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 2gj7_1_A DATA FIRST_RESID 237 DATA SEQUENCE GPSVFLFPPK PKDTLMISRT PEVTcVVVDV SHEDPEVKFN WYVDGVEVHN DATA SEQUENCE AKTKPREEQY NSTYRVVSVL TVLHQDWLNG KEYKcKVSNK ALPAPIEKTI DATA SEQUENCE SKAKGQPREP QVYTLPPSRE EMTKNQVSLT cLVKGFYPSD IAVEWESNGQ DATA SEQUENCE PENNYKTTPP VLDSDGSFFL YSKLTVDKSR WQQGNVFScS VMHEALHNHY DATA SEQUENCE TQKSLSL 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 3.962 3.960 0.004 0.000 0.244 237 G C 0.000 174.889 174.900 -0.018 0.000 0.946 237 G CA 0.000 45.091 45.100 -0.016 0.000 0.502 238 P HA 0.495 nan 4.420 nan 0.000 0.270 238 P C -0.303 176.954 177.300 -0.070 0.000 1.223 238 P CA -0.100 62.981 63.100 -0.032 0.000 0.785 238 P CB 1.017 32.690 31.700 -0.045 0.000 0.923 239 S N -0.208 115.440 115.700 -0.087 0.000 2.542 239 S HA 0.602 5.075 4.470 0.004 0.000 0.293 239 S C -0.795 173.602 174.600 -0.339 0.000 1.089 239 S CA -0.612 57.457 58.200 -0.219 0.000 0.961 239 S CB 1.448 64.540 63.200 -0.181 0.000 1.062 239 S HN 0.125 nan 8.310 nan 0.000 0.483 240 V N 2.523 122.104 119.914 -0.555 0.000 2.680 240 V HA 0.658 4.781 4.120 0.004 0.000 0.309 240 V C -1.552 174.054 176.094 -0.812 0.000 1.052 240 V CA -0.624 61.393 62.300 -0.472 0.000 0.908 240 V CB 1.331 33.002 31.823 -0.252 0.000 1.001 240 V HN 0.807 nan 8.190 nan 0.000 0.431 241 F N 4.063 124.005 119.950 -0.013 0.000 2.562 241 F HA 0.599 5.130 4.527 0.005 0.000 0.319 241 F C -0.571 175.046 175.800 -0.305 0.000 1.154 241 F CA -0.675 57.209 58.000 -0.193 0.000 0.931 241 F CB 1.808 40.733 39.000 -0.125 0.000 1.198 241 F HN 0.256 nan 8.300 nan 0.000 0.444 242 L N 4.965 126.034 121.223 -0.255 0.000 2.265 242 L HA 0.622 4.965 4.340 0.004 0.000 0.289 242 L C -1.395 175.296 176.870 -0.299 0.000 1.033 242 L CA -0.609 54.148 54.840 -0.138 0.000 0.814 242 L CB 0.060 42.106 42.059 -0.021 0.000 1.203 242 L HN 0.343 nan 8.230 nan 0.000 0.423 243 F N 6.465 126.499 119.950 0.140 0.000 2.450 243 F HA 0.658 5.188 4.527 0.003 0.000 0.332 243 F C -1.841 173.972 175.800 0.022 0.000 1.093 243 F CA -1.888 56.160 58.000 0.079 0.000 1.003 243 F CB 1.088 40.112 39.000 0.041 0.000 1.151 243 F HN 0.428 nan 8.300 nan 0.000 0.474 244 P HA 0.239 nan 4.420 nan 0.000 0.276 244 P C -2.721 174.399 177.300 -0.299 0.000 1.261 244 P CA -1.549 61.489 63.100 -0.104 0.000 0.800 244 P CB 0.596 32.331 31.700 0.058 0.000 1.066 245 P HA 0.164 nan 4.420 nan 0.000 0.274 245 P C -0.255 176.797 177.300 -0.412 0.000 1.246 245 P CA -0.224 62.543 63.100 -0.555 0.000 0.795 245 P CB 0.497 31.729 31.700 -0.780 0.000 1.006 246 K N 1.651 121.881 120.400 -0.284 0.000 2.355 246 K HA 0.103 4.426 4.320 0.004 0.000 0.270 246 K C -1.694 174.791 176.600 -0.191 0.000 1.003 246 K CA -1.424 54.751 56.287 -0.188 0.000 0.957 246 K CB -0.443 31.976 32.500 -0.136 0.000 0.939 246 K HN 0.248 nan 8.250 nan 0.000 0.482 247 P HA -0.141 nan 4.420 nan 0.000 0.215 247 P C 0.859 178.113 177.300 -0.076 0.000 1.157 247 P CA 1.497 64.539 63.100 -0.096 0.000 0.868 247 P CB 0.266 31.930 31.700 -0.060 0.000 0.788 248 K N -0.768 119.601 120.400 -0.053 0.000 2.147 248 K HA -0.145 4.177 4.320 0.004 0.000 0.205 248 K C 1.404 177.993 176.600 -0.017 0.000 1.049 248 K CA 1.394 57.670 56.287 -0.018 0.000 0.936 248 K CB -0.460 32.036 32.500 -0.007 0.000 0.722 248 K HN 0.161 nan 8.250 nan 0.000 0.446 249 D N -0.462 119.894 120.400 -0.073 0.000 2.224 249 D HA -0.098 4.544 4.640 0.004 0.000 0.205 249 D C 1.937 178.175 176.300 -0.102 0.000 0.965 249 D CA 1.432 55.377 54.000 -0.092 0.000 0.852 249 D CB -0.135 40.558 40.800 -0.179 0.000 0.947 249 D HN 0.339 nan 8.370 nan 0.000 0.494 250 T N -1.675 112.806 114.554 -0.122 0.000 3.035 250 T HA 0.061 4.414 4.350 0.004 0.000 0.259 250 T C 2.082 176.901 174.700 0.198 0.000 1.078 250 T CA 0.266 62.332 62.100 -0.058 0.000 1.132 250 T CB -0.298 68.483 68.868 -0.145 0.000 0.900 250 T HN 0.094 nan 8.240 nan 0.000 0.480 251 L N -0.441 120.853 121.223 0.119 0.000 2.375 251 L HA 0.410 4.753 4.340 0.004 0.000 0.215 251 L C 1.104 178.147 176.870 0.288 0.000 1.108 251 L CA 0.303 55.255 54.840 0.188 0.000 0.830 251 L CB -0.287 41.797 42.059 0.043 0.000 0.959 251 L HN 0.225 nan 8.230 nan 0.000 0.457 252 M N -0.056 119.650 119.600 0.177 0.000 2.149 252 M HA 0.151 4.633 4.480 0.004 0.000 0.342 252 M C 0.636 176.951 176.300 0.025 0.000 1.068 252 M CA -0.338 55.005 55.300 0.072 0.000 0.991 252 M CB 2.628 35.250 32.600 0.037 0.000 1.596 252 M HN -0.084 nan 8.290 nan 0.000 0.439 253 I N 2.304 122.775 120.570 -0.165 0.000 2.830 253 I HA -0.154 4.018 4.170 0.004 0.000 0.263 253 I C 1.975 177.998 176.117 -0.156 0.000 1.230 253 I CA 1.498 62.577 61.300 -0.369 0.000 1.480 253 I CB 0.112 37.925 38.000 -0.311 0.000 1.095 253 I HN 0.768 nan 8.210 nan 0.000 0.455 254 S N -0.242 115.420 115.700 -0.064 0.000 2.593 254 S HA 0.219 4.691 4.470 0.004 0.000 0.217 254 S C 0.921 175.532 174.600 0.018 0.000 0.966 254 S CA -0.383 57.800 58.200 -0.029 0.000 0.914 254 S CB -0.192 62.982 63.200 -0.043 0.000 0.776 254 S HN 0.304 nan 8.310 nan 0.000 0.523 255 R N 0.012 120.564 120.500 0.087 0.000 2.919 255 R HA 0.565 4.908 4.340 0.004 0.000 0.260 255 R C -1.087 175.278 176.300 0.107 0.000 1.067 255 R CA -0.645 55.501 56.100 0.077 0.000 1.003 255 R CB 1.336 31.662 30.300 0.044 0.000 1.192 255 R HN 0.032 nan 8.270 nan 0.000 0.488 256 T N 3.724 118.267 114.554 -0.019 0.000 2.912 256 T HA 0.278 4.630 4.350 0.004 0.000 0.326 256 T C -2.335 172.242 174.700 -0.204 0.000 1.080 256 T CA -1.292 60.748 62.100 -0.100 0.000 1.000 256 T CB 1.304 70.131 68.868 -0.068 0.000 1.008 256 T HN 0.363 nan 8.240 nan 0.000 0.473 257 P HA 0.288 nan 4.420 nan 0.000 0.275 257 P C -0.712 176.380 177.300 -0.346 0.000 1.228 257 P CA -0.316 62.555 63.100 -0.382 0.000 0.786 257 P CB 0.970 32.357 31.700 -0.522 0.000 0.927 258 E N 0.266 120.254 120.200 -0.353 0.000 2.372 258 E HA 0.465 4.817 4.350 0.004 0.000 0.279 258 E C -1.478 174.928 176.600 -0.325 0.000 0.946 258 E CA -1.159 55.046 56.400 -0.325 0.000 0.769 258 E CB 1.371 30.923 29.700 -0.247 0.000 1.230 258 E HN 0.028 nan 8.360 nan 0.000 0.442 259 V N 1.638 121.363 119.914 -0.315 0.000 2.481 259 V HA 0.415 4.537 4.120 0.004 0.000 0.286 259 V C -0.282 175.824 176.094 0.020 0.000 1.042 259 V CA -0.318 61.891 62.300 -0.153 0.000 0.928 259 V CB 1.613 33.368 31.823 -0.113 0.000 0.986 259 V HN 0.795 nan 8.190 nan 0.000 0.462 260 T N 3.293 117.958 114.554 0.184 0.000 2.791 260 T HA 0.224 4.577 4.350 0.004 0.000 0.288 260 T C -0.492 174.463 174.700 0.426 0.000 0.999 260 T CA -0.242 62.015 62.100 0.262 0.000 0.952 260 T CB 0.954 69.922 68.868 0.167 0.000 0.938 260 T HN 0.746 nan 8.240 nan 0.000 0.444 261 c N 5.564 124.433 118.600 0.447 0.000 2.200 261 c HA 0.594 5.167 4.570 0.004 0.000 0.328 261 c C 0.161 174.447 174.090 0.326 0.000 1.148 261 c CA -0.378 56.148 56.329 0.327 0.000 1.624 261 c CB -1.726 40.876 42.510 0.153 0.000 2.167 261 c HN 0.728 nan 8.230 nan 0.000 0.484 262 V N 7.414 127.552 119.914 0.373 0.000 2.407 262 V HA 0.397 4.519 4.120 0.004 0.000 0.278 262 V C 0.043 176.315 176.094 0.298 0.000 1.037 262 V CA -0.276 62.242 62.300 0.364 0.000 0.900 262 V CB 1.458 33.575 31.823 0.490 0.000 0.983 262 V