 349 S N 5.062 120.782 115.700 0.033 0.000 2.542 349 S HA 0.544 5.014 4.470 0.000 0.000 0.293 349 S C 0.108 174.723 174.600 0.025 0.000 1.089 349 S CA -0.845 57.372 58.200 0.027 0.000 0.961 349 S CB 1.732 64.946 63.200 0.024 0.000 1.062 349 S HN 0.676 nan 8.310 nan 0.000 0.483 350 L N 2.718 123.955 121.223 0.023 0.000 2.607 350 L HA 0.199 4.540 4.340 0.000 0.000 0.228 350 L C 1.024 177.906 176.870 0.019 0.000 1.123 350 L CA -0.120 54.733 54.840 0.022 0.000 0.890 350 L CB -0.795 41.277 42.059 0.021 0.000 1.103 350 L HN 0.766 nan 8.230 nan 0.000 0.468 351 T N 0.000 114.565 114.554 0.019 0.000 3.816 351 T HA 0.000 4.350 4.350 0.000 0.000 0.228 351 T CA 0.000 62.110 62.100 0.017 0.000 1.349 351 T CB 0.000 68.878 68.868 0.016 0.000 0.612 351 T HN 0.000 nan 8.240 nan 0.000 0.658