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 3h13_1_A DATA FIRST_RESID 240 DATA SEQUENCE PEERYKMKSK PLGICLIIDC IGNETELLRD TFTSLGYEVQ KFLHLSMHGI DATA SEQUENCE SQILGQFACM PEHRDYDSFV CVLVSRGGSQ SVYGVDQTHS GLPLHHIRRM DATA SEQUENCE FMGDSCPYLA GKPKMFFIQN YVVSXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXHREA DFFWSLCTAD MSLLEQSHSS PSLYLQCLSQ KLRQERKRPL DATA SEQUENCE LDLHIELNGY MYDWNSRVSA KEKYYVWLQH TLRKKLILSY 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 240 P HA 0.000 nan 4.420 nan 0.000 0.216 240 P C 0.000 177.293 177.300 -0.012 0.000 1.155 240 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 240 P CB 0.000 31.697 31.700 -0.004 0.000 0.726 241 E N 2.807 123.000 120.200 -0.012 0.000 2.491 241 E HA -0.002 4.349 4.350 0.001 0.000 0.250 241 E C -0.350 176.233 176.600 -0.028 0.000 1.061 241 E CA 0.357 56.747 56.400 -0.017 0.000 0.942 241 E CB 0.224 29.917 29.700 -0.012 0.000 0.957 241 E HN 0.220 nan 8.360 nan 0.000 0.480 242 E N 4.041 124.216 120.200 -0.042 0.000 2.392 242 E HA 0.111 4.461 4.350 0.001 0.000 0.264 242 E C 0.044 176.589 176.600 -0.091 0.000 1.024 242 E CA 0.149 56.507 56.400 -0.070 0.000 0.903 242 E CB 1.072 30.713 29.700 -0.098 0.000 0.963 242 E HN 0.396 nan 8.360 nan 0.000 0.432 243 R N 2.397 122.843 120.500 -0.090 0.000 2.604 243 R HA 0.190 4.531 4.340 0.001 0.000 0.281 243 R C -1.390 174.881 176.300 -0.049 0.000 1.020 243 R CA -0.653 55.410 56.100 -0.062 0.000 0.899 243 R CB 0.875 31.170 30.300 -0.008 0.000 1.205 243 R HN 0.430 nan 8.270 nan 0.000 0.450 244 Y N 2.530 122.848 120.300 0.030 0.000 2.610 244 Y HA -0.016 4.534 4.550 0.001 0.000 0.332 244 Y C 0.843 176.773 175.900 0.050 0.000 1.201 244 Y CA 0.705 58.829 58.100 0.040 0.000 1.465 244 Y CB 0.529 39.011 38.460 0.038 0.000 1.283 244 Y HN 0.361 nan 8.280 nan 0.000 0.563 245 K N 4.173 124.709 120.400 0.226 0.000 2.416 245 K HA 0.115 4.435 4.320 0.001 0.000 0.283 245 K C -0.874 175.825 176.600 0.165 0.000 1.037 245 K CA 0.025 56.412 56.287 0.167 0.000 0.995 245 K CB 0.179 32.757 32.500 0.131 0.000 0.938 245 K HN 0.581 nan 8.250 nan 0.000 0.475 246 M N 5.582 125.281 119.600 0.164 0.000 2.067 246 M HA 0.158 4.638 4.480 0.001 0.000 0.214 246 M C -0.705 175.676 176.300 0.134 0.000 0.891 246 M CA -0.193 55.186 55.300 0.131 0.000 0.697 246 M CB 1.116 33.794 32.600 0.131 0.000 1.616 246 M HN 0.598 nan 8.290 nan 0.000 0.354 247 K N -0.447 119.987 120.400 0.057 0.000 2.567 247 K HA 0.148 4.468 4.320 0.001 0.000 0.218 247 K C 0.739 177.302 176.600 -0.061 0.000 1.440 247 K CA 0.106 56.370 56.287 -0.039 0.000 0.995 247 K CB 0.898 33.336 32.500 -0.104 0.000 1.186 247 K HN 0.563 nan 8.250 nan 0.000 0.593 248 S N 1.326 117.018 115.700 -0.012 0.000 2.569 248 S HA 0.099 4.570 4.470 0.001 0.000 0.274 248 S C -0.201 174.375 