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 3k39_1_L DATA FIRST_RESID 78 DATA SEQUENCE PEWTYPRLSc PGSTFQKALL ISPHRFGETK GNSAPLIIRE PFIAcGPKEc DATA SEQUENCE KHFALTHYAA QPGGYYNGTR GDRNKLRHLI SVKLGKIPTV ENSIFHMAAW DATA SEQUENCE SGSAcHDGKE WTYIGVDGPE NNALLKIKYG EAYTDTYHSY ANNILRTQES DATA SEQUENCE AcNcIGGNcY LMITDGSASG ISECRFLKIR EGRIIKEIFP TGRVKHTEEc DATA SEQUENCE TcGFASNKTI EcAcRDNSYT AKRPFVKLNV ETDTAEIRLM cTETYLDTPR DATA SEQUENCE PDDGSITGPc ESNGDKGSGG IKGGFVHQRM ASKIGRWYSR TMSKTKRMGM DATA SEQUENCE GLYVKYDGDP WTDSDALALS GVMVSMEEPG WYSFGFEIKD KKcDVPcIGI DATA SEQUENCE EMVHDGGKET WHSAATAIYc LMGSGQLLWD TVTGVDMAL 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 78 P HA 0.000 nan 4.420 nan 0.000 0.216 78 P C 0.000 177.196 177.300 -0.174 0.000 1.155 78 P CA 0.000 63.042 63.100 -0.097 0.000 0.800 78 P CB 0.000 31.654 31.700 -0.077 0.000 0.726 79 E N -0.788 119.312 120.200 -0.167 0.000 2.429 79 E HA 0.358 4.708 4.350 0.000 0.000 0.276 79 E C -1.169 175.338 176.600 -0.155 0.000 0.953 79 E CA -0.397 55.864 56.400 -0.231 0.000 0.787 79 E CB 1.284 30.938 29.700 -0.077 0.000 1.307 79 E HN 0.458 nan 8.360 nan 0.000 0.458 80 W N 1.293 122.602 121.300 0.015 0.000 2.193 80 W HA 0.123 4.783 4.660 -0.000 0.000 0.338 80 W C 1.092 177.553 176.519 -0.096 0.000 1.310 80 W CA -0.230 57.066 57.345 -0.082 0.000 1.243 80 W CB 0.389 29.749 29.460 -0.166 0.000 1.165 80 W HN 0.241 nan 8.180 nan 0.000 0.566 81 T N 0.039 114.648 114.554 0.092 0.000 2.927 81 T HA 0.625 4.975 4.350 0.000 0.000 0.281 81 T C -1.138 173.393 174.700 -0.281 0.000 0.998 81 T CA -0.675 61.441 62.100 0.026 0.000 1.019 81 T CB 1.232 70.130 68.868 0.050 0.000 1.061 81 T HN 0.334 nan 8.240 nan 0.000 0.518 82 Y N -0.175 120.094 120.300 -0.052 0.000 2.562 82 Y HA 0.514 5.064 4.550 0.000 0.000 0.345 82 Y C -2.343 173.421 175.900 -0.227 0.000 1.045 82 Y CA -2.488 55.502 58.100 -0.182 0.000 1.028 82 Y CB 1.863 40.244 38.460 -0.131 0.000 1.297 82 Y HN 0.553 nan 8.280 nan 0.000 0.463 83 P HA 0.276 nan 4.420 nan 0.000 0.271 83 P C -1.006 176.253 177.300 -0.067 0.000 1.216 83 P CA -0.169 62.817 63.100 -0.189 0.000 0.771 83 P CB 1.274 32.767 31.700 -0.344 0.000 0.864 84 R N 1.290 121.779 120.500 -0.018 0.000 2.944 84 R HA 0.566 4.906 4.340 0.000 0.000 0.233 84 R C -0.259 176.045 176.300 0.007 0.000 1.346 84 R CA -1.221 54.876 56.100 -0.006 0.000 1.082 84 R CB -0.301 30.002 30.300 0.004 0.000 1.434 84 R HN 0.198 nan 8.270 nan 0.000 0.510 85 L N 1.227 122.456 121.223 0.010 0.000 2.525 85 L HA 0.075 4.415 4.340 0.000 0.000 0.278 85 L C 0.013 176.901 176.870 0.030 0.000 1.218 85 L CA 0.652 55.507 54.840 0.024 0.000 0.878 85 L CB 0.255 42.327 42.059 0.021 0.000 1.127 85 L HN 0.596 nan 8.230 nan 0.000 0.492 86 S N 1.418 117.147 115.700 0.048 0.000 2.573 86 S HA 0.104 4.574 4.470 0.000 0.000 0.277 86 S C 0.229 174.846 174.600 0.029 0.000 1.346 86 S CA -0.848 57.378 58.200 0.043 0.000 1.034 86 S CB 0.301 63.547 63.200 0.075 0.000 0.879 86 S HN 0.698 nan 8.310 nan 0.000 0.528 87 c N 3.202 121.805 118.600 0.004 0.000 2.700 87 c HA 0.271 4.841 4.570 0.000 0.000 0.397 87 c C -1.760 172.337 174.090 0.011 0.000 1.301 87 c CA -1.076 55.250 56.329 -0.004 0.000 2.219 87 c CB -0.989 41.504 42.510 -0.029 0.000 2.699 87 c HN 0.610 nan 8.230 nan 0.000 0.669 88 P HA 0.421 nan 4.420 nan 0.000 0.266 88 P C 0.002 177.318 177.300 0.026 0.000 1.195 88 P CA 1.058 64.174 63.100 0.028 0.000 0.768 88 P CB 0.240 31.950 31.700 0.017 0.000 0.838 89 G N 0.138 108.975 108.800 0.062 0.000 2.358 89 G HA2 0.369 4.329 3.960 0.000 0.000 0.301 89 G HA3 0.369 4.329 3.960 0.000 0.000 0.301 89 G C -0.386 174.615 174.900 0.168 0.000 1.539 89 G CA -0.150 44.995 45.100 0.075 0.000 0.893 89 G HN 0.428 nan 8.290 nan 0.000 0.636 90 S N -1.684 114.135 115.700 0.198 0.000 2.893 90 S HA 0.600 5.070 4.470 0.000 0.000 0.258 90 S C 0.290 175.153 174.600 0.439 0.000 1.034 90 S CA 0.685 59.082 58.200 0.328 0.000 1.167 90 S CB 0.969 64.294 63.200 0.208 0.000 1.137 90 S HN 1.457 nan 8.310 nan 0.000 0.650 91 T N 0.965 115.715 114.554 0.327 0.000 2.932 91 T HA 0.648 4.998 4.350 0.000 0.000 0.318 91 T C -1.796 173.032 174.700 0.213 0.000 1.265 91 T CA -0.425 61.882 62.100 0.344 0.000 1.036 91 T CB 0.751 69.773 68.868 0.257 0.000 1.209 91 T HN 0.074 nan 8.240 nan 0.000 0.484 92 F N 2.870 122.712 119.950 -0.180 0.000 2.371 92 F HA 0.632 5.159 4.527 -0.000 0.000 0.329 92 F C 0.963 176.782 175.800 0.032 0.000 1.107 92 F CA -0.380 57.515 58.000 -0.175 0.000 1.137 92 F CB 1.120 39.964 39.000 -0.259 0.000 1.214 92 F HN 0.386 nan 8.300 nan 0.000 0.536 93 Q N 0.551 120.459 119.800 0.179 0.000 2.544 93 Q HA 0.247 4.587 4.340 0.000 0.000 0.291 93 Q C -1.021 175.037 176.000 0.096 0.000 1.068 93 Q CA -1.190 54.730 55.803 0.195 0.000 0.785 93 Q CB 2.472 31.248 28.738 0.064 0.000 1.481 93 Q HN 0.522 nan 8.270 nan 0.000 0.430 94 K N 0.365 120.728 120.400 -0.062 0.000 2.383 94 K HA 0.343 4.663 4.320 0.000 0.000 0.286 94 K C 0.129 176.518 176.600 -0.351 0.000 1.051 94 K CA 0.432 56.319 56.287 -0.667 0.000 0.974 94 K CB 0.532 32.877 32.500 -0.259 0.000 0.968 94 K HN 0.683 nan 8.250 nan 0.000 0.475 95 A N 4.808 127.390 122.820 -0.395 0.000 1.938 95 A HA 0.220 4.540 4.320 0.000 0.000 0.207 95 A C -0.170 177.341 177.584 -0.122 0.000 1.292 95 A CA 0.261 52.186 52.037 -0.187 0.000 0.700 95 A CB 0.193 19.108 19.000 -0.140 0.000 0.947 95 A HN 0.605 nan 8.150 nan 0.000 0.476 96 L N -1.339 119.806 121.223 -0.130 0.000 2.591 96 L HA 0.657 4.997 4.340 0.000 0.000 0.257 96 L C -2.089 174.755 176.870 -0.042 0.000 0.935 96 L CA -0.488 54.319 54.840 -0.055 0.000 0.873 96 L CB 1.963 44.008 42.059 -0.024 0.000 1.397 96 L HN 0.228 nan 8.230 nan 0.000 0.414 97 L N 5.345 126.562 121.223 -0.010 0.000 2.333 97 L HA 0.703 5.043 4.340 0.000 0.000 0.280 97 L C -1.314 175.577 176.870 0.035 0.000 1.004 97 L CA -0.270 54.579 54.840 0.016 0.000 0.820 97 L CB 1.557 43.628 42.059 0.020 0.000 1.247 97 L HN 0.501 nan 8.230 nan 0.000 0.416 98 I N 4.339 124.938 120.570 0.048 0.000 2.361 98 I HA 0.263 4.433 4.170 0.000 0.000 0.282 98 I C 0.181 176.373 176.117 0.125 0.000 1.075 98 I CA 0.036 61.390 61.300 0.090 0.000 1.205 98 I CB 0.550 38.608 38.000 0.097 0.000 1.406 98 I HN 0.657 nan 8.210 nan 0.000 0.481 99 S N 8.181 123.938 115.700 0.096 0.000 2.328 99 S HA 0.434 4.904 4.470 0.000 0.000 0.204 99 S C -1.572 173.029 174.600 0.001 0.000 1.475 99 S CA -1.234 57.016 58.200 0.083 0.000 1.148 99 S CB 0.613 63.836 63.200 0.039 0.000 1.077 99 S HN 0.264 nan 8.310 nan 0.000 0.479 100 P HA -0.043 nan 4.420 nan 0.000 0.223 100 P C 0.776 177.919 177.300 -0.261 0.000 1.151 100 P CA 0.855 63.912 63.100 -0.072 0.000 0.787 100 P CB 0.026 31.595 31.700 -0.219 0.000 0.788 101 H N -1.347 117.661 119.070 -0.103 0.000 2.548 101 H HA 0.209 4.765 4.556 0.000 0.000 0.265 101 H C 1.662 176.814 175.328 -0.294 0.000 0.969 101 H CA 0.289 56.192 56.048 -0.243 0.000 1.155 101 H CB 0.141 29.688 29.762 -0.359 0.000 1.394 101 H HN 0.015 nan 8.280 nan 0.000 0.570 102 R N 0.531 120.824 120.500 -0.346 0.000 2.303 102 R HA -0.091 4.249 4.340 0.000 0.000 0.225 102 R C 0.341 176.220 176.300 -0.701 0.000 1.114 102 R CA 0.667 56.421 56.100 -0.578 0.000 1.007 102 R CB -0.309 29.480 30.300 -0.851 0.000 0.861 102 R HN 0.285 nan 8.270 nan 0.000 0.471 103 F N -2.195 117.716 119.950 -0.065 0.000 2.724 103 F HA 0.329 4.856 4.527 -0.000 0.000 0.310 103 F C 1.661 177.405 175.800 -0.093 0.000 1.107 103 F CA -0.423 57.533 58.000 -0.072 0.000 1.218 103 F CB 0.325 39.277 39.000 -0.081 0.000 1.042 103 F HN -0.133 nan 8.300 nan 0.000 0.540 104 G N -0.044 108.744 108.800 -0.019 0.000 3.448 104 G HA2 0.147 4.107 3.960 0.000 0.000 0.261 104 G HA3 0.147 4.107 3.960 0.000 0.000 0.261 104 G C 0.109 174.967 174.900 -0.070 0.000 1.173 104 G CA -0.227 44.827 45.100 -0.077 0.000 0.835 104 G HN 0.166 nan 8.290 nan 0.000 0.534 105 E N -0.322 119.869 120.200 -0.014 0.000 2.418 105 E HA 0.241 4.591 4.350 0.000 0.000 0.261 105 E C 1.422 178.029 176.600 0.012 0.000 1.070 105 E CA 0.044 56.448 56.400 0.006 0.000 0.931 105 E CB 0.617 30.329 29.700 0.022 0.000 0.954 105 E HN -0.034 nan 8.360 nan 0.000 0.439 106 T N 2.137 116.706 114.554 0.025 0.000 2.665 106 T HA -0.181 4.169 4.350 0.000 0.000 0.268 106 T C 1.270 175.981 174.700 0.018 0.000 1.035 106 T CA 1.243 63.357 62.100 0.024 0.000 1.151 106 T CB -0.033 68.856 68.868 0.034 0.000 0.862 106 T HN 0.296 nan 8.240 nan 0.000 0.438 107 K N 1.047 121.459 120.400 0.021 0.000 2.439 107 K HA 0.124 4.444 4.320 0.000 0.000 0.197 107 K C 1.313 177.926 176.600 0.021 0.000 1.041 107 K CA 0.102 56.401 56.287 0.019 0.000 0.970 107 K CB -0.416 32.097 32.500 0.021 0.000 0.773 107 K HN 0.414 nan 8.250 nan 0.000 0.479 108 G N 0.809 109.624 108.800 0.025 0.000 2.532 108 G HA2 0.127 4.087 3.960 0.000 0.000 0.291 108 G HA3 0.127 4.087 3.960 0.000 0.000 0.291 108 G C 0.103 175.013 174.900 0.017 0.000 1.349 108 G CA -0.478 44.641 45.100 0.032 0.000 1.038 108 G HN 0.103 nan 8.290 nan 0.000 0.518 109 N N -0.383 118.324 118.700 0.011 0.000 2.517 109 N HA 0.234 4.974 4.740 0.000 0.000 0.285 109 N C -0.502 174.997 175.510 -0.018 0.000 1.528 109 N CA -0.144 52.902 53.050 -0.007 0.000 0.892 109 N CB 1.224 39.702 38.487 -0.015 0.000 1.356 109 N HN 0.249 nan 8.380 nan 0.000 0.495 110 S N -0.086 115.609 115.700 -0.007 0.000 2.726 110 S HA 0.786 5.256 4.470 0.000 0.000 0.308 110 S C -0.034 174.554 174.600 -0.020 0.000 1.115 110 S CA -0.656 57.529 58.200 -0.024 0.000 0.965 110 S CB 2.292 65.481 63.200 -0.019 0.000 1.145 110 S HN 0.214 nan 8.310 nan 0.000 0.532 111 A N 2.296 125.096 122.820 -0.034 0.000 3.355 111 A HA 0.494 4.814 4.320 0.000 0.000 0.290 111 A C -2.920 174.634 177.584 -0.051 0.000 0.973 111 A CA -1.310 50.710 52.037 -0.028 0.000 0.933 111 A CB 0.014 19.006 19.000 -0.013 0.000 1.138 111 A HN 0.447 nan 8.150 nan 0.000 0.490 112 P HA 0.200 nan 4.420 nan 0.000 0.271 112 P C -0.174 177.050 177.300 -0.127 0.000 1.216 112 P CA 0.268 63.259 63.100 -0.182 0.000 0.771 112 P CB 0.972 32.427 31.700 -0.409 0.000 0.864 113 L N 3.807 124.973 121.223 -0.095 0.000 2.397 113 L HA 0.267 4.607 4.340 0.000 0.000 0.271 113 L C 1.087 178.016 176.870 0.098 0.000 1.148 113 L CA -0.688 54.149 54.840 -0.005 0.000 0.825 113 L CB 0.229 42.246 42.059 -0.070 0.000 1.117 113 L HN 0.269 nan 8.230 nan 0.000 0.456 114 I N 4.627 125.310 120.570 0.188 0.000 2.452 114 I HA 0.136 4.306 4.170 0.000 0.000 0.287 114 I C -0.026 176.242 176.117 0.251 0.000 1.079 114 I CA 0.184 61.648 61.300 0.273 0.000 1.387 114 I CB 0.384 38.555 38.000 0.285 0.000 1.404 114 I HN 0.448 nan 8.210 nan 0.000 0.522 115 I N 4.853 125.571 120.570 0.247 0.000 3.279 115 I HA 0.724 4.894 4.170 0.000 0.000 0.315 115 I C -0.647 175.574 176.117 0.173 0.000 1.187 115 I CA -0.799 60.607 61.300 0.177 0.000 0.953 115 I CB 2.058 40.097 38.000 0.066 0.000 1.279 115 I HN 0.401 nan 8.210 nan 0.000 0.465 116 R N 0.150 120.731 120.500 0.135 0.000 2.747 116 R HA 0.434 4.774 4.340 0.000 0.000 0.272 116 R C -1.257 175.108 176.300 0.109 0.000 1.032 116 R CA -0.964 55.192 56.100 0.093 0.000 0.896 116 R CB 1.635 32.002 30.300 0.112 0.000 1.253 116 R HN 0.802 nan 8.270 nan 0.000 0.461 117 E N 0.047 120.316 120.200 0.115 0.000 2.246 117 E HA -0.146 4.205 4.350 0.000 0.000 0.211 117 E C -2.520 174.241 176.600 0.269 0.000 1.278 117 E CA 0.485 57.028 56.400 0.238 0.000 0.694 117 E CB -1.163 28.694 29.700 0.262 0.000 1.166 117 E HN 0.260 nan 8.360 nan 0.000 0.370 118 P HA 0.516 nan 4.420 nan 0.000 0.276 118 P C -0.264 177.087 177.300 0.085 0.000 1.261 118 P CA -0.358 62.849 63.100 0.178 0.000 0.800 118 P CB 0.605 32.492 31.700 0.312 0.000 1.066 119 F N -2.008 117.778 119.950 -0.272 0.000 2.799 119 F HA 0.657 5.184 4.527 -0.000 0.000 0.316 119 F C -2.081 173.498 175.800 -0.369 0.000 1.155 119 F CA -1.199 56.196 58.000 -1.008 0.000 0.916 119 F CB 0.450 38.964 39.000 -0.810 0.000 1.294 119 F HN 0.063 nan 8.300 nan 0.000 0.447 120 I N 1.898 122.351 120.570 -0.196 0.000 2.608 120 I HA 0.860 5.030 4.170 0.000 0.000 0.295 120 I C -0.744 175.459 176.117 0.142 0.000 1.049 120 I CA -1.108 60.098 61.300 -0.156 0.000 1.063 120 I CB 2.083 39.606 38.000 -0.795 0.000 1.248 120 I HN 1.030 nan 8.210 nan 0.000 0.424 121 A N 4.320 127.328 122.820 0.313 0.000 2.520 121 A HA 0.801 5.121 4.320 0.000 0.000 0.298 121 A C -1.483 176.449 177.584 0.580 0.000 1.051 121 A CA -0.432 51.917 52.037 0.520 0.000 0.690 121 A CB 1.460 20.881 19.000 0.702 0.000 1.281 121 A HN 0.732 nan 8.150 nan 0.000 0.402 122 c N 1.102 119.980 118.600 0.464 0.000 2.563 122 c HA 0.903 5.473 4.570 0.000 0.000 0.314 122 c C 1.081 175.223 174.090 0.086 0.000 1.199 122 c CA -0.095 56.441 56.329 0.344 0.000 1.564 122 c CB 1.264 43.939 42.510 0.274 0.000 2.173 122 c HN 1.233 nan 8.230 nan 0.000 0.485 123 G N 1.629 110.349 108.800 -0.133 0.000 2.795 123 G HA2 0.587 4.547 3.960 0.000 0.000 0.267 123 G HA3 0.587 4.547 3.960 0.000 0.000 0.267 123 G C -1.979 172.747 174.900 -0.289 0.000 1.362 123 G CA -0.651 44.099 45.100 -0.584 0.000 1.048 123 G HN 0.435 nan 8.290 nan 0.000 0.547 124 P HA 0.061 nan 4.420 nan 0.000 0.226 124 P C 0.969 178.222 177.300 -0.079 0.000 1.153 124 P CA 1.242 64.264 63.100 -0.129 0.000 0.777 124 P CB 0.184 31.823 31.700 -0.102 0.000 0.794 125 K N -2.583 117.764 120.400 -0.089 0.000 2.511 125 K HA 0.282 4.602 4.320 0.000 0.000 0.209 125 K C 0.624 177.237 176.600 0.022 0.000 1.301 125 K CA -0.144 56.131 56.287 -0.021 0.000 0.967 125 K CB 0.799 33.293 32.500 -0.010 0.000 1.109 125 K HN -0.112 nan 8.250 nan 0.000 0.561 126 E N 0.640 120.870 120.200 0.050 0.000 2.292 126 E HA 0.355 4.705 4.350 0.000 0.000 0.272 126 E C -1.489 175.224 176.600 0.188 0.000 0.881 