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 2gix_1_D DATA FIRST_RESID 41 DATA SEQUENCE SHGRSRFVKK DGHCNVQFIN VGEKXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXRN DATA SEQUENCE ETLVFSHNAV IAMRDGKLCL MWRVGNLQKS HLVEAHVRAQ LLKSRITSEG DATA SEQUENCE EYIPLDQIDI NVGFDSGIDR IFLVSPITIV HEIDEDSPLY DLSKQDIDNA DATA SEQUENCE DFEIVVILEG MVEATAMTKQ CRSSYLANEI LWGHRYEPVL FEEKHYYKVD DATA SEQUENCE YSRFHKTYEV PNTPLCSARD LAEKKYILS 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 41 S HA 0.000 nan 4.470 nan 0.000 0.327 41 S C 0.000 174.652 174.600 0.087 0.000 1.055 41 S CA 0.000 58.232 58.200 0.054 0.000 1.107 41 S CB 0.000 63.223 63.200 0.039 0.000 0.593 42 H N 0.106 119.189 119.070 0.020 0.000 2.768 42 H HA 0.567 5.123 4.556 -0.000 0.000 0.371 42 H C 0.361 175.743 175.328 0.090 0.000 1.151 42 H CA 0.247 56.322 56.048 0.045 0.000 1.165 42 H CB 1.428 31.221 29.762 0.050 0.000 1.722 42 H HN 0.879 nan 8.280 nan 0.000 0.543 43 G N 2.004 110.837 108.800 0.056 0.000 2.716 43 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.251 43 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.251 43 G C 0.961 176.063 174.900 0.337 0.000 1.224 43 G CA -0.257 44.975 45.100 0.220 0.000 0.891 43 G HN 0.774 nan 8.290 nan 0.000 0.561 44 R N -0.770 119.823 120.500 0.154 0.000 2.075 44 R HA -0.013 4.327 4.340 -0.000 0.000 0.232 44 R C 1.429 177.832 176.300 0.172 0.000 1.126 44 R CA 1.151 57.321 56.100 0.116 0.000 0.963 44 R CB -0.403 29.895 30.300 -0.004 0.000 0.858 44 R HN 0.412 nan 8.270 nan 0.000 0.435 45 S N 0.154 115.943 115.700 0.147 0.000 2.610 45 S HA 0.179 4.649 4.470 -0.000 0.000 0.273 45 S C -0.431 174.484 174.600 0.525 0.000 1.274 45 S CA -0.867 57.458 58.200 0.208 0.000 1.023 45 S CB 0.737 63.931 63.200 -0.009 0.000 0.962 45 S HN 0.391 nan 8.310 nan 0.000 0.523 46 R N 2.290 123.049 120.500 0.431 0.000 2.539 46 R HA 0.210 4.550 4.340 -0.000 0.000 0.275 46 R C 0.430 177.076 176.300 0.577 0.000 1.077 46 R CA -0.254 56.136 56.100 0.484 0.000 1.097 46 R CB 0.123 30.585 30.300 0.269 0.000 1.018 46 R HN 0.650 nan 8.270 nan 0.000 0.483 47 F N 2.137 122.294 119.950 0.345 0.000 2.234 47 F HA 0.139 4.666 4.527 0.000 0.000 0.296 47 F C 0.118 176.031 175.800 0.188 0.000 1.089 47 F CA 0.537 58.635 58.000 0.163 0.000 1.343 47 F CB 0.733 39.712 39.000 -0.036 0.000 1.040 47 F HN 0.197 nan 8.300 nan 0.000 0.498 48 V N 2.710 122.779 119.914 0.258 0.000 2.487 48 V HA 0.252 4.372 4.120 -0.000 0.000 0.298 48 V C -0.279 175.907 176.094 0.155 0.000 1.028 48 V CA -1.302 61.093 62.300 0.158 0.000 0.860 48 V CB 1.661 33.629 31.823 0.240 0.000 0.991 48 V HN -0.114 nan 8.190 nan 0.000 0.427 49 K N 2.993 123.474 120.400 0.134 0.000 2.138 49 K HA 0.334 4.654 4.320 -0.000 0.000 0.251 49 K C 0.840 177.498 176.600 0.098 0.000 1.015 49 K CA -0.658 55.707 56.287 0.131 0.000 0.917 49 K CB 0.853 33.445 32.500 0.152 0.000 1.021 49 K HN 0.397 nan 8.250 nan 0.000 0.485 50 K N 1.416 121.862 120.400 0.076 0.000 2.152 50 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 50 K C 1.144 177.771 176.600 0.045 0.000 1.048 50 K CA 1.716 58.034 56.287 0.052 0.000 0.933 50 K CB -0.316 32.207 32.500 0.039 0.000 0.721 50 K HN 0.674 nan 8.250 nan 0.000 0.447 51 D N -0.833 119.599 120.400 0.054 0.000 2.336 51 D HA 0.031 4.671 4.640 -0.000 0.000 0.229 51 D C 1.103 177.440 176.300 0.062 0.000 1.061 51 D CA 0.777 54.806 54.000 0.048 0.000 0.875 51 D CB -0.069 40.757 40.800 0.043 0.000 0.904 51 D HN 0.268 nan 8.370 nan 0.000 0.525 52 G N -0.069 108.774 108.800 0.071 0.000 2.199 52 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.254 52 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.254 52 G C 0.145 175.098 174.900 0.088 0.000 0.982 52 G CA 0.323 45.460 45.100 0.062 0.000 0.632 52 G HN 0.758 nan 8.290 nan 0.000 0.529 53 H N 0.586 119.675 119.070 0.033 0.000 2.848 53 H HA 0.492 5.048 4.556 0.000 0.000 0.341 53 H C 0.666 176.012 175.328 0.029 0.000 1.060 53 H CA 0.332 56.402 56.048 0.037 0.000 1.444 53 H CB 0.266 30.037 29.762 0.014 0.000 1.446 53 H HN 0.287 nan 8.280 nan 0.000 0.583 54 C N 5.588 124.571 119.300 -0.528 0.000 2.499 54 C HA 0.066 4.526 4.460 -0.000 0.000 0.386 54 C C 1.076 175.763 174.990 -0.505 0.000 1.293 54 C CA -0.710 58.042 59.018 -0.442 0.000 1.884 54 C CB -0.789 26.726 27.740 -0.376 0.000 2.509 54 C HN 0.834 nan 8.230 nan 0.000 0.566 55 N N 2.284 120.832 118.700 -0.255 0.000 3.243 55 N HA 0.207 4.947 4.740 -0.000 0.000 0.310 55 N C -0.762 174.800 175.510 0.087 0.000 1.313 55 N CA 0.275 53.344 53.050 0.033 0.000 1.204 55 N CB -0.008 38.608 38.487 0.215 0.000 1.483 55 N HN 0.575 nan 8.380 nan 0.000 0.553 56 V N 0.886 120.763 119.914 -0.061 0.000 2.760 56 V HA 0.414 4.534 4.120 -0.000 0.000 0.309 56 V C -1.275 174.798 176.094 -0.036 0.000 1.077 56 V CA -0.766 61.562 62.300 0.046 0.000 0.910 56 V CB 2.077 33.860 31.823 -0.066 0.000 1.008 56 V HN 0.363 nan 8.190 nan 0.000 0.424 57 Q N 5.148 125.041 119.800 0.155 0.000 2.333 57 Q HA 0.477 4.817 4.340 -0.000 0.000 0.267 57 Q C -1.938 174.280 176.000 0.364 0.000 1.012 57 Q CA -0.657 55.184 55.803 0.064 0.000 0.824 57 Q CB 1.696 30.406 28.738 -0.047 0.000 1.290 57 Q HN 0.641 nan 8.270 nan 0.000 0.449 58 F N 4.670 124.694 119.950 0.124 0.000 2.404 58 F HA 0.470 4.997 4.527 -0.000 0.000 0.345 58 F C 0.529 176.433 175.800 0.174 0.000 1.110 58 F CA -1.298 56.825 58.000 0.205 0.000 1.130 58 F CB 0.689 39.811 39.000 0.204 0.000 1.129 58 F HN 0.479 nan 8.300 nan 0.000 0.500 59 I N -0.156 120.649 120.570 0.391 0.000 3.042 59 I HA 0.545 4.715 4.170 -0.000 0.000 0.310 59 I C -0.115 176.142 176.117 0.233 0.000 1.117 59 I CA -1.074 60.374 61.300 0.247 0.000 1.003 59 I CB 2.069 40.182 38.000 0.188 0.000 1.228 59 I HN 0.471 nan 8.210 nan 0.000 0.443 60 N N 1.560 120.352 118.700 0.154 0.000 2.735 60 N HA -0.164 4.576 4.740 -0.000 0.000 0.248 60 N C 0.702 176.288 175.510 0.127 0.000 1.083 60 N CA 1.166 54.295 53.050 0.130 0.000 0.703 60 N CB -1.265 37.301 38.487 0.133 0.000 1.005 60 N HN 0.794 nan 8.380 nan 0.000 0.550 61 V N -1.747 118.209 119.914 0.070 0.000 3.129 61 V HA 0.306 4.426 4.120 -0.000 0.000 0.259 61 V C 1.485 177.541 176.094 -0.064 0.000 1.116 61 V CA 2.141 64.394 62.300 -0.078 0.000 1.127 61 V CB -0.301 31.388 31.823 -0.225 0.000 0.742 61 V HN 0.877 nan 8.190 nan 0.000 0.474 62 G N 1.418 110.212 108.800 -0.009 0.000 2.525 62 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.248 62 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.248 62 G C -0.097 174.792 174.900 -0.019 0.000 1.238 62 G CA 0.218 45.314 45.100 -0.006 0.000 0.926 62 G HN 1.286 nan 8.290 nan 0.000 0.574 63 E N 1.265 121.454 120.200 -0.018 0.000 2.392 63 E HA 0.464 4.814 4.350 -0.000 0.000 0.259 63 E C 1.018 177.599 176.600 -0.032 0.000 1.108 63 E CA 0.012 56.401 56.400 -0.019 0.000 0.916 63 E CB 0.469 30.162 29.700 -0.012 0.000 0.989 63 E HN 0.831 nan 8.360 nan 0.000 0.432 190 N N 1.079 119.742 118.700 -0.061 0.000 2.336 190 N HA 0.327 5.067 4.740 -0.000 0.000 0.189 190 N C 1.024 176.443 175.510 -0.151 0.000 1.113 190 N CA 1.068 54.059 53.050 -0.099 0.000 0.858 190 N CB 0.337 38.762 38.487 -0.104 0.000 0.970 190 N HN 1.107 nan 8.380 nan 0.000 0.471 191 E N 0.787 120.918 120.200 -0.115 0.000 1.979 