174.600 -0.041 0.000 1.353 248 S CA -0.098 58.110 58.200 0.013 0.000 1.023 248 S CB 0.495 63.764 63.200 0.114 0.000 0.876 248 S HN 0.065 nan 8.310 nan 0.000 0.540 249 K N 2.458 122.849 120.400 -0.015 0.000 2.559 249 K HA 0.425 4.745 4.320 0.001 0.000 0.249 249 K C -2.410 174.175 176.600 -0.025 0.000 0.958 249 K CA -1.570 54.682 56.287 -0.058 0.000 0.901 249 K CB 1.531 34.004 32.500 -0.045 0.000 1.124 249 K HN 0.622 nan 8.250 nan 0.000 0.437 250 P HA 0.164 nan 4.420 nan 0.000 0.276 250 P C 0.733 177.807 177.300 -0.377 0.000 1.261 250 P CA -0.588 62.335 63.100 -0.295 0.000 0.800 250 P CB 1.080 32.558 31.700 -0.370 0.000 1.066 251 L N -0.914 120.008 121.223 -0.502 0.000 2.191 251 L HA 0.029 4.369 4.340 0.001 0.000 0.212 251 L C 1.440 178.016 176.870 -0.490 0.000 1.103 251 L CA 1.821 56.332 54.840 -0.548 0.000 0.769 251 L CB -0.711 40.786 42.059 -0.937 0.000 0.908 251 L HN 0.785 nan 8.230 nan 0.000 0.438 252 G N -1.274 107.154 108.800 -0.620 0.000 2.317 252 G HA2 0.227 4.187 3.960 0.001 0.000 0.293 252 G HA3 0.227 4.187 3.960 0.001 0.000 0.293 252 G C -1.508 173.351 174.900 -0.067 0.000 1.287 252 G CA -0.857 44.089 45.100 -0.258 0.000 0.850 252 G HN -0.129 nan 8.290 nan 0.000 0.515 253 I N 0.098 120.836 120.570 0.280 0.000 2.440 253 I HA 0.455 4.626 4.170 0.001 0.000 0.294 253 I C 0.066 176.339 176.117 0.260 0.000 0.995 253 I CA -0.455 61.060 61.300 0.359 0.000 1.306 253 I CB 1.634 40.014 38.000 0.633 0.000 1.407 253 I HN 0.540 nan 8.210 nan 0.000 0.501 254 C N 8.367 127.706 119.300 0.063 0.000 2.291 254 C HA 0.531 4.991 4.460 0.001 0.000 0.322 254 C C -0.451 174.412 174.990 -0.213 0.000 1.205 254 C CA -0.775 58.048 59.018 -0.326 0.000 1.495 254 C CB -0.057 27.417 27.740 -0.444 0.000 2.127 254 C HN 0.644 nan 8.230 nan 0.000 0.452 255 L N 8.093 129.128 121.223 -0.314 0.000 2.265 255 L HA 0.655 4.996 4.340 0.001 0.000 0.288 255 L C -0.509 176.218 176.870 -0.239 0.000 1.058 255 L CA 0.176 54.857 54.840 -0.265 0.000 0.809 255 L CB 0.494 42.362 42.059 -0.318 0.000 1.179 255 L HN 0.635 nan 8.230 nan 0.000 0.429 256 I N 6.879 127.381 120.570 -0.113 0.000 2.389 256 I HA 0.367 4.538 4.170 0.001 0.000 0.288 256 I C -0.633 175.509 176.117 0.042 0.000 0.999 256 I CA -0.405 60.857 61.300 -0.064 0.000 1.129 256 I CB 1.601 39.563 38.000 -0.063 0.000 1.288 256 I HN 0.522 nan 8.210 nan 0.000 0.444 257 I N 5.419 126.015 120.570 0.042 0.000 2.390 257 I HA 0.220 4.391 4.170 0.001 0.000 0.283 257 I C -0.777 175.382 176.117 0.071 0.000 1.016 257 I CA -0.274 61.078 61.300 0.088 0.000 1.151 257 I CB 1.425 39.465 38.000 0.068 0.000 1.293 257 I HN 0.476 nan 8.210 nan 0.000 0.458 258 D N 5.826 126.266 120.400 0.068 0.000 2.460 258 D HA 0.255 4.896 4.640 0.001 0.000 0.232 258 D C 0.235 176.583 176.300 0.079 0.000 1.079 258 D CA -0.389 