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 2rgs_1_A DATA FIRST_RESID 237 DATA SEQUENCE GPSVFIFPPN IKDVLMISLT PKVTcVVVDV SEDDPDVQIS WFVNNVEVHT DATA SEQUENCE AQTQTHREDY NSTIRVVSTL PIQHQDWMSG KEFKcKVNNK DLPSPIERTI DATA SEQUENCE SKIKGLVRAP QVYILPPPAE QLSRKDVSLT cLVVGFNPGD ISVEWTSNGH DATA SEQUENCE TEENYKDTAP VLDSDGSYFI YSKLNMKTSK WEKTDSFScN VRHEGLKNYY DATA SEQUENCE LKKTIS 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 237 G HA2 0.000 nan 3.960 nan 0.000 0.244 237 G HA3 0.000 3.987 3.960 0.045 0.000 0.244 237 G C 0.000 174.899 174.900 -0.002 0.000 0.946 237 G CA 0.000 45.099 45.100 -0.003 0.000 0.502 238 P HA 0.399 nan 4.420 nan 0.000 0.269 238 P C -0.297 176.973 177.300 -0.050 0.000 1.215 238 P CA -0.048 63.045 63.100 -0.013 0.000 0.780 238 P CB 1.181 32.870 31.700 -0.018 0.000 0.898 239 S N 0.109 115.772 115.700 -0.061 0.000 2.568 239 S HA 0.716 5.213 4.470 0.045 0.000 0.293 239 S C -0.803 173.590 174.600 -0.345 0.000 1.089 239 S CA -0.779 57.293 58.200 -0.213 0.000 0.945 239 S CB 1.277 64.357 63.200 -0.200 0.000 1.077 239 S HN 0.132 nan 8.310 nan 0.000 0.485 240 V N 2.337 121.891 119.914 -0.600 0.000 2.540 240 V HA 0.637 4.784 4.120 0.045 0.000 0.302 240 V C -1.425 174.199 176.094 -0.783 0.000 1.035 240 V CA -0.553 61.464 62.300 -0.472 0.000 0.873 240 V CB 0.978 32.640 31.823 -0.269 0.000 0.992 240 V HN 0.880 nan 8.190 nan 0.000 0.428 241 F N 4.181 124.094 119.950 -0.062 0.000 2.563 241 F HA 0.698 5.253 4.527 0.045 0.000 0.316 241 F C -0.165 175.443 175.800 -0.319 0.000 1.076 241 F CA -0.709 57.158 58.000 -0.220 0.000 0.921 241 F CB 1.995 40.861 39.000 -0.224 0.000 1.209 241 F HN 0.317 nan 8.300 nan 0.000 0.462 242 I N 2.414 122.789 120.570 -0.325 0.000 2.569 242 I HA 0.614 4.811 4.170 0.045 0.000 0.296 242 I C -1.728 174.133 176.117 -0.427 0.000 1.028 242 I CA -0.610 60.576 61.300 -0.189 0.000 1.082 242 I CB 1.400 39.395 38.000 -0.009 0.000 1.264 242 I HN 0.451 nan 8.210 nan 0.000 0.429 243 F N 7.142 127.186 119.950 0.158 0.000 2.565 243 F HA 0.594 5.148 4.527 0.045 0.000 0.313 243 F C -2.230 173.578 175.800 0.014 0.000 1.091 243 F CA -1.909 56.143 58.000 0.086 0.000 0.915 243 F CB 1.694 40.722 39.000 0.047 0.000 1.208 243 F HN 0.250 nan 8.300 nan 0.000 0.453 244 P HA 0.237 nan 4.420 nan 0.000 0.276 244 P C -2.706 174.400 177.300 -0.324 0.000 1.261 244 P CA -1.466 61.561 63.100 -0.122 0.000 0.800 244 P CB 0.197 31.916 31.700 0.032 0.000 1.066 245 P HA -0.007 nan 4.420 nan 0.000 0.271 245 P C 0.074 177.143 177.300 -0.385 0.000 1.233 245 P CA -0.015 62.732 63.100 -0.589 0.000 0.789 245 P CB 0.272 31.448 31.700 -0.874 0.000 0.951 246 N N 1.163 119.698 118.700 -0.275 0.000 2.492 246 N HA -0.036 4.731 4.740 0.045 0.000 0.262 246 N C 1.185 176.583 175.510 -0.186 0.000 1.202 246 N CA -0.224 52.716 53.050 -0.184 0.000 0.926 246 N CB 0.415 38.818 38.487 -0.139 0.000 1.078 246 N HN 0.224 nan 8.380 nan 0.000 0.454 247 I N 4.565 125.056 120.570 -0.131 0.000 2.361 247 I HA -0.206 3.991 4.170 0.045 0.000 0.251 247 I C 2.307 178.356 176.117 -0.112 0.000 1.133 247 I CA 1.514 62.740 61.300 -0.123 0.000 1.413 247 I CB -0.235 37.708 38.000 -0.096 0.000 1.073 247 I HN 0.662 nan 8.210 nan 0.000 0.424 248 K N 0.192 120.542 120.400 -0.082 0.000 2.026 248 K HA -0.210 4.138 4.320 0.045 0.000 0.208 248 K C 1.757 178.327 176.600 -0.051 0.000 1.048 248 K CA 1.871 58.127 56.287 -0.052 0.000 0.929 248 K CB -0.165 32.318 32.500 -0.030 0.000 0.713 248 K HN 0.327 nan 8.250 nan 0.000 0.439 249 D N 0.338 120.687 120.400 -0.085 0.000 2.104 249 D HA -0.160 4.507 4.640 0.045 0.000 0.194 249 D C 1.965 178.228 176.300 -0.061 0.000 0.994 249 D CA 1.132 55.081 54.000 -0.086 0.000 0.830 249 D CB -0.402 40.296 40.800 -0.169 0.000 0.959 249 D HN 0.023 nan 8.370 nan 0.000 0.452 250 V N 0.942 120.771 119.914 -0.141 0.000 2.380 250 V HA -0.212 3.935 4.120 0.045 0.000 0.251 250 V C 2.261 178.393 176.094 0.062 0.000 1.063 250 V CA 1.279 63.530 62.300 -0.082 0.000 1.055 250 V CB -0.360 31.378 31.823 -0.142 0.000 0.657 250 V HN 0.238 nan 8.190 nan 0.000 0.455 251 L N -1.165 120.035 121.223 -0.039 0.000 2.628 251 L HA 0.282 4.649 4.340 0.045 0.000 0.229 251 L C 0.336 177.261 176.870 0.092 0.000 1.137 251 L CA 0.222 55.012 54.840 -0.083 0.000 0.909 251 L CB -0.027 41.915 42.059 -0.195 0.000 1.137 251 L HN 0.302 nan 8.230 nan 0.000 0.470 252 M N -0.337 119.316 119.600 0.089 0.000 2.142 252 M HA 0.187 4.694 4.480 0.045 0.000 0.299 252 M C 0.501 176.813 176.300 0.020 0.000 0.960 252 M CA -0.402 54.927 55.300 0.049 0.000 0.920 252 M CB 2.881 35.490 32.600 0.016 0.000 1.541 252 M HN -0.130 nan 8.290 nan 0.000 0.429 253 I N 2.158 122.653 120.570 -0.126 0.000 2.530 253 I HA -0.234 3.963 4.170 0.045 0.000 0.257 253 I C 2.180 178.217 176.117 -0.133 0.000 1.179 253 I CA 1.970 63.068 61.300 -0.337 0.000 1.440 253 I CB 0.210 38.046 38.000 -0.272 0.000 1.087 253 I HN 0.806 nan 8.210 nan 0.000 0.440 254 S N -0.897 114.778 115.700 -0.041 0.000 2.562 254 S HA 0.145 4.642 4.470 0.045 0.000 0.221 254 S C 0.701 175.319 174.600 0.029 0.000 0.975 254 S CA -0.080 58.115 58.200 -0.008 0.000 0.918 254 S CB -0.534 62.650 63.200 -0.026 0.000 0.772 254 S HN 0.260 nan 8.310 nan 0.000 0.531 255 L N 1.463 122.731 121.223 0.075 0.000 2.334 255 L HA 0.474 4.841 4.340 0.045 0.000 0.272 255 L C -0.384 176.533 176.870 0.077 0.000 1.020 255 L CA -0.666 54.206 54.840 0.053 0.000 0.812 255 L CB 1.740 43.811 42.059 0.020 0.000 1.264 255 L HN -0.052 nan 8.230 nan 0.000 0.439 256 T N 2.956 117.489 114.554 -0.036 0.000 2.733 256 T HA 0.334 4.711 4.350 0.045 0.000 0.294 256 T C -2.445 172.110 174.700 -0.241 0.000 0.956 256 T CA -1.191 60.831 62.100 -0.129 0.000 0.987 256 T CB 1.061 69.866 68.868 -0.106 0.000 0.920 256 T HN 0.303 nan 8.240 nan 0.000 0.470 257 P HA 0.444 nan 4.420 nan 0.000 0.278 257 P C -0.783 176.259 177.300 -0.430 0.000 1.238 257 P CA -0.692 62.141 63.100 -0.445 0.000 0.794 257 P CB 0.908 32.253 31.700 -0.591 0.000 0.955 258 K N 0.908 121.050 120.400 -0.431 0.000 2.513 258 K HA 0.450 4.797 4.320 0.045 0.000 0.251 258 K C -1.114 175.234 176.600 -0.420 0.000 0.939 258 K CA -0.873 55.178 56.287 -0.393 0.000 0.793 258 K CB 2.211 34.547 32.500 -0.273 0.000 1.241 258 K HN 0.100 nan 8.250 nan 0.000 0.431 259 V N 2.292 121.932 119.914 -0.458 0.000 2.509 259 V HA 0.365 4.512 4.120 0.045 0.000 0.284 259 V C -0.258 175.771 176.094 -0.108 0.000 1.047 259 V CA -0.300 61.816 62.300 -0.306 0.000 0.952 259 V CB 1.623 33.256 31.823 -0.317 0.000 0.988 259 V HN 0.776 nan 8.190 nan 0.000 0.469 260 T N 3.444 118.093 114.554 0.158 0.000 2.812 260 T HA 0.342 4.719 4.350 0.045 0.000 0.282 260 T C -0.671 174.333 174.700 0.507 0.000 0.990 260 T CA -0.311 61.974 62.100 0.307 0.000 0.960 260 T CB 1.249 70.242 68.868 0.209 0.000 0.948 260 T HN 0.773 nan 8.240 nan 0.000 0.438 261 c N 4.404 123.327 118.600 0.539 0.000 2.322 261 c HA 0.796 5.393 4.570 0.045 0.000 0.324 261 c C -0.446 173.811 174.090 0.279 0.000 1.284 261 c CA -0.217 56.305 56.329 0.321 0.000 1.606 261 c CB -0.742 41.792 42.510 0.040 0.000 2.251 261 c HN 0.759 nan 8.230 nan 0.000 0.502 262 V N 6.980 127.067 119.914 0.289 0.000 2.487 262 V HA 0.507 4.654 4.120 0.045 0.000 0.298 