191 E HA 0.451 4.801 4.350 -0.000 0.000 0.285 191 E C 0.469 177.010 176.600 -0.099 0.000 1.188 191 E CA -0.064 56.264 56.400 -0.121 0.000 1.214 191 E CB -1.085 28.567 29.700 -0.079 0.000 1.210 191 E HN 0.795 nan 8.360 nan 0.000 0.477 192 T N -2.781 111.697 114.554 -0.126 0.000 2.696 192 T HA 0.662 5.012 4.350 -0.000 0.000 0.291 192 T C -0.007 174.617 174.700 -0.126 0.000 1.095 192 T CA -0.820 61.224 62.100 -0.093 0.000 1.026 192 T CB 0.424 69.255 68.868 -0.061 0.000 1.390 192 T HN 0.284 nan 8.240 nan 0.000 0.513 193 L N 0.898 122.065 121.223 -0.093 0.000 2.426 193 L HA 0.683 5.023 4.340 -0.000 0.000 0.271 193 L C -0.591 176.205 176.870 -0.124 0.000 1.169 193 L CA -0.656 54.111 54.840 -0.123 0.000 0.836 193 L CB 0.971 42.976 42.059 -0.091 0.000 1.112 193 L HN 0.443 nan 8.230 nan 0.000 0.465 194 V N 2.757 122.558 119.914 -0.187 0.000 2.932 194 V HA 0.430 4.550 4.120 -0.000 0.000 0.307 194 V C -0.860 175.227 176.094 -0.011 0.000 1.147 194 V CA -0.564 61.690 62.300 -0.076 0.000 0.951 194 V CB 2.422 34.123 31.823 -0.203 0.000 1.031 194 V HN 0.387 nan 8.190 nan 0.000 0.426 195 F N 1.715 121.854 119.950 0.314 0.000 2.458 195 F HA 0.555 5.082 4.527 -0.000 0.000 0.330 195 F C 0.943 177.108 175.800 0.608 0.000 1.082 195 F CA -0.439 57.818 58.000 0.427 0.000 0.995 195 F CB 2.112 41.270 39.000 0.263 0.000 1.170 195 F HN 0.570 nan 8.300 nan 0.000 0.478 196 S N 1.215 117.311 115.700 0.659 0.000 2.568 196 S HA -0.042 4.428 4.470 -0.000 0.000 0.282 196 S C 1.191 176.266 174.600 0.790 0.000 1.338 196 S CA -0.419 58.119 58.200 0.563 0.000 1.045 196 S CB 0.409 63.632 63.200 0.038 0.000 0.873 196 S HN 0.851 nan 8.310 nan 0.000 0.516 197 H N 2.888 122.400 119.070 0.736 0.000 2.387 197 H HA -0.072 4.484 4.556 0.000 0.000 0.299 197 H C 0.075 175.674 175.328 0.452 0.000 1.099 197 H CA 1.783 58.055 56.048 0.375 0.000 1.315 197 H CB 0.052 29.860 29.762 0.075 0.000 1.380 197 H HN 0.724 nan 8.280 nan 0.000 0.513 198 N N -0.962 118.011 118.700 0.455 0.000 2.404 198 N HA 0.481 5.221 4.740 -0.000 0.000 0.297 198 N C -1.088 174.412 175.510 -0.016 0.000 1.163 198 N CA -0.200 52.981 53.050 0.217 0.000 0.864 198 N CB 2.152 40.708 38.487 0.116 0.000 1.247 198 N HN 0.247 nan 8.380 nan 0.000 0.510 199 A N 0.229 122.759 122.820 -0.483 0.000 2.269 199 A HA 0.800 5.120 4.320 -0.000 0.000 0.327 199 A C -0.431 177.026 177.584 -0.212 0.000 1.112 199 A CA -0.534 51.239 52.037 -0.440 0.000 0.865 199 A CB 0.544 19.073 19.000 -0.784 0.000 1.227 199 A HN 0.535 nan 8.150 nan 0.000 0.498 200 V N -1.835 117.985 119.914 -0.158 0.000 3.040 200 V HA 0.816 4.936 4.120 -0.000 0.000 0.312 200 V C -0.769 175.217 176.094 -0.181 0.000 1.115 200 V CA -0.761 61.402 62.300 -0.229 0.000 0.998 200 V CB 1.644 33.218 31.823 -0.414 0.000 1.042 200 V HN 0.726 nan 8.190 nan 0.000 0.433 201 I N 2.372 122.781 120.570 -0.269 0.000 2.418 201 I HA 0.887 5.057 4.170 -0.000 0.000 0.287 201 I C 0.061 175.876 176.117 -0.504 0.000 1.008 201 I CA -0.384 60.657 61.300 -0.433 0.000 1.104 201 I CB 1.661 39.229 38.000 -0.721 0.000 1.264 201 I HN 1.180 nan 8.210 nan 0.000 0.438 202 A N 6.903 129.497 122.820 -0.377 0.000 2.610 202 A HA 0.765 5.085 4.320 -0.000 0.000 0.291 202 A C -0.994 176.465 177.584 -0.209 0.000 1.086 202 A CA -0.769 51.093 52.037 -0.291 0.000 0.677 202 A CB 1.778 20.648 19.000 -0.217 0.000 1.278 202 A HN 0.486 nan 8.150 nan 0.000 0.414 203 M N 1.054 120.568 119.600 -0.143 0.000 2.217 203 M HA 0.398 4.878 4.480 -0.000 0.000 0.354 203 M C 0.199 176.450 176.300 -0.080 0.000 1.225 203 M CA 0.459 55.703 55.300 -0.093 0.000 1.137 203 M CB 0.296 32.864 32.600 -0.052 0.000 1.576 203 M HN 0.724 nan 8.290 nan 0.000 0.461 204 R N 2.458 122.913 120.500 -0.074 0.000 2.515 204 R HA 0.192 4.532 4.340 -0.000 0.000 0.291 204 R C -1.064 175.204 176.300 -0.054 0.000 1.046 204 R CA -0.210 55.852 56.100 -0.063 0.000 0.914 204 R CB 0.971 31.226 30.300 -0.074 0.000 1.191 204 R HN 0.794 nan 8.270 nan 0.000 0.435 205 D N 3.645 124.019 120.400 -0.043 0.000 2.689 205 D HA -0.182 4.458 4.640 -0.000 0.000 0.237 205 D C 0.590 176.869 176.300 -0.035 0.000 1.148 205 D CA 1.912 55.890 54.000 -0.037 0.000 0.656 205 D CB -0.897 39.879 40.800 -0.040 0.000 1.050 205 D HN 1.111 nan 8.370 nan 0.000 0.426 206 G N -0.345 108.436 108.800 -0.031 0.000 2.153 206 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.252 206 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.252 206 G C 0.179 175.061 174.900 -0.029 0.000 0.994 206 G CA 0.923 46.008 45.100 -0.026 0.000 0.698 206 G HN 0.498 nan 8.290 nan 0.000 0.521 207 K N -0.806 119.570 120.400 -0.040 0.000 2.378 207 K HA 0.643 4.963 4.320 -0.000 0.000 0.252 207 K C -0.369 176.195 176.600 -0.061 0.000 0.931 207 K CA -1.085 55.176 56.287 -0.044 0.000 0.794 207 K CB 2.291 34.758 32.500 -0.055 0.000 1.181 207 K HN 0.092 nan 8.250 nan 0.000 0.425 208 L N 3.047 124.237 121.223 -0.054 0.000 2.360 208 L HA 0.252 4.592 4.340 -0.000 0.000 0.276 208 L C -1.179 175.622 176.870 -0.116 0.000 1.121 208 L CA 0.297 55.080 54.840 -0.096 0.000 0.845 208 L CB 0.275 42.295 42.059 -0.066 0.000 1.143 208 L HN 0.692 nan 8.230 nan 0.000 0.452 209 C N 4.845 124.056 119.300 -0.149 0.000 2.626 209 C HA 0.504 4.964 4.460 -0.000 0.000 0.310 209 C C -0.368 174.568 174.990 -0.090 0.000 1.191 209 C CA -1.167 57.782 59.018 -0.115 0.000 1.517 209 C CB 1.456 29.130 27.740 -0.109 0.000 2.102 209 C HN 0.761 nan 8.230 nan 0.000 0.479 210 L N 3.897 125.145 121.223 0.043 0.000 2.276 210 L HA 0.697 5.037 4.340 -0.000 0.000 0.286 210 L C -0.409 176.569 176.870 0.180 0.000 1.061 210 L CA 0.574 55.505 54.840 0.152 0.000 0.807 210 L CB 0.142 42.405 42.059 0.340 0.000 1.177 210 L HN 0.711 nan 8.230 nan 0.000 0.429 211 M N 4.978 124.666 119.600 0.147 0.000 2.572 211 M HA 0.586 5.066 4.480 -0.000 0.000 0.299 211 M C -1.566 174.938 176.300 0.340 0.000 1.205 211 M CA -0.448 54.901 55.300 0.081 0.000 0.876 211 M CB 2.165 34.777 32.600 0.020 0.000 1.728 211 M HN 0.739 nan 8.290 nan 0.000 0.458 212 W N -0.074 121.289 121.300 0.105 0.000 3.074 212 W HA 0.784 5.444 4.660 -0.000 0.000 0.332 212 W C -1.824 174.654 176.519 -0.067 0.000 1.253 212 W CA -0.932 56.458 57.345 0.075 0.000 1.180 212 W CB 1.023 30.513 29.460 0.050 0.000 1.445 212 W HN 0.693 nan 8.180 nan 0.000 0.573 213 R N 1.907 122.339 120.500 -0.113 0.000 2.589 213 R HA 0.799 5.139 4.340 -0.000 0.000 0.293 213 R C -2.006 174.286 176.300 -0.014 0.000 0.963 213 R CA -0.779 55.067 56.100 -0.423 0.000 0.905 213 R CB 2.299 31.905 30.300 -1.157 0.000 1.144 213 R HN 0.700 nan 8.270 nan 0.000 0.459 214 V N 2.984 122.875 119.914 -0.037 0.000 2.823 214 V HA 0.887 5.007 4.120 -0.000 0.000 0.312 214 V C -0.659 175.475 176.094 0.067 0.000 1.072 214 V CA -0.201 62.065 62.300 -0.058 0.000 0.937 214 V CB 1.996 33.643 31.823 -0.293 0.000 1.013 214 V HN 0.982 nan 8.190 nan 0.000 0.430 215 G N 2.824 111.660 108.800 0.061 0.000 2.672 215 G HA2 0.457 4.417 3.960 -0.000 0.000 0.292 215 G HA3 0.457 4.417 3.960 -0.000 0.000 0.292 215 G C -1.734 173.096 174.900 -0.116 0.000 1.375 215 G CA -0.761 44.352 45.100 0.021 0.000 0.890 215 G HN 0.689 nan 8.290 nan 0.000 0.476 216 N N 0.210 118.860 118.700 -0.083 0.000 2.443 216 N HA 0.401 5.141 4.740 -0.000 0.000 0.269 