53.653 54.000 0.070 0.000 0.864 258 D CB 1.259 42.088 40.800 0.049 0.000 1.048 258 D HN 0.463 nan 8.370 nan 0.000 0.523 259 C N 3.567 122.925 119.300 0.097 0.000 2.697 259 C HA 0.304 4.765 4.460 0.001 0.000 0.267 259 C C 2.096 177.148 174.990 0.103 0.000 1.278 259 C CA -0.182 58.899 59.018 0.105 0.000 1.708 259 C CB -1.155 26.653 27.740 0.112 0.000 1.860 259 C HN 0.674 nan 8.230 nan 0.000 0.589 260 I N -0.286 120.346 120.570 0.103 0.000 3.300 260 I HA 0.248 4.419 4.170 0.001 0.000 0.279 260 I C 1.967 178.168 176.117 0.139 0.000 1.172 260 I CA 1.327 62.683 61.300 0.092 0.000 1.431 260 I CB 0.044 38.077 38.000 0.056 0.000 1.240 260 I HN 0.297 nan 8.210 nan 0.000 0.453 261 G N 1.934 110.803 108.800 0.116 0.000 2.154 261 G HA2 -0.218 3.742 3.960 0.001 0.000 0.186 261 G HA3 -0.218 3.742 3.960 0.001 0.000 0.186 261 G C 0.230 175.166 174.900 0.060 0.000 1.000 261 G CA 0.334 45.499 45.100 0.109 0.000 0.664 261 G HN 0.434 nan 8.290 nan 0.000 0.513 262 N N 0.263 118.996 118.700 0.054 0.000 2.200 262 N HA 0.139 4.879 4.740 0.001 0.000 0.224 262 N C 1.149 176.672 175.510 0.021 0.000 1.179 262 N CA 0.473 53.536 53.050 0.021 0.000 0.877 262 N CB 0.213 38.714 38.487 0.023 0.000 1.072 262 N HN 0.295 nan 8.380 nan 0.000 0.519 263 E N 1.498 121.713 120.200 0.026 0.000 2.265 263 E HA -0.128 4.223 4.350 0.001 0.000 0.196 263 E C -0.309 176.272 176.600 -0.032 0.000 0.996 263 E CA 1.070 57.472 56.400 0.003 0.000 0.832 263 E CB -0.403 29.301 29.700 0.006 0.000 0.756 263 E HN 0.372 nan 8.360 nan 0.000 0.491 264 T N 1.806 116.341 114.554 -0.030 0.000 4.093 264 T HA -0.207 4.143 4.350 0.001 0.000 0.334 264 T C 0.094 174.759 174.700 -0.059 0.000 0.773 264 T CA 0.953 63.026 62.100 -0.046 0.000 1.900 264 T CB -1.127 67.708 68.868 -0.056 0.000 1.911 264 T HN 0.359 nan 8.240 nan 0.000 0.844 265 E N -2.532 117.634 120.200 -0.055 0.000 3.547 265 E HA -0.256 4.094 4.350 0.001 0.000 0.300 265 E C 1.350 177.897 176.600 -0.088 0.000 0.857 265 E CA 1.287 57.649 56.400 -0.063 0.000 1.039 265 E CB -2.031 27.634 29.700 -0.058 0.000 1.524 265 E HN 0.633 nan 8.360 nan 0.000 0.457 266 L N -0.043 121.116 121.223 -0.106 0.000 2.012 266 L HA -0.159 4.182 4.340 0.001 0.000 0.210 266 L C 2.525 179.279 176.870 -0.193 0.000 1.073 266 L CA 1.824 56.572 54.840 -0.154 0.000 0.748 266 L CB -0.322 41.632 42.059 -0.175 0.000 0.891 266 L HN 0.188 nan 8.230 nan 0.000 0.431 267 L N -1.171 119.957 121.223 -0.158 0.000 2.375 267 L HA -0.060 4.281 4.340 0.001 0.000 0.215 267 L C 2.690 179.552 176.870 -0.014 0.000 1.108 267 L CA 0.383 55.138 54.840 -0.142 0.000 0.830 267 L CB -0.407 41.633 42.059 -0.031 0.000 0.959 267 L HN 0.266 nan 8.230 nan 0.000 0.457 268 R N 0.735 121.218 120.500 -0.029 0.000 2.073 268 R HA -0.180 4.161 4.340 0.001 0.000 0.234 268 R C 1.689 