126 E CA -0.972 55.501 56.400 0.122 0.000 0.754 126 E CB 2.322 32.134 29.700 0.186 0.000 1.201 126 E HN 0.191 nan 8.360 nan 0.000 0.425 127 c N 3.381 122.065 118.600 0.140 0.000 2.329 127 c HA 0.468 5.038 4.570 0.000 0.000 0.329 127 c C -0.113 173.990 174.090 0.022 0.000 1.275 127 c CA -0.694 55.723 56.329 0.147 0.000 1.726 127 c CB 0.236 42.816 42.510 0.116 0.000 2.291 127 c HN 0.550 nan 8.230 nan 0.000 0.514 128 K N 1.521 121.889 120.400 -0.053 0.000 2.156 128 K HA 0.365 4.685 4.320 0.000 0.000 0.254 128 K C -0.510 175.812 176.600 -0.464 0.000 0.950 128 K CA -0.400 55.636 56.287 -0.418 0.000 0.849 128 K CB 1.369 33.318 32.500 -0.919 0.000 1.100 128 K HN 0.814 nan 8.250 nan 0.000 0.434 129 H N 3.609 122.295 119.070 -0.641 0.000 2.638 129 H HA 0.253 4.809 4.556 0.000 0.000 0.303 129 H C -1.129 173.801 175.328 -0.665 0.000 1.034 129 H CA -0.750 55.001 56.048 -0.495 0.000 1.225 129 H CB 0.321 29.916 29.762 -0.279 0.000 1.394 129 H HN 0.345 nan 8.280 nan 0.000 0.477 130 F N 2.923 122.533 119.950 -0.567 0.000 2.403 130 F HA 0.638 5.165 4.527 -0.000 0.000 0.326 130 F C 0.354 175.747 175.800 -0.678 0.000 1.081 130 F CA -0.186 57.340 58.000 -0.789 0.000 1.041 130 F CB 1.790 39.942 39.000 -1.414 0.000 1.234 130 F HN 0.610 nan 8.300 nan 0.000 0.503 131 A N 1.312 123.974 122.820 -0.264 0.000 2.601 131 A HA 0.703 5.023 4.320 0.000 0.000 0.291 131 A C -1.897 175.656 177.584 -0.052 0.000 1.075 131 A CA -0.825 51.127 52.037 -0.142 0.000 0.671 131 A CB 1.074 19.964 19.000 -0.183 0.000 1.277 131 A HN 0.672 nan 8.150 nan 0.000 0.417 132 L N 1.799 123.037 121.223 0.024 0.000 2.259 132 L HA 0.447 4.787 4.340 0.000 0.000 0.288 132 L C 0.667 177.534 176.870 -0.005 0.000 1.051 132 L CA -0.333 54.523 54.840 0.027 0.000 0.824 132 L CB 1.243 43.351 42.059 0.082 0.000 1.206 132 L HN 0.791 nan 8.230 nan 0.000 0.429 133 T N 0.759 115.289 114.554 -0.039 0.000 2.904 133 T HA 0.154 4.504 4.350 0.000 0.000 0.290 133 T C 0.892 175.612 174.700 0.033 0.000 1.018 133 T CA -0.274 61.824 62.100 -0.002 0.000 1.075 133 T CB 0.473 69.274 68.868 -0.113 0.000 0.986 133 T HN 0.513 nan 8.240 nan 0.000 0.523 134 H N 3.297 122.477 119.070 0.183 0.000 2.538 134 H HA 0.062 4.618 4.556 -0.000 0.000 0.286 134 H C -0.253 175.262 175.328 0.313 0.000 1.035 134 H CA 0.010 56.201 56.048 0.239 0.000 1.169 134 H CB -0.231 29.662 29.762 0.217 0.000 1.417 134 H HN 0.794 nan 8.280 nan 0.000 0.567 135 Y N 0.176 120.606 120.300 0.216 0.000 3.234 135 Y HA -0.241 4.309 4.550 0.000 0.000 0.207 135 Y C -0.202 175.787 175.900 0.147 0.000 1.316 135 Y CA 0.292 58.507 58.100 0.191 0.000 1.309 135 Y CB -1.420 37.116 38.460 0.128 0.000 1.408 135 Y HN 0.445 nan 8.280 nan 0.000 0.544 136 A N -0.273 122.749 122.820 0.336 0.000 2.609 136 A HA 1.020 5.340 4.320 0.000 0.000 0.291 136 A C -1.078 176.663 177.584 0.263 0.000 1.096 136 A CA -0.256 51.976 52.037 0.325 0.000 0.684 136 A CB 1.157 20.387 19.000 0.384 0.000 1.282 136 A HN 1.330 nan 8.150 nan 0.000 0.412 137 A N -0.042 122.928 122.820 0.250 0.000 2.527 137 A HA 0.806 5.126 4.320 0.000 0.000 0.293 137 A C -0.962 176.722 177.584 0.168 0.000 1.117 137 A CA -0.475 51.660 52.037 0.163 0.000 0.723 137 A CB 1.630 20.694 19.000 0.108 0.000 1.313 137 A HN 0.860 nan 8.150 nan 0.000 0.411 138 Q N 1.200 121.030 119.800 0.050 0.000 2.322 138 Q HA 0.503 4.843 4.340 0.000 0.000 0.265 138 Q C -2.658 173.306 176.000 -0.060 0.000 0.985 138 Q CA -2.071 53.698 55.803 -0.056 0.000 0.849 138 Q CB 2.131 30.585 28.738 -0.474 0.000 1.274 138 Q HN 0.514 nan 8.270 nan 0.000 0.449 139 P HA 0.467 nan 4.420 nan 0.000 0.276 139 P C -0.595 176.723 177.300 0.029 0.000 1.244 139 P CA 0.000 63.131 63.100 0.052 0.000 0.801 139 P CB 1.449 33.162 31.700 0.021 0.000 1.006 140 G N -0.775 107.979 108.800 -0.076 0.000 2.489 140 G HA2 0.491 4.451 3.960 0.000 0.000 0.305 140 G HA3 0.491 4.451 3.960 0.000 0.000 0.305 140 G C -0.623 173.928 174.900 -0.582 0.000 1.311 140 G CA -0.205 44.769 45.100 -0.210 0.000 0.813 140 G HN 0.501 nan 8.290 nan 0.000 0.480 141 G N -1.320 107.138 108.800 -0.571 0.000 3.863 141 G HA2 0.414 4.374 3.960 0.000 0.000 0.290 141 G HA3 0.414 4.374 3.960 0.000 0.000 0.290 141 G C -0.405 174.053 174.900 -0.736 0.000 1.018 141 G CA 0.081 44.763 45.100 -0.697 0.000 0.824 141 G HN 0.318 nan 8.290 nan 0.000 0.507 142 Y N 0.002 120.206 120.300 -0.159 0.000 2.734 142 Y HA 0.331 4.881 4.550 -0.000 0.000 0.278 142 Y C 1.232 177.241 175.900 0.180 0.000 1.108 142 Y CA -1.481 56.636 58.100 0.030 0.000 1.211 142 Y CB 0.049 38.558 38.460 0.082 0.000 1.182 142 Y HN 0.172 nan 8.280 nan 0.000 0.547 143 Y N -0.556 119.838 120.300 0.157 0.000 2.200 143 Y HA -0.153 4.397 4.550 0.000 0.000 0.290 143 Y C 1.289 177.248 175.900 0.098 0.000 1.137 143 Y CA 0.110 58.299 58.100 0.148 0.000 1.163 143 Y CB -0.746 37.808 38.460 0.156 0.000 0.988 143 Y HN 0.140 nan 8.280 nan 0.000 0.518 144 N N 0.561 119.403 118.700 0.238 0.000 2.374 144 N HA 0.144 4.884 4.740 0.000 0.000 0.269 144 N C 1.023 176.598 175.510 0.109 0.000 1.310 144 N CA 1.492 54.625 53.050 0.138 0.000 0.877 144 N CB 0.075 38.625 38.487 0.104 0.000 1.096 144 N HN 0.562 nan 8.380 nan 0.000 0.484 145 G N 1.650 110.474 108.800 0.041 0.000 2.179 145 G HA2 -0.288 3.672 3.960 0.000 0.000 0.220 145 G HA3 -0.288 3.672 3.960 0.000 0.000 0.220 145 G C 0.874 175.670 174.900 -0.173 0.000 0.990 145 G CA 0.582 45.680 45.100 -0.004 0.000 0.646 145 G HN 0.722 nan 8.290 nan 0.000 0.517 146 T N -1.859 112.561 114.554 -0.223 0.000 3.088 146 T HA 0.204 4.554 4.350 0.000 0.000 0.259 146 T C 1.958 176.399 174.700 -0.431 0.000 1.122 146 T CA 1.072 62.835 62.100 -0.562 0.000 1.095 146 T CB -0.066 68.703 68.868 -0.166 0.000 0.930 146 T HN 0.391 nan 8.240 nan 0.000 0.508 147 R N 1.160 121.480 120.500 -0.301 0.000 2.236 147 R HA 0.184 4.524 4.340 0.000 0.000 0.208 147 R C 1.505 177.689 176.300 -0.193 0.000 1.036 147 R CA 0.316 56.157 56.100 -0.431 0.000 1.001 147 R CB -0.330 29.708 30.300 -0.436 0.000 0.896 147 R HN 0.509 nan 8.270 nan 0.000 0.464 148 G N 0.345 109.092 108.800 -0.088 0.000 2.594 148 G HA2 -0.054 3.906 3.960 0.000 0.000 0.243 148 G HA3 -0.054 3.906 3.960 0.000 0.000 0.243 148 G C -0.082 174.911 174.900 0.155 0.000 1.229 148 G CA -0.423 44.695 45.100 0.031 0.000 0.843 148 G HN 0.015 nan 8.290 nan 0.000 0.578 149 D N -0.101 120.343 120.400 0.072 0.000 2.262 149 D HA 0.065 4.705 4.640 0.000 0.000 0.212 149 D C 1.021 177.316 176.300 -0.008 0.000 0.964 149 D CA 0.832 54.865 54.000 0.055 0.000 0.875 149 D CB 0.418 41.208 40.800 -0.016 0.000 0.996 149 D HN 0.345 nan 8.370 nan 0.000 0.497 150 R N 0.325 120.745 120.500 -0.133 0.000 2.686 150 R HA 0.505 4.845 4.340 0.000 0.000 0.283 150 R C -0.778 175.481 176.300 -0.067 0.000 0.978 150 R CA -0.724 55.183 56.100 -0.321 0.000 0.897 150 R CB 1.907 31.548 30.300 -1.097 0.000 1.192 150 R HN 0.044 nan 8.270 nan 0.000 0.457 151 N N -0.721 118.051 118.700 0.120 0.000 3.339 151 N HA 0.135 4.875 4.740 0.000 0.000 0.275 151 N C -0.772 174.896 175.510 0.263 0.000 1.514 151 N CA -1.045 52.106 53.050 0.168 0.000 0.879 151 N CB 0.810 39.400 38.487 0.171 0.000 1.557 151 N HN 0.305 nan 8.380 nan 0.000 0.524 152 K N -0.468 120.046 120.400 0.189 0.000 2.487 152 K HA 0.340 4.660 4.320 0.000 0.000 0.192 152 K C 0.596 177.295 176.600 0.165 0.000 1.027 152 K CA 0.477 56.862 56.287 0.164 0.000 1.054 152 K CB -0.221 32.340 32.500 0.102 0.000 0.824 152 K HN 0.413 nan 8.250 nan 0.000 0.510 153 L N -0.378 120.963 121.223 0.197 0.000 2.515 153 L HA 0.150 4.490 4.340 0.000 0.000 0.223 153 L C 0.806 177.968 176.870 0.487 0.000 1.079 153 L CA -0.342 54.647 54.840 0.249 0.000 0.857 153 L CB 0.165 42.309 42.059 0.141 0.000 1.050 153 L HN -0.028 nan 8.230 nan 0.000 0.476 154 R N 0.348 121.046 120.500 0.329 0.000 2.566 154 R HA 0.012 4.352 4.340 0.000 0.000 0.273 154 R C -1.010 175.459 176.300 0.281 0.000 0.981 154 R CA 0.752 56.997 56.100 0.242 0.000 1.091 154 R CB 0.020 30.410 30.300 0.149 0.000 0.924 154 R HN 0.072 nan 8.270 nan 0.000 0.411 155 H N 1.711 120.842 119.070 0.102 0.000 2.930 155 H HA 0.305 4.861 4.556 -0.000 0.000 0.371 155 H C -1.327 173.991 175.328 -0.016 0.000 1.169 155 H CA -0.796 55.303 56.048 0.085 0.000 1.157 155 H CB 1.278 31.145 29.762 0.175 0.000 1.789 155 H HN 0.376 nan 8.280 nan 0.000 0.547 156 L N 3.964 125.234 121.223 0.079 0.000 2.360 156 L HA 0.374 4.714 4.340 0.000 0.000 0.276 156 L C -0.741 176.164 176.870 0.058 0.000 1.121 156 L CA -0.067 54.817 54.840 0.072 0.000 0.845 156 L CB -0.586 41.532 42.059 0.098 0.000 1.143 156 L HN 0.593 nan 8.230 nan 0.000 0.452 157 I N 2.044 122.583 120.570 -0.052 0.000 3.108 157 I HA 0.963 5.133 4.170 0.000 0.000 0.312 157 I C -0.442 175.614 176.117 -0.102 0.000 1.095 157 I CA -0.400 60.783 61.300 -0.196 0.000 1.000 157 I CB 2.222 39.846 38.000 -0.626 0.000 1.229 157 I HN 0.611 nan 8.210 nan 0.000 0.454 158 S N 1.877 117.450 115.700 -0.212 0.000 2.570 158 S HA 0.932 5.402 4.470 0.000 0.000 0.270 158 S C -0.787 173.591 174.600 -0.370 0.000 1.149 158 S CA -0.191 57.766 58.200 -0.406 0.000 0.837 158 S CB 1.417 64.248 63.200 -0.614 0.000 1.124 158 S HN 1.807 nan 8.310 nan 0.000 0.465 159 V N -1.230 118.445 119.914 -0.398 0.000 3.160 159 V HA 0.699 4.819 4.120 0.000 0.000 0.310 159 V C -0.357 175.583 176.094 -0.258 0.000 1.181 159 V CA -1.345 60.794 62.300 -0.269 0.000 1.047 159 V CB 1.477 33.187 31.823 -0.188 0.000 1.068 159 V HN 1.221 nan 8.190 nan 0.000 0.441 160 K N 1.425 121.723 120.400 -0.169 0.000 2.412 160 K HA 0.308 4.628 4.320 0.000 0.000 0.281 160 K C -0.375 176.178 176.600 -0.078 0.000 1.027 160 K CA -0.525 55.691 56.287 -0.119 0.000 0.989 160 K CB 0.775 33.231 32.500 -0.072 0.000 0.935 160 K HN 0.745 nan 8.250 nan 0.000 0.475 161 L N 4.890 126.074 121.223 -0.064 0.000 2.559 161 L HA 0.119 4.459 4.340 0.000 0.000 0.274 161 L C 1.011 177.869 176.870 -0.021 0.000 1.205 161 L CA 2.118 56.933 54.840 -0.041 0.000 0.907 161 L CB 0.322 42.349 42.059 -0.053 0.000 1.153 161 L HN 0.997 nan 8.230 nan 0.000 0.490 162 G N 2.818 111.612 108.800 -0.010 0.000 2.253 162 G HA2 -0.171 3.789 3.960 0.000 0.000 0.209 162 G HA3 -0.171 3.789 3.960 0.000 0.000 0.209 162 G C 0.184 175.086 174.900 0.003 0.000 0.997 162 G CA -0.218 44.882 45.100 -0.001 0.000 0.640 162 G HN 0.535 nan 8.290 nan 0.000 0.496 163 K N 1.122 121.519 120.400 -0.005 0.000 2.130 163 K HA 0.577 4.897 4.320 0.000 0.000 0.268 163 K C 0.464 177.062 176.600 -0.003 0.000 0.983 163 K CA -0.832 55.442 56.287 -0.022 0.000 0.893 163 K CB 1.613 34.082 32.500 -0.052 0.000 1.066 163 K HN 0.173 nan 8.250 nan 0.000 0.450 164 I N 4.549 125.108 120.570 -0.017 0.000 2.452 164 I HA 0.071 4.241 4.170 0.000 0.000 0.287 164 I C -1.873 174.210 176.117 -0.057 0.000 1.079 164 I CA -2.498 58.800 61.300 -0.003 0.000 1.387 164 I CB 0.176 38.169 38.000 -0.011 0.000 1.404 164 I HN 0.139 nan 8.210 nan 0.000 0.522 165 P HA 0.098 nan 4.420 nan 0.000 0.263 165 P C 0.036 177.259 177.300 -0.128 0.000 1.601 165 P CA -0.073 62.944 63.100 -0.139 0.000 1.161 165 P CB -0.333 31.241 31.700 -0.210 0.000 1.730 166 T N -1.663 112.828 114.554 -0.105 0.000 2.884 166 T HA 0.252 4.602 4.350 0.000 0.000 0.277 166 T C 1.489 176.155 174.700 -0.057 0.000 0.976 166 T CA -0.703 61.347 62.100 -0.084 0.000 0.956 166 T CB 0.288 69.108 68.868 -0.081 0.000 1.113 166 T HN -0.074 nan 8.240 nan 0.000 0.554 167 V N 1.094 120.995 119.914 -0.023 0.000 2.287 167 V HA -0.161 3.959 4.120 0.000 0.000 0.248 167 V C 2.708 178.811 176.094 0.015 0.000 1.053 167 V CA 2.156 64.469 62.300 0.023 0.000 1.027 167 V CB -0.991 30.846 31.823 0.022 0.000 0.646 167 V HN 0.912 nan 8.190 nan 0.000 0.447 168 E N -0.371 119.816 120.200 -0.022 0.000 2.230 168 E HA -0.101 4.249 4.350 0.000 0.000 0.192 168 E C 1.987 178.561 176.600 -0.043 0.000 0.987 168 E CA 0.639 57.020 56.400 -0.032 0.000 0.841 168 E CB -0.140 29.534 29.700 -0.043 0.000 0.783 168 E HN 0.511 nan 8.360 nan 0.000 0.481 169 N N 0.559 119.224 118.700 -0.059 0.000 2.300 169 N HA -0.015 4.725 4.740 0.000 0.000 0.179 169 N C 0.412 175.865 175.510 -0.095 0.000 1.016 169 N CA 0.423 53.426 53.050 -0.079 0.000 0.876 169 N CB 0.134 38.567 38.487 -0.090 0.000 0.979 169 N HN -0.078 nan 8.380 nan 0.000 0.432 170 S N 0.266 115.909 115.700 -0.096 0.000 2.614 170 S HA 0.321 4.791 4.470 0.000 0.000 0.265 170 S C 0.259 174.795 174.600 -0.107 0.000 1.303 170 S CA -0.471 57.635 58.200 -0.156 0.000 1.000 170 S CB 1.448 64.496 63.200 -0.255 0.000 0.935 170 S HN 0.172 nan 8.310 nan 0.000 0.551 171 I N 0.859 121.303 120.570 -0.210 0.000 2.509 171 I HA 0.473 4.643 4.170 0.000 0.000 0.293 171 I C -1.603 174.324 176.117 -0.316 0.000 1.020 171 I CA -1.003 60.176 61.300 -0.203 0.000 1.088 171 I CB 0.955 38.754 38.000 -0.334 0.000 1.267 171 I HN 0.503 nan 8.210 nan 0.000 0.430 172 F N 6.596 126.323 119.950 -0.371 0.000 2.391 172 F HA 0.340 4.867 4.527 0.000 0.000 0.359 172 F C 1.314 176.954 175.800 -0.266 0.000 1.122 172 F CA -0.410 57.436 58.000 -0.256 0.000 1.120 172 F CB 0.651 39.536 39.000 -0.191 0.000 1.142 172 F HN 0.555 nan 8.300 nan 0.000 0.483 173 H N 3.786 122.875 119.070 0.031 0.000 2.329 173 H HA 0.155 4.711 4.556 -0.000 0.000 0.306 173 H C 0.502 175.876 175.328 0.077 0.000 1.062 173 H CA 1.291 57.279 56.048 -0.101 0.000 1.364 173 H CB 0.425 29.999 29.762 -0.314 0.000 1.409 173 H HN 0.559 nan 8.280 nan 0.000 0.519 174 M N -1.446 118.316 119.600 0.270 0.000 2.790 174 M HA 0.601 5.081 4.480 0.000 0.000 0.272 174 M C -1.600 174.614 176.300 -0.144 0.000 1.168 174 M CA -0.982 54.440 55.300 0.202 0.000 0.829 174 M CB 2.307 35.058 32.600 0.252 0.000 1.675 174 M HN -0.074 nan 8.290 nan 0.000 0.505 175 A N 1.531 124.079 122.820 -0.452 0.000 2.462 175 A HA 