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 2a2o_1_A DATA FIRST_RESID 10 DATA SEQUENCE RKRTFAIPAS RLTGRLTTLK SDVPAADSLF WKLWNGSLDT AVQVLQTDYF DATA SEQUENCE KGIAAGTLDP NAYGSLXVQD GYYCFRGRDD YATAATCAQD ETLREFFKAK DATA SEQUENCE AKSYDEYNET YHQTWHLREA SGLIPGTDIK DYADYEAYVA GSLASPYXCV DATA SEQUENCE VXLPCEYLWP WIANFLDGYT PTNSLYRFWI EWNGGTPNGA YQXGNXLEQY DATA SEQUENCE RDKIDEDKAV EIFNTAXNYE LKVFTSSTIL 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 10 R HA 0.000 nan 4.340 nan 0.000 0.208 10 R C 0.000 175.998 176.300 -0.504 0.000 0.893 10 R CA 0.000 55.705 56.100 -0.659 0.000 0.921 10 R CB 0.000 29.469 30.300 -1.385 0.000 0.687 11 K N 3.855 124.042 120.400 -0.354 0.000 2.440 11 K HA -0.022 4.298 4.320 0.000 0.000 0.275 11 K C 0.033 176.524 176.600 -0.182 0.000 1.082 11 K CA 0.288 56.467 56.287 -0.181 0.000 1.135 11 K CB 0.284 32.707 32.500 -0.128 0.000 0.864 11 K HN 0.168 nan 8.250 nan 0.000 0.479 12 R N 3.727 124.103 120.500 -0.205 0.000 2.325 12 R HA 0.099 4.439 4.340 0.000 0.000 0.323 12 R C -0.933 174.966 176.300 -0.669 0.000 1.177 12 R CA 0.134 55.902 56.100 -0.552 0.000 1.018 12 R CB 0.223 30.274 30.300 -0.415 0.000 1.070 12 R HN 0.670 nan 8.270 nan 0.000 0.495 13 T N 3.062 117.095 114.554 -0.867 0.000 2.933 13 T HA 0.424 4.774 4.350 0.000 0.000 0.305 13 T C -0.640 173.477 174.700 -0.973 0.000 1.092 13 T CA -0.585 61.092 62.100 -0.705 0.000 1.008 13 T CB 0.746 69.424 68.868 -0.317 0.000 1.102 13 T HN 0.434 nan 8.240 nan 0.000 0.469 14 F N 2.252 122.045 119.950 -0.262 0.000 2.698 14 F HA 0.563 5.090 4.527 0.000 0.000 0.304 14 F C 1.366 177.098 175.800 -0.114 0.000 1.108 14 F CA -0.644 57.212 58.000 -0.239 0.000 1.263 14 F CB -0.049 38.770 39.000 -0.302 0.000 1.013 14 F HN 0.690 nan 8.300 nan 0.000 0.532 15 A N 1.017 123.839 122.820 0.003 0.000 2.483 15 A HA 0.352 4.672 4.320 0.000 0.000 0.238 15 A C 0.258 177.844 177.584 0.002 0.000 1.070 15 A CA -0.146 51.906 52.037 0.024 0.000 0.770 15 A CB -0.043 18.960 19.000 0.004 0.000 1.008 15 A HN 0.315 nan 8.150 nan 0.000 0.497 16 I N 4.019 124.595 120.570 0.010 0.000 2.396 16 I HA 0.212 4.382 4.170 0.000 0.000 0.289 16 I C -1.654 174.469 176.117 0.010 0.000 1.056 16 I CA -1.574 59.721 61.300 -0.008 0.000 1.365 16 I CB 1.011 39.004 38.000 -0.012 0.000 1.407 16 I HN 0.522 nan 8.210 nan 0.000 0.509 17 P HA 0.103 nan 4.420 nan 0.000 0.274 17 P C 0.397 177.703 177.300 0.009 0.000 1.237 17 P CA -0.352 62.748 63.100 0.002 0.000 0.793 17 P CB 1.133 32.829 31.700 -0.007 0.000 0.977 18 A N 2.256 125.082 122.820 0.011 0.000 1.948 18 A HA -0.219 4.101 4.320 0.000 0.000 0.220 18 A C 2.253 179.844 177.584 0.011 0.000 1.177 18 A CA 2.598 54.644 52.037 0.014 0.000 0.636 18 A CB -1.856 17.152 19.000 0.013 0.000 0.815 18 A HN 0.692 nan 8.150 nan 0.000 0.449 19 S N -0.661 115.042 115.700 0.006 0.000 2.469 19 S HA -0.109 4.361 4.470 0.000 0.000 0.238 19 S C 1.565 176.168 174.600 0.004 0.000 0.998 19 S CA 1.197 59.399 58.200 0.004 0.000 0.957 19 S CB -0.299 62.901 63.200 0.001 0.000 0.764 19 S HN 0.635 nan 8.310 nan 0.000 0.514 20 R N 0.166 120.669 120.500 0.005 0.000 2.509 20 R HA 0.388 4.728 4.340 0.000 0.000 0.300 20 R C -0.400 175.907 176.300 0.011 0.000 0.985 20 R CA -0.123 55.979 56.100 0.004 0.000 1.092 20 R CB 0.146 30.443 30.300 -0.005 0.000 1.237 20 R HN 0.384 nan 8.270 nan 0.000 0.546 21 L N 2.641 123.876 121.223 0.019 0.000 2.399 21 L HA 0.142 4.482 4.340 0.000 0.000 0.257 21 L C 0.343 177.227 176.870 0.023 0.000 1.236 21 L CA -0.121 54.737 54.840 0.029 0.000 1.144 21 L CB -0.100 41.979 42.059 0.034 0.000 1.379 21 L HN 0.118 nan 8.230 nan 0.000 0.414 22 T N -2.448 112.118 114.554 0.021 0.000 2.927 22 T HA 0.815 5.165 4.350 0.000 0.000 0.286 22 T C 0.784 175.495 174.700 0.018 0.000 1.040 22 T CA -0.008 62.101 62.100 0.016 0.000 1.010 22 T CB 2.284 71.158 68.868 0.011 0.000 1.177 22 T HN 0.526 nan 8.240 nan 0.000 0.546 23 G N 1.484 110.292 108.800 0.014 0.000 2.611 23 G HA2 -0.310 3.650 3.960 0.000 0.000 0.301 23 G HA3 -0.310 3.650 3.960 0.000 0.000 0.301 23 G C 0.932 175.841 174.900 0.015 0.000 1.233 23 G CA 0.398 45.506 45.100 0.013 0.000 0.993 23 G HN 0.821 nan 8.290 nan 0.000 0.553 24 R N 0.312 120.823 120.500 0.018 0.000 2.285 24 R HA 0.106 4.446 4.340 0.000 0.000 0.213 24 R C 2.406 178.721 176.300 0.025 0.000 1.068 24 R CA 1.044 57.155 56.100 0.019 0.000 1.004 24 R CB -0.445 29.868 30.300 0.021 0.000 0.873 24 R HN 0.562 nan 8.270 nan 0.000 0.467 25 L N -0.311 120.933 121.223 0.035 0.000 2.592 25 L HA 0.069 4.409 4.340 0.000 0.000 0.227 25 L C 1.736 178.629 176.870 0.037 0.000 1.127 25 L CA 0.137 55.007 54.840 0.051 0.000 0.884 25 L CB -0.267 41.838 42.059 0.077 0.000 1.065 25 L HN 0.007 nan 8.230 nan 0.000 0.457 26 T N -0.069 114.499 114.554 0.024 0.000 2.685 26 T HA -0.217 4.133 4.350 0.000 0.000 0.268 26 T C 1.847 176.557 174.700 0.016 0.000 1.034 26 T CA 2.358 64.469 62.100 0.018 0.000 1.149 26 T CB -0.225 68.650 68.868 0.011 0.000 0.860 26 T HN 0.543 nan 8.240 nan 0.000 0.449 27 T N -0.573 113.987 114.554 0.011 0.000 3.107 27 T HA 0.293 4.643 4.350 0.000 0.000 0.249 27 T C 0.512 175.216 174.700 0.006 0.000 1.096 27 T CA -0.408 61.695 62.100 0.005 0.000 1.012 27 T CB -0.357 68.508 68.868 -0.005 0.000 0.977 27 T HN 0.123 nan 8.240 nan 0.000 0.527 28 L N 2.456 123.689 121.223 0.017 0.000 2.513 28 L HA 0.349 4.689 4.340 0.000 0.000 0.272 28 L C -0.057 176.829 176.870 0.027 0.000 1.187 28 L CA 0.236 55.088 54.840 0.020 0.000 0.895 28 L CB 0.060 42.150 42.059 0.051 0.000 1.147 28 L HN 0.107 nan 8.230 nan 0.000 0.483 29 K N 2.956 123.364 120.400 0.013 0.000 2.123 29 K HA 0.434 4.754 4.320 0.000 0.000 0.248 29 K C 0.453 177.073 176.600 0.033 0.000 0.969 29 K CA -0.505 55.792 56.287 0.018 0.000 0.882 29 K CB 1.533 34.033 32.500 -0.001 0.000 1.080 29 K HN 0.564 nan 8.250 nan 0.000 0.441 30 S N 0.757 116.488 115.700 0.052 0.000 2.593 30 S HA 0.071 4.541 4.470 0.000 0.000 0.236 30 S C -0.497 174.173 174.600 0.116 0.000 0.991 30 S CA -0.333 57.926 58.200 0.098 0.000 0.963 30 S CB 0.023 63.288 63.200 0.108 0.000 0.865 30 S HN 0.522 nan 8.310 nan 0.000 0.488 31 D N 1.743 122.157 120.400 0.024 0.000 2.360 31 D HA 0.115 4.755 4.640 0.000 0.000 0.242 31 D C 0.324 176.475 176.300 -0.248 0.000 1.184 31 D CA -0.202 53.774 54.000 -0.039 0.000 0.930 31 D CB 0.690 41.460 40.800 -0.050 0.000 1.161 31 D HN -0.081 nan 8.370 nan 0.000 0.447 32 V N 2.518 122.174 119.914 -0.429 0.000 2.557 32 V HA 0.001 4.121 4.120 0.000 0.000 0.301 32 V C -1.782 174.058 176.094 -0.423 0.000 1.026 32 V CA -0.745 61.048 62.300 -0.845 0.000 1.137 32 V CB -0.235 31.328 31.823 -0.433 0.000 0.917 32 V HN 0.427 nan 8.190 nan 0.000 0.484 33 P HA 0.180 nan 4.420 nan 0.000 0.268 33 P C -0.142 177.226 177.300 0.114 0.000 1.208 33 P CA 0.009 62.970 63.100 -0.233 0.000 0.777 33 P CB 0.451 31.854 31.700 -0.496 0.000 0.875 34 A N 2.394 125.268 122.820 0.091 0.000 2.466 34 A HA 0.352 4.672 4.320 0.000 0.000 0.238 34 A C 1.699 179.442 177.584 0.264 0.000 1.074 34 A CA 0.418 52.531 52.037 0.127 0.000 0.774 34 A CB -0.482 18.555 19.000 0.061 0.000 1.015 34 A HN 0.603 nan 8.150 nan 0.000 0.498 35 A N 1.028 123.934 122.820 0.143 0.000 1.978 35 A HA -0.156 4.164 4.320 0.000 0.000 0.220 35 A C 1.431 179.115 177.584 0.166 0.000 1.170 35 A CA 1.999 54.091 52.037 0.092 0.000 0.636 35 A CB -0.509 18.477 19.000 -0.023 0.000 0.810 35 A HN 0.911 nan 8.150 nan 0.000 0.448 36 D N 