216 N C 0.150 175.588 175.510 -0.120 0.000 0.985 216 N CA -0.713 52.284 53.050 -0.088 0.000 0.921 216 N CB 1.639 40.115 38.487 -0.018 0.000 1.195 216 N HN 0.159 nan 8.380 nan 0.000 0.492 217 L N 1.872 122.946 121.223 -0.247 0.000 2.640 217 L HA 0.285 4.625 4.340 -0.000 0.000 0.230 217 L C 1.149 177.977 176.870 -0.070 0.000 1.123 217 L CA 0.258 54.904 54.840 -0.323 0.000 0.900 217 L CB -0.387 41.299 42.059 -0.623 0.000 1.146 217 L HN 0.530 nan 8.230 nan 0.000 0.484 218 Q N -0.019 119.756 119.800 -0.040 0.000 2.526 218 Q HA 0.090 4.430 4.340 -0.000 0.000 0.207 218 Q C 0.593 176.585 176.000 -0.013 0.000 1.078 218 Q CA -0.087 55.701 55.803 -0.026 0.000 1.041 218 Q CB 0.586 29.303 28.738 -0.034 0.000 1.228 218 Q HN 0.163 nan 8.270 nan 0.000 0.603 219 K N -0.219 120.156 120.400 -0.042 0.000 2.361 219 K HA 0.096 4.416 4.320 -0.000 0.000 0.196 219 K C 0.586 177.135 176.600 -0.085 0.000 1.039 219 K CA 0.135 56.377 56.287 -0.075 0.000 1.001 219 K CB 0.465 32.935 32.500 -0.051 0.000 0.795 219 K HN 0.179 nan 8.250 nan 0.000 0.495 220 S N 1.073 116.743 115.700 -0.051 0.000 2.462 220 S HA 0.143 4.613 4.470 -0.000 0.000 0.294 220 S C -0.509 174.079 174.600 -0.020 0.000 1.144 220 S CA -0.768 57.426 58.200 -0.010 0.000 1.088 220 S CB 0.380 63.592 63.200 0.019 0.000 1.009 220 S HN 0.158 nan 8.310 nan 0.000 0.484 221 H N 2.808 121.888 119.070 0.016 0.000 2.815 221 H HA 0.116 4.672 4.556 0.000 0.000 0.350 221 H C -0.174 175.176 175.328 0.038 0.000 1.080 221 H CA 0.109 56.173 56.048 0.027 0.000 1.433 221 H CB 0.716 30.503 29.762 0.043 0.000 1.432 221 H HN 0.353 nan 8.280 nan 0.000 0.592 222 L N 4.717 126.035 121.223 0.160 0.000 2.255 222 L HA 0.157 4.497 4.340 -0.000 0.000 0.289 222 L C -0.531 176.429 176.870 0.150 0.000 1.046 222 L CA -0.243 54.669 54.840 0.120 0.000 0.816 222 L CB 0.521 42.623 42.059 0.072 0.000 1.197 222 L HN 0.255 nan 8.230 nan 0.000 0.427 223 V N 5.049 125.045 119.914 0.136 0.000 2.686 223 V HA 0.218 4.338 4.120 -0.000 0.000 0.295 223 V C 0.641 176.817 176.094 0.138 0.000 1.057 223 V CA -0.548 61.832 62.300 0.133 0.000 1.012 223 V CB 1.148 33.029 31.823 0.097 0.000 1.006 223 V HN 0.875 nan 8.190 nan 0.000 0.477 224 E N 0.886 121.170 120.200 0.141 0.000 2.269 224 E HA -0.235 4.115 4.350 -0.000 0.000 0.223 224 E C 0.174 176.919 176.600 0.241 0.000 1.244 224 E CA 0.394 56.884 56.400 0.150 0.000 0.713 224 E CB -0.646 29.121 29.700 0.111 0.000 1.178 224 E HN 0.878 nan 8.360 nan 0.000 0.370 225 A N 1.335 124.292 122.820 0.228 0.000 2.316 225 A HA 0.640 4.960 4.320 -0.000 0.000 0.284 225 A C -0.097 177.665 177.584 0.297 0.000 1.115 225 A CA 0.231 52.401 52.037 0.222 0.000 0.812 225 A CB 0.402 19.482 19.000 0.132 0.000 1.064 225 A HN 0.493 nan 8.150 nan 0.000 0.489 226 H N -2.142 116.998 119.070 0.117 0.000 3.014 226 H HA 0.673 5.229 4.556 0.000 0.000 0.337 226 H C -0.971 174.454 175.328 0.163 0.000 1.320 226 H CA -0.816 55.312 56.048 0.133 0.000 1.128 226 H CB 1.073 30.918 29.762 0.139 0.000 1.862 226 H HN 0.798 nan 8.280 nan 0.000 0.536 227 V N -0.739 119.282 119.914 0.178 0.000 2.864 227 V HA 0.818 4.938 4.120 -0.000 0.000 0.314 227 V C -0.259 175.985 176.094 0.250 0.000 1.073 227 V CA -0.983 61.438 62.300 0.202 0.000 0.956 227 V CB 2.001 33.993 31.823 0.282 0.000 1.023 227 V HN 0.953 nan 8.190 nan 0.000 0.435 228 R N 1.012 121.658 120.500 0.243 0.000 2.817 228 R HA 0.945 5.285 4.340 -0.000 0.000 0.268 228 R C -1.074 175.340 176.300 0.191 0.000 1.027 228 R CA -0.439 55.783 56.100 0.204 0.000 0.928 228 R CB 2.458 32.828 30.300 0.117 0.000 1.228 228 R HN 1.213 nan 8.270 nan 0.000 0.469 229 A N 1.025 123.913 122.820 0.114 0.000 2.594 229 A HA 0.565 4.885 4.320 -0.000 0.000 0.295 229 A C -1.741 175.798 177.584 -0.075 0.000 1.071 229 A CA -0.669 51.347 52.037 -0.034 0.000 0.685 229 A CB 2.320 21.265 19.000 -0.093 0.000 1.285 229 A HN 0.564 nan 8.150 nan 0.000 0.405 230 Q N 0.246 119.965 119.800 -0.135 0.000 2.315 230 Q HA 0.482 4.822 4.340 -0.000 0.000 0.273 230 Q C -1.574 174.346 176.000 -0.133 0.000 1.053 230 Q CA -0.654 55.079 55.803 -0.117 0.000 0.817 230 Q CB 2.910 31.592 28.738 -0.094 0.000 1.326 230 Q HN 0.734 nan 8.270 nan 0.000 0.423 231 L N 3.402 124.545 121.223 -0.133 0.000 2.290 231 L HA 0.436 4.776 4.340 -0.000 0.000 0.284 231 L C -1.389 175.436 176.870 -0.074 0.000 1.078 231 L CA -0.290 54.476 54.840 -0.124 0.000 0.815 231 L CB 0.441 42.370 42.059 -0.217 0.000 1.162 231 L HN 0.497 nan 8.230 nan 0.000 0.435 232 L N 6.365 127.573 121.223 -0.024 0.000 2.282 232 L HA 0.595 4.935 4.340 -0.000 0.000 0.288 232 L C -0.519 176.368 176.870 0.029 0.000 1.033 232 L CA -0.653 54.179 54.840 -0.012 0.000 0.807 232 L CB 1.235 43.284 42.059 -0.016 0.000 1.209 232 L HN 0.671 nan 8.230 nan 0.000 0.423 233 K N 0.865 121.273 120.400 0.012 0.000 2.579 233 K HA 0.549 4.869 4.320 -0.000 0.000 0.284 233 K C -1.166 175.444 176.600 0.017 0.000 0.990 233 K CA -0.836 55.474 56.287 0.038 0.000 0.880 233 K CB 1.415 33.946 32.500 0.052 0.000 1.488 233 K HN 0.255 nan 8.250 nan 0.000 0.425 234 S N 0.185 115.912 115.700 0.045 0.000 2.614 234 S HA 0.409 4.879 4.470 -0.000 0.000 0.265 234 S C -0.576 174.056 174.600 0.052 0.000 1.303 234 S CA -0.673 57.557 58.200 0.050 0.000 1.000 234 S CB 0.543 63.842 63.200 0.165 0.000 0.935 234 S HN 0.535 nan 8.310 nan 0.000 0.551 235 R N 0.785 121.309 120.500 0.041 0.000 2.604 235 R HA 0.413 4.753 4.340 -0.000 0.000 0.270 235 R C -1.978 174.364 176.300 0.070 0.000 1.052 235 R CA -0.529 55.596 56.100 0.041 0.000 0.902 235 R CB 0.660 30.959 30.300 -0.002 0.000 1.233 235 R HN 0.450 nan 8.270 nan 0.000 0.455 236 I N 3.440 124.059 120.570 0.082 0.000 2.354 236 I HA 0.218 4.388 4.170 -0.000 0.000 0.292 236 I C 0.975 177.120 176.117 0.047 0.000 0.989 236 I CA -0.475 60.877 61.300 0.087 0.000 1.188 236 I CB 1.209 39.262 38.000 0.089 0.000 1.342 236 I HN 0.752 nan 8.210 nan 0.000 0.457 237 T N 1.459 116.035 114.554 0.036 0.000 2.828 237 T HA 0.111 4.461 4.350 -0.000 0.000 0.290 237 T C 1.405 176.119 174.700 0.024 0.000 1.019 237 T CA 0.012 62.125 62.100 0.021 0.000 1.031 237 T CB 0.894 69.769 68.868 0.012 0.000 1.001 237 T HN 0.677 nan 8.240 nan 0.000 0.531 238 S N 0.137 115.848 115.700 0.018 0.000 2.440 238 S HA -0.137 4.333 4.470 -0.000 0.000 0.238 238 S C 1.356 175.967 174.600 0.017 0.000 1.010 238 S CA 1.055 59.265 58.200 0.017 0.000 0.972 238 S CB -0.692 62.516 63.200 0.014 0.000 0.774 238 S HN 0.813 nan 8.310 nan 0.000 0.501 239 E N 0.971 121.181 120.200 0.017 0.000 2.502 239 E HA 0.331 4.681 4.350 -0.000 0.000 0.194 239 E C 1.390 178.004 176.600 0.022 0.000 1.062 239 E CA 0.556 56.966 56.400 0.017 0.000 0.867 239 E CB -0.356 29.352 29.700 0.014 0.000 0.888 239 E HN 0.687 nan 8.360 nan 0.000 0.510 240 G N 1.073 109.890 108.800 0.029 0.000 2.157 240 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.239 240 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.239 240 G C 0.003 174.938 174.900 0.057 0.000 0.982 240 G CA 0.106 45.230 45.100 0.039 0.000 0.650 240 G HN 0.334 nan 8.290 nan 0.000 0.527 241 E N 0.180 120.412 120.200 0.053 0.000 2.290 241 E HA 0.426 4.776 4.350 -0.000 0.000 0.277 241 E C -0.382 176.278 176.600 0.101 0.000 1.035 241 E CA -0.974 55.464 56.400 0.063 0.000 