262 V C -0.305 175.916 176.094 0.212 0.000 1.028 262 V CA -0.450 62.021 62.300 0.286 0.000 0.860 262 V CB 1.714 33.790 31.823 0.422 0.000 0.991 262 V HN 0.704 nan 8.190 nan 0.000 0.427 263 V N 5.795 125.796 119.914 0.145 0.000 2.398 263 V HA 0.651 4.798 4.120 0.045 0.000 0.286 263 V C 0.026 176.196 176.094 0.128 0.000 1.026 263 V CA -0.484 61.869 62.300 0.089 0.000 0.868 263 V CB 1.636 33.481 31.823 0.038 0.000 0.982 263 V HN 0.762 nan 8.190 nan 0.000 0.443 264 V N 0.535 120.537 119.914 0.146 0.000 3.113 264 V HA 0.744 4.891 4.120 0.045 0.000 0.316 264 V C 0.007 176.163 176.094 0.104 0.000 1.125 264 V CA -0.902 61.490 62.300 0.152 0.000 1.026 264 V CB 1.707 33.663 31.823 0.222 0.000 1.080 264 V HN 0.748 nan 8.190 nan 0.000 0.444 265 D N -0.502 119.954 120.400 0.094 0.000 2.772 265 D HA -0.133 4.534 4.640 0.045 0.000 0.233 265 D C -0.063 176.264 176.300 0.046 0.000 1.143 265 D CA 0.954 54.994 54.000 0.068 0.000 0.700 265 D CB -1.345 39.496 40.800 0.069 0.000 1.076 265 D HN 0.634 nan 8.370 nan 0.000 0.430 266 V N 0.473 120.414 119.914 0.045 0.000 2.614 266 V HA 0.206 4.353 4.120 0.045 0.000 0.291 266 V C 1.114 177.224 176.094 0.026 0.000 1.049 266 V CA -0.276 62.043 62.300 0.031 0.000 1.038 266 V CB 1.804 33.646 31.823 0.033 0.000 0.980 266 V HN 0.306 nan 8.190 nan 0.000 0.481 267 S N 2.849 118.560 115.700 0.018 0.000 2.564 267 S HA 0.097 4.594 4.470 0.045 0.000 0.278 267 S C 1.110 175.716 174.600 0.010 0.000 1.333 267 S CA -0.306 57.902 58.200 0.014 0.000 1.048 267 S CB 0.548 63.754 63.200 0.010 0.000 0.900 267 S HN 0.820 nan 8.310 nan 0.000 0.505 268 E N 1.993 122.197 120.200 0.006 0.000 2.268 268 E HA -0.103 4.275 4.350 0.045 0.000 0.195 268 E C 0.485 177.084 176.600 -0.002 0.000 0.995 268 E CA 0.910 57.310 56.400 -0.001 0.000 0.836 268 E CB 0.079 29.775 29.700 -0.006 0.000 0.763 268 E HN 0.657 nan 8.360 nan 0.000 0.491 269 D N 0.249 120.650 120.400 0.001 0.000 2.339 269 D HA 0.001 4.668 4.640 0.045 0.000 0.217 269 D C 0.108 176.409 176.300 0.001 0.000 1.050 269 D CA 0.556 54.556 54.000 0.000 0.000 0.856 269 D CB 0.349 41.150 40.800 0.001 0.000 0.922 269 D HN 0.001 nan 8.370 nan 0.000 0.518 270 D N 0.085 120.487 120.400 0.003 0.000 2.735 270 D HA 0.116 4.783 4.640 0.045 0.000 0.291 270 D C -1.905 174.399 176.300 0.006 0.000 1.205 270 D CA -1.247 52.756 54.000 0.004 0.000 0.777 270 D CB 2.041 42.843 40.800 0.004 0.000 1.234 270 D HN -0.100 nan 8.370 nan 0.000 0.520 271 P HA -0.046 nan 4.420 nan 0.000 0.219 271 P C -0.009 177.300 177.300 0.014 0.000 1.150 271 P CA 0.583 63.690 63.100 0.010 0.000 0.814 271 P CB 0.397 32.100 31.700 0.006 0.000 0.787 272 D N -0.029 120.378 120.400 0.012 0.000 2.487 272 D HA 0.125 4.792 4.640 0.045 0.000 0.243 272 D C -0.063 176.246 176.300 0.015 0.000 1.154 272 D CA 0.620 54.629 54.000 0.015 0.000 0.876 272 D CB 0.363 41.171 40.800 0.013 0.000 1.161 272 D HN -0.124 nan 8.370 nan 0.000 0.478 273 V N 2.961 122.886 119.914 0.019 0.000 2.709 273 V HA 0.265 4.412 4.120 0.045 0.000 0.308 273 V C -0.505 175.599 176.094 0.018 0.000 1.062 273 V CA -0.898 61.411 62.300 0.014 0.000 0.901 273 V CB 2.105 33.938 31.823 0.017 0.000 1.003 273 V HN 0.308 nan 8.190 nan 0.000 0.425 274 Q N 4.110 123.916 119.800 0.010 0.000 2.333 274 Q HA 0.660 5.027 4.340 0.045 0.000 0.265 274 Q C -0.925 175.072 176.000 -0.005 0.000 0.989 274 Q CA -0.042 55.770 55.803 0.016 0.000 0.842 274 Q CB 2.114 30.865 28.738 0.022 0.000 1.262 274 Q HN 0.626 nan 8.270 nan 0.000 0.451 275 I N 1.949 122.516 120.570 -0.005 0.000 2.362 275 I HA 0.449 4.647 4.170 0.045 0.000 0.289 275 I C -0.255 175.816 176.117 -0.078 0.000 0.994 275 I CA -0.741 60.513 61.300 -0.078 0.000 1.158 275 I CB 1.490 39.444 38.000 -0.076 0.000 1.315 275 I HN 0.607 nan 8.210 nan 0.000 0.451 276 S N 4.275 119.895 115.700 -0.134 0.000 2.568 276 S HA 0.688 5.185 4.470 0.045 0.000 0.302 276 S C -1.402 173.024 174.600 -0.291 0.000 1.082 276 S CA -0.740 57.375 58.200 -0.143 0.000 1.009 276 S CB 1.768 64.928 63.200 -0.067 0.000 1.069 276 S HN 0.526 nan 8.310 nan 0.000 0.500 277 W N 0.711 121.801 121.300 -0.350 0.000 2.761 277 W HA 0.732 5.419 4.660 0.045 0.000 0.340 277 W C -1.378 174.768 176.519 -0.621 0.000 1.072 277 W CA -0.774 56.431 57.345 -0.233 0.000 1.215 277 W CB 1.664 31.049 29.460 -0.125 0.000 1.420 277 W HN 0.601 nan 8.180 nan 0.000 0.519 278 F N 1.791 121.920 119.950 0.299 0.000 2.569 278 F HA 0.572 5.126 4.527 0.045 0.000 0.312 278 F C -0.496 175.399 175.800 0.159 0.000 1.109 278 F CA -1.278 56.812 58.000 0.149 0.000 0.919 278 F CB 1.497 40.532 39.000 0.058 0.000 1.211 278 F HN -0.220 nan 8.300 nan 0.000 0.446 279 V N 3.259 123.291 119.914 0.196 0.000 2.350 279 V HA 0.301 4.448 4.120 0.045 0.000 0.285 279 V C -0.237 175.827 176.094 -0.050 0.000 1.014 279 V CA -1.004 61.292 62.300 -0.007 0.000 0.831 279 V CB 1.044 32.872 31.823 0.009 0.000 1.000 279 V HN 0.852 nan 8.190 nan 0.000 0.433 280 N N 4.964 123.587 118.700 -0.128 0.000 2.727 280 N HA -0.210 4.557 4.740 0.045 0.000 0.249 280 N C 0.777 176.288 175.510 0.002 0.000 1.048 280 N CA 1.102 54.104 53.050 -0.080 0.000 0.714 280 N CB -0.940 37.490 38.487 -0.095 0.000 0.959 280 N HN 0.881 nan 8.380 nan 0.000 0.544 281 N N -3.346 115.392 118.700 0.064 0.000 2.900 281 N HA -0.213 4.554 4.740 0.045 0.000 0.240 281 N C -0.117 175.522 175.510 0.214 0.000 0.953 281 N CA 1.249 54.351 53.050 0.086 0.000 0.950 281 N CB -1.121 37.352 38.487 -0.022 0.000 1.102 281 N HN 0.440 nan 8.380 nan 0.000 0.593 282 V N 0.977 121.011 119.914 0.200 0.000 2.407 282 V HA 0.353 4.500 4.120 0.045 0.000 0.278 282 V C 0.555 176.742 176.094 0.154 0.000 1.037 282 V CA -0.662 61.750 62.300 0.187 0.000 0.900 282 V CB 1.678 33.553 31.823 0.088 0.000 0.983 282 V HN 0.184 nan 8.190 nan 0.000 0.459 283 E N 4.398 124.632 120.200 0.057 0.000 2.360 283 E HA 0.476 4.853 4.350 0.045 0.000 0.269 283 E C -0.600 175.803 176.600 -0.329 0.000 1.022 283 E CA -0.343 55.810 56.400 -0.413 0.000 0.887 283 E CB 1.406 30.811 29.700 -0.492 0.000 0.990 283 E HN 0.878 nan 8.360 nan 0.000 0.426 284 V N 2.118 121.772 119.914 -0.433 0.000 2.823 284 V HA 0.400 4.547 4.120 0.045 0.000 0.312 284 V C -0.227 175.604 176.094 -0.438 0.000 1.072 284 V CA -0.721 61.411 62.300 -0.281 0.000 0.937 284 V CB 1.898 33.665 31.823 -0.093 0.000 1.013 284 V HN 0.799 nan 8.190 nan 0.000 0.430 285 H N 1.915 120.969 119.070 -0.026 0.000 2.492 285 H HA 0.220 4.803 4.556 0.045 0.000 0.264 285 H C 0.964 176.282 175.328 -0.016 0.000 1.150 285 H CA 0.654 56.696 56.048 -0.009 0.000 0.962 285 H CB 0.639 30.396 29.762 -0.009 0.000 1.766 285 H HN 0.949 nan 8.280 nan 0.000 0.589 286 T N -2.415 112.145 114.554 0.009 0.000 3.086 286 T HA 0.361 4.738 4.350 0.045 0.000 0.250 286 T C 1.180 175.828 174.700 -0.086 0.000 1.074 286 T CA -0.184 61.896 62.100 -0.033 0.000 0.988 286 T CB 0.388 69.219 68.868 -0.062 0.000 0.988 286 T HN 0.281 nan 8.240 nan 0.000 0.530 287 A N 1.232 123.989 122.820 -0.105 0.000 2.371 287 A HA 0.620 4.967 4.320 0.045 0.000 0.257 287 A C -0.028 177.547 177.584 -0.015 0.000 1.089 287 A CA -0.498 51.452 52.037 -0.144 0.000 0.794 287 A CB 0.359 19.236 19.000 -0.205 0.000 1.029 287 A HN 0.333 nan 8.150 nan 0.000 0.488 288 Q