0.799 5.119 4.320 0.000 0.000 0.243 175 A C 0.021 177.366 177.584 -0.399 0.000 1.076 175 A CA 0.385 51.909 52.037 -0.855 0.000 0.773 175 A CB -0.284 18.404 19.000 -0.521 0.000 1.010 175 A HN 1.962 nan 8.150 nan 0.000 0.493 176 A N 2.034 124.656 122.820 -0.330 0.000 2.580 176 A HA 0.518 4.838 4.320 0.000 0.000 0.301 176 A C -0.359 177.156 177.584 -0.116 0.000 1.054 176 A CA -0.168 51.695 52.037 -0.291 0.000 0.751 176 A CB 0.130 19.029 19.000 -0.169 0.000 1.275 176 A HN 1.613 nan 8.150 nan 0.000 0.403 177 W N 1.334 122.629 121.300 -0.008 0.000 2.846 177 W HA 0.590 5.250 4.660 -0.000 0.000 0.391 177 W C -0.043 176.495 176.519 0.032 0.000 1.011 177 W CA 0.191 57.537 57.345 0.003 0.000 1.832 177 W CB 0.316 29.779 29.460 0.005 0.000 1.151 177 W HN 0.924 nan 8.180 nan 0.000 0.582 178 S N 0.437 116.250 115.700 0.188 0.000 2.548 178 S HA 0.677 5.147 4.470 0.000 0.000 0.278 178 S C -0.632 173.995 174.600 0.044 0.000 1.150 178 S CA -0.047 58.266 58.200 0.189 0.000 0.907 178 S CB 1.274 64.639 63.200 0.275 0.000 1.108 178 S HN 0.327 nan 8.310 nan 0.000 0.459 179 G N 1.175 110.023 108.800 0.080 0.000 2.725 179 G HA2 0.814 4.774 3.960 0.000 0.000 0.288 179 G HA3 0.814 4.774 3.960 0.000 0.000 0.288 179 G C -1.183 173.695 174.900 -0.036 0.000 1.399 179 G CA -0.398 44.740 45.100 0.064 0.000 0.859 179 G HN 1.003 nan 8.290 nan 0.000 0.479 180 S N -1.974 113.694 115.700 -0.054 0.000 2.615 180 S HA 0.871 5.341 4.470 0.000 0.000 0.268 180 S C -1.218 173.319 174.600 -0.105 0.000 1.146 180 S CA 0.391 58.438 58.200 -0.256 0.000 0.818 180 S CB 1.350 64.386 63.200 -0.272 0.000 1.111 180 S HN 2.311 nan 8.310 nan 0.000 0.465 181 A N 0.527 123.259 122.820 -0.147 0.000 2.608 181 A HA 0.873 5.193 4.320 0.000 0.000 0.292 181 A C -1.014 176.592 177.584 0.035 0.000 1.066 181 A CA -0.159 51.764 52.037 -0.191 0.000 0.676 181 A CB 0.584 19.110 19.000 -0.791 0.000 1.277 181 A HN 2.247 nan 8.150 nan 0.000 0.413 182 c N -0.656 118.023 118.600 0.132 0.000 3.292 182 c HA 0.746 5.316 4.570 0.000 0.000 0.368 182 c C -0.869 173.239 174.090 0.030 0.000 1.141 182 c CA -0.759 55.674 56.329 0.172 0.000 1.194 182 c CB 0.206 42.768 42.510 0.085 0.000 1.533 182 c HN 1.319 nan 8.230 nan 0.000 0.532 183 H N 1.000 119.889 119.070 -0.301 0.000 2.458 183 H HA 0.552 5.108 4.556 0.000 0.000 0.330 183 H C 0.644 175.830 175.328 -0.236 0.000 1.111 183 H CA 0.445 56.137 56.048 -0.593 0.000 1.245 183 H CB 1.433 30.539 29.762 -1.093 0.000 1.456 183 H HN 0.838 nan 8.280 nan 0.000 0.488 184 D N 2.239 122.469 120.400 -0.283 0.000 2.363 184 D HA 0.157 4.797 4.640 0.000 0.000 0.214 184 D C 1.485 177.885 176.300 0.166 0.000 1.093 184 D CA 0.522 54.522 54.000 -0.000 0.000 0.837 184 D CB 0.435 41.283 40.800 0.079 0.000 0.948 184 D HN 0.826 nan 8.370 nan 0.000 0.507 185 G N 0.630 109.530 108.800 0.167 0.000 2.284 185 G HA2 -0.316 3.644 3.960 0.000 0.000 0.216 185 G HA3 -0.316 3.644 3.960 0.000 0.000 0.216 185 G C 1.176 176.125 174.900 0.082 0.000 1.009 185 G CA 0.257 45.479 45.100 0.203 0.000 0.625 185 G HN 0.413 nan 8.290 nan 0.000 0.501 186 K N -0.179 120.166 120.400 -0.091 0.000 2.387 186 K HA 0.445 4.765 4.320 0.000 0.000 0.197 186 K C 0.540 176.971 176.600 -0.282 0.000 1.127 186 K CA 0.846 57.041 56.287 -0.154 0.000 0.950 186 K CB 0.904 33.278 32.500 -0.209 0.000 1.017 186 K HN 0.299 nan 8.250 nan 0.000 0.519 187 E N -0.532 119.289 120.200 -0.631 0.000 2.401 187 E HA 0.188 4.538 4.350 0.000 0.000 0.280 187 E C -1.968 174.071 176.600 -0.936 0.000 1.039 187 E CA -0.678 55.291 56.400 -0.719 0.000 0.814 187 E CB 0.613 29.863 29.700 -0.749 0.000 1.275 187 E HN 0.015 nan 8.360 nan 0.000 0.448 188 W N 1.694 122.663 121.300 -0.551 0.000 2.266 188 W HA 0.423 5.083 4.660 0.000 0.000 0.317 188 W C 0.065 176.243 176.519 -0.568 0.000 1.310 188 W CA -0.064 56.988 57.345 -0.489 0.000 1.207 188 W CB 1.466 30.655 29.460 -0.451 0.000 1.199 188 W HN 0.189 nan 8.180 nan 0.000 0.544 189 T N 3.741 118.189 114.554 -0.177 0.000 2.794 189 T HA 0.385 4.735 4.350 0.000 0.000 0.280 189 T C -1.164 173.346 174.700 -0.317 0.000 0.987 189 T CA -0.460 61.596 62.100 -0.074 0.000 0.993 189 T CB 0.393 69.307 68.868 0.077 0.000 0.939 189 T HN 0.063 nan 8.240 nan 0.000 0.449 190 Y N 2.017 122.347 120.300 0.050 0.000 2.393 190 Y HA 0.683 5.233 4.550 0.000 0.000 0.341 190 Y C -0.009 175.867 175.900 -0.040 0.000 0.988 190 Y CA -1.203 56.858 58.100 -0.064 0.000 1.078 190 Y CB 1.111 39.496 38.460 -0.124 0.000 1.203 190 Y HN 0.457 nan 8.280 nan 0.000 0.453 191 I N 2.077 122.690 120.570 0.071 0.000 2.498 191 I HA 0.761 4.931 4.170 0.000 0.000 0.290 191 I C -0.066 176.055 176.117 0.007 0.000 1.032 191 I CA -0.444 60.870 61.300 0.024 0.000 1.073 191 I CB 2.316 40.296 38.000 -0.033 0.000 1.251 191 I HN 0.791 nan 8.210 nan 0.000 0.426 192 G N 4.987 113.776 108.800 -0.019 0.000 2.753 192 G HA2 0.604 4.564 3.960 0.000 0.000 0.295 192 G HA3 0.604 4.564 3.960 0.000 0.000 0.295 192 G C -1.622 173.165 174.900 -0.188 0.000 1.437 192 G CA -0.413 44.637 45.100 -0.083 0.000 1.094 192 G HN 0.303 nan 8.290 nan 0.000 0.540 193 V N 3.139 122.860 119.914 -0.322 0.000 2.398 193 V HA 0.656 4.776 4.120 0.000 0.000 0.286 193 V C -0.443 174.996 176.094 -1.091 0.000 1.026 193 V CA -0.540 61.433 62.300 -0.545 0.000 0.868 193 V CB 1.294 32.812 31.823 -0.509 0.000 0.982 193 V HN 0.977 nan 8.190 nan 0.000 0.443 194 D N 2.583 122.429 120.400 -0.923 0.000 2.867 194 D HA 0.812 5.452 4.640 0.000 0.000 0.308 194 D C 0.107 176.201 176.300 -0.342 0.000 1.202 194 D CA 0.027 53.378 54.000 -1.081 0.000 1.035 194 D CB 1.526 41.964 40.800 -0.603 0.000 1.427 194 D HN 1.156 nan 8.370 nan 0.000 0.570 195 G N -0.870 107.961 108.800 0.050 0.000 2.498 195 G HA2 0.158 4.118 3.960 0.000 0.000 0.651 195 G HA3 0.158 4.118 3.960 0.000 0.000 0.651 195 G C -2.987 172.117 174.900 0.339 0.000 1.284 195 G CA -0.452 44.747 45.100 0.166 0.000 0.950 195 G HN 0.689 nan 8.290 nan 0.000 0.511 196 P HA 0.456 nan 4.420 nan 0.000 0.278 196 P C 0.624 178.020 177.300 0.160 0.000 1.258 196 P CA -0.269 62.932 63.100 0.168 0.000 0.811 196 P CB 1.207 32.966 31.700 0.098 0.000 1.063 197 E N 1.271 121.515 120.200 0.073 0.000 2.068 197 E HA -0.250 4.100 4.350 0.000 0.000 0.207 197 E C 1.486 178.111 176.600 0.042 0.000 1.032 197 E CA 2.398 58.809 56.400 0.019 0.000 0.839 197 E CB -1.050 28.635 29.700 -0.025 0.000 0.758 197 E HN 0.720 nan 8.360 nan 0.000 0.457 198 N N -1.165 117.558 118.700 0.038 0.000 2.461 198 N HA -0.049 4.691 4.740 0.000 0.000 0.188 198 N C 0.386 175.921 175.510 0.042 0.000 1.134 198 N CA 0.289 53.356 53.050 0.028 0.000 0.878 198 N CB 0.265 38.763 38.487 0.018 0.000 0.972 198 N HN -0.084 nan 8.380 nan 0.000 0.456 199 N N 0.268 119.011 118.700 0.072 0.000 2.581 199 N HA 0.202 4.942 4.740 0.000 0.000 0.274 199 N C -1.050 174.527 175.510 0.111 0.000 1.629 199 N CA -0.218 52.880 53.050 0.081 0.000 0.884 199 N CB 0.718 39.247 38.487 0.070 0.000 1.423 199 N HN 0.352 nan 8.380 nan 0.000 0.507 200 A N 0.364 123.272 122.820 0.147 0.000 2.409 200 A HA 0.478 4.798 4.320 0.000 0.000 0.246 200 A C -0.225 177.391 177.584 0.053 0.000 1.099 200 A CA 0.146 52.284 52.037 0.168 0.000 0.789 200 A CB 0.319 19.534 19.000 0.357 0.000 1.053 200 A HN 0.411 nan 8.150 nan 0.000 0.503 201 L N 0.161 121.355 121.223 -0.049 0.000 2.470 201 L HA 0.585 4.925 4.340 0.000 0.000 0.268 201 L C -0.904 175.875 176.870 -0.151 0.000 0.964 201 L CA -0.319 54.457 54.840 -0.107 0.000 0.839 201 L CB 1.759 43.747 42.059 -0.118 0.000 1.276 201 L HN 0.738 nan 8.230 nan 0.000 0.403 202 L N 4.946 126.113 121.223 -0.093 0.000 2.326 202 L HA 0.527 4.867 4.340 0.000 0.000 0.278 202 L C -0.787 176.047 176.870 -0.061 0.000 1.092 202 L CA -0.070 54.726 54.840 -0.073 0.000 0.810 202 L CB 0.448 42.513 42.059 0.009 0.000 1.153 202 L HN 0.640 nan 8.230 nan 0.000 0.439 203 K N 6.451 126.821 120.400 -0.050 0.000 2.371 203 K HA 0.588 4.908 4.320 0.000 0.000 0.251 203 K C -1.351 175.285 176.600 0.060 0.000 0.934 203 K CA -0.630 55.662 56.287 0.008 0.000 0.798 203 K CB 2.475 34.981 32.500 0.011 0.000 1.204 203 K HN 0.504 nan 8.250 nan 0.000 0.427 204 I N 2.048 122.677 120.570 0.098 0.000 2.509 204 I HA 0.360 4.531 4.170 0.000 0.000 0.293 204 I C -0.638 175.571 176.117 0.153 0.000 1.020 204 I CA -0.855 60.508 61.300 0.105 0.000 1.088 204 I CB 2.004 40.038 38.000 0.057 0.000 1.267 204 I HN 0.453 nan 8.210 nan 0.000 0.430 205 K N 5.430 125.923 120.400 0.155 0.000 2.426 205 K HA 0.390 4.710 4.320 0.000 0.000 0.254 205 K C -1.980 174.772 176.600 0.253 0.000 0.936 205 K CA -0.597 55.743 56.287 0.089 0.000 0.801 205 K CB 1.790 34.241 32.500 -0.083 0.000 1.139 205 K HN 0.500 nan 8.250 nan 0.000 0.424 206 Y N 4.560 124.893 120.300 0.054 0.000 2.388 206 Y HA 0.374 4.924 4.550 -0.000 0.000 0.328 206 Y C 0.628 176.594 175.900 0.110 0.000 0.963 206 Y CA 0.782 58.927 58.100 0.076 0.000 1.240 206 Y CB 1.138 39.618 38.460 0.034 0.000 1.118 206 Y HN 1.005 nan 8.280 nan 0.000 0.484 207 G N 4.744 113.525 108.800 -0.031 0.000 2.601 207 G HA2 -0.343 3.617 3.960 0.000 0.000 0.306 207 G HA3 -0.343 3.617 3.960 0.000 0.000 0.306 207 G C 0.885 175.860 174.900 0.124 0.000 1.172 207 G CA 0.769 45.906 45.100 0.063 0.000 0.966 207 G HN 0.502 nan 8.290 nan 0.000 0.542 208 E N 1.461 121.682 120.200 0.034 0.000 2.364 208 E HA 0.452 4.802 4.350 0.000 0.000 0.196 208 E C 1.473 178.002 176.600 -0.118 0.000 0.990 208 E CA 0.808 57.190 56.400 -0.030 0.000 0.886 208 E CB 0.239 29.942 29.700 0.006 0.000 0.866 208 E HN 0.936 nan 8.360 nan 0.000 0.493 209 A N 1.073 123.864 122.820 -0.049 0.000 2.328 209 A HA 0.365 4.685 4.320 0.000 0.000 0.284 209 A C -0.832 176.682 177.584 -0.116 0.000 1.160 209 A CA -0.379 51.644 52.037 -0.022 0.000 0.818 209 A CB -0.156 18.897 19.000 0.089 0.000 1.087 209 A HN -0.016 nan 8.150 nan 0.000 0.504 210 Y N 1.703 122.066 120.300 0.106 0.000 2.465 210 Y HA 0.245 4.795 4.550 0.000 0.000 0.331 210 Y C 1.740 177.689 175.900 0.081 0.000 1.102 210 Y CA 0.938 59.093 58.100 0.091 0.000 1.358 210 Y CB 0.827 39.323 38.460 0.060 0.000 1.213 210 Y HN 0.786 nan 8.280 nan 0.000 0.525 211 T N -2.749 111.915 114.554 0.184 0.000 2.954 211 T HA 0.257 4.607 4.350 0.000 0.000 0.252 211 T C -0.137 174.611 174.700 0.080 0.000 0.983 211 T CA 0.071 62.239 62.100 0.113 0.000 0.941 211 T CB 0.577 69.491 68.868 0.077 0.000 1.141 211 T HN 0.494 nan 8.240 nan 0.000 0.500 212 D N 0.467 120.919 120.400 0.086 0.000 2.742 212 D HA 0.460 5.100 4.640 0.000 0.000 0.262 212 D C -1.478 174.852 176.300 0.050 0.000 1.240 212 D CA -0.019 54.016 54.000 0.058 0.000 0.752 212 D CB 2.018 42.840 40.800 0.036 0.000 1.290 212 D HN 0.351 nan 8.370 nan 0.000 0.420 213 T N -1.662 112.910 114.554 0.029 0.000 2.883 213 T HA 0.687 5.037 4.350 0.000 0.000 0.301 213 T C -1.533 173.176 174.700 0.014 0.000 1.158 213 T CA -0.656 61.428 62.100 -0.026 0.000 1.007 213 T CB 1.646 70.426 68.868 -0.147 0.000 1.186 213 T HN 0.324 nan 8.240 nan 0.000 0.499 214 Y N 0.817 121.009 120.300 -0.180 0.000 2.477 214 Y HA 0.526 5.076 4.550 0.000 0.000 0.347 214 Y C -0.341 175.447 175.900 -0.187 0.000 0.981 214 Y CA -0.838 57.196 58.100 -0.110 0.000 1.033 214 Y CB 1.687 40.138 38.460 -0.014 0.000 1.245 214 Y HN 0.813 nan 8.280 nan 0.000 0.455 215 H N 2.276 121.167 119.070 -0.298 0.000 2.472 215 H HA 0.202 4.758 4.556 -0.000 0.000 0.335 215 H C -0.234 175.065 175.328 -0.048 0.000 1.136 215 H CA -0.422 55.541 56.048 -0.141 0.000 1.264 215 H CB 2.085 31.753 29.762 -0.157 0.000 1.486 215 H HN 0.610 nan 8.280 nan 0.000 0.517 216 S N 1.782 117.557 115.700 0.124 0.000 2.546 216 S HA -0.078 4.392 4.470 0.000 0.000 0.290 216 S C 0.597 175.240 174.600 0.072 0.000 1.290 216 S CA -0.043 58.187 58.200 0.049 0.000 1.069 216 S CB -0.158 63.060 63.200 0.031 0.000 0.846 216 S HN 0.641 nan 8.310 nan 0.000 0.495 217 Y N 2.466 122.821 120.300 0.091 0.000 2.453 217 Y HA 0.685 5.235 4.550 0.000 0.000 0.247 217 Y C 1.061 176.998 175.900 0.062 0.000 1.124 217 Y CA -0.005 58.138 58.100 0.072 0.000 1.243 217 Y CB -0.181 38.351 38.460 0.120 0.000 1.213 217 Y HN 0.594 nan 8.280 nan 0.000 0.523 218 A N 0.285 122.978 122.820 -0.211 0.000 2.585 218 A HA 0.272 4.592 4.320 0.000 0.000 0.266 218 A C 0.372 177.913 177.584 -0.071 0.000 1.178 218 A CA -0.078 51.910 52.037 -0.082 0.000 0.966 218 A CB -0.645 18.286 19.000 -0.115 0.000 1.170 218 A HN 0.432 nan 8.150 nan 0.000 0.558 219 N N 0.365 119.021 118.700 -0.072 0.000 2.721 219 N HA -0.177 4.563 4.740 0.000 0.000 0.249 219 N C -0.549 174.945 175.510 -0.027 0.000 1.072 219 N CA 1.073 54.107 53.050 -0.027 0.000 0.710 219 N CB -0.984 37.501 38.487 -0.004 0.000 0.993 219 N HN 0.446 nan 8.380 nan 0.000 0.547 220 N N 0.741 119.411 118.700 -0.050 0.000 2.732 220 N HA 0.275 5.015 4.740 0.000 0.000 0.247 220 N C -0.825 174.664 175.510 -0.035 0.000 1.305 220 N CA -0.452 52.576 53.050 -0.037 0.000 0.762 220 N CB 0.230 38.693 38.487 -0.040 0.000 1.361 220 N HN 0.271 nan 8.380 nan 0.000 0.545 221 I N 1.047 121.621 120.570 0.007 0.000 7.316 221 I HA -0.332 3.838 4.170 0.000 0.000 0.126 221 I C 0.070 176.252 176.117 0.109 0.000 1.806 221 I CA 0.033 61.366 61.300 0.056 0.000 2.125 221 I CB -0.835 37.136 38.000 -0.048 0.000 3.572 221 I HN 0.390 nan 8.210 nan 0.000 0.196 222 L N 4.361 125.660 121.223 0.127 0.000 2.559 222 L HA 0.330 4.670 4.340 0.000 0.000 0.282 222 L C 0.598 177.591 176.870 0.205 0.000 1.232 222 L CA 1.161 56.051 54.840 0.084 0.000 0.885 222 L CB 0.383 42.480 42.059 0.062 0.000 1.131 222 L HN 0.455 nan 8.230 nan 0.000 0.498 223 R N 1.908 122.485 120.500 0.128 0.000 2.710 223 R HA 0.637 4.977 4.340 0.000 0.000 0.270 223 R C -1.051 175.290 176.300 0.068 0.000 1.021 223 R CA -0.332 55.865 56.100 0.161 0.000 0.889 