0.873 241 E CB 0.273 29.989 29.700 0.026 0.000 1.029 241 E HN 0.325 nan 8.360 nan 0.000 0.419 242 Y N 5.892 126.192 120.300 -0.000 0.000 2.365 242 Y HA 0.324 4.874 4.550 0.000 0.000 0.340 242 Y C -0.863 175.036 175.900 -0.002 0.000 1.016 242 Y CA -0.672 57.428 58.100 -0.000 0.000 1.196 242 Y CB 0.390 38.850 38.460 -0.000 0.000 1.167 242 Y HN 0.410 nan 8.280 nan 0.000 0.509 243 I N 10.380 130.659 120.570 -0.485 0.000 2.359 243 I HA 0.254 4.424 4.170 -0.000 0.000 0.284 243 I C -1.818 173.890 176.117 -0.683 0.000 1.018 243 I CA -2.079 58.930 61.300 -0.485 0.000 1.173 243 I CB 1.680 39.555 38.000 -0.208 0.000 1.326 243 I HN 0.547 nan 8.210 nan 0.000 0.462 244 P HA -0.120 nan 4.420 nan 0.000 0.215 244 P C -0.084 177.102 177.300 -0.188 0.000 1.153 244 P CA 1.037 63.838 63.100 -0.498 0.000 0.853 244 P CB 0.284 31.812 31.700 -0.287 0.000 0.788 245 L N -0.668 120.455 121.223 -0.167 0.000 2.457 245 L HA 0.469 4.809 4.340 -0.000 0.000 0.266 245 L C -1.483 175.334 176.870 -0.089 0.000 0.979 245 L CA -0.875 53.910 54.840 -0.092 0.000 0.857 245 L CB 1.309 43.328 42.059 -0.067 0.000 1.213 245 L HN -0.348 nan 8.230 nan 0.000 0.418 246 D N 3.104 123.462 120.400 -0.071 0.000 2.233 246 D HA 0.380 5.020 4.640 -0.000 0.000 0.240 246 D C -0.891 175.376 176.300 -0.055 0.000 1.074 246 D CA 0.172 54.135 54.000 -0.062 0.000 0.838 246 D CB 1.262 42.031 40.800 -0.052 0.000 1.124 246 D HN 0.563 nan 8.370 nan 0.000 0.475 247 Q N 3.099 122.864 119.800 -0.057 0.000 2.456 247 Q HA 0.406 4.746 4.340 -0.000 0.000 0.252 247 Q C -0.561 175.401 176.000 -0.063 0.000 1.042 247 Q CA -0.499 55.269 55.803 -0.060 0.000 0.766 247 Q CB 1.418 30.121 28.738 -0.058 0.000 1.196 247 Q HN 0.439 nan 8.270 nan 0.000 0.504 248 I N 2.214 122.742 120.570 -0.069 0.000 2.304 248 I HA 0.123 4.293 4.170 -0.000 0.000 0.291 248 I C 0.091 176.161 176.117 -0.079 0.000 1.018 248 I CA -0.500 60.758 61.300 -0.070 0.000 1.260 248 I CB 0.890 38.845 38.000 -0.074 0.000 1.390 248 I HN 0.324 nan 8.210 nan 0.000 0.475 249 D N 7.320 127.681 120.400 -0.065 0.000 2.424 249 D HA 0.241 4.881 4.640 -0.000 0.000 0.244 249 D C -0.087 176.176 176.300 -0.061 0.000 1.134 249 D CA 0.497 54.461 54.000 -0.060 0.000 0.881 249 D CB 1.530 42.296 40.800 -0.057 0.000 1.191 249 D HN 0.320 nan 8.370 nan 0.000 0.445 250 I N 2.573 123.099 120.570 -0.073 0.000 2.362 250 I HA 0.023 4.193 4.170 -0.000 0.000 0.289 250 I C 0.358 176.490 176.117 0.024 0.000 0.994 250 I CA -0.757 60.452 61.300 -0.153 0.000 1.158 250 I CB 1.225 39.042 38.000 -0.305 0.000 1.315 250 I HN 0.139 nan 8.210 nan 0.000 0.451 251 N N 6.490 125.289 118.700 0.165 0.000 2.431 251 N HA 0.098 4.838 4.740 -0.000 0.000 0.265 251 N C 0.119 175.831 175.510 0.338 0.000 1.184 251 N CA -0.133 53.068 53.050 0.252 0.000 0.943 251 N CB 1.037 39.664 38.487 0.233 0.000 1.080 251 N HN 0.410 nan 8.380 nan 0.000 0.477 252 V N 1.151 121.217 119.914 0.253 0.000 2.988 252 V HA 0.594 4.714 4.120 -0.000 0.000 0.356 252 V C 1.071 177.255 176.094 0.150 0.000 1.380 252 V CA 0.043 62.464 62.300 0.201 0.000 1.184 252 V CB -0.120 31.832 31.823 0.216 0.000 1.204 252 V HN 0.712 nan 8.190 nan 0.000 0.530 253 G N 0.129 109.023 108.800 0.156 0.000 2.175 253 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.182 253 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.182 253 G C 0.321 175.296 174.900 0.124 0.000 1.003 253 G CA 0.214 45.378 45.100 0.107 0.000 0.666 253 G HN 0.564 nan 8.290 nan 0.000 0.506 254 F N 2.038 122.026 119.950 0.064 0.000 2.085 254 F HA -0.165 4.361 4.527 -0.000 0.000 0.299 254 F C 2.066 177.884 175.800 0.031 0.000 1.096 254 F CA 2.740 60.772 58.000 0.053 0.000 1.227 254 F CB 0.052 39.086 39.000 0.057 0.000 0.983 254 F HN 0.221 nan 8.300 nan 0.000 0.482 255 D N -0.862 119.555 120.400 0.029 0.000 2.269 255 D HA -0.084 4.556 4.640 -0.000 0.000 0.208 255 D C 2.211 178.433 176.300 -0.130 0.000 0.963 255 D CA 1.457 55.421 54.000 -0.060 0.000 0.864 255 D CB -0.190 40.656 40.800 0.077 0.000 0.936 255 D HN 0.457 nan 8.370 nan 0.000 0.505 256 S N -1.609 114.030 115.700 -0.101 0.000 2.559 256 S HA 0.360 4.830 4.470 -0.000 0.000 0.226 256 S C 1.593 176.126 174.600 -0.112 0.000 1.000 256 S CA 0.464 58.610 58.200 -0.089 0.000 0.948 256 S CB 1.099 64.271 63.200 -0.046 0.000 0.870 256 S HN 0.198 nan 8.310 nan 0.000 0.497 257 G N 2.588 111.293 108.800 -0.158 0.000 2.141 257 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.242 257 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.242 257 G C 0.528 175.400 174.900 -0.046 0.000 0.982 257 G CA 0.274 45.291 45.100 -0.139 0.000 0.662 257 G HN 1.069 nan 8.290 nan 0.000 0.527 258 I N -1.328 119.231 120.570 -0.017 0.000 3.684 258 I HA 0.193 4.363 4.170 -0.000 0.000 0.304 258 I C 1.835 177.982 176.117 0.051 0.000 1.278 258 I CA 0.857 62.164 61.300 0.011 0.000 1.272 258 I CB -0.126 37.872 38.000 -0.003 0.000 1.029 258 I HN 0.122 nan 8.210 nan 0.000 0.458 259 D N 1.962 122.417 120.400 0.090 0.000 2.312 259 D HA -0.154 4.486 4.640 -0.000 0.000 0.211 259 D C 0.689 177.101 176.300 0.186 0.000 0.964 259 D CA 0.345 54.444 54.000 0.164 0.000 0.877 259 D CB -0.195 40.761 40.800 0.260 0.000 0.924 259 D HN 0.466 nan 8.370 nan 0.000 0.515 260 R N 0.979 121.561 120.500 0.137 0.000 2.298 260 R HA 0.495 4.835 4.340 -0.000 0.000 0.310 260 R C 0.310 176.688 176.300 0.129 0.000 1.068 260 R CA -0.325 55.864 56.100 0.149 0.000 0.957 260 R CB 1.105 31.454 30.300 0.082 0.000 1.003 260 R HN 0.276 nan 8.270 nan 0.000 0.454 261 I N -0.899 119.764 120.570 0.155 0.000 2.740 261 I HA 0.506 4.676 4.170 -0.000 0.000 0.303 261 I C -0.935 175.314 176.117 0.220 0.000 1.044 261 I CA -1.164 60.222 61.300 0.143 0.000 1.064 261 I CB 1.837 39.890 38.000 0.088 0.000 1.249 261 I HN 0.392 nan 8.210 nan 0.000 0.433 262 F N 6.870 126.852 119.950 0.053 0.000 2.293 262 F HA 0.557 5.085 4.527 0.000 0.000 0.370 262 F C -1.239 174.621 175.800 0.101 0.000 1.090 262 F CA -1.269 56.777 58.000 0.076 0.000 1.133 262 F CB 1.197 40.237 39.000 0.066 0.000 1.360 262 F HN 0.490 nan 8.300 nan 0.000 0.489 263 L N 8.051 129.197 121.223 -0.128 0.000 2.259 263 L HA 0.437 4.777 4.340 -0.000 0.000 0.288 263 L C -0.606 176.134 176.870 -0.217 0.000 1.051 263 L CA 0.174 54.931 54.840 -0.138 0.000 0.824 263 L CB 0.617 42.662 42.059 -0.024 0.000 1.206 263 L HN 0.575 nan 8.230 nan 0.000 0.429 264 V N 2.199 121.971 119.914 -0.237 0.000 3.204 264 V HA 0.317 4.437 4.120 -0.000 0.000 0.218 264 V C 0.906 177.073 176.094 0.122 0.000 1.159 264 V CA 0.785 63.033 62.300 -0.087 0.000 1.282 264 V CB 0.084 31.855 31.823 -0.086 0.000 1.225 264 V HN 0.793 nan 8.190 nan 0.000 0.509 265 S N 1.303 117.109 115.700 0.177 0.000 2.632 265 S HA 0.478 4.948 4.470 -0.000 0.000 0.271 265 S C -2.764 171.825 174.600 -0.018 0.000 1.260 265 S CA -1.229 57.038 58.200 0.111 0.000 1.010 265 S CB 0.681 63.986 63.200 0.175 0.000 0.965 265 S HN 0.229 nan 8.310 nan 0.000 0.534 266 P HA 0.235 nan 4.420 nan 0.000 0.265 266 P C -0.884 176.349 177.300 -0.113 0.000 1.193 266 P CA 0.214 63.291 63.100 -0.038 0.000 0.765 266 P CB 0.188 31.912 31.700 0.041 0.000 0.823 267 I N 1.884 122.381 120.570 -0.121 0.000 2.441 267 I HA 0.222 4.392 4.170 -0.000 0.000 0.295 267 I C 0.264 176.246 176.117 -0.226 