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 3hxc_1_A DATA FIRST_RESID 18 DATA SEQUENCE RLEREQKLKL YQSATQAVFQ KRQAGELDES VLELTSQILG ANPDFATLWN DATA SEQUENCE CRREVLQHLE TEKSPEESAA LVKAELGFLE SCLRVNPKSY GTWHHRCWLL DATA SEQUENCE SRLPEPNWAR ELELCARFLE ADERNFHCWD YRRFVAAQAA VAPAEELAFT DATA SEQUENCE DSLITRNFSN YSSWHYRSCL LPQLHPQPXX XXXXRLPENV LLKELELVQN DATA SEQUENCE AFFTDPNDQS AWFYHRWLLG AGSGRCELSV EKSTVLQSEL ESCKELQELE DATA SEQUENCE PENKWCLLTI ILLMRALDPL LYEKETLQYF STLKAVDPMR AAYLDDLRSK DATA SEQUENCE FLLENSVLKM EYA 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 18 R HA 0.000 nan 4.340 nan 0.000 0.208 18 R C 0.000 176.294 176.300 -0.010 0.000 0.893 18 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 18 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 19 L N 1.239 122.455 121.223 -0.013 0.000 2.141 19 L HA 0.369 4.563 4.340 -0.243 0.000 0.209 19 L C 2.659 179.513 176.870 -0.027 0.000 1.094 19 L CA 3.414 58.243 54.840 -0.018 0.000 0.763 19 L CB -1.890 40.159 42.059 -0.017 0.000 0.908 19 L HN 0.983 nan 8.230 nan 0.000 0.437 20 E N 0.209 120.394 120.200 -0.024 0.000 2.106 20 E HA -0.165 4.039 4.350 -0.243 0.000 0.192 20 E C 2.537 179.112 176.600 -0.041 0.000 0.984 20 E CA 2.556 58.936 56.400 -0.033 0.000 0.806 20 E CB -1.032 28.654 29.700 -0.023 0.000 0.750 20 E HN 0.884 nan 8.360 nan 0.000 0.458 21 R N 0.098 120.585 120.500 -0.023 0.000 2.096 21 R HA 0.046 4.241 4.340 -0.243 0.000 0.235 21 R C 2.573 178.855 176.300 -0.030 0.000 1.127 21 R CA 2.452 58.544 56.100 -0.014 0.000 0.968 21 R CB -1.687 28.617 30.300 0.007 0.000 0.861 21 R HN 0.786 nan 8.270 nan 0.000 0.440 22 E N -0.272 119.910 120.200 -0.031 0.000 2.153 22 E HA -0.139 4.065 4.350 -0.243 0.000 0.194 22 E C 2.377 178.939 176.600 -0.063 0.000 0.988 22 E CA 1.957 58.335 56.400 -0.037 0.000 0.811 22 E CB -1.081 28.603 29.700 -0.028 0.000 0.746 22 E HN 0.885 nan 8.360 nan 0.000 0.466 23 Q N 0.939 120.693 119.800 -0.077 0.000 2.020 23 Q HA -0.071 4.124 4.340 -0.243 0.000 0.198 23 Q C 2.405 178.293 176.000 -0.186 0.000 0.974 23 Q CA 1.629 57.368 55.803 -0.106 0.000 0.829 23 Q CB -0.388 28.297 28.738 -0.090 0.000 0.894 23 Q HN 0.439 nan 8.270 nan 0.000 0.433 24 K N 0.093 120.355 120.400 -0.230 0.000 2.063 24 K HA -0.055 4.119 4.320 -0.243 0.000 0.208 24 K C 2.491 178.726 176.600 -0.609 0.000 1.048 24 K CA 1.690 57.681 56.287 -0.493 0.000 0.928 24 K CB -1.354 30.939 32.500 -0.344 0.000 0.713 24 K HN 0.594 nan 8.250 nan 0.000 0.442 25 L N 1.426 122.522 121.223 -0.211 0.000 2.012 25 L HA -0.159 4.035 4.340 -0.243 0.000 0.210 25 L C 2.472 179.304 176.870 -0.064 0.000 1.073 25 L CA 2.399 57.218 54.840 -0.035 0.000 0.748 25 L CB -1.512 40.554 42.059 0.011 0.000 0.891 25 L HN 0.222 nan 8.230 nan 0.000 0.431 26 K N -0.496 119.846 120.400 -0.098 0.000 2.148 26 K HA -0.002 4.172 4.320 -0.243 0.000 0.204 26 K C 2.139 178.678 176.600 -0.102 0.000 1.050 26 K CA 1.195 57.435 56.287 -0.078 0.000 0.942 26 K CB -0.309 32.150 32.500 -0.070 0.000 0.724 26 K HN 0.630 nan 8.250 nan 0.000 0.446 27 L N -0.346 120.760 121.223 -0.194 0.000 2.027 27 L HA -0.173 4.022 4.340 -0.243 0.000 0.206 27 L C 2.194 178.993 176.870 -0.118 0.000 1.074 27 L CA 1.437 56.157 54.840 -0.201 0.000 0.745 27 L CB -0.519 41.358 42.059 -0.304 0.000 0.898 27 L HN 0.227 nan 8.230 nan 0.000 0.433 28 Y N -0.353 119.926 120.300 -0.036 0.000 2.181 28 Y HA -0.316 4.089 4.550 -0.242 0.000 0.288 28 Y C 2.904 178.774 175.900 -0.051 0.000 1.146 28 Y CA 1.042 59.119 58.100 -0.038 0.000 1.164 28 Y CB -0.271 38.178 38.460 -0.019 0.000 0.982 28 Y HN 0.238 nan 8.280 nan 0.000 0.515 29 Q N 0.804 120.663 119.800 0.097 0.000 2.061 29 Q HA -0.232 3.962 4.340 -0.243 0.000 0.204 29 Q C 2.384 178.371 176.000 -0.020 0.000 0.984 29 Q CA 2.539 58.355 55.803 0.021 0.000 0.846 29 Q CB -0.156 28.584 28.738 0.004 0.000 0.902 29 Q HN 0.541 nan 8.270 nan 0.000 0.421 30 S N 0.044 115.729 115.700 -0.024 0.000 2.368 30 S HA -0.089 4.236 4.470 -0.243 0.000 0.224 30 S C 2.124 176.699 174.600 -0.042 0.000 1.029 30 S CA 0.962 59.141 58.200 -0.035 0.000 0.988 30 S CB -0.567 62.609 63.200 -0.038 0.000 0.838 30 S HN 0.498 nan 8.310 nan 0.000 0.462 31 A N 1.803 124.603 122.820 -0.033 0.000 1.902 31 A HA -0.029 4.146 4.320 -0.243 0.000 0.217 31 A C 2.430 179.957 177.584 -0.094 0.000 1.181 31 A CA 2.071 54.080 52.037 -0.046 0.000 0.623 31 A CB -1.703 17.289 19.000 -0.014 0.000 0.818 31 A HN 0.537 nan 8.150 nan 0.000 0.443 32 T N -0.522 113.963 114.554 -0.114 0.000 2.652 32 T HA -0.135 4.070 4.350 -0.243 0.000 0.267 32 T C 2.596 177.093 174.700 -0.338 0.000 1.039 32 T CA 2.699 64.639 62.100 -0.266 0.000 1.153 32 T CB -0.630 68.109 68.868 -0.215 0.000 0.863 32 T HN 0.764 nan 8.240 nan 0.000 0.428 33 Q N 0.760 120.445 119.800 -0.193 0.000 2.096 33 Q HA 0.058 4.253 4.340 -0.243 0.000 0.204 33 Q C 2.555 178.540 176.000 -0.024 0.000 0.982 33 Q CA 2.108 57.853 55.803 -0.096 0.000 0.850 33 Q CB -1.347 27.365 28.738 -0.043 0.000 0.901 33 Q HN 0.691 nan 8.270 nan 0.000 0.422 34 A N 0.031 122.827 122.820 -0.040 0.000 1.883 34 A HA -0.041 4.133 4.320 -0.243 0.000 0.217 34 A C 2.596 180.180 177.584 0.000 0.000 1.186 34 A CA 1.915 53.941 52.037 -0.019 0.000 0.624 34 A CB -0.687 18.293 19.000 -0.034 0.000 0.822 34 A HN 0.597 nan 8.150 nan 0.000 0.444 35 V N -0.972 118.930 119.914 -0.020 0.000 2.295 35 V HA -0.225 3.750 4.120 -0.243 0.000 0.246 35 V C 2.365 178.563 176.094 0.174 0.000 1.049 35 V CA 1.999 64.314 62.300 0.024 0.000 1.024 35 V CB -0.990 30.810 31.823 -0.039 0.000 0.648 35 V HN 0.522 nan 8.190 nan 0.000 0.447 36 F N 1.220 121.135 119.950 -0.057 0.000 2.126 36 F HA -0.228 4.153 4.527 -0.243 0.000 0.299 36 F C 2.884 178.665 175.800 -0.032 0.000 1.096 36 F CA 1.523 59.500 58.000 -0.037 0.000 1.255 36 F CB -1.502 37.493 39.000 -0.008 0.000 0.997 36 F HN 0.294 nan 8.300 nan 0.000 0.479 37 Q N 0.537 120.439 119.800 0.171 0.000 2.030 37 Q HA -0.252 3.942 4.340 -0.243 0.000 0.204 37 Q C 2.388 178.410 176.000 0.036 0.000 0.986 37 Q CA 2.911 58.760 55.803 0.077 0.000 0.843 37 Q CB -1.537 27.231 28.738 0.050 0.000 0.904 37 Q HN 0.498 nan 8.270 nan 0.000 0.420 38 K N 0.929 121.346 120.400 0.027 0.000 2.147 38 K HA -0.082 4.092 4.320 -0.243 0.000 0.205 38 K C 2.143 178.732 176.600 -0.018 0.000 1.049 38 K CA 1.490 57.775 56.287 -0.003 0.000 0.936 38 K CB -0.545 31.947 32.500 -0.014 0.000 0.722 38 K HN 0.637 nan 8.250 nan 0.000 0.446 39 R N 0.024 120.519 120.500 -0.008 0.000 2.066 39 R HA -0.108 4.087 4.340 -0.243 0.000 0.232 39 R C 2.634 178.901 176.300 -0.056 0.000 1.131 39 R CA 1.600 57.673 56.100 -0.044 0.000 0.955 39 R CB -0.179 30.084 30.300 -0.061 0.000 0.851 39 R HN 0.692 nan 8.270 nan 0.000 0.432 40 Q N -0.370 119.403 119.800 -0.044 0.000 2.096 40 Q HA -0.148 4.046 4.340 -0.243 0.000 0.204 40 Q C 1.967 177.946 176.000 -0.034 0.000 0.982 40 Q CA 1.725 57.503 55.803 -0.042 0.000 0.850 40 Q CB -0.145 28.578 28.738 -0.026 0.000 0.901 40 Q HN 0.392 nan 8.270 nan 0.000 0.422 41 A N 0.203 123.006 122.820 -0.028 0.000 2.172 41 A HA 0.086 4.260 4.320 -0.243 0.000 0.216 41 A C 1.552 179.111 177.584 -0.042 0.000 1.154 41 A CA 1.033 53.053 52.037 -0.028 0.000 0.701 41 A CB -0.636 18.352 19.000 -0.021 0.000 0.789 41 A HN 0.532 nan 8.150 nan 0.000 0.465 42 G N -0.584 108.181 108.800 -0.058 0.000 2.176 42 G HA2 -0.244 3.570 3.960 -0.243 0.000 0.252 42 G HA3 -0.244 3.570 3.960 -0.243 0.000 0.252 42 G C -0.166 174.663 174.900 -0.118 0.000 1.024 42 G CA 0.331 45.379 45.100 -0.087 0.000 0.755 42 G HN 0.669 nan 8.290 nan 0.000 0.507 43 E N 0.151 120.295 120.200 -0.093 0.000 2.028 43 E HA 0.337 4.541 4.350 -0.243 0.000 0.275 43 E C 0.726 177.257 176.600 -0.114 0.000 1.171 43 E CA -0.374 55.972 56.400 -0.091 0.000 1.186 43 E CB 0.167 29.836 29.700 -0.051 0.000 1.256 43 E HN 0.451 nan 8.360 nan 0.000 0.474 44 L N 3.903 125.000 121.223 -0.210 0.000 2.384 44 L HA 0.121 4.315 4.340 -0.243 0.000 0.258 44 L C -0.122 176.700 176.870 -0.080 0.000 1.266 44 L CA -0.098 54.620 54.840 -0.204 0.000 1.162 44 L CB -0.850 40.957 42.059 -0.420 0.000 1.375 44 L HN 0.407 nan 8.230 nan 0.000 0.420 45 D N -1.927 118.454 120.400 -0.032 0.000 2.636 45 D HA 0.222 4.716 4.640 -0.243 0.000 0.275 45 D C 0.430 176.726 176.300 -0.006 0.000 1.130 45 D CA -0.784 53.223 54.000 0.011 0.000 1.031 45 D CB 0.826 41.630 40.800 0.007 0.000 1.451 45 D HN -0.046 nan 8.370 nan 0.000 0.505 46 E N -0.606 119.592 120.200 -0.002 0.000 2.333 46 E HA -0.108 4.097 4.350 -0.243 0.000 0.198 46 E C 1.730 178.303 176.600 -0.046 0.000 1.007 46 E CA 1.337 57.723 56.400 -0.023 0.000 0.845 46 E CB -0.166 29.524 29.700 -0.016 0.000 0.766 46 E HN 0.483 nan 8.360 nan 0.000 0.507 47 S N -0.285 115.392 115.700 -0.039 0.000 2.399 47 S HA -0.144 4.180 4.470 -0.243 0.000 0.231 47 S C 2.074 176.633 174.600 -0.067 0.000 1.022 47 S CA 0.995 59.166 58.200 -0.049 0.000 0.983 47 S CB -0.434 62.743 63.200 -0.037 0.000 0.803 47 S HN 0.110 nan 8.310 nan 0.000 0.480 48 V N 1.469 121.342 119.914 -0.069 0.000 2.379 48 V HA -0.051 3.923 4.120 -0.243 0.000 0.245 48 V C 2.510 178.526 176.094 -0.131 0.000 1.044 48 V CA 1.185 63.431 62.300 -0.089 0.000 1.036 48 V CB -0.869 30.908 31.823 -0.075 0.000 0.664 48 V HN 0.342 nan 8.190 nan 0.000 0.453 49 L N -0.136 121.010 121.223 -0.128 0.000 2.042 49 L HA -0.153 4.042 4.340 -0.243 0.000 0.210 49 L C 2.561 179.292 176.870 -0.232 0.000 1.076 49 L CA 1.738 56.463 54.840 -0.191 0.000 0.749 49 L CB -1.161 40.810 42.059 -0.146 0.000 0.893 49 L HN 0.320 nan 8.230 nan 0.000 0.432 50 E N -0.405 119.700 120.200 -0.159 0.000 2.038 50 E HA -0.200 4.004 4.350 -0.243 0.000 0.195 50 E C 2.374 178.890 176.600 -0.139 0.000 1.000 50 E CA 1.239 57.555 56.400 -0.140 0.000 0.803 50 E CB -0.332 29.315 29.700 -0.089 0.000 0.750 50 E HN 0.417 nan 8.360 nan 0.000 0.448 51 L N 0.662 121.810 121.223 -0.126 0.000 2.017 51 L HA -0.189 4.006 4.340 -0.243 0.000 0.208 51 L C 2.756 179.534 176.870 -0.154 0.000 1.073 51 L CA 1.866 56.637 54.840 -0.115 0.000 0.745 51 L CB -0.834 41.164 42.059 -0.102 0.000 0.894 51 L HN 0.252 nan 8.230 nan 0.000 0.432 52 T N -3.504 110.919 114.554 -0.218 0.000 2.867 52 T HA -0.158 4.046 4.350 -0.243 0.000 0.268 52 T C 2.050 176.582 174.700 -0.280 0.000 1.057 52 T CA 1.139 63.063 62.100 -0.292 0.000 1.136 52 T CB -0.517 68.135 68.868 -0.360 0.000 0.874 52 T HN 0.442 nan 8.240 nan 0.000 0.466 53 S N 1.998 117.511 115.700 -0.312 0.000 2.399 53 S HA -0.213 4.111 4.470 -0.243 0.000 0.231 53 S C 2.132 176.735 174.600 0.005 0.000 1.022 53 S CA 1.057 59.106 58.200 -0.251 0.000 0.983 53 S CB -0.721 62.231 63.200 -0.414 0.000 0.803 53 S HN 0.681 nan 8.310 nan 0.000 0.480 54 Q N 0.189 119.967 119.800 -0.036 0.000 2.369 54 Q HA 0.256 4.450 4.340 -0.243 0.000 0.206 54 Q C 1.758 177.804 