223 R CB 1.997 32.372 30.300 0.125 0.000 1.243 223 R HN 0.800 nan 8.270 nan 0.000 0.464 224 T N -0.918 113.671 114.554 0.059 0.000 2.626 224 T HA 0.193 4.543 4.350 0.000 0.000 0.279 224 T C 0.255 174.940 174.700 -0.026 0.000 0.983 224 T CA -0.386 61.703 62.100 -0.019 0.000 1.059 224 T CB 1.659 70.493 68.868 -0.056 0.000 1.396 224 T HN 0.586 nan 8.240 nan 0.000 0.519 225 Q N 0.060 119.804 119.800 -0.092 0.000 2.124 225 Q HA -0.032 4.308 4.340 0.000 0.000 0.202 225 Q C -0.120 175.818 176.000 -0.102 0.000 0.977 225 Q CA 1.255 56.992 55.803 -0.111 0.000 0.850 225 Q CB 0.065 28.701 28.738 -0.169 0.000 0.901 225 Q HN 0.611 nan 8.270 nan 0.000 0.429 226 E N -0.225 119.893 120.200 -0.137 0.000 2.791 226 E HA -0.170 4.180 4.350 0.000 0.000 0.271 226 E C -0.532 175.818 176.600 -0.418 0.000 1.044 226 E CA 1.155 57.494 56.400 -0.102 0.000 0.814 226 E CB -2.203 27.613 29.700 0.192 0.000 1.400 226 E HN 0.464 nan 8.360 nan 0.000 0.423 227 S N -2.591 112.620 115.700 -0.815 0.000 2.672 227 S HA 0.751 5.221 4.470 0.000 0.000 0.271 227 S C -0.324 173.714 174.600 -0.936 0.000 1.171 227 S CA -0.627 56.938 58.200 -1.058 0.000 0.817 227 S CB 1.696 64.736 63.200 -0.267 0.000 1.150 227 S HN 0.673 nan 8.310 nan 0.000 0.478 228 A N 0.782 123.329 122.820 -0.455 0.000 2.548 228 A HA 0.466 4.786 4.320 0.000 0.000 0.247 228 A C 1.038 178.575 177.584 -0.078 0.000 1.067 228 A CA -0.098 51.873 52.037 -0.110 0.000 0.757 228 A CB -1.624 17.491 19.000 0.191 0.000 0.996 228 A HN 1.579 nan 8.150 nan 0.000 0.504 229 c N 2.170 120.732 118.600 -0.063 0.000 2.711 229 c HA 0.520 5.090 4.570 0.000 0.000 0.306 229 c C 0.342 174.459 174.090 0.046 0.000 1.479 229 c CA -1.259 55.061 56.329 -0.015 0.000 2.271 229 c CB -0.182 42.313 42.510 -0.026 0.000 2.155 229 c HN 0.802 nan 8.230 nan 0.000 0.674 230 N N -0.614 118.120 118.700 0.056 0.000 2.454 230 N HA 0.414 5.154 4.740 0.000 0.000 0.291 230 N C -1.700 173.952 175.510 0.237 0.000 1.079 230 N CA -0.140 52.972 53.050 0.103 0.000 0.893 230 N CB 1.818 40.180 38.487 -0.208 0.000 1.512 230 N HN 0.757 nan 8.380 nan 0.000 0.497 231 c N 2.472 121.258 118.600 0.310 0.000 2.382 231 c HA 0.664 5.234 4.570 0.000 0.000 0.327 231 c C 0.410 174.604 174.090 0.173 0.000 1.250 231 c CA -0.778 55.662 56.329 0.184 0.000 1.707 231 c CB 0.305 42.826 42.510 0.019 0.000 2.272 231 c HN 0.682 nan 8.230 nan 0.000 0.506 232 I N 1.894 122.498 120.570 0.056 0.000 2.534 232 I HA 0.572 4.742 4.170 0.000 0.000 0.288 232 I C 0.813 176.669 176.117 -0.435 0.000 1.077 232 I CA 0.413 61.569 61.300 -0.241 0.000 1.051 232 I CB 1.467 39.423 38.000 -0.073 0.000 1.234 232 I HN 0.949 nan 8.210 nan 0.000 0.425 233 G N 4.725 112.995 108.800 -0.883 0.000 2.321 233 G HA2 -0.165 3.795 3.960 0.000 0.000 0.287 233 G HA3 -0.165 3.795 3.960 0.000 0.000 0.287 233 G C 1.040 175.305 174.900 -1.058 0.000 1.018 233 G CA 0.633 45.278 45.100 -0.760 0.000 0.855 233 G HN 2.016 nan 8.290 nan 0.000 0.507 234 G N -1.553 106.588 108.800 -1.098 0.000 2.195 234 G HA2 -0.297 3.663 3.960 0.000 0.000 0.246 234 G HA3 -0.297 3.663 3.960 0.000 0.000 0.246 234 G C 0.184 174.576 174.900 -0.847 0.000 0.984 234 G CA 0.383 44.522 45.100 -1.602 0.000 0.633 234 G HN 1.024 nan 8.290 nan 0.000 0.525 235 N N 0.581 118.938 118.700 -0.573 0.000 2.419 235 N HA 0.481 5.221 4.740 0.000 0.000 0.264 235 N C -0.167 175.111 175.510 -0.386 0.000 1.031 235 N CA 0.217 52.987 53.050 -0.468 0.000 0.951 235 N CB 1.309 39.557 38.487 -0.398 0.000 1.101 235 N HN 0.268 nan 8.380 nan 0.000 0.488 236 c N 2.648 120.999 118.600 -0.417 0.000 2.355 236 c HA 0.484 5.054 4.570 0.000 0.000 0.332 236 c C -0.246 173.615 174.090 -0.382 0.000 1.255 236 c CA -0.786 55.393 56.329 -0.250 0.000 1.792 236 c CB -0.850 41.571 42.510 -0.148 0.000 2.300 236 c HN 0.572 nan 8.230 nan 0.000 0.515 237 Y N 2.277 122.547 120.300 -0.050 0.000 2.364 237 Y HA 0.688 5.239 4.550 0.000 0.000 0.340 237 Y C -0.109 175.804 175.900 0.022 0.000 0.975 237 Y CA -0.726 57.360 58.100 -0.023 0.000 1.089 237 Y CB 1.258 39.681 38.460 -0.061 0.000 1.192 237 Y HN 0.544 nan 8.280 nan 0.000 0.454 238 L N 5.001 126.327 121.223 0.172 0.000 2.410 238 L HA 0.553 4.893 4.340 0.000 0.000 0.270 238 L C -1.016 175.801 176.870 -0.089 0.000 0.983 238 L CA -0.832 54.031 54.840 0.037 0.000 0.822 238 L CB 1.718 43.733 42.059 -0.074 0.000 1.285 238 L HN 0.702 nan 8.230 nan 0.000 0.409 239 M N 6.488 125.906 119.600 -0.304 0.000 2.216 239 M HA 0.499 4.979 4.480 0.000 0.000 0.356 239 M C -0.974 175.088 176.300 -0.398 0.000 1.205 239 M CA -0.395 54.433 55.300 -0.787 0.000 1.122 239 M CB 0.895 33.004 32.600 -0.818 0.000 1.571 239 M HN 0.735 nan 8.290 nan 0.000 0.464 240 I N 0.723 121.077 120.570 -0.359 0.000 2.934 240 I HA 0.776 4.946 4.170 0.000 0.000 0.306 240 I C -0.885 175.209 176.117 -0.038 0.000 1.110 240 I CA -0.544 60.674 61.300 -0.136 0.000 1.019 240 I CB 2.586 40.554 38.000 -0.055 0.000 1.227 240 I HN 0.620 nan 8.210 nan 0.000 0.434 241 T N 0.995 115.567 114.554 0.031 0.000 2.841 241 T HA 0.517 4.867 4.350 0.000 0.000 0.296 241 T C -2.084 172.599 174.700 -0.029 0.000 1.166 241 T CA -0.229 61.910 62.100 0.066 0.000 1.007 241 T CB 1.762 70.641 68.868 0.018 0.000 1.253 241 T HN 0.904 nan 8.240 nan 0.000 0.511 242 D N -0.652 119.674 120.400 -0.122 0.000 2.787 242 D HA 0.583 5.223 4.640 0.000 0.000 0.215 242 D C -0.398 175.786 176.300 -0.193 0.000 1.246 242 D CA 0.912 54.740 54.000 -0.285 0.000 0.798 242 D CB 1.515 41.821 40.800 -0.825 0.000 1.649 242 D HN 1.069 nan 8.370 nan 0.000 0.507 243 G N 0.777 109.495 108.800 -0.137 0.000 2.359 243 G HA2 0.332 4.292 3.960 0.000 0.000 0.303 243 G HA3 0.332 4.292 3.960 0.000 0.000 0.303 243 G C -1.106 173.750 174.900 -0.074 0.000 1.293 243 G CA -0.204 44.839 45.100 -0.095 0.000 0.964 243 G HN 0.558 nan 8.290 nan 0.000 0.531 244 S N -0.269 115.400 115.700 -0.053 0.000 2.531 244 S HA 0.516 4.986 4.470 0.000 0.000 0.279 244 S C 1.721 176.327 174.600 0.009 0.000 1.305 244 S CA 0.906 59.094 58.200 -0.020 0.000 1.058 244 S CB 0.948 64.148 63.200 -0.000 0.000 0.899 244 S HN 2.066 nan 8.310 nan 0.000 0.493 245 A N 4.191 127.030 122.820 0.032 0.000 2.125 245 A HA 0.030 4.350 4.320 0.000 0.000 0.219 245 A C 2.082 179.723 177.584 0.094 0.000 1.156 245 A CA 1.568 53.660 52.037 0.091 0.000 0.671 245 A CB -0.402 18.623 19.000 0.042 0.000 0.794 245 A HN 0.731 nan 8.150 nan 0.000 0.459 246 S N -2.121 113.599 115.700 0.033 0.000 2.512 246 S HA 0.393 4.863 4.470 0.000 0.000 0.216 246 S C 1.067 175.626 174.600 -0.068 0.000 1.006 246 S CA 0.331 58.508 58.200 -0.039 0.000 0.915 246 S CB 0.494 63.672 63.200 -0.036 0.000 0.824 246 S HN 0.776 nan 8.310 nan 0.000 0.497 247 G N 1.044 109.858 108.800 0.023 0.000 3.340 247 G HA2 0.472 4.432 3.960 0.000 0.000 0.176 247 G HA3 0.472 4.432 3.960 0.000 0.000 0.176 247 G C -0.794 174.214 174.900 0.180 0.000 1.103 247 G CA -0.519 44.627 45.100 0.077 0.000 0.779 247 G HN 0.139 nan 8.290 nan 0.000 0.673 248 I N 1.720 122.377 120.570 0.146 0.000 2.496 248 I HA 0.396 4.566 4.170 0.000 0.000 0.285 248 I C -0.254 175.800 176.117 -0.105 0.000 1.080 248 I CA 0.103 61.462 61.300 0.098 0.000 1.404 248 I CB 0.694 38.751 38.000 0.095 0.000 1.403 248 I HN 0.058 nan 8.210 nan 0.000 0.539 249 S N 5.360 120.885 115.700 -0.292 0.000 2.496 249 S HA 0.182 4.652 4.470 0.000 0.000 0.221 249 S C -0.156 174.375 174.600 -0.116 0.000 1.260 249 S CA -0.691 57.328 58.200 -0.302 0.000 1.181 249 S CB 0.709 63.555 63.200 -0.589 0.000 1.136 249 S HN 0.593 nan 8.310 nan 0.000 0.467 250 E N 2.520 122.748 120.200 0.046 0.000 2.105 250 E HA 0.272 4.622 4.350 0.000 0.000 0.285 250 E C 0.452 177.168 176.600 0.194 0.000 1.055 250 E CA -0.630 55.842 56.400 0.119 0.000 0.843 250 E CB 0.318 30.102 29.700 0.140 0.000 1.067 250 E HN 0.781 nan 8.360 nan 0.000 0.398 251 C N 3.884 123.262 119.300 0.131 0.000 2.657 251 C HA 0.542 5.002 4.460 0.000 0.000 0.404 251 C C 0.224 175.265 174.990 0.086 0.000 1.291 251 C CA -0.693 58.385 59.018 0.100 0.000 2.218 251 C CB 0.049 27.782 27.740 -0.011 0.000 2.687 251 C HN 0.810 nan 8.230 nan 0.000 0.634 252 R N 0.966 121.463 120.500 -0.006 0.000 2.930 252 R HA 0.765 5.105 4.340 0.000 0.000 0.257 252 R C -1.595 174.552 176.300 -0.256 0.000 1.107 252 R CA -0.534 55.529 56.100 -0.063 0.000 0.999 252 R CB 1.153 31.366 30.300 -0.145 0.000 1.209 252 R HN 0.678 nan 8.270 nan 0.000 0.486 253 F N 0.775 120.632 119.950 -0.154 0.000 2.529 253 F HA 0.446 4.974 4.527 0.000 0.000 0.320 253 F C -0.357 175.311 175.800 -0.220 0.000 1.118 253 F CA -0.800 57.119 58.000 -0.135 0.000 0.915 253 F CB 1.647 40.611 39.000 -0.060 0.000 1.161 253 F HN 0.028 nan 8.300 nan 0.000 0.445 254 L N 3.333 124.506 121.223 -0.084 0.000 2.322 254 L HA 0.495 4.835 4.340 0.000 0.000 0.279 254 L C -0.302 176.494 176.870 -0.124 0.000 1.036 254 L CA -0.889 53.839 54.840 -0.186 0.000 0.807 254 L CB 1.750 43.632 42.059 -0.295 0.000 1.226 254 L HN 0.524 nan 8.230 nan 0.000 0.433 255 K N 4.113 124.393 120.400 -0.201 0.000 2.293 255 K HA 0.609 4.929 4.320 0.000 0.000 0.267 255 K C -1.253 175.143 176.600 -0.341 0.000 1.010 255 K CA -0.403 55.648 56.287 -0.394 0.000 0.875 255 K CB 0.941 33.223 32.500 -0.363 0.000 1.106 255 K HN 0.519 nan 8.250 nan 0.000 0.450 256 I N 3.997 124.341 120.570 -0.376 0.000 2.465 256 I HA 0.409 4.579 4.170 0.000 0.000 0.291 256 I C -0.444 175.483 176.117 -0.316 0.000 1.014 256 I CA -0.902 60.233 61.300 -0.275 0.000 1.093 256 I CB 2.026 39.904 38.000 -0.203 0.000 1.267 256 I HN 0.527 nan 8.210 nan 0.000 0.431 257 R N 5.085 125.407 120.500 -0.297 0.000 2.476 257 R HA 0.335 4.675 4.340 0.000 0.000 0.305 257 R C -0.491 175.580 176.300 -0.381 0.000 0.965 257 R CA -0.369 55.527 56.100 -0.341 0.000 0.867 257 R CB 1.023 31.143 30.300 -0.300 0.000 1.176 257 R HN 0.674 nan 8.270 nan 0.000 0.447 258 E N 2.731 122.604 120.200 -0.544 0.000 2.238 258 E HA -0.283 4.067 4.350 0.000 0.000 0.219 258 E C 0.502 176.508 176.600 -0.991 0.000 1.275 258 E CA 0.906 56.675 56.400 -1.051 0.000 0.714 258 E CB -1.047 28.357 29.700 -0.495 0.000 1.154 258 E HN 1.149 nan 8.360 nan 0.000 0.363 259 G N -0.363 108.024 108.800 -0.689 0.000 2.199 259 G HA2 -0.355 3.605 3.960 0.000 0.000 0.254 259 G HA3 -0.355 3.605 3.960 0.000 0.000 0.254 259 G C 0.224 175.037 174.900 -0.145 0.000 0.982 259 G CA 0.432 45.372 45.100 -0.267 0.000 0.632 259 G HN 0.295 nan 8.290 nan 0.000 0.529 260 R N -0.474 119.917 120.500 -0.183 0.000 2.711 260 R HA 0.674 5.014 4.340 0.000 0.000 0.284 260 R C -0.134 176.097 176.300 -0.114 0.000 0.968 260 R CA -0.966 55.069 56.100 -0.108 0.000 0.924 260 R CB 1.527 31.773 30.300 -0.090 0.000 1.162 260 R HN 0.199 nan 8.270 nan 0.000 0.465 261 I N 4.323 124.853 120.570 -0.067 0.000 2.352 261 I HA 0.101 4.271 4.170 0.000 0.000 0.290 261 I C 1.434 177.511 176.117 -0.065 0.000 1.036 261 I CA 0.192 61.448 61.300 -0.073 0.000 1.336 261 I CB 0.839 38.830 38.000 -0.015 0.000 1.407 261 I HN 0.684 nan 8.210 nan 0.000 0.497 262 I N 2.515 123.023 120.570 -0.104 0.000 4.139 262 I HA 0.414 4.584 4.170 0.000 0.000 0.335 262 I C 0.339 176.411 176.117 -0.074 0.000 1.327 262 I CA -0.067 61.182 61.300 -0.085 0.000 1.112 262 I CB 0.242 38.177 38.000 -0.109 0.000 1.058 262 I HN 0.433 nan 8.210 nan 0.000 0.396 263 K N 1.759 122.103 120.400 -0.094 0.000 2.572 263 K HA 0.391 4.711 4.320 0.000 0.000 0.263 263 K C -1.431 175.086 176.600 -0.138 0.000 0.932 263 K CA -0.433 55.801 56.287 -0.087 0.000 0.838 263 K CB 2.289 34.745 32.500 -0.074 0.000 1.366 263 K HN 0.115 nan 8.250 nan 0.000 0.425 264 E N 3.544 123.634 120.200 -0.183 0.000 2.197 264 E HA 0.372 4.722 4.350 0.000 0.000 0.281 264 E C -0.638 175.606 176.600 -0.593 0.000 0.995 264 E CA -0.535 55.631 56.400 -0.390 0.000 0.808 264 E CB 1.657 31.091 29.700 -0.442 0.000 1.093 264 E HN 0.337 nan 8.360 nan 0.000 0.394 265 I N 3.556 123.810 120.570 -0.527 0.000 2.389 265 I HA 0.275 4.445 4.170 0.000 0.000 0.288 265 I C -0.974 174.910 176.117 -0.389 0.000 0.999 265 I CA -0.765 60.314 61.300 -0.367 0.000 1.129 265 I CB 0.707 38.663 38.000 -0.072 0.000 1.288 265 I HN 0.388 nan 8.210 nan 0.000 0.444 266 F N 6.644 126.627 119.950 0.055 0.000 2.361 266 F HA 0.479 5.006 4.527 -0.000 0.000 0.364 266 F C -2.072 173.766 175.800 0.063 0.000 1.120 266 F CA -2.566 55.459 58.000 0.042 0.000 1.102 266 F CB 0.232 39.235 39.000 0.006 0.000 1.183 266 F HN 0.217 nan 8.300 nan 0.000 0.476 267 P HA 0.243 nan 4.420 nan 0.000 0.272 267 P C -0.158 177.226 177.300 0.140 0.000 1.223 267 P CA -0.372 62.835 63.100 0.179 0.000 0.784 267 P CB 0.767 32.599 31.700 0.219 0.000 0.923 268 T N -1.930 112.682 114.554 0.097 0.000 2.950 268 T HA 0.735 5.085 4.350 0.000 0.000 0.288 268 T C 0.470 175.180 174.700 0.016 0.000 1.035 268 T CA 0.028 62.161 62.100 0.055 0.000 1.028 268 T CB 1.509 70.403 68.868 0.043 0.000 1.109 268 T HN 0.763 nan 8.240 nan 0.000 0.514 269 G N 1.074 109.862 108.800 -0.021 0.000 2.601 269 G HA2 -0.143 3.817 3.960 0.000 0.000 0.224 269 G HA3 -0.143 3.817 3.960 0.000 0.000 0.224 269 G C -0.352 174.508 174.900 -0.066 0.000 1.171 269 G CA -0.429 44.625 45.100 -0.077 0.000 1.009 269 G HN 0.864 nan 8.290 nan 0.000 0.589 270 R N 1.671 122.115 120.500 -0.095 0.000 2.612 270 R HA 0.364 4.704 4.340 0.000 0.000 0.273 270 R C 1.345 177.649 176.300 0.007 0.000 1.376 270 R CA 0.797 56.861 56.100 -0.061 0.000 1.171 270 R CB -0.196 30.049 30.300 -0.092 0.000 1.151 270 R HN 1.259 nan 8.270 nan 0.000 0.560 271 V N 0.934 120.863 119.914 0.025 0.000 3.477 271 V HA 0.154 4.274 4.120 0.000 0.000 0.297 271 V C 1.954 178.098 176.094 0.084 0.000 1.433 271 V CA -0.161 62.180 62.300 0.068 0.000 1.052 271 V CB 0.086 31.951 31.823 0.071 0.000 0.895 271 V HN 0.444 nan 8.190 nan 0.000 0.438 