177.972 176.300 -0.028 0.000 1.134 268 R CA 2.030 58.125 56.100 -0.009 0.000 0.952 268 R CB -0.055 30.224 30.300 -0.036 0.000 0.850 268 R HN 0.254 nan 8.270 nan 0.000 0.433 269 D N -0.359 119.995 120.400 -0.076 0.000 2.117 269 D HA -0.102 4.538 4.640 0.001 0.000 0.198 269 D C 1.805 178.023 176.300 -0.136 0.000 0.982 269 D CA 1.638 55.583 54.000 -0.092 0.000 0.828 269 D CB -0.460 40.278 40.800 -0.104 0.000 0.967 269 D HN 0.257 nan 8.370 nan 0.000 0.464 270 T N 0.429 114.841 114.554 -0.236 0.000 2.674 270 T HA -0.124 4.226 4.350 0.001 0.000 0.265 270 T C 1.732 176.197 174.700 -0.392 0.000 1.039 270 T CA 0.856 62.721 62.100 -0.392 0.000 1.150 270 T CB -0.409 68.068 68.868 -0.651 0.000 0.864 270 T HN 0.057 nan 8.240 nan 0.000 0.427 271 F N 1.491 121.347 119.950 -0.156 0.000 2.293 271 F HA -0.017 4.511 4.527 0.001 0.000 0.300 271 F C 2.778 178.599 175.800 0.035 0.000 1.086 271 F CA 0.691 58.630 58.000 -0.102 0.000 1.375 271 F CB -1.208 37.630 39.000 -0.268 0.000 1.045 271 F HN 0.103 nan 8.300 nan 0.000 0.516 272 T N -1.405 113.221 114.554 0.121 0.000 2.746 272 T HA -0.211 4.139 4.350 0.001 0.000 0.267 272 T C 2.320 177.047 174.700 0.044 0.000 1.039 272 T CA 1.685 63.834 62.100 0.081 0.000 1.142 272 T CB -0.506 68.376 68.868 0.023 0.000 0.866 272 T HN 0.255 nan 8.240 nan 0.000 0.444 273 S N 0.568 116.264 115.700 -0.007 0.000 2.419 273 S HA 0.045 4.515 4.470 0.001 0.000 0.233 273 S C 1.859 176.453 174.600 -0.009 0.000 1.016 273 S CA 0.680 58.862 58.200 -0.031 0.000 0.974 273 S CB -0.426 62.728 63.200 -0.078 0.000 0.786 273 S HN 0.450 nan 8.310 nan 0.000 0.492 274 L N 0.133 121.380 121.223 0.040 0.000 2.492 274 L HA 0.243 4.584 4.340 0.001 0.000 0.223 274 L C 1.724 178.636 176.870 0.071 0.000 1.132 274 L CA 0.613 55.506 54.840 0.088 0.000 0.850 274 L CB -0.345 41.837 42.059 0.205 0.000 0.966 274 L HN 0.585 nan 8.230 nan 0.000 0.454 275 G N -1.663 107.171 108.800 0.057 0.000 2.148 275 G HA2 -0.222 3.738 3.960 0.001 0.000 0.157 275 G HA3 -0.222 3.738 3.960 0.001 0.000 0.157 275 G C -0.277 174.503 174.900 -0.199 0.000 1.012 275 G CA -0.733 44.319 45.100 -0.079 0.000 0.677 275 G HN 0.123 nan 8.290 nan 0.000 0.506 276 Y N 0.420 120.714 120.300 -0.010 0.000 2.403 276 Y HA 0.591 5.142 4.550 0.001 0.000 0.323 276 Y C 0.747 176.615 175.900 -0.053 0.000 1.226 276 Y CA -0.753 57.318 58.100 -0.048 0.000 1.235 276 Y CB 1.093 39.538 38.460 -0.024 0.000 1.248 276 Y HN 0.163 nan 8.280 nan 0.000 0.489 277 E N 1.864 122.102 120.200 0.064 0.000 2.046 277 E HA 0.404 4.755 4.350 0.001 0.000 0.279 277 E C -1.608 175.051 176.600 0.099 0.000 0.989 277 E CA -0.390 56.037 56.400 0.045 0.000 0.798 277 E CB 0.633 30.332 29.700 -0.001 0.000 1.086 277 E HN 0.427 nan 8.360 nan 0.000 0.399 278 V N 4.995 124.953 119.914 0.074 0.000 2.465 278 V