N 0.586 120.374 119.800 -0.021 0.000 2.314 288 Q HA 0.509 4.876 4.340 0.045 0.000 0.259 288 Q C -0.803 175.237 176.000 0.067 0.000 0.951 288 Q CA 0.321 56.137 55.803 0.021 0.000 0.909 288 Q CB 1.576 30.310 28.738 -0.006 0.000 1.236 288 Q HN 0.700 nan 8.270 nan 0.000 0.444 289 T N 4.077 118.683 114.554 0.088 0.000 2.792 289 T HA 0.477 4.855 4.350 0.045 0.000 0.280 289 T C -0.818 173.930 174.700 0.080 0.000 0.990 289 T CA -0.786 61.380 62.100 0.110 0.000 0.960 289 T CB 0.875 69.821 68.868 0.129 0.000 0.939 289 T HN 0.370 nan 8.240 nan 0.000 0.439 290 Q N 1.568 121.416 119.800 0.080 0.000 2.353 290 Q HA 0.531 4.898 4.340 0.045 0.000 0.268 290 Q C -0.560 175.491 176.000 0.086 0.000 1.045 290 Q CA -0.682 55.163 55.803 0.071 0.000 0.811 290 Q CB 2.616 31.387 28.738 0.055 0.000 1.305 290 Q HN 0.551 nan 8.270 nan 0.000 0.447 291 T N 1.527 116.135 114.554 0.089 0.000 2.855 291 T HA 0.404 4.781 4.350 0.045 0.000 0.281 291 T C -1.424 173.364 174.700 0.147 0.000 1.007 291 T CA -0.308 61.852 62.100 0.099 0.000 1.009 291 T CB 0.792 69.698 68.868 0.064 0.000 0.983 291 T HN 0.508 nan 8.240 nan 0.000 0.455 292 H N 3.007 122.092 119.070 0.025 0.000 2.954 292 H HA 0.360 4.943 4.556 0.046 0.000 0.361 292 H C -0.764 174.574 175.328 0.016 0.000 1.122 292 H CA -0.762 55.296 56.048 0.017 0.000 1.217 292 H CB 1.687 31.460 29.762 0.018 0.000 1.776 292 H HN 0.631 nan 8.280 nan 0.000 0.533 293 R N 2.750 123.032 120.500 -0.364 0.000 2.390 293 R HA 0.053 4.420 4.340 0.045 0.000 0.291 293 R C -0.594 175.610 176.300 -0.160 0.000 1.070 293 R CA -0.336 55.639 56.100 -0.209 0.000 1.014 293 R CB 0.625 30.802 30.300 -0.204 0.000 1.007 293 R HN 0.548 nan 8.270 nan 0.000 0.466 294 E N 3.194 123.399 120.200 0.008 0.000 1.986 294 E HA 0.044 4.421 4.350 0.045 0.000 0.264 294 E C -0.384 176.228 176.600 0.019 0.000 1.023 294 E CA -0.203 56.246 56.400 0.081 0.000 0.834 294 E CB 0.706 30.479 29.700 0.121 0.000 1.111 294 E HN 0.524 nan 8.360 nan 0.000 0.417 295 D N 3.337 123.697 120.400 -0.067 0.000 2.264 295 D HA -0.165 4.502 4.640 0.045 0.000 0.208 295 D C 0.571 176.823 176.300 -0.081 0.000 0.966 295 D CA 0.893 54.817 54.000 -0.127 0.000 0.864 295 D CB 0.153 40.816 40.800 -0.228 0.000 0.933 295 D HN 0.566 nan 8.370 nan 0.000 0.499 296 Y N 1.185 121.501 120.300 0.026 0.000 2.421 296 Y HA -0.102 4.475 4.550 0.045 0.000 0.292 296 Y C 1.490 177.402 175.900 0.020 0.000 1.136 296 Y CA 0.914 59.028 58.100 0.023 0.000 1.255 296 Y CB -0.077 38.398 38.460 0.026 0.000 0.991 296 Y HN 0.100 nan 8.280 nan 0.000 0.552 297 N N -2.902 115.897 118.700 0.165 0.000 2.307 297 N HA 0.038 4.805 4.740 0.045 0.000 0.248 297 N C -0.245 175.304 175.510 0.066 0.000 1.322 297 N CA 0.379 53.491 53.050 0.103 0.000 0.861 297 N CB -0.033 38.510 38.487 0.094 0.000 1.303 297 N HN -0.134 nan 8.380 nan 0.000 0.498 298 S N -0.676 115.053 115.700 0.047 0.000 3.682 298 S HA -0.151 4.346 4.470 0.045 0.000 0.354 298 S C 0.004 174.619 174.600 0.026 0.000 1.034 298 S CA 1.118 59.332 58.200 0.024 0.000 1.084 298 S CB -2.383 60.830 63.200 0.022 0.000 0.903 298 S HN 0.980 nan 8.310 nan 0.000 0.470 299 T N -1.971 112.604 114.554 0.034 0.000 2.887 299 T HA 0.831 5.208 4.350 0.045 0.000 0.292 299 T C -0.429 174.292 174.700 0.036 0.000 1.087 299 T CA -1.113 61.010 62.100 0.038 0.000 1.009 299 T CB 1.404 70.305 68.868 0.056 0.000 1.203 299 T HN 0.044 nan 8.240 nan 0.000 0.518 300 I N 1.267 121.860 120.570 0.038 0.000 2.437 300 I HA 0.551 4.748 4.170 0.045 0.000 0.298 300 I C 0.389 176.549 176.117 0.072 0.000 0.984 300 I CA -0.727 60.599 61.300 0.042 0.000 1.214 300 I CB 1.604 39.621 38.000 0.029 0.000 1.365 300 I HN 0.787 nan 8.210 nan 0.000 0.469 301 R N 4.332 124.890 120.500 0.097 0.000 2.534 301 R HA 0.734 5.101 4.340 0.045 0.000 0.301 301 R C -1.778 174.591 176.300 0.115 0.000 0.961 301 R CA -0.471 55.699 56.100 0.116 0.000 0.871 301 R CB 1.876 32.258 30.300 0.136 0.000 1.170 301 R HN 0.429 nan 8.270 nan 0.000 0.446 302 V N 4.720 124.698 119.914 0.107 0.000 2.588 302 V HA 0.455 4.602 4.120 0.045 0.000 0.304 302 V C -0.760 175.405 176.094 0.118 0.000 1.042 302 V CA -0.807 61.553 62.300 0.101 0.000 0.877 302 V CB 1.973 33.843 31.823 0.079 0.000 0.996 302 V HN 0.504 nan 8.190 nan 0.000 0.425 303 V N 3.140 123.124 119.914 0.116 0.000 2.407 303 V HA 0.490 4.637 4.120 0.045 0.000 0.291 303 V C 0.054 176.240 176.094 0.154 0.000 1.018 303 V CA -0.280 62.100 62.300 0.134 0.000 0.842 303 V CB 1.734 33.612 31.823 0.093 0.000 0.996 303 V HN 0.841 nan 8.190 nan 0.000 0.426 304 S N 3.263 119.102 115.700 0.231 0.000 2.437 304 S HA 0.638 5.135 4.470 0.045 0.000 0.305 304 S C -0.114 174.688 174.600 0.336 0.000 1.109 304 S CA -0.275 58.122 58.200 0.329 0.000 1.099 304 S CB 0.983 64.485 63.200 0.504 0.000 1.004 304 S HN 0.790 nan 8.310 nan 0.000 0.475 305 T N 5.392 120.021 114.554 0.125 0.000 2.791 305 T HA 0.407 4.785 4.350 0.045 0.000 0.288 305 T C -0.896 173.629 174.700 -0.292 0.000 0.999 305 T CA -0.362 61.704 62.100 -0.056 0.000 0.952 305 T CB 0.826 69.661 68.868 -0.055 0.000 0.938 305 T HN 0.508 nan 8.240 nan 0.000 0.444 306 L N 7.332 128.198 121.223 -0.596 0.000 2.276 306 L HA 0.528 4.896 4.340 0.045 0.000 0.286 306 L C -2.394 174.163 176.870 -0.521 0.000 1.024 306 L CA -2.030 52.324 54.840 -0.810 0.000 0.826 306 L CB 1.040 42.155 42.059 -1.573 0.000 1.211 306 L HN 0.269 nan 8.230 nan 0.000 0.422 307 P HA 0.269 nan 4.420 nan 0.000 0.276 307 P C -0.932 176.208 177.300 -0.267 0.000 1.230 307 P CA -0.099 62.831 63.100 -0.283 0.000 0.776 307 P CB 1.102 32.688 31.700 -0.190 0.000 0.888 308 I N -0.925 119.471 120.570 -0.290 0.000 3.002 308 I HA 0.486 4.684 4.170 0.045 0.000 0.310 308 I C -0.595 175.435 176.117 -0.145 0.000 1.087 308 I CA -1.568 59.601 61.300 -0.218 0.000 1.017 308 I CB 2.140 39.874 38.000 -0.443 0.000 1.226 308 I HN 0.175 nan 8.210 nan 0.000 0.443 309 Q N 1.551 121.360 119.800 0.015 0.000 2.288 309 Q HA 0.232 4.599 4.340 0.045 0.000 0.254 309 Q C 0.053 176.110 176.000 0.095 0.000 0.932 309 Q CA -0.392 55.455 55.803 0.073 0.000 0.902 309 Q CB 1.425 30.246 28.738 0.138 0.000 1.203 309 Q HN 0.664 nan 8.270 nan 0.000 0.415 310 H N 1.488 120.603 119.070 0.076 0.000 2.289 310 H HA -0.281 4.302 4.556 0.045 0.000 0.294 310 H C 2.194 177.624 175.328 0.169 0.000 1.095 310 H CA 2.511 58.623 56.048 0.105 0.000 1.256 310 H CB 0.070 29.876 29.762 0.073 0.000 1.359 310 H HN 0.716 nan 8.280 nan 0.000 0.487 311 Q N 0.650 120.613 119.800 0.271 0.000 2.135 311 Q HA -0.185 4.182 4.340 0.045 0.000 0.204 311 Q C 1.063 177.179 176.000 0.193 0.000 0.981 311 Q CA 1.845 57.765 55.803 0.194 0.000 0.856 311 Q CB -0.047 28.774 28.738 0.138 0.000 0.902 311 Q HN 0.398 nan 8.270 nan 0.000 0.425 312 D N 0.339 120.884 120.400 0.242 0.000 2.097 312 D HA -0.156 4.511 4.640 0.045 0.000 0.195 312 D C 1.383 177.940 176.300 0.427 0.000 0.989 312 D CA 1.132 55.314 54.000 0.303 0.000 0.827 312 D CB -0.602 40.449 40.800 0.419 0.000 0.966 312 D HN 0.438 nan 8.370 nan 0.000 0.456 313 W N 0.768 122.228 121.300 0.268 0.000 2.353 313 W HA -0.188 4.498 4.660 0.044 0.000 0.319 313 W C 1.754 178.357 176.519 0.140 0.000 1.207 313 W CA 0.840 58.312 57.345 0.212 0.000 1.291 313 W CB -0.118 29.341 