0.123 120.602 120.400 0.132 0.000 2.328 36 D HA 0.020 4.660 4.640 0.000 0.000 0.226 36 D C 0.726 177.104 176.300 0.129 0.000 1.066 36 D CA 0.568 54.634 54.000 0.110 0.000 0.861 36 D CB -0.803 40.035 40.800 0.062 0.000 0.912 36 D HN 0.401 nan 8.370 nan 0.000 0.521 37 S N -0.219 115.597 115.700 0.192 0.000 2.593 37 S HA 0.092 4.562 4.470 0.000 0.000 0.269 37 S C 1.194 175.877 174.600 0.139 0.000 1.334 37 S CA -0.837 57.452 58.200 0.148 0.000 1.015 37 S CB 1.495 64.780 63.200 0.143 0.000 0.912 37 S HN 0.083 nan 8.310 nan 0.000 0.541 38 L N 1.850 123.123 121.223 0.082 0.000 2.083 38 L HA 0.051 4.391 4.340 0.000 0.000 0.209 38 L C 1.945 178.817 176.870 0.003 0.000 1.083 38 L CA 1.670 56.535 54.840 0.043 0.000 0.752 38 L CB -1.282 40.796 42.059 0.032 0.000 0.899 38 L HN 0.863 nan 8.230 nan 0.000 0.433 39 F N -0.602 119.258 119.950 -0.151 0.000 2.045 39 F HA -0.336 4.191 4.527 0.000 0.000 0.297 39 F C 1.901 177.507 175.800 -0.323 0.000 1.114 39 F CA 2.430 60.246 58.000 -0.307 0.000 1.207 39 F CB -0.721 38.002 39.000 -0.462 0.000 0.964 39 F HN 0.149 nan 8.300 nan 0.000 0.486 40 W N 0.574 121.985 121.300 0.185 0.000 2.436 40 W HA -0.068 4.592 4.660 0.000 0.000 0.284 40 W C 2.619 179.125 176.519 -0.021 0.000 1.225 40 W CA 0.961 58.362 57.345 0.093 0.000 1.271 40 W CB -0.420 29.147 29.460 0.178 0.000 1.114 40 W HN -0.036 nan 8.180 nan 0.000 0.559 41 K N 0.938 121.435 120.400 0.162 0.000 2.032 41 K HA -0.219 4.101 4.320 0.000 0.000 0.209 41 K C 1.761 178.293 176.600 -0.114 0.000 1.048 41 K CA 1.622 57.931 56.287 0.037 0.000 0.927 41 K CB -0.502 32.010 32.500 0.019 0.000 0.712 41 K HN 0.182 nan 8.250 nan 0.000 0.441 42 L N -0.125 120.913 121.223 -0.308 0.000 1.994 42 L HA -0.208 4.132 4.340 0.000 0.000 0.208 42 L C 2.589 179.042 176.870 -0.694 0.000 1.071 42 L CA 1.575 55.980 54.840 -0.725 0.000 0.745 42 L CB -0.766 40.518 42.059 -1.292 0.000 0.892 42 L HN 0.507 nan 8.230 nan 0.000 0.431 43 W N 1.579 122.463 121.300 -0.693 0.000 2.335 43 W HA -0.239 4.421 4.660 0.000 0.000 0.311 43 W C 2.262 178.745 176.519 -0.059 0.000 1.213 43 W CA 1.697 58.876 57.345 -0.277 0.000 1.274 43 W CB -0.252 29.028 29.460 -0.301 0.000 1.148 43 W HN 0.282 nan 8.180 nan 0.000 0.498 44 N N 0.393 119.093 118.700 -0.000 0.000 2.166 44 N HA -0.120 4.620 4.740 0.000 0.000 0.186 44 N C 1.870 177.281 175.510 -0.166 0.000 1.019 44 N CA 1.856 54.864 53.050 -0.070 0.000 0.856 44 N CB -1.234 37.302 38.487 0.083 0.000 0.993 44 N HN 0.270 nan 8.380 nan 0.000 0.426 45 G N -0.210 108.505 108.800 -0.141 0.000 2.559 45 G HA2 -0.135 3.825 3.960 0.000 0.000 0.216 45 G HA3 -0.135 3.825 3.960 0.000 0.000 0.216 45 G C 1.195 176.011 174.900 -0.140 0.000 1.126 45 G CA 1.008 46.038 45.100 -0.117 0.000 0.778 45 G HN 0.479 nan 8.290 nan 0.000 0.543 46 S N -0.609 114.957 115.700 -0.223 0.000 2.650 46 S HA 0.219 4.689 4.470 0.000 0.000 0.240 46 S C 1.671 175.990 174.600 -0.469 0.000 1.007 46 S CA -0.214 57.846 58.200 -0.233 0.000 0.984 46 S CB 0.345 63.528 63.200 -0.028 0.000 0.910 46 S HN 0.079 nan 8.310 nan 0.000 0.509 47 L N 3.663 124.546 121.223 -0.567 0.000 2.083 47 L HA -0.075 4.265 4.340 0.000 0.000 0.209 47 L C 1.631 178.277 176.870 -0.373 0.000 1.083 47 L CA 2.433 56.881 54.840 -0.652 0.000 0.752 47 L CB -0.962 40.830 42.059 -0.444 0.000 0.899 47 L HN 0.467 nan 8.230 nan 0.000 0.433 48 D N -2.596 117.661 120.400 -0.239 0.000 2.149 48 D HA -0.215 4.425 4.640 0.000 0.000 0.198 48 D C 1.735 177.939 176.300 -0.160 0.000 0.990 48 D CA 1.774 55.682 54.000 -0.153 0.000 0.839 48 D CB -0.808 39.923 40.800 -0.114 0.000 0.948 48 D HN 0.305 nan 8.370 nan 0.000 0.460 49 T N -0.034 114.403 114.554 -0.195 0.000 2.777 49 T HA -0.056 4.294 4.350 0.000 0.000 0.266 49 T C 2.191 176.792 174.700 -0.165 0.000 1.040 49 T CA 1.336 63.337 62.100 -0.164 0.000 1.141 49 T CB -0.524 68.246 68.868 -0.162 0.000 0.868 49 T HN 0.365 nan 8.240 nan 0.000 0.444 50 A N 1.119 123.770 122.820 -0.281 0.000 1.908 50 A HA -0.064 4.256 4.320 0.000 0.000 0.218 50 A C 2.583 180.118 177.584 -0.083 0.000 1.181 50 A CA 1.376 53.262 52.037 -0.251 0.000 0.627 50 A CB -1.088 17.485 19.000 -0.712 0.000 0.818 50 A HN 0.349 nan 8.150 nan 0.000 0.445 51 V N -0.005 119.852 119.914 -0.096 0.000 2.343 51 V HA -0.257 3.863 4.120 0.000 0.000 0.247 51 V C 2.692 178.737 176.094 -0.082 0.000 1.051 51 V CA 2.035 64.308 62.300 -0.045 0.000 1.036 51 V CB -0.701 31.100 31.823 -0.037 0.000 0.654 51 V HN 0.535 nan 8.190 nan 0.000 0.451 52 Q N -0.452 119.301 119.800 -0.077 0.000 2.224 52 Q HA -0.099 4.241 4.340 0.000 0.000 0.203 52 Q C 2.335 178.308 176.000 -0.045 0.000 0.970 52 Q CA 1.218 56.984 55.803 -0.062 0.000 0.865 52 Q CB -0.573 28.130 28.738 -0.058 0.000 0.922 52 Q HN 0.575 nan 8.270 nan 0.000 0.445 53 V N 0.984 120.874 119.914 -0.040 0.000 2.407 53 V HA -0.231 3.889 4.120 0.000 0.000 0.248 53 V C 2.307 178.359 176.094 -0.070 0.000 1.055 53 V CA 1.274 63.561 62.300 -0.022 0.000 1.049 53 V CB -0.566 31.241 31.823 -0.027 0.000 0.662 53 V HN 0.280 nan 8.190 nan 0.000 0.455 54 L N -0.394 120.731 121.223 -0.163 0.000 2.265 54 L HA -0.138 4.202 4.340 0.000 0.000 0.215 54 L C 2.386 179.171 176.870 -0.141 0.000 1.117 54 L CA 0.971 55.659 54.840 -0.253 0.000 0.782 54 L CB -0.404 41.381 42.059 -0.458 0.000 0.914 54 L HN 0.339 nan 8.230 nan 0.000 0.441 55 Q N -0.212 119.531 119.800 -0.094 0.000 2.403 55 Q HA 0.044 4.384 4.340 0.000 0.000 0.203 55 Q C 0.853 176.833 176.000 -0.034 0.000 0.932 55 Q CA 0.264 56.026 55.803 -0.068 0.000 0.945 55 Q CB -0.156 28.545 28.738 -0.062 0.000 1.045 55 Q HN 0.518 nan 8.270 nan 0.000 0.511 56 T N -1.385 113.169 114.554 0.000 0.000 2.926 56 T HA 0.054 4.404 4.350 0.000 0.000 0.307 56 T C 0.802 175.492 174.700 -0.016 0.000 1.059 56 T CA -0.505 61.604 62.100 0.015 0.000 1.122 56 T CB 1.013 69.918 68.868 0.063 0.000 0.972 56 T HN -0.097 nan 8.240 nan 0.000 0.545 57 D N 0.308 120.692 120.400 -0.027 0.000 2.190 57 D HA -0.121 4.519 4.640 0.000 0.000 0.200 57 D C 1.349 177.571 176.300 -0.130 0.000 0.992 57 D CA 1.298 55.258 54.000 -0.066 0.000 0.854 57 D CB -0.438 40.334 40.800 -0.048 0.000 0.936 57 D HN 0.775 nan 8.370 nan 0.000 0.462 58 Y N 0.239 120.383 120.300 -0.260 0.000 2.097 58 Y HA -0.283 4.267 4.550 0.000 0.000 0.282 58 Y C 2.008 177.510 175.900 -0.664 0.000 1.152 58 Y CA 1.682 59.497 58.100 -0.475 0.000 1.136 58 Y CB -0.420 37.710 38.460 -0.550 0.000 0.975 58 Y HN -0.129 nan 8.280 nan 0.000 0.498 59 F N 0.137 119.957 119.950 -0.217 0.000 2.367 59 F HA -0.009 4.518 4.527 0.000 0.000 0.298 59 F C 2.132 177.734 175.800 -0.331 0.000 1.094 59 F CA 1.054 58.828 58.000 -0.376 0.000 1.409 59 F CB -0.426 38.332 39.000 -0.404 0.000 1.064 59 F HN -0.053 nan 8.300 nan 0.000 0.528 60 K N -0.100 120.227 120.400 -0.121 0.000 2.097 60 K HA -0.086 4.234 4.320 0.000 0.000 0.206 60 K C 2.448 178.936 176.600 -0.187 0.000 1.049 60 K CA 1.181 57.390 56.287 -0.129 0.000 0.933 60 K CB -0.771 31.668 32.500 -0.102 0.000 0.717 60 K HN 0.339 nan 8.250 nan 0.000 0.442 61 G N 1.638 110.262 108.800 -0.294 0.000 2.402 61 G HA2 -0.199 3.761 3.960 0.000 0.000 0.216 61 G HA3 -0.199 3.761 3.960 0.000 0.000 0.216 61 G C 1.444 176.055 174.900 -0.482 0.000 1.162 61 G CA 0.386 45.259 45.100 -0.378 0.000 0.777 61 G HN 0.040 nan 8.290 nan 0.000 0.539 62 I N 1.925 122.122 120.570 -0.621 0.000 2.127 62 I HA -0.189 3.981 4.170 0.000 0.000 0.241 62 I C 3.269 179.248 176.117 -0.230 0.000 