0.000 0.994 267 I CA -0.470 60.737 61.300 -0.156 0.000 1.144 267 I CB 1.891 39.824 38.000 -0.113 0.000 1.314 267 I HN 0.136 nan 8.210 nan 0.000 0.445 268 T N 6.460 120.867 114.554 -0.245 0.000 2.738 268 T HA 0.405 4.755 4.350 -0.000 0.000 0.298 268 T C 0.157 174.669 174.700 -0.314 0.000 0.962 268 T CA -0.386 61.537 62.100 -0.294 0.000 0.972 268 T CB 0.190 68.939 68.868 -0.199 0.000 0.928 268 T HN 0.150 nan 8.240 nan 0.000 0.474 269 I N 3.958 124.225 120.570 -0.505 0.000 2.519 269 I HA 0.267 4.437 4.170 -0.000 0.000 0.287 269 I C 0.215 175.909 176.117 -0.705 0.000 1.047 269 I CA -0.508 60.397 61.300 -0.658 0.000 1.381 269 I CB 0.936 38.313 38.000 -1.038 0.000 1.417 269 I HN 0.270 nan 8.210 nan 0.000 0.540 270 V N 5.987 125.636 119.914 -0.441 0.000 2.443 270 V HA 0.186 4.306 4.120 -0.000 0.000 0.293 270 V C -0.418 175.594 176.094 -0.136 0.000 1.021 270 V CA -0.727 61.410 62.300 -0.272 0.000 0.848 270 V CB 1.508 33.230 31.823 -0.168 0.000 0.998 270 V HN 0.716 nan 8.190 nan 0.000 0.424 271 H N 3.630 122.623 119.070 -0.129 0.000 2.690 271 H HA 0.345 4.901 4.556 -0.000 0.000 0.289 271 H C 0.117 175.452 175.328 0.013 0.000 1.089 271 H CA -0.178 55.886 56.048 0.028 0.000 1.299 271 H CB 0.740 30.625 29.762 0.206 0.000 1.405 271 H HN 0.734 nan 8.280 nan 0.000 0.463 272 E N 5.420 125.396 120.200 -0.372 0.000 2.351 272 E HA 0.045 4.395 4.350 -0.000 0.000 0.266 272 E C -0.231 176.025 176.600 -0.573 0.000 1.031 272 E CA -0.318 55.870 56.400 -0.354 0.000 0.911 272 E CB 0.459 30.037 29.700 -0.203 0.000 0.986 272 E HN 0.694 nan 8.360 nan 0.000 0.446 273 I N 6.136 126.519 120.570 -0.313 0.000 2.278 273 I HA 0.005 4.175 4.170 -0.000 0.000 0.300 273 I C 0.411 176.525 176.117 -0.005 0.000 1.174 273 I CA -0.334 60.885 61.300 -0.136 0.000 1.347 273 I CB -0.339 37.690 38.000 0.048 0.000 1.473 273 I HN 0.486 nan 8.210 nan 0.000 0.595 274 D N 3.771 124.109 120.400 -0.103 0.000 2.567 274 D HA 0.033 4.673 4.640 -0.000 0.000 0.275 274 D C 1.028 177.034 176.300 -0.490 0.000 1.195 274 D CA -0.636 53.272 54.000 -0.155 0.000 1.087 274 D CB 0.434 41.139 40.800 -0.158 0.000 1.165 274 D HN 0.413 nan 8.370 nan 0.000 0.609 275 E N -0.813 118.912 120.200 -0.792 0.000 2.209 275 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 275 E C 0.329 176.598 176.600 -0.552 0.000 0.993 275 E CA 1.247 56.940 56.400 -1.178 0.000 0.819 275 E CB -0.021 29.304 29.700 -0.624 0.000 0.745 275 E HN 0.351 nan 8.360 nan 0.000 0.477 276 D N 0.399 120.633 120.400 -0.277 0.000 2.339 276 D HA -0.004 4.636 4.640 -0.000 0.000 0.217 276 D C 0.280 176.573 176.300 -0.012 0.000 1.050 276 D CA 0.157 54.093 54.000 -0.106 0.000 0.856 276 D CB 0.417 41.183 40.800 -0.056 0.000 0.922 276 D HN -0.018 nan 8.370 nan 0.000 0.518 277 S N 1.485 117.195 115.700 0.017 0.000 2.548 277 S HA 0.141 4.611 4.470 -0.000 0.000 0.277 277 S C -1.605 173.077 174.600 0.137 0.000 1.315 277 S CA -1.286 57.023 58.200 0.183 0.000 1.050 277 S CB 1.568 64.950 63.200 0.304 0.000 0.918 277 S HN -0.198 nan 8.310 nan 0.000 0.497 278 P HA -0.018 nan 4.420 nan 0.000 0.223 278 P C 0.504 177.811 177.300 0.012 0.000 1.144 278 P CA 1.039 64.138 63.100 -0.001 0.000 0.783 278 P CB 0.009 31.644 31.700 -0.108 0.000 0.771 279 L N -3.746 117.533 121.223 0.095 0.000 2.667 279 L HA 0.140 4.480 4.340 -0.000 0.000 0.232 279 L C 1.990 178.984 176.870 0.207 0.000 1.138 279 L CA -0.203 54.707 54.840 0.116 0.000 0.921 279 L CB -0.581 41.563 42.059 0.142 0.000 1.180 279 L HN -0.118 nan 8.230 nan 0.000 0.487 280 Y N 1.711 122.055 120.300 0.073 0.000 2.151 280 Y HA -0.315 4.235 4.550 0.001 0.000 0.284 280 Y C 2.016 177.962 175.900 0.076 0.000 1.166 280 Y CA 1.864 60.004 58.100 0.067 0.000 1.163 280 Y CB -0.006 38.482 38.460 0.048 0.000 0.974 280 Y HN 0.203 nan 8.280 nan 0.000 0.511 281 D N -0.337 120.082 120.400 0.031 0.000 2.340 281 D HA 0.077 4.717 4.640 -0.000 0.000 0.220 281 D C -0.425 175.879 176.300 0.006 0.000 1.039 281 D CA 0.169 54.137 54.000 -0.055 0.000 0.866 281 D CB -0.196 40.607 40.800 0.005 0.000 0.913 281 D HN 0.165 nan 8.370 nan 0.000 0.523 282 L N 1.355 122.626 121.223 0.079 0.000 2.264 282 L HA 0.294 4.634 4.340 -0.000 0.000 0.289 282 L C 0.805 177.763 176.870 0.147 0.000 1.044 282 L CA -0.573 54.340 54.840 0.121 0.000 0.807 282 L CB 1.434 43.610 42.059 0.195 0.000 1.192 282 L HN -0.023 nan 8.230 nan 0.000 0.425 283 S N 2.529 118.223 115.700 -0.009 0.000 2.681 283 S HA 0.193 4.663 4.470 -0.000 0.000 0.270 283 S C 1.003 175.234 174.600 -0.615 0.000 1.209 283 S CA -0.613 57.446 58.200 -0.235 0.000 0.988 283 S CB 1.708 64.783 63.200 -0.209 0.000 1.006 283 S HN 0.714 nan 8.310 nan 0.000 0.558 284 K N 0.147 119.744 120.400 -1.338 0.000 2.074 284 K HA -0.245 4.075 4.320 -0.000 0.000 0.209 284 K C 2.311 178.614 176.600 -0.495 0.000 1.048 284 K CA 1.862 57.364 56.287 -1.308 0.000 0.926 284 K CB -0.381 31.240 32.500 -1.465 0.000 0.713 284 K HN 0.788 nan 8.250 nan 0.000 0.444 285 Q N 0.255 119.839 119.800 -0.359 0.000 2.124 285 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 285 Q C 1.331 177.261 176.000 -0.115 0.000 0.977 285 Q CA 1.850 57.540 55.803 -0.188 0.000 0.850 285 Q CB 0.121 28.772 28.738 -0.145 0.000 0.901 285 Q HN 0.365 nan 8.270 nan 0.000 0.429 286 D N 0.403 120.743 120.400 -0.099 0.000 2.117 286 D HA -0.154 4.486 4.640 -0.000 0.000 0.197 286 D C 1.871 178.197 176.300 0.043 0.000 0.987 286 D CA 0.938 54.934 54.000 -0.007 0.000 0.829 286 D CB -0.042 40.777 40.800 0.032 0.000 0.961 286 D HN 0.326 nan 8.370 nan 0.000 0.460 287 I N 1.593 122.194 120.570 0.051 0.000 2.286 287 I HA -0.189 3.981 4.170 -0.000 0.000 0.248 287 I C 1.737 177.843 176.117 -0.018 0.000 1.115 287 I CA 1.079 62.435 61.300 0.092 0.000 1.392 287 I CB -0.956 37.166 38.000 0.203 0.000 1.065 287 I HN -0.071 nan 8.210 nan 0.000 0.418 288 D N 1.276 121.651 120.400 -0.043 0.000 2.182 288 D HA -0.168 4.472 4.640 -0.000 0.000 0.201 288 D C 1.639 177.907 176.300 -0.053 0.000 0.986 288 D CA 1.126 55.093 54.000 -0.054 0.000 0.847 288 D CB -0.186 40.574 40.800 -0.067 0.000 0.942 288 D HN 0.366 nan 8.370 nan 0.000 0.467 289 N N -0.082 118.593 118.700 -0.041 0.000 2.325 289 N HA 0.113 4.853 4.740 -0.000 0.000 0.182 289 N C 0.336 175.828 175.510 -0.031 0.000 1.088 289 N CA 0.016 53.047 53.050 -0.031 0.000 0.879 289 N CB 0.401 38.877 38.487 -0.017 0.000 0.983 289 N HN 0.033 nan 8.380 nan 0.000 0.471 290 A N 1.062 123.855 122.820 -0.046 0.000 2.304 290 A HA 0.329 4.649 4.320 -0.000 0.000 0.271 290 A C 0.466 177.948 177.584 -0.169 0.000 1.091 290 A CA -0.256 51.751 52.037 -0.050 0.000 0.812 290 A CB 0.380 19.398 19.000 0.031 0.000 1.056 290 A HN 0.241 nan 8.150 nan 0.000 0.489 291 D N -0.560 119.768 120.400 -0.119 0.000 2.540 291 D HA 0.104 4.744 4.640 -0.000 0.000 0.229 291 D C 0.012 176.236 176.300 -0.126 0.000 1.250 291 D CA -0.349 53.566 54.000 -0.141 0.000 0.817 291 D CB -0.781 39.989 40.800 -0.049 0.000 1.060 291 D HN 0.338 nan 8.370 nan 0.000 0.508 292 F N 1.301 121.252 119.950 0.002 0.000 2.532 292 F HA 0.537 5.064 4.527 0.000 0.000 0.323 292 F C 0.375 176.163 175.800 -0.021 0.000 1.234 292 F CA -0.946 57.049 58.000 -0.008 0.000 1.323 292 F CB 0.319 39.317 39.000 -0.003 0.000 1.183 292 F HN -0.125 nan 8.300 nan 0.000 0.589 