176.000 0.076 0.000 0.963 54 Q CA 1.090 56.916 55.803 0.038 0.000 0.894 54 Q CB -0.207 28.548 28.738 0.028 0.000 0.965 54 Q HN 0.678 nan 8.270 nan 0.000 0.475 55 I N -1.081 119.469 120.570 -0.035 0.000 3.300 55 I HA -0.095 3.929 4.170 -0.243 0.000 0.279 55 I C 1.641 177.641 176.117 -0.195 0.000 1.172 55 I CA 0.267 61.493 61.300 -0.123 0.000 1.431 55 I CB 0.170 38.074 38.000 -0.161 0.000 1.240 55 I HN 0.079 nan 8.210 nan 0.000 0.453 56 L N 0.951 122.048 121.223 -0.210 0.000 2.201 56 L HA -0.053 4.142 4.340 -0.243 0.000 0.212 56 L C 2.577 179.360 176.870 -0.146 0.000 1.105 56 L CA 1.289 55.958 54.840 -0.285 0.000 0.775 56 L CB -0.823 40.895 42.059 -0.569 0.000 0.913 56 L HN 0.334 nan 8.230 nan 0.000 0.440 57 G N -0.252 108.520 108.800 -0.047 0.000 2.446 57 G HA2 -0.273 3.541 3.960 -0.243 0.000 0.217 57 G HA3 -0.273 3.541 3.960 -0.243 0.000 0.217 57 G C 1.661 176.526 174.900 -0.058 0.000 1.168 57 G CA 0.877 45.951 45.100 -0.043 0.000 0.771 57 G HN 0.479 nan 8.290 nan 0.000 0.551 58 A N -0.504 122.269 122.820 -0.078 0.000 2.030 58 A HA 0.222 4.397 4.320 -0.243 0.000 0.215 58 A C 1.381 178.880 177.584 -0.142 0.000 1.164 58 A CA 0.694 52.671 52.037 -0.100 0.000 0.697 58 A CB -0.021 18.906 19.000 -0.122 0.000 0.827 58 A HN 0.420 nan 8.150 nan 0.000 0.457 59 N N 0.003 118.600 118.700 -0.171 0.000 2.813 59 N HA 0.195 4.789 4.740 -0.243 0.000 0.282 59 N C -2.234 173.253 175.510 -0.038 0.000 1.748 59 N CA -1.477 51.503 53.050 -0.116 0.000 0.860 59 N CB 1.197 39.585 38.487 -0.166 0.000 1.204 59 N HN 0.052 nan 8.380 nan 0.000 0.490 60 P HA -0.057 nan 4.420 nan 0.000 0.226 60 P C -0.006 177.472 177.300 0.296 0.000 1.153 60 P CA 0.950 64.137 63.100 0.145 0.000 0.777 60 P CB 0.366 32.157 31.700 0.153 0.000 0.794 61 D N -0.996 119.516 120.400 0.188 0.000 2.340 61 D HA 0.004 4.499 4.640 -0.243 0.000 0.220 61 D C 0.373 176.816 176.300 0.240 0.000 1.039 61 D CA -0.062 54.068 54.000 0.215 0.000 0.866 61 D CB -0.501 40.379 40.800 0.132 0.000 0.913 61 D HN 0.276 nan 8.370 nan 0.000 0.523 62 F N 1.632 121.592 119.950 0.017 0.000 2.651 62 F HA 0.175 4.556 4.527 -0.243 0.000 0.347 62 F C 1.602 177.417 175.800 0.026 0.000 1.284 62 F CA -0.910 57.077 58.000 -0.021 0.000 1.175 62 F CB 0.489 39.415 39.000 -0.124 0.000 1.542 62 F HN -0.088 nan 8.300 nan 0.000 0.661 63 A N 2.567 125.651 122.820 0.441 0.000 1.940 63 A HA -0.186 3.989 4.320 -0.243 0.000 0.219 63 A C 2.164 179.910 177.584 0.269 0.000 1.176 63 A CA 2.247 54.513 52.037 0.381 0.000 0.631 63 A CB -0.810 18.351 19.000 0.270 0.000 0.814 63 A HN 0.633 nan 8.150 nan 0.000 0.446 64 T N 0.607 115.332 114.554 0.284 0.000 2.759 64 T HA -0.099 4.106 4.350 -0.243 0.000 0.269 64 T C 1.721 176.394 174.700 -0.046 0.000 1.042 64 T CA 1.408 63.595 62.100 0.146 0.000 1.140 64 T CB -0.365 68.662 68.868 0.265 0.000 0.864 64 T HN 0.406 nan 8.240 nan 0.000 0.455 65 L N -1.167 119.877 121.223 -0.298 0.000 2.093 65 L HA -0.051 4.143 4.340 -0.243 0.000 0.208 65 L C 2.398 179.069 176.870 -0.331 0.000 1.085 65 L CA 1.325 55.890 54.840 -0.459 0.000 0.755 65 L CB -0.564 41.005 42.059 -0.818 0.000 0.904 65 L HN 0.400 nan 8.230 nan 0.000 0.435 66 W N 0.656 121.844 121.300 -0.186 0.000 2.363 66 W HA -0.167 4.348 4.660 -0.242 0.000 0.296 66 W C 2.517 178.895 176.519 -0.236 0.000 1.212 66 W CA 0.404 57.596 57.345 -0.255 0.000 1.260 66 W CB -0.360 28.992 29.460 -0.181 0.000 1.131 66 W HN 0.207 nan 8.180 nan 0.000 0.530 67 N N -0.051 118.695 118.700 0.076 0.000 2.069 67 N HA -0.177 4.417 4.740 -0.243 0.000 0.191 67 N C 1.503 176.977 175.510 -0.060 0.000 1.031 67 N CA 1.866 54.907 53.050 -0.016 0.000 0.852 67 N CB -1.236 37.254 38.487 0.005 0.000 1.018 67 N HN 0.134 nan 8.380 nan 0.000 0.423 68 C N 0.925 120.181 119.300 -0.073 0.000 2.429 68 C HA -0.020 4.295 4.460 -0.243 0.000 0.277 68 C C 2.639 177.585 174.990 -0.074 0.000 1.262 68 C CA 0.280 59.249 59.018 -0.081 0.000 1.733 68 C CB -0.913 26.766 27.740 -0.103 0.000 2.010 68 C HN 0.469 nan 8.230 nan 0.000 0.483 69 R N 0.460 120.905 120.500 -0.092 0.000 2.091 69 R HA -0.107 4.088 4.340 -0.243 0.000 0.238 69 R C 2.477 178.795 176.300 0.029 0.000 1.136 69 R CA 1.316 57.391 56.100 -0.043 0.000 0.959 69 R CB -0.321 29.940 30.300 -0.065 0.000 0.856 69 R HN 0.596 nan 8.270 nan 0.000 0.437 70 R N 0.657 121.122 120.500 -0.059 0.000 2.081 70 R HA -0.141 4.053 4.340 -0.243 0.000 0.235 70 R C 2.137 178.434 176.300 -0.005 0.000 1.131 70 R CA 1.458 57.418 56.100 -0.234 0.000 0.960 70 R CB -0.170 29.683 30.300 -0.744 0.000 0.856 70 R HN 0.393 nan 8.270 nan 0.000 0.436 71 E N 0.133 120.330 120.200 -0.005 0.000 2.077 71 E HA -0.153 4.052 4.350 -0.243 0.000 0.193 71 E C 2.060 178.717 176.600 0.094 0.000 0.989 71 E CA 1.310 57.740 56.400 0.049 0.000 0.800 71 E CB 0.017 29.719 29.700 0.003 0.000 0.746 71 E HN 0.089 nan 8.360 nan 0.000 0.452 72 V N 1.355 121.308 119.914 0.065 0.000 2.295 72 V HA -0.255 3.719 4.120 -0.243 0.000 0.246 72 V C 2.296 178.484 176.094 0.155 0.000 1.049 72 V CA 1.522 63.875 62.300 0.088 0.000 1.024 72 V CB -0.420 31.422 31.823 0.032 0.000 0.648 72 V HN 0.246 nan 8.190 nan 0.000 0.447 73 L N -0.666 120.660 121.223 0.172 0.000 2.056 73 L HA -0.224 3.971 4.340 -0.243 0.000 0.207 73 L C 2.692 179.697 176.870 0.224 0.000 1.078 73 L CA 1.599 56.568 54.840 0.214 0.000 0.749 73 L CB -0.643 41.604 42.059 0.313 0.000 0.901 73 L HN 0.356 nan 8.230 nan 0.000 0.433 74 Q N -0.915 119.050 119.800 0.275 0.000 2.061 74 Q HA -0.288 3.906 4.340 -0.243 0.000 0.204 74 Q C 2.161 178.259 176.000 0.163 0.000 0.984 74 Q CA 2.069 58.012 55.803 0.234 0.000 0.846 74 Q CB -0.272 28.626 28.738 0.266 0.000 0.902 74 Q HN 0.541 nan 8.270 nan 0.000 0.421 75 H N 0.466 119.588 119.070 0.086 0.000 2.326 75 H HA -0.050 4.360 4.556 -0.243 0.000 0.301 75 H C 1.842 177.197 175.328 0.046 0.000 1.081 75 H CA 1.409 57.490 56.048 0.055 0.000 1.334 75 H CB -0.100 29.686 29.762 0.040 0.000 1.385 75 H HN 0.108 nan 8.280 nan 0.000 0.504 76 L N 0.396 121.662 121.223 0.071 0.000 2.131 76 L HA -0.132 4.063 4.340 -0.243 0.000 0.210 76 L C 2.458 179.307 176.870 -0.035 0.000 1.092 76 L CA 1.586 56.432 54.840 0.010 0.000 0.759 76 L CB -0.448 41.659 42.059 0.079 0.000 0.903 76 L HN 0.517 nan 8.230 nan 0.000 0.435 77 E N 0.054 120.251 120.200 -0.006 0.000 2.204 77 E HA -0.194 4.011 4.350 -0.243 0.000 0.194 77 E C 1.890 178.463 176.600 -0.045 0.000 0.989 77 E CA 1.679 58.071 56.400 -0.012 0.000 0.824 77 E CB -0.603 29.103 29.700 0.011 0.000 0.756 77 E HN 0.471 nan 8.360 nan 0.000 0.477 78 T N -0.630 113.874 114.554 -0.084 0.000 2.777 78 T HA -0.193 4.011 4.350 -0.243 0.000 0.266 78 T C 1.381 176.017 174.700 -0.108 0.000 1.040 78 T CA 1.211 63.252 62.100 -0.097 0.000 1.141 78 T CB -0.467 68.322 68.868 -0.131 0.000 0.868 78 T HN 0.551 nan 8.240 nan 0.000 0.444 79 E N 0.691 120.799 120.200 -0.153 0.000 2.511 79 E HA 0.421 4.626 4.350 -0.243 0.000 0.214 79 E C -0.254 176.308 176.600 -0.063 0.000 1.062 79 E CA -0.761 55.572 56.400 -0.113 0.000 1.213 79 E CB 0.186 29.796 29.700 -0.152 0.000 1.214 79 E HN 0.378 nan 8.360 nan 0.000 0.441 80 K N 0.373 120.745 120.400 -0.047 0.000 2.533 80 K HA 0.299 4.473 4.320 -0.243 0.000 0.272 80 K C -0.640 175.947 176.600 -0.021 0.000 0.985 80 K CA -0.869 55.402 56.287 -0.026 0.000 0.876 80 K CB 2.017 34.507 32.500 -0.016 0.000 1.452 80 K HN 0.212 nan 8.250 nan 0.000 0.439 81 S N 0.197 115.888 115.700 -0.015 0.000 2.600 81 S HA 0.183 4.507 4.470 -0.243 0.000 0.265 81 S C -1.935 172.657 174.600 -0.014 0.000 1.325 81 S CA -0.875 57.317 58.200 -0.014 0.000 1.002 81 S CB 0.762 63.956 63.200 -0.011 0.000 0.921 81 S HN 0.312 nan 8.310 nan 0.000 0.554 82 P HA -0.075 nan 4.420 nan 0.000 0.216 82 P C 1.889 179.180 177.300 -0.015 0.000 1.157 82 P CA 2.423 65.513 63.100 -0.017 0.000 0.880 82 P CB -0.428 31.262 31.700 -0.017 0.000 0.791 83 E N 0.420 120.613 120.200 -0.013 0.000 2.077 83 E HA -0.253 3.951 4.350 -0.243 0.000 0.193 83 E C 1.915 178.511 176.600 -0.008 0.000 0.989 83 E CA 1.593 57.987 56.400 -0.011 0.000 0.800 83 E CB -1.525 28.170 29.700 -0.009 0.000 0.746 83 E HN 0.460 nan 8.360 nan 0.000 0.452 84 E N 0.086 120.282 120.200 -0.006 0.000 2.110 84 E HA -0.089 4.115 4.350 -0.243 0.000 0.193 84 E C 2.488 179.089 176.600 0.001 0.000 0.988 84 E CA 1.212 57.611 56.400 -0.002 0.000 0.804 84 E CB -0.022 29.676 29.700 -0.003 0.000 0.745 84 E HN 0.433 nan 8.360 nan 0.000 0.458 85 S N 0.264 115.962 115.700 -0.003 0.000 2.387 85 S HA -0.061 4.264 4.470 -0.243 0.000 0.226 85 S C 2.027 176.626 174.600 -0.001 0.000 1.026 85 S CA 0.726 58.927 58.200 0.001 0.000 0.972 85 S CB -0.007 63.189 63.200 -0.006 0.000 0.814 85 S HN 0.359 nan 8.310 nan 0.000 0.477 86 A N 1.669 124.484 122.820 -0.010 0.000 1.902 86 A HA 0.076 4.251 4.320 -0.243 0.000 0.217 86 A C 2.329 179.910 177.584 -0.004 0.000 1.181 86 A CA 1.707 53.736 52.037 -0.014 0.000 0.623 86 A CB -1.044 17.944 19.000 -0.020 0.000 0.818 86 A HN 0.505 nan 8.150 nan 0.000 0.443 87 A N -0.370 122.450 122.820 0.001 0.000 1.902 87 A HA -0.063 4.111 4.320 -0.243 0.000 0.217 87 A C 2.182 179.776 177.584 0.017 0.000 1.181 87 A CA 1.524 53.565 52.037 0.007 0.000 0.623 87 A CB -0.613 18.390 19.000 0.005 0.000 0.818 87 A HN 0.468 nan 8.150 nan 0.000 0.443 88 L N -0.644 120.592 121.223 0.021 0.000 2.083 88 L HA -0.164 4.030 4.340 -0.243 0.000 0.209 88 L C 2.534 179.436 176.870 0.053 0.000 1.083 88 L CA 1.030 55.892 54.840 0.036 0.000 0.752 88 L CB -0.316 41.769 42.059 0.042 0.000 0.899 88 L HN 0.267 nan 8.230 nan 0.000 0.433 89 V N -0.379 119.558 119.914 0.039 0.000 2.358 89 V HA -0.268 3.707 4.120 -0.243 0.000 0.246 89 V C 2.406 178.523 176.094 0.039 0.000 1.047 89 V CA 1.640 63.963 62.300 0.039 0.000 1.035 89 V CB -0.418 31.405 31.823 -0.001 0.000 0.658 89 V HN 0.404 nan 8.190 nan 0.000 0.452 90 K N 0.233 120.647 120.400 0.024 0.000 2.097 90 K HA -0.113 4.061 4.320 -0.243 0.000 0.206 90 K C 2.265 178.895 176.600 0.051 0.000 1.049 90 K CA 1.418 57.721 56.287 0.026 0.000 0.933 90 K CB -0.369 32.138 32.500 0.011 0.000 0.717 90 K HN 0.473 nan 8.250 nan 0.000 0.442 91 A N 1.257 124.111 122.820 0.057 0.000 1.930 91 A HA -0.194 3.980 4.320 -0.243 0.000 0.217 91 A C 2.011 179.674 177.584 0.132 0.000 1.175 91 A CA 1.574 53.656 52.037 0.075 0.000 0.627 91 A CB -0.298 18.730 19.000 0.047 0.000 0.815 91 A HN 0.215 nan 8.150 nan 0.000 0.443 92 E N 0.130 120.417 120.200 0.145 0.000 2.072 92 E HA -0.086 4.118 4.350 -0.243 0.000 0.191 92 E C 1.851 178.592 176.600 0.235 0.000 0.985 92 E CA 0.960 57.505 56.400 0.242 0.000 0.801 92 E CB -0.342 29.503 29.700 0.242 0.000 0.750 92 E HN 0.611 nan 8.360 nan 0.000 0.452 93 L N -0.707 120.594 121.223 0.130 0.000 2.046 93 L HA -0.101 4.093 4.340 -0.243 0.000 0.208 93 L C 2.415 179.330 176.870 0.075 0.000 1.077 93 L