272 K N 1.087 121.527 120.400 0.067 0.000 2.049 272 K HA -0.265 4.055 4.320 0.000 0.000 0.219 272 K C 0.633 177.378 176.600 0.242 0.000 1.056 272 K CA 2.491 58.837 56.287 0.098 0.000 0.946 272 K CB -0.202 32.298 32.500 0.000 0.000 0.723 272 K HN 0.803 nan 8.250 nan 0.000 0.453 273 H N -1.278 117.893 119.070 0.168 0.000 3.240 273 H HA 0.220 4.776 4.556 -0.000 0.000 0.329 273 H C -1.832 173.564 175.328 0.114 0.000 1.024 273 H CA -0.648 55.502 56.048 0.171 0.000 1.487 273 H CB 1.691 31.599 29.762 0.243 0.000 1.909 273 H HN -0.014 nan 8.280 nan 0.000 0.465 274 T N 5.361 120.090 114.554 0.292 0.000 2.928 274 T HA 0.297 4.647 4.350 0.000 0.000 0.296 274 T C -1.087 173.713 174.700 0.167 0.000 1.000 274 T CA -0.948 61.283 62.100 0.219 0.000 0.989 274 T CB 1.533 70.486 68.868 0.142 0.000 1.005 274 T HN 0.647 nan 8.240 nan 0.000 0.442 275 E N 1.302 121.593 120.200 0.151 0.000 2.429 275 E HA 0.466 4.816 4.350 0.000 0.000 0.276 275 E C -0.975 175.643 176.600 0.031 0.000 0.953 275 E CA -1.297 55.154 56.400 0.085 0.000 0.787 275 E CB 1.589 31.361 29.700 0.121 0.000 1.307 275 E HN 0.624 nan 8.360 nan 0.000 0.458 276 E N -0.149 120.053 120.200 0.004 0.000 2.199 276 E HA -0.210 4.140 4.350 0.000 0.000 0.208 276 E C -0.666 175.920 176.600 -0.024 0.000 1.310 276 E CA 0.194 56.578 56.400 -0.027 0.000 0.709 276 E CB -1.698 27.958 29.700 -0.075 0.000 1.127 276 E HN 0.404 nan 8.360 nan 0.000 0.354 277 c N 1.065 119.656 118.600 -0.015 0.000 2.596 277 c HA 0.044 4.614 4.570 0.000 0.000 0.414 277 c C 1.283 175.399 174.090 0.044 0.000 1.396 277 c CA 0.077 56.422 56.329 0.026 0.000 1.698 277 c CB -0.235 42.307 42.510 0.053 0.000 2.572 277 c HN 0.318 nan 8.230 nan 0.000 0.604 278 T N 3.848 118.462 114.554 0.101 0.000 2.753 278 T HA 0.374 4.724 4.350 0.000 0.000 0.297 278 T C -0.083 174.743 174.700 0.209 0.000 0.981 278 T CA -0.263 61.933 62.100 0.160 0.000 0.956 278 T CB 0.153 69.162 68.868 0.235 0.000 0.936 278 T HN 0.793 nan 8.240 nan 0.000 0.463 279 c N 2.755 121.432 118.600 0.128 0.000 2.529 279 c HA 1.034 5.604 4.570 0.000 0.000 0.329 279 c C 0.968 175.067 174.090 0.016 0.000 1.194 279 c CA -0.528 55.855 56.329 0.090 0.000 1.779 279 c CB 1.197 43.741 42.510 0.057 0.000 2.322 279 c HN 1.113 nan 8.230 nan 0.000 0.500 280 G N 0.164 108.954 108.800 -0.017 0.000 2.608 280 G HA2 0.630 4.590 3.960 0.000 0.000 0.291 280 G HA3 0.630 4.590 3.960 0.000 0.000 0.291 280 G C -1.711 173.070 174.900 -0.198 0.000 1.425 280 G CA -0.505 44.574 45.100 -0.035 0.000 0.787 280 G HN 0.427 nan 8.290 nan 0.000 0.484 281 F N 1.093 120.984 119.950 -0.099 0.000 2.420 281 F HA 0.504 5.031 4.527 0.000 0.000 0.352 281 F C 1.410 176.804 175.800 -0.677 0.000 1.108 281 F CA 0.244 58.084 58.000 -0.266 0.000 1.162 281 F CB 2.068 40.992 39.000 -0.127 0.000 1.118 281 F HN 0.570 nan 8.300 nan 0.000 0.510 282 A N 2.292 124.776 122.820 -0.560 0.000 2.132 282 A HA 0.338 4.658 4.320 0.000 0.000 0.213 282 A C 0.612 178.114 177.584 -0.137 0.000 1.154 282 A CA 0.983 52.703 52.037 -0.529 0.000 0.753 282 A CB -0.254 18.584 19.000 -0.270 0.000 0.826 282 A HN 0.747 nan 8.150 nan 0.000 0.469 283 S N -2.886 112.801 115.700 -0.022 0.000 2.660 283 S HA 0.157 4.628 4.470 0.000 0.000 0.264 283 S C -0.202 174.419 174.600 0.035 0.000 1.131 283 S CA -0.309 57.894 58.200 0.005 0.000 0.846 283 S CB -0.135 63.062 63.200 -0.005 0.000 1.151 283 S HN -0.010 nan 8.310 nan 0.000 0.486 284 N N 0.601 119.293 118.700 -0.013 0.000 2.520 284 N HA 0.019 4.759 4.740 0.000 0.000 0.185 284 N C 1.091 176.624 175.510 0.039 0.000 1.068 284 N CA 1.081 54.120 53.050 -0.017 0.000 0.911 284 N CB -0.265 38.210 38.487 -0.020 0.000 0.961 284 N HN 0.646 nan 8.380 nan 0.000 0.446 285 K N -0.747 119.674 120.400 0.034 0.000 2.365 285 K HA 0.109 4.429 4.320 0.000 0.000 0.195 285 K C -0.387 176.209 176.600 -0.007 0.000 1.079 285 K CA 0.566 56.861 56.287 0.014 0.000 0.979 285 K CB 0.613 33.112 32.500 -0.002 0.000 0.929 285 K HN -0.112 nan 8.250 nan 0.000 0.523 286 T N 0.923 115.481 114.554 0.007 0.000 2.881 286 T HA 0.446 4.796 4.350 0.000 0.000 0.290 286 T C -0.663 173.975 174.700 -0.104 0.000 1.000 286 T CA -0.600 61.461 62.100 -0.065 0.000 0.978 286 T CB 1.903 70.734 68.868 -0.062 0.000 0.997 286 T HN 0.003 nan 8.240 nan 0.000 0.443 287 I N 2.636 123.058 120.570 -0.248 0.000 2.392 287 I HA 0.434 4.604 4.170 0.000 0.000 0.295 287 I C 0.177 176.171 176.117 -0.204 0.000 0.985 287 I CA -0.635 60.453 61.300 -0.354 0.000 1.221 287 I CB 1.534 39.198 38.000 -0.560 0.000 1.366 287 I HN 0.563 nan 8.210 nan 0.000 0.467 288 E N 4.715 124.881 120.200 -0.056 0.000 2.266 288 E HA 0.571 4.921 4.350 0.000 0.000 0.268 288 E C -1.633 175.002 176.600 0.059 0.000 0.879 288 E CA -0.703 55.702 56.400 0.008 0.000 0.762 288 E CB 2.412 32.272 29.700 0.267 0.000 1.199 288 E HN 0.477 nan 8.360 nan 0.000 0.422 289 c N 1.843 120.297 118.600 -0.245 0.000 2.482 289 c HA 0.756 5.326 4.570 0.000 0.000 0.317 289 c C -0.107 173.709 174.090 -0.457 0.000 1.197 289 c CA -0.774 55.493 56.329 -0.104 0.000 1.432 289 c CB 0.876 43.420 42.510 0.057 0.000 2.062 289 c HN 0.810 nan 8.230 nan 0.000 0.471 290 A N 1.953 124.608 122.820 -0.275 0.000 2.260 290 A HA 0.757 5.077 4.320 0.000 0.000 0.314 290 A C -0.022 177.558 177.584 -0.006 0.000 1.257 290 A CA -0.165 51.746 52.037 -0.209 0.000 0.871 290 A CB 0.058 18.934 19.000 -0.206 0.000 1.166 290 A HN 1.011 nan 8.150 nan 0.000 0.522 291 c N 0.897 119.511 118.600 0.022 0.000 3.188 291 c HA 0.869 5.439 4.570 0.000 0.000 0.379 291 c C 0.331 174.442 174.090 0.034 0.000 2.263 291 c CA -0.790 55.562 56.329 0.039 0.000 1.616 291 c CB 1.156 43.703 42.510 0.061 0.000 2.632 291 c HN 0.937 nan 8.230 nan 0.000 0.488 292 R N 1.012 121.531 120.500 0.032 0.000 2.532 292 R HA 0.412 4.752 4.340 0.000 0.000 0.297 292 R C -2.022 174.286 176.300 0.014 0.000 0.984 292 R CA -0.073 56.030 56.100 0.005 0.000 0.884 292 R CB 1.205 31.491 30.300 -0.024 0.000 1.182 292 R HN 0.850 nan 8.270 nan 0.000 0.442 293 D N 3.064 123.433 120.400 -0.053 0.000 2.392 293 D HA 0.087 4.727 4.640 0.000 0.000 0.228 293 D C -0.234 175.858 176.300 -0.347 0.000 1.074 293 D CA -0.275 53.612 54.000 -0.188 0.000 0.838 293 D CB 1.471 42.224 40.800 -0.079 0.000 1.067 293 D HN 0.649 nan 8.370 nan 0.000 0.511 294 N N 1.720 120.046 118.700 -0.622 0.000 2.398 294 N HA 0.031 4.771 4.740 0.000 0.000 0.188 294 N C 0.465 175.708 175.510 -0.446 0.000 1.122 294 N CA 0.360 53.174 53.050 -0.394 0.000 0.866 294 N CB 0.516 38.895 38.487 -0.180 0.000 0.970 294 N HN 0.139 nan 8.380 nan 0.000 0.462 295 S N -1.560 113.736 115.700 -0.673 0.000 2.931 295 S HA 0.181 4.651 4.470 0.000 0.000 0.251 295 S C 0.621 174.904 174.600 -0.527 0.000 1.078 295 S CA -0.086 57.716 58.200 -0.662 0.000 0.835 295 S CB 0.002 62.533 63.200 -1.116 0.000 0.798 295 S HN 0.258 nan 8.310 nan 0.000 0.495 296 Y N 1.641 121.850 120.300 -0.152 0.000 2.522 296 Y HA 0.442 4.992 4.550 0.000 0.000 0.277 296 Y C 1.171 177.009 175.900 -0.103 0.000 1.104 296 Y CA 0.268 58.313 58.100 -0.093 0.000 1.260 296 Y CB 0.230 38.658 38.460 -0.053 0.000 1.151 296 Y HN 0.199 nan 8.280 nan 0.000 0.539 297 T N -1.295 113.264 114.554 0.009 0.000 2.889 297 T HA 0.641 4.991 4.350 0.000 0.000 0.315 297 T C -0.024 174.615 174.700 -0.102 0.000 1.291 297 T CA -0.135 61.931 62.100 -0.056 0.000 1.028 297 T CB 1.449 70.292 68.868 -0.043 0.000 1.235 297 T HN 0.019 nan 8.240 nan 0.000 0.491 298 A N 2.746 125.471 122.820 -0.158 0.000 2.308 298 A HA 0.366 4.686 4.320 0.000 0.000 0.217 298 A C 0.726 178.234 177.584 -0.127 0.000 1.216 298 A CA 0.057 52.011 52.037 -0.140 0.000 0.864 298 A CB -0.171 18.743 19.000 -0.143 0.000 0.902 298 A HN 0.686 nan 8.150 nan 0.000 0.499 299 K N 1.195 121.497 120.400 -0.162 0.000 2.270 299 K HA 0.261 4.581 4.320 0.000 0.000 0.276 299 K C -0.315 176.279 176.600 -0.011 0.000 1.023 299 K CA -0.295 55.954 56.287 -0.062 0.000 0.955 299 K CB 0.779 33.237 32.500 -0.071 0.000 0.975 299 K HN 0.265 nan 8.250 nan 0.000 0.471 300 R N 3.315 123.828 120.500 0.022 0.000 2.298 300 R HA 0.149 4.489 4.340 0.000 0.000 0.310 300 R C -2.297 174.073 176.300 0.116 0.000 1.068 300 R CA -1.874 54.257 56.100 0.052 0.000 0.957 300 R CB 0.270 30.601 30.300 0.052 0.000 1.003 300 R HN 0.368 nan 8.270 nan 0.000 0.454 301 P HA -0.028 nan 4.420 nan 0.000 0.269 301 P C -0.984 176.476 177.300 0.267 0.000 1.209 301 P CA 0.307 63.512 63.100 0.174 0.000 0.776 301 P CB 0.364 32.149 31.700 0.141 0.000 0.876 302 F N 2.821 122.897 119.950 0.211 0.000 2.539 302 F HA 0.356 4.883 4.527 0.000 0.000 0.328 302 F C -0.912 175.146 175.800 0.429 0.000 1.148 302 F CA -0.746 57.419 58.000 0.274 0.000 0.940 302 F CB 1.162 40.338 39.000 0.293 0.000 1.194 302 F HN -0.053 nan 8.300 nan 0.000 0.438 303 V N 5.606 125.554 119.914 0.055 0.000 2.539 303 V HA 0.439 4.559 4.120 0.000 0.000 0.292 303 V C -0.591 175.535 176.094 0.054 0.000 1.045 303 V CA -0.821 61.579 62.300 0.168 0.000 0.945 303 V CB 1.739 33.641 31.823 0.131 0.000 0.993 303 V HN 0.594 nan 8.190 nan 0.000 0.464 304 K N 4.743 125.247 120.400 0.173 0.000 2.559 304 K HA 0.532 4.852 4.320 0.000 0.000 0.249 304 K C -1.296 175.274 176.600 -0.050 0.000 0.958 304 K CA -0.442 55.858 56.287 0.022 0.000 0.901 304 K CB 2.107 34.596 32.500 -0.019 0.000 1.124 304 K HN 0.517 nan 8.250 nan 0.000 0.437 305 L N 3.393 124.492 121.223 -0.208 0.000 2.287 305 L HA 0.332 4.672 4.340 0.000 0.000 0.287 305 L C -0.575 176.141 176.870 -0.255 0.000 1.022 305 L CA -0.664 53.985 54.840 -0.319 0.000 0.814 305 L CB 0.990 42.683 42.059 -0.610 0.000 1.217 305 L HN 0.621 nan 8.230 nan 0.000 0.420 306 N N 3.919 122.512 118.700 -0.177 0.000 2.411 306 N HA 0.039 4.779 4.740 0.000 0.000 0.259 306 N C 0.673 176.072 175.510 -0.184 0.000 1.103 306 N CA -0.188 52.780 53.050 -0.136 0.000 0.954 306 N CB 1.807 40.257 38.487 -0.062 0.000 1.085 306 N HN 0.581 nan 8.380 nan 0.000 0.485 307 V N 1.195 120.989 119.914 -0.200 0.000 3.461 307 V HA 0.114 4.234 4.120 0.000 0.000 0.267 307 V C 1.334 177.409 176.094 -0.032 0.000 1.186 307 V CA 0.917 63.084 62.300 -0.222 0.000 1.154 307 V CB -0.411 31.241 31.823 -0.286 0.000 0.802 307 V HN 0.545 nan 8.190 nan 0.000 0.474 308 E N 1.792 121.980 120.200 -0.021 0.000 2.102 308 E HA -0.048 4.302 4.350 0.000 0.000 0.190 308 E C 2.230 178.836 176.600 0.010 0.000 0.971 308 E CA 1.416 57.822 56.400 0.011 0.000 0.821 308 E CB -0.054 29.651 29.700 0.009 0.000 0.777 308 E HN 0.814 nan 8.360 nan 0.000 0.460 309 T N -1.923 112.629 114.554 -0.003 0.000 3.044 309 T HA 0.017 4.367 4.350 0.000 0.000 0.250 309 T C 0.193 174.895 174.700 0.002 0.000 1.081 309 T CA 0.024 62.126 62.100 0.004 0.000 1.040 309 T CB 0.130 69.000 68.868 0.004 0.000 0.962 309 T HN -0.126 nan 8.240 nan 0.000 0.506 310 D N 2.388 122.779 120.400 -0.015 0.000 2.699 310 D HA -0.116 4.524 4.640 0.000 0.000 0.239 310 D C -0.095 176.188 176.300 -0.029 0.000 1.136 310 D CA 1.469 55.461 54.000 -0.013 0.000 0.668 310 D CB -1.700 39.125 40.800 0.043 0.000 1.060 310 D HN 0.812 nan 8.370 nan 0.000 0.429 311 T N -2.882 111.643 114.554 -0.047 0.000 2.885 311 T HA 0.825 5.175 4.350 0.000 0.000 0.285 311 T C -0.185 174.480 174.700 -0.058 0.000 1.019 311 T CA -0.422 61.665 62.100 -0.023 0.000 1.010 311 T CB 2.827 71.701 68.868 0.010 0.000 1.022 311 T HN 0.312 nan 8.240 nan 0.000 0.466 312 A N 1.544 124.349 122.820 -0.025 0.000 2.435 312 A HA 0.825 5.145 4.320 0.000 0.000 0.304 312 A C -0.702 176.925 177.584 0.073 0.000 1.064 312 A CA -0.843 51.174 52.037 -0.035 0.000 0.727 312 A CB 1.699 20.612 19.000 -0.145 0.000 1.284 312 A HN 0.979 nan 8.150 nan 0.000 0.415 313 E N 1.097 121.386 120.200 0.148 0.000 2.317 313 E HA 0.711 5.061 4.350 0.000 0.000 0.270 313 E C -1.706 175.059 176.600 0.275 0.000 0.885 313 E CA -0.537 55.981 56.400 0.197 0.000 0.760 313 E CB 1.652 31.520 29.700 0.280 0.000 1.227 313 E HN 0.592 nan 8.360 nan 0.000 0.434 314 I N 3.321 123.943 120.570 0.086 0.000 2.499 314 I HA 0.527 4.697 4.170 0.000 0.000 0.288 314 I C -0.344 175.637 176.117 -0.227 0.000 1.048 314 I CA -0.693 60.665 61.300 0.096 0.000 1.062 314 I CB 1.869 39.946 38.000 0.127 0.000 1.238 314 I HN 0.382 nan 8.210 nan 0.000 0.426 315 R N 4.960 125.265 120.500 -0.324 0.000 2.774 315 R HA 0.627 4.967 4.340 0.000 0.000 0.272 315 R C -1.238 175.009 176.300 -0.089 0.000 1.000 315 R CA -1.135 54.654 56.100 -0.519 0.000 0.906 315 R CB 2.510 32.038 30.300 -1.286 0.000 1.227 315 R HN 0.446 nan 8.270 nan 0.000 0.468 316 L N 2.313 123.503 121.223 -0.055 0.000 2.456 316 L HA 0.179 4.519 4.340 0.000 0.000 0.272 316 L C 0.622 177.565 176.870 0.122 0.000 1.189 316 L CA 0.294 55.166 54.840 0.054 0.000 0.846 316 L CB 0.245 42.302 42.059 -0.002 0.000 1.111 316 L HN 0.427 nan 8.230 nan 0.000 0.475 317 M N 2.114 121.795 119.600 0.135 0.000 2.252 317 M HA -0.060 4.420 4.480 0.000 0.000 0.348 317 M C 0.969 177.279 176.300 0.018 0.000 1.334 317 M CA 0.098 55.423 55.300 0.041 0.000 1.071 317 M CB 0.716 33.297 32.600 -0.033 0.000 1.763 317 M HN 0.785 nan 8.290 nan 0.000 0.452 318 c N 2.455 121.051 118.600 -0.007 0.000 2.563 318 c HA 0.012 4.582 4.570 0.000 0.000 0.268 318 c C 1.637 175.726 174.090 -0.001 0.000 1.365 318 c CA 0.344 56.678 56.329 0.009 0.000 1.754 318 c CB -0.473 42.041 42.510 0.006 0.000 1.932 318 c HN 0.900 nan 8.230 nan 0.000 0.536 319 T N 1.102 115.613 114.554 -0.071 0.000 2.939 319 T HA -0.045 4.305 4.350 0.000 0.000 0.319 319 T C 1.200 175.811 174.700 -0.148 0.000 1.082 319 T CA 0.771 62.790 62.100 -0.135 0.000 1.133 319 T CB 0.455 69.181 68.868 -0.237 0.000 1.019 319 T HN 0.771 nan 8.240 nan 0.000 0.548 320 E N 1.615 121.658 120.200 -0.261 0.000 2.482 320 E HA 0.014 4.364 4.350 0.000 0.000 0.196 320 E C 0.308 176.345 