HN 0.639 nan 8.190 nan 0.000 0.459 263 V N 6.282 126.349 119.914 0.255 0.000 2.357 263 V HA 0.519 4.641 4.120 0.004 0.000 0.284 263 V C 0.083 176.269 176.094 0.153 0.000 1.018 263 V CA -0.498 61.893 62.300 0.152 0.000 0.841 263 V CB 1.559 33.445 31.823 0.106 0.000 0.991 263 V HN 0.750 nan 8.190 nan 0.000 0.437 264 V N 0.844 120.843 119.914 0.141 0.000 3.193 264 V HA 0.717 4.839 4.120 0.004 0.000 0.320 264 V C 0.265 176.417 176.094 0.096 0.000 1.112 264 V CA -0.800 61.592 62.300 0.153 0.000 1.026 264 V CB 1.467 33.430 31.823 0.233 0.000 1.128 264 V HN 0.771 nan 8.190 nan 0.000 0.452 265 D N -0.503 119.953 120.400 0.092 0.000 2.723 265 D HA -0.133 4.509 4.640 0.004 0.000 0.236 265 D C -0.134 176.196 176.300 0.050 0.000 1.138 265 D CA 0.875 54.912 54.000 0.062 0.000 0.676 265 D CB -1.230 39.602 40.800 0.052 0.000 1.069 265 D HN 0.596 nan 8.370 nan 0.000 0.430 266 V N 0.717 120.674 119.914 0.070 0.000 2.583 266 V HA 0.309 4.431 4.120 0.004 0.000 0.287 266 V C 1.142 177.271 176.094 0.058 0.000 1.051 266 V CA -0.166 62.183 62.300 0.081 0.000 1.010 266 V CB 1.732 33.642 31.823 0.144 0.000 0.988 266 V HN 0.380 nan 8.190 nan 0.000 0.478 267 S N 2.695 118.430 115.700 0.058 0.000 2.632 267 S HA 0.315 4.787 4.470 0.004 0.000 0.271 267 S C 0.714 175.349 174.600 0.059 0.000 1.260 267 S CA -0.415 57.822 58.200 0.062 0.000 1.010 267 S CB 0.851 64.086 63.200 0.059 0.000 0.965 267 S HN 0.691 nan 8.310 nan 0.000 0.534 268 H N 0.796 119.811 119.070 -0.091 0.000 2.428 268 H HA 0.092 4.651 4.556 0.004 0.000 0.296 268 H C 1.686 177.049 175.328 0.059 0.000 1.062 268 H CA 1.679 57.711 56.048 -0.028 0.000 1.350 268 H CB -0.195 29.499 29.762 -0.114 0.000 1.403 268 H HN 0.706 nan 8.280 nan 0.000 0.533 269 E N 0.170 120.454 120.200 0.141 0.000 2.110 269 E HA -0.068 4.284 4.350 0.004 0.000 0.193 269 E C -0.038 176.606 176.600 0.072 0.000 0.988 269 E CA 1.188 57.641 56.400 0.088 0.000 0.804 269 E CB 0.268 30.001 29.700 0.055 0.000 0.745 269 E HN 0.397 nan 8.360 nan 0.000 0.458 270 D N -0.609 119.833 120.400 0.070 0.000 2.468 270 D HA 0.079 4.722 4.640 0.004 0.000 0.272 270 D C -2.116 174.218 176.300 0.057 0.000 1.221 270 D CA -0.965 53.064 54.000 0.048 0.000 0.860 270 D CB 1.556 42.371 40.800 0.024 0.000 1.190 270 D HN 0.068 nan 8.370 nan 0.000 0.509 271 P HA 0.029 nan 4.420 nan 0.000 0.245 271 P C -0.041 177.256 177.300 -0.005 0.000 1.206 271 P CA 0.170 63.314 63.100 0.073 0.000 0.781 271 P CB 0.748 32.494 31.700 0.077 0.000 0.994 272 E N 0.384 120.578 120.200 -0.010 0.000 2.217 272 E HA 0.276 4.629 4.350 0.004 0.000 0.279 272 E C -0.380 176.192 176.600 -0.047 0.000 1.068 272 E CA -0.032 56.355 56.400 -0.022 0.000 0.882 272 E CB 0.663 30.355 29.700 -0.013 0.000 1.039 272 E HN -0.074 nan 8.360 nan 0.000 0.418 273 V N 3.764 123.639 119.914 -0.064 0.000 2.540 273 V HA 0.307 4.430 4.120 0.004 0.000 0.302 273 V C -0.114 175.847 176.094 -0.220 0.000 1.035 273 V CA -0.983 61.205 62.300 -0.187 0.000 0.873 273 V CB 1.781 33.438 31.823 -0.277 0.000 0.992 273 V HN 0.532 nan 8.190 nan 0.000 0.428 274 K N 3.654 123.895 120.400 -0.265 0.000 2.159 274 K HA 0.648 4.970 4.320 0.004 0.000 0.266 274 K C -1.665 174.749 176.600 -0.310 0.000 0.975 274 K CA -0.399 55.796 56.287 -0.153 0.000 0.865 274 K CB 0.977 33.439 32.500 -0.064 0.000 1.087 274 K HN 0.473 nan 8.250 nan 0.000 0.446 275 F N 2.265 122.222 119.950 0.012 0.000 2.495 275 F HA 0.356 4.886 4.527 0.005 0.000 0.327 275 F C -0.352 175.436 175.800 -0.021 0.000 1.103 275 F CA -0.771 57.211 58.000 -0.029 0.000 0.949 275 F CB 1.936 40.977 39.000 0.069 0.000 1.142 275 F HN 0.521 nan 8.300 nan 0.000 0.457 276 N N 2.472 121.202 118.700 0.050 0.000 2.448 276 N HA 0.350 5.093 4.740 0.004 0.000 0.279 276 N C -1.769 173.608 175.510 -0.223 0.000 1.025 276 N CA -0.576 52.441 53.050 -0.056 0.000 0.898 276 N CB 1.160 39.669 38.487 0.036 0.000 1.303 276 N HN 0.451 nan 8.380 nan 0.000 0.495 277 W N 2.100 123.184 121.300 -0.360 0.000 2.512 277 W HA 0.527 5.189 4.660 0.003 0.000 0.335 277 W C -0.603 175.538 176.519 -0.630 0.000 1.088 277 W CA -0.281 56.900 57.345 -0.274 0.000 1.236 277 W CB 0.812 30.202 29.460 -0.117 0.000 1.307 277 W HN 0.351 nan 8.180 nan 0.000 0.567 278 Y N 0.562 121.023 120.300 0.268 0.000 2.534 278 Y HA 0.605 5.156 4.550 0.002 0.000 0.345 278 Y C -0.598 175.357 175.900 0.091 0.000 1.031 278 Y CA -1.478 56.693 58.100 0.118 0.000 1.022 278 Y CB 1.817 40.307 38.460 0.049 0.000 1.292 278 Y HN -0.047 nan 8.280 nan 0.000 0.459 279 V N 2.579 122.572 119.914 0.132 0.000 2.398 279 V HA 0.271 4.394 4.120 0.004 0.000 0.282 279 V C -0.857 175.202 176.094 -0.058 0.000 1.014 279 V CA -1.107 61.140 62.300 -0.088 0.000 0.838 279 V CB 1.094 32.827 31.823 -0.151 0.000 1.018 279 V HN 0.953 nan 8.190 nan 0.000 0.432 280 D N 4.215 124.568 120.400 -0.078 0.000 2.800 280 D HA -0.189 4.454 4.640 0.004 0.000 0.232 280 D C 1.333 177.629 176.300 -0.007 0.000 1.137 280 D CA 1.861 55.829 54.000 -0.053 0.000 0.718 280 D CB -1.089 39.672 40.800 -0.065 0.000 1.084 280 D HN 1.338 nan 8.370 nan 0.000 0.432 281 G N -2.143 106.674 108.800 0.028 0.000 2.336 281 G HA2 -0.355 3.608 3.960 0.004 0.000 0.233 281 G HA3 -0.355 3.608 3.960 0.004 0.000 0.233 281 G C 0.417 175.409 174.900 0.154 0.000 1.053 281 G CA 0.130 45.244 45.100 0.023 0.000 0.625 281 G HN 0.673 nan 8.290 nan 0.000 0.511 282 V N 2.360 122.359 119.914 0.141 0.000 2.439 282 V HA 0.395 4.518 4.120 0.004 0.000 0.271 282 V C 0.814 177.014 176.094 0.177 0.000 1.040 282 V CA 0.044 62.432 62.300 0.148 0.000 1.002 282 V CB 1.372 33.238 31.823 0.072 0.000 1.000 282 V HN 0.491 nan 8.190 nan 0.000 0.477 283 E N 4.164 124.464 120.200 0.168 0.000 2.376 283 E HA 0.340 4.692 4.350 0.004 0.000 0.266 283 E C -0.365 176.073 176.600 -0.270 0.000 1.009 283 E CA -0.383 55.901 56.400 -0.193 0.000 0.902 283 E CB 1.157 30.709 29.700 -0.247 0.000 0.972 283 E HN 0.665 nan 8.360 nan 0.000 0.439 284 V N 2.168 121.863 119.914 -0.366 0.000 2.919 284 V HA 0.438 4.561 4.120 0.004 0.000 0.316 284 V C -0.457 175.328 176.094 -0.514 0.000 1.077 284 V CA -0.537 61.586 62.300 -0.295 0.000 0.977 284 V CB 1.721 33.489 31.823 -0.091 0.000 1.039 284 V HN 0.846 nan 8.190 nan 0.000 0.441 285 H N 1.296 120.350 119.070 -0.027 0.000 2.923 285 H HA 0.276 4.834 4.556 0.003 0.000 0.268 285 H C 1.086 176.381 175.328 -0.054 0.000 1.148 285 H CA 0.341 56.374 56.048 -0.026 0.000 1.146 285 H CB 0.158 29.913 29.762 -0.011 0.000 1.607 285 H HN 0.816 nan 8.280 nan 0.000 0.566 286 N N 1.037 119.727 118.700 -0.017 0.000 2.362 286 N HA 0.105 4.848 4.740 0.004 0.000 0.204 286 N C 0.330 175.745 175.510 -0.158 0.000 1.166 286 N CA 0.085 53.096 53.050 -0.065 0.000 0.831 286 N CB 0.348 38.797 38.487 -0.063 0.000 1.008 286 N HN 0.164 nan 8.380 nan 0.000 0.472 287 A N 0.874 123.558 122.820 -0.226 0.000 2.351 287 A HA 0.443 4.765 4.320 0.004 0.000 0.257 287 A C 0.022 177.494 177.584 -0.188 0.000 1.087 287 A CA -0.290 51.539 52.037 -0.347 0.000 0.798 287 A CB 0.650 19.279 19.000 -0.618 0.000 1.033 287 A HN 0.310 nan 8.150 nan 0.000 0.488 288 K N 0.553 120.833 120.400 -0.200 0.000 2.318 288 K HA 0.526 4.849 4.320 0.004 0.000 0.249 288 K C -1.016 175.499 176.600 -0.141 0.000 0.942 288 