293 E N 1.011 121.377 120.200 0.277 0.000 2.272 293 E HA 0.520 4.870 4.350 -0.000 0.000 0.269 293 E C -1.697 174.996 176.600 0.155 0.000 0.877 293 E CA -0.800 55.678 56.400 0.130 0.000 0.755 293 E CB 1.595 31.303 29.700 0.012 0.000 1.192 293 E HN 0.744 nan 8.360 nan 0.000 0.422 294 I N 4.554 125.182 120.570 0.097 0.000 2.354 294 I HA 0.239 4.409 4.170 -0.000 0.000 0.286 294 I C -0.497 175.510 176.117 -0.184 0.000 1.007 294 I CA -0.906 60.378 61.300 -0.027 0.000 1.167 294 I CB 1.650 39.644 38.000 -0.011 0.000 1.320 294 I HN 0.317 nan 8.210 nan 0.000 0.458 295 V N 7.339 127.124 119.914 -0.214 0.000 2.546 295 V HA 0.299 4.419 4.120 -0.000 0.000 0.284 295 V C 0.127 175.988 176.094 -0.389 0.000 1.050 295 V CA -0.488 61.634 62.300 -0.295 0.000 0.981 295 V CB 1.617 33.320 31.823 -0.201 0.000 0.990 295 V HN 0.514 nan 8.190 nan 0.000 0.474 296 V N 3.805 123.382 119.914 -0.563 0.000 2.680 296 V HA 0.758 4.878 4.120 -0.000 0.000 0.309 296 V C -0.634 175.192 176.094 -0.446 0.000 1.052 296 V CA -0.682 61.243 62.300 -0.624 0.000 0.908 296 V CB 1.816 32.980 31.823 -1.097 0.000 1.001 296 V HN 0.658 nan 8.190 nan 0.000 0.431 297 I N 4.055 124.606 120.570 -0.031 0.000 2.686 297 I HA 0.623 4.793 4.170 -0.000 0.000 0.295 297 I C -1.400 174.929 176.117 0.354 0.000 1.114 297 I CA -0.781 60.605 61.300 0.143 0.000 1.038 297 I CB 2.387 40.413 38.000 0.043 0.000 1.238 297 I HN 0.665 nan 8.210 nan 0.000 0.420 298 L N 5.456 126.879 121.223 0.332 0.000 2.409 298 L HA 0.606 4.946 4.340 -0.000 0.000 0.272 298 L C -1.214 175.661 176.870 0.008 0.000 0.980 298 L CA 0.187 55.116 54.840 0.149 0.000 0.826 298 L CB 1.762 43.875 42.059 0.091 0.000 1.268 298 L HN 0.585 nan 8.230 nan 0.000 0.407 299 E N 2.847 122.953 120.200 -0.157 0.000 2.343 299 E HA 0.898 5.248 4.350 -0.000 0.000 0.270 299 E C -0.787 175.758 176.600 -0.091 0.000 0.895 299 E CA -0.808 55.504 56.400 -0.146 0.000 0.767 299 E CB 2.352 31.926 29.700 -0.211 0.000 1.248 299 E HN 0.931 nan 8.360 nan 0.000 0.440 300 G N 0.759 109.584 108.800 0.042 0.000 2.320 300 G HA2 0.358 4.318 3.960 -0.000 0.000 0.296 300 G HA3 0.358 4.318 3.960 -0.000 0.000 0.296 300 G C -1.619 173.339 174.900 0.096 0.000 1.306 300 G CA -0.888 44.279 45.100 0.113 0.000 0.836 300 G HN 0.160 nan 8.290 nan 0.000 0.517 301 M N 0.567 120.226 119.600 0.099 0.000 2.508 301 M HA 0.489 4.969 4.480 -0.000 0.000 0.327 301 M C 0.149 176.494 176.300 0.075 0.000 1.160 301 M CA -1.089 54.259 55.300 0.080 0.000 0.980 301 M CB 1.436 34.083 32.600 0.077 0.000 1.693 301 M HN 0.252 nan 8.290 nan 0.000 0.452 302 V N 1.913 121.864 119.914 0.062 0.000 2.470 302 V HA 0.056 4.176 4.120 -0.000 0.000 0.276 302 V C 0.792 176.925 176.094 0.064 0.000 1.040 302 V CA -0.453 61.883 62.300 0.060 0.000 1.008 302 V CB 0.146 31.995 31.823 0.045 0.000 0.990 302 V HN 0.823 nan 8.190 nan 0.000 0.477 303 E N 4.528 124.777 120.200 0.083 0.000 2.502 303 E HA 0.214 4.564 4.350 -0.000 0.000 0.261 303 E C 1.035 177.670 176.600 0.058 0.000 0.974 303 E CA 0.677 57.124 56.400 0.077 0.000 0.936 303 E CB 0.327 30.091 29.700 0.108 0.000 0.926 303 E HN 1.108 nan 8.360 nan 0.000 0.459 304 A N 2.205 125.051 122.820 0.044 0.000 3.021 304 A HA -0.215 4.105 4.320 -0.000 0.000 0.257 304 A C 0.435 178.038 177.584 0.031 0.000 1.277 304 A CA 1.690 53.748 52.037 0.034 0.000 1.012 304 A CB -2.579 16.442 19.000 0.035 0.000 1.147 304 A HN 0.815 nan 8.150 nan 0.000 0.861 305 T N -5.717 108.857 114.554 0.034 0.000 2.716 305 T HA 0.846 5.196 4.350 -0.000 0.000 0.286 305 T C 0.557 175.275 174.700 0.030 0.000 1.052 305 T CA 0.157 62.275 62.100 0.029 0.000 1.024 305 T CB 1.509 70.395 68.868 0.029 0.000 1.349 305 T HN 1.747 nan 8.240 nan 0.000 0.525 306 A N 0.141 122.978 122.820 0.028 0.000 2.465 306 A HA 0.478 4.798 4.320 -0.000 0.000 0.255 306 A C 0.687 178.290 177.584 0.032 0.000 1.274 306 A CA -0.439 51.615 52.037 0.029 0.000 0.920 306 A CB -0.391 18.623 19.000 0.024 0.000 1.033 306 A HN 0.650 nan 8.150 nan 0.000 0.516 307 M N -0.115 119.505 119.600 0.033 0.000 2.342 307 M HA 0.356 4.836 4.480 -0.000 0.000 0.332 307 M C 0.325 176.649 176.300 0.041 0.000 1.166 307 M CA 0.238 55.558 55.300 0.033 0.000 1.086 307 M CB 0.856 33.473 32.600 0.028 0.000 1.541 307 M HN 0.163 nan 8.290 nan 0.000 0.462 308 T N 1.970 116.548 114.554 0.040 0.000 2.942 308 T HA 0.611 4.961 4.350 -0.000 0.000 0.289 308 T C -0.844 173.880 174.700 0.040 0.000 1.044 308 T CA -0.723 61.405 62.100 0.048 0.000 1.023 308 T CB 1.231 70.132 68.868 0.054 0.000 1.123 308 T HN 0.494 nan 8.240 nan 0.000 0.512 309 K N 2.502 122.927 120.400 0.042 0.000 2.464 309 K HA 0.357 4.677 4.320 -0.000 0.000 0.253 309 K C -1.198 175.423 176.600 0.034 0.000 0.933 309 K CA -0.765 55.542 56.287 0.034 0.000 0.801 309 K CB 2.406 34.923 32.500 0.027 0.000 1.271 309 K HN 0.629 nan 8.250 nan 0.000 0.430 310 Q N 1.932 121.753 119.800 0.035 0.000 2.309 310 Q HA 0.282 4.622 4.340 -0.000 0.000 0.270 310 Q C -1.545 174.493 176.000 0.063 0.000 1.023 310 Q CA -0.549 55.279 55.803 0.041 0.000 0.758 310 Q CB 1.776 30.535 28.738 0.035 0.000 1.247 310 Q HN 0.728 nan 8.270 nan 0.000 0.455 311 C N 4.892 124.255 119.300 0.105 0.000 2.295 311 C HA 0.666 5.126 4.460 -0.000 0.000 0.331 311 C C -0.600 174.560 174.990 0.284 0.000 1.280 311 C CA -0.299 58.827 59.018 0.180 0.000 1.746 311 C CB 0.166 28.003 27.740 0.162 0.000 2.328 311 C HN 0.910 nan 8.230 nan 0.000 0.521 312 R N 3.901 124.507 120.500 0.177 0.000 2.599 312 R HA 0.722 5.062 4.340 -0.000 0.000 0.295 312 R C -0.626 175.620 176.300 -0.090 0.000 0.963 312 R CA -0.227 55.882 56.100 0.014 0.000 0.883 312 R CB 2.114 32.391 30.300 -0.038 0.000 1.171 312 R HN 0.740 nan 8.270 nan 0.000 0.450 313 S N 0.390 115.835 115.700 -0.425 0.000 2.794 313 S HA 0.739 5.208 4.470 -0.000 0.000 0.299 313 S C -1.518 172.711 174.600 -0.618 0.000 1.179 313 S CA -0.527 57.380 58.200 -0.487 0.000 0.838 313 S CB 1.710 64.582 63.200 -0.547 0.000 1.206 313 S HN 0.647 nan 8.310 nan 0.000 0.523 314 S N 0.363 115.659 115.700 -0.674 0.000 2.570 314 S HA 0.745 5.215 4.470 -0.000 0.000 0.270 314 S C -2.364 171.736 174.600 -0.832 0.000 1.149 314 S CA -0.581 57.214 58.200 -0.675 0.000 0.837 314 S CB 0.999 63.988 63.200 -0.352 0.000 1.124 314 S HN 0.591 nan 8.310 nan 0.000 0.465 315 Y N 1.225 121.382 120.300 -0.237 0.000 2.326 315 Y HA 0.511 5.061 4.550 -0.000 0.000 0.331 315 Y C 0.137 175.954 175.900 -0.139 0.000 0.962 315 Y CA -0.963 57.027 58.100 -0.184 0.000 1.167 315 Y CB 1.169 39.528 38.460 -0.167 0.000 1.148 315 Y HN 0.616 nan 8.280 nan 0.000 0.463 316 L N 2.449 123.650 121.223 -0.037 0.000 2.467 316 L HA 0.181 4.521 4.340 -0.000 0.000 0.270 316 L C 1.586 178.347 176.870 -0.181 0.000 1.205 316 L CA -0.040 54.733 54.840 -0.112 0.000 0.828 316 L CB 0.687 42.677 42.059 -0.115 0.000 1.101 316 L HN 0.902 nan 8.230 nan 0.000 0.479 317 A N 2.433 124.968 122.820 -0.475 0.000 1.958 317 A HA -0.254 4.066 4.320 -0.000 0.000 0.221 317 A C 1.723 179.160 177.584 -0.246 0.000 1.178 317 A CA 2.296 53.958 52.037 -0.626 0.000 0.642 317 A CB -0.895 17.436 19.000 -1.115 0.000 0.816 317 A HN 0.988 nan 8.150 nan 0.000 0.453 318 N N -0.268 118.323 118.700 -0.181 0.000 2.521 318 N HA -0.029 4.711 4.740 -0.000 0.000 0.188 318 N C 0.733 