176.600 -0.939 0.000 1.047 320 E CA 0.230 56.313 56.400 -0.529 0.000 0.869 320 E CB -0.054 29.463 29.700 -0.306 0.000 0.836 320 E HN 0.485 nan 8.360 nan 0.000 0.520 321 T N 2.477 116.674 114.554 -0.595 0.000 3.688 321 T HA 0.111 4.461 4.350 0.000 0.000 0.307 321 T C -0.934 173.476 174.700 -0.484 0.000 1.382 321 T CA -0.473 61.296 62.100 -0.552 0.000 1.136 321 T CB -0.653 67.944 68.868 -0.453 0.000 1.207 321 T HN 0.082 nan 8.240 nan 0.000 0.854 322 Y N 1.562 121.738 120.300 -0.207 0.000 2.526 322 Y HA 0.134 4.685 4.550 0.000 0.000 0.330 322 Y C 1.242 177.018 175.900 -0.206 0.000 1.156 322 Y CA -1.233 56.758 58.100 -0.182 0.000 1.419 322 Y CB 0.073 38.459 38.460 -0.122 0.000 1.250 322 Y HN 0.458 nan 8.280 nan 0.000 0.540 323 L N 1.161 122.359 121.223 -0.041 0.000 2.554 323 L HA 0.102 4.442 4.340 0.000 0.000 0.225 323 L C 0.700 177.546 176.870 -0.039 0.000 1.104 323 L CA 0.144 54.921 54.840 -0.105 0.000 0.866 323 L CB 0.041 42.019 42.059 -0.136 0.000 1.047 323 L HN 0.591 nan 8.230 nan 0.000 0.468 324 D N 0.072 120.463 120.400 -0.015 0.000 2.377 324 D HA 0.219 4.859 4.640 0.000 0.000 0.245 324 D C -0.330 175.958 176.300 -0.021 0.000 1.196 324 D CA 0.458 54.446 54.000 -0.020 0.000 0.962 324 D CB 1.326 42.106 40.800 -0.034 0.000 1.127 324 D HN -0.161 nan 8.370 nan 0.000 0.471 325 T N 1.953 116.489 114.554 -0.030 0.000 2.928 325 T HA 0.419 4.769 4.350 0.000 0.000 0.296 325 T C -2.491 172.175 174.700 -0.057 0.000 1.000 325 T CA -1.082 60.993 62.100 -0.042 0.000 0.989 325 T CB 2.080 70.919 68.868 -0.049 0.000 1.005 325 T HN 0.140 nan 8.240 nan 0.000 0.442 326 P HA 0.420 nan 4.420 nan 0.000 0.271 326 P C -0.495 176.781 177.300 -0.039 0.000 1.233 326 P CA -0.531 62.539 63.100 -0.049 0.000 0.789 326 P CB 0.521 32.189 31.700 -0.053 0.000 0.951 327 R N -0.490 119.998 120.500 -0.021 0.000 2.663 327 R HA 0.598 4.938 4.340 0.000 0.000 0.267 327 R C -3.115 173.198 176.300 0.022 0.000 1.038 327 R CA -1.861 54.239 56.100 0.001 0.000 0.886 327 R CB 0.606 30.937 30.300 0.051 0.000 1.249 327 R HN 0.163 nan 8.270 nan 0.000 0.463 328 P HA 0.170 nan 4.420 nan 0.000 0.293 328 P C -0.885 176.487 177.300 0.120 0.000 1.304 328 P CA -0.342 62.792 63.100 0.057 0.000 0.767 328 P CB 0.319 32.036 31.700 0.029 0.000 1.247 329 D N 0.078 120.531 120.400 0.088 0.000 2.423 329 D HA 0.050 4.690 4.640 0.000 0.000 0.238 329 D C -0.079 176.268 176.300 0.079 0.000 1.142 329 D CA 0.513 54.550 54.000 0.061 0.000 0.884 329 D CB -0.171 40.647 40.800 0.031 0.000 1.199 329 D HN 0.223 nan 8.370 nan 0.000 0.438 330 D N 0.170 120.532 120.400 -0.062 0.000 2.493 330 D HA 0.275 4.915 4.640 0.000 0.000 0.240 330 D C 1.586 177.764 176.300 -0.204 0.000 1.142 330 D CA 0.827 54.651 54.000 -0.294 0.000 0.872 330 D CB 0.661 41.289 40.800 -0.286 0.000 1.173 330 D HN 0.597 nan 8.370 nan 0.000 0.467 331 G N 1.734 110.343 108.800 -0.318 0.000 2.184 331 G HA2 -0.356 3.604 3.960 0.000 0.000 0.264 331 G HA3 -0.356 3.604 3.960 0.000 0.000 0.264 331 G C 1.019 175.983 174.900 0.107 0.000 0.975 331 G CA 0.848 45.912 45.100 -0.059 0.000 0.642 331 G HN 0.631 nan 8.290 nan 0.000 0.536 332 S N -0.662 115.150 115.700 0.187 0.000 2.593 332 S HA 0.448 4.918 4.470 0.000 0.000 0.217 332 S C 0.889 175.550 174.600 0.102 0.000 0.966 332 S CA 0.031 58.304 58.200 0.121 0.000 0.914 332 S CB 0.060 63.315 63.200 0.093 0.000 0.776 332 S HN 0.502 nan 8.310 nan 0.000 0.523 333 I N 3.953 124.612 120.570 0.149 0.000 2.301 333 I HA 0.182 4.352 4.170 0.000 0.000 0.292 333 I C 0.790 176.927 176.117 0.033 0.000 1.046 333 I CA -0.421 60.885 61.300 0.011 0.000 1.282 333 I CB 0.932 38.832 38.000 -0.167 0.000 1.409 333 I HN 0.241 nan 8.210 nan 0.000 0.484 334 T N 2.650 117.208 114.554 0.007 0.000 2.849 334 T HA 0.754 5.104 4.350 0.000 0.000 0.284 334 T C 0.447 175.144 174.700 -0.006 0.000 1.004 334 T CA 0.067 62.170 62.100 0.006 0.000 1.021 334 T CB 1.766 70.634 68.868 0.000 0.000 1.013 334 T HN 1.029 nan 8.240 nan 0.000 0.527 335 G N 1.609 110.406 108.800 -0.004 0.000 2.566 335 G HA2 0.189 4.149 3.960 0.000 0.000 0.599 335 G HA3 0.189 4.149 3.960 0.000 0.000 0.599 335 G C -2.865 172.031 174.900 -0.008 0.000 1.292 335 G CA -0.477 44.616 45.100 -0.012 0.000 0.922 335 G HN 0.893 nan 8.290 nan 0.000 0.514 336 P HA 0.469 nan 4.420 nan 0.000 0.312 336 P C 1.360 178.654 177.300 -0.011 0.000 1.308 336 P CA 0.182 63.276 63.100 -0.010 0.000 0.743 336 P CB 0.141 31.831 31.700 -0.016 0.000 1.364 337 c N -0.281 118.313 118.600 -0.009 0.000 2.411 337 c HA -0.091 4.479 4.570 0.000 0.000 0.279 337 c C 2.245 176.319 174.090 -0.026 0.000 1.288 337 c CA 1.141 57.466 56.329 -0.007 0.000 1.764 337 c CB -1.424 41.087 42.510 0.002 0.000 1.974 337 c HN 0.621 nan 8.230 nan 0.000 0.498 338 E N 0.979 121.154 120.200 -0.042 0.000 2.481 338 E HA 0.020 4.370 4.350 0.000 0.000 0.195 338 E C 0.591 177.155 176.600 -0.061 0.000 1.047 338 E CA 0.264 56.627 56.400 -0.061 0.000 0.867 338 E CB -0.361 29.294 29.700 -0.075 0.000 0.858 338 E HN 0.459 nan 8.360 nan 0.000 0.513 339 S N 2.363 118.030 115.700 -0.054 0.000 2.562 339 S HA 0.069 4.539 4.470 0.000 0.000 0.281 339 S C 0.984 175.534 174.600 -0.083 0.000 1.333 339 S CA -0.515 57.647 58.200 -0.063 0.000 1.052 339 S CB 0.788 63.956 63.200 -0.054 0.000 0.884 339 S HN 0.187 nan 8.310 nan 0.000 0.506 340 N N 2.366 121.018 118.700 -0.080 0.000 2.062 340 N HA -0.051 4.689 4.740 0.000 0.000 0.191 340 N C 1.775 177.203 175.510 -0.137 0.000 1.042 340 N CA 1.586 54.586 53.050 -0.082 0.000 0.845 340 N CB -0.555 37.908 38.487 -0.039 0.000 1.024 340 N HN 0.706 nan 8.380 nan 0.000 0.424 341 G N -0.235 108.479 108.800 -0.144 0.000 2.850 341 G HA2 0.060 4.020 3.960 0.000 0.000 0.207 341 G HA3 0.060 4.020 3.960 0.000 0.000 0.207 341 G C 0.100 174.955 174.900 -0.075 0.000 1.174 341 G CA -0.006 45.041 45.100 -0.088 0.000 0.844 341 G HN 0.122 nan 8.290 nan 0.000 0.635 342 D N -0.223 120.118 120.400 -0.098 0.000 2.326 342 D HA 0.412 5.052 4.640 0.000 0.000 0.248 342 D C -0.070 176.179 176.300 -0.086 0.000 1.001 342 D CA -0.516 53.440 54.000 -0.073 0.000 0.961 342 D CB 1.559 42.326 40.800 -0.055 0.000 1.183 342 D HN 0.082 nan 8.370 nan 0.000 0.502 343 K N -0.172 120.191 120.400 -0.062 0.000 2.975 343 K HA -0.191 4.129 4.320 0.000 0.000 0.257 343 K C 1.063 177.617 176.600 -0.077 0.000 1.005 343 K CA 0.569 56.819 56.287 -0.062 0.000 0.738 343 K CB -1.200 31.268 32.500 -0.052 0.000 1.236 343 K HN 0.607 nan 8.250 nan 0.000 0.483 344 G N 0.333 109.086 108.800 -0.079 0.000 2.712 344 G HA2 -0.062 3.898 3.960 0.000 0.000 0.212 344 G HA3 -0.062 3.898 3.960 0.000 0.000 0.212 344 G C 0.294 175.121 174.900 -0.121 0.000 1.142 344 G CA 0.460 45.504 45.100 -0.092 0.000 0.789 344 G HN 0.416 nan 8.290 nan 0.000 0.535 345 S N -0.070 115.561 115.700 -0.116 0.000 2.537 345 S HA 0.601 5.071 4.470 0.000 0.000 0.275 345 S C 0.434 174.965 174.600 -0.115 0.000 1.272 345 S CA 0.467 58.581 58.200 -0.144 0.000 1.050 345 S CB 1.137 64.262 63.200 -0.125 0.000 0.961 345 S HN 1.687 nan 8.310 nan 0.000 0.496 346 G N 1.767 110.493 108.800 -0.124 0.000 2.756 346 G HA2 0.441 4.401 3.960 0.000 0.000 0.678 346 G HA3 0.441 4.401 3.960 0.000 0.000 0.678 346 G C -0.037 174.809 174.900 -0.091 0.000 1.349 346 G CA -0.390 44.656 45.100 -0.090 0.000 0.847 346 G HN 2.316 nan 8.290 nan 0.000 0.548 347 G N -1.513 107.251 108.800 -0.060 0.000 2.315 347 G HA2 0.647 4.607 3.960 0.000 0.000 0.294 347 G HA3 0.647 4.607 3.960 0.000 0.000 0.294 347 G C -1.477 173.420 174.900 -0.005 0.000 1.300 347 G CA 0.197 45.268 45.100 -0.048 0.000 0.843 347 G HN 1.889 nan 8.290 nan 0.000 0.527 348 I N -0.349 120.215 120.570 -0.009 0.000 2.841 348 I HA 0.529 4.699 4.170 0.000 0.000 0.298 348 I C -0.360 175.681 176.117 -0.126 0.000 1.304 348 I CA -1.011 60.301 61.300 0.019 0.000 1.019 348 I CB 2.210 40.242 38.000 0.053 0.000 1.282 348 I HN 0.642 nan 8.210 nan 0.000 0.432 349 K N 4.001 124.126 120.400 -0.459 0.000 2.350 349 K HA 0.482 4.802 4.320 0.000 0.000 0.279 349 K C -0.406 176.119 176.600 -0.125 0.000 1.027 349 K CA -0.034 55.973 56.287 -0.467 0.000 0.969 349 K CB 0.901 32.812 32.500 -0.982 0.000 0.954 349 K HN 0.764 nan 8.250 nan 0.000 0.474 350 G N 2.059 110.859 108.800 -0.000 0.000 2.513 350 G HA2 0.484 4.444 3.960 0.000 0.000 0.317 350 G HA3 0.484 4.444 3.960 0.000 0.000 0.317 350 G C -0.379 174.634 174.900 0.189 0.000 1.277 350 G CA -0.894 44.268 45.100 0.104 0.000 0.955 350 G HN 0.748 nan 8.290 nan 0.000 0.484 351 G N -0.440 108.486 108.800 0.209 0.000 2.491 351 G HA2 0.480 4.440 3.960 0.000 0.000 0.242 351 G HA3 0.480 4.440 3.960 0.000 0.000 0.242 351 G C -1.060 174.033 174.900 0.321 0.000 1.266 351 G CA -0.000 45.238 45.100 0.231 0.000 0.844 351 G HN 0.950 nan 8.290 nan 0.000 0.571 352 F N 1.886 121.871 119.950 0.059 0.000 2.688 352 F HA 0.496 5.023 4.527 -0.000 0.000 0.332 352 F C -1.431 174.312 175.800 -0.096 0.000 1.131 352 F CA -1.070 56.881 58.000 -0.082 0.000 1.113 352 F CB 0.998 39.956 39.000 -0.070 0.000 1.359 352 F HN 0.624 nan 8.300 nan 0.000 0.551 353 V N 5.455 124.984 119.914 -0.642 0.000 3.087 353 V HA 0.574 4.694 4.120 0.000 0.000 0.306 353 V C -1.480 174.243 176.094 -0.618 0.000 1.187 353 V CA -0.547 61.399 62.300 -0.590 0.000 0.999 353 V CB 2.470 34.207 31.823 -0.144 0.000 1.049 353 V HN 0.854 nan 8.190 nan 0.000 0.431 354 H N 2.836 121.740 119.070 -0.277 0.000 2.467 354 H HA 0.548 5.104 4.556 0.000 0.000 0.331 354 H C -0.330 175.053 175.328 0.092 0.000 1.120 354 H CA -0.183 55.820 56.048 -0.075 0.000 1.270 354 H CB 1.314 31.037 29.762 -0.066 0.000 1.466 354 H HN 0.609 nan 8.280 nan 0.000 0.504 355 Q N 2.937 122.936 119.800 0.332 0.000 2.394 355 Q HA 0.290 4.630 4.340 0.000 0.000 0.259 355 Q C -0.812 175.340 176.000 0.255 0.000 1.021 355 Q CA -0.828 55.167 55.803 0.320 0.000 0.805 355 Q CB 0.457 29.513 28.738 0.530 0.000 1.226 355 Q HN 0.601 nan 8.270 nan 0.000 0.476 356 R N 3.783 124.391 120.500 0.180 0.000 2.207 356 R HA 0.413 4.753 4.340 0.000 0.000 0.334 356 R C -0.418 175.951 176.300 0.115 0.000 1.013 356 R CA 0.123 56.302 56.100 0.133 0.000 0.858 356 R CB 0.967 31.317 30.300 0.084 0.000 1.094 356 R HN 0.509 nan 8.270 nan 0.000 0.457 357 M N 0.620 120.291 119.600 0.119 0.000 2.777 357 M HA 0.365 4.845 4.480 0.000 0.000 0.307 357 M C 1.155 177.494 176.300 0.065 0.000 1.228 357 M CA -0.504 54.852 55.300 0.094 0.000 0.871 357 M CB 1.784 34.451 32.600 0.113 0.000 1.721 357 M HN 0.677 nan 8.290 nan 0.000 0.487 358 A N 0.020 122.868 122.820 0.046 0.000 1.873 358 A HA -0.113 4.207 4.320 0.000 0.000 0.218 358 A C 1.622 179.224 177.584 0.029 0.000 1.193 358 A CA 2.242 54.297 52.037 0.030 0.000 0.629 358 A CB -0.518 18.494 19.000 0.020 0.000 0.826 358 A HN 0.688 nan 8.150 nan 0.000 0.447 359 S N -1.264 114.456 115.700 0.032 0.000 2.809 359 S HA 0.366 4.836 4.470 0.000 0.000 0.248 359 S C -0.210 174.415 174.600 0.042 0.000 1.071 359 S CA -0.373 57.844 58.200 0.030 0.000 1.059 359 S CB -0.040 63.170 63.200 0.018 0.000 0.923 359 S HN 0.546 nan 8.310 nan 0.000 0.516 360 K N 1.146 121.585 120.400 0.066 0.000 2.578 360 K HA 0.511 4.831 4.320 0.000 0.000 0.269 360 K C -2.163 174.521 176.600 0.141 0.000 0.941 360 K CA -0.594 55.752 56.287 0.098 0.000 0.847 360 K CB 1.772 34.325 32.500 0.088 0.000 1.397 360 K HN 0.228 nan 8.250 nan 0.000 0.422 361 I N 1.875 122.549 120.570 0.174 0.000 2.499 361 I HA 0.491 4.661 4.170 0.000 0.000 0.288 361 I C -0.441 175.798 176.117 0.204 0.000 1.048 361 I CA -0.398 61.017 61.300 0.192 0.000 1.062 361 I CB 1.782 39.875 38.000 0.154 0.000 1.238 361 I HN 0.697 nan 8.210 nan 0.000 0.426 362 G N 6.646 115.556 108.800 0.183 0.000 2.377 362 G HA2 0.555 4.515 3.960 0.000 0.000 0.299 362 G HA3 0.555 4.515 3.960 0.000 0.000 0.299 362 G C -0.836 173.976 174.900 -0.148 0.000 1.150 362 G CA -0.644 44.323 45.100 -0.221 0.000 0.847 362 G HN 0.630 nan 8.290 nan 0.000 0.501 363 R N 0.975 121.280 120.500 -0.325 0.000 2.393 363 R HA 0.320 4.660 4.340 0.000 0.000 0.315 363 R C -1.410 174.631 176.300 -0.432 0.000 0.952 363 R CA -0.519 55.452 56.100 -0.214 0.000 0.842 363 R CB 1.916 32.240 30.300 0.041 0.000 1.163 363 R HN 0.552 nan 8.270 nan 0.000 0.450 364 W N 2.888 123.942 121.300 -0.410 0.000 2.520 364 W HA 0.440 5.100 4.660 -0.000 0.000 0.323 364 W C -0.442 175.889 176.519 -0.313 0.000 1.062 364 W CA -0.232 56.911 57.345 -0.337 0.000 1.215 364 W CB 0.935 30.123 29.460 -0.453 0.000 1.340 364 W HN 0.456 nan 8.180 nan 0.000 0.516 365 Y N 0.827 121.269 120.300 0.236 0.000 2.609 365 Y HA 0.620 5.170 4.550 -0.000 0.000 0.342 365 Y C 0.171 176.189 175.900 0.196 0.000 1.058 365 Y CA -1.377 56.855 58.100 0.219 0.000 1.055 365 Y CB 2.249 40.782 38.460 0.120 0.000 1.292 365 Y HN 0.298 nan 8.280 nan 0.000 0.476 366 S N 1.397 117.298 115.700 0.336 0.000 2.548 366 S HA 0.937 5.407 4.470 0.000 0.000 0.286 366 S C -1.162 173.551 174.600 0.188 0.000 1.098 366 S CA -0.994 57.360 58.200 0.256 0.000 0.930 366 S CB 2.632 65.923 63.200 0.153 0.000 1.070 366 S HN 0.886 nan 8.310 nan 0.000 0.480 367 R N -0.345 120.266 120.500 0.186 0.000 2.710 367 R HA 0.636 4.976 4.340 0.000 0.000 0.270 367 R C -0.533 175.834 176.300 0.112 0.000 1.021 367 R CA -0.723 55.433 56.100 0.093 0.000 0.889 367 R CB 0.519 30.797 30.300 -0.036 0.000 1.243 367 R HN 0.753 nan 8.270 nan 0.000 0.464 368 T N -0.288 114.306 114.554 0.067 0.000 2.856 368 T HA 0.013 4.363 4.350 0.000 0.000 0.329 368 T C 0.988 175.728 174.700 0.066 0.000 1.094 368 T CA -0.285 61.849 62.100 0.056 0.000 1.112 368 T CB 0.399 69.276 68.868 0.015 0.000 1.009 368 T HN 0.593 nan 8.240 nan 0.000 0.550 369 M N 1.202 120.836 119.600 0.057 0.000 2.248 369 M HA 0.197 4.677 4.480 0.000 0.000 0.265 369 M C 1.458 177.780 176.300 0.036 0.000 