1.075 62 I CA 1.477 62.441 61.300 -0.560 0.000 1.334 62 I CB -1.270 36.395 38.000 -0.558 0.000 1.040 62 I HN 0.272 nan 8.210 nan 0.000 0.405 63 A N 0.562 123.292 122.820 -0.150 0.000 1.933 63 A HA -0.058 4.262 4.320 0.000 0.000 0.218 63 A C 2.416 179.985 177.584 -0.026 0.000 1.175 63 A CA 1.836 53.848 52.037 -0.042 0.000 0.628 63 A CB -0.664 18.333 19.000 -0.005 0.000 0.814 63 A HN 0.438 nan 8.150 nan 0.000 0.444 64 A N -1.971 120.814 122.820 -0.059 0.000 2.169 64 A HA 0.396 4.716 4.320 0.000 0.000 0.212 64 A C 1.893 179.469 177.584 -0.012 0.000 1.153 64 A CA 1.268 53.285 52.037 -0.032 0.000 0.756 64 A CB -0.880 18.092 19.000 -0.047 0.000 0.813 64 A HN 1.894 nan 8.150 nan 0.000 0.471 65 G N -0.946 107.852 108.800 -0.004 0.000 2.153 65 G HA2 -0.297 3.663 3.960 0.000 0.000 0.252 65 G HA3 -0.297 3.663 3.960 0.000 0.000 0.252 65 G C 0.734 175.713 174.900 0.132 0.000 0.994 65 G CA 1.450 46.623 45.100 0.122 0.000 0.698 65 G HN 1.371 nan 8.290 nan 0.000 0.521 66 T N -2.414 112.139 114.554 -0.002 0.000 3.085 66 T HA 0.537 4.888 4.350 0.000 0.000 0.264 66 T C 0.878 175.530 174.700 -0.080 0.000 1.019 66 T CA 0.285 62.382 62.100 -0.005 0.000 0.910 66 T CB 0.659 69.507 68.868 -0.032 0.000 1.059 66 T HN 0.967 nan 8.240 nan 0.000 0.542 67 L N 3.555 124.606 121.223 -0.286 0.000 2.578 67 L HA 0.239 4.579 4.340 0.000 0.000 0.279 67 L C 0.147 176.945 176.870 -0.120 0.000 1.227 67 L CA -0.008 54.574 54.840 -0.430 0.000 0.900 67 L CB -0.063 41.368 42.059 -1.048 0.000 1.144 67 L HN 0.168 nan 8.230 nan 0.000 0.496 68 D N 7.181 127.549 120.400 -0.053 0.000 2.472 68 D HA 0.009 4.649 4.640 0.000 0.000 0.248 68 D C -1.727 174.673 176.300 0.167 0.000 1.174 68 D CA -1.429 52.608 54.000 0.062 0.000 0.883 68 D CB 1.325 42.152 40.800 0.045 0.000 1.149 68 D HN 0.426 nan 8.370 nan 0.000 0.488 69 P HA -0.113 nan 4.420 nan 0.000 0.219 69 P C 0.905 178.407 177.300 0.337 0.000 1.146 69 P CA 0.820 64.128 63.100 0.346 0.000 0.808 69 P CB 0.251 32.098 31.700 0.245 0.000 0.779 70 N N -0.433 118.403 118.700 0.225 0.000 2.216 70 N HA -0.079 4.661 4.740 0.000 0.000 0.183 70 N C 1.702 177.326 175.510 0.190 0.000 1.017 70 N CA 1.343 54.510 53.050 0.196 0.000 0.861 70 N CB -0.485 38.081 38.487 0.132 0.000 0.986 70 N HN 0.099 nan 8.380 nan 0.000 0.428 71 A N 0.955 123.878 122.820 0.172 0.000 1.873 71 A HA -0.186 4.134 4.320 0.000 0.000 0.215 71 A C 2.119 179.846 177.584 0.238 0.000 1.186 71 A CA 0.998 53.131 52.037 0.160 0.000 0.616 71 A CB -1.031 18.034 19.000 0.109 0.000 0.823 71 A HN 0.381 nan 8.150 nan 0.000 0.442 72 Y N 0.868 121.285 120.300 0.194 0.000 2.128 72 Y HA -0.146 4.404 4.550 0.000 0.000 0.284 72 Y C 2.434 178.526 175.900 0.321 0.000 1.154 72 Y CA 1.811 60.095 58.100 0.307 0.000 1.149 72 Y CB -0.781 37.924 38.460 0.408 0.000 0.976 72 Y HN 0.209 nan 8.280 nan 0.000 0.505 73 G N -0.970 108.007 108.800 0.296 0.000 2.394 73 G HA2 -0.237 3.723 3.960 0.000 0.000 0.215 73 G HA3 -0.237 3.723 3.960 0.000 0.000 0.215 73 G C 1.796 176.738 174.900 0.071 0.000 1.165 73 G CA 1.161 46.412 45.100 0.252 0.000 0.784 73 G HN 0.538 nan 8.290 nan 0.000 0.535 74 S N 0.123 115.885 115.700 0.102 0.000 2.383 74 S HA 0.007 4.477 4.470 0.000 0.000 0.229 74 S C 1.389 175.969 174.600 -0.033 0.000 1.030 74 S CA 0.648 58.876 58.200 0.047 0.000 1.002 74 S CB -0.416 62.819 63.200 0.057 0.000 0.829 74 S HN 0.257 nan 8.310 nan 0.000 0.467 78 Q N 0.519 120.238 119.800 -0.134 0.000 2.119 78 Q HA -0.206 4.134 4.340 0.000 0.000 0.201 78 Q C 1.545 177.491 176.000 -0.090 0.000 0.972 78 Q CA 1.871 57.617 55.803 -0.096 0.000 0.847 78 Q CB -0.072 28.604 28.738 -0.103 0.000 0.903 78 Q HN 0.633 nan 8.270 nan 0.000 0.433 79 D N -0.041 120.263 120.400 -0.160 0.000 2.178 79 D HA -0.106 4.534 4.640 0.000 0.000 0.201 79 D C 1.831 177.802 176.300 -0.548 0.000 0.980 79 D CA 1.243 55.146 54.000 -0.161 0.000 0.842 79 D CB -0.391 40.427 40.800 0.029 0.000 0.948 79 D HN 0.365 nan 8.370 nan 0.000 0.472 80 G N 0.061 108.238 108.800 -1.038 0.000 2.459 80 G HA2 -0.332 3.628 3.960 0.000 0.000 0.217 80 G HA3 -0.332 3.628 3.960 0.000 0.000 0.217 80 G C 1.597 175.744 174.900 -1.255 0.000 1.183 80 G CA 0.869 44.839 45.100 -1.885 0.000 0.776 80 G HN 0.329 nan 8.290 nan 0.000 0.552 81 Y N 0.317 120.252 120.300 -0.608 0.000 2.081 81 Y HA -0.297 4.253 4.550 0.000 0.000 0.280 81 Y C 2.506 178.292 175.900 -0.190 0.000 1.163 81 Y CA 2.181 60.148 58.100 -0.221 0.000 1.135 81 Y CB -0.598 37.810 38.460 -0.087 0.000 0.970 81 Y HN 0.275 nan 8.280 nan 0.000 0.498 82 Y N 0.028 120.199 120.300 -0.216 0.000 2.128 82 Y HA -0.310 4.240 4.550 0.000 0.000 0.284 82 Y C 2.476 178.196 175.900 -0.299 0.000 1.154 82 Y CA 1.906 59.849 58.100 -0.262 0.000 1.149 82 Y CB -0.972 37.377 38.460 -0.186 0.000 0.976 82 Y HN 0.301 nan 8.280 nan 0.000 0.505 83 C N -0.164 119.018 119.300 -0.195 0.000 2.457 83 C HA -0.103 4.357 4.460 0.000 0.000 0.278 83 C C 2.504 177.489 174.990 -0.008 0.000 1.309 83 C CA 0.477 59.466 59.018 -0.048 0.000 1.735 83 C CB -1.745 26.071 27.740 0.127 0.000 1.992 83 C HN 0.571 nan 8.230 nan 0.000 0.493 84 F N 1.612 121.471 119.950 -0.152 0.000 2.102 84 F HA -0.088 4.439 4.527 0.000 0.000 0.298 84 F C 2.583 178.237 175.800 -0.244 0.000 1.105 84 F CA 1.261 59.175 58.000 -0.143 0.000 1.239 84 F CB -1.059 37.845 39.000 -0.160 0.000 0.991 84 F HN 0.203 nan 8.300 nan 0.000 0.474 85 R N -0.200 120.163 120.500 -0.228 0.000 2.092 85 R HA -0.055 4.285 4.340 0.000 0.000 0.231 85 R C 2.564 178.605 176.300 -0.432 0.000 1.119 85 R CA 1.040 56.918 56.100 -0.370 0.000 0.970 85 R CB -1.146 28.826 30.300 -0.546 0.000 0.864 85 R HN 0.387 nan 8.270 nan 0.000 0.440 86 G N 1.427 109.887 108.800 -0.565 0.000 2.440 86 G HA2 -0.301 3.659 3.960 0.000 0.000 0.218 86 G HA3 -0.301 3.659 3.960 0.000 0.000 0.218 86 G C 1.491 175.985 174.900 -0.676 0.000 1.154 86 G CA 0.292 44.945 45.100 -0.744 0.000 0.767 86 G HN 0.164 nan 8.290 nan 0.000 0.552 87 R N 0.819 121.077 120.500 -0.403 0.000 2.083 87 R HA -0.105 4.235 4.340 0.000 0.000 0.237 87 R C 1.987 178.197 176.300 -0.150 0.000 1.137 87 R CA 1.907 57.896 56.100 -0.186 0.000 0.951 87 R CB -0.654 29.696 30.300 0.084 0.000 0.851 87 R HN 0.215 nan 8.270 nan 0.000 0.434 88 D N 0.789 121.089 120.400 -0.167 0.000 2.144 88 D HA -0.139 4.501 4.640 0.000 0.000 0.199 88 D C 1.502 177.671 176.300 -0.219 0.000 0.984 88 D CA 1.176 55.081 54.000 -0.159 0.000 0.834 88 D CB -0.340 40.365 40.800 -0.158 0.000 0.955 88 D HN 0.284 nan 8.370 nan 0.000 0.465 89 D N -0.370 119.828 120.400 -0.335 0.000 2.117 89 D HA -0.154 4.486 4.640 0.000 0.000 0.197 89 D C 1.985 178.019 176.300 -0.444 0.000 0.987 89 D CA 0.765 54.511 54.000 -0.422 0.000 0.829 89 D CB -0.435 40.023 40.800 -0.569 0.000 0.961 89 D HN 0.308 nan 8.370 nan 0.000 0.460 90 Y N 1.347 121.406 120.300 -0.403 0.000 2.242 90 Y HA -0.076 4.474 4.550 0.000 0.000 0.291 90 Y C 2.495 178.254 175.900 -0.235 0.000 1.137 90 Y CA 0.881 58.761 58.100 -0.367 0.000 1.181 90 Y CB -0.600 37.661 38.460 -0.330 0.000 0.989 90 Y HN -0.071 nan 8.280 nan 0.000 0.527 91 A N -0.780 122.018 122.820 -0.036 0.000 1.933 91 A HA -0.185 4.135 4.320 0.000 0.000 0.218 91 A C 2.298 179.843 177.584 -0.065 0.000 1.175 91 A CA 2.218 54.237 52.037 -0.030 0.000 0.628 91 A CB -1.173 17.804 19.000 -0.037 0.000 0.814 91 A HN 0.404 nan 8.150 nan 0.000 0.444 92 T N 0.295 114.772 114.554 -0.129 0.000 2.746 92 T HA -0.031 4.319 4.350 0.000 0.000 0.267 92 T C 