K CA -0.493 55.716 56.287 -0.130 0.000 0.808 288 K CB 2.152 34.584 32.500 -0.114 0.000 1.189 288 K HN 0.639 nan 8.250 nan 0.000 0.428 289 T N 2.494 116.989 114.554 -0.098 0.000 2.767 289 T HA 0.210 4.563 4.350 0.004 0.000 0.288 289 T C -0.085 174.576 174.700 -0.065 0.000 0.963 289 T CA -0.612 61.428 62.100 -0.099 0.000 1.019 289 T CB 0.715 69.565 68.868 -0.029 0.000 0.923 289 T HN 0.272 nan 8.240 nan 0.000 0.468 290 K N 3.490 123.852 120.400 -0.063 0.000 2.219 290 K HA 0.229 4.552 4.320 0.004 0.000 0.258 290 K C -2.019 174.563 176.600 -0.030 0.000 1.008 290 K CA -1.514 54.747 56.287 -0.043 0.000 0.928 290 K CB 0.233 32.713 32.500 -0.035 0.000 0.983 290 K HN 0.396 nan 8.250 nan 0.000 0.484 291 P HA 0.006 nan 4.420 nan 0.000 0.268 291 P C -0.636 176.640 177.300 -0.041 0.000 1.204 291 P CA 0.048 63.127 63.100 -0.035 0.000 0.768 291 P CB 0.589 32.271 31.700 -0.030 0.000 0.842 292 R N 2.112 122.568 120.500 -0.074 0.000 2.638 292 R HA 0.001 4.344 4.340 0.004 0.000 0.268 292 R C -0.181 176.066 176.300 -0.088 0.000 1.006 292 R CA 0.457 56.486 56.100 -0.119 0.000 1.088 292 R CB 0.180 30.319 30.300 -0.270 0.000 0.950 292 R HN 0.436 nan 8.270 nan 0.000 0.419 293 E N 2.032 122.207 120.200 -0.042 0.000 2.241 293 E HA 0.104 4.456 4.350 0.004 0.000 0.263 293 E C -1.635 175.000 176.600 0.059 0.000 0.882 293 E CA -0.650 55.752 56.400 0.004 0.000 0.769 293 E CB 1.489 31.199 29.700 0.016 0.000 1.185 293 E HN 0.445 nan 8.360 nan 0.000 0.415 294 E N 2.470 122.674 120.200 0.008 0.000 2.324 294 E HA 0.014 4.367 4.350 0.004 0.000 0.271 294 E C 0.095 176.468 176.600 -0.378 0.000 1.028 294 E CA 0.379 56.703 56.400 -0.127 0.000 0.890 294 E CB 0.736 30.247 29.700 -0.316 0.000 1.004 294 E HN 0.350 nan 8.360 nan 0.000 0.431 295 Q N 3.515 123.170 119.800 -0.243 0.000 2.408 295 Q HA 0.005 4.348 4.340 0.004 0.000 0.205 295 Q C -0.161 175.822 176.000 -0.027 0.000 0.919 295 Q CA 0.065 55.803 55.803 -0.108 0.000 0.932 295 Q CB -0.034 28.709 28.738 0.008 0.000 1.058 295 Q HN 0.832 nan 8.270 nan 0.000 0.517 296 Y N 0.411 120.745 120.300 0.056 0.000 4.881 296 Y HA -0.260 4.293 4.550 0.005 0.000 0.241 296 Y C 0.577 176.484 175.900 0.011 0.000 0.985 296 Y CA 0.959 59.078 58.100 0.032 0.000 1.976 296 Y CB -2.457 36.021 38.460 0.030 0.000 1.528 296 Y HN 0.389 nan 8.280 nan 0.000 0.581 297 N N -0.709 118.046 118.700 0.093 0.000 2.338 297 N HA 0.303 5.045 4.740 0.004 0.000 0.251 297 N C 0.645 176.163 175.510 0.013 0.000 1.199 297 N CA 0.575 53.660 53.050 0.057 0.000 0.879 297 N CB 0.288 38.810 38.487 0.059 0.000 1.159 297 N HN 0.653 nan 8.380 nan 0.000 0.514 298 S N -2.532 113.158 115.700 -0.017 0.000 2.659 298 S HA -0.207 4.265 4.470 0.004 0.000 0.264 298 S C 0.082 174.693 174.600 0.018 0.000 1.310 298 S CA 0.904 59.053 58.200 -0.084 0.000 1.262 298 S CB -2.909 60.238 63.200 -0.087 0.000 1.548 298 S HN 0.965 nan 8.310 nan 0.000 0.657 299 T N -1.331 113.234 114.554 0.018 0.000 2.887 299 T HA 0.797 5.149 4.350 0.004 0.000 0.292 299 T C -0.584 174.020 174.700 -0.160 0.000 1.087 299 T CA -0.783 61.289 62.100 -0.047 0.000 1.009 299 T CB 1.371 70.246 68.868 0.013 0.000 1.203 299 T HN 0.354 nan 8.240 nan 0.000 0.518 300 Y N -0.092 120.178 120.300 -0.050 0.000 2.596 300 Y HA 0.752 5.304 4.550 0.003 0.000 0.326 300 Y C 0.693 176.581 175.900 -0.022 0.000 1.167 300 Y CA -1.595 56.450 58.100 -0.092 0.000 1.246 300 Y CB 1.413 39.786 38.460 -0.146 0.000 1.347 300 Y HN 0.738 nan 8.280 nan 0.000 0.515 301 R N 0.957 121.572 120.500 0.192 0.000 2.473 301 R HA 0.662 5.005 4.340 0.004 0.000 0.303 301 R C -2.382 173.988 176.300 0.117 0.000 1.002 301 R CA -0.404 55.779 56.100 0.138 0.000 0.884 301 R CB 0.982 31.348 30.300 0.110 0.000 1.173 301 R HN 0.529 nan 8.270 nan 0.000 0.464 302 V N 5.161 125.162 119.914 0.145 0.000 2.435 302 V HA 0.498 4.620 4.120 0.004 0.000 0.290 302 V C -0.368 175.874 176.094 0.248 0.000 1.030 302 V CA -0.642 61.760 62.300 0.171 0.000 0.881 302 V CB 1.788 33.728 31.823 0.197 0.000 0.983 302 V HN 0.470 nan 8.190 nan 0.000 0.445 303 V N 3.295 123.311 119.914 0.169 0.000 2.656 303 V HA 0.605 4.728 4.120 0.004 0.000 0.307 303 V C -0.190 175.851 176.094 -0.089 0.000 1.051 303 V CA -0.409 61.957 62.300 0.110 0.000 0.893 303 V CB 2.189 34.056 31.823 0.074 0.000 0.999 303 V HN 0.826 nan 8.190 nan 0.000 0.426 304 S N 2.714 118.278 115.700 -0.225 0.000 2.500 304 S HA 0.806 5.278 4.470 0.004 0.000 0.301 304 S C -1.000 173.581 174.600 -0.031 0.000 1.092 304 S CA -0.429 57.553 58.200 -0.364 0.000 1.030 304 S CB 1.612 64.261 63.200 -0.918 0.000 1.031 304 S HN 0.503 nan 8.310 nan 0.000 0.483 305 V N 5.300 125.123 119.914 -0.151 0.000 2.495 305 V HA 0.600 4.722 4.120 0.004 0.000 0.298 305 V C -0.703 175.122 176.094 -0.448 0.000 1.031 305 V CA -0.755 61.421 62.300 -0.207 0.000 0.871 305 V CB 1.454 33.179 31.823 -0.163 0.000 0.988 305 V HN 0.783 nan 8.190 nan 0.000 0.432 306 L N 4.541 125.379 121.223 -0.641 0.000 2.325 306 L HA 0.651 4.993 4.340 0.004 0.000 0.281 306 L C 0.268 176.862 176.870 -0.459 0.000 1.004 306 L CA 0.446 54.823 54.840 -0.772 0.000 0.823 306 L CB 2.039 43.286 42.059 -1.353 0.000 1.236 306 L HN 0.692 nan 8.230 nan 0.000 0.415 307 T N 4.529 118.885 114.554 -0.330 0.000 2.907 307 T HA 0.530 4.883 4.350 0.004 0.000 0.298 307 T C -0.188 174.394 174.700 -0.197 0.000 1.017 307 T CA -0.007 61.950 62.100 -0.240 0.000 1.118 307 T CB 0.991 69.757 68.868 -0.171 0.000 0.948 307 T HN 0.595 nan 8.240 nan 0.000 0.531 308 V N 1.834 121.630 119.914 -0.198 0.000 3.046 308 V HA 0.724 4.846 4.120 0.004 0.000 0.316 308 V C -0.736 175.327 176.094 -0.052 0.000 1.104 308 V CA -1.312 60.936 62.300 -0.087 0.000 1.006 308 V CB 1.485 33.207 31.823 -0.169 0.000 1.058 308 V HN 0.747 nan 8.190 nan 0.000 0.440 309 L N 2.059 123.328 121.223 0.077 0.000 2.292 309 L HA 0.486 4.829 4.340 0.004 0.000 0.284 309 L C 1.390 178.349 176.870 0.148 0.000 1.065 309 L CA -0.441 54.464 54.840 0.108 0.000 0.806 309 L CB 0.899 43.041 42.059 0.138 0.000 1.175 309 L HN 0.847 nan 8.230 nan 0.000 0.431 310 H N 0.527 119.654 119.070 0.095 0.000 2.292 310 H HA -0.262 4.296 4.556 0.004 0.000 0.292 310 H C 1.899 177.331 175.328 0.174 0.000 1.100 310 H CA 2.340 58.462 56.048 0.124 0.000 1.238 310 H CB 0.052 29.870 29.762 0.093 0.000 1.355 310 H HN 0.623 nan 8.280 nan 0.000 0.484 311 Q N 0.137 120.102 119.800 0.275 0.000 2.167 311 Q HA -0.164 4.178 4.340 0.004 0.000 0.202 311 Q C 1.211 177.314 176.000 0.172 0.000 0.970 311 Q CA 1.433 57.351 55.803 0.191 0.000 0.855 311 Q CB 0.167 28.986 28.738 0.134 0.000 0.911 311 Q HN 0.477 nan 8.270 nan 0.000 0.438 312 D N -0.269 120.251 120.400 0.199 0.000 2.097 312 D HA -0.189 4.453 4.640 0.004 0.000 0.195 312 D C 1.290 177.742 176.300 0.253 0.000 0.989 312 D CA 0.878 54.998 54.000 0.201 0.000 0.827 312 D CB -0.507 40.442 40.800 0.249 0.000 0.966 312 D HN 0.443 nan 8.370 nan 0.000 0.456 313 W N 1.469 122.871 121.300 0.170 0.000 2.353 313 W HA -0.134 4.528 4.660 0.003 0.000 0.319 313 W C 1.758 178.334 176.519 0.096 0.000 1.207 313 W CA 0.813 58.252 57.345 0.157 0.000 1.291 313 W CB -0.540 28.937 29.460 0.028 0.000 1.159 313 W HN -0.032 nan 8.180 nan 0.000 0.478 314 L N 1.362 122.685 121.223 0.166 0.000 