29.460 -0.001 0.000 1.159 313 W HN -0.054 nan 8.180 nan 0.000 0.478 314 M N 0.850 120.564 119.600 0.190 0.000 2.213 314 M HA -0.161 4.346 4.480 0.045 0.000 0.263 314 M C 2.126 178.417 176.300 -0.014 0.000 1.062 314 M CA 1.987 57.323 55.300 0.060 0.000 1.105 314 M CB -1.831 30.853 32.600 0.141 0.000 1.385 314 M HN 0.097 nan 8.290 nan 0.000 0.417 315 S N -1.001 114.707 115.700 0.013 0.000 2.593 315 S HA 0.283 4.780 4.470 0.045 0.000 0.217 315 S C 1.380 175.940 174.600 -0.067 0.000 0.966 315 S CA 0.515 58.709 58.200 -0.011 0.000 0.914 315 S CB -0.275 62.938 63.200 0.021 0.000 0.776 315 S HN 0.654 nan 8.310 nan 0.000 0.523 316 G N 1.474 110.195 108.800 -0.131 0.000 2.142 316 G HA2 -0.214 3.773 3.960 0.045 0.000 0.225 316 G HA3 -0.214 3.773 3.960 0.045 0.000 0.225 316 G C -0.144 174.649 174.900 -0.179 0.000 1.015 316 G CA -0.193 44.787 45.100 -0.200 0.000 0.716 316 G HN 0.546 nan 8.290 nan 0.000 0.508 317 K N 0.276 120.578 120.400 -0.164 0.000 2.414 317 K HA 0.251 4.598 4.320 0.045 0.000 0.272 317 K C 0.391 176.726 176.600 -0.441 0.000 0.993 317 K CA 0.217 56.316 56.287 -0.313 0.000 0.964 317 K CB 0.838 33.085 32.500 -0.421 0.000 0.925 317 K HN 0.474 nan 8.250 nan 0.000 0.487 318 E N 1.505 121.464 120.200 -0.402 0.000 2.197 318 E HA 0.228 4.605 4.350 0.045 0.000 0.281 318 E C -1.072 175.312 176.600 -0.359 0.000 0.995 318 E CA -0.400 55.863 56.400 -0.229 0.000 0.808 318 E CB 0.686 30.327 29.700 -0.099 0.000 1.093 318 E HN 0.226 nan 8.360 nan 0.000 0.394 319 F N 2.317 122.395 119.950 0.215 0.000 2.458 319 F HA 0.396 4.950 4.527 0.045 0.000 0.336 319 F C 0.222 176.226 175.800 0.339 0.000 1.114 319 F CA -0.839 57.350 58.000 0.315 0.000 0.987 319 F CB 1.468 40.689 39.000 0.368 0.000 1.130 319 F HN 0.171 nan 8.300 nan 0.000 0.458 320 K N 3.448 124.160 120.400 0.520 0.000 2.443 320 K HA 0.694 5.041 4.320 0.045 0.000 0.252 320 K C -1.304 175.408 176.600 0.185 0.000 0.933 320 K CA -0.635 55.836 56.287 0.306 0.000 0.792 320 K CB 1.369 33.985 32.500 0.192 0.000 1.185 320 K HN 0.860 nan 8.250 nan 0.000 0.425 321 c N 1.852 120.320 118.600 -0.220 0.000 2.376 321 c HA 0.678 5.275 4.570 0.045 0.000 0.335 321 c C -0.817 173.105 174.090 -0.280 0.000 1.229 321 c CA -0.936 55.003 56.329 -0.650 0.000 1.867 321 c CB 0.416 42.175 42.510 -1.251 0.000 2.319 321 c HN 0.822 nan 8.230 nan 0.000 0.515 322 K N 2.814 123.097 120.400 -0.195 0.000 2.376 322 K HA 0.681 5.029 4.320 0.045 0.000 0.257 322 K C -1.418 175.113 176.600 -0.114 0.000 0.939 322 K CA -0.479 55.757 56.287 -0.086 0.000 0.809 322 K CB 2.367 34.903 32.500 0.060 0.000 1.121 322 K HN 0.624 nan 8.250 nan 0.000 0.425 323 V N 3.245 123.095 119.914 -0.107 0.000 2.409 323 V HA 0.284 4.431 4.120 0.045 0.000 0.291 323 V C -0.388 175.674 176.094 -0.054 0.000 1.020 323 V CA -0.963 61.283 62.300 -0.090 0.000 0.848 323 V CB 1.451 33.210 31.823 -0.105 0.000 0.990 323 V HN 0.730 nan 8.190 nan 0.000 0.430 324 N N 4.481 123.162 118.700 -0.032 0.000 2.372 324 N HA 0.433 5.200 4.740 0.045 0.000 0.291 324 N C -1.112 174.390 175.510 -0.013 0.000 1.024 324 N CA -0.330 52.709 53.050 -0.019 0.000 0.873 324 N CB 2.260 40.745 38.487 -0.004 0.000 1.206 324 N HN 0.771 nan 8.380 nan 0.000 0.486 325 N N 1.222 119.914 118.700 -0.014 0.000 2.329 325 N HA 0.082 4.849 4.740 0.045 0.000 0.282 325 N C 0.394 175.900 175.510 -0.007 0.000 1.198 325 N CA -0.404 52.641 53.050 -0.007 0.000 0.790 325 N CB 1.985 40.467 38.487 -0.009 0.000 1.579 325 N HN 0.281 nan 8.380 nan 0.000 0.475 326 K N 0.808 121.207 120.400 -0.003 0.000 2.211 326 K HA -0.092 4.256 4.320 0.045 0.000 0.204 326 K C 0.057 176.655 176.600 -0.004 0.000 1.047 326 K CA 1.299 57.584 56.287 -0.002 0.000 0.935 326 K CB 0.056 32.556 32.500 0.000 0.000 0.728 326 K HN 0.545 nan 8.250 nan 0.000 0.452 327 D N 0.454 120.851 120.400 -0.005 0.000 2.328 327 D HA 0.044 4.711 4.640 0.045 0.000 0.221 327 D C 0.046 176.339 176.300 -0.012 0.000 1.072 327 D CA 0.162 54.159 54.000 -0.006 0.000 0.850 327 D CB 0.356 41.155 40.800 -0.003 0.000 0.922 327 D HN 0.163 nan 8.370 nan 0.000 0.516 328 L N 2.208 123.422 121.223 -0.015 0.000 2.282 328 L HA 0.210 4.578 4.340 0.045 0.000 0.288 328 L C -0.948 175.911 176.870 -0.019 0.000 1.033 328 L CA -1.544 53.283 54.840 -0.022 0.000 0.807 328 L CB 1.730 43.771 42.059 -0.030 0.000 1.209 328 L HN -0.241 nan 8.230 nan 0.000 0.423 329 P HA -0.085 nan 4.420 nan 0.000 0.216 329 P C 0.194 177.481 177.300 -0.021 0.000 1.153 329 P CA 0.853 63.942 63.100 -0.018 0.000 0.848 329 P CB 0.248 31.936 31.700 -0.018 0.000 0.787 330 S N -1.899 113.785 115.700 -0.027 0.000 2.546 330 S HA 0.562 5.059 4.470 0.045 0.000 0.274 330 S C -3.130 171.446 174.600 -0.039 0.000 1.121 330 S CA -1.809 56.372 58.200 -0.030 0.000 0.887 330 S CB 1.453 64.634 63.200 -0.032 0.000 1.094 330 S HN -0.172 nan 8.310 nan 0.000 0.474 331 P HA 0.120 nan 4.420 nan 0.000 0.263 331 P C -0.749 176.512 177.300 -0.066 0.000 1.168 331 P CA 0.266 63.337 63.100 -0.048 0.000 0.759 331 P CB 0.093 31.767 31.700 -0.043 0.000 0.782 332 I N 3.008 123.530 120.570 -0.079 0.000 2.365 332 I HA 0.188 4.385 4.170 0.045 0.000 0.291 332 I C 0.927 176.976 176.117 -0.113 0.000 1.004 332 I CA -0.233 61.007 61.300 -0.100 0.000 1.311 332 I CB 0.793 38.721 38.000 -0.120 0.000 1.401 332 I HN 0.238 nan 8.210 nan 0.000 0.491 333 E N 6.661 126.794 120.200 -0.112 0.000 2.210 333 E HA 0.535 4.912 4.350 0.045 0.000 0.266 333 E C -1.015 175.520 176.600 -0.110 0.000 0.883 333 E CA -1.020 55.311 56.400 -0.116 0.000 0.761 333 E CB 2.128 31.759 29.700 -0.114 0.000 1.156 333 E HN 0.348 nan 8.360 nan 0.000 0.412 334 R N 1.284 121.718 120.500 -0.110 0.000 2.686 334 R HA 0.526 4.893 4.340 0.045 0.000 0.286 334 R C -0.522 175.770 176.300 -0.014 0.000 0.969 334 R CA -0.646 55.408 56.100 -0.076 0.000 0.898 334 R CB 2.019 32.257 30.300 -0.103 0.000 1.183 334 R HN 0.736 nan 8.270 nan 0.000 0.456 335 T N -0.905 113.665 114.554 0.028 0.000 2.900 335 T HA 0.746 5.123 4.350 0.045 0.000 0.295 335 T C -0.257 174.525 174.700 0.135 0.000 1.044 335 T CA -0.743 61.416 62.100 0.097 0.000 0.995 335 T CB 1.661 70.562 68.868 0.055 0.000 1.072 335 T HN 0.529 nan 8.240 nan 0.000 0.473 336 I N 1.666 122.382 120.570 0.243 0.000 2.894 336 I HA 0.747 4.944 4.170 0.045 0.000 0.302 336 I C -1.037 175.274 176.117 0.324 0.000 1.188 336 I CA -0.318 61.153 61.300 0.285 0.000 1.014 336 I CB 2.225 40.448 38.000 0.371 0.000 1.242 336 I HN 1.190 nan 8.210 nan 0.000 0.430 337 S N 4.262 120.044 115.700 0.137 0.000 2.588 337 S HA 0.446 4.943 4.470 0.045 0.000 0.269 337 S C -1.165 173.113 174.600 -0.538 0.000 1.157 337 S CA -1.029 57.053 58.200 -0.196 0.000 0.824 337 S CB 1.524 64.634 63.200 -0.151 0.000 1.126 337 S HN 0.680 nan 8.310 nan 0.000 0.464 338 K N 1.671 121.417 120.400 -1.090 0.000 2.383 338 K HA 0.307 4.654 4.320 0.045 0.000 0.286 338 K C 0.184 176.583 176.600 -0.335 0.000 1.051 338 K CA -0.632 55.190 56.287 -0.774 0.000 0.974 338 K CB -0.054 31.827 32.500 -1.032 0.000 0.968 338 K HN 0.681 nan 8.250 nan 0.000 0.475 339 I N 1.980 122.454 120.570 -0.159 0.000 2.496 339 I HA 0.154 4.351 4.170 0.045 0.000 0.285 339 I C -0.272 175.804 176.117 -0.068 0.000 1.080 339 I CA -0.353 60.898 61.300 -0.083 