CA 1.309 56.196 54.840 0.078 0.000 0.747 93 L CB -0.719 41.363 42.059 0.039 0.000 0.896 93 L HN 0.304 nan 8.230 nan 0.000 0.432 94 G N -0.448 108.411 108.800 0.098 0.000 2.402 94 G HA2 -0.321 3.493 3.960 -0.243 0.000 0.216 94 G HA3 -0.321 3.493 3.960 -0.243 0.000 0.216 94 G C 1.467 176.443 174.900 0.126 0.000 1.162 94 G CA 0.521 45.676 45.100 0.091 0.000 0.777 94 G HN 0.300 nan 8.290 nan 0.000 0.539 95 F N 1.285 121.260 119.950 0.042 0.000 2.102 95 F HA 0.031 4.413 4.527 -0.242 0.000 0.298 95 F C 2.386 178.223 175.800 0.061 0.000 1.105 95 F CA 1.122 59.154 58.000 0.052 0.000 1.239 95 F CB -0.330 38.715 39.000 0.074 0.000 0.991 95 F HN 0.052 nan 8.300 nan 0.000 0.474 96 L N 0.134 121.325 121.223 -0.052 0.000 2.017 96 L HA -0.228 3.966 4.340 -0.243 0.000 0.208 96 L C 2.454 179.159 176.870 -0.275 0.000 1.073 96 L CA 1.890 56.608 54.840 -0.204 0.000 0.745 96 L CB -0.757 41.247 42.059 -0.091 0.000 0.894 96 L HN 0.167 nan 8.230 nan 0.000 0.432 97 E N -0.569 119.539 120.200 -0.152 0.000 2.077 97 E HA -0.190 4.015 4.350 -0.243 0.000 0.193 97 E C 2.297 178.847 176.600 -0.084 0.000 0.989 97 E CA 1.478 57.821 56.400 -0.095 0.000 0.800 97 E CB -0.027 29.669 29.700 -0.006 0.000 0.746 97 E HN 0.351 nan 8.360 nan 0.000 0.452 98 S N 0.158 115.793 115.700 -0.108 0.000 2.368 98 S HA -0.161 4.164 4.470 -0.243 0.000 0.225 98 S C 2.122 176.620 174.600 -0.169 0.000 1.030 98 S CA 0.805 58.944 58.200 -0.102 0.000 0.999 98 S CB -0.242 62.920 63.200 -0.063 0.000 0.844 98 S HN 0.402 nan 8.310 nan 0.000 0.459 99 C N 1.317 120.424 119.300 -0.321 0.000 2.429 99 C HA 0.049 4.363 4.460 -0.243 0.000 0.277 99 C C 2.486 177.331 174.990 -0.240 0.000 1.262 99 C CA 0.423 59.252 59.018 -0.314 0.000 1.733 99 C CB -1.461 26.032 27.740 -0.411 0.000 2.010 99 C HN 0.530 nan 8.230 nan 0.000 0.483 100 L N 0.132 121.176 121.223 -0.300 0.000 2.093 100 L HA -0.132 4.062 4.340 -0.243 0.000 0.208 100 L C 2.873 179.741 176.870 -0.002 0.000 1.085 100 L CA 1.369 55.999 54.840 -0.351 0.000 0.755 100 L CB -0.611 41.028 42.059 -0.700 0.000 0.904 100 L HN 0.342 nan 8.230 nan 0.000 0.435 101 R N -0.680 119.877 120.500 0.094 0.000 2.127 101 R HA -0.132 4.062 4.340 -0.243 0.000 0.238 101 R C 2.154 178.476 176.300 0.036 0.000 1.134 101 R CA 1.211 57.372 56.100 0.102 0.000 0.975 101 R CB -0.328 29.983 30.300 0.019 0.000 0.865 101 R HN 0.234 nan 8.270 nan 0.000 0.447 102 V N 0.582 120.488 119.914 -0.014 0.000 2.446 102 V HA -0.074 3.900 4.120 -0.243 0.000 0.244 102 V C 0.594 176.675 176.094 -0.020 0.000 1.039 102 V CA 1.002 63.290 62.300 -0.021 0.000 1.045 102 V CB -0.279 31.520 31.823 -0.039 0.000 0.681 102 V HN 0.279 nan 8.190 nan 0.000 0.459 103 N N 0.250 118.920 118.700 -0.050 0.000 2.675 103 N HA 0.233 4.828 4.740 -0.243 0.000 0.254 103 N C -2.335 173.109 175.510 -0.109 0.000 1.224 103 N CA -1.656 51.358 53.050 -0.060 0.000 0.777 103 N CB 1.727 40.175 38.487 -0.064 0.000 1.256 103 N HN 0.065 nan 8.380 nan 0.000 0.531 104 P HA 0.065 nan 4.420 nan 0.000 0.247 104 P C -0.204 177.111 177.300 0.026 0.000 1.225 104 P CA 0.576 63.660 63.100 -0.026 0.000 0.768 104 P CB 0.199 32.009 31.700 0.183 0.000 1.020 105 K N -0.531 119.778 120.400 -0.150 0.000 2.646 105 K HA 0.200 4.375 4.320 -0.243 0.000 0.206 105 K C 0.187 176.411 176.600 -0.627 0.000 1.069 105 K CA -0.108 55.926 56.287 -0.422 0.000 1.067 105 K CB 0.701 33.091 32.500 -0.183 0.000 0.807 105 K HN -0.107 nan 8.250 nan 0.000 0.482 106 S N 0.031 115.476 115.700 -0.425 0.000 2.438 106 S HA 0.187 4.511 4.470 -0.243 0.000 0.293 106 S C 0.813 175.300 174.600 -0.187 0.000 1.141 106 S CA -0.583 57.472 58.200 -0.241 0.000 1.080 106 S CB 0.374 63.521 63.200 -0.088 0.000 0.978 106 S HN 0.243 nan 8.310 nan 0.000 0.479 107 Y N 3.802 124.105 120.300 0.005 0.000 2.207 107 Y HA -0.018 4.386 4.550 -0.243 0.000 0.287 107 Y C 2.514 178.459 175.900 0.075 0.000 1.156 107 Y CA 1.756 59.948 58.100 0.152 0.000 1.182 107 Y CB -0.672 37.902 38.460 0.190 0.000 0.979 107 Y HN 0.812 nan 8.280 nan 0.000 0.521 108 G N -1.285 107.612 108.800 0.161 0.000 2.408 108 G HA2 -0.201 3.613 3.960 -0.243 0.000 0.217 108 G HA3 -0.201 3.613 3.960 -0.243 0.000 0.217 108 G C 1.695 176.209 174.900 -0.642 0.000 1.150 108 G CA 1.510 46.555 45.100 -0.091 0.000 0.776 108 G HN 0.347 nan 8.290 nan 0.000 0.542 109 T N 0.082 114.332 114.554 -0.506 0.000 2.770 109 T HA -0.129 4.075 4.350 -0.243 0.000 0.263 109 T C 2.007 176.338 174.700 -0.615 0.000 1.039 109 T CA 1.103 62.743 62.100 -0.766 0.000 1.142 109 T CB -0.320 68.251 68.868 -0.494 0.000 0.868 109 T HN 0.516 nan 8.240 nan 0.000 0.435 110 W N 1.007 122.087 121.300 -0.367 0.000 2.363 110 W HA -0.079 4.436 4.660 -0.241 0.000 0.296 110 W C 2.536 178.939 176.519 -0.193 0.000 1.212 110 W CA 0.911 58.064 57.345 -0.319 0.000 1.260 110 W CB -0.403 28.925 29.460 -0.220 0.000 1.131 110 W HN 0.427 nan 8.180 nan 0.000 0.530 111 H N -1.344 117.736 119.070 0.017 0.000 2.357 111 H HA -0.206 4.204 4.556 -0.243 0.000 0.301 111 H C 2.206 177.516 175.328 -0.029 0.000 1.082 111 H CA 1.919 57.969 56.048 0.003 0.000 1.342 111 H CB -0.424 29.348 29.762 0.016 0.000 1.389 111 H HN 0.229 nan 8.280 nan 0.000 0.511 112 H N 0.879 119.702 119.070 -0.412 0.000 2.387 112 H HA -0.107 4.303 4.556 -0.243 0.000 0.299 112 H C 2.561 177.806 175.328 -0.138 0.000 1.090 112 H CA 1.254 57.072 56.048 -0.384 0.000 1.332 112 H CB 0.112 29.436 29.762 -0.731 0.000 1.386 112 H HN 0.307 nan 8.280 nan 0.000 0.516 113 R N -0.185 120.194 120.500 -0.201 0.000 2.075 113 R HA -0.105 4.089 4.340 -0.243 0.000 0.232 113 R C 2.672 178.993 176.300 0.036 0.000 1.126 113 R CA 1.428 57.451 56.100 -0.128 0.000 0.963 113 R CB -0.324 29.815 30.300 -0.268 0.000 0.858 113 R HN 0.315 nan 8.270 nan 0.000 0.435 114 C N -0.561 118.751 119.300 0.020 0.000 2.432 114 C HA -0.136 4.178 4.460 -0.243 0.000 0.277 114 C C 2.263 177.222 174.990 -0.051 0.000 1.249 114 C CA 0.581 59.555 59.018 -0.074 0.000 1.725 114 C CB -1.239 26.262 27.740 -0.397 0.000 2.028 114 C HN 0.754 nan 8.230 nan 0.000 0.477 115 W N 1.195 122.284 121.300 -0.352 0.000 2.335 115 W HA -0.186 4.328 4.660 -0.243 0.000 0.311 115 W C 2.204 178.625 176.519 -0.163 0.000 1.213 115 W CA 1.622 58.797 57.345 -0.284 0.000 1.274 115 W CB -0.579 28.644 29.460 -0.394 0.000 1.148 115 W HN 0.251 nan 8.180 nan 0.000 0.498 116 L N 0.455 121.653 121.223 -0.042 0.000 1.994 116 L HA -0.189 4.005 4.340 -0.243 0.000 0.208 116 L C 2.364 179.126 176.870 -0.180 0.000 1.071 116 L CA 1.856 56.582 54.840 -0.189 0.000 0.745 116 L CB -1.283 40.736 42.059 -0.067 0.000 0.892 116 L HN 0.029 nan 8.230 nan 0.000 0.431 117 L N -0.318 120.904 121.223 -0.003 0.000 2.131 117 L HA -0.153 4.042 4.340 -0.243 0.000 0.210 117 L C 2.699 179.633 176.870 0.107 0.000 1.092 117 L CA 1.934 56.802 54.840 0.046 0.000 0.759 117 L CB -1.583 40.650 42.059 0.289 0.000 0.903 117 L HN 0.603 nan 8.230 nan 0.000 0.435 118 S N 0.269 116.074 115.700 0.176 0.000 2.474 118 S HA -0.169 4.156 4.470 -0.243 0.000 0.235 118 S C 1.715 176.297 174.600 -0.030 0.000 0.997 118 S CA 0.634 58.943 58.200 0.183 0.000 0.949 118 S CB -0.307 62.998 63.200 0.176 0.000 0.766 118 S HN 0.636 nan 8.310 nan 0.000 0.517 119 R N -0.399 119.976 120.500 -0.208 0.000 2.397 119 R HA 0.380 4.575 4.340 -0.243 0.000 0.241 119 R C -0.395 175.796 176.300 -0.182 0.000 0.914 119 R CA -0.555 55.395 56.100 -0.250 0.000 1.071 119 R CB -0.366 29.652 30.300 -0.470 0.000 1.116 119 R HN 0.234 nan 8.270 nan 0.000 0.524 120 L N 2.956 124.083 121.223 -0.161 0.000 2.456 120 L HA 0.181 4.376 4.340 -0.243 0.000 0.272 120 L C -1.347 175.456 176.870 -0.112 0.000 1.189 120 L CA -1.849 52.902 54.840 -0.148 0.000 0.846 120 L CB 0.893 42.837 42.059 -0.191 0.000 1.111 120 L HN -0.035 nan 8.230 nan 0.000 0.475 121 P HA -0.026 nan 4.420 nan 0.000 0.214 121 P C -0.151 177.103 177.300 -0.078 0.000 1.162 121 P CA 1.226 64.284 63.100 -0.070 0.000 0.874 121 P CB 0.233 31.897 31.700 -0.061 0.000 0.784 122 E N 0.714 120.849 120.200 -0.109 0.000 3.303 122 E HA 0.349 4.553 4.350 -0.243 0.000 0.215 122 E C -2.476 173.988 176.600 -0.226 0.000 1.181 122 E CA -1.737 54.586 56.400 -0.129 0.000 0.998 122 E CB -0.655 28.991 29.700 -0.089 0.000 1.312 122 E HN 0.276 nan 8.360 nan 0.000 0.412 123 P HA 0.184 nan 4.420 nan 0.000 0.271 123 P C -0.555 176.326 177.300 -0.698 0.000 1.216 123 P CA -0.484 62.222 63.100 -0.656 0.000 0.776 123 P CB 0.935 31.941 31.700 -1.156 0.000 0.881 124 N N 1.962 120.363 118.700 -0.498 0.000 2.719 124 N HA 0.049 4.643 4.740 -0.243 0.000 0.243 124 N C 0.547 175.922 175.510 -0.225 0.000 1.104 124 N CA -0.338 52.541 53.050 -0.284 0.000 0.981 124 N CB -0.437 37.965 38.487 -0.141 0.000 1.290 124 N HN 0.433 nan 8.380 nan 0.000 0.513 125 W N 2.255 123.538 121.300 -0.028 0.000 2.402 125 W HA -0.054 4.460 4.660 -0.242 0.000 0.286 125 W C 2.122 178.620 176.519 -0.036 0.000 1.221 125 W CA 0.536 57.853 57.345 -0.048 0.000 1.257 125 W CB 0.027 29.431 29.460 -0.094 0.000 1.120 125 W HN 0.581 nan 8.180 nan 0.000 0.551 126 A N 0.667 123.590 122.820 0.171 0.000 1.902 126 A HA -0.218 3.957 4.320 -0.243 0.000 0.217 126 A C 1.964 179.597 177.584 0.082 0.000 1.181 126 A CA 1.759 53.854 52.037 0.097 0.000 0.623 126 A CB -0.814 18.221 19.000 0.059 0.000 0.818 126 A HN 0.322 nan 8.150 nan 0.000 0.443 127 R N -0.542 119.999 120.500 0.070 0.000 2.096 127 R HA -0.131 4.063 4.340 -0.243 0.000 0.235 127 R C 1.827 178.200 176.300 0.122 0.000 1.127 127 R CA 1.480 57.621 56.100 0.069 0.000 0.968 127 R CB -0.123 30.198 30.300 0.034 0.000 0.861 127 R HN 0.483 nan 8.270 nan 0.000 0.440 128 E N 0.685 120.990 120.200 0.175 0.000 2.106 128 E HA -0.166 4.039 4.350 -0.243 0.000 0.192 128 E C 2.088 178.833 176.600 0.242 0.000 0.984 128 E CA 0.797 57.371 56.400 0.289 0.000 0.806 128 E CB -0.163 29.788 29.700 0.418 0.000 0.750 128 E HN 0.408 nan 8.360 nan 0.000 0.458 129 L N 0.832 122.138 121.223 0.139 0.000 2.131 129 L HA -0.198 3.996 4.340 -0.243 0.000 0.210 129 L C 2.527 179.414 176.870 0.027 0.000 1.092 129 L CA 1.170 56.028 54.840 0.031 0.000 0.759 129 L CB -0.238 41.801 42.059 -0.033 0.000 0.903 129 L HN 0.101 nan 8.230 nan 0.000 0.435 130 E N 0.751 120.992 120.200 0.068 0.000 2.107 130 E HA -0.219 3.985 4.350 -0.243 0.000 0.191 130 E C 2.127 178.794 176.600 0.112 0.000 0.982 130 E CA 0.956 57.397 56.400 0.068 0.000 0.809 130 E CB -0.272 29.465 29.700 0.060 0.000 0.756 130 E HN 0.378 nan 8.360 nan 0.000 0.459 131 L N -0.172 121.154 121.223 0.171 0.000 2.013 131 L HA -0.268 3.927 4.340 -0.243 0.000 0.212 131 L C 2.203 179.290 176.870 0.362 0.000 1.073 131 L CA 1.976 56.979 54.840 0.272 0.000 0.753 131 L CB -0.411 41.831 42.059 0.306 0.000 0.890 131 L HN 0.310 nan 8.230 nan 0.000 0.432 132 C N -0.221 119.247 119.300 0.280 0.000 2.432 132 C HA -0.142 4.173 