HA 0.191 4.312 4.120 0.001 0.000 0.279 278 V C -0.020 176.091 176.094 0.029 0.000 1.045 278 V CA -0.322 62.004 62.300 0.043 0.000 0.938 278 V CB 1.412 33.246 31.823 0.019 0.000 0.986 278 V HN 0.731 nan 8.190 nan 0.000 0.467 279 Q N 3.993 123.810 119.800 0.028 0.000 2.309 279 Q HA 0.466 4.807 4.340 0.001 0.000 0.270 279 Q C -0.832 175.060 176.000 -0.181 0.000 1.023 279 Q CA -0.576 55.208 55.803 -0.032 0.000 0.758 279 Q CB 2.820 31.718 28.738 0.267 0.000 1.247 279 Q HN 0.665 nan 8.270 nan 0.000 0.455 280 K N 2.756 122.922 120.400 -0.390 0.000 2.259 280 K HA 0.635 4.956 4.320 0.001 0.000 0.252 280 K C -1.513 174.687 176.600 -0.666 0.000 0.936 280 K CA -0.376 55.709 56.287 -0.336 0.000 0.810 280 K CB 0.992 33.381 32.500 -0.185 0.000 1.143 280 K HN 0.325 nan 8.250 nan 0.000 0.427 281 F N 3.220 123.125 119.950 -0.075 0.000 2.563 281 F HA 0.520 5.048 4.527 0.001 0.000 0.316 281 F C -0.428 175.292 175.800 -0.133 0.000 1.076 281 F CA -0.845 57.098 58.000 -0.096 0.000 0.921 281 F CB 1.549 40.508 39.000 -0.069 0.000 1.209 281 F HN 0.186 nan 8.300 nan 0.000 0.462 282 L N 0.518 121.680 121.223 -0.101 0.000 2.309 282 L HA 0.470 4.811 4.340 0.001 0.000 0.261 282 L C -0.766 175.851 176.870 -0.423 0.000 1.021 282 L CA -1.398 53.312 54.840 -0.216 0.000 0.823 282 L CB 1.607 43.524 42.059 -0.236 0.000 1.366 282 L HN 0.897 nan 8.230 nan 0.000 0.423 283 H N -0.666 118.464 119.070 0.099 0.000 2.506 283 H HA -0.177 4.380 4.556 0.001 0.000 0.323 283 H C -1.755 173.628 175.328 0.092 0.000 1.076 283 H CA 0.255 56.353 56.048 0.084 0.000 1.108 283 H CB -2.186 27.617 29.762 0.068 0.000 1.569 283 H HN 0.314 nan 8.280 nan 0.000 0.399 284 L N 0.860 122.181 121.223 0.164 0.000 2.322 284 L HA 0.503 4.843 4.340 0.001 0.000 0.279 284 L C 0.841 177.793 176.870 0.135 0.000 1.036 284 L CA -0.489 54.437 54.840 0.142 0.000 0.807 284 L CB 1.760 43.868 42.059 0.082 0.000 1.226 284 L HN 0.646 nan 8.230 nan 0.000 0.433 285 S N 1.835 117.617 115.700 0.136 0.000 2.661 285 S HA 0.329 4.799 4.470 0.001 0.000 0.265 285 S C 1.047 175.727 174.600 0.134 0.000 1.225 285 S CA -0.685 57.594 58.200 0.132 0.000 0.986 285 S CB 1.028 64.309 63.200 0.135 0.000 1.008 285 S HN 0.665 nan 8.310 nan 0.000 0.565 286 M N 0.054 119.739 119.600 0.142 0.000 2.108 286 M HA -0.139 4.342 4.480 0.001 0.000 0.261 286 M C 2.263 178.653 176.300 0.151 0.000 1.066 286 M CA 2.170 57.557 55.300 0.144 0.000 1.107 286 M CB -0.749 31.939 32.600 0.146 0.000 1.356 286 M HN 0.976 nan 8.290 nan 0.000 0.406 287 H N -0.161 118.947 119.070 0.063 0.000 2.353 287 H HA -0.060 4.496 4.556 0.001 0.000 0.300 287 H C 1.948 177.304 175.328 0.048 0.000 1.090 287 H CA 2.126 58.205 56.048 0.052 0.000 1.327 287 H CB -0.477 29.311 29.762 0.043 0.000 1.383 287 H HN 0.323 nan 8.280 nan 0.000 0.508 288 G N 