2.219 176.823 174.700 -0.160 0.000 1.039 92 T CA 1.589 63.605 62.100 -0.141 0.000 1.142 92 T CB -0.432 68.327 68.868 -0.181 0.000 0.866 92 T HN 0.597 nan 8.240 nan 0.000 0.444 93 A N 1.418 124.071 122.820 -0.278 0.000 1.933 93 A HA 0.162 4.482 4.320 0.000 0.000 0.218 93 A C 2.648 180.199 177.584 -0.055 0.000 1.175 93 A CA 1.803 53.600 52.037 -0.400 0.000 0.628 93 A CB -1.090 17.253 19.000 -1.095 0.000 0.814 93 A HN 0.503 nan 8.150 nan 0.000 0.444 94 A N -0.947 121.927 122.820 0.089 0.000 1.908 94 A HA -0.118 4.202 4.320 0.000 0.000 0.218 94 A C 2.308 179.961 177.584 0.115 0.000 1.181 94 A CA 2.369 54.546 52.037 0.234 0.000 0.627 94 A CB -1.305 17.797 19.000 0.169 0.000 0.818 94 A HN 0.426 nan 8.150 nan 0.000 0.445 95 T N -0.952 113.626 114.554 0.040 0.000 2.746 95 T HA -0.163 4.187 4.350 0.000 0.000 0.267 95 T C 1.708 176.418 174.700 0.017 0.000 1.039 95 T CA 1.623 63.733 62.100 0.017 0.000 1.142 95 T CB -0.542 68.318 68.868 -0.013 0.000 0.866 95 T HN 0.561 nan 8.240 nan 0.000 0.444 96 C N 1.862 121.164 119.300 0.004 0.000 2.562 96 C HA 0.572 5.032 4.460 0.000 0.000 0.266 96 C C 1.573 176.590 174.990 0.044 0.000 1.382 96 C CA -1.432 57.589 59.018 0.004 0.000 1.742 96 C CB -1.636 26.082 27.740 -0.036 0.000 1.812 96 C HN 0.549 nan 8.230 nan 0.000 0.559 97 A N 0.635 123.515 122.820 0.100 0.000 2.454 97 A HA 0.323 4.643 4.320 0.000 0.000 0.260 97 A C 1.047 178.669 177.584 0.065 0.000 1.106 97 A CA 0.241 52.353 52.037 0.126 0.000 0.780 97 A CB 0.314 19.438 19.000 0.206 0.000 1.044 97 A HN 0.412 nan 8.150 nan 0.000 0.498 98 Q N 0.856 120.683 119.800 0.045 0.000 2.339 98 Q HA 0.012 4.352 4.340 0.000 0.000 0.205 98 Q C 0.627 176.647 176.000 0.034 0.000 0.925 98 Q CA 0.757 56.581 55.803 0.034 0.000 0.898 98 Q CB 0.089 28.845 28.738 0.030 0.000 1.013 98 Q HN 0.929 nan 8.270 nan 0.000 0.504 99 D N 0.204 120.623 120.400 0.032 0.000 2.351 99 D HA -0.007 4.633 4.640 0.000 0.000 0.251 99 D C 0.779 177.092 176.300 0.020 0.000 1.137 99 D CA 0.115 54.139 54.000 0.039 0.000 0.879 99 D CB 1.539 42.371 40.800 0.053 0.000 1.181 99 D HN 0.086 nan 8.370 nan 0.000 0.448 100 E N 2.164 122.382 120.200 0.030 0.000 2.106 100 E HA -0.120 4.230 4.350 0.000 0.000 0.192 100 E C 1.541 178.148 176.600 0.012 0.000 0.984 100 E CA 1.452 57.865 56.400 0.022 0.000 0.806 100 E CB -0.107 29.607 29.700 0.023 0.000 0.750 100 E HN 0.505 nan 8.360 nan 0.000 0.458 101 T N 0.874 115.442 114.554 0.024 0.000 2.746 101 T HA -0.103 4.247 4.350 0.000 0.000 0.267 101 T C 1.795 176.460 174.700 -0.059 0.000 1.039 101 T CA 1.316 63.428 62.100 0.020 0.000 1.142 101 T CB -0.238 68.677 68.868 0.079 0.000 0.866 101 T HN 0.136 nan 8.240 nan 0.000 0.444 102 L N 0.344 121.465 121.223 -0.171 0.000 2.141 102 L HA -0.001 4.339 4.340 0.000 0.000 0.209 102 L C 2.845 179.491 176.870 -0.373 0.000 1.094 102 L CA 1.007 55.568 54.840 -0.464 0.000 0.763 102 L CB -0.426 41.263 42.059 -0.617 0.000 0.908 102 L HN 0.178 nan 8.230 nan 0.000 0.437 103 R N 0.541 120.991 120.500 -0.085 0.000 2.083 103 R HA -0.202 4.138 4.340 0.000 0.000 0.237 103 R C 2.087 178.412 176.300 0.041 0.000 1.137 103 R CA 1.768 57.898 56.100 0.051 0.000 0.951 103 R CB -0.062 30.270 30.300 0.054 0.000 0.851 103 R HN 0.397 nan 8.270 nan 0.000 0.434 104 E N -0.537 119.670 120.200 0.012 0.000 2.072 104 E HA -0.208 4.142 4.350 0.000 0.000 0.191 104 E C 1.772 178.386 176.600 0.023 0.000 0.985 104 E CA 1.235 57.649 56.400 0.023 0.000 0.801 104 E CB -0.222 29.495 29.700 0.028 0.000 0.750 104 E HN 0.314 nan 8.360 nan 0.000 0.452 105 F N 0.941 120.791 119.950 -0.166 0.000 2.102 105 F HA -0.218 4.309 4.527 0.000 0.000 0.298 105 F C 1.822 177.565 175.800 -0.096 0.000 1.105 105 F CA 1.346 59.234 58.000 -0.187 0.000 1.239 105 F CB -0.192 38.608 39.000 -0.334 0.000 0.991 105 F HN -0.097 nan 8.300 nan 0.000 0.474 106 F N 0.977 120.921 119.950 -0.010 0.000 2.186 106 F HA -0.083 4.444 4.527 0.000 0.000 0.299 106 F C 2.349 178.054 175.800 -0.157 0.000 1.090 106 F CA 1.209 59.162 58.000 -0.078 0.000 1.307 106 F CB -1.285 37.788 39.000 0.122 0.000 1.019 106 F HN -0.066 nan 8.300 nan 0.000 0.489 107 K N 0.009 120.458 120.400 0.082 0.000 2.057 107 K HA -0.122 4.198 4.320 0.000 0.000 0.207 107 K C 2.312 178.872 176.600 -0.066 0.000 1.049 107 K CA 1.264 57.559 56.287 0.014 0.000 0.931 107 K CB -0.446 32.067 32.500 0.023 0.000 0.714 107 K HN 0.212 nan 8.250 nan 0.000 0.440 108 A N 1.572 124.316 122.820 -0.127 0.000 1.930 108 A HA -0.141 4.179 4.320 0.000 0.000 0.217 108 A C 1.859 179.302 177.584 -0.235 0.000 1.175 108 A CA 1.278 53.223 52.037 -0.153 0.000 0.627 108 A CB -0.143 18.771 19.000 -0.143 0.000 0.815 108 A HN 0.055 nan 8.150 nan 0.000 0.443 109 K N 0.094 120.219 120.400 -0.458 0.000 2.057 109 K HA -0.048 4.272 4.320 0.000 0.000 0.207 109 K C 2.271 178.655 176.600 -0.360 0.000 1.049 109 K CA 1.310 57.222 56.287 -0.624 0.000 0.931 109 K CB -0.867 30.769 32.500 -1.441 0.000 0.714 109 K HN 0.439 nan 8.250 nan 0.000 0.440 110 A N 1.798 124.460 122.820 -0.262 0.000 1.908 110 A HA -0.247 4.073 4.320 0.000 0.000 0.218 110 A C 2.207 179.826 177.584 0.058 0.000 1.181 110 A CA 2.290 54.299 52.037 -0.045 0.000 0.627 110 A CB -0.392 18.607 19.000 -0.001 0.000 0.818 110 A HN 0.247 nan 8.150 nan 0.000 0.445 111 K N 0.229 120.638 120.400 0.015 0.000 2.057 111 K HA -0.038 4.282 4.320 0.000 0.000 0.207 111 K C 2.115 178.764 176.600 0.083 0.000 1.049 111 K CA 1.932 58.245 56.287 0.044 0.000 0.931 111 K CB -0.522 31.982 32.500 0.007 0.000 0.714 111 K HN 0.338 nan 8.250 nan 0.000 0.440 112 S N -0.285 115.459 115.700 0.072 0.000 2.382 112 S HA -0.105 4.365 4.470 0.000 0.000 0.228 112 S C 1.625 176.366 174.600 0.235 0.000 1.027 112 S CA 1.159 59.424 58.200 0.108 0.000 0.991 112 S CB -0.468 62.776 63.200 0.074 0.000 0.823 112 S HN 0.323 nan 8.310 nan 0.000 0.469 113 Y N 2.158 122.563 120.300 0.175 0.000 2.145 113 Y HA -0.128 4.422 4.550 0.000 0.000 0.286 113 Y C 2.376 178.432 175.900 0.261 0.000 1.145 113 Y CA 1.110 59.382 58.100 0.287 0.000 1.148 113 Y CB -0.531 38.011 38.460 0.136 0.000 0.981 113 Y HN 0.179 nan 8.280 nan 0.000 0.507 114 D N 0.079 120.666 120.400 0.312 0.000 2.133 114 D HA -0.189 4.451 4.640 0.000 0.000 0.195 114 D C 1.938 178.348 176.300 0.184 0.000 0.997 114 D CA 1.661 55.800 54.000 0.232 0.000 0.840 114 D CB -0.223 40.667 40.800 0.149 0.000 0.947 114 D HN 0.502 nan 8.370 nan 0.000 0.452 115 E N -0.645 119.639 120.200 0.141 0.000 2.047 115 E HA -0.192 4.158 4.350 0.000 0.000 0.191 115 E C 2.069 178.699 176.600 0.051 0.000 0.987 115 E CA 0.616 57.061 56.400 0.076 0.000 0.799 115 E CB -0.224 29.504 29.700 0.046 0.000 0.752 115 E HN 0.322 nan 8.360 nan 0.000 0.449 116 Y N 2.240 122.524 120.300 -0.027 0.000 2.224 116 Y HA -0.181 4.369 4.550 0.000 0.000 0.289 116 Y C 1.702 177.582 175.900 -0.033 0.000 1.146 116 Y CA 1.401 59.433 58.100 -0.114 0.000 1.182 116 Y CB -0.110 38.215 38.460 -0.226 0.000 0.983 116 Y HN -0.022 nan 8.280 nan 0.000 0.524 117 N N 0.779 119.517 118.700 0.063 0.000 2.520 117 N HA -0.137 4.603 4.740 0.000 0.000 0.185 117 N C 1.398 176.909 175.510 0.003 0.000 1.068 117 N CA 1.256 54.385 53.050 0.132 0.000 0.911 117 N CB -0.284 38.449 38.487 0.410 0.000 0.961 117 N HN 0.580 nan 8.380 nan 0.000 0.446 118 E N -0.415 119.781 120.200 -0.006 0.000 2.209 118 E HA -0.164 4.186 4.350 0.000 0.000 0.196 118 E C 1.678 178.212 176.600 -0.108 0.000 0.993 118 E CA 1.117 57.538 56.400 