4.460 -0.243 0.000 0.277 132 C C 3.092 178.144 174.990 0.103 0.000 1.249 132 C CA 0.652 59.786 59.018 0.193 0.000 1.725 132 C CB -1.521 26.252 27.740 0.054 0.000 2.028 132 C HN 0.753 nan 8.230 nan 0.000 0.477 133 A N 0.637 123.496 122.820 0.064 0.000 1.917 133 A HA -0.238 3.936 4.320 -0.243 0.000 0.219 133 A C 2.258 179.905 177.584 0.105 0.000 1.182 133 A CA 1.736 53.853 52.037 0.133 0.000 0.633 133 A CB -0.573 18.510 19.000 0.139 0.000 0.819 133 A HN 0.683 nan 8.150 nan 0.000 0.448 134 R N -1.995 118.552 120.500 0.079 0.000 2.073 134 R HA -0.085 4.110 4.340 -0.243 0.000 0.234 134 R C 1.920 178.175 176.300 -0.075 0.000 1.134 134 R CA 1.652 57.737 56.100 -0.025 0.000 0.952 134 R CB -0.492 29.752 30.300 -0.094 0.000 0.850 134 R HN 0.585 nan 8.270 nan 0.000 0.433 135 F N 0.817 120.783 119.950 0.027 0.000 2.259 135 F HA -0.073 4.308 4.527 -0.243 0.000 0.298 135 F C 2.150 177.936 175.800 -0.023 0.000 1.088 135 F CA 0.925 58.941 58.000 0.028 0.000 1.358 135 F CB -0.075 38.992 39.000 0.111 0.000 1.040 135 F HN -0.060 nan 8.300 nan 0.000 0.505 136 L N -0.640 120.632 121.223 0.081 0.000 2.240 136 L HA -0.121 4.073 4.340 -0.243 0.000 0.211 136 L C 2.179 179.051 176.870 0.004 0.000 1.106 136 L CA 0.921 55.734 54.840 -0.045 0.000 0.793 136 L CB -0.513 41.414 42.059 -0.219 0.000 0.927 136 L HN 0.143 nan 8.230 nan 0.000 0.446 137 E N 0.416 120.623 120.200 0.012 0.000 2.110 137 E HA -0.212 3.993 4.350 -0.243 0.000 0.193 137 E C 2.284 178.882 176.600 -0.003 0.000 0.988 137 E CA 1.229 57.628 56.400 -0.002 0.000 0.804 137 E CB -0.028 29.663 29.700 -0.015 0.000 0.745 137 E HN 0.507 nan 8.360 nan 0.000 0.458 138 A N 0.850 123.664 122.820 -0.011 0.000 1.897 138 A HA -0.101 4.074 4.320 -0.243 0.000 0.215 138 A C 0.931 178.541 177.584 0.043 0.000 1.181 138 A CA 1.047 53.083 52.037 -0.003 0.000 0.620 138 A CB 0.316 19.292 19.000 -0.041 0.000 0.821 138 A HN 0.135 nan 8.150 nan 0.000 0.443 139 D N -1.578 118.866 120.400 0.073 0.000 2.323 139 D HA 0.173 4.667 4.640 -0.243 0.000 0.242 139 D C 0.029 176.391 176.300 0.104 0.000 1.347 139 D CA -0.382 53.673 54.000 0.092 0.000 0.988 139 D CB 0.792 41.655 40.800 0.105 0.000 1.314 139 D HN 0.267 nan 8.370 nan 0.000 0.564 140 E N 1.905 122.182 120.200 0.128 0.000 2.478 140 E HA -0.049 4.156 4.350 -0.243 0.000 0.198 140 E C 0.734 177.584 176.600 0.418 0.000 1.046 140 E CA 0.477 57.007 56.400 0.217 0.000 0.870 140 E CB 0.370 30.184 29.700 0.189 0.000 0.818 140 E HN 0.193 nan 8.360 nan 0.000 0.527 141 R N 0.507 121.186 120.500 0.298 0.000 2.432 141 R HA 0.088 4.282 4.340 -0.243 0.000 0.260 141 R C 0.204 176.684 176.300 0.300 0.000 0.935 141 R CA -0.152 56.140 56.100 0.319 0.000 1.080 141 R CB -0.442 29.979 30.300 0.202 0.000 1.155 141 R HN 0.000 nan 8.270 nan 0.000 0.531 142 N N 2.057 120.888 118.700 0.218 0.000 2.400 142 N HA -0.077 4.517 4.740 -0.243 0.000 0.267 142 N C 0.866 176.417 175.510 0.069 0.000 1.208 142 N CA -0.145 52.937 53.050 0.054 0.000 0.951 142 N CB 0.154 38.638 38.487 -0.004 0.000 1.227 142 N HN 0.139 nan 8.380 nan 0.000 0.488 143 F N 2.971 122.951 119.950 0.051 0.000 2.293 143 F HA -0.006 4.376 4.527 -0.242 0.000 0.300 143 F C 1.707 177.374 175.800 -0.221 0.000 1.086 143 F CA 0.729 58.715 58.000 -0.023 0.000 1.375 143 F CB -0.341 38.566 39.000 -0.155 0.000 1.045 143 F HN 0.446 nan 8.300 nan 0.000 0.516 144 H N -0.236 118.346 119.070 -0.813 0.000 2.353 144 H HA -0.179 4.232 4.556 -0.242 0.000 0.300 144 H C 2.458 177.083 175.328 -1.172 0.000 1.090 144 H CA 1.784 57.234 56.048 -0.996 0.000 1.327 144 H CB -0.789 28.123 29.762 -1.417 0.000 1.383 144 H HN 0.547 nan 8.280 nan 0.000 0.508 145 C N 0.389 119.155 119.300 -0.890 0.000 2.466 145 C HA -0.132 4.183 4.460 -0.243 0.000 0.278 145 C C 2.611 177.389 174.990 -0.353 0.000 1.288 145 C CA 0.220 58.769 59.018 -0.780 0.000 1.722 145 C CB -1.654 25.829 27.740 -0.428 0.000 2.017 145 C HN 0.600 nan 8.230 nan 0.000 0.488 146 W N 1.097 122.275 121.300 -0.203 0.000 2.338 146 W HA -0.101 4.416 4.660 -0.239 0.000 0.304 146 W C 2.296 178.705 176.519 -0.183 0.000 1.212 146 W CA 1.362 58.607 57.345 -0.167 0.000 1.264 146 W CB -0.433 28.949 29.460 -0.130 0.000 1.142 146 W HN 0.315 nan 8.180 nan 0.000 0.512 147 D N -1.110 119.341 120.400 0.086 0.000 2.097 147 D HA -0.247 4.248 4.640 -0.243 0.000 0.195 147 D C 1.705 178.049 176.300 0.073 0.000 0.989 147 D CA 1.405 55.440 54.000 0.057 0.000 0.827 147 D CB -0.902 39.929 40.800 0.051 0.000 0.966 147 D HN 0.157 nan 8.370 nan 0.000 0.456 148 Y N 1.597 121.817 120.300 -0.134 0.000 2.181 148 Y HA -0.162 4.242 4.550 -0.243 0.000 0.288 148 Y C 2.413 178.379 175.900 0.109 0.000 1.146 148 Y CA 1.560 59.662 58.100 0.004 0.000 1.164 148 Y CB -0.085 38.313 38.460 -0.104 0.000 0.982 148 Y HN -0.176 nan 8.280 nan 0.000 0.515 149 R N 0.118 120.611 120.500 -0.013 0.000 2.096 149 R HA -0.166 4.028 4.340 -0.243 0.000 0.235 149 R C 2.375 178.615 176.300 -0.099 0.000 1.127 149 R CA 1.561 57.605 56.100 -0.094 0.000 0.968 149 R CB -0.160 30.072 30.300 -0.112 0.000 0.861 149 R HN 0.325 nan 8.270 nan 0.000 0.440 150 R N -0.598 119.875 120.500 -0.044 0.000 2.081 150 R HA -0.159 4.035 4.340 -0.243 0.000 0.235 150 R C 2.184 178.456 176.300 -0.047 0.000 1.131 150 R CA 1.689 57.781 56.100 -0.013 0.000 0.960 150 R CB -0.446 29.863 30.300 0.014 0.000 0.856 150 R HN 0.244 nan 8.270 nan 0.000 0.436 151 F N 1.100 120.940 119.950 -0.183 0.000 2.102 151 F HA -0.207 4.174 4.527 -0.243 0.000 0.298 151 F C 1.947 177.505 175.800 -0.404 0.000 1.105 151 F CA 1.353 59.211 58.000 -0.238 0.000 1.239 151 F CB -0.381 38.506 39.000 -0.188 0.000 0.991 151 F HN -0.282 nan 8.300 nan 0.000 0.474 152 V N 0.797 120.324 119.914 -0.645 0.000 2.343 152 V HA -0.272 3.703 4.120 -0.243 0.000 0.247 152 V C 2.798 178.490 176.094 -0.670 0.000 1.051 152 V CA 1.722 63.544 62.300 -0.796 0.000 1.036 152 V CB -1.576 30.020 31.823 -0.379 0.000 0.654 152 V HN 0.530 nan 8.190 nan 0.000 0.451 153 A N -0.021 122.564 122.820 -0.392 0.000 1.902 153 A HA -0.107 4.068 4.320 -0.243 0.000 0.217 153 A C 2.426 179.817 177.584 -0.322 0.000 1.181 153 A CA 2.096 53.971 52.037 -0.269 0.000 0.623 153 A CB -0.752 18.188 19.000 -0.100 0.000 0.818 153 A HN 0.553 nan 8.150 nan 0.000 0.443 154 A N -1.001 121.610 122.820 -0.349 0.000 1.845 154 A HA -0.188 3.986 4.320 -0.243 0.000 0.215 154 A C 2.130 179.428 177.584 -0.476 0.000 1.195 154 A CA 1.641 53.483 52.037 -0.325 0.000 0.616 154 A CB -0.616 18.233 19.000 -0.250 0.000 0.832 154 A HN 0.493 nan 8.150 nan 0.000 0.443 155 Q N -0.555 118.764 119.800 -0.801 0.000 2.112 155 Q HA -0.179 4.015 4.340 -0.243 0.000 0.206 155 Q C 2.119 177.568 176.000 -0.919 0.000 0.987 155 Q CA 1.806 57.003 55.803 -1.010 0.000 0.858 155 Q CB -0.621 26.990 28.738 -1.878 0.000 0.905 155 Q HN 0.662 nan 8.270 nan 0.000 0.420 156 A N -0.186 122.063 122.820 -0.951 0.000 2.251 156 A HA 0.415 4.589 4.320 -0.243 0.000 0.209 156 A C 1.054 178.476 177.584 -0.269 0.000 1.187 156 A CA 0.753 52.462 52.037 -0.546 0.000 0.823 156 A CB -0.152 18.616 19.000 -0.387 0.000 0.846 156 A HN 0.336 nan 8.150 nan 0.000 0.486 157 A N -1.069 121.588 122.820 -0.272 0.000 2.745 157 A HA -0.110 4.065 4.320 -0.243 0.000 0.296 157 A C 0.349 177.858 177.584 -0.125 0.000 1.500 157 A CA 0.723 52.660 52.037 -0.167 0.000 0.766 157 A CB -2.588 16.341 19.000 -0.119 0.000 1.030 157 A HN 0.871 nan 8.150 nan 0.000 0.489 158 V N 0.007 119.839 119.914 -0.137 0.000 2.555 158 V HA 0.456 4.430 4.120 -0.243 0.000 0.286 158 V C 1.162 177.212 176.094 -0.073 0.000 1.044 158 V CA 0.118 62.362 62.300 -0.093 0.000 1.026 158 V CB 1.030 32.796 31.823 -0.094 0.000 0.981 158 V HN 1.411 nan 8.190 nan 0.000 0.480 159 A N 6.873 129.659 122.820 -0.057 0.000 2.371 159 A HA 0.519 4.693 4.320 -0.243 0.000 0.257 159 A C -1.183 176.368 177.584 -0.056 0.000 1.089 159 A CA -1.224 50.780 52.037 -0.055 0.000 0.794 159 A CB 0.124 19.095 19.000 -0.049 0.000 1.029 159 A HN 0.715 nan 8.150 nan 0.000 0.488 160 P HA -0.210 nan 4.420 nan 0.000 0.217 160 P C 1.554 178.805 177.300 -0.083 0.000 1.148 160 P CA 2.252 65.302 63.100 -0.085 0.000 0.828 160 P CB 0.135 31.784 31.700 -0.086 0.000 0.783 161 A N -0.392 122.390 122.820 -0.063 0.000 1.933 161 A HA -0.221 3.953 4.320 -0.243 0.000 0.218 161 A C 2.148 179.716 177.584 -0.026 0.000 1.175 161 A CA 1.758 53.768 52.037 -0.045 0.000 0.628 161 A CB -1.128 17.848 19.000 -0.040 0.000 0.814 161 A HN 0.112 nan 8.150 nan 0.000 0.444 162 E N 0.084 120.272 120.200 -0.021 0.000 2.051 162 E HA -0.142 4.062 4.350 -0.243 0.000 0.192 162 E C 2.053 178.675 176.600 0.035 0.000 0.991 162 E CA 1.338 57.741 56.400 0.005 0.000 0.799 162 E CB -0.128 29.569 29.700 -0.006 0.000 0.748 162 E HN 0.524 nan 8.360 nan 0.000 0.449 163 E N 0.077 120.280 120.200 0.004 0.000 2.150 163 E HA -0.149 4.055 4.350 -0.243 0.000 0.193 163 E C 2.042 178.637 176.600 -0.008 0.000 0.985 163 E CA 0.445 56.862 56.400 0.029 0.000 0.814 163 E CB -0.171 29.484 29.700 -0.075 0.000 0.752 163 E HN 0.164 nan 8.360 nan 0.000 0.466 164 L N 0.885 122.062 121.223 -0.076 0.000 2.093 164 L HA -0.074 4.120 4.340 -0.243 0.000 0.208 164 L C 2.206 179.062 176.870 -0.024 0.000 1.085 164 L CA 1.688 56.479 54.840 -0.082 0.000 0.755 164 L CB -0.771 41.249 42.059 -0.066 0.000 0.904 164 L HN 0.030 nan 8.230 nan 0.000 0.435 165 A N -1.106 121.726 122.820 0.019 0.000 1.877 165 A HA -0.288 3.886 4.320 -0.243 0.000 0.216 165 A C 2.276 179.904 177.584 0.073 0.000 1.186 165 A CA 1.851 53.909 52.037 0.034 0.000 0.620 165 A CB -1.150 17.879 19.000 0.048 0.000 0.822 165 A HN 0.476 nan 8.150 nan 0.000 0.443 166 F N 2.089 122.037 119.950 -0.004 0.000 2.095 166 F HA -0.233 4.149 4.527 -0.242 0.000 0.298 166 F C 2.752 178.581 175.800 0.048 0.000 1.104 166 F CA 2.548 60.572 58.000 0.041 0.000 1.232 166 F CB -0.730 38.331 39.000 0.101 0.000 0.987 166 F HN 0.362 nan 8.300 nan 0.000 0.475 167 T N -2.628 111.933 114.554 0.011 0.000 2.821 167 T HA -0.213 3.991 4.350 -0.243 0.000 0.267 167 T C 1.723 176.252 174.700 -0.286 0.000 1.046 167 T CA 1.521 63.540 62.100 -0.135 0.000 1.139 167 T CB -0.878 67.920 68.868 -0.117 0.000 0.871 167 T HN 0.408 nan 8.240 nan 0.000 0.454 168 D N 2.048 122.310 120.400 -0.230 0.000 2.097 168 D HA -0.161 4.334 4.640 -0.243 0.000 0.195 168 D C 2.426 178.592 176.300 -0.223 0.000 0.989 168 D CA 1.878 55.734 54.000 -0.240 0.000 0.827 168 D CB -0.316 40.397 40.800 -0.147 0.000 0.966 168 D HN 0.573 nan 8.370 nan 0.000 0.456 169 S N -0.468 115.113 115.700 -0.198 0.000 2.370 169 S HA -0.185 4.139 4.470 -0.243 0.000 0.226 169 S C 2.032 176.499 174.600 -0.222 0.000 1.033 169 S CA 0.922 59.014 58.200 -0.181 0.000 1.011 169 S CB -0.682 62.425 63.200 -0.154 0.000 0.852 169 S HN 0.233 nan 8.310 nan 0.000 0.457 170 L N 1.329 122.361 121.223 -0.317 