0.452 109.278 108.800 0.044 0.000 2.418 288 G HA2 -0.205 3.755 3.960 0.001 0.000 0.217 288 G HA3 -0.205 3.755 3.960 0.001 0.000 0.217 288 G C 1.816 176.681 174.900 -0.058 0.000 1.158 288 G CA 0.972 46.053 45.100 -0.032 0.000 0.771 288 G HN 0.471 nan 8.290 nan 0.000 0.545 289 I N 1.053 121.626 120.570 0.005 0.000 2.163 289 I HA -0.198 3.973 4.170 0.001 0.000 0.243 289 I C 3.026 179.154 176.117 0.017 0.000 1.085 289 I CA 1.296 62.606 61.300 0.018 0.000 1.347 289 I CB -0.222 37.822 38.000 0.073 0.000 1.044 289 I HN 0.106 nan 8.210 nan 0.000 0.408 290 S N -0.003 115.705 115.700 0.013 0.000 2.368 290 S HA -0.274 4.196 4.470 0.001 0.000 0.225 290 S C 1.859 176.433 174.600 -0.043 0.000 1.030 290 S CA 1.496 59.704 58.200 0.014 0.000 0.999 290 S CB -0.330 62.881 63.200 0.018 0.000 0.844 290 S HN 0.410 nan 8.310 nan 0.000 0.459 291 Q N 1.299 121.013 119.800 -0.144 0.000 2.030 291 Q HA -0.053 4.288 4.340 0.001 0.000 0.204 291 Q C 1.889 177.848 176.000 -0.069 0.000 0.986 291 Q CA 1.691 57.401 55.803 -0.154 0.000 0.843 291 Q CB -0.464 28.131 28.738 -0.240 0.000 0.904 291 Q HN 0.561 nan 8.270 nan 0.000 0.420 292 I N -0.269 120.251 120.570 -0.084 0.000 2.252 292 I HA -0.252 3.918 4.170 0.001 0.000 0.245 292 I C 2.092 178.305 176.117 0.161 0.000 1.102 292 I CA 0.794 62.062 61.300 -0.053 0.000 1.385 292 I CB -0.179 37.596 38.000 -0.375 0.000 1.064 292 I HN 0.254 nan 8.210 nan 0.000 0.414 293 L N 0.164 121.473 121.223 0.143 0.000 2.042 293 L HA -0.173 4.168 4.340 0.001 0.000 0.210 293 L C 2.661 179.657 176.870 0.211 0.000 1.076 293 L CA 1.653 56.680 54.840 0.312 0.000 0.749 293 L CB -1.243 41.019 42.059 0.339 0.000 0.893 293 L HN 0.344 nan 8.230 nan 0.000 0.432 294 G N -0.902 107.942 108.800 0.073 0.000 2.440 294 G HA2 -0.273 3.688 3.960 0.001 0.000 0.218 294 G HA3 -0.273 3.688 3.960 0.001 0.000 0.218 294 G C 1.508 176.393 174.900 -0.026 0.000 1.154 294 G CA 0.484 45.570 45.100 -0.024 0.000 0.767 294 G HN 0.409 nan 8.290 nan 0.000 0.552 295 Q N -0.879 118.939 119.800 0.031 0.000 2.119 295 Q HA 0.023 4.364 4.340 0.001 0.000 0.201 295 Q C 2.236 178.191 176.000 -0.074 0.000 0.972 295 Q CA 0.868 56.648 55.803 -0.038 0.000 0.847 295 Q CB -0.163 28.546 28.738 -0.048 0.000 0.903 295 Q HN 0.538 nan 8.270 nan 0.000 0.433 296 F N 0.097 120.079 119.950 0.054 0.000 2.325 296 F HA -0.020 4.508 4.527 0.001 0.000 0.299 296 F C 2.206 178.093 175.800 0.146 0.000 1.090 296 F CA 0.846 58.945 58.000 0.166 0.000 1.392 296 F CB -0.300 38.903 39.000 0.338 0.000 1.053 296 F HN 0.039 nan 8.300 nan 0.000 0.521 297 A N -1.511 121.311 122.820 0.003 0.000 2.015 297 A HA -0.150 4.170 4.320 0.001 0.000 0.219 297 A C 2.029 179.517 177.584 -0.160 0.000 1.163 297 A CA 1.535 53.343 52.037 -0.381 0.000 0.646 297 A CB -1.309 17.187 19.000 -0.840 0.000 0.806 