0.034 0.000 0.819 118 E CB -0.100 29.600 29.700 -0.001 0.000 0.745 118 E HN 0.251 nan 8.360 nan 0.000 0.477 119 T N -0.549 113.786 114.554 -0.365 0.000 2.788 119 T HA -0.175 4.175 4.350 0.000 0.000 0.268 119 T C 1.379 175.946 174.700 -0.222 0.000 1.044 119 T CA 1.220 63.069 62.100 -0.418 0.000 1.139 119 T CB -0.163 68.235 68.868 -0.784 0.000 0.867 119 T HN 0.202 nan 8.240 nan 0.000 0.454 120 Y N 0.571 120.813 120.300 -0.096 0.000 2.263 120 Y HA 0.030 4.580 4.550 0.000 0.000 0.292 120 Y C 2.763 178.740 175.900 0.127 0.000 1.130 120 Y CA 1.002 59.107 58.100 0.009 0.000 1.179 120 Y CB -0.620 37.693 38.460 -0.245 0.000 0.998 120 Y HN 0.396 nan 8.280 nan 0.000 0.532 121 H N -0.353 118.925 119.070 0.346 0.000 2.357 121 H HA -0.087 4.469 4.556 0.000 0.000 0.301 121 H C 1.787 177.129 175.328 0.025 0.000 1.082 121 H CA 1.675 57.847 56.048 0.205 0.000 1.342 121 H CB -0.114 29.721 29.762 0.122 0.000 1.389 121 H HN 0.479 nan 8.280 nan 0.000 0.511 122 Q N -0.618 119.219 119.800 0.062 0.000 2.159 122 Q HA 0.012 4.352 4.340 0.000 0.000 0.194 122 Q C 2.256 178.056 176.000 -0.334 0.000 0.968 122 Q CA 1.105 56.835 55.803 -0.121 0.000 0.837 122 Q CB 0.346 29.044 28.738 -0.066 0.000 0.920 122 Q HN 0.243 nan 8.270 nan 0.000 0.485 123 T N -0.287 114.146 114.554 -0.202 0.000 2.812 123 T HA -0.110 4.240 4.350 0.000 0.000 0.264 123 T C 0.747 175.197 174.700 -0.416 0.000 1.042 123 T CA 1.016 62.946 62.100 -0.285 0.000 1.140 123 T CB -0.171 68.597 68.868 -0.167 0.000 0.870 123 T HN 0.353 nan 8.240 nan 0.000 0.445 124 W N 0.643 121.916 121.300 -0.044 0.000 3.278 124 W HA 0.292 4.952 4.660 0.000 0.000 0.308 124 W C 0.365 177.029 176.519 0.241 0.000 1.253 124 W CA -0.430 57.010 57.345 0.159 0.000 1.759 124 W CB -0.081 29.509 29.460 0.216 0.000 1.093 124 W HN 0.374 nan 8.180 nan 0.000 0.648 125 H N -0.715 118.529 119.070 0.289 0.000 2.862 125 H HA -0.158 4.398 4.556 0.000 0.000 0.290 125 H C -0.253 175.247 175.328 0.286 0.000 1.211 125 H CA 0.951 57.139 56.048 0.233 0.000 1.140 125 H CB -2.079 27.770 29.762 0.144 0.000 1.341 125 H HN 0.139 nan 8.280 nan 0.000 0.392 126 L N 0.635 122.122 121.223 0.441 0.000 2.275 126 L HA 0.305 4.646 4.340 0.000 0.000 0.288 126 L C 1.799 178.956 176.870 0.477 0.000 1.046 126 L CA -0.183 54.929 54.840 0.454 0.000 0.805 126 L CB 1.754 44.123 42.059 0.517 0.000 1.193 126 L HN 0.055 nan 8.230 nan 0.000 0.426 127 R N 2.284 122.968 120.500 0.307 0.000 2.075 127 R HA 0.040 4.380 4.340 0.000 0.000 0.226 127 R C -0.041 176.246 176.300 -0.021 0.000 1.114 127 R CA 1.005 57.207 56.100 0.170 0.000 0.972 127 R CB 0.534 30.881 30.300 0.079 0.000 0.869 127 R HN 0.868 nan 8.270 nan 0.000 0.437 128 E N -3.698 116.458 120.200 -0.072 0.000 2.403 128 E HA 0.183 4.533 4.350 0.000 0.000 0.280 128 E C -0.528 176.104 176.600 0.053 0.000 1.101 128 E CA -0.072 56.144 56.400 -0.307 0.000 0.856 128 E CB 0.530 30.128 29.700 -0.170 0.000 1.303 128 E HN -0.040 nan 8.360 nan 0.000 0.441 129 A N 1.313 124.198 122.820 0.109 0.000 1.933 129 A HA -0.193 4.127 4.320 0.000 0.000 0.218 129 A C 2.153 179.895 177.584 0.264 0.000 1.175 129 A CA 2.499 54.706 52.037 0.283 0.000 0.628 129 A CB -0.985 18.023 19.000 0.014 0.000 0.814 129 A HN 0.786 nan 8.150 nan 0.000 0.444 130 S N -0.651 115.127 115.700 0.131 0.000 2.469 130 S HA 0.055 4.525 4.470 0.000 0.000 0.238 130 S C 1.681 176.347 174.600 0.110 0.000 0.998 130 S CA 1.137 59.403 58.200 0.110 0.000 0.957 130 S CB -0.701 62.530 63.200 0.050 0.000 0.764 130 S HN 0.677 nan 8.310 nan 0.000 0.514 131 G N 0.647 109.523 108.800 0.125 0.000 2.985 131 G HA2 0.414 4.374 3.960 0.000 0.000 0.209 131 G HA3 0.414 4.374 3.960 0.000 0.000 0.209 131 G C 0.256 175.236 174.900 0.133 0.000 1.165 131 G CA -0.247 44.924 45.100 0.118 0.000 0.776 131 G HN 0.473 nan 8.290 nan 0.000 0.541 132 L N 0.182 121.503 121.223 0.162 0.000 2.319 132 L HA 0.571 4.911 4.340 0.000 0.000 0.267 132 L C -0.491 176.398 176.870 0.031 0.000 1.011 132 L CA -1.088 53.823 54.840 0.119 0.000 0.818 132 L CB 2.376 44.544 42.059 0.180 0.000 1.316 132 L HN -0.140 nan 8.230 nan 0.000 0.432 133 I N 3.146 123.692 120.570 -0.040 0.000 2.388 133 I HA 0.261 4.431 4.170 0.000 0.000 0.281 133 I C -1.967 174.022 176.117 -0.214 0.000 1.046 133 I CA -1.641 59.598 61.300 -0.102 0.000 1.187 133 I CB 1.047 39.017 38.000 -0.050 0.000 1.351 133 I HN 0.359 nan 8.210 nan 0.000 0.472 134 P HA 0.156 nan 4.420 nan 0.000 0.271 134 P C 0.324 177.459 177.300 -0.274 0.000 1.218 134 P CA -0.026 62.746 63.100 -0.546 0.000 0.780 134 P CB 0.919 31.949 31.700 -1.117 0.000 0.901 135 G N 1.112 109.796 108.800 -0.193 0.000 2.667 135 G HA2 0.110 4.070 3.960 0.000 0.000 0.250 135 G HA3 0.110 4.070 3.960 0.000 0.000 0.250 135 G C 1.024 175.863 174.900 -0.101 0.000 1.212 135 G CA -0.214 44.817 45.100 -0.115 0.000 0.874 135 G HN 0.467 nan 8.290 nan 0.000 0.561 136 T N 0.354 114.872 114.554 -0.060 0.000 2.684 136 T HA -0.129 4.221 4.350 0.000 0.000 0.267 136 T C 1.915 176.603 174.700 -0.019 0.000 1.036 136 T CA 1.795 63.873 62.100 -0.036 0.000 1.148 136 T CB -0.205 68.655 68.868 -0.015 0.000 0.863 136 T HN 0.516 nan 8.240 nan 0.000 0.436 137 D N 0.603 120.998 120.400 -0.008 0.000 2.097 137 D HA -0.020 4.620 4.640 0.000 0.000 0.197 137 D C 2.081 178.384 176.300 0.005 0.000 0.984 137 D CA 0.706 54.721 54.000 0.026 0.000 0.826 137 D CB -0.360 40.460 40.800 0.033 0.000 0.973 137 D HN 0.260 nan 8.370 nan 0.000 0.460 138 I N 0.890 121.461 120.570 0.002 0.000 2.315 138 I HA -0.244 3.926 4.170 0.000 0.000 0.248 138 I C 2.111 178.286 176.117 0.097 0.000 1.117 138 I CA 1.205 62.546 61.300 0.069 0.000 1.404 138 I CB -0.000 38.017 38.000 0.028 0.000 1.071 138 I HN -0.202 nan 8.210 nan 0.000 0.419 139 K N 0.936 121.332 120.400 -0.007 0.000 2.009 139 K HA -0.227 4.093 4.320 0.000 0.000 0.210 139 K C 1.713 178.326 176.600 0.021 0.000 1.049 139 K CA 2.196 58.503 56.287 0.034 0.000 0.929 139 K CB -0.568 31.902 32.500 -0.050 0.000 0.714 139 K HN 0.290 nan 8.250 nan 0.000 0.440 140 D N -0.823 119.538 120.400 -0.065 0.000 2.123 140 D HA -0.175 4.465 4.640 0.000 0.000 0.196 140 D C 1.724 177.778 176.300 -0.411 0.000 0.992 140 D CA 0.995 54.892 54.000 -0.170 0.000 0.833 140 D CB -0.395 40.323 40.800 -0.137 0.000 0.954 140 D HN 0.240 nan 8.370 nan 0.000 0.455 141 Y N 1.559 121.414 120.300 -0.742 0.000 2.163 141 Y HA -0.081 4.469 4.550 0.000 0.000 0.288 141 Y C 2.225 178.056 175.900 -0.115 0.000 1.136 141 Y CA 1.145 58.836 58.100 -0.682 0.000 1.147 141 Y CB -0.852 37.404 38.460 -0.340 0.000 0.987 141 Y HN -0.055 nan 8.280 nan 0.000 0.509 142 A N 0.082 122.932 122.820 0.050 0.000 1.902 142 A HA -0.183 4.137 4.320 0.000 0.000 0.217 142 A C 1.997 179.548 177.584 -0.055 0.000 1.181 142 A CA 1.892 53.879 52.037 -0.084 0.000 0.623 142 A CB -0.802 18.180 19.000 -0.031 0.000 0.818 142 A HN 0.448 nan 8.150 nan 0.000 0.443 143 D N -1.751 118.660 120.400 0.018 0.000 2.144 143 D HA -0.158 4.482 4.640 0.000 0.000 0.199 143 D C 1.638 177.999 176.300 0.102 0.000 0.984 143 D CA 1.446 55.469 54.000 0.038 0.000 0.834 143 D CB -0.393 40.436 40.800 0.048 0.000 0.955 143 D HN 0.596 nan 8.370 nan 0.000 0.465 144 Y N 1.726 122.044 120.300 0.029 0.000 2.200 144 Y HA -0.130 4.420 4.550 0.000 0.000 0.290 144 Y C 2.026 178.012 175.900 0.144 0.000 1.137 144 Y CA 1.517 59.711 58.100 0.156 0.000 1.163 144 Y CB -0.048 38.559 38.460 0.245 0.000 0.988 144 Y HN -0.014 nan 8.280 nan 0.000 0.518 