0.000 1.404 339 I CB 0.782 38.769 38.000 -0.021 0.000 1.403 339 I HN 0.506 nan 8.210 nan 0.000 0.539 340 K N 4.979 125.345 120.400 -0.055 0.000 2.270 340 K HA 0.656 5.003 4.320 0.045 0.000 0.276 340 K C -0.074 176.525 176.600 -0.003 0.000 1.023 340 K CA 0.009 56.276 56.287 -0.034 0.000 0.955 340 K CB 1.051 33.532 32.500 -0.033 0.000 0.975 340 K HN 1.019 nan 8.250 nan 0.000 0.471 341 G N 1.995 110.803 108.800 0.013 0.000 2.495 341 G HA2 0.270 4.257 3.960 0.045 0.000 0.294 341 G HA3 0.270 4.257 3.960 0.045 0.000 0.294 341 G C -1.192 173.738 174.900 0.050 0.000 1.397 341 G CA -1.125 43.996 45.100 0.036 0.000 0.790 341 G HN 0.641 nan 8.290 nan 0.000 0.486 342 L N -1.039 120.224 121.223 0.065 0.000 2.483 342 L HA 0.696 5.063 4.340 0.045 0.000 0.276 342 L C -0.207 176.726 176.870 0.106 0.000 1.213 342 L CA -0.773 54.114 54.840 0.078 0.000 0.843 342 L CB 0.449 42.555 42.059 0.078 0.000 1.107 342 L HN 0.185 nan 8.230 nan 0.000 0.487 343 V N 2.644 122.625 119.914 0.112 0.000 2.487 343 V HA 0.626 4.773 4.120 0.045 0.000 0.298 343 V C -0.108 176.086 176.094 0.165 0.000 1.028 343 V CA -0.517 61.876 62.300 0.155 0.000 0.860 343 V CB 1.433 33.333 31.823 0.129 0.000 0.991 343 V HN 0.744 nan 8.190 nan 0.000 0.427 344 R N 3.136 123.769 120.500 0.221 0.000 2.574 344 R HA 0.693 5.060 4.340 0.045 0.000 0.288 344 R C -0.429 175.966 176.300 0.159 0.000 1.004 344 R CA -0.560 55.638 56.100 0.164 0.000 0.895 344 R CB 2.132 32.508 30.300 0.127 0.000 1.191 344 R HN 0.763 nan 8.270 nan 0.000 0.444 345 A N 5.081 127.961 122.820 0.100 0.000 2.401 345 A HA 0.462 4.809 4.320 0.045 0.000 0.259 345 A C -1.905 175.666 177.584 -0.023 0.000 1.103 345 A CA -1.108 50.945 52.037 0.028 0.000 0.789 345 A CB -0.133 18.893 19.000 0.043 0.000 1.035 345 A HN 0.368 nan 8.150 nan 0.000 0.491 346 P HA 0.235 nan 4.420 nan 0.000 0.274 346 P C -0.892 176.354 177.300 -0.089 0.000 1.231 346 P CA -0.142 62.943 63.100 -0.025 0.000 0.790 346 P CB 0.650 32.244 31.700 -0.177 0.000 0.951 347 Q N 0.403 120.145 119.800 -0.097 0.000 2.235 347 Q HA 0.455 4.822 4.340 0.045 0.000 0.250 347 Q C -0.551 175.175 176.000 -0.458 0.000 0.909 347 Q CA -0.457 55.164 55.803 -0.302 0.000 0.910 347 Q CB 1.125 29.678 28.738 -0.308 0.000 1.223 347 Q HN 0.186 nan 8.270 nan 0.000 0.432 348 V N 3.409 122.957 119.914 -0.611 0.000 2.448 348 V HA 0.486 4.633 4.120 0.045 0.000 0.295 348 V C -1.203 174.503 176.094 -0.646 0.000 1.025 348 V CA -0.765 61.241 62.300 -0.490 0.000 0.859 348 V CB 0.530 32.159 31.823 -0.324 0.000 0.988 348 V HN 0.621 nan 8.190 nan 0.000 0.431 349 Y N 4.000 124.277 120.300 -0.039 0.000 2.536 349 Y HA 0.711 5.282 4.550 0.035 0.000 0.347 349 Y C -0.066 175.845 175.900 0.018 0.000 1.000 349 Y CA -1.155 56.941 58.100 -0.007 0.000 1.051 349 Y CB 1.937 40.397 38.460 -0.001 0.000 1.259 349 Y HN 0.422 nan 8.280 nan 0.000 0.468 350 I N 3.852 124.553 120.570 0.220 0.000 2.406 350 I HA 0.401 4.598 4.170 0.045 0.000 0.290 350 I C -1.124 175.107 176.117 0.191 0.000 0.999 350 I CA -0.701 60.725 61.300 0.209 0.000 1.124 350 I CB 1.527 39.662 38.000 0.225 0.000 1.289 350 I HN 0.328 nan 8.210 nan 0.000 0.441 351 L N 7.942 129.264 121.223 0.164 0.000 2.287 351 L HA 0.517 4.884 4.340 0.045 0.000 0.287 351 L C -2.163 174.718 176.870 0.018 0.000 1.022 351 L CA -1.860 53.038 54.840 0.097 0.000 0.814 351 L CB 1.127 43.245 42.059 0.099 0.000 1.217 351 L HN 0.294 nan 8.230 nan 0.000 0.420 352 P HA 0.188 nan 4.420 nan 0.000 0.271 352 P C -2.620 174.523 177.300 -0.262 0.000 1.244 352 P CA -1.393 61.615 63.100 -0.154 0.000 0.793 352 P CB -0.515 31.216 31.700 0.051 0.000 0.984 353 P HA 0.139 nan 4.420 nan 0.000 0.268 353 P C -2.065 175.124 177.300 -0.185 0.000 1.204 353 P CA -0.806 62.063 63.100 -0.385 0.000 0.768 353 P CB -1.227 30.132 31.700 -0.570 0.000 0.842 354 P HA -0.044 nan 4.420 nan 0.000 0.266 354 P C 0.574 177.845 177.300 -0.049 0.000 1.195 354 P CA 0.139 63.197 63.100 -0.070 0.000 0.768 354 P CB 0.628 32.288 31.700 -0.065 0.000 0.838 355 A N 3.884 126.692 122.820 -0.020 0.000 1.927 355 A HA -0.229 4.118 4.320 0.045 0.000 0.220 355 A C 1.853 179.433 177.584 -0.005 0.000 1.185 355 A CA 1.577 53.614 52.037 0.000 0.000 0.639 355 A CB -0.952 18.054 19.000 0.009 0.000 0.820 355 A HN 0.582 nan 8.150 nan 0.000 0.451 356 E N -0.740 119.451 120.200 -0.015 0.000 2.516 356 E HA -0.128 4.249 4.350 0.045 0.000 0.199 356 E C 1.759 178.345 176.600 -0.022 0.000 1.069 356 E CA 0.643 57.034 56.400 -0.015 0.000 0.876 356 E CB -0.054 29.636 29.700 -0.018 0.000 0.843 356 E HN 0.834 nan 8.360 nan 0.000 0.530 357 Q N -0.077 119.702 119.800 -0.035 0.000 2.396 357 Q HA 0.111 4.478 4.340 0.045 0.000 0.209 357 Q C 1.993 177.973 176.000 -0.033 0.000 0.906 357 Q CA -0.113 55.662 55.803 -0.048 0.000 0.927 357 Q CB 0.372 29.060 28.738 -0.083 0.000 1.069 357 Q HN 0.246 nan 8.270 nan 0.000 0.523 358 L N 0.201 121.417 121.223 -0.011 0.000 2.353 358 L HA -0.115 4.252 4.340 0.045 0.000 0.220 358 L C 1.940 178.829 176.870 0.032 0.000 1.133 358 L CA 0.778 55.635 54.840 0.029 0.000 0.798 358 L CB -0.063 42.034 42.059 0.063 0.000 0.922 358 L HN 0.137 nan 8.230 nan 0.000 0.445 359 S N -1.014 114.695 115.700 0.015 0.000 2.461 359 S HA 0.047 4.544 4.470 0.045 0.000 0.228 359 S C 1.026 175.631 174.600 0.009 0.000 1.005 359 S CA 0.325 58.533 58.200 0.014 0.000 0.942 359 S CB -0.061 63.143 63.200 0.007 0.000 0.776 359 S HN 0.383 nan 8.310 nan 0.000 0.514 360 R N 1.249 121.749 120.500 0.001 0.000 2.574 360 R HA 0.352 4.719 4.340 0.045 0.000 0.266 360 R C 0.913 177.215 176.300 0.004 0.000 1.157 360 R CA -0.343 55.754 56.100 -0.004 0.000 1.187 360 R CB 0.393 30.682 30.300 -0.018 0.000 1.179 360 R HN 0.065 nan 8.270 nan 0.000 0.600 361 K N 0.213 120.613 120.400 0.000 0.000 2.323 361 K HA 0.031 4.378 4.320 0.045 0.000 0.197 361 K C -0.484 176.118 176.600 0.004 0.000 1.043 361 K CA 0.758 57.050 56.287 0.008 0.000 0.997 361 K CB 0.321 32.824 32.500 0.005 0.000 0.807 361 K HN 0.506 nan 8.250 nan 0.000 0.497 362 D N 0.395 120.787 120.400 -0.014 0.000 2.362 362 D HA 0.210 4.877 4.640 0.045 0.000 0.247 362 D C -1.007 175.255 176.300 -0.063 0.000 1.050 362 D CA -0.612 53.369 54.000 -0.032 0.000 0.839 362 D CB 2.301 43.078 40.800 -0.038 0.000 1.283 362 D HN -0.152 nan 8.370 nan 0.000 0.477 363 V N -1.019 118.835 119.914 -0.100 0.000 3.019 363 V HA 0.814 4.961 4.120 0.045 0.000 0.317 363 V C -0.394 175.554 176.094 -0.244 0.000 1.094 363 V CA -0.754 61.435 62.300 -0.185 0.000 1.000 363 V CB 2.082 33.742 31.823 -0.271 0.000 1.060 363 V HN 0.459 nan 8.190 nan 0.000 0.443 364 S N 2.904 118.437 115.700 -0.279 0.000 2.456 364 S HA 0.720 5.218 4.470 0.045 0.000 0.316 364 S C -0.746 173.626 174.600 -0.380 0.000 1.089 364 S CA -0.342 57.691 58.200 -0.278 0.000 1.101 364 S CB 1.136 64.227 63.200 -0.182 0.000 0.995 364 S HN 0.795 nan 8.310 nan 0.000 0.468 365 L N 3.691 124.642 121.223 -0.453 0.000 2.307 365 L HA 0.592 4.959 4.340 0.045 0.000 0.284 365 L C -0.302 176.454 176.870 -0.190 0.000 1.023 365 L CA 0.269 54.835 54.840 -0.457 0.000 0.810 365 L CB 1.416 43.051 42.059 -0.707 0.000 1.231 365 L HN 0.574 nan 8.230 nan 0.000 0.423 366 T N 3.918 118.493 114.554 0.034 0.000 2.779 366 T HA 0.273 4.650 