1.079 369 M CA 0.826 56.160 55.300 0.056 0.000 1.150 369 M CB -0.562 32.063 32.600 0.042 0.000 1.366 369 M HN 0.821 nan 8.290 nan 0.000 0.433 370 S N 0.030 115.742 115.700 0.020 0.000 2.565 370 S HA 0.135 4.605 4.470 0.000 0.000 0.274 370 S C 1.016 175.615 174.600 -0.003 0.000 1.309 370 S CA -0.341 57.862 58.200 0.005 0.000 1.043 370 S CB 0.710 63.907 63.200 -0.005 0.000 0.939 370 S HN 0.335 nan 8.310 nan 0.000 0.504 371 K N 2.446 122.844 120.400 -0.003 0.000 2.288 371 K HA -0.012 4.308 4.320 0.000 0.000 0.201 371 K C 1.239 177.827 176.600 -0.020 0.000 1.048 371 K CA 1.252 57.535 56.287 -0.006 0.000 0.956 371 K CB -0.027 32.475 32.500 0.002 0.000 0.746 371 K HN 0.587 nan 8.250 nan 0.000 0.461 372 T N -0.087 114.450 114.554 -0.028 0.000 2.978 372 T HA 0.128 4.478 4.350 0.000 0.000 0.248 372 T C 0.278 174.940 174.700 -0.064 0.000 1.018 372 T CA 0.271 62.347 62.100 -0.040 0.000 1.026 372 T CB 0.579 69.429 68.868 -0.031 0.000 1.032 372 T HN -0.010 nan 8.240 nan 0.000 0.485 373 K N 1.096 121.457 120.400 -0.066 0.000 2.350 373 K HA 0.511 4.831 4.320 0.000 0.000 0.241 373 K C -0.555 175.967 176.600 -0.130 0.000 0.994 373 K CA -0.836 55.393 56.287 -0.097 0.000 0.839 373 K CB 1.918 34.383 32.500 -0.058 0.000 1.244 373 K HN -0.128 nan 8.250 nan 0.000 0.443 374 R N 1.685 122.045 120.500 -0.233 0.000 4.496 374 R HA 0.237 4.577 4.340 0.000 0.000 0.211 374 R C -0.468 175.773 176.300 -0.098 0.000 1.738 374 R CA -0.022 55.879 56.100 -0.332 0.000 1.528 374 R CB 0.003 29.713 30.300 -0.984 0.000 1.414 374 R HN 0.208 nan 8.270 nan 0.000 0.812 375 M N 0.489 120.078 119.600 -0.018 0.000 2.327 375 M HA 0.395 4.875 4.480 0.000 0.000 0.298 375 M C 0.375 176.702 176.300 0.045 0.000 1.065 375 M CA -0.619 54.706 55.300 0.042 0.000 0.916 375 M CB 1.676 34.293 32.600 0.029 0.000 1.630 375 M HN 0.530 nan 8.290 nan 0.000 0.442 376 G N 2.735 111.572 108.800 0.063 0.000 2.819 376 G HA2 -0.001 3.959 3.960 0.000 0.000 0.682 376 G HA3 -0.001 3.959 3.960 0.000 0.000 0.682 376 G C -1.242 173.695 174.900 0.062 0.000 1.481 376 G CA -0.659 44.472 45.100 0.052 0.000 0.904 376 G HN 0.750 nan 8.290 nan 0.000 0.563 377 M N 0.944 120.570 119.600 0.045 0.000 2.234 377 M HA 0.618 5.098 4.480 0.000 0.000 0.267 377 M C 0.084 176.390 176.300 0.010 0.000 1.022 377 M CA 0.484 55.813 55.300 0.049 0.000 0.993 377 M CB 1.559 34.187 32.600 0.048 0.000 1.836 377 M HN 1.729 nan 8.290 nan 0.000 0.479 378 G N 3.180 112.023 108.800 0.073 0.000 2.389 378 G HA2 0.630 4.590 3.960 0.000 0.000 0.317 378 G HA3 0.630 4.590 3.960 0.000 0.000 0.317 378 G C -1.838 173.069 174.900 0.013 0.000 1.137 378 G CA -0.609 44.487 45.100 -0.006 0.000 0.870 378 G HN 0.740 nan 8.290 nan 0.000 0.496 379 L N 1.140 122.251 121.223 -0.185 0.000 2.309 379 L HA 0.731 5.071 4.340 0.000 0.000 0.282 379 L C -1.262 175.459 176.870 -0.248 0.000 1.036 379 L CA -0.857 53.932 54.840 -0.085 0.000 0.806 379 L CB 0.876 42.863 42.059 -0.121 0.000 1.220 379 L HN 0.532 nan 8.230 nan 0.000 0.429 380 Y N 3.330 123.659 120.300 0.048 0.000 2.576 380 Y HA 0.770 5.320 4.550 0.000 0.000 0.346 380 Y C -0.600 175.257 175.900 -0.071 0.000 1.018 380 Y CA -0.897 57.202 58.100 -0.001 0.000 1.050 380 Y CB 2.300 40.756 38.460 -0.007 0.000 1.280 380 Y HN 0.428 nan 8.280 nan 0.000 0.474 381 V N 2.037 121.884 119.914 -0.111 0.000 3.012 381 V HA 0.706 4.826 4.120 0.000 0.000 0.307 381 V C -1.797 174.074 176.094 -0.371 0.000 1.166 381 V CA -0.758 61.215 62.300 -0.544 0.000 0.974 381 V CB 2.271 33.247 31.823 -1.412 0.000 1.040 381 V HN 0.797 nan 8.190 nan 0.000 0.428 382 K N 3.952 124.083 120.400 -0.448 0.000 2.525 382 K HA 0.589 4.909 4.320 0.000 0.000 0.254 382 K C -2.261 174.093 176.600 -0.411 0.000 0.934 382 K CA -0.513 55.602 56.287 -0.287 0.000 0.802 382 K CB 1.818 34.263 32.500 -0.092 0.000 1.295 382 K HN 0.636 nan 8.250 nan 0.000 0.433 383 Y N 3.300 123.543 120.300 -0.095 0.000 2.330 383 Y HA 0.266 4.816 4.550 0.000 0.000 0.336 383 Y C 0.375 176.261 175.900 -0.022 0.000 1.036 383 Y CA 0.181 58.248 58.100 -0.055 0.000 1.125 383 Y CB 1.052 39.481 38.460 -0.052 0.000 1.194 383 Y HN 0.804 nan 8.280 nan 0.000 0.469 384 D N 0.654 121.129 120.400 0.124 0.000 3.831 384 D HA -0.150 4.490 4.640 0.000 0.000 0.276 384 D C 0.579 176.893 176.300 0.025 0.000 2.100 384 D CA 1.734 55.778 54.000 0.074 0.000 1.140 384 D CB -0.719 40.126 40.800 0.074 0.000 0.949 384 D HN 1.081 nan 8.370 nan 0.000 1.144 385 G N 0.009 108.814 108.800 0.008 0.000 2.741 385 G HA2 0.081 4.041 3.960 0.000 0.000 0.222 385 G HA3 0.081 4.041 3.960 0.000 0.000 0.222 385 G C -1.054 173.812 174.900 -0.056 0.000 1.364 385 G CA 0.568 45.656 45.100 -0.021 0.000 0.866 385 G HN 0.879 nan 8.290 nan 0.000 0.555 386 D N -0.039 120.311 120.400 -0.082 0.000 2.505 386 D HA 0.612 5.252 4.640 0.000 0.000 0.250 386 D C -1.276 174.910 176.300 -0.190 0.000 1.164 386 D CA -2.101 51.813 54.000 -0.145 0.000 0.870 386 D CB 1.806 42.565 40.800 -0.069 0.000 1.160 386 D HN 0.017 nan 8.370 nan 0.000 0.549 387 P HA -0.023 nan 4.420 nan 0.000 0.222 387 P C 1.050 178.204 177.300 -0.243 0.000 1.147 387 P CA 0.532 63.355 63.100 -0.461 0.000 0.790 387 P CB 0.143 31.214 31.700 -1.049 0.000 0.780 388 W N 0.164 121.299 121.300 -0.275 0.000 2.467 388 W HA 0.033 4.693 4.660 0.000 0.000 0.275 388 W C 1.820 178.280 176.519 -0.099 0.000 1.239 388 W CA 1.908 59.165 57.345 -0.147 0.000 1.266 388 W CB -1.655 27.764 29.460 -0.069 0.000 1.112 388 W HN 0.153 nan 8.180 nan 0.000 0.576 389 T N -4.825 109.801 114.554 0.121 0.000 2.975 389 T HA 0.110 4.460 4.350 0.000 0.000 0.261 389 T C -0.190 174.517 174.700 0.011 0.000 0.984 389 T CA -0.201 61.938 62.100 0.064 0.000 0.911 389 T CB 0.073 68.984 68.868 0.071 0.000 1.127 389 T HN -0.341 nan 8.240 nan 0.000 0.514 390 D N 2.796 123.182 120.400 -0.022 0.000 2.336 390 D HA 0.347 4.987 4.640 0.000 0.000 0.249 390 D C 1.159 177.428 176.300 -0.052 0.000 1.213 390 D CA 0.111 54.085 54.000 -0.043 0.000 0.870 390 D CB 1.454 42.214 40.800 -0.066 0.000 1.076 390 D HN 0.388 nan 8.370 nan 0.000 0.483 391 S N 1.337 117.014 115.700 -0.039 0.000 2.548 391 S HA 0.004 4.474 4.470 0.000 0.000 0.215 391 S C 0.543 175.103 174.600 -0.066 0.000 0.976 391 S CA -0.482 57.693 58.200 -0.043 0.000 0.908 391 S CB 0.158 63.346 63.200 -0.021 0.000 0.781 391 S HN 0.269 nan 8.310 nan 0.000 0.519 392 D N 3.108 123.470 120.400 -0.063 0.000 2.506 392 D HA 0.371 5.011 4.640 0.000 0.000 0.234 392 D C 0.436 176.678 176.300 -0.097 0.000 1.143 392 D CA 0.583 54.543 54.000 -0.067 0.000 0.871 392 D CB 0.759 41.529 40.800 -0.050 0.000 1.190 392 D HN 0.493 nan 8.370 nan 0.000 0.459 393 A N 2.372 125.135 122.820 -0.095 0.000 2.462 393 A HA 0.189 4.509 4.320 0.000 0.000 0.243 393 A C -0.109 177.421 177.584 -0.090 0.000 1.076 393 A CA -0.414 51.554 52.037 -0.115 0.000 0.773 393 A CB 0.198 19.143 19.000 -0.091 0.000 1.010 393 A HN 0.404 nan 8.150 nan 0.000 0.493 394 L N 1.623 122.781 121.223 -0.108 0.000 2.380 394 L HA 0.391 4.732 4.340 0.000 0.000 0.273 394 L C 1.024 177.939 176.870 0.074 0.000 1.138 394 L CA 0.325 55.139 54.840 -0.044 0.000 0.832 394 L CB 0.508 42.511 42.059 -0.094 0.000 1.124 394 L HN 0.768 nan 8.230 nan 0.000 0.454 395 A N 4.171 127.012 122.820 0.035 0.000 2.454 395 A HA 0.332 4.652 4.320 0.000 0.000 0.260 395 A C -0.219 177.370 177.584 0.009 0.000 1.106 395 A CA -0.438 51.611 52.037 0.020 0.000 0.780 395 A CB -0.183 18.805 19.000 -0.020 0.000 1.044 395 A HN 0.624 nan 8.150 nan 0.000 0.498 396 L N 3.879 125.071 121.223 -0.052 0.000 2.433 396 L HA 0.257 4.597 4.340 0.000 0.000 0.275 396 L C 1.286 178.007 176.870 -0.248 0.000 1.128 396 L CA 1.149 55.773 54.840 -0.360 0.000 0.875 396 L CB 0.693 42.576 42.059 -0.294 0.000 1.171 396 L HN 0.732 nan 8.230 nan 0.000 0.463 397 S N 3.265 118.801 115.700 -0.273 0.000 2.427 397 S HA 0.507 4.977 4.470 0.000 0.000 0.224 397 S C 0.626 175.193 174.600 -0.055 0.000 1.047 397 S CA 0.445 58.602 58.200 -0.071 0.000 0.953 397 S CB -0.114 63.142 63.200 0.094 0.000 0.824 397 S HN 1.045 nan 8.310 nan 0.000 0.502 398 G N -0.219 108.497 108.800 -0.139 0.000 2.451 398 G HA2 0.454 4.414 3.960 0.000 0.000 0.292 398 G HA3 0.454 4.414 3.960 0.000 0.000 0.292 398 G C -1.893 172.921 174.900 -0.144 0.000 1.427 398 G CA -0.459 44.584 45.100 -0.096 0.000 0.792 398 G HN 0.240 nan 8.290 nan 0.000 0.498 399 V N 1.709 121.572 119.914 -0.085 0.000 2.368 399 V HA 0.267 4.387 4.120 0.000 0.000 0.266 399 V C 1.113 177.146 176.094 -0.103 0.000 1.045 399 V CA -0.068 62.184 62.300 -0.081 0.000 0.899 399 V CB 1.004 32.809 31.823 -0.031 0.000 1.006 399 V HN 0.776 nan 8.190 nan 0.000 0.470 400 M N 3.988 123.465 119.600 -0.205 0.000 2.435 400 M HA 0.162 4.642 4.480 0.000 0.000 0.265 400 M C -0.084 176.168 176.300 -0.079 0.000 1.104 400 M CA 1.051 56.133 55.300 -0.363 0.000 1.140 400 M CB 0.518 32.663 32.600 -0.757 0.000 1.372 400 M HN 0.444 nan 8.290 nan 0.000 0.456 401 V N 0.772 120.663 119.914 -0.038 0.000 2.567 401 V HA 0.210 4.330 4.120 0.000 0.000 0.298 401 V C -0.117 175.983 176.094 0.010 0.000 1.047 401 V CA -1.180 61.129 62.300 0.015 0.000 0.880 401 V CB 1.673 33.524 31.823 0.047 0.000 1.009 401 V HN 0.361 nan 8.190 nan 0.000 0.429 402 S N 4.494 120.195 115.700 0.003 0.000 2.573 402 S HA 0.190 4.660 4.470 0.000 0.000 0.277 402 S C 1.216 175.826 174.600 0.016 0.000 1.346 402 S CA -0.015 58.188 58.200 0.004 0.000 1.034 402 S CB 0.718 63.914 63.200 -0.007 0.000 0.879 402 S HN 0.811 nan 8.310 nan 0.000 0.528 403 M N 0.972 120.582 119.600 0.017 0.000 2.337 403 M HA -0.122 4.358 4.480 0.000 0.000 0.261 403 M C 1.287 177.601 176.300 0.023 0.000 1.067 403 M CA 1.780 57.093 55.300 0.022 0.000 1.074 403 M CB -0.736 31.874 32.600 0.018 0.000 1.395 403 M HN 0.842 nan 8.290 nan 0.000 0.431 404 E N 0.125 120.335 120.200 0.018 0.000 2.478 404 E HA 0.053 4.403 4.350 0.000 0.000 0.194 404 E C 0.009 176.623 176.600 0.024 0.000 1.045 404 E CA 0.322 56.733 56.400 0.018 0.000 0.868 404 E CB 0.103 29.808 29.700 0.009 0.000 0.885 404 E HN 0.469 nan 8.360 nan 0.000 0.505 405 E N 0.842 121.060 120.200 0.030 0.000 2.222 405 E HA 0.277 4.627 4.350 0.000 0.000 0.267 405 E C -2.410 174.235 176.600 0.076 0.000 0.963 405 E CA -2.481 53.943 56.400 0.040 0.000 0.837 405 E CB 1.104 30.821 29.700 0.028 0.000 1.183 405 E HN -0.073 nan 8.360 nan 0.000 0.403 406 P HA 0.212 nan 4.420 nan 0.000 0.280 406 P C -0.485 176.967 177.300 0.252 0.000 1.244 406 P CA -0.417 62.809 63.100 0.210 0.000 0.784 406 P CB 0.802 32.613 31.700 0.186 0.000 0.913 407 G N 2.464 111.457 108.800 0.322 0.000 2.814 407 G HA2 0.411 4.371 3.960 0.000 0.000 0.300 407 G HA3 0.411 4.371 3.960 0.000 0.000 0.300 407 G C -0.882 174.230 174.900 0.353 0.000 1.406 407 G CA -0.400 44.875 45.100 0.292 0.000 1.041 407 G HN 0.340 nan 8.290 nan 0.000 0.532 408 W N 0.995 122.358 121.300 0.106 0.000 2.398 408 W HA 0.496 5.156 4.660 -0.000 0.000 0.645 408 W C 0.342 177.055 176.519 0.324 0.000 1.805 408 W CA -0.672 56.775 57.345 0.168 0.000 0.942 408 W CB -0.587 28.917 29.460 0.073 0.000 3.378 408 W HN 0.307 nan 8.180 nan 0.000 0.713 409 Y N 1.647 122.203 120.300 0.427 0.000 2.652 409 Y HA 0.253 4.803 4.550 0.000 0.000 0.344 409 Y C 0.754 176.855 175.900 0.335 0.000 1.254 409 Y CA -0.757 57.548 58.100 0.343 0.000 1.480 409 Y CB -0.288 38.394 38.460 0.370 0.000 1.345 409 Y HN 0.017 nan 8.280 nan 0.000 0.617 410 S N 2.844 118.791 115.700 0.412 0.000 2.569 410 S HA 0.902 5.372 4.470 0.000 0.000 0.280 410 S C -1.189 173.618 174.600 0.345 0.000 1.111 410 S CA -0.899 57.471 58.200 0.283 0.000 0.887 410 S CB 2.246 65.546 63.200 0.166 0.000 1.095 410 S HN 0.511 nan 8.310 nan 0.000 0.476 411 F N -1.662 118.455 119.950 0.280 0.000 2.686 411 F HA 0.939 5.466 4.527 0.000 0.000 0.311 411 F C -0.240 175.749 175.800 0.316 0.000 1.128 411 F CA -0.955 57.210 58.000 0.273 0.000 0.946 411 F CB 0.919 40.097 39.000 0.298 0.000 1.336 411 F HN 0.895 nan 8.300 nan 0.000 0.457 412 G N 0.438 109.551 108.800 0.522 0.000 2.432 412 G HA2 0.757 4.718 3.960 0.000 0.000 0.331 412 G HA3 0.757 4.718 3.960 0.000 0.000 0.331 412 G C -1.851 173.416 174.900 0.611 0.000 1.170 412 G CA -0.922 44.406 45.100 0.380 0.000 0.943 412 G HN 1.195 nan 8.290 nan 0.000 0.483 413 F N -1.482 118.623 119.950 0.259 0.000 2.817 413 F HA 0.780 5.307 4.527 0.000 0.000 0.317 413 F C -1.137 174.759 175.800 0.161 0.000 1.168 413 F CA -1.334 56.815 58.000 0.248 0.000 0.911 413 F CB 1.444 40.656 39.000 0.353 0.000 1.337 413 F HN 0.435 nan 8.300 nan 0.000 0.464 414 E N 1.823 122.174 120.200 0.252 0.000 2.275 414 E HA 0.545 4.895 4.350 0.000 0.000 0.270 414 E C -1.334 175.381 176.600 0.191 0.000 0.882 414 E CA -0.794 55.647 56.400 0.068 0.000 0.758 414 E CB 3.193 32.951 29.700 0.096 0.000 1.195 414 E HN 0.541 nan 8.360 nan 0.000 0.419 415 I N 2.104 122.723 120.570 0.082 0.000 2.428 415 I HA 0.255 4.425 4.170 0.000 0.000 0.296 415 I C -0.075 176.078 176.117 0.059 0.000 0.985 415 I CA -0.966 60.407 61.300 0.122 0.000 1.260 415 I CB 0.812 38.870 38.000 0.097 0.000 1.389 415 I HN 0.112 nan 8.210 nan 0.000 0.484 416 K N 4.235 124.671 120.400 0.061 0.000 2.250 416 K HA 0.213 4.533 4.320 0.000 0.000 0.280 416 K C -0.445 176.164 176.600 0.016 0.000 1.098 416 K CA -0.334 55.971 56.287 0.031 0.000 0.916 416 K CB -0.002 32.511 32.500 0.022 0.000 1.209 416 K HN 0.372 nan 8.250 nan 0.000 0.461 417 D N 1.376 121.779 120.400 0.006 0.000 2.414 417 D HA 0.090 4.730 4.640 0.000 0.000 0.251 417 D C 0.890 177.190 176.300 0.000 0.000 1.252 417 D CA -0.077 53.923 54.000 -0.001 0.000 0.999 417 D CB 0.937 41.731 40.800 -0.011 0.000 1.093 417 D HN 0.239 nan 8.370 nan 0.000 0.515 418 K N -0.258 120.141 120.400 -0.002 0.000 2.113 418 K HA -0.147 4.173 4.320 0.000 0.000 