145 E N -0.213 119.997 120.200 0.016 0.000 2.077 145 E HA -0.207 4.143 4.350 0.000 0.000 0.193 145 E C 2.347 178.790 176.600 -0.262 0.000 0.989 145 E CA 0.974 57.264 56.400 -0.183 0.000 0.800 145 E CB -0.318 29.229 29.700 -0.257 0.000 0.746 145 E HN 0.554 nan 8.360 nan 0.000 0.452 146 A N 0.944 123.648 122.820 -0.193 0.000 1.933 146 A HA -0.217 4.103 4.320 0.000 0.000 0.218 146 A C 2.052 179.555 177.584 -0.135 0.000 1.175 146 A CA 1.411 53.339 52.037 -0.182 0.000 0.628 146 A CB -0.716 18.206 19.000 -0.129 0.000 0.814 146 A HN 0.434 nan 8.150 nan 0.000 0.444 147 Y N 0.762 120.938 120.300 -0.208 0.000 2.145 147 Y HA -0.168 4.382 4.550 0.000 0.000 0.286 147 Y C 2.215 177.968 175.900 -0.245 0.000 1.145 147 Y CA 1.849 59.830 58.100 -0.197 0.000 1.148 147 Y CB -0.618 37.737 38.460 -0.174 0.000 0.981 147 Y HN 0.042 nan 8.280 nan 0.000 0.507 148 V N 0.954 120.492 119.914 -0.628 0.000 2.295 148 V HA -0.328 3.792 4.120 0.000 0.000 0.246 148 V C 2.778 178.606 176.094 -0.443 0.000 1.049 148 V CA 1.957 63.870 62.300 -0.646 0.000 1.024 148 V CB -1.693 29.841 31.823 -0.481 0.000 0.648 148 V HN 0.593 nan 8.190 nan 0.000 0.447 149 A N 0.232 122.819 122.820 -0.387 0.000 1.902 149 A HA -0.081 4.239 4.320 0.000 0.000 0.217 149 A C 2.291 179.702 177.584 -0.288 0.000 1.181 149 A CA 2.043 53.859 52.037 -0.369 0.000 0.623 149 A CB -0.916 17.842 19.000 -0.404 0.000 0.818 149 A HN 0.566 nan 8.150 nan 0.000 0.443 150 G N -2.380 106.270 108.800 -0.251 0.000 2.887 150 G HA2 0.255 4.215 3.960 0.000 0.000 0.211 150 G HA3 0.255 4.215 3.960 0.000 0.000 0.211 150 G C 1.223 176.029 174.900 -0.156 0.000 1.152 150 G CA 1.031 46.028 45.100 -0.172 0.000 0.769 150 G HN 0.481 nan 8.290 nan 0.000 0.541 151 S N -0.605 114.947 115.700 -0.247 0.000 2.589 151 S HA 0.405 4.875 4.470 0.000 0.000 0.235 151 S C 0.459 174.921 174.600 -0.230 0.000 1.051 151 S CA -0.348 57.723 58.200 -0.215 0.000 0.978 151 S CB 0.485 63.567 63.200 -0.196 0.000 0.929 151 S HN 0.101 nan 8.310 nan 0.000 0.523 152 L N 1.221 122.274 121.223 -0.283 0.000 2.313 152 L HA 0.755 5.095 4.340 0.000 0.000 0.268 152 L C 0.335 177.214 176.870 0.016 0.000 1.010 152 L CA -1.274 53.481 54.840 -0.141 0.000 0.814 152 L CB 0.846 42.767 42.059 -0.230 0.000 1.304 152 L HN 0.090 nan 8.230 nan 0.000 0.441 153 A N 0.646 123.571 122.820 0.174 0.000 2.520 153 A HA 0.120 4.440 4.320 0.000 0.000 0.235 153 A C 1.296 178.919 177.584 0.065 0.000 1.065 153 A CA 0.124 52.229 52.037 0.113 0.000 0.764 153 A CB 0.225 19.286 19.000 0.102 0.000 1.002 153 A HN 0.843 nan 8.150 nan 0.000 0.502 154 S N 2.134 117.846 115.700 0.020 0.000 2.365 154 S HA -0.129 4.341 4.470 0.000 0.000 0.225 154 S C -0.594 174.060 174.600 0.091 0.000 1.039 154 S CA 2.222 60.474 58.200 0.087 0.000 1.033 154 S CB -1.166 62.107 63.200 0.121 0.000 0.887 154 S HN 0.768 nan 8.310 nan 0.000 0.447 155 P HA -0.005 nan 4.420 nan 0.000 0.222 155 P C 0.115 177.373 177.300 -0.071 0.000 1.147 155 P CA 0.734 63.746 63.100 -0.146 0.000 0.790 155 P CB -0.082 31.466 31.700 -0.253 0.000 0.780 159 V N 1.109 121.191 119.914 0.280 0.000 2.270 159 V HA -0.081 4.039 4.120 0.000 0.000 0.245 159 V C 1.629 177.941 176.094 0.364 0.000 1.043 159 V CA 2.240 64.753 62.300 0.355 0.000 1.014 159 V CB -0.474 31.571 31.823 0.370 0.000 0.645 159 V HN 0.495 nan 8.190 nan 0.000 0.447 163 P HA -0.192 nan 4.420 nan 0.000 0.215 163 P C 1.711 179.224 177.300 0.354 0.000 1.157 163 P CA 2.277 65.478 63.100 0.168 0.000 0.874 163 P CB -0.201 31.453 31.700 -0.076 0.000 0.790 164 C N -0.924 118.574 119.300 0.331 0.000 2.432 164 C HA -0.007 4.453 4.460 0.000 0.000 0.280 164 C C 2.231 177.325 174.990 0.174 0.000 1.353 164 C CA 0.443 59.618 59.018 0.261 0.000 1.766 164 C CB -1.722 26.111 27.740 0.154 0.000 1.924 164 C HN 0.211 nan 8.230 nan 0.000 0.509 165 E N -0.862 119.494 120.200 0.259 0.000 2.158 165 E HA -0.098 4.252 4.350 0.000 0.000 0.191 165 E C 1.623 178.402 176.600 0.299 0.000 0.982 165 E CA 1.168 57.734 56.400 0.275 0.000 0.823 165 E CB -0.253 29.638 29.700 0.319 0.000 0.766 165 E HN 0.883 nan 8.360 nan 0.000 0.468 166 Y N 0.564 120.992 120.300 0.214 0.000 2.522 166 Y HA 0.043 4.593 4.550 0.000 0.000 0.277 166 Y C 1.997 178.007 175.900 0.183 0.000 1.104 166 Y CA 0.100 58.271 58.100 0.119 0.000 1.260 166 Y CB 0.131 38.576 38.460 -0.025 0.000 1.151 166 Y HN -0.047 nan 8.280 nan 0.000 0.539 167 L N -0.693 120.758 121.223 0.379 0.000 2.046 167 L HA -0.139 4.201 4.340 0.000 0.000 0.208 167 L C 1.597 178.778 176.870 0.518 0.000 1.077 167 L CA 1.957 57.086 54.840 0.481 0.000 0.747 167 L CB -0.827 41.602 42.059 0.617 0.000 0.896 167 L HN 0.271 nan 8.230 nan 0.000 0.432 168 W N 0.235 121.691 121.300 0.260 0.000 2.379 168 W HA -0.010 4.650 4.660 0.000 0.000 0.307 168 W C -0.179 176.441 176.519 0.168 0.000 1.200 168 W CA 1.137 58.669 57.345 0.312 0.000 1.297 168 W CB -2.354 27.281 29.460 0.292 0.000 1.140 168 W HN 0.190 nan 8.180 nan 0.000 0.507 169 P HA -0.221 nan 4.420 nan 0.000 0.216 169 P C 1.361 178.689 177.300 0.047 0.000 1.150 169 P CA 1.927 65.075 63.100 0.079 0.000 0.837 169 P CB -0.402 31.274 31.700 -0.040 0.000 0.786 170 W N 0.322 121.471 121.300 -0.253 0.000 2.358 170 W HA -0.175 4.485 4.660 0.000 0.000 0.303 170 W C 1.846 178.382 176.519 0.028 0.000 1.208 170 W CA 1.273 58.493 57.345 -0.208 0.000 1.274 170 W CB -0.603 28.622 29.460 -0.392 0.000 1.138 170 W HN -0.237 nan 8.180 nan 0.000 0.515 171 I N 0.947 121.655 120.570 0.230 0.000 2.179 171 I HA -0.272 3.899 4.170 0.000 0.000 0.242 171 I C 2.550 178.660 176.117 -0.011 0.000 1.088 171 I CA 1.794 63.052 61.300 -0.070 0.000 1.357 171 I CB -2.066 35.702 38.000 -0.387 0.000 1.051 171 I HN 0.135 nan 8.210 nan 0.000 0.409 172 A N 1.270 124.228 122.820 0.231 0.000 1.908 172 A HA -0.218 4.102 4.320 0.000 0.000 0.218 172 A C 2.065 179.710 177.584 0.102 0.000 1.181 172 A CA 1.901 54.110 52.037 0.286 0.000 0.627 172 A CB -0.708 18.437 19.000 0.242 0.000 0.818 172 A HN 0.444 nan 8.150 nan 0.000 0.445 173 N N -1.170 117.537 118.700 0.012 0.000 2.244 173 N HA -0.110 4.630 4.740 0.000 0.000 0.183 173 N C 1.406 176.851 175.510 -0.108 0.000 1.016 173 N CA 1.330 54.352 53.050 -0.046 0.000 0.866 173 N CB -0.569 37.882 38.487 -0.059 0.000 0.980 173 N HN 0.557 nan 8.380 nan 0.000 0.430 174 F N 1.513 121.259 119.950 -0.339 0.000 2.113 174 F HA 0.018 4.545 4.527 0.000 0.000 0.297 174 F C 1.917 177.654 175.800 -0.106 0.000 1.103 174 F CA 1.081 58.873 58.000 -0.347 0.000 1.248 174 F CB -0.157 38.450 39.000 -0.654 0.000 0.999 174 F HN -0.085 nan 8.300 nan 0.000 0.475 175 L N -0.229 121.088 121.223 0.156 0.000 2.492 175 L HA -0.080 4.260 4.340 0.000 0.000 0.223 175 L C 2.005 178.944 176.870 0.114 0.000 1.132 175 L CA 0.588 55.540 54.840 0.187 0.000 0.850 175 L CB -0.785 41.340 42.059 0.109 0.000 0.966 175 L HN 0.150 nan 8.230 nan 0.000 0.454 176 D N 1.312 121.739 120.400 0.044 0.000 2.160 176 D HA -0.220 4.420 4.640 0.000 0.000 0.189 176 D C 1.977 178.259 176.300 -0.031 0.000 1.003 176 D CA 1.891 55.898 54.000 0.013 0.000 0.846 176 D CB -0.070 40.721 40.800 -0.016 0.000 0.949 176 D HN 0.263 nan 8.370 nan 0.000 0.446 177 G N -2.231 106.503 108.800 -0.110 0.000 2.776 177 G HA2 -0.169 3.791 3.960 0.000 0.000 0.209 177 G HA3 -0.169 3.791 3.960 0.000 0.000 0.209 177 G C 0.858 175.555 174.900 -0.338 0.000 1.145 177 G CA 0.197 45.160 45.100 -0.229 0.000 0.791 177 G HN 0.343 nan 8.290 nan 0.000 0.530 178 Y N 