0.000 2.083 170 L HA 0.139 4.333 4.340 -0.243 0.000 0.209 170 L C 2.495 179.233 176.870 -0.220 0.000 1.083 170 L CA 1.360 56.037 54.840 -0.271 0.000 0.752 170 L CB -0.753 41.126 42.059 -0.299 0.000 0.899 170 L HN 0.366 nan 8.230 nan 0.000 0.433 171 I N -1.119 119.267 120.570 -0.307 0.000 2.252 171 I HA -0.265 3.759 4.170 -0.243 0.000 0.245 171 I C 2.398 178.394 176.117 -0.202 0.000 1.102 171 I CA 1.683 62.770 61.300 -0.355 0.000 1.385 171 I CB -0.478 37.119 38.000 -0.672 0.000 1.064 171 I HN 0.424 nan 8.210 nan 0.000 0.414 172 T N -0.885 113.566 114.554 -0.172 0.000 2.978 172 T HA -0.116 4.089 4.350 -0.243 0.000 0.262 172 T C 1.965 176.623 174.700 -0.071 0.000 1.063 172 T CA 0.550 62.589 62.100 -0.101 0.000 1.140 172 T CB -0.376 68.438 68.868 -0.090 0.000 0.886 172 T HN 0.408 nan 8.240 nan 0.000 0.470 173 R N 2.846 123.297 120.500 -0.083 0.000 2.148 173 R HA 0.034 4.228 4.340 -0.243 0.000 0.227 173 R C 0.378 176.656 176.300 -0.037 0.000 1.103 173 R CA 1.174 57.240 56.100 -0.057 0.000 0.983 173 R CB -0.547 29.713 30.300 -0.067 0.000 0.874 173 R HN 0.650 nan 8.270 nan 0.000 0.451 174 N N -2.447 116.230 118.700 -0.038 0.000 3.261 174 N HA 0.137 4.731 4.740 -0.243 0.000 0.248 174 N C -0.456 175.053 175.510 -0.003 0.000 1.498 174 N CA -0.183 52.861 53.050 -0.011 0.000 0.884 174 N CB -0.087 38.399 38.487 -0.002 0.000 1.428 174 N HN -0.124 nan 8.380 nan 0.000 0.517 175 F N -0.707 119.259 119.950 0.025 0.000 2.173 175 F HA 0.672 5.054 4.527 -0.243 0.000 0.219 175 F C 1.525 177.361 175.800 0.060 0.000 0.794 175 F CA -0.215 57.815 58.000 0.049 0.000 1.131 175 F CB -1.114 37.926 39.000 0.066 0.000 2.087 175 F HN 0.848 nan 8.300 nan 0.000 0.628 176 S N -0.025 115.729 115.700 0.089 0.000 3.608 176 S HA -0.204 4.120 4.470 -0.243 0.000 0.382 176 S C 0.163 174.836 174.600 0.121 0.000 0.945 176 S CA 0.904 59.171 58.200 0.112 0.000 1.256 176 S CB -2.031 61.232 63.200 0.105 0.000 0.913 176 S HN 0.707 nan 8.310 nan 0.000 0.518 177 N N -1.076 117.705 118.700 0.134 0.000 2.205 177 N HA 0.167 4.762 4.740 -0.243 0.000 0.201 177 N C 1.250 176.843 175.510 0.140 0.000 1.128 177 N CA -0.180 52.913 53.050 0.070 0.000 0.867 177 N CB 0.049 38.559 38.487 0.038 0.000 0.996 177 N HN 0.524 nan 8.380 nan 0.000 0.503 178 Y N 1.822 122.192 120.300 0.117 0.000 2.151 178 Y HA -0.261 4.137 4.550 -0.252 0.000 0.284 178 Y C 2.326 178.231 175.900 0.009 0.000 1.166 178 Y CA 1.618 59.777 58.100 0.098 0.000 1.163 178 Y CB -0.035 38.427 38.460 0.003 0.000 0.974 178 Y HN 0.022 nan 8.280 nan 0.000 0.511 179 S N -0.908 114.835 115.700 0.071 0.000 2.383 179 S HA -0.181 4.143 4.470 -0.243 0.000 0.227 179 S C 2.137 176.409 174.600 -0.548 0.000 1.026 179 S CA 1.285 59.329 58.200 -0.259 0.000 0.981 179 S CB -0.399 62.593 63.200 -0.347 0.000 0.818 179 S HN 0.452 nan 8.310 nan 0.000 0.472 180 S N 0.633 116.101 115.700 -0.387 0.000 2.355 180 S HA -0.082 4.243 4.470 -0.243 0.000 0.222 180 S C 1.452 175.798 174.600 -0.424 0.000 1.031 180 S CA 1.000 58.946 58.200 -0.423 0.000 0.993 180 S CB -0.471 62.520 63.200 -0.348 0.000 0.859 180 S HN 0.659 nan 8.310 nan 0.000 0.453 181 W N 1.118 122.196 121.300 -0.371 0.000 2.358 181 W HA -0.145 4.383 4.660 -0.220 0.000 0.303 181 W C 2.540 178.813 176.519 -0.409 0.000 1.208 181 W CA 1.263 58.275 57.345 -0.557 0.000 1.274 181 W CB -0.586 28.473 29.460 -0.668 0.000 1.138 181 W HN 0.473 nan 8.180 nan 0.000 0.515 182 H N -1.411 117.534 119.070 -0.208 0.000 2.319 182 H HA -0.316 4.093 4.556 -0.245 0.000 0.299 182 H C 2.096 177.368 175.328 -0.094 0.000 1.092 182 H CA 2.351 58.284 56.048 -0.192 0.000 1.302 182 H CB -0.874 28.764 29.762 -0.207 0.000 1.373 182 H HN 0.125 nan 8.280 nan 0.000 0.497 183 Y N 1.632 121.673 120.300 -0.433 0.000 2.181 183 Y HA -0.131 4.272 4.550 -0.244 0.000 0.288 183 Y C 2.441 178.190 175.900 -0.251 0.000 1.146 183 Y CA 1.682 59.553 58.100 -0.382 0.000 1.164 183 Y CB -0.452 37.789 38.460 -0.365 0.000 0.982 183 Y HN 0.192 nan 8.280 nan 0.000 0.515 184 R N -0.342 120.065 120.500 -0.156 0.000 2.105 184 R HA -0.168 4.027 4.340 -0.243 0.000 0.239 184 R C 2.580 178.912 176.300 0.054 0.000 1.135 184 R CA 1.758 57.809 56.100 -0.081 0.000 0.967 184 R CB -0.614 29.668 30.300 -0.030 0.000 0.861 184 R HN 0.473 nan 8.270 nan 0.000 0.442 185 S N -0.189 115.518 115.700 0.012 0.000 2.419 185 S HA -0.146 4.179 4.470 -0.243 0.000 0.233 185 S C 2.082 176.582 174.600 -0.168 0.000 1.016 185 S CA 1.223 59.307 58.200 -0.193 0.000 0.974 185 S CB -0.345 62.426 63.200 -0.714 0.000 0.786 185 S HN 0.384 nan 8.310 nan 0.000 0.492 186 C N 0.613 119.794 119.300 -0.199 0.000 2.504 186 C HA 0.406 4.720 4.460 -0.243 0.000 0.279 186 C C 2.570 177.536 174.990 -0.040 0.000 1.358 186 C CA -0.170 58.784 59.018 -0.108 0.000 1.747 186 C CB -1.369 26.305 27.740 -0.109 0.000 2.037 186 C HN 0.557 nan 8.230 nan 0.000 0.503 187 L N 0.292 121.458 121.223 -0.095 0.000 2.095 187 L HA -0.047 4.148 4.340 -0.243 0.000 0.204 187 L C 2.507 179.373 176.870 -0.006 0.000 1.080 187 L CA 1.131 55.902 54.840 -0.114 0.000 0.759 187 L CB -0.539 41.351 42.059 -0.281 0.000 0.914 187 L HN 0.324 nan 8.230 nan 0.000 0.439 188 L N -0.037 121.234 121.223 0.080 0.000 1.989 188 L HA -0.179 4.015 4.340 -0.243 0.000 0.211 188 L C -0.191 176.808 176.870 0.215 0.000 1.071 188 L CA 1.634 56.586 54.840 0.186 0.000 0.749 188 L CB -1.665 40.553 42.059 0.265 0.000 0.890 188 L HN 0.207 nan 8.230 nan 0.000 0.431 189 P HA -0.189 nan 4.420 nan 0.000 0.219 189 P C 1.340 178.696 177.300 0.093 0.000 1.146 189 P CA 1.256 64.449 63.100 0.155 0.000 0.808 189 P CB 0.002 31.791 31.700 0.149 0.000 0.779 190 Q N -1.016 118.812 119.800 0.046 0.000 2.137 190 Q HA -0.006 4.188 4.340 -0.243 0.000 0.198 190 Q C 2.068 178.029 176.000 -0.065 0.000 0.960 190 Q CA 0.867 56.667 55.803 -0.005 0.000 0.847 190 Q CB -0.507 28.218 28.738 -0.021 0.000 0.915 190 Q HN 0.300 nan 8.270 nan 0.000 0.448 191 L N 0.152 121.307 121.223 -0.114 0.000 2.275 191 L HA -0.120 4.075 4.340 -0.243 0.000 0.215 191 L C 0.582 177.067 176.870 -0.643 0.000 1.119 191 L CA 0.759 55.381 54.840 -0.362 0.000 0.790 191 L CB -0.027 41.780 42.059 -0.420 0.000 0.919 191 L HN 0.323 nan 8.230 nan 0.000 0.443 192 H N -0.482 118.592 119.070 0.007 0.000 2.439 192 H HA 0.272 4.682 4.556 -0.242 0.000 0.228 192 H C -2.325 173.008 175.328 0.008 0.000 1.423 192 H CA -1.670 54.381 56.048 0.005 0.000 1.386 192 H CB 0.275 30.039 29.762 0.003 0.000 1.641 192 H HN 0.049 nan 8.280 nan 0.000 0.508 193 P HA 0.081 nan 4.420 nan 0.000 0.286 193 P C -0.181 177.144 177.300 0.041 0.000 1.321 193 P CA -0.242 62.883 63.100 0.043 0.000 0.790 193 P CB 1.003 32.710 31.700 0.013 0.000 0.897 194 Q N 4.719 124.546 119.800 0.046 0.000 2.274 194 Q HA 0.709 4.903 4.340 -0.243 0.000 0.260 194 Q C -1.974 174.043 176.000 0.028 0.000 0.974 194 Q CA -1.691 54.131 55.803 0.033 0.000 0.876 194 Q CB 0.362 29.118 28.738 0.030 0.000 1.297 194 Q HN 0.311 nan 8.270 nan 0.000 0.446 203 L N 1.511 122.628 121.223 -0.177 0.000 2.436 203 L HA 0.619 4.813 4.340 -0.243 0.000 0.265 203 L C -1.760 175.006 176.870 -0.173 0.000 1.168 203 L CA -2.134 52.604 54.840 -0.171 0.000 0.815 203 L CB 0.805 42.726 42.059 -0.230 0.000 1.109 203 L HN 0.366 nan 8.230 nan 0.000 0.462 204 P HA 0.020 nan 4.420 nan 0.000 0.267 204 P C 0.512 177.708 177.300 -0.172 0.000 1.200 204 P CA -0.136 62.858 63.100 -0.177 0.000 0.772 204 P CB 0.541 32.102 31.700 -0.232 0.000 0.855 205 E N 2.566 122.691 120.200 -0.125 0.000 2.110 205 E HA -0.261 3.943 4.350 -0.243 0.000 0.193 205 E C 1.589 178.129 176.600 -0.100 0.000 0.988 205 E CA 1.280 57.615 56.400 -0.109 0.000 0.804 205 E CB -0.172 29.480 29.700 -0.080 0.000 0.745 205 E HN 0.462 nan 8.360 nan 0.000 0.458 206 N N 0.499 119.142 118.700 -0.094 0.000 2.120 206 N HA -0.157 4.437 4.740 -0.243 0.000 0.188 206 N C 1.885 177.345 175.510 -0.084 0.000 1.024 206 N CA 1.682 54.688 53.050 -0.073 0.000 0.852 206 N CB -0.587 37.868 38.487 -0.054 0.000 1.003 206 N HN 0.125 nan 8.380 nan 0.000 0.424 207 V N 1.156 120.982 119.914 -0.147 0.000 2.343 207 V HA -0.162 3.812 4.120 -0.243 0.000 0.247 207 V C 2.635 178.669 176.094 -0.100 0.000 1.051 207 V CA 1.118 63.326 62.300 -0.152 0.000 1.036 207 V CB -0.726 30.885 31.823 -0.353 0.000 0.654 207 V HN 0.186 nan 8.190 nan 0.000 0.451 208 L N -0.403 120.740 121.223 -0.134 0.000 2.017 208 L HA -0.133 4.061 4.340 -0.243 0.000 0.208 208 L C 2.206 179.026 176.870 -0.083 0.000 1.073 208 L CA 1.851 56.610 54.840 -0.135 0.000 0.745 208 L CB -0.576 41.377 42.059 -0.176 0.000 0.894 208 L HN 0.204 nan 8.230 nan 0.000 0.432 209 L N -1.012 120.171 121.223 -0.066 0.000 2.046 209 L HA -0.256 3.939 4.340 -0.243 0.000 0.208 209 L C 2.566 179.430 176.870 -0.010 0.000 1.077 209 L CA 1.415 56.234 54.840 -0.035 0.000 0.747 209 L CB -0.580 41.460 42.059 -0.031 0.000 0.896 209 L HN 0.242 nan 8.230 nan 0.000 0.432 210 K N -0.413 119.984 120.400 -0.005 0.000 2.057 210 K HA -0.167 4.008 4.320 -0.243 0.000 0.207 210 K C 2.139 178.770 176.600 0.051 0.000 1.049 210 K CA 1.074 57.372 56.287 0.019 0.000 0.931 210 K CB -0.010 32.502 32.500 0.021 0.000 0.714 210 K HN 0.167 nan 8.250 nan 0.000 0.440 211 E N 0.982 121.223 120.200 0.069 0.000 2.077 211 E HA -0.141 4.063 4.350 -0.243 0.000 0.193 211 E C 2.064 178.741 176.600 0.129 0.000 0.989 211 E CA 0.915 57.410 56.400 0.157 0.000 0.800 211 E CB -0.165 29.646 29.700 0.187 0.000 0.746 211 E HN 0.284 nan 8.360 nan 0.000 0.452 212 L N 0.617 121.870 121.223 0.049 0.000 2.083 212 L HA -0.200 3.995 4.340 -0.243 0.000 0.209 212 L C 2.601 179.479 176.870 0.014 0.000 1.083 212 L CA 1.356 56.224 54.840 0.048 0.000 0.752 212 L CB -0.293 41.782 42.059 0.027 0.000 0.899 212 L HN 0.166 nan 8.230 nan 0.000 0.433 213 E N 0.257 120.464 120.200 0.011 0.000 2.051 213 E HA -0.272 3.932 4.350 -0.243 0.000 0.192 213 E C 2.218 178.797 176.600 -0.035 0.000 0.991 213 E CA 1.134 57.527 56.400 -0.011 0.000 0.799 213 E CB -0.026 29.679 29.700 0.007 0.000 0.748 213 E HN 0.268 nan 8.360 nan 0.000 0.449 214 L N 0.298 121.536 121.223 0.026 0.000 2.017 214 L HA -0.130 4.065 4.340 -0.243 0.000 0.208 214 L C 2.377 179.279 176.870 0.054 0.000 1.073 214 L CA 1.386 56.268 54.840 0.070 0.000 0.745 214 L CB -0.508 41.649 42.059 0.162 0.000 0.894 214 L HN 0.131 nan 8.230 nan 0.000 0.432 215 V N -0.876 119.034 119.914 -0.006 0.000 2.548 215 V HA -0.281 3.694 4.120 -0.243 0.000 0.249 215 V C 2.487 178.086 176.094 -0.826 0.000 1.055 215 V CA 1.973 64.101 62.300 -0.287 0.000 1.065 215 V CB -0.054 31.623 31.823 -0.242 0.000 0.681 215 V HN 0.742 nan 8.190 nan 0.000 0.462 216 Q N -0.042 119.247 119.800 -0.853 0.000 2.084 216 Q HA -0.233 3.961 4.340 -0.243 0.000 0.202 216 Q C 2.052 177.426 176.000 -1.042 0.000 0.978 216 Q CA 2.416 57.341 55.803 -1.462 0.000 0.844 