2.187 314 L HA -0.267 4.075 4.340 0.004 0.000 0.213 314 L C 1.599 178.446 176.870 -0.039 0.000 1.100 314 L CA 1.201 56.066 54.840 0.042 0.000 0.765 314 L CB -1.011 41.123 42.059 0.125 0.000 0.904 314 L HN -0.010 nan 8.230 nan 0.000 0.437 315 N N 0.320 119.012 118.700 -0.013 0.000 2.383 315 N HA 0.043 4.786 4.740 0.004 0.000 0.192 315 N C 1.237 176.702 175.510 -0.076 0.000 1.141 315 N CA 0.919 53.956 53.050 -0.022 0.000 0.851 315 N CB 0.546 39.042 38.487 0.015 0.000 0.976 315 N HN 0.374 nan 8.380 nan 0.000 0.465 316 G N 0.849 109.547 108.800 -0.171 0.000 2.160 316 G HA2 -0.301 3.661 3.960 0.004 0.000 0.244 316 G HA3 -0.301 3.661 3.960 0.004 0.000 0.244 316 G C -0.088 174.712 174.900 -0.167 0.000 1.022 316 G CA -0.136 44.841 45.100 -0.205 0.000 0.741 316 G HN 0.300 nan 8.290 nan 0.000 0.508 317 K N 0.412 120.723 120.400 -0.148 0.000 2.237 317 K HA 0.369 4.691 4.320 0.004 0.000 0.270 317 K C 0.421 176.880 176.600 -0.235 0.000 1.015 317 K CA -0.105 56.075 56.287 -0.179 0.000 0.949 317 K CB 0.836 33.219 32.500 -0.195 0.000 0.976 317 K HN 0.398 nan 8.250 nan 0.000 0.472 318 E N 2.207 122.265 120.200 -0.237 0.000 2.197 318 E HA 0.147 4.500 4.350 0.004 0.000 0.281 318 E C -1.122 175.347 176.600 -0.219 0.000 0.995 318 E CA -0.488 55.834 56.400 -0.130 0.000 0.808 318 E CB 0.894 30.564 29.700 -0.052 0.000 1.093 318 E HN 0.340 nan 8.360 nan 0.000 0.394 319 Y N 1.867 122.268 120.300 0.168 0.000 2.331 319 Y HA 0.269 4.821 4.550 0.003 0.000 0.338 319 Y C 0.384 176.429 175.900 0.241 0.000 0.976 319 Y CA -0.566 57.696 58.100 0.271 0.000 1.137 319 Y CB 1.287 39.971 38.460 0.372 0.000 1.172 319 Y HN 0.208 nan 8.280 nan 0.000 0.478 320 K N 3.200 123.804 120.400 0.341 0.000 2.292 320 K HA 0.631 4.954 4.320 0.004 0.000 0.257 320 K C -1.497 175.164 176.600 0.102 0.000 0.940 320 K CA -0.597 55.809 56.287 0.199 0.000 0.811 320 K CB 1.462 34.052 32.500 0.149 0.000 1.120 320 K HN 0.815 nan 8.250 nan 0.000 0.428 321 c N 4.966 123.466 118.600 -0.167 0.000 2.319 321 c HA 0.495 5.068 4.570 0.004 0.000 0.323 321 c C -0.755 173.180 174.090 -0.257 0.000 1.277 321 c CA -0.683 55.312 56.329 -0.558 0.000 1.517 321 c CB 0.135 42.125 42.510 -0.867 0.000 2.206 321 c HN 0.959 nan 8.230 nan 0.000 0.486 322 K N 5.083 125.375 120.400 -0.179 0.000 2.235 322 K HA 0.725 5.047 4.320 0.004 0.000 0.266 322 K C -1.332 175.168 176.600 -0.166 0.000 0.980 322 K CA -0.435 55.797 56.287 -0.091 0.000 0.849 322 K CB 1.327 33.860 32.500 0.055 0.000 1.098 322 K HN 0.620 nan 8.250 nan 0.000 0.445 323 V N 3.191 122.982 119.914 -0.205 0.000 2.417 323 V HA 0.365 4.488 4.120 0.004 0.000 0.291 323 V C -0.743 175.205 176.094 -0.242 0.000 1.024 323 V CA -0.693 61.412 62.300 -0.326 0.000 0.861 323 V CB 1.681 33.312 31.823 -0.320 0.000 0.985 323 V HN 0.820 nan 8.190 nan 0.000 0.436 324 S N 4.928 120.473 115.700 -0.259 0.000 2.500 324 S HA 0.642 5.114 4.470 0.004 0.000 0.301 324 S C -0.656 173.846 174.600 -0.164 0.000 1.092 324 S CA -0.759 57.342 58.200 -0.164 0.000 1.030 324 S CB 1.490 64.623 63.200 -0.112 0.000 1.031 324 S HN 0.818 nan 8.310 nan 0.000 0.483 325 N N 1.139 119.771 118.700 -0.114 0.000 2.431 325 N HA 0.147 4.889 4.740 0.004 0.000 0.275 325 N C -0.031 175.446 175.510 -0.054 0.000 1.091 325 N CA -0.513 52.485 53.050 -0.087 0.000 0.922 325 N CB 1.246 39.678 38.487 -0.092 0.000 1.666 325 N HN 0.219 nan 8.380 nan 0.000 0.484 326 K N 1.406 121.784 120.400 -0.036 0.000 2.362 326 K HA -0.053 4.269 4.320 0.004 0.000 0.202 326 K C 1.168 177.756 176.600 -0.020 0.000 1.045 326 K CA 1.073 57.346 56.287 -0.023 0.000 0.936 326 K CB -0.320 32.172 32.500 -0.013 0.000 0.747 326 K HN 0.575 nan 8.250 nan 0.000 0.467 327 A N 0.353 123.160 122.820 -0.021 0.000 2.337 327 A HA 0.149 4.471 4.320 0.004 0.000 0.227 327 A C 0.095 177.663 177.584 -0.026 0.000 1.259 327 A CA -0.197 51.830 52.037 -0.017 0.000 0.870 327 A CB 0.030 19.025 19.000 -0.008 0.000 0.927 327 A HN 0.066 nan 8.150 nan 0.000 0.497 328 L N 0.785 121.986 121.223 -0.036 0.000 2.325 328 L HA 0.447 4.789 4.340 0.004 0.000 0.281 328 L C -1.191 175.656 176.870 -0.039 0.000 1.004 328 L CA -1.759 53.054 54.840 -0.045 0.000 0.823 328 L CB 1.670 43.691 42.059 -0.064 0.000 1.236 328 L HN 0.027 nan 8.230 nan 0.000 0.415 329 P HA -0.059 nan 4.420 nan 0.000 0.216 329 P C -0.188 177.092 177.300 -0.033 0.000 1.153 329 P CA 0.940 64.022 63.100 -0.030 0.000 0.858 329 P CB 0.519 32.203 31.700 -0.027 0.000 0.789 330 A N -0.993 121.803 122.820 -0.041 0.000 2.572 330 A HA 0.629 4.951 4.320 0.004 0.000 0.295 330 A C -2.948 174.602 177.584 -0.056 0.000 1.072 330 A CA -1.649 50.362 52.037 -0.043 0.000 0.691 330 A CB 0.482 19.459 19.000 -0.039 0.000 1.291 330 A HN -0.156 nan 8.150 nan 0.000 0.404 331 P HA 0.235 nan 4.420 nan 0.000 0.265 331 P C -0.807 176.445 177.300 -0.081 0.000 1.187 331 P CA 0.494 63.550 63.100 -0.073 0.000 0.766 331 P CB 0.251 31.916 31.700 -0.058 0.000 0.820 332 I N 2.782 123.290 120.570 -0.103 0.000 2.359 332 I HA 0.244 4.417 4.170 0.004 0.000 0.294 332 I C 0.600 176.651 176.117 -0.111 0.000 0.987 332 I CA -0.278 60.957 61.300 -0.109 0.000 1.225 332 I CB 1.102 39.023 38.000 -0.132 0.000 1.366 332 I HN 0.259 nan 8.210 nan 0.000 0.466 333 E N 6.329 126.470 120.200 -0.097 0.000 2.224 333 E HA 0.461 4.813 4.350 0.004 0.000 0.265 333 E C -1.177 175.373 176.600 -0.084 0.000 0.878 333 E CA -1.057 55.289 56.400 -0.089 0.000 0.759 333 E CB 2.283 31.936 29.700 -0.077 0.000 1.164 333 E HN 0.275 nan 8.360 nan 0.000 0.414 334 K N 1.620 121.969 120.400 -0.084 0.000 2.318 334 K HA 0.581 4.903 4.320 0.004 0.000 0.249 334 K C -0.764 175.826 176.600 -0.017 0.000 0.942 334 K CA -0.695 55.555 56.287 -0.062 0.000 0.808 334 K CB 2.329 34.778 32.500 -0.085 0.000 1.189 334 K HN 0.422 nan 8.250 nan 0.000 0.428 335 T N 2.112 116.675 114.554 0.016 0.000 2.886 335 T HA 0.691 5.044 4.350 0.004 0.000 0.292 335 T C -0.409 174.350 174.700 0.098 0.000 1.012 335 T CA -0.716 61.424 62.100 0.068 0.000 0.982 335 T CB 0.908 69.801 68.868 0.042 0.000 1.018 335 T HN 0.597 nan 8.240 nan 0.000 0.451 336 I N -0.187 120.492 120.570 0.181 0.000 2.827 336 I HA 0.928 5.100 4.170 0.004 0.000 0.298 336 I C -0.459 175.830 176.117 0.287 0.000 1.235 336 I CA -0.660 60.767 61.300 0.212 0.000 1.021 336 I CB 2.447 40.590 38.000 0.239 0.000 1.259 336 I HN 0.722 nan 8.210 nan 0.000 0.427 337 S N 2.155 117.949 115.700 0.157 0.000 2.661 337 S HA 0.514 4.986 4.470 0.004 0.000 0.268 337 S C -0.997 173.398 174.600 -0.342 0.000 1.162 337 S CA -1.184 56.935 58.200 -0.134 0.000 0.817 337 S CB 1.050 64.180 63.200 -0.116 0.000 1.141 337 S HN 0.995 nan 8.310 nan 0.000 0.477 338 K N 0.360 120.256 120.400 -0.841 0.000 2.336 338 K HA 0.474 4.797 4.320 0.004 0.000 0.262 338 K C 0.374 176.873 176.600 -0.167 0.000 0.992 338 K CA 0.137 56.115 56.287 -0.514 0.000 0.927 338 K CB 0.222 32.315 32.500 -0.678 0.000 0.956 338 K HN 0.859 nan 8.250 nan 0.000 0.495 339 A N 3.595 126.386 122.820 -0.048 0.000 2.488 339 A HA 0.099 4.421 4.320 0.004 0.000 0.249 339 A C -0.559 177.079 177.584 0.090 0.000 1.083 339 A CA 0.066 52.124 52.037 0.035 0.000 0.768 339 A CB 0.112 19.127 19.000 0.024 0.000 1.017 339 A HN 0.700 nan 8.150 nan 0.000 0.496 340 K N 