297 A HN 0.461 nan 8.150 nan 0.000 0.448 298 C N -0.538 118.678 119.300 -0.140 0.000 2.673 298 C HA 0.300 4.760 4.460 0.001 0.000 0.264 298 C C 1.138 175.974 174.990 -0.257 0.000 1.304 298 C CA -0.578 58.327 59.018 -0.187 0.000 1.727 298 C CB -1.521 26.114 27.740 -0.175 0.000 1.932 298 C HN 0.549 nan 8.230 nan 0.000 0.563 299 M N 3.289 122.739 119.600 -0.249 0.000 2.284 299 M HA 0.068 4.548 4.480 0.001 0.000 0.351 299 M C -0.983 175.047 176.300 -0.450 0.000 1.443 299 M CA -0.271 54.798 55.300 -0.383 0.000 1.031 299 M CB 0.306 32.591 32.600 -0.525 0.000 1.893 299 M HN 0.049 nan 8.290 nan 0.000 0.456 300 P HA -0.123 nan 4.420 nan 0.000 0.231 300 P C 0.455 177.689 177.300 -0.111 0.000 1.168 300 P CA 1.050 63.849 63.100 -0.502 0.000 0.779 300 P CB -0.058 31.454 31.700 -0.313 0.000 0.844 301 E N -0.613 119.432 120.200 -0.258 0.000 2.409 301 E HA -0.194 4.157 4.350 0.001 0.000 0.198 301 E C 1.493 177.747 176.600 -0.576 0.000 1.024 301 E CA 0.810 56.987 56.400 -0.372 0.000 0.861 301 E CB -1.257 28.241 29.700 -0.337 0.000 0.788 301 E HN 0.443 nan 8.360 nan 0.000 0.521 302 H N 1.407 120.408 119.070 -0.115 0.000 2.421 302 H HA -0.016 4.540 4.556 0.001 0.000 0.298 302 H C 2.103 177.415 175.328 -0.026 0.000 1.087 302 H CA 1.260 57.317 56.048 0.014 0.000 1.330 302 H CB -0.169 29.688 29.762 0.159 0.000 1.388 302 H HN 0.172 nan 8.280 nan 0.000 0.526 303 R N 1.252 121.881 120.500 0.214 0.000 2.133 303 R HA -0.146 4.195 4.340 0.001 0.000 0.247 303 R C 0.345 176.585 176.300 -0.100 0.000 1.151 303 R CA 1.769 57.853 56.100 -0.027 0.000 0.971 303 R CB 0.014 30.242 30.300 -0.120 0.000 0.866 303 R HN 0.347 nan 8.270 nan 0.000 0.447 304 D N -1.055 119.209 120.400 -0.227 0.000 2.339 304 D HA 0.028 4.669 4.640 0.001 0.000 0.217 304 D C -0.119 176.164 176.300 -0.029 0.000 1.050 304 D CA 0.334 54.220 54.000 -0.190 0.000 0.856 304 D CB 0.061 40.713 40.800 -0.248 0.000 0.922 304 D HN 0.284 nan 8.370 nan 0.000 0.518 305 Y N 0.330 120.688 120.300 0.098 0.000 2.496 305 Y HA 0.204 4.754 4.550 0.001 0.000 0.331 305 Y C 1.141 177.090 175.900 0.082 0.000 1.140 305 Y CA -1.261 56.893 58.100 0.091 0.000 1.166 305 Y CB 1.473 40.029 38.460 0.159 0.000 1.249 305 Y HN -0.312 nan 8.280 nan 0.000 0.479 306 D N 0.110 120.647 120.400 0.228 0.000 2.354 306 D HA 0.034 4.675 4.640 0.001 0.000 0.209 306 D C 0.095 176.469 176.300 0.124 0.000 1.015 306 D CA 0.657 54.742 54.000 0.141 0.000 0.867 306 D CB 0.466 41.324 40.800 0.097 0.000 0.933 306 D HN 0.459 nan 8.370 nan 0.000 0.520 307 S N -0.991 114.810 115.700 0.168 0.000 2.636 307 S HA 0.595 5.065 4.470 0.001 0.000 0.268 307 S C -1.520 173.256 174.600 0.294 0.000 1.159 307 S CA -1.055 57.238 58.200 0.155 0.000 0.815 307 S CB 1.982 65.253 63.200 0.120 0.000 1.130 307 S HN -0.055 nan 8.310 nan 0.000 0.471 