216 Q CB -0.232 28.162 28.738 -0.573 0.000 0.898 216 Q HN 0.800 nan 8.270 nan 0.000 0.426 217 N N -0.207 118.240 118.700 -0.422 0.000 2.061 217 N HA -0.252 4.342 4.740 -0.243 0.000 0.193 217 N C 1.815 177.187 175.510 -0.231 0.000 1.030 217 N CA 0.983 53.921 53.050 -0.186 0.000 0.856 217 N CB -0.232 38.207 38.487 -0.081 0.000 1.023 217 N HN 0.312 nan 8.380 nan 0.000 0.424 218 A N 1.666 124.314 122.820 -0.287 0.000 1.851 218 A HA -0.185 3.989 4.320 -0.243 0.000 0.216 218 A C 1.903 179.336 177.584 -0.252 0.000 1.195 218 A CA 1.796 53.736 52.037 -0.162 0.000 0.622 218 A CB -1.091 17.927 19.000 0.030 0.000 0.831 218 A HN 0.524 nan 8.150 nan 0.000 0.444 219 F N -2.877 116.766 119.950 -0.511 0.000 2.558 219 F HA 0.237 4.659 4.527 -0.175 0.000 0.298 219 F C 1.330 176.884 175.800 -0.410 0.000 1.119 219 F CA -0.203 57.360 58.000 -0.729 0.000 1.451 219 F CB -0.795 37.183 39.000 -1.703 0.000 1.091 219 F HN 0.081 nan 8.300 nan 0.000 0.563 220 F N 0.971 120.869 119.950 -0.087 0.000 2.664 220 F HA 0.092 4.475 4.527 -0.240 0.000 0.296 220 F C 2.249 178.061 175.800 0.021 0.000 1.125 220 F CA 0.570 58.590 58.000 0.034 0.000 1.444 220 F CB -1.280 37.706 39.000 -0.022 0.000 1.114 220 F HN -0.013 nan 8.300 nan 0.000 0.576 221 T N -1.512 113.119 114.554 0.128 0.000 2.851 221 T HA -0.096 4.108 4.350 -0.243 0.000 0.262 221 T C 0.305 175.069 174.700 0.106 0.000 1.043 221 T CA 1.293 63.449 62.100 0.094 0.000 1.140 221 T CB -0.118 68.775 68.868 0.043 0.000 0.872 221 T HN -0.054 nan 8.240 nan 0.000 0.446 222 D N 0.786 121.247 120.400 0.101 0.000 2.346 222 D HA 0.280 4.774 4.640 -0.243 0.000 0.255 222 D C -2.280 174.124 176.300 0.174 0.000 1.276 222 D CA -2.260 51.816 54.000 0.127 0.000 0.941 222 D CB 1.624 42.482 40.800 0.097 0.000 1.199 222 D HN -0.013 nan 8.370 nan 0.000 0.537 223 P HA 0.067 nan 4.420 nan 0.000 0.241 223 P C 0.636 178.247 177.300 0.518 0.000 1.191 223 P CA 0.285 63.655 63.100 0.450 0.000 0.771 223 P CB 0.450 32.434 31.700 0.475 0.000 0.929 224 N N 0.054 118.955 118.700 0.335 0.000 2.446 224 N HA -0.056 4.538 4.740 -0.243 0.000 0.179 224 N C 0.290 175.929 175.510 0.215 0.000 1.054 224 N CA 0.551 53.783 53.050 0.303 0.000 0.905 224 N CB -0.586 38.038 38.487 0.229 0.000 0.973 224 N HN 0.232 nan 8.380 nan 0.000 0.448 225 D N 1.678 122.177 120.400 0.165 0.000 2.346 225 D HA -0.048 4.447 4.640 -0.243 0.000 0.267 225 D C 1.527 177.820 176.300 -0.011 0.000 1.320 225 D CA -0.150 53.898 54.000 0.081 0.000 0.951 225 D CB 0.512 41.356 40.800 0.073 0.000 1.079 225 D HN 0.243 nan 8.370 nan 0.000 0.509 226 Q N 2.493 122.217 119.800 -0.126 0.000 2.226 226 Q HA -0.236 3.959 4.340 -0.243 0.000 0.204 226 Q C 1.456 177.460 176.000 0.007 0.000 0.975 226 Q CA 1.555 57.091 55.803 -0.446 0.000 0.866 226 Q CB -0.227 28.205 28.738 -0.509 0.000 0.915 226 Q HN 0.487 nan 8.270 nan 0.000 0.440 227 S N 0.809 116.588 115.700 0.132 0.000 2.368 227 S HA -0.064 4.261 4.470 -0.243 0.000 0.224 227 S C 2.210 176.719 174.600 -0.151 0.000 1.029 227 S CA 0.848 59.168 58.200 0.200 0.000 0.988 227 S CB -0.536 62.848 63.200 0.307 0.000 0.838 227 S HN 0.546 nan 8.310 nan 0.000 0.462 228 A N 0.844 123.476 122.820 -0.314 0.000 1.933 228 A HA 0.007 4.181 4.320 -0.243 0.000 0.218 228 A C 1.923 179.326 177.584 -0.302 0.000 1.175 228 A CA 1.283 52.954 52.037 -0.610 0.000 0.628 228 A CB -1.344 17.373 19.000 -0.472 0.000 0.814 228 A HN 0.796 nan 8.150 nan 0.000 0.444 229 W N -1.590 119.613 121.300 -0.162 0.000 2.388 229 W HA -0.045 4.571 4.660 -0.074 0.000 0.294 229 W C 1.975 178.437 176.519 -0.094 0.000 1.212 229 W CA 0.447 57.661 57.345 -0.217 0.000 1.271 229 W CB -0.528 28.693 29.460 -0.397 0.000 1.126 229 W HN 0.330 nan 8.180 nan 0.000 0.535 230 F N -1.472 118.560 119.950 0.137 0.000 2.146 230 F HA -0.234 4.194 4.527 -0.165 0.000 0.298 230 F C 2.349 178.233 175.800 0.141 0.000 1.096 230 F CA 1.643 59.743 58.000 0.167 0.000 1.275 230 F CB -1.108 38.025 39.000 0.221 0.000 1.008 230 F HN -0.148 nan 8.300 nan 0.000 0.480 231 Y N -0.365 119.960 120.300 0.041 0.000 2.242 231 Y HA -0.276 4.125 4.550 -0.248 0.000 0.291 231 Y C 2.879 178.837 175.900 0.097 0.000 1.137 231 Y CA 2.007 60.088 58.100 -0.032 0.000 1.181 231 Y CB -0.746 37.440 38.460 -0.456 0.000 0.989 231 Y HN 0.129 nan 8.280 nan 0.000 0.527 232 H N 0.439 119.532 119.070 0.039 0.000 2.353 232 H HA -0.187 4.213 4.556 -0.260 0.000 0.300 232 H C 2.443 177.787 175.328 0.027 0.000 1.090 232 H CA 1.875 57.938 56.048 0.025 0.000 1.327 232 H CB -0.093 29.744 29.762 0.125 0.000 1.383 232 H HN 0.336 nan 8.280 nan 0.000 0.508 233 R N -0.409 120.164 120.500 0.122 0.000 2.105 233 R HA -0.198 3.996 4.340 -0.243 0.000 0.239 233 R C 2.391 178.715 176.300 0.040 0.000 1.135 233 R CA 1.927 58.067 56.100 0.067 0.000 0.967 233 R CB -0.571 29.805 30.300 0.126 0.000 0.861 233 R HN 0.385 nan 8.270 nan 0.000 0.442 234 W N 1.124 122.352 121.300 -0.121 0.000 2.355 234 W HA -0.165 4.342 4.660 -0.255 0.000 0.309 234 W C 1.522 177.896 176.519 -0.243 0.000 1.206 234 W CA 1.450 58.698 57.345 -0.162 0.000 1.284 234 W CB -0.463 28.880 29.460 -0.196 0.000 1.145 234 W HN 0.054 nan 8.180 nan 0.000 0.502 235 L N 0.080 121.026 121.223 -0.462 0.000 2.079 235 L HA -0.252 3.943 4.340 -0.243 0.000 0.210 235 L C 2.408 178.984 176.870 -0.491 0.000 1.081 235 L CA 0.784 55.243 54.840 -0.636 0.000 0.752 235 L CB -1.142 40.629 42.059 -0.480 0.000 0.896 235 L HN 0.035 nan 8.230 nan 0.000 0.433 236 L N 0.063 121.034 121.223 -0.420 0.000 2.191 236 L HA -0.110 4.084 4.340 -0.243 0.000 0.212 236 L C 2.401 179.132 176.870 -0.230 0.000 1.103 236 L CA 1.883 56.539 54.840 -0.306 0.000 0.769 236 L CB -1.306 40.597 42.059 -0.259 0.000 0.908 236 L HN 0.198 nan 8.230 nan 0.000 0.438 237 G N -2.160 106.497 108.800 -0.239 0.000 2.603 237 G HA2 0.048 3.863 3.960 -0.243 0.000 0.214 237 G HA3 0.048 3.863 3.960 -0.243 0.000 0.214 237 G C 1.352 176.094 174.900 -0.263 0.000 1.140 237 G CA 0.440 45.428 45.100 -0.186 0.000 0.800 237 G HN 0.417 nan 8.290 nan 0.000 0.533 238 A N 0.592 123.143 122.820 -0.448 0.000 2.276 238 A HA 0.559 4.734 4.320 -0.243 0.000 0.212 238 A C 1.500 178.889 177.584 -0.324 0.000 1.230 238 A CA 0.664 52.406 52.037 -0.491 0.000 0.844 238 A CB -0.398 18.068 19.000 -0.890 0.000 0.860 238 A HN 0.439 nan 8.150 nan 0.000 0.486 239 G N -0.882 107.772 108.800 -0.242 0.000 2.531 239 G HA2 0.352 4.166 3.960 -0.243 0.000 0.253 239 G HA3 0.352 4.166 3.960 -0.243 0.000 0.253 239 G C 0.894 175.717 174.900 -0.127 0.000 1.439 239 G CA 0.569 45.563 45.100 -0.177 0.000 1.056 239 G HN 0.676 nan 8.290 nan 0.000 0.555 240 S N -2.063 113.578 115.700 -0.098 0.000 2.603 240 S HA 0.539 4.863 4.470 -0.243 0.000 0.232 240 S C 0.768 175.334 174.600 -0.056 0.000 1.016 240 S CA 0.638 58.795 58.200 -0.072 0.000 0.976 240 S CB 0.301 63.463 63.200 -0.063 0.000 0.921 240 S HN 2.288 nan 8.310 nan 0.000 0.516 241 G N 0.351 109.115 108.800 -0.060 0.000 2.525 241 G HA2 0.328 4.142 3.960 -0.243 0.000 0.685 241 G HA3 0.328 4.142 3.960 -0.243 0.000 0.685 241 G C 0.234 175.110 174.900 -0.041 0.000 1.285 241 G CA -0.117 44.955 45.100 -0.047 0.000 0.849 241 G HN 0.559 nan 8.290 nan 0.000 0.653 242 R N -0.945 119.535 120.500 -0.034 0.000 2.115 242 R HA 0.247 4.441 4.340 -0.243 0.000 0.230 242 R C 2.955 179.244 176.300 -0.018 0.000 1.111 242 R CA 3.088 59.172 56.100 -0.026 0.000 0.976 242 R CB -1.452 28.835 30.300 -0.022 0.000 0.870 242 R HN 2.305 nan 8.270 nan 0.000 0.445 243 C N 0.695 119.984 119.300 -0.018 0.000 2.576 243 C HA 0.321 4.636 4.460 -0.243 0.000 0.267 243 C C 1.758 176.736 174.990 -0.020 0.000 1.364 243 C CA 0.529 59.537 59.018 -0.017 0.000 1.723 243 C CB 0.110 27.840 27.740 -0.016 0.000 1.778 243 C HN 0.545 nan 8.230 nan 0.000 0.572 244 E N 0.405 120.591 120.200 -0.024 0.000 2.501 244 E HA 0.218 4.423 4.350 -0.243 0.000 0.200 244 E C -0.002 176.581 176.600 -0.028 0.000 1.016 244 E CA 0.007 56.391 56.400 -0.027 0.000 0.921 244 E CB 0.113 29.795 29.700 -0.031 0.000 1.034 244 E HN 0.708 nan 8.360 nan 0.000 0.468 245 L N 2.886 124.094 121.223 -0.025 0.000 2.562 245 L HA -0.019 4.175 4.340 -0.243 0.000 0.271 245 L C 1.051 177.909 176.870 -0.020 0.000 1.167 245 L CA 0.008 54.833 54.840 -0.024 0.000 0.917 245 L CB 0.114 42.163 42.059 -0.016 0.000 1.187 245 L HN 0.038 nan 8.230 nan 0.000 0.482 246 S N 2.283 117.969 115.700 -0.024 0.000 2.580 246 S HA 0.065 4.389 4.470 -0.243 0.000 0.266 246 S C 1.417 176.009 174.600 -0.013 0.000 1.354 246 S CA -0.391 57.797 58.200 -0.019 0.000 1.008 246 S CB 1.405 64.591 63.200 -0.023 0.000 0.898 246 S HN 0.495 nan 8.310 nan 0.000 0.555 247 V N -0.711 119.197 119.914 -0.010 0.000 2.407 247 V HA -0.150 3.825 4.120 -0.243 0.000 0.248 247 V C 2.321 178.413 176.094 -0.003 0.000 1.055 247 V CA 2.156 64.453 62.300 -0.005 0.000 1.049 247 V CB -1.499 30.322 31.823 -0.004 0.000 0.662 247 V HN 1.027 nan 8.190 nan 0.000 0.455 248 E N 0.797 120.993 120.200 -0.007 0.000 2.072 248 E HA -0.249 3.956 4.350 -0.243 0.000 0.190 248 E C 2.357 178.954 176.600 -0.005 0.000 0.982 248 E CA 1.474 57.870 56.400 -0.005 0.000 0.803 248 E CB -0.195 29.500 29.700 -0.009 0.000 0.755 248 E HN 0.711 nan 8.360 nan 0.000 0.453 249 K N 0.172 120.564 120.400 -0.013 0.000 2.057 249 K HA -0.114 4.060 4.320 -0.243 0.000 0.206 249 K C 2.324 178.919 176.600 -0.007 0.000 1.050 249 K CA 1.293 57.570 56.287 -0.017 0.000 0.935 249 K CB -0.219 32.261 32.500 -0.033 0.000 0.715 249 K HN 0.022 nan 8.250 nan 0.000 0.439 250 S N -0.166 115.532 115.700 -0.003 0.000 2.365 250 S HA -0.159 4.165 4.470 -0.243 0.000 0.225 250 S C 1.737 176.348 174.600 0.018 0.000 1.039 250 S CA 2.186 60.391 58.200 0.008 0.000 1.033 250 S CB -0.481 62.725 63.200 0.010 0.000 0.887 250 S HN 0.484 nan 8.310 nan 0.000 0.447 251 T N 1.327 115.891 114.554 0.016 0.000 2.821 251 T HA 0.002 4.206 4.350 -0.243 0.000 0.267 251 T C 1.848 176.564 174.700 0.027 0.000 1.046 251 T CA 1.276 63.389 62.100 0.022 0.000 1.139 251 T CB -0.402 68.476 68.868 0.016 0.000 0.871 251 T HN 0.264 nan 8.240 nan 0.000 0.454 252 V N 1.621 121.549 119.914 0.024 0.000 2.295 252 V HA -0.110 3.865 4.120 -0.243 0.000 0.246 252 V C 2.481 178.605 176.094 0.051 0.000 1.049 252 V CA 1.482 63.803 62.300 0.034 0.000 1.024 252 V CB -0.640 31.197 31.823 0.023 0.000 0.648 252 V HN 0.437 nan 8.190 nan 0.000 0.447 253 L N -0.623 120.622 121.223 0.037 0.000 2.046 253 L HA -0.185 4.010 4.340 -0.243 0.000 0.208 253 L C 2.779 179.670 176.870 0.035 0.000 1.077 253 L CA 1.356 56.220 54.840 0.040 0.000 0.747 253 L CB -0.703 41.362 42.059 0.010 0.000 0.896 253 L HN 0.332 nan 8.230 nan 0.000 0.432 254 Q N -0.655 119.164 119.800 0.031 0.000 2.124 254 Q HA -0.207 3.988 4.340 -0.243 0.000 0.202 254 Q C 2.459 178.484 176.000 0.041 0.000 0.977 254 Q CA 1.834 57.656 55.803 