1.067 121.543 120.400 0.127 0.000 2.249 340 K HA 0.572 4.894 4.320 0.004 0.000 0.280 340 K C 0.273 177.020 176.600 0.245 0.000 1.033 340 K CA 0.660 57.028 56.287 0.135 0.000 0.946 340 K CB 1.238 33.776 32.500 0.064 0.000 1.005 340 K HN 1.199 nan 8.250 nan 0.000 0.469 341 G N 1.360 110.285 108.800 0.207 0.000 2.318 341 G HA2 -0.096 3.866 3.960 0.004 0.000 0.302 341 G HA3 -0.096 3.866 3.960 0.004 0.000 0.302 341 G C -1.611 173.366 174.900 0.129 0.000 1.633 341 G CA -1.023 44.121 45.100 0.072 0.000 0.965 341 G HN 0.533 nan 8.290 nan 0.000 0.698 342 Q N 1.135 120.934 119.800 -0.001 0.000 2.263 342 Q HA 0.276 4.619 4.340 0.004 0.000 0.289 342 Q C -1.966 174.154 176.000 0.200 0.000 1.061 342 Q CA -0.918 54.929 55.803 0.073 0.000 0.927 342 Q CB 0.457 29.207 28.738 0.020 0.000 1.154 342 Q HN 0.241 nan 8.270 nan 0.000 0.378 343 P HA 0.088 nan 4.420 nan 0.000 0.271 343 P C -1.235 176.236 177.300 0.285 0.000 1.216 343 P CA 0.328 63.631 63.100 0.338 0.000 0.771 343 P CB 0.674 32.507 31.700 0.222 0.000 0.864 344 R N 1.560 122.271 120.500 0.352 0.000 2.621 344 R HA 0.294 4.636 4.340 0.004 0.000 0.292 344 R C -0.178 176.257 176.300 0.224 0.000 0.969 344 R CA -0.880 55.364 56.100 0.241 0.000 0.887 344 R CB 1.950 32.372 30.300 0.203 0.000 1.180 344 R HN 0.476 nan 8.270 nan 0.000 0.450 345 E N 4.852 125.144 120.200 0.153 0.000 2.324 345 E HA 0.121 4.473 4.350 0.004 0.000 0.271 345 E C -1.973 174.648 176.600 0.035 0.000 1.028 345 E CA -1.713 54.747 56.400 0.100 0.000 0.890 345 E CB 0.765 30.519 29.700 0.089 0.000 1.004 345 E HN 0.215 nan 8.360 nan 0.000 0.431 346 P HA 0.036 nan 4.420 nan 0.000 0.275 346 P C -1.298 175.932 177.300 -0.116 0.000 1.227 346 P CA -0.050 63.018 63.100 -0.054 0.000 0.781 346 P CB 0.817 32.361 31.700 -0.260 0.000 0.906 347 Q N 1.101 120.817 119.800 -0.141 0.000 2.278 347 Q HA 0.455 4.798 4.340 0.004 0.000 0.257 347 Q C -0.611 175.037 176.000 -0.588 0.000 0.928 347 Q CA -0.800 54.781 55.803 -0.370 0.000 0.932 347 Q CB 1.600 30.149 28.738 -0.315 0.000 1.221 347 Q HN 0.233 nan 8.270 nan 0.000 0.434 348 V N 3.829 123.347 119.914 -0.660 0.000 2.384 348 V HA 0.393 4.515 4.120 0.004 0.000 0.287 348 V C -1.221 174.536 176.094 -0.562 0.000 1.020 348 V CA -0.772 61.217 62.300 -0.518 0.000 0.850 348 V CB 0.344 31.964 31.823 -0.338 0.000 0.987 348 V HN 0.616 nan 8.190 nan 0.000 0.436 349 Y N 1.848 122.118 120.300 -0.050 0.000 2.338 349 Y HA 0.546 5.099 4.550 0.004 0.000 0.333 349 Y C 0.699 176.607 175.900 0.014 0.000 0.968 349 Y CA -1.108 56.984 58.100 -0.013 0.000 1.123 349 Y CB 1.885 40.345 38.460 0.000 0.000 1.165 349 Y HN 0.677 nan 8.280 nan 0.000 0.452 350 T N 2.334 116.995 114.554 0.179 0.000 2.856 350 T HA 0.740 5.092 4.350 0.004 0.000 0.292 350 T C -0.491 174.332 174.700 0.204 0.000 0.980 350 T CA -0.691 61.518 62.100 0.181 0.000 1.091 350 T CB 0.639 69.611 68.868 0.173 0.000 0.936 350 T HN 0.493 nan 8.240 nan 0.000 0.503 351 L N 4.594 125.940 121.223 0.206 0.000 2.349 351 L HA 0.488 4.831 4.340 0.004 0.000 0.278 351 L C -2.199 174.725 176.870 0.090 0.000 0.996 351 L CA -2.534 52.397 54.840 0.151 0.000 0.825 351 L CB 2.213 44.364 42.059 0.152 0.000 1.243 351 L HN 0.466 nan 8.230 nan 0.000 0.412 352 P HA 0.201 nan 4.420 nan 0.000 0.274 352 P C -2.617 174.580 177.300 -0.171 0.000 1.246 352 P CA -1.310 61.759 63.100 -0.051 0.000 0.795 352 P CB -0.146 31.660 31.700 0.177 0.000 1.006 353 P HA 0.016 nan 4.420 nan 0.000 0.271 353 P C 0.188 177.390 177.300 -0.163 0.000 1.218 353 P CA 0.107 63.006 63.100 -0.335 0.000 0.780 353 P CB 0.370 31.733 31.700 -0.561 0.000 0.901 354 S N 1.703 117.336 115.700 -0.111 0.000 2.549 354 S HA 0.013 4.485 4.470 0.004 0.000 0.286 354 S C 1.510 176.088 174.600 -0.037 0.000 1.314 354 S CA -0.549 57.619 58.200 -0.054 0.000 1.062 354 S CB 0.239 63.410 63.200 -0.048 0.000 0.865 354 S HN 0.307 nan 8.310 nan 0.000 0.498 355 R N 3.863 124.364 120.500 0.001 0.000 2.170 355 R HA -0.081 4.262 4.340 0.004 0.000 0.242 355 R C 1.602 177.906 176.300 0.007 0.000 1.145 355 R CA 1.825 57.938 56.100 0.022 0.000 0.984 355 R CB -0.783 29.537 30.300 0.034 0.000 0.869 355 R HN 0.736 nan 8.270 nan 0.000 0.455 356 E N 0.708 120.903 120.200 -0.007 0.000 2.268 356 E HA -0.155 4.198 4.350 0.004 0.000 0.195 356 E C 1.585 178.172 176.600 -0.021 0.000 0.995 356 E CA 0.821 57.214 56.400 -0.011 0.000 0.836 356 E CB -0.023 29.668 29.700 -0.015 0.000 0.763 356 E HN 0.574 nan 8.360 nan 0.000 0.491 357 E N 0.217 120.395 120.200 -0.037 0.000 2.427 357 E HA -0.106 4.246 4.350 0.004 0.000 0.196 357 E C 1.518 178.094 176.600 -0.040 0.000 1.028 357 E CA 0.222 56.590 56.400 -0.052 0.000 0.864 357 E CB 0.222 29.867 29.700 -0.091 0.000 0.813 357 E HN 0.134 nan 8.360 nan 0.000 0.514 358 M N 0.443 120.034 119.600 -0.016 0.000 2.539 358 M HA -0.091 4.391 4.480 0.004 0.000 0.261 358 M C 2.121 178.428 176.300 0.012 0.000 1.069 358 M CA 1.301 56.608 55.300 0.012 0.000 1.081 358 M CB -1.252 31.375 32.600 0.045 0.000 1.412 358 M HN 0.145 nan 8.290 nan 0.000 0.482 359 T N -2.593 111.961 114.554 0.001 0.000 3.088 359 T HA 0.052 4.404 4.350 0.004 0.000 0.259 359 T C 0.830 175.527 174.700 -0.004 0.000 1.122 359 T CA 0.289 62.390 62.100 0.001 0.000 1.095 359 T CB 0.137 69.004 68.868 -0.002 0.000 0.930 359 T HN 0.099 nan 8.240 nan 0.000 0.508 360 K N 1.508 121.900 120.400 -0.013 0.000 2.127 360 K HA 0.459 4.781 4.320 0.004 0.000 0.240 360 K C 1.056 177.648 176.600 -0.013 0.000 1.024 360 K CA -0.667 55.609 56.287 -0.018 0.000 0.918 360 K CB 0.357 32.837 32.500 -0.034 0.000 1.108 360 K HN -0.165 nan 8.250 nan 0.000 0.485 361 N N 0.567 119.259 118.700 -0.015 0.000 2.354 361 N HA -0.051 4.691 4.740 0.004 0.000 0.179 361 N C -0.424 175.078 175.510 -0.012 0.000 1.021 361 N CA 0.848 53.893 53.050 -0.008 0.000 0.887 361 N CB 0.259 38.742 38.487 -0.007 0.000 0.974 361 N HN 0.441 nan 8.380 nan 0.000 0.437 362 Q N -0.289 119.490 119.800 -0.034 0.000 2.423 362 Q HA 0.574 4.916 4.340 0.004 0.000 0.278 362 Q C -0.869 175.075 176.000 -0.094 0.000 1.097 362 Q CA -0.920 54.850 55.803 -0.055 0.000 0.809 362 Q CB 3.176 31.878 28.738 -0.061 0.000 1.391 362 Q HN -0.054 nan 8.270 nan 0.000 0.428 363 V N -2.102 117.725 119.914 -0.145 0.000 3.113 363 V HA 0.755 4.877 4.120 0.004 0.000 0.316 363 V C -0.531 175.387 176.094 -0.294 0.000 1.125 363 V CA -0.822 61.344 62.300 -0.224 0.000 1.026 363 V CB 2.050 33.691 31.823 -0.304 0.000 1.080 363 V HN 0.722 nan 8.190 nan 0.000 0.444 364 S N 2.748 118.261 115.700 -0.312 0.000 2.433 364 S HA 0.694 5.166 4.470 0.004 0.000 0.310 364 S C -0.467 173.901 174.600 -0.386 0.000 1.097 364 S CA -0.494 57.520 58.200 -0.310 0.000 1.103 364 S CB 0.686 63.764 63.200 -0.203 0.000 0.992 364 S HN 0.637 nan 8.310 nan 0.000 0.469 365 L N 3.410 124.359 121.223 -0.458 0.000 2.272 365 L HA 0.456 4.798 4.340 0.004 0.000 0.289 365 L C 0.259 177.031 176.870 -0.163 0.000 1.032 365 L CA -0.447 54.145 54.840 -0.414 0.000 0.810 365 L CB 1.077 42.779 42.059 -0.594 0.000 1.205 365 L HN 0.501 nan 8.230 nan 0.000 0.422 366 T N 1.185 115.781 114.554 0.069 0.000 2.929 366 T HA 0.355 4.707 4.350 0.004 0.000 0.284 366 T C -0.635 174.330 174.700 0.442 0.000 1.014 366 T CA -0.388 61.869 62.100 0.262 