0.208 418 K C 0.971 177.571 176.600 0.000 0.000 1.047 418 K CA 1.468 57.754 56.287 -0.001 0.000 0.928 418 K CB 0.111 32.609 32.500 -0.003 0.000 0.716 418 K HN 0.318 nan 8.250 nan 0.000 0.446 419 K N -1.295 119.105 120.400 -0.000 0.000 2.517 419 K HA 0.114 4.434 4.320 0.000 0.000 0.210 419 K C -0.229 176.372 176.600 0.002 0.000 1.166 419 K CA -0.055 56.233 56.287 0.000 0.000 1.030 419 K CB 1.181 33.680 32.500 -0.002 0.000 0.974 419 K HN 0.224 nan 8.250 nan 0.000 0.585 420 c N -1.085 117.517 118.600 0.002 0.000 3.318 420 c HA 0.602 5.172 4.570 0.000 0.000 0.322 420 c C -1.704 172.388 174.090 0.003 0.000 1.398 420 c CA -1.210 55.121 56.329 0.003 0.000 1.339 420 c CB 1.518 44.029 42.510 0.002 0.000 1.668 420 c HN 0.008 nan 8.230 nan 0.000 0.462 421 D N 0.640 121.043 120.400 0.005 0.000 2.256 421 D HA 0.599 5.239 4.640 0.000 0.000 0.246 421 D C -0.772 175.513 176.300 -0.025 0.000 1.042 421 D CA -0.192 53.811 54.000 0.005 0.000 0.841 421 D CB 2.084 42.900 40.800 0.026 0.000 1.223 421 D HN 0.529 nan 8.370 nan 0.000 0.470 422 V N 4.189 124.069 119.914 -0.056 0.000 2.313 422 V HA 0.304 4.424 4.120 0.000 0.000 0.278 422 V C -2.154 173.808 176.094 -0.219 0.000 1.017 422 V CA -1.585 60.632 62.300 -0.138 0.000 0.823 422 V CB 1.367 33.098 31.823 -0.154 0.000 1.010 422 V HN 0.379 nan 8.190 nan 0.000 0.443 423 P HA 0.298 nan 4.420 nan 0.000 0.276 423 P C -0.732 176.252 177.300 -0.526 0.000 1.230 423 P CA -0.104 62.835 63.100 -0.269 0.000 0.776 423 P CB 0.978 32.616 31.700 -0.103 0.000 0.888 424 c N 3.901 122.188 118.600 -0.522 0.000 2.994 424 c HA 0.592 5.162 4.570 0.000 0.000 0.305 424 c C -0.268 173.641 174.090 -0.302 0.000 1.251 424 c CA -0.530 55.420 56.329 -0.631 0.000 1.478 424 c CB 1.708 43.433 42.510 -1.309 0.000 1.922 424 c HN 0.452 nan 8.230 nan 0.000 0.472 425 I N 2.233 122.806 120.570 0.006 0.000 2.465 425 I HA 0.546 4.716 4.170 0.000 0.000 0.291 425 I C 0.507 176.635 176.117 0.018 0.000 1.014 425 I CA 0.316 61.642 61.300 0.044 0.000 1.093 425 I CB 1.373 39.432 38.000 0.100 0.000 1.267 425 I HN 0.899 nan 8.210 nan 0.000 0.431 426 G N 6.284 114.874 108.800 -0.350 0.000 2.417 426 G HA2 0.810 4.770 3.960 0.000 0.000 0.334 426 G HA3 0.810 4.770 3.960 0.000 0.000 0.334 426 G C -0.928 173.644 174.900 -0.546 0.000 1.150 426 G CA -0.442 44.320 45.100 -0.563 0.000 0.923 426 G HN 0.469 nan 8.290 nan 0.000 0.485 427 I N 0.398 120.917 120.570 -0.085 0.000 2.512 427 I HA 0.224 4.394 4.170 0.000 0.000 0.287 427 I C -0.092 176.166 176.117 0.234 0.000 1.069 427 I CA -0.586 60.777 61.300 0.105 0.000 1.056 427 I CB 2.471 40.552 38.000 0.135 0.000 1.229 427 I HN 0.527 nan 8.210 nan 0.000 0.429 428 E N 7.556 127.961 120.200 0.342 0.000 2.299 428 E HA 0.293 4.643 4.350 0.000 0.000 0.272 428 E C -0.979 175.730 176.600 0.181 0.000 1.043 428 E CA -0.177 56.401 56.400 0.297 0.000 0.895 428 E CB 0.715 30.632 29.700 0.362 0.000 1.011 428 E HN 0.531 nan 8.360 nan 0.000 0.432 429 M N 5.271 124.887 119.600 0.027 0.000 2.065 429 M HA 0.214 4.694 4.480 0.000 0.000 0.308 429 M C -0.984 175.059 176.300 -0.428 0.000 0.939 429 M CA -0.749 54.499 55.300 -0.087 0.000 0.890 429 M CB 1.557 34.134 32.600 -0.038 0.000 1.383 429 M HN 0.210 nan 8.290 nan 0.000 0.381 430 V N 3.151 122.657 119.914 -0.680 0.000 2.572 430 V HA 0.035 4.155 4.120 0.000 0.000 0.291 430 V C 0.562 176.096 176.094 -0.934 0.000 1.039 430 V CA -0.222 61.441 62.300 -1.063 0.000 1.055 430 V CB 0.215 30.824 31.823 -2.023 0.000 0.969 430 V HN 0.583 nan 8.190 nan 0.000 0.482 431 H N 3.373 122.105 119.070 -0.564 0.000 3.067 431 H HA 0.230 4.786 4.556 -0.000 0.000 0.265 431 H C -0.525 174.365 175.328 -0.730 0.000 1.234 431 H CA -0.426 55.288 56.048 -0.556 0.000 1.452 431 H CB 0.416 29.840 29.762 -0.563 0.000 1.527 431 H HN 0.585 nan 8.280 nan 0.000 0.486 432 D N 2.186 122.330 120.400 -0.428 0.000 2.392 432 D HA 0.233 4.873 4.640 0.000 0.000 0.228 432 D C 0.815 177.016 176.300 -0.164 0.000 1.074 432 D CA -0.651 53.196 54.000 -0.255 0.000 0.838 432 D CB 0.978 41.782 40.800 0.007 0.000 1.067 432 D HN 0.693 nan 8.370 nan 0.000 0.511 433 G N 2.161 110.836 108.800 -0.208 0.000 3.993 433 G HA2 0.541 4.501 3.960 0.000 0.000 0.294 433 G HA3 0.541 4.501 3.960 0.000 0.000 0.294 433 G C 0.661 175.502 174.900 -0.098 0.000 1.043 433 G CA 0.077 45.072 45.100 -0.174 0.000 0.839 433 G HN 0.874 nan 8.290 nan 0.000 0.516 434 G N 1.043 109.823 108.800 -0.033 0.000 2.728 434 G HA2 -0.189 3.771 3.960 0.000 0.000 0.294 434 G HA3 -0.189 3.771 3.960 0.000 0.000 0.294 434 G C 0.754 175.623 174.900 -0.052 0.000 1.342 434 G CA 0.019 45.103 45.100 -0.027 0.000 0.866 434 G HN 0.835 nan 8.290 nan 0.000 0.534 435 K N -0.478 119.893 120.400 -0.048 0.000 2.486 435 K HA 0.177 4.497 4.320 0.000 0.000 0.194 435 K C 1.162 177.754 176.600 -0.013 0.000 1.033 435 K CA 1.552 57.810 56.287 -0.049 0.000 1.004 435 K CB 0.261 32.734 32.500 -0.045 0.000 0.798 435 K HN 0.348 nan 8.250 nan 0.000 0.495 436 E N 0.983 121.177 120.200 -0.009 0.000 2.489 436 E HA 0.033 4.383 4.350 0.000 0.000 0.193 436 E C 0.260 176.889 176.600 0.049 0.000 1.057 436 E CA 0.361 56.774 56.400 0.021 0.000 0.866 436 E CB 0.704 30.413 29.700 0.014 0.000 0.916 436 E HN 0.328 nan 8.360 nan 0.000 0.500 437 T N -0.798 113.757 114.554 0.003 0.000 2.654 437 T HA 0.348 4.698 4.350 0.000 0.000 0.289 437 T C -1.129 173.499 174.700 -0.120 0.000 1.062 437 T CA -0.970 61.123 62.100 -0.013 0.000 1.041 437 T CB 0.572 69.365 68.868 -0.126 0.000 1.417 437 T HN 0.165 nan 8.240 nan 0.000 0.510 438 W N 1.503 122.530 121.300 -0.456 0.000 2.093 438 W HA 0.469 5.129 4.660 -0.000 0.000 0.352 438 W C -0.482 175.902 176.519 -0.224 0.000 1.294 438 W CA -0.407 56.614 57.345 -0.541 0.000 1.290 438 W CB -0.338 28.502 29.460 -1.034 0.000 1.149 438 W HN 0.619 nan 8.180 nan 0.000 0.606 439 H N 1.183 120.229 119.070 -0.040 0.000 3.013 439 H HA 0.342 4.898 4.556 0.000 0.000 0.326 439 H C -1.235 174.107 175.328 0.024 0.000 0.973 439 H CA 0.049 56.011 56.048 -0.144 0.000 1.369 439 H CB 1.967 31.633 29.762 -0.160 0.000 1.598 439 H HN 0.520 nan 8.280 nan 0.000 0.518 440 S N 2.638 118.247 115.700 -0.151 0.000 2.843 440 S HA 0.884 5.354 4.470 0.000 0.000 0.301 440 S C -1.664 172.903 174.600 -0.055 0.000 1.206 440 S CA 0.074 58.295 58.200 0.035 0.000 0.875 440 S CB 1.721 65.027 63.200 0.177 0.000 1.248 440 S HN 0.818 nan 8.310 nan 0.000 0.555 441 A N 0.145 123.058 122.820 0.155 0.000 2.574 441 A HA 0.860 5.180 4.320 0.000 0.000 0.297 441 A C -0.502 177.196 177.584 0.189 0.000 1.062 441 A CA -0.026 51.980 52.037 -0.052 0.000 0.686 441 A CB 0.928 19.857 19.000 -0.118 0.000 1.285 441 A HN 1.349 nan 8.150 nan 0.000 0.403 442 A N 0.381 123.237 122.820 0.060 0.000 2.242 442 A HA 0.889 5.209 4.320 0.000 0.000 0.304 442 A C 0.103 177.781 177.584 0.156 0.000 1.100 442 A CA -0.269 51.879 52.037 0.186 0.000 0.860 442 A CB 0.566 19.679 19.000 0.187 0.000 1.168 442 A HN 1.099 nan 8.150 nan 0.000 0.503 443 T N 0.732 115.394 114.554 0.180 0.000 2.949 443 T HA 0.597 4.947 4.350 0.000 0.000 0.300 443 T C -0.453 174.319 174.700 0.120 0.000 0.988 443 T CA 0.155 62.369 62.100 0.190 0.000 0.993 443 T CB 1.182 70.195 68.868 0.241 0.000 0.984 443 T HN 1.109 nan 8.240 nan 0.000 0.442 444 A N 3.558 126.461 122.820 0.137 0.000 2.312 444 A HA 0.876 5.196 4.320 0.000 0.000 0.326 444 A C -0.626 177.047 177.584 0.147 0.000 1.172 444 A CA -0.583 51.532 52.037 0.129 0.000 0.821 444 A CB 0.251 19.368 19.000 0.195 0.000 1.166 444 A HN 0.756 nan 8.150 nan 0.000 0.493 445 I N 1.549 122.165 120.570 0.076 0.000 2.436 445 I HA 0.398 4.568 4.170 0.000 0.000 0.289 445 I C -1.192 174.891 176.117 -0.057 0.000 1.010 445 I CA 0.012 61.378 61.300 0.110 0.000 1.098 445 I CB 1.593 39.679 38.000 0.143 0.000 1.266 445 I HN 0.599 nan 8.210 nan 0.000 0.434 446 Y N 4.264 124.593 120.300 0.048 0.000 2.409 446 Y HA 0.664 5.214 4.550 -0.000 0.000 0.343 446 Y C -0.303 175.514 175.900 -0.139 0.000 0.973 446 Y CA -0.418 57.704 58.100 0.037 0.000 1.064 446 Y CB 1.961 40.515 38.460 0.156 0.000 1.207 446 Y HN 0.490 nan 8.280 nan 0.000 0.452 447 c N 3.206 121.652 118.600 -0.257 0.000 2.802 447 c HA 0.418 4.988 4.570 0.000 0.000 0.307 447 c C -0.429 173.000 174.090 -1.103 0.000 1.222 447 c CA -1.261 54.625 56.329 -0.739 0.000 1.580 447 c CB 1.633 43.865 42.510 -0.462 0.000 2.119 447 c HN 0.772 nan 8.230 nan 0.000 0.479 448 L N 4.321 124.526 121.223 -1.697 0.000 2.615 448 L HA 0.342 4.682 4.340 0.000 0.000 0.271 448 L C 0.018 176.612 176.870 -0.461 0.000 1.183 448 L CA 1.368 55.579 54.840 -1.049 0.000 0.933 448 L CB -0.189 41.413 42.059 -0.762 0.000 1.199 448 L HN 0.783 nan 8.230 nan 0.000 0.487 449 M N 4.758 124.204 119.600 -0.256 0.000 2.274 449 M HA 0.661 5.141 4.480 0.000 0.000 0.272 449 M C 0.072 176.340 176.300 -0.052 0.000 1.053 449 M CA -0.081 55.138 55.300 -0.135 0.000 0.978 449 M CB 1.275 33.796 32.600 -0.132 0.000 1.836 449 M HN 0.763 nan 8.290 nan 0.000 0.484 450 G N 2.923 111.707 108.800 -0.026 0.000 2.645 450 G HA2 -0.140 3.820 3.960 0.000 0.000 0.239 450 G HA3 -0.140 3.820 3.960 0.000 0.000 0.239 450 G C -0.529 174.394 174.900 0.039 0.000 1.331 450 G CA -0.015 45.088 45.100 0.005 0.000 0.890 450 G HN 1.743 nan 8.290 nan 0.000 0.572 451 S N -0.994 114.733 115.700 0.045 0.000 2.726 451 S HA 1.048 5.518 4.470 0.000 0.000 0.308 451 S C 0.834 175.476 174.600 0.069 0.000 1.115 451 S CA 0.660 58.900 58.200 0.067 0.000 0.965 451 S CB 1.733 64.963 63.200 0.051 0.000 1.145 451 S HN 3.028 nan 8.310 nan 0.000 0.532 452 G N 0.212 109.060 108.800 0.080 0.000 2.418 452 G HA2 0.138 4.098 3.960 0.000 0.000 0.206 452 G HA3 0.138 4.098 3.960 0.000 0.000 0.206 452 G C -1.569 173.392 174.900 0.101 0.000 1.202 452 G CA -0.174 44.970 45.100 0.074 0.000 1.061 452 G HN 1.196 nan 8.290 nan 0.000 0.563 453 Q N -0.235 119.619 119.800 0.091 0.000 2.387 453 Q HA 0.698 5.039 4.340 0.000 0.000 0.273 453 Q C -0.073 175.998 176.000 0.119 0.000 1.089 453 Q CA -1.064 54.804 55.803 0.108 0.000 0.824 453 Q CB 2.523 31.309 28.738 0.081 0.000 1.367 453 Q HN 1.262 nan 8.270 nan 0.000 0.443 454 L N 2.039 123.348 121.223 0.143 0.000 2.559 454 L HA -0.127 4.213 4.340 0.000 0.000 0.274 454 L C 0.077 177.041 176.870 0.158 0.000 1.205 454 L CA -0.048 54.892 54.840 0.166 0.000 0.907 454 L CB 0.282 42.437 42.059 0.160 0.000 1.153 454 L HN 0.616 nan 8.230 nan 0.000 0.490 455 L N 5.177 126.513 121.223 0.188 0.000 2.362 455 L HA 0.208 4.548 4.340 0.000 0.000 0.204 455 L C -0.041 177.030 176.870 0.336 0.000 1.060 455 L CA 0.857 55.804 54.840 0.178 0.000 0.827 455 L CB -0.445 41.657 42.059 0.071 0.000 1.027 455 L HN 0.617 nan 8.230 nan 0.000 0.474 456 W N 1.305 122.685 121.300 0.133 0.000 2.936 456 W HA 0.314 4.974 4.660 0.000 0.000 0.338 456 W C -0.168 176.474 176.519 0.206 0.000 1.121 456 W CA -1.695 55.727 57.345 0.129 0.000 1.209 456 W CB 1.112 30.625 29.460 0.088 0.000 1.420 456 W HN 0.074 nan 8.180 nan 0.000 0.516 457 D N 0.730 121.189 120.400 0.097 0.000 2.466 457 D HA 0.478 5.118 4.640 0.000 0.000 0.262 457 D C -0.796 175.491 176.300 -0.020 0.000 1.177 457 D CA -0.213 53.822 54.000 0.060 0.000 1.035 457 D CB 1.378 42.158 40.800 -0.034 0.000 1.105 457 D HN 0.104 nan 8.370 nan 0.000 0.551 458 T N -0.175 114.409 114.554 0.050 0.000 2.848 458 T HA 0.470 4.820 4.350 0.000 0.000 0.285 458 T C -0.059 174.630 174.700 -0.018 0.000 0.995 458 T CA -0.774 61.340 62.100 0.023 0.000 0.970 458 T CB 1.439 70.398 68.868 0.151 0.000 0.976 458 T HN 0.475 nan 8.240 nan 0.000 0.441 459 V N 0.708 120.586 119.914 -0.059 0.000 2.881 459 V HA 0.734 4.854 4.120 0.000 0.000 0.316 459 V C 1.205 177.300 176.094 0.001 0.000 1.070 459 V CA -0.406 61.873 62.300 -0.034 0.000 0.976 459 V CB 1.353 33.136 31.823 -0.067 0.000 1.038 459 V HN 0.941 nan 8.190 nan 0.000 0.446 460 T N -1.719 112.854 114.554 0.032 0.000 3.009 460 T HA 0.294 4.644 4.350 0.000 0.000 0.258 460 T C 1.646 176.378 174.700 0.052 0.000 1.063 460 T CA 1.449 63.597 62.100 0.080 0.000 1.139 460 T CB -0.155 68.827 68.868 0.190 0.000 0.890 460 T HN 2.505 nan 8.240 nan 0.000 0.471 461 G N 0.598 109.414 108.800 0.026 0.000 2.176 461 G HA2 -0.219 3.741 3.960 0.000 0.000 0.253 461 G HA3 -0.219 3.741 3.960 0.000 0.000 0.253 461 G C 0.083 174.982 174.900 -0.003 0.000 0.979 461 G CA 0.055 45.152 45.100 -0.005 0.000 0.641 461 G HN 0.767 nan 8.290 nan 0.000 0.530 462 V N 1.618 121.554 119.914 0.037 0.000 2.432 462 V HA 0.525 4.645 4.120 0.000 0.000 0.275 462 V C -0.043 176.068 176.094 0.028 0.000 1.043 462 V CA -0.355 61.955 62.300 0.016 0.000 0.925 462 V CB 1.779 33.586 31.823 -0.027 0.000 0.985 462 V HN 0.366 nan 8.190 nan 0.000 0.466 463 D N 4.665 125.077 120.400 0.020 0.000 2.329 463 D HA 0.311 4.951 4.640 0.000 0.000 0.232 463 D C 0.722 177.051 176.300 0.048 0.000 1.088 463 D CA -0.409 53.604 54.000 0.022 0.000 0.835 463 D CB 1.598 42.409 40.800 0.018 0.000 1.078 463 D HN 0.468 nan 8.370 nan 0.000 0.495 464 M N 2.660 122.265 119.600 0.008 0.000 2.630 464 M HA 0.005 4.485 4.480 0.000 0.000 0.254 464 M C 1.633 177.977 176.300 0.075 0.000 1.092 464 M CA 0.361 55.660 55.300 -0.003 0.000 1.087 464 M CB 0.184 32.617 32.600 -0.279 0.000 1.453 464 M HN 0.492 nan 8.290 nan 0.000 0.509 465 A N 0.417 123.271 122.820 0.056 0.000 2.119 465 A HA 0.168 4.488 4.320 0.000 0.000 0.216 465 A C 1.222 178.865 177.584 0.099 0.000 1.152 465 A CA 0.355 52.431 52.037 0.066 0.000 0.708 465 A CB -0.135 18.886 19.000 0.035 0.000 0.805 465 A HN 0.341 nan 8.150 nan 0.000 0.460 466 L N 0.000 121.287 121.223 0.106 0.000 2.949 466 L HA 0.000 4.340 4.340 0.000 0.000 0.249 466 L CA 0.000 54.890 54.840 0.083 0.000 0.813 466 L CB 0.000 42.092 42.059 0.054 0.000 0.961 466 L HN 0.000 nan 8.230 nan 0.000 0.502