0.032 0.000 0.850 254 Q CB -0.363 28.404 28.738 0.048 0.000 0.901 254 Q HN 0.406 nan 8.270 nan 0.000 0.429 255 S N 0.529 116.261 115.700 0.052 0.000 2.368 255 S HA -0.143 4.182 4.470 -0.243 0.000 0.224 255 S C 1.720 176.381 174.600 0.102 0.000 1.029 255 S CA 0.942 59.180 58.200 0.063 0.000 0.988 255 S CB 0.061 63.296 63.200 0.059 0.000 0.838 255 S HN 0.330 nan 8.310 nan 0.000 0.462 256 E N 0.351 120.629 120.200 0.131 0.000 2.085 256 E HA -0.173 4.031 4.350 -0.243 0.000 0.194 256 E C 2.060 178.763 176.600 0.171 0.000 0.994 256 E CA 1.306 57.830 56.400 0.206 0.000 0.801 256 E CB -0.319 29.509 29.700 0.213 0.000 0.743 256 E HN 0.408 nan 8.360 nan 0.000 0.453 257 L N 1.735 123.002 121.223 0.074 0.000 2.012 257 L HA -0.193 4.001 4.340 -0.243 0.000 0.210 257 L C 2.005 178.890 176.870 0.025 0.000 1.073 257 L CA 1.867 56.706 54.840 -0.001 0.000 0.748 257 L CB -0.330 41.675 42.059 -0.089 0.000 0.891 257 L HN -0.040 nan 8.230 nan 0.000 0.431 258 E N -0.533 119.693 120.200 0.043 0.000 2.106 258 E HA -0.115 4.090 4.350 -0.243 0.000 0.192 258 E C 2.279 178.911 176.600 0.053 0.000 0.984 258 E CA 1.290 57.716 56.400 0.042 0.000 0.806 258 E CB -0.332 29.388 29.700 0.034 0.000 0.750 258 E HN 0.510 nan 8.360 nan 0.000 0.458 259 S N 0.347 116.099 115.700 0.087 0.000 2.402 259 S HA -0.118 4.206 4.470 -0.243 0.000 0.229 259 S C 2.147 176.862 174.600 0.192 0.000 1.021 259 S CA 0.722 58.948 58.200 0.045 0.000 0.974 259 S CB -0.223 63.013 63.200 0.059 0.000 0.800 259 S HN 0.326 nan 8.310 nan 0.000 0.484 260 C N 1.671 121.160 119.300 0.314 0.000 2.466 260 C HA 0.034 4.349 4.460 -0.243 0.000 0.278 260 C C 2.539 177.626 174.990 0.161 0.000 1.288 260 C CA 0.430 59.630 59.018 0.302 0.000 1.722 260 C CB -0.869 26.973 27.740 0.170 0.000 2.017 260 C HN 0.582 nan 8.230 nan 0.000 0.488 261 K N 0.926 121.383 120.400 0.095 0.000 2.103 261 K HA -0.136 4.039 4.320 -0.243 0.000 0.207 261 K C 2.306 178.958 176.600 0.086 0.000 1.048 261 K CA 1.945 58.288 56.287 0.093 0.000 0.930 261 K CB -0.263 32.285 32.500 0.080 0.000 0.716 261 K HN 0.677 nan 8.250 nan 0.000 0.444 262 E N 1.593 121.830 120.200 0.061 0.000 2.038 262 E HA -0.197 4.007 4.350 -0.243 0.000 0.195 262 E C 1.864 178.498 176.600 0.056 0.000 1.000 262 E CA 1.565 57.981 56.400 0.027 0.000 0.803 262 E CB -0.935 28.738 29.700 -0.044 0.000 0.750 262 E HN 0.223 nan 8.360 nan 0.000 0.448 263 L N 0.783 122.072 121.223 0.110 0.000 2.079 263 L HA -0.189 4.005 4.340 -0.243 0.000 0.210 263 L C 2.708 179.668 176.870 0.150 0.000 1.081 263 L CA 2.810 57.762 54.840 0.187 0.000 0.752 263 L CB -0.467 41.832 42.059 0.400 0.000 0.896 263 L HN 0.574 nan 8.230 nan 0.000 0.433 264 Q N -0.710 119.167 119.800 0.129 0.000 2.135 264 Q HA -0.261 3.934 4.340 -0.243 0.000 0.204 264 Q C 2.103 178.147 176.000 0.074 0.000 0.981 264 Q CA 2.005 57.866 55.803 0.097 0.000 0.856 264 Q CB -0.086 28.722 28.738 0.117 0.000 0.902 264 Q HN 0.672 nan 8.270 nan 0.000 0.425 265 E N -0.019 120.222 120.200 0.068 0.000 2.051 265 E HA -0.166 4.039 4.350 -0.243 0.000 0.192 265 E C 2.102 178.732 176.600 0.050 0.000 0.991 265 E CA 1.137 57.566 56.400 0.049 0.000 0.799 265 E CB -0.036 29.688 29.700 0.040 0.000 0.748 265 E HN 0.418 nan 8.360 nan 0.000 0.449 266 L N 0.460 121.720 121.223 0.062 0.000 2.217 266 L HA -0.066 4.129 4.340 -0.243 0.000 0.211 266 L C 0.611 177.527 176.870 0.076 0.000 1.107 266 L CA 0.767 55.646 54.840 0.066 0.000 0.783 266 L CB 0.012 42.117 42.059 0.075 0.000 0.919 266 L HN -0.053 nan 8.230 nan 0.000 0.442 267 E N -0.640 119.612 120.200 0.086 0.000 2.873 267 E HA 0.203 4.408 4.350 -0.243 0.000 0.232 267 E C -1.986 174.648 176.600 0.057 0.000 1.123 267 E CA -1.503 54.947 56.400 0.083 0.000 0.809 267 E CB 1.276 31.049 29.700 0.122 0.000 1.366 267 E HN 0.016 nan 8.360 nan 0.000 0.400 268 P HA -0.071 nan 4.420 nan 0.000 0.226 268 P C 0.757 178.057 177.300 -0.000 0.000 1.153 268 P CA 0.884 63.994 63.100 0.017 0.000 0.777 268 P CB 0.540 32.247 31.700 0.011 0.000 0.794 269 E N -1.438 118.765 120.200 0.005 0.000 2.474 269 E HA 0.036 4.240 4.350 -0.243 0.000 0.195 269 E C 0.382 176.962 176.600 -0.034 0.000 1.039 269 E CA -0.020 56.371 56.400 -0.014 0.000 0.881 269 E CB -0.421 29.280 29.700 0.002 0.000 0.970 269 E HN 0.237 nan 8.360 nan 0.000 0.486 270 N N 2.375 121.065 118.700 -0.018 0.000 2.399 270 N HA -0.033 4.562 4.740 -0.243 0.000 0.259 270 N C 0.953 176.356 175.510 -0.178 0.000 1.160 270 N CA 0.151 53.180 53.050 -0.036 0.000 0.946 270 N CB 0.924 39.442 38.487 0.051 0.000 1.156 270 N HN -0.011 nan 8.380 nan 0.000 0.489 271 K N 3.664 123.861 120.400 -0.340 0.000 2.228 271 K HA 0.010 4.185 4.320 -0.243 0.000 0.202 271 K C 1.373 177.602 176.600 -0.618 0.000 1.051 271 K CA 0.892 56.895 56.287 -0.474 0.000 0.960 271 K CB -0.241 31.925 32.500 -0.556 0.000 0.743 271 K HN 0.457 nan 8.250 nan 0.000 0.458 272 W N 0.657 121.600 121.300 -0.595 0.000 2.363 272 W HA -0.127 4.360 4.660 -0.289 0.000 0.296 272 W C 2.443 178.155 176.519 -1.344 0.000 1.212 272 W CA 0.601 57.291 57.345 -1.092 0.000 1.260 272 W CB -0.923 27.423 29.460 -1.858 0.000 1.131 272 W HN 0.299 nan 8.180 nan 0.000 0.530 273 C N 0.431 119.181 119.300 -0.917 0.000 2.446 273 C HA -0.119 4.195 4.460 -0.243 0.000 0.277 273 C C 2.570 177.349 174.990 -0.353 0.000 1.275 273 C CA 0.990 59.621 59.018 -0.646 0.000 1.727 273 C CB -1.312 26.294 27.740 -0.224 0.000 2.010 273 C HN 0.334 nan 8.230 nan 0.000 0.486 274 L N 0.337 121.399 121.223 -0.270 0.000 2.027 274 L HA -0.098 4.096 4.340 -0.243 0.000 0.206 274 L C 2.552 179.283 176.870 -0.233 0.000 1.074 274 L CA 1.111 55.862 54.840 -0.148 0.000 0.745 274 L CB -0.846 41.171 42.059 -0.070 0.000 0.898 274 L HN 0.348 nan 8.230 nan 0.000 0.433 275 L N -0.399 120.659 121.223 -0.274 0.000 2.046 275 L HA -0.171 4.023 4.340 -0.243 0.000 0.208 275 L C 2.439 179.193 176.870 -0.193 0.000 1.077 275 L CA 2.064 56.768 54.840 -0.226 0.000 0.747 275 L CB -0.803 41.142 42.059 -0.189 0.000 0.896 275 L HN 0.150 nan 8.230 nan 0.000 0.432 276 T N -0.203 114.218 114.554 -0.221 0.000 2.821 276 T HA -0.128 4.076 4.350 -0.243 0.000 0.267 276 T C 1.999 176.615 174.700 -0.141 0.000 1.046 276 T CA 1.771 63.802 62.100 -0.115 0.000 1.139 276 T CB -0.323 68.483 68.868 -0.104 0.000 0.871 276 T HN 0.304 nan 8.240 nan 0.000 0.454 277 I N 0.723 121.141 120.570 -0.253 0.000 2.151 277 I HA -0.196 3.828 4.170 -0.243 0.000 0.243 277 I C 2.233 178.104 176.117 -0.410 0.000 1.080 277 I CA 1.451 62.520 61.300 -0.385 0.000 1.339 277 I CB -0.393 37.207 38.000 -0.666 0.000 1.039 277 I HN 0.220 nan 8.210 nan 0.000 0.409 278 I N 0.253 120.592 120.570 -0.385 0.000 2.163 278 I HA -0.326 3.699 4.170 -0.243 0.000 0.243 278 I C 2.389 178.395 176.117 -0.185 0.000 1.085 278 I CA 1.561 62.679 61.300 -0.303 0.000 1.347 278 I CB -0.320 37.459 38.000 -0.368 0.000 1.044 278 I HN 0.211 nan 8.210 nan 0.000 0.408 279 L N -0.128 121.027 121.223 -0.113 0.000 2.093 279 L HA -0.195 3.999 4.340 -0.243 0.000 0.208 279 L C 2.489 179.298 176.870 -0.101 0.000 1.085 279 L CA 1.092 55.898 54.840 -0.057 0.000 0.755 279 L CB -0.471 41.601 42.059 0.021 0.000 0.904 279 L HN 0.272 nan 8.230 nan 0.000 0.435 280 L N -0.932 120.225 121.223 -0.111 0.000 2.027 280 L HA -0.217 3.977 4.340 -0.243 0.000 0.206 280 L C 2.680 179.429 176.870 -0.201 0.000 1.074 280 L CA 1.373 56.143 54.840 -0.117 0.000 0.745 280 L CB -0.326 41.675 42.059 -0.096 0.000 0.898 280 L HN 0.274 nan 8.230 nan 0.000 0.433 281 M N -1.230 118.186 119.600 -0.307 0.000 2.159 281 M HA -0.180 4.154 4.480 -0.243 0.000 0.263 281 M C 2.431 178.633 176.300 -0.162 0.000 1.063 281 M CA 1.410 56.474 55.300 -0.394 0.000 1.110 281 M CB -0.398 31.919 32.600 -0.472 0.000 1.374 281 M HN 0.148 nan 8.290 nan 0.000 0.411 282 R N 0.350 120.732 120.500 -0.198 0.000 2.083 282 R HA -0.105 4.090 4.340 -0.243 0.000 0.237 282 R C 2.223 178.436 176.300 -0.144 0.000 1.137 282 R CA 1.837 57.798 56.100 -0.232 0.000 0.951 282 R CB -1.006 29.048 30.300 -0.409 0.000 0.851 282 R HN 0.421 nan 8.270 nan 0.000 0.434 283 A N 0.552 123.299 122.820 -0.122 0.000 2.015 283 A HA -0.059 4.115 4.320 -0.243 0.000 0.219 283 A C 2.287 179.844 177.584 -0.046 0.000 1.163 283 A CA 0.951 52.938 52.037 -0.085 0.000 0.646 283 A CB -0.245 18.704 19.000 -0.085 0.000 0.806 283 A HN 0.171 nan 8.150 nan 0.000 0.448 284 L N -1.765 119.443 121.223 -0.024 0.000 2.121 284 L HA 0.147 4.341 4.340 -0.243 0.000 0.200 284 L C 0.216 177.148 176.870 0.105 0.000 1.077 284 L CA 0.821 55.692 54.840 0.051 0.000 0.766 284 L CB 0.295 42.404 42.059 0.084 0.000 0.931 284 L HN 0.290 nan 8.230 nan 0.000 0.452 285 D N -2.121 118.382 120.400 0.171 0.000 2.349 285 D HA 0.100 4.594 4.640 -0.243 0.000 0.224 285 D C -2.198 174.190 176.300 0.146 0.000 1.323 285 D CA -0.949 53.133 54.000 0.136 0.000 0.917 285 D CB 1.209 42.064 40.800 0.091 0.000 1.524 285 D HN -0.221 nan 8.370 nan 0.000 0.505 286 P HA -0.111 nan 4.420 nan 0.000 0.214 286 P C 1.901 179.233 177.300 0.054 0.000 1.163 286 P CA 0.934 64.048 63.100 0.024 0.000 0.889 286 P CB 0.454 32.135 31.700 -0.032 0.000 0.790 287 L N -1.921 119.326 121.223 0.039 0.000 2.056 287 L HA -0.131 4.064 4.340 -0.243 0.000 0.207 287 L C 2.447 179.318 176.870 0.001 0.000 1.078 287 L CA 0.900 55.757 54.840 0.028 0.000 0.749 287 L CB -1.020 41.064 42.059 0.042 0.000 0.901 287 L HN -0.015 nan 8.230 nan 0.000 0.433 288 L N -0.849 120.344 121.223 -0.049 0.000 2.083 288 L HA -0.218 3.976 4.340 -0.243 0.000 0.209 288 L C 1.714 178.436 176.870 -0.248 0.000 1.083 288 L CA 1.871 56.597 54.840 -0.191 0.000 0.752 288 L CB -0.455 41.403 42.059 -0.335 0.000 0.899 288 L HN 0.149 nan 8.230 nan 0.000 0.433 289 Y N -0.840 119.468 120.300 0.012 0.000 2.493 289 Y HA 0.127 4.541 4.550 -0.227 0.000 0.275 289 Y C 2.078 178.000 175.900 0.037 0.000 1.183 289 Y CA 0.147 58.258 58.100 0.018 0.000 1.258 289 Y CB -0.367 38.089 38.460 -0.006 0.000 1.108 289 Y HN 0.344 nan 8.280 nan 0.000 0.521 290 E N 1.292 121.576 120.200 0.140 0.000 2.070 290 E HA -0.292 3.913 4.350 -0.243 0.000 0.197 290 E C 2.321 179.005 176.600 0.139 0.000 1.004 290 E CA 1.665 58.140 56.400 0.126 0.000 0.805 290 E CB 0.078 29.823 29.700 0.074 0.000 0.744 290 E HN 0.414 nan 8.360 nan 0.000 0.451 291 K N 0.359 120.827 120.400 0.114 0.000 2.009 291 K HA -0.247 3.928 4.320 -0.243 0.000 0.210 291 K C 1.891 178.579 176.600 0.146 0.000 1.049 291 K CA 2.012 58.363 56.287 0.106 0.000 0.929 291 K CB -0.055 32.492 32.500 0.077 0.000 0.714 291 K HN 0.044 nan 8.250 nan 0.000 0.440 292 E N 0.024 120.340 120.200 0.195 0.000 2.106 292 E HA -0.090 4.114 4.350 -0.243 0.000 0.192 292 E C 1.967 178.742 176.600 0.292 0.000 0.984 292 E CA 1.670 58.223 56.400 0.254 0.000 0.806 292 E CB -0.266 29.619 29.700 0.309 0.000 0.750 292 E HN 0.335 nan 8.360 nan 