4.350 0.045 0.000 0.280 366 T C -0.846 174.090 174.700 0.393 0.000 0.987 366 T CA -0.266 61.977 62.100 0.237 0.000 0.966 366 T CB 0.821 69.808 68.868 0.198 0.000 0.933 366 T HN 0.695 nan 8.240 nan 0.000 0.442 367 c N 5.775 124.673 118.600 0.496 0.000 2.255 367 c HA 0.697 5.294 4.570 0.045 0.000 0.326 367 c C -0.135 174.058 174.090 0.172 0.000 1.258 367 c CA -0.902 55.576 56.329 0.248 0.000 1.676 367 c CB -1.384 41.108 42.510 -0.030 0.000 2.314 367 c HN 0.813 nan 8.230 nan 0.000 0.509 368 L N 8.285 129.567 121.223 0.097 0.000 2.265 368 L HA 0.672 5.039 4.340 0.045 0.000 0.289 368 L C -0.588 176.270 176.870 -0.020 0.000 1.033 368 L CA 0.277 55.065 54.840 -0.087 0.000 0.814 368 L CB 1.176 43.178 42.059 -0.095 0.000 1.203 368 L HN 0.514 nan 8.230 nan 0.000 0.423 369 V N 6.103 126.011 119.914 -0.010 0.000 2.417 369 V HA 0.683 4.831 4.120 0.045 0.000 0.291 369 V C -0.339 175.923 176.094 0.280 0.000 1.024 369 V CA -0.590 61.746 62.300 0.060 0.000 0.861 369 V CB 1.597 33.402 31.823 -0.030 0.000 0.985 369 V HN 0.608 nan 8.190 nan 0.000 0.436 370 V N 3.736 123.795 119.914 0.241 0.000 3.049 370 V HA 0.868 5.015 4.120 0.045 0.000 0.309 370 V C 0.619 176.814 176.094 0.168 0.000 1.148 370 V CA 0.536 62.958 62.300 0.203 0.000 0.990 370 V CB 2.026 33.918 31.823 0.116 0.000 1.039 370 V HN 1.300 nan 8.190 nan 0.000 0.430 371 G N 4.262 113.080 108.800 0.029 0.000 2.149 371 G HA2 -0.198 3.789 3.960 0.045 0.000 0.235 371 G HA3 -0.198 3.789 3.960 0.045 0.000 0.235 371 G C -0.435 174.493 174.900 0.047 0.000 1.018 371 G CA 0.482 45.592 45.100 0.017 0.000 0.728 371 G HN 1.747 nan 8.290 nan 0.000 0.508 372 F N -0.401 119.560 119.950 0.018 0.000 2.492 372 F HA 0.857 5.411 4.527 0.045 0.000 0.327 372 F C -0.285 175.598 175.800 0.139 0.000 1.079 372 F CA -2.092 55.867 58.000 -0.068 0.000 0.967 372 F CB 1.348 40.094 39.000 -0.423 0.000 1.169 372 F HN -0.020 nan 8.300 nan 0.000 0.472 373 N N 2.173 121.097 118.700 0.373 0.000 2.287 373 N HA 0.495 5.262 4.740 0.045 0.000 0.289 373 N C -2.945 172.817 175.510 0.419 0.000 1.066 373 N CA -1.619 51.652 53.050 0.368 0.000 0.841 373 N CB 2.786 41.419 38.487 0.245 0.000 1.599 373 N HN 0.388 nan 8.380 nan 0.000 0.476 374 P HA 0.152 nan 4.420 nan 0.000 0.277 374 P C 0.162 177.525 177.300 0.105 0.000 1.276 374 P CA -0.282 62.900 63.100 0.137 0.000 0.788 374 P CB 0.485 32.207 31.700 0.038 0.000 1.114 375 G N 0.172 108.683 108.800 -0.481 0.000 3.471 375 G HA2 0.083 4.070 3.960 0.045 0.000 0.254 375 G HA3 0.083 4.070 3.960 0.045 0.000 0.254 375 G C -0.422 174.402 174.900 -0.126 0.000 1.199 375 G CA -0.163 44.546 45.100 -0.651 0.000 1.683 375 G HN 0.367 nan 8.290 nan 0.000 0.625 376 D N 0.416 120.836 120.400 0.034 0.000 2.492 376 D HA 0.522 5.190 4.640 0.045 0.000 0.248 376 D C -0.777 175.517 176.300 -0.010 0.000 1.101 376 D CA -0.180 53.818 54.000 -0.002 0.000 0.840 376 D CB 2.694 43.476 40.800 -0.031 0.000 1.209 376 D HN 0.177 nan 8.370 nan 0.000 0.524 377 I N 0.286 120.832 120.570 -0.040 0.000 2.908 377 I HA 0.211 4.408 4.170 0.045 0.000 0.300 377 I C -1.512 174.555 176.117 -0.083 0.000 1.385 377 I CA -0.385 60.847 61.300 -0.113 0.000 1.004 377 I CB 2.254 40.023 38.000 -0.384 0.000 1.309 377 I HN 0.211 nan 8.210 nan 0.000 0.449 378 S N 5.015 120.665 115.700 -0.083 0.000 2.454 378 S HA 0.812 5.309 4.470 0.045 0.000 0.306 378 S C -1.399 173.159 174.600 -0.069 0.000 1.100 378 S CA -0.396 57.778 58.200 -0.044 0.000 1.087 378 S CB 1.283 64.471 63.200 -0.020 0.000 1.019 378 S HN 0.367 nan 8.310 nan 0.000 0.480 379 V N 5.249 125.137 119.914 -0.043 0.000 2.525 379 V HA 0.587 4.734 4.120 0.045 0.000 0.299 379 V C -0.460 175.559 176.094 -0.125 0.000 1.034 379 V CA -0.621 61.605 62.300 -0.123 0.000 0.863 379 V CB 1.592 33.341 31.823 -0.124 0.000 0.999 379 V HN 0.935 nan 8.190 nan 0.000 0.423 380 E N 2.496 122.530 120.200 -0.276 0.000 2.416 380 E HA 0.542 4.919 4.350 0.045 0.000 0.273 380 E C -1.814 174.487 176.600 -0.498 0.000 0.935 380 E CA -0.778 55.422 56.400 -0.333 0.000 0.784 380 E CB 2.921 32.597 29.700 -0.039 0.000 1.301 380 E HN 0.582 nan 8.360 nan 0.000 0.454 381 W N 0.988 122.031 121.300 -0.428 0.000 2.702 381 W HA 0.394 5.074 4.660 0.033 0.000 0.331 381 W C -0.297 176.207 176.519 -0.024 0.000 1.049 381 W CA -0.273 56.939 57.345 -0.222 0.000 1.230 381 W CB 2.095 31.371 29.460 -0.307 0.000 1.408 381 W HN 0.398 nan 8.180 nan 0.000 0.492 382 T N -0.862 113.890 114.554 0.329 0.000 2.916 382 T HA 0.787 5.164 4.350 0.045 0.000 0.292 382 T C -0.485 174.397 174.700 0.304 0.000 1.055 382 T CA -1.030 61.233 62.100 0.271 0.000 1.009 382 T CB 1.583 70.547 68.868 0.160 0.000 1.118 382 T HN 0.344 nan 8.240 nan 0.000 0.497 383 S N 0.466 116.268 115.700 0.170 0.000 2.756 383 S HA 0.484 4.981 4.470 0.045 0.000 0.303 383 S C -0.364 174.240 174.600 0.007 0.000 1.135 383 S CA -1.014 57.142 58.200 -0.073 0.000 1.066 383 S CB -0.056 62.908 63.200 -0.393 0.000 1.008 383 S HN 0.958 nan 8.310 nan 0.000 0.482 384 N N 2.079 120.777 118.700 -0.002 0.000 2.740 384 N HA -0.178 4.589 4.740 0.045 0.000 0.248 384 N C 0.983 176.579 175.510 0.143 0.000 1.062 384 N CA 0.806 53.896 53.050 0.067 0.000 0.704 384 N CB -1.426 37.088 38.487 0.044 0.000 0.968 384 N HN 1.613 nan 8.380 nan 0.000 0.547 385 G N -1.547 107.302 108.800 0.082 0.000 2.245 385 G HA2 -0.373 3.614 3.960 0.045 0.000 0.264 385 G HA3 -0.373 3.614 3.960 0.045 0.000 0.264 385 G C -0.090 174.786 174.900 -0.039 0.000 0.985 385 G CA 0.579 45.685 45.100 0.010 0.000 0.625 385 G HN 0.694 nan 8.290 nan 0.000 0.536 386 H N 1.060 120.145 119.070 0.025 0.000 2.548 386 H HA 0.367 4.948 4.556 0.042 0.000 0.331 386 H C 0.123 175.497 175.328 0.077 0.000 1.093 386 H CA 0.466 56.538 56.048 0.040 0.000 1.367 386 H CB 0.924 30.702 29.762 0.026 0.000 1.455 386 H HN 0.106 nan 8.280 nan 0.000 0.519 387 T N 4.580 119.238 114.554 0.174 0.000 2.799 387 T HA 0.027 4.404 4.350 0.045 0.000 0.296 387 T C 0.515 175.346 174.700 0.218 0.000 0.947 387 T CA -0.369 61.836 62.100 0.176 0.000 1.141 387 T CB 0.323 69.271 68.868 0.133 0.000 0.891 387 T HN 0.398 nan 8.240 nan 0.000 0.533 388 E N 3.046 123.404 120.200 0.264 0.000 2.174 388 E HA 0.192 4.570 4.350 0.045 0.000 0.282 388 E C 0.365 177.194 176.600 0.382 0.000 0.992 388 E CA -0.307 56.265 56.400 0.288 0.000 0.803 388 E CB 1.904 31.790 29.700 0.310 0.000 1.090 388 E HN 0.605 nan 8.360 nan 0.000 0.396 389 E N 1.825 122.207 120.200 0.303 0.000 2.511 389 E HA 0.029 4.406 4.350 0.045 0.000 0.209 389 E C 0.218 176.911 176.600 0.155 0.000 0.986 389 E CA 0.092 56.657 56.400 0.277 0.000 0.974 389 E CB 0.279 30.063 29.700 0.140 0.000 1.030 389 E HN 0.346 nan 8.360 nan 0.000 0.490 390 N N 0.755 119.555 118.700 0.167 0.000 3.298 390 N HA 0.069 4.836 4.740 0.045 0.000 0.292 390 N C -1.332 174.231 175.510 0.087 0.000 1.271 390 N CA -0.145 52.940 53.050 0.058 0.000 1.184 390 N CB 0.057 38.559 38.487 0.024 0.000 1.452 390 N HN 0.066 nan 8.380 nan 0.000 0.534 391 Y N -0.982 119.311 120.300 -0.011 0.000 2.588 391 Y HA 0.597 5.178 4.550 0.051 0.000 0.343 391 Y C -1.584 174.354 175.900 0.063 0.000 1.065 391 Y CA -1.223 56.874 58.100 -0.005 0.000 1.038 391 Y CB 1.100 39.587 38.460 0.045 0.000 1.297 391 Y HN -0.215 nan 