0.059 120.301 120.300 -0.097 0.000 2.467 178 Y HA 0.249 4.799 4.550 0.000 0.000 0.250 178 Y C 0.710 176.588 175.900 -0.037 0.000 1.155 178 Y CA 0.009 58.073 58.100 -0.060 0.000 1.249 178 Y CB 0.937 39.375 38.460 -0.036 0.000 1.146 178 Y HN -0.043 nan 8.280 nan 0.000 0.524 179 T N 2.968 117.565 114.554 0.073 0.000 2.893 179 T HA 0.310 4.660 4.350 0.000 0.000 0.324 179 T C -2.726 171.982 174.700 0.013 0.000 1.082 179 T CA -1.713 60.414 62.100 0.045 0.000 0.983 179 T CB 1.161 70.057 68.868 0.047 0.000 1.005 179 T HN -0.221 nan 8.240 nan 0.000 0.475 180 P HA 0.058 nan 4.420 nan 0.000 0.266 180 P C 1.366 178.666 177.300 -0.001 0.000 1.195 180 P CA -0.096 63.002 63.100 -0.004 0.000 0.768 180 P CB 0.441 32.140 31.700 -0.002 0.000 0.838 181 T N -1.367 113.186 114.554 -0.002 0.000 2.929 181 T HA -0.172 4.178 4.350 0.000 0.000 0.271 181 T C 1.023 175.728 174.700 0.007 0.000 1.085 181 T CA 1.274 63.377 62.100 0.005 0.000 1.125 181 T CB -0.801 68.071 68.868 0.006 0.000 0.874 181 T HN 0.469 nan 8.240 nan 0.000 0.494 182 N N 1.843 120.545 118.700 0.004 0.000 2.268 182 N HA 0.073 4.813 4.740 0.000 0.000 0.204 182 N C 0.193 175.704 175.510 0.000 0.000 1.124 182 N CA -0.069 52.983 53.050 0.004 0.000 0.838 182 N CB -0.117 38.371 38.487 0.002 0.000 0.994 182 N HN 0.591 nan 8.380 nan 0.000 0.489 183 S N -0.672 115.027 115.700 -0.000 0.000 2.672 183 S HA 0.297 4.768 4.470 0.000 0.000 0.276 183 S C 1.017 175.607 174.600 -0.016 0.000 1.207 183 S CA -0.868 57.332 58.200 -0.001 0.000 1.002 183 S CB 1.213 64.419 63.200 0.009 0.000 0.998 183 S HN 0.082 nan 8.310 nan 0.000 0.542 184 L N 0.264 121.470 121.223 -0.028 0.000 2.141 184 L HA 0.153 4.493 4.340 0.000 0.000 0.209 184 L C 1.068 177.787 176.870 -0.251 0.000 1.094 184 L CA 1.626 56.387 54.840 -0.132 0.000 0.763 184 L CB -0.569 41.379 42.059 -0.184 0.000 0.908 184 L HN 0.836 nan 8.230 nan 0.000 0.437 185 Y N -1.867 118.327 120.300 -0.176 0.000 2.571 185 Y HA 0.167 4.717 4.550 0.000 0.000 0.275 185 Y C 2.057 177.607 175.900 -0.583 0.000 1.179 185 Y CA -0.245 57.544 58.100 -0.518 0.000 1.242 185 Y CB -0.090 38.080 38.460 -0.483 0.000 1.126 185 Y HN 0.076 nan 8.280 nan 0.000 0.524 186 R N 1.281 121.669 120.500 -0.187 0.000 2.127 186 R HA -0.224 4.116 4.340 0.000 0.000 0.238 186 R C 1.732 177.919 176.300 -0.188 0.000 1.134 186 R CA 2.008 58.039 56.100 -0.116 0.000 0.975 186 R CB -1.125 29.159 30.300 -0.027 0.000 0.865 186 R HN 0.462 nan 8.270 nan 0.000 0.447 187 F N -2.223 117.612 119.950 -0.192 0.000 2.192 187 F HA -0.133 4.394 4.527 0.000 0.000 0.301 187 F C 1.875 177.323 175.800 -0.587 0.000 1.079 187 F CA 0.764 58.451 58.000 -0.521 0.000 1.303 187 F CB -1.204 37.278 39.000 -0.864 0.000 1.024 187 F HN 0.056 nan 8.300 nan 0.000 0.494 188 W N 1.543 122.193 121.300 -1.083 0.000 2.338 188 W HA -0.162 4.498 4.660 0.000 0.000 0.304 188 W C 2.192 178.678 176.519 -0.055 0.000 1.212 188 W CA 2.006 59.096 57.345 -0.425 0.000 1.264 188 W CB -0.129 29.134 29.460 -0.329 0.000 1.142 188 W HN -0.016 nan 8.180 nan 0.000 0.512 189 I N 0.545 121.223 120.570 0.179 0.000 2.179 189 I HA -0.255 3.915 4.170 0.000 0.000 0.242 189 I C 2.019 178.193 176.117 0.096 0.000 1.088 189 I CA 1.789 63.200 61.300 0.185 0.000 1.357 189 I CB -1.692 36.387 38.000 0.132 0.000 1.051 189 I HN 0.178 nan 8.210 nan 0.000 0.409 190 E N -0.403 119.844 120.200 0.078 0.000 2.106 190 E HA -0.215 4.135 4.350 0.000 0.000 0.192 190 E C 2.088 178.875 176.600 0.312 0.000 0.984 190 E CA 1.069 57.569 56.400 0.167 0.000 0.806 190 E CB -0.182 29.634 29.700 0.193 0.000 0.750 190 E HN 0.465 nan 8.360 nan 0.000 0.458 191 W N 0.981 122.309 121.300 0.047 0.000 2.518 191 W HA 0.060 4.720 4.660 0.000 0.000 0.273 191 W C 1.615 178.071 176.519 -0.105 0.000 1.247 191 W CA 0.168 57.514 57.345 0.003 0.000 1.288 191 W CB -0.384 29.123 29.460 0.079 0.000 1.107 191 W HN 0.071 nan 8.180 nan 0.000 0.586 192 N N -1.198 117.521 118.700 0.031 0.000 2.273 192 N HA 0.075 4.815 4.740 0.000 0.000 0.192 192 N C 1.099 176.602 175.510 -0.011 0.000 1.132 192 N CA 0.527 53.525 53.050 -0.087 0.000 0.887 192 N CB 0.629 38.865 38.487 -0.418 0.000 1.048 192 N HN -0.046 nan 8.380 nan 0.000 0.490 193 G N -0.512 108.305 108.800 0.028 0.000 2.563 193 G HA2 0.516 4.476 3.960 0.000 0.000 0.283 193 G HA3 0.516 4.476 3.960 0.000 0.000 0.283 193 G C 0.477 175.395 174.900 0.030 0.000 1.309 193 G CA 0.367 45.492 45.100 0.041 0.000 1.022 193 G HN 0.340 nan 8.290 nan 0.000 0.501 194 G N -1.835 106.982 108.800 0.029 0.000 2.587 194 G HA2 0.042 4.002 3.960 0.000 0.000 0.212 194 G HA3 0.042 4.002 3.960 0.000 0.000 0.212 194 G C -0.007 174.905 174.900 0.021 0.000 1.327 194 G CA -0.076 45.042 45.100 0.030 0.000 0.898 194 G HN 1.164 nan 8.290 nan 0.000 0.551 195 T N 3.698 118.267 114.554 0.026 0.000 2.799 195 T HA 0.486 4.836 4.350 0.000 0.000 0.296 195 T C -1.700 172.951 174.700 -0.083 0.000 0.947 195 T CA 0.243 62.357 62.100 0.024 0.000 1.141 195 T CB 1.366 70.281 68.868 0.079 0.000 0.891 195 T HN 0.546 nan 8.240 nan 0.000 0.533 196 P HA 0.195 nan 4.420 nan 0.000 0.225 196 P C 0.569 177.606 177.300 -0.437 0.000 1.813 196 P CA -0.315 62.602 63.100 -0.306 0.000 1.013 196 P CB 0.017 31.559 31.700 -0.264 0.000 1.961 197 N N 1.223 119.812 118.700 -0.185 0.000 2.166 197 N HA -0.121 4.619 4.740 0.000 0.000 0.186 197 N C 2.046 177.563 175.510 0.012 0.000 1.019 197 N CA 1.648 54.672 53.050 -0.043 0.000 0.856 197 N CB -0.476 38.024 38.487 0.021 0.000 0.993 197 N HN 0.353 nan 8.380 nan 0.000 0.426 198 G N 1.013 109.819 108.800 0.011 0.000 2.421 198 G HA2 -0.178 3.782 3.960 0.000 0.000 0.216 198 G HA3 -0.178 3.782 3.960 0.000 0.000 0.216 198 G C 1.714 176.711 174.900 0.162 0.000 1.171 198 G CA 1.140 46.296 45.100 0.094 0.000 0.775 198 G HN 0.422 nan 8.290 nan 0.000 0.543 199 A N 0.096 123.002 122.820 0.142 0.000 1.877 199 A HA 0.011 4.331 4.320 0.000 0.000 0.216 199 A C 2.278 179.972 177.584 0.183 0.000 1.186 199 A CA 1.624 53.821 52.037 0.266 0.000 0.620 199 A CB -0.657 18.580 19.000 0.395 0.000 0.822 199 A HN 0.348 nan 8.150 nan 0.000 0.443 200 Y N 0.138 120.386 120.300 -0.087 0.000 2.128 200 Y HA -0.121 4.429 4.550 0.000 0.000 0.284 200 Y C 1.831 177.616 175.900 -0.190 0.000 1.154 200 Y CA 0.585 58.475 58.100 -0.349 0.000 1.149 200 Y CB -1.198 37.134 38.460 -0.213 0.000 0.976 200 Y HN 0.513 nan 8.280 nan 0.000 0.505 207 E N 0.575 120.787 120.200 0.020 0.000 2.160 207 E HA -0.216 4.134 4.350 0.000 0.000 0.195 207 E C 1.772 178.350 176.600 -0.038 0.000 0.991 207 E CA 2.105 58.504 56.400 -0.001 0.000 0.810 207 E CB -0.076 29.612 29.700 -0.019 0.000 0.742 207 E HN 0.699 nan 8.360 nan 0.000 0.466 208 Q N -1.501 118.259 119.800 -0.068 0.000 2.364 208 Q HA -0.116 4.224 4.340 0.000 0.000 0.207 208 Q C 0.600 176.335 176.000 -0.441 0.000 0.970 208 Q CA 0.918 56.577 55.803 -0.240 0.000 0.888 208 Q CB 0.069 28.629 28.738 -0.297 0.000 0.951 208 Q HN 0.447 nan 8.270 nan 0.000 0.469 209 Y N -1.277 118.968 120.300 -0.093 0.000 2.612 209 Y HA 0.217 4.767 4.550 0.000 0.000 0.250 209 Y C 1.749 177.596 175.900 -0.088 0.000 1.175 209 Y CA -0.528 57.516 58.100 -0.094 0.000 1.205 209 Y CB 0.343 38.734 38.460 -0.115 0.000 1.201 209 Y HN -0.038 nan 8.280 nan 0.000 0.532 210 R N 1.503 122.018 120.500 0.025 0.000 2.103 210 R HA -0.190 4.150 4.340 0.000 0.000 0.242 210 R C 1.587 177.887 176.300 -0.001 0.000 1.142 210 R CA 2.347 58.453 56.100 0.009 0.000 0.960 210 R CB -0.252 