0.000 0.458 293 T N 0.975 115.669 114.554 0.232 0.000 2.684 293 T HA -0.133 4.071 4.350 -0.243 0.000 0.267 293 T C 1.801 176.692 174.700 0.319 0.000 1.036 293 T CA 1.023 63.251 62.100 0.213 0.000 1.148 293 T CB -0.267 68.734 68.868 0.221 0.000 0.863 293 T HN 0.083 nan 8.240 nan 0.000 0.436 294 L N 0.578 121.982 121.223 0.303 0.000 2.093 294 L HA -0.121 4.073 4.340 -0.243 0.000 0.208 294 L C 2.884 179.883 176.870 0.216 0.000 1.085 294 L CA 1.287 56.304 54.840 0.295 0.000 0.755 294 L CB -0.579 41.581 42.059 0.168 0.000 0.904 294 L HN 0.318 nan 8.230 nan 0.000 0.435 295 Q N -0.971 118.915 119.800 0.143 0.000 2.084 295 Q HA -0.217 3.977 4.340 -0.243 0.000 0.202 295 Q C 2.151 178.126 176.000 -0.042 0.000 0.978 295 Q CA 1.794 57.614 55.803 0.027 0.000 0.844 295 Q CB -0.191 28.531 28.738 -0.026 0.000 0.898 295 Q HN 0.461 nan 8.270 nan 0.000 0.426 296 Y N -0.929 119.368 120.300 -0.004 0.000 2.293 296 Y HA -0.194 4.209 4.550 -0.246 0.000 0.291 296 Y C 1.826 177.660 175.900 -0.111 0.000 1.137 296 Y CA 0.929 58.974 58.100 -0.091 0.000 1.202 296 Y CB -0.047 38.311 38.460 -0.169 0.000 0.990 296 Y HN 0.079 nan 8.280 nan 0.000 0.537 297 F N -0.447 119.570 119.950 0.111 0.000 2.126 297 F HA -0.275 4.144 4.527 -0.180 0.000 0.299 297 F C 2.512 178.305 175.800 -0.011 0.000 1.096 297 F CA 1.727 59.747 58.000 0.033 0.000 1.255 297 F CB -0.860 38.149 39.000 0.014 0.000 0.997 297 F HN -0.127 nan 8.300 nan 0.000 0.479 298 S N -0.895 114.900 115.700 0.158 0.000 2.356 298 S HA -0.171 4.153 4.470 -0.243 0.000 0.223 298 S C 2.105 176.707 174.600 0.003 0.000 1.032 298 S CA 1.779 60.013 58.200 0.057 0.000 1.005 298 S CB -0.676 62.537 63.200 0.022 0.000 0.867 298 S HN 0.377 nan 8.310 nan 0.000 0.449 299 T N 2.745 117.273 114.554 -0.044 0.000 2.708 299 T HA -0.040 4.165 4.350 -0.243 0.000 0.266 299 T C 1.775 176.447 174.700 -0.048 0.000 1.037 299 T CA 1.082 63.135 62.100 -0.078 0.000 1.146 299 T CB -0.462 68.305 68.868 -0.168 0.000 0.865 299 T HN 0.161 nan 8.240 nan 0.000 0.435 300 L N 1.309 122.516 121.223 -0.026 0.000 2.046 300 L HA -0.009 4.185 4.340 -0.243 0.000 0.208 300 L C 2.178 179.031 176.870 -0.029 0.000 1.077 300 L CA 1.781 56.596 54.840 -0.042 0.000 0.747 300 L CB -0.561 41.466 42.059 -0.054 0.000 0.896 300 L HN 0.091 nan 8.230 nan 0.000 0.432 301 K N -0.664 119.745 120.400 0.015 0.000 2.097 301 K HA -0.106 4.069 4.320 -0.243 0.000 0.206 301 K C 2.057 178.647 176.600 -0.016 0.000 1.049 301 K CA 1.236 57.529 56.287 0.009 0.000 0.933 301 K CB -0.345 32.171 32.500 0.028 0.000 0.717 301 K HN 0.476 nan 8.250 nan 0.000 0.442 302 A N 1.044 123.852 122.820 -0.021 0.000 1.908 302 A HA -0.131 4.044 4.320 -0.243 0.000 0.218 302 A C 2.340 179.901 177.584 -0.039 0.000 1.181 302 A CA 1.515 53.535 52.037 -0.029 0.000 0.627 302 A CB -0.554 18.427 19.000 -0.032 0.000 0.818 302 A HN 0.084 nan 8.150 nan 0.000 0.445 303 V N -0.285 119.598 119.914 -0.052 0.000 2.591 303 V HA -0.056 3.918 4.120 -0.243 0.000 0.249 303 V C 0.841 176.884 176.094 -0.086 0.000 1.053 303 V CA 1.897 64.156 62.300 -0.068 0.000 1.068 303 V CB -0.363 31.409 31.823 -0.084 0.000 0.689 303 V HN 0.588 nan 8.190 nan 0.000 0.462 304 D N -0.766 119.580 120.400 -0.089 0.000 2.749 304 D HA 0.217 4.712 4.640 -0.243 0.000 0.338 304 D C -1.539 174.725 176.300 -0.060 0.000 1.236 304 D CA -1.792 52.145 54.000 -0.105 0.000 0.845 304 D CB 1.020 41.716 40.800 -0.174 0.000 1.080 304 D HN 0.169 nan 8.370 nan 0.000 0.497 305 P HA -0.153 nan 4.420 nan 0.000 0.219 305 P C 1.669 178.959 177.300 -0.017 0.000 1.146 305 P CA 0.756 63.842 63.100 -0.024 0.000 0.808 305 P CB 0.236 31.923 31.700 -0.022 0.000 0.779 306 M N -1.419 118.167 119.600 -0.023 0.000 2.374 306 M HA -0.097 4.238 4.480 -0.243 0.000 0.264 306 M C 1.663 177.962 176.300 -0.002 0.000 1.067 306 M CA 1.398 56.690 55.300 -0.014 0.000 1.103 306 M CB -0.237 32.352 32.600 -0.019 0.000 1.402 306 M HN -0.222 nan 8.290 nan 0.000 0.444 307 R N -0.226 120.273 120.500 -0.001 0.000 2.388 307 R HA 0.254 4.448 4.340 -0.243 0.000 0.247 307 R C 1.666 178.014 176.300 0.079 0.000 0.931 307 R CA 0.255 56.385 56.100 0.050 0.000 1.082 307 R CB -0.633 29.690 30.300 0.039 0.000 1.135 307 R HN 0.265 nan 8.270 nan 0.000 0.525 308 A N 0.423 123.262 122.820 0.031 0.000 1.917 308 A HA -0.196 3.979 4.320 -0.243 0.000 0.219 308 A C 2.219 179.803 177.584 0.001 0.000 1.182 308 A CA 1.944 53.988 52.037 0.012 0.000 0.633 308 A CB -0.668 18.329 19.000 -0.005 0.000 0.819 308 A HN 0.365 nan 8.150 nan 0.000 0.448 309 A N -1.541 121.289 122.820 0.017 0.000 1.898 309 A HA -0.073 4.101 4.320 -0.243 0.000 0.216 309 A C 2.146 179.736 177.584 0.010 0.000 1.181 309 A CA 1.673 53.712 52.037 0.003 0.000 0.620 309 A CB -0.826 18.184 19.000 0.017 0.000 0.819 309 A HN 0.789 nan 8.150 nan 0.000 0.442 310 Y N 0.670 120.943 120.300 -0.045 0.000 2.128 310 Y HA -0.181 4.195 4.550 -0.291 0.000 0.284 310 Y C 1.883 177.745 175.900 -0.062 0.000 1.154 310 Y CA 1.915 59.988 58.100 -0.046 0.000 1.149 310 Y CB -0.451 37.992 38.460 -0.028 0.000 0.976 310 Y HN 0.205 nan 8.280 nan 0.000 0.505 311 L N -0.145 120.954 121.223 -0.208 0.000 2.093 311 L HA -0.202 3.993 4.340 -0.243 0.000 0.208 311 L C 2.139 178.785 176.870 -0.373 0.000 1.085 311 L CA 1.464 56.159 54.840 -0.242 0.000 0.755 311 L CB -0.622 41.474 42.059 0.060 0.000 0.904 311 L HN 0.153 nan 8.230 nan 0.000 0.435 312 D N 0.006 120.238 120.400 -0.280 0.000 2.117 312 D HA -0.181 4.313 4.640 -0.243 0.000 0.197 312 D C 1.815 177.901 176.300 -0.357 0.000 0.987 312 D CA 1.180 54.993 54.000 -0.311 0.000 0.829 312 D CB -0.173 40.518 40.800 -0.182 0.000 0.961 312 D HN 0.251 nan 8.370 nan 0.000 0.460 313 D N -0.139 120.072 120.400 -0.315 0.000 2.144 313 D HA -0.104 4.391 4.640 -0.243 0.000 0.200 313 D C 2.107 178.153 176.300 -0.423 0.000 0.978 313 D CA 0.242 54.067 54.000 -0.292 0.000 0.833 313 D CB -0.229 40.459 40.800 -0.188 0.000 0.961 313 D HN 0.125 nan 8.370 nan 0.000 0.470 314 L N 0.996 121.843 121.223 -0.626 0.000 2.027 314 L HA -0.083 4.112 4.340 -0.243 0.000 0.206 314 L C 2.274 178.577 176.870 -0.944 0.000 1.074 314 L CA 1.536 55.892 54.840 -0.805 0.000 0.745 314 L CB -0.368 41.182 42.059 -0.849 0.000 0.898 314 L HN -0.131 nan 8.230 nan 0.000 0.433 315 R N -0.931 118.968 120.500 -1.002 0.000 2.091 315 R HA -0.152 4.043 4.340 -0.243 0.000 0.238 315 R C 2.163 178.180 176.300 -0.471 0.000 1.136 315 R CA 1.828 57.299 56.100 -1.048 0.000 0.959 315 R CB -0.376 29.051 30.300 -1.455 0.000 0.856 315 R HN 0.431 nan 8.270 nan 0.000 0.437 316 S N 0.926 116.394 115.700 -0.388 0.000 2.370 316 S HA -0.171 4.154 4.470 -0.243 0.000 0.226 316 S C 1.773 176.292 174.600 -0.136 0.000 1.033 316 S CA 1.658 59.730 58.200 -0.214 0.000 1.011 316 S CB -0.214 62.877 63.200 -0.182 0.000 0.852 316 S HN 0.409 nan 8.310 nan 0.000 0.457 317 K N 0.667 120.961 120.400 -0.177 0.000 2.057 317 K HA -0.057 4.117 4.320 -0.243 0.000 0.207 317 K C 1.822 178.500 176.600 0.131 0.000 1.049 317 K CA 1.317 57.571 56.287 -0.056 0.000 0.931 317 K CB -0.319 32.116 32.500 -0.108 0.000 0.714 317 K HN 0.415 nan 8.250 nan 0.000 0.440 318 F N 1.028 120.957 119.950 -0.035 0.000 2.134 318 F HA -0.198 4.164 4.527 -0.275 0.000 0.299 318 F C 2.160 177.958 175.800 -0.003 0.000 1.097 318 F CA 0.358 58.364 58.000 0.011 0.000 1.264 318 F CB -0.099 38.948 39.000 0.078 0.000 1.001 318 F HN 0.005 nan 8.300 nan 0.000 0.479 319 L N -0.518 120.793 121.223 0.147 0.000 2.141 319 L HA -0.228 3.967 4.340 -0.243 0.000 0.209 319 L C 2.315 179.209 176.870 0.040 0.000 1.094 319 L CA 0.418 55.296 54.840 0.063 0.000 0.763 319 L CB -0.429 41.630 42.059 -0.000 0.000 0.908 319 L HN 0.179 nan 8.230 nan 0.000 0.437 320 L N -0.120 121.126 121.223 0.039 0.000 2.072 320 L HA -0.162 4.032 4.340 -0.243 0.000 0.205 320 L C 2.414 179.308 176.870 0.041 0.000 1.079 320 L CA 1.701 56.557 54.840 0.026 0.000 0.752 320 L CB -0.438 41.632 42.059 0.017 0.000 0.906 320 L HN 0.189 nan 8.230 nan 0.000 0.436 321 E N -0.742 119.503 120.200 0.074 0.000 2.085 321 E HA -0.241 3.964 4.350 -0.243 0.000 0.194 321 E C 1.841 178.465 176.600 0.039 0.000 0.994 321 E CA 1.353 57.791 56.400 0.064 0.000 0.801 321 E CB -0.113 29.639 29.700 0.087 0.000 0.743 321 E HN 0.484 nan 8.360 nan 0.000 0.453 322 N N 0.128 118.853 118.700 0.042 0.000 2.120 322 N HA -0.088 4.506 4.740 -0.243 0.000 0.188 322 N C 1.818 177.322 175.510 -0.009 0.000 1.024 322 N CA 0.981 54.042 53.050 0.018 0.000 0.852 322 N CB -0.312 38.191 38.487 0.027 0.000 1.003 322 N HN -0.046 nan 8.380 nan 0.000 0.424 323 S N 0.001 115.697 115.700 -0.007 0.000 2.370 323 S HA -0.060 4.265 4.470 -0.243 0.000 0.226 323 S C 2.144 176.731 174.600 -0.023 0.000 1.033 323 S CA 0.758 58.942 58.200 -0.026 0.000 1.011 323 S CB -0.239 62.951 63.200 -0.017 0.000 0.852 323 S HN 0.098 nan 8.310 nan 0.000 0.457 324 V N 1.941 121.854 119.914 -0.001 0.000 2.358 324 V HA -0.118 3.857 4.120 -0.243 0.000 0.246 324 V C 2.140 178.246 176.094 0.019 0.000 1.047 324 V CA 1.359 63.664 62.300 0.010 0.000 1.035 324 V CB -0.690 31.145 31.823 0.019 0.000 0.658 324 V HN 0.408 nan 8.190 nan 0.000 0.452 325 L N -0.471 120.766 121.223 0.023 0.000 2.046 325 L HA -0.211 3.983 4.340 -0.243 0.000 0.208 325 L C 2.579 179.481 176.870 0.053 0.000 1.077 325 L CA 1.757 56.631 54.840 0.056 0.000 0.747 325 L CB -0.559 41.534 42.059 0.056 0.000 0.896 325 L HN 0.277 nan 8.230 nan 0.000 0.432 326 K N -0.736 119.610 120.400 -0.091 0.000 2.097 326 K HA -0.104 4.070 4.320 -0.243 0.000 0.205 326 K C 2.066 178.538 176.600 -0.214 0.000 1.050 326 K CA 1.078 57.158 56.287 -0.344 0.000 0.938 326 K CB -0.050 32.263 32.500 -0.312 0.000 0.718 326 K HN 0.196 nan 8.250 nan 0.000 0.442 327 M N 0.682 120.245 119.600 -0.062 0.000 2.476 327 M HA -0.083 4.251 4.480 -0.243 0.000 0.262 327 M C 1.280 177.620 176.300 0.066 0.000 1.079 327 M CA 1.355 56.652 55.300 -0.004 0.000 1.104 327 M CB -0.394 32.203 32.600 -0.004 0.000 1.409 327 M HN 0.162 nan 8.290 nan 0.000 0.467 328 E N -0.665 119.603 120.200 0.112 0.000 2.409 328 E HA -0.078 4.126 4.350 -0.243 0.000 0.198 328 E C -0.113 176.613 176.600 0.210 0.000 1.024 328 E CA 0.049 56.533 56.400 0.139 0.000 0.861 328 E CB -0.003 29.772 29.700 0.124 0.000 0.788 328 E HN 0.453 nan 8.360 nan 0.000 0.521 329 Y N 0.689 120.986 120.300 -0.004 0.000 2.702 329 Y HA 0.016 4.420 4.550 -0.244 0.000 0.336 329 Y C 0.889 176.786 175.900 -0.005 0.000 1.235 329 Y CA -0.789 57.307 58.100 -0.006 0.000 1.492 329 Y CB 0.470 38.926 38.460 -0.006 0.000 1.308 329 Y HN 0.008 nan 8.280 nan 0.000 0.589 330 A N 0.000 122.854 122.820 0.056 0.000 2.254 330 A HA 0.000 4.174 4.320 -0.243 0.000 0.244 330 A CA 0.000 52.054 52.037 0.029 0.000 0.836 330 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 330 A HN 0.000 nan 8.150 nan 0.000 0.486