8.280 nan 0.000 0.467 392 K N 2.345 122.836 120.400 0.152 0.000 2.468 392 K HA 0.350 4.697 4.320 0.045 0.000 0.252 392 K C -1.774 174.978 176.600 0.254 0.000 0.932 392 K CA -0.714 55.625 56.287 0.087 0.000 0.794 392 K CB 2.526 35.042 32.500 0.027 0.000 1.241 392 K HN 0.812 nan 8.250 nan 0.000 0.428 393 D N 1.170 121.708 120.400 0.230 0.000 2.217 393 D HA 0.237 4.904 4.640 0.045 0.000 0.248 393 D C 0.311 176.713 176.300 0.170 0.000 1.008 393 D CA -0.187 53.963 54.000 0.251 0.000 0.914 393 D CB 1.601 42.544 40.800 0.238 0.000 1.182 393 D HN 0.531 nan 8.370 nan 0.000 0.451 394 T N -2.226 112.440 114.554 0.188 0.000 2.816 394 T HA 0.624 5.001 4.350 0.045 0.000 0.282 394 T C 0.389 175.153 174.700 0.107 0.000 0.993 394 T CA -0.862 61.321 62.100 0.138 0.000 0.994 394 T CB 0.990 69.960 68.868 0.171 0.000 1.025 394 T HN 0.362 nan 8.240 nan 0.000 0.529 395 A N 1.502 124.363 122.820 0.069 0.000 2.313 395 A HA 0.605 4.952 4.320 0.045 0.000 0.261 395 A C -2.375 175.244 177.584 0.057 0.000 1.090 395 A CA -1.698 50.376 52.037 0.062 0.000 0.807 395 A CB -0.893 18.135 19.000 0.046 0.000 1.055 395 A HN 0.730 nan 8.150 nan 0.000 0.492 396 P HA 0.289 nan 4.420 nan 0.000 0.268 396 P C -0.995 176.337 177.300 0.054 0.000 1.204 396 P CA 0.072 63.252 63.100 0.133 0.000 0.768 396 P CB 0.725 32.558 31.700 0.222 0.000 0.842 397 V N 4.772 124.539 119.914 -0.246 0.000 2.459 397 V HA 0.204 4.351 4.120 0.045 0.000 0.295 397 V C 0.216 176.069 176.094 -0.401 0.000 1.029 397 V CA -0.920 61.146 62.300 -0.390 0.000 0.874 397 V CB 1.588 32.936 31.823 -0.792 0.000 0.985 397 V HN 0.389 nan 8.190 nan 0.000 0.438 398 L N 4.541 125.534 121.223 -0.384 0.000 2.500 398 L HA 0.279 4.646 4.340 0.045 0.000 0.272 398 L C 0.239 176.963 176.870 -0.244 0.000 1.149 398 L CA 0.850 55.287 54.840 -0.671 0.000 0.897 398 L CB 0.107 41.833 42.059 -0.556 0.000 1.178 398 L HN 0.700 nan 8.230 nan 0.000 0.473 399 D N 1.969 122.271 120.400 -0.164 0.000 2.478 399 D HA 0.212 4.879 4.640 0.045 0.000 0.269 399 D C 1.006 177.289 176.300 -0.029 0.000 1.232 399 D CA -0.019 54.024 54.000 0.072 0.000 1.059 399 D CB 1.710 42.575 40.800 0.109 0.000 1.104 399 D HN 0.643 nan 8.370 nan 0.000 0.566 400 S N -0.325 115.368 115.700 -0.013 0.000 2.368 400 S HA -0.173 4.324 4.470 0.045 0.000 0.225 400 S C 1.007 175.583 174.600 -0.039 0.000 1.030 400 S CA 1.351 59.535 58.200 -0.028 0.000 0.999 400 S CB -0.234 62.949 63.200 -0.030 0.000 0.844 400 S HN 0.626 nan 8.310 nan 0.000 0.459 401 D N 0.383 120.757 120.400 -0.043 0.000 2.325 401 D HA 0.211 4.878 4.640 0.045 0.000 0.234 401 D C 1.203 177.476 176.300 -0.046 0.000 1.122 401 D CA 0.638 54.616 54.000 -0.038 0.000 0.850 401 D CB -0.649 40.133 40.800 -0.030 0.000 0.921 401 D HN 0.417 nan 8.370 nan 0.000 0.513 402 G N 0.157 108.912 108.800 -0.075 0.000 2.184 402 G HA2 -0.311 3.676 3.960 0.045 0.000 0.264 402 G HA3 -0.311 3.676 3.960 0.045 0.000 0.264 402 G C 0.476 175.297 174.900 -0.132 0.000 0.975 402 G CA 0.670 45.714 45.100 -0.094 0.000 0.642 402 G HN 0.810 nan 8.290 nan 0.000 0.536 403 S N -0.966 114.652 115.700 -0.137 0.000 2.758 403 S HA 0.822 5.319 4.470 0.045 0.000 0.292 403 S C -0.184 174.211 174.600 -0.341 0.000 1.131 403 S CA -0.888 57.226 58.200 -0.144 0.000 0.997 403 S CB 1.528 64.683 63.200 -0.075 0.000 1.111 403 S HN 0.387 nan 8.310 nan 0.000 0.552 404 Y N 0.350 120.366 120.300 -0.474 0.000 2.457 404 Y HA 0.644 5.221 4.550 0.044 0.000 0.333 404 Y C -0.101 175.314 175.900 -0.807 0.000 1.119 404 Y CA -0.997 56.693 58.100 -0.683 0.000 1.143 404 Y CB 1.471 39.430 38.460 -0.835 0.000 1.230 404 Y HN 0.765 nan 8.280 nan 0.000 0.469 405 F N 1.005 120.756 119.950 -0.332 0.000 2.588 405 F HA 0.838 5.391 4.527 0.044 0.000 0.314 405 F C -1.697 174.202 175.800 0.165 0.000 1.069 405 F CA -1.470 56.461 58.000 -0.116 0.000 0.931 405 F CB 1.444 40.389 39.000 -0.091 0.000 1.260 405 F HN 0.384 nan 8.300 nan 0.000 0.465 406 I N 2.024 122.816 120.570 0.369 0.000 2.769 406 I HA 0.517 4.714 4.170 0.045 0.000 0.298 406 I C -1.892 174.357 176.117 0.220 0.000 1.128 406 I CA -0.925 60.531 61.300 0.260 0.000 1.031 406 I CB 2.316 40.488 38.000 0.287 0.000 1.235 406 I HN 0.761 nan 8.210 nan 0.000 0.423 407 Y N 4.136 124.596 120.300 0.266 0.000 2.429 407 Y HA 0.524 5.101 4.550 0.044 0.000 0.342 407 Y C 0.044 176.076 175.900 0.220 0.000 1.004 407 Y CA -0.385 57.862 58.100 0.245 0.000 1.075 407 Y CB 2.191 40.791 38.460 0.233 0.000 1.214 407 Y HN 0.387 nan 8.280 nan 0.000 0.455 408 S N 3.155 119.109 115.700 0.425 0.000 2.502 408 S HA 0.496 4.993 4.470 0.045 0.000 0.304 408 S C -1.282 173.609 174.600 0.485 0.000 1.097 408 S CA -0.846 57.624 58.200 0.450 0.000 1.045 408 S CB 0.672 64.136 63.200 0.439 0.000 1.019 408 S HN 0.639 nan 8.310 nan 0.000 0.481 409 K N 4.450 125.064 120.400 0.357 0.000 2.483 409 K HA 0.494 4.841 4.320 0.045 0.000 0.256 409 K C -1.393 175.196 176.600 -0.019 0.000 0.961 409 K CA -0.795 55.575 56.287 0.139 0.000 0.873 409 K CB 0.950 33.493 32.500 0.072 0.000 1.107 409 K HN 0.523 nan 8.250 nan 0.000 0.432 410 L N 4.853 125.854 121.223 -0.370 0.000 2.265 410 L HA 0.405 4.772 4.340 0.045 0.000 0.288 410 L C -1.145 175.483 176.870 -0.404 0.000 1.058 410 L CA -0.050 54.414 54.840 -0.626 0.000 0.809 410 L CB 0.782 41.942 42.059 -1.498 0.000 1.179 410 L HN 0.591 nan 8.230 nan 0.000 0.429 411 N N 7.525 126.085 118.700 -0.234 0.000 2.430 411 N HA 0.689 5.456 4.740 0.045 0.000 0.292 411 N C -0.635 174.788 175.510 -0.145 0.000 1.051 411 N CA -0.251 52.695 53.050 -0.173 0.000 0.917 411 N CB 1.779 40.206 38.487 -0.099 0.000 1.164 411 N HN 0.784 nan 8.380 nan 0.000 0.484 412 M N -1.152 118.369 119.600 -0.132 0.000 2.643 412 M HA 0.452 4.959 4.480 0.045 0.000 0.276 412 M C -1.362 174.923 176.300 -0.025 0.000 1.200 412 M CA -1.011 54.253 55.300 -0.060 0.000 0.863 412 M CB 1.866 34.433 32.600 -0.054 0.000 1.711 412 M HN -0.109 nan 8.290 nan 0.000 0.492 413 K N 1.547 121.959 120.400 0.020 0.000 2.469 413 K HA 0.116 4.463 4.320 0.045 0.000 0.274 413 K C 0.801 177.448 176.600 0.077 0.000 0.983 413 K CA 0.517 56.827 56.287 0.038 0.000 0.974 413 K CB 0.719 33.246 32.500 0.045 0.000 0.913 413 K HN 0.857 nan 8.250 nan 0.000 0.493 414 T N 0.536 115.135 114.554 0.074 0.000 2.759 414 T HA -0.178 4.200 4.350 0.045 0.000 0.269 414 T C 1.964 176.766 174.700 0.170 0.000 1.042 414 T CA 1.969 64.150 62.100 0.135 0.000 1.140 414 T CB -0.108 68.819 68.868 0.099 0.000 0.864 414 T HN 0.708 nan 8.240 nan 0.000 0.455 415 S N 2.184 117.948 115.700 0.107 0.000 2.348 415 S HA -0.181 4.316 4.470 0.045 0.000 0.221 415 S C 1.974 176.634 174.600 0.101 0.000 1.033 415 S CA 1.375 59.624 58.200 0.082 0.000 1.010 415 S CB -0.495 62.735 63.200 0.050 0.000 0.891 415 S HN 0.528 nan 8.310 nan 0.000 0.442 416 K N 0.828 121.306 120.400 0.130 0.000 2.059 416 K HA -0.212 4.135 4.320 0.045 0.000 0.212 416 K C 2.113 178.892 176.600 0.297 0.000 1.050 416 K CA 1.793 58.190 56.287 0.183 0.000 0.927 416 K CB -0.533 32.085 32.500 0.197 0.000 0.714 416 K HN 0.723 nan 8.250 nan 0.000 0.447 417 W N 1.417 122.782 121.300 0.109 0.000 2.321 417 W HA -0.262 4.419 4.660 0.035 0.000 0.306 417 W C 1.451 178.052 176.519 0.137 0.000 1.217 417 W CA 1.910 59.323 