176.212 175.510 -0.051 0.000 1.146 318 N CA 1.172 54.166 53.050 -0.093 0.000 0.893 318 N CB -0.348 38.093 38.487 -0.077 0.000 0.975 318 N HN 0.664 nan 8.380 nan 0.000 0.451 319 E N -0.189 119.985 120.200 -0.043 0.000 2.476 319 E HA 0.244 4.594 4.350 -0.000 0.000 0.196 319 E C -0.237 176.355 176.600 -0.013 0.000 1.029 319 E CA -0.163 56.235 56.400 -0.003 0.000 0.896 319 E CB 0.520 30.233 29.700 0.021 0.000 1.012 319 E HN 0.425 nan 8.360 nan 0.000 0.475 320 I N 2.299 122.852 120.570 -0.029 0.000 2.315 320 I HA 0.168 4.338 4.170 -0.000 0.000 0.291 320 I C -0.291 175.805 176.117 -0.035 0.000 1.006 320 I CA -0.553 60.723 61.300 -0.041 0.000 1.265 320 I CB 0.983 39.004 38.000 0.035 0.000 1.387 320 I HN -0.087 nan 8.210 nan 0.000 0.475 321 L N 6.465 127.611 121.223 -0.127 0.000 2.270 321 L HA 0.265 4.605 4.340 -0.000 0.000 0.286 321 L C -0.186 176.658 176.870 -0.043 0.000 1.059 321 L CA -0.362 54.349 54.840 -0.216 0.000 0.839 321 L CB 0.452 42.129 42.059 -0.637 0.000 1.221 321 L HN 0.617 nan 8.230 nan 0.000 0.431 322 W N 4.738 126.014 121.300 -0.040 0.000 2.251 322 W HA 0.196 4.856 4.660 -0.000 0.000 0.327 322 W C 0.937 177.541 176.519 0.141 0.000 1.361 322 W CA 1.012 58.380 57.345 0.038 0.000 1.234 322 W CB 1.133 30.613 29.460 0.034 0.000 1.212 322 W HN 0.779 nan 8.180 nan 0.000 0.557 323 G N 3.838 112.649 108.800 0.018 0.000 2.225 323 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.264 323 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.264 323 G C -0.210 174.719 174.900 0.048 0.000 1.060 323 G CA -0.040 45.110 45.100 0.083 0.000 0.833 323 G HN 0.794 nan 8.290 nan 0.000 0.498 324 H N -0.887 118.070 119.070 -0.189 0.000 2.797 324 H HA 0.659 5.215 4.556 -0.000 0.000 0.372 324 H C 0.325 175.383 175.328 -0.450 0.000 1.168 324 H CA -0.830 55.052 56.048 -0.278 0.000 1.163 324 H CB 1.705 31.308 29.762 -0.266 0.000 1.778 324 H HN 0.270 nan 8.280 nan 0.000 0.551 325 R N 0.770 120.930 120.500 -0.567 0.000 2.867 325 R HA 0.288 4.628 4.340 -0.000 0.000 0.268 325 R C -1.154 174.662 176.300 -0.806 0.000 1.014 325 R CA -0.920 54.760 56.100 -0.701 0.000 0.946 325 R CB 1.828 31.737 30.300 -0.653 0.000 1.208 325 R HN 0.456 nan 8.270 nan 0.000 0.477 326 Y N 1.101 121.195 120.300 -0.344 0.000 2.346 326 Y HA 0.035 4.585 4.550 -0.000 0.000 0.330 326 Y C 0.925 176.737 175.900 -0.148 0.000 1.178 326 Y CA -0.045 57.920 58.100 -0.224 0.000 1.331 326 Y CB 0.668 39.012 38.460 -0.194 0.000 1.253 326 Y HN 0.195 nan 8.280 nan 0.000 0.529 327 E N 4.960 125.252 120.200 0.153 0.000 2.415 327 E HA 0.023 4.373 4.350 -0.000 0.000 0.263 327 E C -2.249 174.437 176.600 0.143 0.000 0.995 327 E CA -1.448 55.094 56.400 0.238 0.000 0.915 327 E CB 0.195 30.036 29.700 0.236 0.000 0.951 327 E HN 0.325 nan 8.360 nan 0.000 0.449 328 P HA -0.074 nan 4.420 nan 0.000 0.265 328 P C 0.755 178.022 177.300 -0.055 0.000 1.187 328 P CA 0.289 63.339 63.100 -0.082 0.000 0.766 328 P CB 0.509 32.062 31.700 -0.245 0.000 0.820 329 V N 0.079 119.908 119.914 -0.141 0.000 3.645 329 V HA 0.233 4.353 4.120 -0.000 0.000 0.275 329 V C 0.561 176.605 176.094 -0.084 0.000 1.356 329 V CA 0.247 62.532 62.300 -0.024 0.000 1.051 329 V CB -0.197 31.542 31.823 -0.141 0.000 0.828 329 V HN 0.244 nan 8.190 nan 0.000 0.441 330 L N 1.667 122.677 121.223 -0.355 0.000 2.272 330 L HA 0.772 5.112 4.340 -0.000 0.000 0.289 330 L C -1.139 175.448 176.870 -0.471 0.000 1.032 330 L CA -0.467 54.252 54.840 -0.202 0.000 0.810 330 L CB 1.012 42.985 42.059 -0.144 0.000 1.205 330 L HN 0.150 nan 8.230 nan 0.000 0.422 331 F N 2.642 122.669 119.950 0.128 0.000 2.565 331 F HA 0.412 4.939 4.527 0.000 0.000 0.313 331 F C 0.094 175.972 175.800 0.130 0.000 1.091 331 F CA -0.724 57.337 58.000 0.101 0.000 0.915 331 F CB 1.730 40.758 39.000 0.046 0.000 1.208 331 F HN 0.429 nan 8.300 nan 0.000 0.453 332 E N 2.907 123.245 120.200 0.230 0.000 2.180 332 E HA 0.152 4.502 4.350 -0.000 0.000 0.283 332 E C -0.651 175.848 176.600 -0.168 0.000 1.061 332 E CA -0.384 56.005 56.400 -0.017 0.000 0.861 332 E CB 0.656 30.367 29.700 0.019 0.000 1.056 332 E HN 0.457 nan 8.360 nan 0.000 0.407 333 E N 3.252 123.196 120.200 -0.428 0.000 2.267 333 E HA 0.087 4.437 4.350 -0.000 0.000 0.258 333 E C 0.528 176.840 176.600 -0.480 0.000 1.074 333 E CA -0.438 55.656 56.400 -0.509 0.000 0.915 333 E CB 1.087 30.221 29.700 -0.943 0.000 1.186 333 E HN 0.498 nan 8.360 nan 0.000 0.439 334 K N 0.265 120.428 120.400 -0.395 0.000 2.057 334 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 334 K C 1.182 177.483 176.600 -0.498 0.000 1.049 334 K CA 1.380 57.403 56.287 -0.440 0.000 0.931 334 K CB 0.098 32.294 32.500 -0.505 0.000 0.714 334 K HN 0.392 nan 8.250 nan 0.000 0.440 335 H N -2.070 116.937 119.070 -0.104 0.000 2.652 335 H HA 0.096 4.652 4.556 -0.000 0.000 0.274 335 H C -0.339 175.051 175.328 0.102 0.000 1.021 335 H CA 0.233 56.300 56.048 0.032 0.000 1.187 335 H CB 0.401 30.240 29.762 0.129 0.000 1.505 335 H HN 0.255 nan 8.280 nan 0.000 0.530 336 Y N -2.379 117.870 120.300 -0.084 0.000 2.871 336 Y HA 0.499 5.049 4.550 -0.000 0.000 0.331 336 Y C -2.050 173.666 175.900 -0.306 0.000 1.378 336 Y CA -1.775 56.266 58.100 -0.097 0.000 1.079 336 Y CB 0.702 39.193 38.460 0.052 0.000 1.441 336 Y HN -0.265 nan 8.280 nan 0.000 0.446 337 Y N 1.419 121.885 120.300 0.276 0.000 2.429 337 Y HA 0.559 5.109 4.550 0.000 0.000 0.342 337 Y C -0.412 175.709 175.900 0.369 0.000 1.004 337 Y CA -1.090 57.131 58.100 0.200 0.000 1.075 337 Y CB 2.157 40.770 38.460 0.254 0.000 1.214 337 Y HN 0.551 nan 8.280 nan 0.000 0.455 338 K N 0.777 121.431 120.400 0.424 0.000 2.259 338 K HA 0.798 5.118 4.320 -0.000 0.000 0.252 338 K C -1.743 175.100 176.600 0.405 0.000 0.936 338 K CA -0.913 55.648 56.287 0.457 0.000 0.810 338 K CB 2.079 34.821 32.500 0.405 0.000 1.143 338 K HN 0.399 nan 8.250 nan 0.000 0.427 339 V N 2.652 122.792 119.914 0.376 0.000 2.328 339 V HA 0.072 4.192 4.120 -0.000 0.000 0.278 339 V C -0.731 175.418 176.094 0.092 0.000 1.021 339 V CA -0.570 61.821 62.300 0.151 0.000 0.838 339 V CB 1.039 32.821 31.823 -0.068 0.000 0.999 339 V HN 0.833 nan 8.190 nan 0.000 0.447 340 D N 3.755 124.226 120.400 0.119 0.000 2.441 340 D HA 0.164 4.804 4.640 -0.000 0.000 0.221 340 D C 0.577 176.885 176.300 0.014 0.000 1.156 340 D CA -0.119 53.949 54.000 0.114 0.000 0.896 340 D CB 0.647 41.530 40.800 0.140 0.000 1.028 340 D HN 0.523 nan 8.370 nan 0.000 0.509 341 Y N 1.446 121.782 120.300 0.059 0.000 2.574 341 Y HA -0.174 4.376 4.550 -0.000 0.000 0.294 341 Y C 2.587 178.543 175.900 0.093 0.000 1.142 341 Y CA 1.037 59.149 58.100 0.020 0.000 1.314 341 Y CB 0.084 38.476 38.460 -0.113 0.000 0.991 341 Y HN 0.440 nan 8.280 nan 0.000 0.555 342 S N -0.150 115.677 115.700 0.212 0.000 2.442 342 S HA -0.126 4.344 4.470 -0.000 0.000 0.236 342 S C 1.722 176.441 174.600 0.200 0.000 1.007 342 S CA 0.666 58.979 58.200 0.188 0.000 0.965 342 S CB -0.082 63.198 63.200 0.133 0.000 0.773 342 S HN 0.327 nan 8.310 nan 0.000 0.504 343 R N -0.499 120.114 120.500 0.190 0.000 2.334 343 R HA 0.299 4.639 4.340 -0.000 0.000 0.216 343 R C 1.400 177.808 176.300 0.179 0.000 0.905 343 R CA 0.006 56.220 56.100 0.190 0.000 1.064 343 R CB -0.884 29.535 30.300 0.200 0.000 1.046 343 R HN 0.543 nan 8.270 