0.000 1.051 366 T CB 1.861 70.858 68.868 0.214 0.000 1.028 366 T HN 0.650 nan 8.240 nan 0.000 0.485 367 c N 4.098 122.970 118.600 0.454 0.000 2.432 367 c HA 0.685 5.257 4.570 0.004 0.000 0.334 367 c C -0.983 173.195 174.090 0.148 0.000 1.155 367 c CA -0.961 55.505 56.329 0.227 0.000 1.335 367 c CB -0.662 41.835 42.510 -0.022 0.000 1.964 367 c HN 0.855 nan 8.230 nan 0.000 0.444 368 L N 7.658 128.918 121.223 0.062 0.000 2.272 368 L HA 0.773 5.116 4.340 0.004 0.000 0.289 368 L C -0.787 176.018 176.870 -0.107 0.000 1.032 368 L CA 0.204 54.954 54.840 -0.150 0.000 0.810 368 L CB 1.368 43.361 42.059 -0.110 0.000 1.205 368 L HN 0.501 nan 8.230 nan 0.000 0.422 369 V N 6.182 126.045 119.914 -0.085 0.000 2.350 369 V HA 0.579 4.701 4.120 0.004 0.000 0.285 369 V C -0.192 176.031 176.094 0.216 0.000 1.014 369 V CA -0.575 61.711 62.300 -0.023 0.000 0.831 369 V CB 1.138 32.910 31.823 -0.084 0.000 1.000 369 V HN 0.904 nan 8.190 nan 0.000 0.433 370 K N 2.455 122.962 120.400 0.178 0.000 2.466 370 K HA 0.848 5.170 4.320 0.004 0.000 0.260 370 K C 0.533 177.258 176.600 0.209 0.000 1.011 370 K CA -0.285 56.151 56.287 0.249 0.000 0.871 370 K CB 2.008 34.579 32.500 0.119 0.000 1.404 370 K HN 0.940 nan 8.250 nan 0.000 0.450 371 G N 0.594 109.473 108.800 0.133 0.000 2.160 371 G HA2 -0.257 3.706 3.960 0.004 0.000 0.251 371 G HA3 -0.257 3.706 3.960 0.004 0.000 0.251 371 G C -0.393 174.596 174.900 0.149 0.000 1.008 371 G CA 0.699 45.857 45.100 0.095 0.000 0.724 371 G HN 0.681 nan 8.290 nan 0.000 0.514 372 F N -1.295 118.690 119.950 0.059 0.000 2.432 372 F HA 0.864 5.393 4.527 0.004 0.000 0.329 372 F C -0.323 175.619 175.800 0.236 0.000 1.076 372 F CA -2.561 55.424 58.000 -0.024 0.000 1.018 372 F CB 1.301 40.075 39.000 -0.377 0.000 1.201 372 F HN 0.132 nan 8.300 nan 0.000 0.489 373 Y N 3.605 124.127 120.300 0.370 0.000 2.436 373 Y HA 0.438 4.990 4.550 0.004 0.000 0.327 373 Y C -2.848 173.341 175.900 0.481 0.000 1.138 373 Y CA -2.237 56.112 58.100 0.414 0.000 1.042 373 Y CB 2.336 40.945 38.460 0.248 0.000 1.302 373 Y HN 0.539 nan 8.280 nan 0.000 0.439 374 P HA 0.099 nan 4.420 nan 0.000 0.289 374 P C 0.255 177.519 177.300 -0.060 0.000 1.299 374 P CA 0.096 62.806 63.100 -0.651 0.000 0.766 374 P CB 1.026 32.446 31.700 -0.466 0.000 1.226 375 S N -2.420 113.033 115.700 -0.412 0.000 2.555 375 S HA -0.044 4.428 4.470 0.004 0.000 0.230 375 S C 0.465 175.057 174.600 -0.014 0.000 0.978 375 S CA 0.212 58.179 58.200 -0.389 0.000 0.934 375 S CB -0.959 61.540 63.200 -1.168 0.000 0.766 375 S HN 0.333 nan 8.310 nan 0.000 0.533 376 D N 1.900 122.290 120.400 -0.017 0.000 2.363 376 D HA 0.369 5.012 4.640 0.004 0.000 0.263 376 D C -0.202 176.108 176.300 0.017 0.000 1.258 376 D CA 0.514 54.509 54.000 -0.007 0.000 0.907 376 D CB 0.632 41.431 40.800 -0.001 0.000 1.107 376 D HN 0.412 nan 8.370 nan 0.000 0.495 377 I N 0.015 120.570 120.570 -0.025 0.000 3.229 377 I HA 0.560 4.733 4.170 0.004 0.000 0.313 377 I C -1.796 174.275 176.117 -0.077 0.000 1.317 377 I CA -0.835 60.418 61.300 -0.077 0.000 0.940 377 I CB 2.095 39.922 38.000 -0.289 0.000 1.315 377 I HN 0.342 nan 8.210 nan 0.000 0.484 378 A N 3.867 126.633 122.820 -0.089 0.000 2.402 378 A HA 0.730 5.052 4.320 0.004 0.000 0.291 378 A C -1.933 175.597 177.584 -0.090 0.000 1.051 378 A CA -0.383 51.624 52.037 -0.050 0.000 0.716 378 A CB 1.561 20.554 19.000 -0.011 0.000 1.223 378 A HN 0.326 nan 8.150 nan 0.000 0.425 379 V N 2.635 122.501 119.914 -0.081 0.000 2.531 379 V HA 0.613 4.736 4.120 0.004 0.000 0.301 379 V C -0.236 175.749 176.094 -0.182 0.000 1.034 379 V CA -0.343 61.852 62.300 -0.175 0.000 0.865 379 V CB 1.572 33.284 31.823 -0.184 0.000 0.995 379 V HN 1.026 nan 8.190 nan 0.000 0.424 380 E N 2.395 122.420 120.200 -0.291 0.000 2.446 380 E HA 0.595 4.948 4.350 0.004 0.000 0.276 380 E C -1.812 174.556 176.600 -0.387 0.000 0.969 380 E CA -0.755 55.481 56.400 -0.272 0.000 0.800 380 E CB 2.685 32.403 29.700 0.030 0.000 1.341 380 E HN 0.543 nan 8.360 nan 0.000 0.460 381 W N 0.870 122.009 121.300 -0.268 0.000 2.882 381 W HA 0.409 5.071 4.660 0.004 0.000 0.345 381 W C -0.409 176.158 176.519 0.081 0.000 1.125 381 W CA -0.255 57.039 57.345 -0.085 0.000 1.167 381 W CB 1.665 31.073 29.460 -0.087 0.000 1.431 381 W HN 0.489 nan 8.180 nan 0.000 0.543 382 E N -0.098 120.341 120.200 0.398 0.000 2.437 382 E HA 0.694 5.047 4.350 0.004 0.000 0.280 382 E C -1.701 175.057 176.600 0.263 0.000 1.044 382 E CA -1.117 55.455 56.400 0.286 0.000 0.826 382 E CB 1.939 31.745 29.700 0.176 0.000 1.358 382 E HN 0.117 nan 8.360 nan 0.000 0.459 383 S N 0.822 116.600 115.700 0.130 0.000 2.603 383 S HA 0.332 4.804 4.470 0.004 0.000 0.274 383 S C -0.955 173.617 174.600 -0.046 0.000 1.168 383 S CA -0.441 57.728 58.200 -0.052 0.000 0.963 383 S CB 0.378 63.419 63.200 -0.265 0.000 1.078 383 S HN 0.679 nan 8.310 nan 0.000 0.477 384 N N 2.833 121.495 118.700 -0.063 0.000 2.735 384 N HA -0.192 4.551 4.740 0.004 0.000 0.248 384 N C 0.861 176.370 175.510 -0.002 0.000 1.083 384 N CA 1.474 54.501 53.050 -0.038 0.000 0.703 384 N CB -1.652 36.804 38.487 -0.051 0.000 1.005 384 N HN 1.612 nan 8.380 nan 0.000 0.550 385 G N -1.513 107.299 108.800 0.019 0.000 2.189 385 G HA2 -0.358 3.604 3.960 0.004 0.000 0.267 385 G HA3 -0.358 3.604 3.960 0.004 0.000 0.267 385 G C -0.111 174.817 174.900 0.047 0.000 0.975 385 G CA 0.740 45.860 45.100 0.034 0.000 0.644 385 G HN 0.461 nan 8.290 nan 0.000 0.537 386 Q N 0.786 120.617 119.800 0.052 0.000 2.256 386 Q HA 0.414 4.756 4.340 0.004 0.000 0.257 386 Q C -2.312 173.754 176.000 0.111 0.000 0.936 386 Q CA -1.964 53.880 55.803 0.068 0.000 0.903 386 Q CB 2.160 30.932 28.738 0.055 0.000 1.263 386 Q HN 0.313 nan 8.270 nan 0.000 0.440 387 P HA 0.053 nan 4.420 nan 0.000 0.271 387 P C -0.578 176.844 177.300 0.204 0.000 1.220 387 P CA -0.047 63.157 63.100 0.172 0.000 0.768 387 P CB 0.954 32.743 31.700 0.148 0.000 0.848 388 E N 3.380 123.753 120.200 0.287 0.000 2.109 388 E HA 0.162 4.514 4.350 0.004 0.000 0.278 388 E C 0.413 177.222 176.600 0.348 0.000 0.954 388 E CA -0.501 56.075 56.400 0.294 0.000 0.779 388 E CB 0.750 30.660 29.700 0.350 0.000 1.093 388 E HN 0.337 nan 8.360 nan 0.000 0.401 389 N N 1.647 120.465 118.700 0.197 0.000 2.336 389 N HA -0.056 4.686 4.740 0.004 0.000 0.189 389 N C 0.305 175.770 175.510 -0.075 0.000 1.113 389 N CA 0.153 53.247 53.050 0.073 0.000 0.858 389 N CB 0.123 38.616 38.487 0.011 0.000 0.970 389 N HN 0.269 nan 8.380 nan 0.000 0.471 390 N N 1.081 119.789 118.700 0.013 0.000 3.303 390 N HA 0.010 4.752 4.740 0.004 0.000 0.304 390 N C -1.255 174.225 175.510 -0.050 0.000 1.302 390 N CA -0.236 52.779 53.050 -0.058 0.000 1.213 390 N CB -0.521 37.939 38.487 -0.044 0.000 1.481 390 N HN 0.208 nan 8.380 nan 0.000 0.546 391 Y N -1.704 118.551 120.300 -0.075 0.000 2.638 391 Y HA 0.731 5.284 4.550 0.004 0.000 0.339 391 Y C -1.030 174.868 175.900 -0.002 0.000 1.084 391 Y CA -1.259 56.786 58.100 -0.091 0.000 1.068 391 Y CB 1.185 39.579 38.460 -0.109 0.000 1.294 391 Y HN -0.279 nan 8.280 nan 0.000 0.480 392 K N 1.204 121.749 120.400 0.240 0.000 2.468 392 K HA 0.567 4.889 4.320 0.004 0.000 0.252 392 K C -1.565 175.208 176.600 0.288 0.000 0.932 392 K CA -0.723 55.666 