57.345 0.113 0.000 1.257 417 W CB -0.011 29.435 29.460 -0.024 0.000 1.145 417 W HN 0.236 nan 8.180 nan 0.000 0.509 418 E N 0.598 120.723 120.200 -0.126 0.000 2.170 418 E HA -0.177 4.201 4.350 0.045 0.000 0.191 418 E C 2.267 178.753 176.600 -0.191 0.000 0.981 418 E CA 1.763 57.996 56.400 -0.277 0.000 0.830 418 E CB -0.310 29.331 29.700 -0.097 0.000 0.775 418 E HN 0.315 nan 8.360 nan 0.000 0.470 419 K N -0.635 119.715 120.400 -0.083 0.000 2.284 419 K HA 0.074 4.422 4.320 0.045 0.000 0.198 419 K C 0.114 176.665 176.600 -0.082 0.000 1.048 419 K CA 0.525 56.771 56.287 -0.068 0.000 0.987 419 K CB 0.022 32.504 32.500 -0.030 0.000 0.800 419 K HN -0.111 nan 8.250 nan 0.000 0.486 420 T N 2.456 116.973 114.554 -0.062 0.000 2.901 420 T HA -0.034 4.343 4.350 0.045 0.000 0.301 420 T C 0.511 175.109 174.700 -0.170 0.000 1.012 420 T CA -0.187 61.837 62.100 -0.128 0.000 1.135 420 T CB 1.341 70.098 68.868 -0.186 0.000 0.936 420 T HN 0.172 nan 8.240 nan 0.000 0.539 421 D N 1.208 121.503 120.400 -0.176 0.000 2.123 421 D HA -0.045 4.622 4.640 0.045 0.000 0.200 421 D C 0.851 177.079 176.300 -0.120 0.000 0.976 421 D CA 0.872 54.794 54.000 -0.130 0.000 0.831 421 D CB 0.402 41.145 40.800 -0.094 0.000 0.974 421 D HN 0.634 nan 8.370 nan 0.000 0.469 422 S N -1.378 114.204 115.700 -0.196 0.000 2.550 422 S HA 0.572 5.069 4.470 0.045 0.000 0.270 422 S C -1.188 173.247 174.600 -0.275 0.000 1.145 422 S CA -0.932 57.209 58.200 -0.099 0.000 0.852 422 S CB 1.345 64.530 63.200 -0.024 0.000 1.119 422 S HN -0.024 nan 8.310 nan 0.000 0.465 423 F N 0.901 120.974 119.950 0.205 0.000 2.556 423 F HA 0.697 5.243 4.527 0.032 0.000 0.314 423 F C 0.145 176.125 175.800 0.300 0.000 1.106 423 F CA -0.380 57.802 58.000 0.304 0.000 0.911 423 F CB 2.822 42.065 39.000 0.405 0.000 1.190 423 F HN 0.681 nan 8.300 nan 0.000 0.448 424 S N 1.415 117.387 115.700 0.454 0.000 2.532 424 S HA 0.345 4.842 4.470 0.045 0.000 0.299 424 S C -1.241 173.304 174.600 -0.092 0.000 1.105 424 S CA -0.661 57.641 58.200 0.170 0.000 1.018 424 S CB 1.676 64.929 63.200 0.089 0.000 1.021 424 S HN 0.752 nan 8.310 nan 0.000 0.483 425 c N 4.227 122.587 118.600 -0.401 0.000 2.246 425 c HA 0.471 5.068 4.570 0.045 0.000 0.329 425 c C -0.226 173.582 174.090 -0.470 0.000 1.221 425 c CA -0.787 55.056 56.329 -0.810 0.000 1.697 425 c CB -1.792 40.231 42.510 -0.811 0.000 2.312 425 c HN 0.908 nan 8.230 nan 0.000 0.509 426 N N 4.013 122.469 118.700 -0.407 0.000 2.457 426 N HA 0.522 5.289 4.740 0.045 0.000 0.250 426 N C -1.067 174.310 175.510 -0.221 0.000 0.982 426 N CA -0.367 52.544 53.050 -0.231 0.000 0.941 426 N CB 1.584 40.087 38.487 0.027 0.000 1.120 426 N HN 0.447 nan 8.380 nan 0.000 0.505 427 V N 2.708 122.448 119.914 -0.289 0.000 2.417 427 V HA 0.473 4.620 4.120 0.045 0.000 0.291 427 V C 0.013 176.052 176.094 -0.092 0.000 1.024 427 V CA -0.715 61.455 62.300 -0.216 0.000 0.861 427 V CB 1.323 32.981 31.823 -0.275 0.000 0.985 427 V HN 0.612 nan 8.190 nan 0.000 0.436 428 R N 2.847 123.337 120.500 -0.015 0.000 2.439 428 R HA 0.714 5.081 4.340 0.045 0.000 0.310 428 R C -1.151 175.163 176.300 0.023 0.000 0.955 428 R CA -0.768 55.373 56.100 0.069 0.000 0.853 428 R CB 1.905 32.261 30.300 0.094 0.000 1.171 428 R HN 0.912 nan 8.270 nan 0.000 0.449 429 H N 0.272 119.306 119.070 -0.059 0.000 3.079 429 H HA 0.034 4.617 4.556 0.046 0.000 0.356 429 H C 0.248 175.567 175.328 -0.016 0.000 1.221 429 H CA -0.578 55.407 56.048 -0.104 0.000 1.185 429 H CB 1.572 31.225 29.762 -0.182 0.000 1.882 429 H HN 0.720 nan 8.280 nan 0.000 0.543 430 E N 2.046 121.937 120.200 -0.515 0.000 2.418 430 E HA -0.018 4.359 4.350 0.045 0.000 0.197 430 E C 1.123 177.832 176.600 0.181 0.000 1.026 430 E CA 0.844 57.113 56.400 -0.218 0.000 0.862 430 E CB 0.184 29.687 29.700 -0.328 0.000 0.799 430 E HN 0.682 nan 8.360 nan 0.000 0.518 431 G N 1.313 110.345 108.800 0.387 0.000 2.712 431 G HA2 0.076 4.063 3.960 0.045 0.000 0.212 431 G HA3 0.076 4.063 3.960 0.045 0.000 0.212 431 G C 0.723 175.782 174.900 0.266 0.000 1.142 431 G CA -0.256 45.073 45.100 0.383 0.000 0.789 431 G HN 0.073 nan 8.290 nan 0.000 0.535 432 L N 0.716 122.109 121.223 0.283 0.000 2.350 432 L HA 0.267 4.634 4.340 0.045 0.000 0.275 432 L C 0.725 177.669 176.870 0.123 0.000 1.099 432 L CA -0.721 54.214 54.840 0.159 0.000 0.808 432 L CB 1.345 43.482 42.059 0.130 0.000 1.149 432 L HN -0.007 nan 8.230 nan 0.000 0.442 433 K N 3.392 123.818 120.400 0.044 0.000 2.472 433 K HA -0.049 4.299 4.320 0.045 0.000 0.280 433 K C 0.323 176.911 176.600 -0.019 0.000 1.028 433 K CA 0.522 56.803 56.287 -0.010 0.000 1.045 433 K CB -0.096 32.397 32.500 -0.011 0.000 0.902 433 K HN 0.729 nan 8.250 nan 0.000 0.478 434 N N 3.081 121.704 118.700 -0.129 0.000 2.800 434 N HA -0.230 4.537 4.740 0.045 0.000 0.250 434 N C -0.989 174.517 175.510 -0.006 0.000 1.078 434 N CA 0.658 53.626 53.050 -0.137 0.000 0.804 434 N CB -1.099 37.380 38.487 -0.012 0.000 1.135 434 N HN 0.704 nan 8.380 nan 0.000 0.565 435 Y N -2.992 117.354 120.300 0.076 0.000 3.721 435 Y HA -0.285 4.292 4.550 0.044 0.000 0.218 435 Y C -0.390 175.602 175.900 0.154 0.000 1.188 435 Y CA 1.278 59.429 58.100 0.084 0.000 1.607 435 Y CB -2.481 36.011 38.460 0.054 0.000 1.496 435 Y HN 0.564 nan 8.280 nan 0.000 0.626 436 Y N -0.744 119.616 120.300 0.100 0.000 2.424 436 Y HA 0.567 5.146 4.550 0.048 0.000 0.323 436 Y C -2.003 173.891 175.900 -0.010 0.000 1.174 436 Y CA -1.724 56.394 58.100 0.030 0.000 1.060 436 Y CB 1.039 39.510 38.460 0.019 0.000 1.314 436 Y HN -0.010 nan 8.280 nan 0.000 0.439 437 L N 6.128 126.904 121.223 -0.744 0.000 2.445 437 L HA 0.606 4.973 4.340 0.045 0.000 0.262 437 L C -1.830 174.550 176.870 -0.817 0.000 0.974 437 L CA -0.597 53.858 54.840 -0.641 0.000 0.822 437 L CB 2.160 44.024 42.059 -0.325 0.000 1.339 437 L HN 0.648 nan 8.230 nan 0.000 0.409 438 K N 3.595 123.638 120.400 -0.595 0.000 2.376 438 K HA 0.585 4.932 4.320 0.045 0.000 0.257 438 K C -1.241 175.225 176.600 -0.224 0.000 0.939 438 K CA -0.739 55.314 56.287 -0.391 0.000 0.809 438 K CB 1.465 33.831 32.500 -0.224 0.000 1.121 438 K HN 0.537 nan 8.250 nan 0.000 0.425 439 K N 1.397 121.678 120.400 -0.198 0.000 2.156 439 K HA 0.437 4.784 4.320 0.045 0.000 0.254 439 K C -1.306 175.273 176.600 -0.034 0.000 0.950 439 K CA -0.323 55.898 56.287 -0.111 0.000 0.849 439 K CB 2.171 34.596 32.500 -0.125 0.000 1.100 439 K HN 0.533 nan 8.250 nan 0.000 0.434 440 T N 2.583 117.158 114.554 0.034 0.000 2.893 440 T HA 0.580 4.957 4.350 0.045 0.000 0.293 440 T C -1.094 173.700 174.700 0.158 0.000 1.027 440 T CA -0.620 61.542 62.100 0.103 0.000 0.988 440 T CB 0.838 69.749 68.868 0.072 0.000 1.043 440 T HN 0.529 nan 8.240 nan 0.000 0.461 441 I N 1.043 121.764 120.570 0.252 0.000 2.769 441 I HA 0.697 4.894 4.170 0.045 0.000 0.298 441 I C -0.542 175.748 176.117 0.287 0.000 1.128 441 I CA -0.228 61.244 61.300 0.287 0.000 1.031 441 I CB 2.107 40.343 38.000 0.393 0.000 1.235 441 I HN 0.584 nan 8.210 nan 0.000 0.423 442 S N 0.000 115.816 115.700 0.193 0.000 2.498 442 S HA 0.000 4.497 4.470 0.045 0.000 0.327 442 S CA 0.000 58.235 58.200 0.058 0.000 1.107 442 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 442 S HN 0.000 nan 8.310 nan 0.000 0.517