nan 0.000 0.508 344 F N 1.920 121.871 119.950 0.002 0.000 2.065 344 F HA -0.238 4.289 4.527 -0.000 0.000 0.298 344 F C 1.948 177.699 175.800 -0.082 0.000 1.112 344 F CA 1.832 59.754 58.000 -0.130 0.000 1.212 344 F CB 0.020 38.904 39.000 -0.193 0.000 0.975 344 F HN 0.104 nan 8.300 nan 0.000 0.476 345 H N 0.123 119.361 119.070 0.280 0.000 2.539 345 H HA 0.180 4.736 4.556 -0.000 0.000 0.267 345 H C 0.156 175.611 175.328 0.211 0.000 0.982 345 H CA 0.196 56.384 56.048 0.233 0.000 1.146 345 H CB -0.212 29.735 29.762 0.309 0.000 1.382 345 H HN 0.251 nan 8.280 nan 0.000 0.577 346 K N 1.596 122.166 120.400 0.283 0.000 2.144 346 K HA 0.219 4.539 4.320 -0.000 0.000 0.270 346 K C 0.504 177.220 176.600 0.193 0.000 1.005 346 K CA -0.162 56.263 56.287 0.229 0.000 0.932 346 K CB 1.278 33.900 32.500 0.204 0.000 1.021 346 K HN 0.105 nan 8.250 nan 0.000 0.462 347 T N -1.179 113.459 114.554 0.139 0.000 2.901 347 T HA 0.545 4.895 4.350 -0.000 0.000 0.293 347 T C -0.936 173.824 174.700 0.101 0.000 1.084 347 T CA -0.923 61.190 62.100 0.022 0.000 1.008 347 T CB 0.749 69.603 68.868 -0.023 0.000 1.170 347 T HN 0.552 nan 8.240 nan 0.000 0.509 348 Y N -1.176 119.126 120.300 0.004 0.000 2.598 348 Y HA 0.823 5.373 4.550 -0.000 0.000 0.340 348 Y C -0.381 175.368 175.900 -0.252 0.000 1.038 348 Y CA -1.457 56.603 58.100 -0.067 0.000 1.100 348 Y CB 0.978 39.411 38.460 -0.044 0.000 1.281 348 Y HN 0.705 nan 8.280 nan 0.000 0.488 349 E N 0.798 120.945 120.200 -0.088 0.000 2.266 349 E HA 0.508 4.858 4.350 -0.000 0.000 0.277 349 E C -1.286 175.288 176.600 -0.043 0.000 1.018 349 E CA -0.949 55.249 56.400 -0.336 0.000 0.840 349 E CB 2.064 31.578 29.700 -0.309 0.000 1.082 349 E HN 0.516 nan 8.360 nan 0.000 0.395 350 V N 5.123 124.987 119.914 -0.083 0.000 2.250 350 V HA 0.133 4.253 4.120 -0.000 0.000 0.268 350 V C -1.980 174.121 176.094 0.012 0.000 1.043 350 V CA -1.267 61.038 62.300 0.008 0.000 0.814 350 V CB 0.837 32.666 31.823 0.010 0.000 1.072 350 V HN 0.588 nan 8.190 nan 0.000 0.451 351 P HA -0.067 nan 4.420 nan 0.000 0.222 351 P C 1.461 178.788 177.300 0.046 0.000 1.147 351 P CA 0.844 63.962 63.100 0.030 0.000 0.790 351 P CB 0.240 31.950 31.700 0.017 0.000 0.780 352 N N -1.066 117.658 118.700 0.039 0.000 2.443 352 N HA -0.065 4.675 4.740 -0.000 0.000 0.184 352 N C -0.150 175.396 175.510 0.060 0.000 1.037 352 N CA 0.671 53.745 53.050 0.040 0.000 0.896 352 N CB -0.744 37.760 38.487 0.028 0.000 0.959 352 N HN 0.013 nan 8.380 nan 0.000 0.442 353 T N 2.521 117.123 114.554 0.081 0.000 2.902 353 T HA 0.141 4.491 4.350 -0.000 0.000 0.301 353 T C -2.346 172.470 174.700 0.193 0.000 1.012 353 T CA -0.834 61.335 62.100 0.115 0.000 1.151 353 T CB 0.952 69.893 68.868 0.121 0.000 0.946 353 T HN 0.137 nan 8.240 nan 0.000 0.542 354 P HA 0.195 nan 4.420 nan 0.000 0.269 354 P C 0.347 177.871 177.300 0.374 0.000 1.215 354 P CA -0.240 62.983 63.100 0.205 0.000 0.780 354 P CB 0.519 32.314 31.700 0.160 0.000 0.898 355 L N 0.233 121.559 121.223 0.172 0.000 2.616 355 L HA 0.137 4.477 4.340 -0.000 0.000 0.229 355 L C 1.125 177.908 176.870 -0.144 0.000 1.110 355 L CA -0.016 54.788 54.840 -0.060 0.000 0.884 355 L CB -0.346 41.627 42.059 -0.143 0.000 1.115 355 L HN 0.451 nan 8.230 nan 0.000 0.481 356 C N -0.853 118.469 119.300 0.037 0.000 2.396 356 C HA 0.608 5.068 4.460 -0.000 0.000 0.359 356 C C 1.484 176.552 174.990 0.130 0.000 1.307 356 C CA -1.180 57.848 59.018 0.017 0.000 2.392 356 C CB 0.748 28.501 27.740 0.020 0.000 2.245 356 C HN 0.408 nan 8.230 nan 0.000 0.615 357 S N 0.703 116.442 115.700 0.064 0.000 2.600 357 S HA 0.448 4.918 4.470 -0.000 0.000 0.265 357 S C 1.093 175.724 174.600 0.050 0.000 1.325 357 S CA 0.043 58.300 58.200 0.095 0.000 1.002 357 S CB 0.645 63.828 63.200 -0.028 0.000 0.921 357 S HN 1.695 nan 8.310 nan 0.000 0.554 358 A N 1.283 124.126 122.820 0.038 0.000 1.940 358 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 358 A C 2.300 179.770 177.584 -0.191 0.000 1.176 358 A CA 1.646 53.688 52.037 0.007 0.000 0.631 358 A CB -0.865 18.224 19.000 0.148 0.000 0.814 358 A HN 0.928 nan 8.150 nan 0.000 0.446 359 R N -0.386 119.725 120.500 -0.649 0.000 2.073 359 R HA -0.183 4.157 4.340 -0.000 0.000 0.234 359 R C 1.452 177.610 176.300 -0.238 0.000 1.134 359 R CA 1.952 57.585 56.100 -0.779 0.000 0.952 359 R CB -0.404 29.365 30.300 -0.885 0.000 0.850 359 R HN 0.437 nan 8.270 nan 0.000 0.433 360 D N 0.650 120.958 120.400 -0.153 0.000 2.117 360 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 360 D C 1.991 178.283 176.300 -0.014 0.000 0.987 360 D CA 1.064 55.031 54.000 -0.054 0.000 0.829 360 D CB -0.195 40.584 40.800 -0.034 0.000 0.961 360 D HN 0.268 nan 8.370 nan 0.000 0.460 361 L N 0.413 121.633 121.223 -0.005 0.000 2.131 361 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 361 L C 2.413 179.293 176.870 0.017 0.000 1.092 361 L CA 1.005 55.856 54.840 0.019 0.000 0.759 361 L CB -0.386 41.694 42.059 0.035 0.000 0.903 361 L HN -0.006 nan 8.230 nan 0.000 0.435 362 A N -0.485 122.348 122.820 0.020 0.000 1.969 362 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 362 A C 2.106 179.706 177.584 0.025 0.000 1.169 362 A CA 1.392 53.449 52.037 0.033 0.000 0.635 362 A CB -0.218 18.851 19.000 0.116 0.000 0.810 362 A HN 0.286 nan 8.150 nan 0.000 0.445 363 E N 0.272 120.503 120.200 0.053 0.000 2.033 363 E HA -0.040 4.310 4.350 -0.000 0.000 0.189 363 E C 1.780 178.437 176.600 0.096 0.000 0.979 363 E CA 1.126 57.588 56.400 0.103 0.000 0.802 363 E CB -0.292 29.455 29.700 0.078 0.000 0.763 363 E HN 0.576 nan 8.360 nan 0.000 0.449 364 K N 0.353 120.786 120.400 0.055 0.000 2.520 364 K HA -0.165 4.155 4.320 -0.000 0.000 0.197 364 K C 1.699 178.325 176.600 0.044 0.000 1.044 364 K CA 0.926 57.242 56.287 0.048 0.000 0.938 364 K CB -0.013 32.506 32.500 0.032 0.000 0.767 364 K HN -0.071 nan 8.250 nan 0.000 0.481 365 K N -0.815 119.603 120.400 0.029 0.000 2.353 365 K HA 0.019 4.339 4.320 -0.000 0.000 0.195 365 K C 0.912 177.501 176.600 -0.018 0.000 1.031 365 K CA 0.123 56.403 56.287 -0.012 0.000 1.079 365 K CB 0.328 32.794 32.500 -0.058 0.000 0.857 365 K HN 0.018 nan 8.250 nan 0.000 0.535 366 Y N 0.625 120.937 120.300 0.019 0.000 2.262 366 Y HA 0.097 4.646 4.550 -0.000 0.000 0.295 366 Y C 1.599 177.507 175.900 0.013 0.000 1.121 366 Y CA 0.393 58.503 58.100 0.017 0.000 1.144 366 Y CB 0.075 38.546 38.460 0.018 0.000 1.043 366 Y HN -0.077 nan 8.280 nan 0.000 0.528 367 I N 0.078 120.763 120.570 0.192 0.000 2.761 367 I HA -0.278 3.892 4.170 -0.000 0.000 0.266 367 I C 2.071 178.235 176.117 0.078 0.000 1.239 367 I CA 1.005 62.366 61.300 0.102 0.000 1.451 367 I CB -0.259 37.783 38.000 0.070 0.000 1.096 367 I HN 0.233 nan 8.210 nan 0.000 0.465 368 L N -0.321 120.952 121.223 0.082 0.000 2.145 368 L HA 0.107 4.447 4.340 -0.000 0.000 0.201 368 L C 1.182 178.094 176.870 0.070 0.000 1.075 368 L CA 1.157 56.032 54.840 0.058 0.000 0.773 368 L CB -0.173 41.908 42.059 0.037 0.000 0.936 368 L HN 0.257 nan 8.230 nan 0.000 0.451 369 S N 0.000 115.765 115.700 0.109 0.000 2.498 369 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 369 S CA 0.000 58.275 58.200 0.126 0.000 1.107 369 S CB 0.000 63.249 63.200 0.082 0.000 0.593 369 S HN 0.000 nan 8.310 nan 0.000 0.517