56.287 0.171 0.000 0.794 392 K CB 2.327 34.868 32.500 0.069 0.000 1.241 392 K HN 0.931 nan 8.250 nan 0.000 0.428 393 T N 1.330 116.041 114.554 0.263 0.000 2.824 393 T HA 0.290 4.642 4.350 0.004 0.000 0.282 393 T C -0.029 174.772 174.700 0.168 0.000 0.993 393 T CA -0.657 61.592 62.100 0.247 0.000 0.967 393 T CB 1.382 70.407 68.868 0.262 0.000 0.960 393 T HN 0.662 nan 8.240 nan 0.000 0.441 394 T N 2.261 116.919 114.554 0.172 0.000 2.856 394 T HA 0.374 4.726 4.350 0.004 0.000 0.306 394 T C -2.294 172.462 174.700 0.094 0.000 1.062 394 T CA -1.291 60.885 62.100 0.127 0.000 1.083 394 T CB 0.088 69.047 68.868 0.152 0.000 0.984 394 T HN 0.292 nan 8.240 nan 0.000 0.542 395 P HA 0.341 nan 4.420 nan 0.000 0.274 395 P C -2.765 174.541 177.300 0.010 0.000 1.237 395 P CA -1.819 61.302 63.100 0.035 0.000 0.793 395 P CB -0.693 31.021 31.700 0.024 0.000 0.977 396 P HA 0.070 nan 4.420 nan 0.000 0.268 396 P C -0.609 176.680 177.300 -0.018 0.000 1.204 396 P CA 0.370 63.465 63.100 -0.009 0.000 0.768 396 P CB 0.299 31.938 31.700 -0.102 0.000 0.842 397 V N 4.712 124.500 119.914 -0.209 0.000 2.459 397 V HA 0.216 4.338 4.120 0.004 0.000 0.295 397 V C 0.129 176.133 176.094 -0.150 0.000 1.029 397 V CA -0.907 61.246 62.300 -0.247 0.000 0.874 397 V CB 1.657 33.130 31.823 -0.584 0.000 0.985 397 V HN 0.367 nan 8.190 nan 0.000 0.438 398 L N 4.443 125.620 121.223 -0.077 0.000 2.433 398 L HA 0.347 4.690 4.340 0.004 0.000 0.275 398 L C 0.188 176.979 176.870 -0.133 0.000 1.128 398 L CA 0.707 55.343 54.840 -0.339 0.000 0.875 398 L CB 0.146 42.032 42.059 -0.289 0.000 1.171 398 L HN 0.666 nan 8.230 nan 0.000 0.463 399 D N 1.691 122.028 120.400 -0.104 0.000 2.383 399 D HA 0.121 4.763 4.640 0.004 0.000 0.248 399 D C 1.006 177.286 176.300 -0.033 0.000 1.170 399 D CA 0.492 54.533 54.000 0.069 0.000 0.977 399 D CB 1.669 42.541 40.800 0.120 0.000 1.120 399 D HN 0.691 nan 8.370 nan 0.000 0.481 400 S N -0.081 115.615 115.700 -0.006 0.000 2.547 400 S HA -0.155 4.318 4.470 0.004 0.000 0.235 400 S C 0.809 175.381 174.600 -0.047 0.000 0.980 400 S CA 0.652 58.836 58.200 -0.027 0.000 0.941 400 S CB -0.110 63.083 63.200 -0.013 0.000 0.763 400 S HN 0.546 nan 8.310 nan 0.000 0.532 401 D N -0.071 120.295 120.400 -0.056 0.000 2.368 401 D HA 0.279 4.922 4.640 0.004 0.000 0.218 401 D C 1.271 177.513 176.300 -0.098 0.000 1.112 401 D CA 0.329 54.291 54.000 -0.063 0.000 0.834 401 D CB -0.432 40.342 40.800 -0.043 0.000 0.953 401 D HN 0.463 nan 8.370 nan 0.000 0.505 402 G N 0.206 108.923 108.800 -0.138 0.000 2.157 402 G HA2 -0.268 3.694 3.960 0.004 0.000 0.248 402 G HA3 -0.268 3.694 3.960 0.004 0.000 0.248 402 G C 0.365 175.127 174.900 -0.230 0.000 0.979 402 G CA 0.522 45.504 45.100 -0.196 0.000 0.650 402 G HN 0.870 nan 8.290 nan 0.000 0.529 403 S N -0.863 114.719 115.700 -0.196 0.000 2.747 403 S HA 0.890 5.362 4.470 0.004 0.000 0.300 403 S C -0.331 174.035 174.600 -0.391 0.000 1.121 403 S CA -0.884 57.235 58.200 -0.135 0.000 0.995 403 S CB 1.972 65.156 63.200 -0.027 0.000 1.113 403 S HN 0.457 nan 8.310 nan 0.000 0.547 404 F N 0.718 120.456 119.950 -0.352 0.000 2.523 404 F HA 0.777 5.306 4.527 0.004 0.000 0.329 404 F C -0.166 175.160 175.800 -0.790 0.000 1.061 404 F CA -0.911 56.699 58.000 -0.650 0.000 0.967 404 F CB 1.881 40.269 39.000 -1.021 0.000 1.218 404 F HN 0.768 nan 8.300 nan 0.000 0.480 405 F N 1.607 121.387 119.950 -0.284 0.000 2.662 405 F HA 0.889 5.419 4.527 0.004 0.000 0.312 405 F C -2.080 173.803 175.800 0.139 0.000 1.113 405 F CA -1.497 56.478 58.000 -0.041 0.000 0.951 405 F CB 1.432 40.411 39.000 -0.035 0.000 1.344 405 F HN 0.418 nan 8.300 nan 0.000 0.462 406 L N -0.113 121.295 121.223 0.309 0.000 2.765 406 L HA 0.740 5.083 4.340 0.004 0.000 0.263 406 L C -2.389 174.606 176.870 0.208 0.000 1.068 406 L CA -1.453 53.498 54.840 0.186 0.000 0.903 406 L CB 1.493 43.673 42.059 0.201 0.000 1.512 406 L HN 0.765 nan 8.230 nan 0.000 0.404 407 Y N -0.576 119.872 120.300 0.246 0.000 2.477 407 Y HA 0.767 5.320 4.550 0.004 0.000 0.347 407 Y C -0.149 175.869 175.900 0.197 0.000 0.981 407 Y CA -0.389 57.849 58.100 0.230 0.000 1.033 407 Y CB 2.564 41.160 38.460 0.227 0.000 1.245 407 Y HN 0.814 nan 8.280 nan 0.000 0.455 408 S N 3.288 119.222 115.700 0.390 0.000 2.502 408 S HA 0.539 5.011 4.470 0.004 0.000 0.304 408 S C -1.319 173.533 174.600 0.419 0.000 1.097 408 S CA -0.795 57.642 58.200 0.395 0.000 1.045 408 S CB 0.734 64.172 63.200 0.396 0.000 1.019 408 S HN 0.627 nan 8.310 nan 0.000 0.481 409 K N 4.399 124.954 120.400 0.258 0.000 2.450 409 K HA 0.535 4.858 4.320 0.004 0.000 0.257 409 K C -1.504 174.997 176.600 -0.165 0.000 0.953 409 K CA -0.792 55.520 56.287 0.040 0.000 0.844 409 K CB 1.070 33.582 32.500 0.019 0.000 1.103 409 K HN 0.549 nan 8.250 nan 0.000 0.429 410 L N 3.565 124.439 121.223 -0.583 0.000 2.295 410 L HA 0.456 4.798 4.340 0.004 0.000 0.285 410 L C -1.013 175.552 176.870 -0.509 0.000 1.035 410 L CA 0.295 54.693 54.840 -0.736 0.000 0.806 410 L CB 1.874 42.998 42.059 -1.558 0.000 1.214 410 L HN 0.582 nan 8.230 nan 0.000 0.426 411 T N 5.494 119.853 114.554 -0.324 0.000 2.758 411 T HA 0.632 4.984 4.350 0.004 0.000 0.285 411 T C -0.464 174.096 174.700 -0.234 0.000 0.981 411 T CA -0.342 61.605 62.100 -0.256 0.000 0.965 411 T CB 1.019 69.791 68.868 -0.160 0.000 0.927 411 T HN 0.605 nan 8.240 nan 0.000 0.448 412 V N 0.113 119.875 119.914 -0.254 0.000 3.001 412 V HA 0.646 4.768 4.120 0.004 0.000 0.314 412 V C -0.628 175.421 176.094 -0.074 0.000 1.099 412 V CA -1.333 60.865 62.300 -0.170 0.000 0.989 412 V CB 1.887 33.535 31.823 -0.292 0.000 1.040 412 V HN 0.537 nan 8.190 nan 0.000 0.434 413 D N 2.147 122.549 120.400 0.005 0.000 2.450 413 D HA 0.094 4.737 4.640 0.004 0.000 0.247 413 D C 1.020 177.362 176.300 0.071 0.000 1.162 413 D CA 0.478 54.498 54.000 0.033 0.000 0.879 413 D CB 1.476 42.309 40.800 0.055 0.000 1.163 413 D HN 0.839 nan 8.370 nan 0.000 0.472 414 K N 1.698 122.131 120.400 0.056 0.000 2.127 414 K HA -0.249 4.074 4.320 0.004 0.000 0.208 414 K C 1.712 178.407 176.600 0.157 0.000 1.047 414 K CA 1.748 58.097 56.287 0.103 0.000 0.927 414 K CB 0.074 32.614 32.500 0.067 0.000 0.716 414 K HN 0.457 nan 8.250 nan 0.000 0.450 415 S N 0.690 116.457 115.700 0.113 0.000 2.359 415 S HA -0.196 4.276 4.470 0.004 0.000 0.224 415 S C 1.905 176.587 174.600 0.137 0.000 1.035 415 S CA 1.181 59.444 58.200 0.105 0.000 1.018 415 S CB -0.501 62.743 63.200 0.074 0.000 0.876 415 S HN 0.391 nan 8.310 nan 0.000 0.448 416 R N -0.107 120.499 120.500 0.177 0.000 2.091 416 R HA -0.071 4.272 4.340 0.004 0.000 0.238 416 R C 2.236 178.732 176.300 0.327 0.000 1.136 416 R CA 1.574 57.821 56.100 0.245 0.000 0.959 416 R CB -0.445 30.050 30.300 0.326 0.000 0.856 416 R HN 0.693 nan 8.270 nan 0.000 0.437 417 W N 2.122 123.506 121.300 0.142 0.000 2.378 417 W HA -0.200 4.463 4.660 0.004 0.000 0.313 417 W C 1.430 178.013 176.519 0.108 0.000 1.197 417 W CA 1.311 58.739 57.345 0.138 0.000 1.304 417 W CB -0.103 29.375 29.460 0.031 0.000 1.148 417 W HN 0.163 nan 8.180 nan 0.000 0.494 418 Q N 0.208 120.063 119.800 0.091 0.000 2.364 418 Q HA -0.225 4.117 4.340 0.004 0.000 0.209 418 Q C 1.928 177.882 176.000 -0.077 0.000 0.977 418 Q CA 1.207 