30.050 30.300 0.003 0.000 0.858 210 R HN 0.427 nan 8.270 nan 0.000 0.439 211 D N -0.139 120.252 120.400 -0.015 0.000 2.350 211 D HA -0.148 4.492 4.640 0.000 0.000 0.216 211 D C 0.678 176.976 176.300 -0.002 0.000 0.968 211 D CA 0.802 54.795 54.000 -0.012 0.000 0.894 211 D CB -0.026 40.756 40.800 -0.029 0.000 0.909 211 D HN 0.187 nan 8.370 nan 0.000 0.520 212 K N 0.544 120.947 120.400 0.005 0.000 2.404 212 K HA 0.242 4.562 4.320 0.000 0.000 0.194 212 K C 1.091 177.676 176.600 -0.026 0.000 1.023 212 K CA -0.076 56.219 56.287 0.013 0.000 1.094 212 K CB 0.957 33.496 32.500 0.066 0.000 0.841 212 K HN 0.509 nan 8.250 nan 0.000 0.523 213 I N -2.856 117.687 120.570 -0.044 0.000 3.145 213 I HA 0.411 4.581 4.170 0.000 0.000 0.313 213 I C -0.831 175.325 176.117 0.066 0.000 1.122 213 I CA -1.189 60.071 61.300 -0.066 0.000 0.987 213 I CB 1.878 39.665 38.000 -0.356 0.000 1.236 213 I HN -0.328 nan 8.210 nan 0.000 0.453 214 D N 2.110 122.628 120.400 0.197 0.000 2.316 214 D HA 0.163 4.803 4.640 0.000 0.000 0.245 214 D C 0.615 177.035 176.300 0.199 0.000 1.171 214 D CA 0.110 54.219 54.000 0.183 0.000 0.856 214 D CB 1.355 42.267 40.800 0.186 0.000 1.090 214 D HN 0.619 nan 8.370 nan 0.000 0.476 215 E N 2.150 122.423 120.200 0.123 0.000 2.150 215 E HA -0.142 4.208 4.350 0.000 0.000 0.193 215 E C 0.679 177.341 176.600 0.103 0.000 0.985 215 E CA 0.723 57.188 56.400 0.107 0.000 0.814 215 E CB 0.323 30.061 29.700 0.063 0.000 0.752 215 E HN 0.534 nan 8.360 nan 0.000 0.466 216 D N 0.751 121.203 120.400 0.087 0.000 2.117 216 D HA -0.159 4.481 4.640 0.000 0.000 0.197 216 D C 1.841 178.188 176.300 0.078 0.000 0.987 216 D CA 1.070 55.111 54.000 0.068 0.000 0.829 216 D CB -0.076 40.755 40.800 0.051 0.000 0.961 216 D HN -0.049 nan 8.370 nan 0.000 0.460 217 K N 1.134 121.592 120.400 0.096 0.000 2.057 217 K HA 0.017 4.337 4.320 0.000 0.000 0.206 217 K C 1.810 178.463 176.600 0.089 0.000 1.050 217 K CA 1.344 57.657 56.287 0.045 0.000 0.935 217 K CB -0.490 31.991 32.500 -0.031 0.000 0.715 217 K HN 0.010 nan 8.250 nan 0.000 0.439 218 A N 0.135 123.100 122.820 0.242 0.000 1.902 218 A HA -0.109 4.211 4.320 0.000 0.000 0.217 218 A C 2.323 180.034 177.584 0.212 0.000 1.181 218 A CA 1.853 54.069 52.037 0.297 0.000 0.623 218 A CB -0.840 18.334 19.000 0.290 0.000 0.818 218 A HN 0.122 nan 8.150 nan 0.000 0.443 219 V N 0.317 120.313 119.914 0.136 0.000 2.287 219 V HA -0.299 3.821 4.120 0.000 0.000 0.248 219 V C 2.598 178.779 176.094 0.145 0.000 1.053 219 V CA 2.392 64.757 62.300 0.108 0.000 1.027 219 V CB -0.716 31.138 31.823 0.050 0.000 0.646 219 V HN 0.811 nan 8.190 nan 0.000 0.447 220 E N 0.034 120.300 120.200 0.110 0.000 2.085 220 E HA -0.240 4.110 4.350 0.000 0.000 0.194 220 E C 2.205 178.889 176.600 0.141 0.000 0.994 220 E CA 1.898 58.352 56.400 0.091 0.000 0.801 220 E CB -0.176 29.561 29.700 0.061 0.000 0.743 220 E HN 0.625 nan 8.360 nan 0.000 0.453 221 I N 0.177 120.870 120.570 0.205 0.000 2.202 221 I HA -0.220 3.950 4.170 0.000 0.000 0.242 221 I C 2.365 178.682 176.117 0.333 0.000 1.091 221 I CA 0.954 62.446 61.300 0.320 0.000 1.368 221 I CB -0.329 37.821 38.000 0.251 0.000 1.058 221 I HN 0.154 nan 8.210 nan 0.000 0.410 222 F N 2.131 122.178 119.950 0.161 0.000 2.102 222 F HA -0.253 4.274 4.527 0.000 0.000 0.298 222 F C 2.328 178.174 175.800 0.077 0.000 1.105 222 F CA 1.748 59.831 58.000 0.139 0.000 1.239 222 F CB -0.321 38.741 39.000 0.102 0.000 0.991 222 F HN 0.074 nan 8.300 nan 0.000 0.474 223 N N -0.245 118.601 118.700 0.243 0.000 2.166 223 N HA -0.137 4.603 4.740 0.000 0.000 0.186 223 N C 1.809 177.253 175.510 -0.110 0.000 1.019 223 N CA 1.869 54.954 53.050 0.058 0.000 0.856 223 N CB -0.942 37.572 38.487 0.046 0.000 0.993 223 N HN 0.285 nan 8.380 nan 0.000 0.426 224 T N 1.168 115.649 114.554 -0.122 0.000 2.708 224 T HA -0.023 4.327 4.350 0.000 0.000 0.266 224 T C 1.154 175.650 174.700 -0.341 0.000 1.037 224 T CA 1.149 63.046 62.100 -0.340 0.000 1.146 224 T CB -0.373 68.213 68.868 -0.469 0.000 0.865 224 T HN 0.374 nan 8.240 nan 0.000 0.435 228 Y N 2.854 122.903 120.300 -0.418 0.000 2.181 228 Y HA 0.059 4.609 4.550 0.000 0.000 0.288 228 Y C 2.301 177.920 175.900 -0.468 0.000 1.146 228 Y CA 1.262 59.025 58.100 -0.561 0.000 1.164 228 Y CB -0.132 37.692 38.460 -1.059 0.000 0.982 228 Y HN 0.055 nan 8.280 nan 0.000 0.515 229 E N -0.189 119.861 120.200 -0.249 0.000 2.058 229 E HA -0.229 4.121 4.350 0.000 0.000 0.194 229 E C 2.274 178.948 176.600 0.123 0.000 0.997 229 E CA 1.263 57.687 56.400 0.040 0.000 0.801 229 E CB -0.687 29.157 29.700 0.239 0.000 0.746 229 E HN 0.373 nan 8.360 nan 0.000 0.450 230 L N 1.631 122.893 121.223 0.064 0.000 2.017 230 L HA -0.163 4.177 4.340 0.000 0.000 0.208 230 L C 2.085 178.982 176.870 0.044 0.000 1.073 230 L CA 1.878 56.766 54.840 0.080 0.000 0.745 230 L CB -0.313 41.743 42.059 -0.006 0.000 0.894 230 L HN -0.073 nan 8.230 nan 0.000 0.432 231 K N -1.111 119.279 120.400 -0.016 0.000 2.063 231 K HA -0.152 4.168 4.320 0.000 0.000 0.208 231 K C 1.949 178.540 176.600 -0.015 0.000 1.048 231 K CA 1.709 57.989 56.287 -0.010 0.000 0.928 231 K CB -0.389 32.117 32.500 0.010 0.000 0.713 231 K HN 0.258 nan 8.250 nan 0.000 0.442 232 V N 0.710 120.594 119.914 -0.050 0.000 2.295 232 V HA -0.236 3.884 4.120 0.000 0.000 0.246 232 V C 1.992 177.942 176.094 -0.240 0.000 1.049 232 V CA 1.748 63.954 62.300 -0.158 0.000 1.024 232 V CB -0.500 31.185 31.823 -0.230 0.000 0.648 232 V HN 0.165 nan 8.190 nan 0.000 0.447 233 F N 0.696 120.571 119.950 -0.125 0.000 2.186 233 F HA -0.133 4.394 4.527 0.000 0.000 0.299 233 F C 2.586 178.299 175.800 -0.146 0.000 1.090 233 F CA 1.784 59.639 58.000 -0.241 0.000 1.307 233 F CB -1.264 37.604 39.000 -0.219 0.000 1.019 233 F HN 0.092 nan 8.300 nan 0.000 0.489 234 T N -0.751 113.857 114.554 0.089 0.000 2.708 234 T HA -0.188 4.162 4.350 0.000 0.000 0.266 234 T C 2.194 176.903 174.700 0.015 0.000 1.037 234 T CA 1.807 63.932 62.100 0.043 0.000 1.146 234 T CB -0.602 68.279 68.868 0.022 0.000 0.865 234 T HN 0.370 nan 8.240 nan 0.000 0.435 235 S N 1.795 117.490 115.700 -0.008 0.000 2.489 235 S HA -0.042 4.428 4.470 0.000 0.000 0.228 235 S C 2.215 176.806 174.600 -0.015 0.000 0.995 235 S CA 0.901 59.092 58.200 -0.015 0.000 0.934 235 S CB -0.551 62.635 63.200 -0.023 0.000 0.771 235 S HN 0.590 nan 8.310 nan 0.000 0.522 236 S N 2.301 117.986 115.700 -0.025 0.000 2.419 236 S HA -0.129 4.341 4.470 0.000 0.000 0.233 236 S C 1.788 176.421 174.600 0.055 0.000 1.016 236 S CA 1.385 59.580 58.200 -0.009 0.000 0.974 236 S CB -1.375 61.792 63.200 -0.056 0.000 0.786 236 S HN 0.786 nan 8.310 nan 0.000 0.492 237 T N -0.984 113.603 114.554 0.056 0.000 3.069 237 T HA 0.445 4.795 4.350 0.000 0.000 0.252 237 T C 0.424 175.137 174.700 0.022 0.000 1.053 237 T CA -0.428 61.700 62.100 0.045 0.000 0.964 237 T CB -0.526 68.359 68.868 0.029 0.000 1.005 237 T HN 0.409 nan 8.240 nan 0.000 0.532 238 I N 2.688 123.268 120.570 0.016 0.000 2.282 238 I HA 0.380 4.550 4.170 0.000 0.000 0.290 238 I C -0.223 175.900 176.117 0.011 0.000 1.090 238 I CA -0.611 60.694 61.300 0.009 0.000 1.231 238 I CB 0.570 38.572 38.000 0.002 0.000 1.434 238 I HN 0.112 nan 8.210 nan 0.000 0.487 239 L N 0.000 121.232 121.223 0.016 0.000 2.949 239 L HA 0.000 4.340 4.340 0.000 0.000 0.249 239 L CA 0.000 54.852 54.840 0.020 0.000 0.813 239 L CB 0.000 42.078 42.059 0.031 0.000 0.961 239 L HN 0.000 nan 8.230 nan 0.000 0.502