56.992 55.803 -0.029 0.000 0.885 418 Q CB -0.265 28.519 28.738 0.077 0.000 0.941 418 Q HN 0.509 nan 8.270 nan 0.000 0.464 419 Q N -1.048 118.727 119.800 -0.043 0.000 2.403 419 Q HA 0.080 4.422 4.340 0.004 0.000 0.203 419 Q C 0.800 176.746 176.000 -0.089 0.000 0.932 419 Q CA 0.405 56.183 55.803 -0.043 0.000 0.945 419 Q CB 0.709 29.449 28.738 0.003 0.000 1.045 419 Q HN 0.525 nan 8.270 nan 0.000 0.511 420 G N 1.000 109.696 108.800 -0.173 0.000 2.157 420 G HA2 -0.230 3.732 3.960 0.004 0.000 0.239 420 G HA3 -0.230 3.732 3.960 0.004 0.000 0.239 420 G C -0.062 174.746 174.900 -0.153 0.000 0.982 420 G CA -0.357 44.626 45.100 -0.195 0.000 0.650 420 G HN 0.290 nan 8.290 nan 0.000 0.527 421 N N 0.275 118.915 118.700 -0.100 0.000 2.412 421 N HA 0.244 4.986 4.740 0.004 0.000 0.254 421 N C 0.410 175.806 175.510 -0.191 0.000 1.232 421 N CA 0.572 53.530 53.050 -0.153 0.000 0.880 421 N CB 1.295 39.694 38.487 -0.147 0.000 1.076 421 N HN 0.135 nan 8.380 nan 0.000 0.458 422 V N 4.568 124.321 119.914 -0.267 0.000 2.407 422 V HA 0.362 4.484 4.120 0.004 0.000 0.278 422 V C -0.168 175.762 176.094 -0.273 0.000 1.037 422 V CA -0.304 61.918 62.300 -0.129 0.000 0.900 422 V CB 0.042 31.830 31.823 -0.058 0.000 0.983 422 V HN 0.379 nan 8.190 nan 0.000 0.459 423 F N 1.898 121.977 119.950 0.215 0.000 2.522 423 F HA 0.683 5.213 4.527 0.004 0.000 0.324 423 F C 0.573 176.542 175.800 0.282 0.000 1.077 423 F CA -0.334 57.838 58.000 0.287 0.000 0.944 423 F CB 2.246 41.474 39.000 0.381 0.000 1.175 423 F HN 0.368 nan 8.300 nan 0.000 0.468 424 S N 0.646 116.598 115.700 0.421 0.000 2.542 424 S HA 0.442 4.914 4.470 0.004 0.000 0.293 424 S C -1.513 173.036 174.600 -0.084 0.000 1.089 424 S CA -0.695 57.599 58.200 0.157 0.000 0.961 424 S CB 1.914 65.154 63.200 0.068 0.000 1.062 424 S HN 0.772 nan 8.310 nan 0.000 0.483 425 c N 3.434 121.756 118.600 -0.463 0.000 2.251 425 c HA 0.685 5.258 4.570 0.004 0.000 0.323 425 c C 0.062 173.795 174.090 -0.595 0.000 1.241 425 c CA -0.398 55.345 56.329 -0.976 0.000 1.601 425 c CB -1.102 40.708 42.510 -1.167 0.000 2.251 425 c HN 0.813 nan 8.230 nan 0.000 0.488 426 S N 4.600 119.984 115.700 -0.526 0.000 2.438 426 S HA 0.601 5.073 4.470 0.004 0.000 0.293 426 S C -0.417 173.914 174.600 -0.448 0.000 1.141 426 S CA -0.501 57.422 58.200 -0.461 0.000 1.080 426 S CB 1.237 64.316 63.200 -0.201 0.000 0.978 426 S HN 0.680 nan 8.310 nan 0.000 0.479 427 V N 4.791 124.395 119.914 -0.516 0.000 2.604 427 V HA 0.495 4.617 4.120 0.004 0.000 0.305 427 V C -0.362 175.573 176.094 -0.265 0.000 1.043 427 V CA -0.547 61.535 62.300 -0.362 0.000 0.888 427 V CB 1.743 33.350 31.823 -0.359 0.000 0.995 427 V HN 0.857 nan 8.190 nan 0.000 0.429 428 M N 4.436 123.973 119.600 -0.105 0.000 2.190 428 M HA 0.576 5.058 4.480 0.004 0.000 0.312 428 M C -1.145 175.168 176.300 0.022 0.000 0.990 428 M CA -0.334 54.989 55.300 0.039 0.000 0.927 428 M CB 1.585 34.252 32.600 0.112 0.000 1.571 428 M HN 0.895 nan 8.290 nan 0.000 0.427 429 H N 0.267 119.291 119.070 -0.077 0.000 3.079 429 H HA 0.160 4.718 4.556 0.004 0.000 0.356 429 H C 0.172 175.427 175.328 -0.121 0.000 1.221 429 H CA -0.444 55.529 56.048 -0.125 0.000 1.185 429 H CB 1.538 31.200 29.762 -0.167 0.000 1.882 429 H HN 0.770 nan 8.280 nan 0.000 0.543 430 E N 2.244 122.061 120.200 -0.637 0.000 2.204 430 E HA -0.112 4.240 4.350 0.004 0.000 0.195 430 E C 1.123 177.688 176.600 -0.058 0.000 0.990 430 E CA 1.236 57.329 56.400 -0.511 0.000 0.821 430 E CB 0.038 29.466 29.700 -0.454 0.000 0.750 430 E HN 0.447 nan 8.360 nan 0.000 0.477 431 A N 0.984 123.905 122.820 0.168 0.000 2.251 431 A HA 0.218 4.541 4.320 0.004 0.000 0.209 431 A C 0.960 178.683 177.584 0.233 0.000 1.187 431 A CA -0.131 52.064 52.037 0.263 0.000 0.823 431 A CB -0.181 19.031 19.000 0.354 0.000 0.846 431 A HN 0.166 nan 8.150 nan 0.000 0.486 432 L N -0.446 120.916 121.223 0.233 0.000 2.421 432 L HA 0.241 4.583 4.340 0.004 0.000 0.263 432 L C 0.618 177.616 176.870 0.212 0.000 1.122 432 L CA -0.934 54.017 54.840 0.184 0.000 0.804 432 L CB 0.504 42.647 42.059 0.140 0.000 1.150 432 L HN 0.427 nan 8.230 nan 0.000 0.457 433 H N 3.418 122.547 119.070 0.098 0.000 3.004 433 H HA -0.000 4.558 4.556 0.004 0.000 0.316 433 H C 0.352 175.726 175.328 0.077 0.000 1.014 433 H CA 0.327 56.421 56.048 0.076 0.000 1.454 433 H CB 0.120 29.910 29.762 0.047 0.000 1.472 433 H HN 0.516 nan 8.280 nan 0.000 0.571 434 N N 3.919 122.353 118.700 -0.443 0.000 2.714 434 N HA -0.278 4.465 4.740 0.004 0.000 0.250 434 N C -0.355 175.078 175.510 -0.127 0.000 1.117 434 N CA 1.474 54.280 53.050 -0.407 0.000 0.719 434 N CB -1.912 36.342 38.487 -0.390 0.000 1.081 434 N HN 1.027 nan 8.380 nan 0.000 0.557 435 H N -4.389 114.678 119.070 -0.005 0.000 3.010 435 H HA -0.272 4.286 4.556 0.004 0.000 0.272 435 H C -0.268 175.145 175.328 0.142 0.000 1.151 435 H CA 1.445 57.525 56.048 0.053 0.000 1.159 435 H CB -1.292 28.485 29.762 0.026 0.000 1.295 435 H HN 0.571 nan 8.280 nan 0.000 0.344 436 Y N -0.413 119.927 120.300 0.067 0.000 2.588 436 Y HA 0.564 5.116 4.550 0.004 0.000 0.343 436 Y C -0.508 175.397 175.900 0.008 0.000 1.065 436 Y CA -0.174 57.937 58.100 0.018 0.000 1.038 436 Y CB 2.697 41.153 38.460 -0.006 0.000 1.297 436 Y HN 0.098 nan 8.280 nan 0.000 0.467 437 T N 3.242 117.515 114.554 -0.467 0.000 2.977 437 T HA 0.360 4.712 4.350 0.004 0.000 0.345 437 T C -2.251 172.074 174.700 -0.624 0.000 1.562 437 T CA -0.540 61.352 62.100 -0.347 0.000 1.090 437 T CB 1.532 70.282 68.868 -0.198 0.000 1.383 437 T HN 0.732 nan 8.240 nan 0.000 0.484 438 Q N 2.097 121.678 119.800 -0.365 0.000 2.305 438 Q HA 0.690 5.033 4.340 0.004 0.000 0.271 438 Q C -1.828 174.064 176.000 -0.181 0.000 1.046 438 Q CA -0.820 54.794 55.803 -0.316 0.000 0.798 438 Q CB 1.471 30.108 28.738 -0.167 0.000 1.286 438 Q HN 0.365 nan 8.270 nan 0.000 0.435 439 K N 1.259 121.546 120.400 -0.190 0.000 2.426 439 K HA 0.453 4.775 4.320 0.004 0.000 0.254 439 K C -1.146 175.425 176.600 -0.047 0.000 0.936 439 K CA -0.402 55.822 56.287 -0.105 0.000 0.801 439 K CB 1.905 34.333 32.500 -0.120 0.000 1.139 439 K HN 0.674 nan 8.250 nan 0.000 0.424 440 S N 2.414 118.132 115.700 0.028 0.000 2.652 440 S HA 0.736 5.208 4.470 0.004 0.000 0.270 440 S C -0.679 174.028 174.600 0.178 0.000 1.243 440 S CA -0.801 57.462 58.200 0.106 0.000 0.999 440 S CB 1.024 64.276 63.200 0.087 0.000 0.973 440 S HN 0.402 nan 8.310 nan 0.000 0.544 441 L N 1.244 122.639 121.223 0.286 0.000 2.526 441 L HA 0.721 5.063 4.340 0.004 0.000 0.263 441 L C -0.762 176.371 176.870 0.439 0.000 0.943 441 L CA 0.340 55.411 54.840 0.385 0.000 0.859 441 L CB 1.924 44.279 42.059 0.492 0.000 1.313 441 L HN 1.219 nan 8.230 nan 0.000 0.406 442 S N 3.493 119.368 115.700 0.292 0.000 2.615 442 S HA 0.675 5.147 4.470 0.004 0.000 0.269 442 S C -0.971 173.451 174.600 -0.298 0.000 1.161 442 S CA -0.870 57.297 58.200 -0.055 0.000 0.817 442 S CB 0.912 64.081 63.200 -0.051 0.000 1.131 442 S HN 0.776 nan 8.310 nan 0.000 0.467 443 L N 0.000 120.789 121.223 -0.723 0.000 2.949 443 L HA 0.000 4.342 4.340 0.004 0.000 0.249 443 L CA 0.000 54.533 54.840 -0.512 0.000 0.813 443 L CB 0.000 41.678 42.059 -0.635 0.000 0.961 443 L HN 0.000 nan 8.230 nan 0.000 0.502