308 F N 0.658 120.601 119.950 -0.012 0.000 2.581 308 F HA 0.776 5.303 4.527 0.001 0.000 0.311 308 F C -1.798 173.805 175.800 -0.327 0.000 1.113 308 F CA -0.681 57.261 58.000 -0.096 0.000 0.935 308 F CB 1.892 40.767 39.000 -0.208 0.000 1.232 308 F HN 0.635 nan 8.300 nan 0.000 0.445 309 V N 4.947 124.089 119.914 -1.288 0.000 2.588 309 V HA 0.507 4.628 4.120 0.001 0.000 0.304 309 V C -1.093 173.998 176.094 -1.671 0.000 1.042 309 V CA -0.852 60.608 62.300 -1.399 0.000 0.877 309 V CB 1.658 32.605 31.823 -1.460 0.000 0.996 309 V HN 1.002 nan 8.190 nan 0.000 0.425 310 C N 5.766 124.218 119.300 -1.412 0.000 2.431 310 C HA 0.830 5.291 4.460 0.001 0.000 0.321 310 C C -0.642 174.063 174.990 -0.475 0.000 1.202 310 C CA -0.189 58.251 59.018 -0.965 0.000 1.398 310 C CB 0.726 27.867 27.740 -0.999 0.000 2.047 310 C HN 0.714 nan 8.230 nan 0.000 0.465 311 V N 6.849 126.599 119.914 -0.274 0.000 2.448 311 V HA 0.619 4.740 4.120 0.001 0.000 0.295 311 V C -0.489 175.590 176.094 -0.024 0.000 1.025 311 V CA -0.462 61.797 62.300 -0.067 0.000 0.859 311 V CB 1.414 33.207 31.823 -0.050 0.000 0.988 311 V HN 0.757 nan 8.190 nan 0.000 0.431 312 L N 6.788 128.030 121.223 0.031 0.000 2.381 312 L HA 0.783 5.123 4.340 0.001 0.000 0.274 312 L C -0.900 176.018 176.870 0.080 0.000 0.988 312 L CA -0.172 54.699 54.840 0.052 0.000 0.824 312 L CB 2.035 44.128 42.059 0.057 0.000 1.263 312 L HN 0.409 nan 8.230 nan 0.000 0.410 313 V N 4.202 124.175 119.914 0.099 0.000 2.407 313 V HA 0.866 4.986 4.120 0.001 0.000 0.291 313 V C -0.245 175.944 176.094 0.159 0.000 1.018 313 V CA -0.207 62.182 62.300 0.148 0.000 0.842 313 V CB 1.217 33.136 31.823 0.160 0.000 0.996 313 V HN 0.887 nan 8.190 nan 0.000 0.426 314 S N 4.660 120.471 115.700 0.185 0.000 2.567 314 S HA 0.614 5.085 4.470 0.001 0.000 0.270 314 S C -0.844 173.864 174.600 0.180 0.000 1.152 314 S CA -0.883 57.412 58.200 0.159 0.000 0.835 314 S CB 1.769 65.027 63.200 0.096 0.000 1.115 314 S HN 0.693 nan 8.310 nan 0.000 0.459 315 R N 0.710 121.293 120.500 0.139 0.000 2.615 315 R HA 0.660 5.001 4.340 0.001 0.000 0.270 315 R C 0.650 176.837 176.300 -0.189 0.000 1.081 315 R CA 0.333 56.495 56.100 0.103 0.000 1.154 315 R CB 0.879 31.278 30.300 0.166 0.000 1.063 315 R HN 0.817 nan 8.270 nan 0.000 0.519 316 G N -0.574 107.950 108.800 -0.461 0.000 2.490 316 G HA2 0.468 4.429 3.960 0.001 0.000 0.308 316 G HA3 0.468 4.429 3.960 0.001 0.000 0.308 316 G C -1.263 173.141 174.900 -0.827 0.000 1.286 316 G CA -0.295 44.116 45.100 -1.148 0.000 0.825 316 G HN 0.709 nan 8.290 nan 0.000 0.479 317 G N -0.794 107.677 108.800 -0.549 0.000 3.075 317 G HA2 0.657 4.618 3.960 0.001 0.000 0.253 317 G HA3 0.657 4.618 3.960 0.001 0.000 0.253 317 G C 0.262 175.106 174.900 -0.094 0.000 1.353 317 G CA 0.573 45.607 45.100 -0.110 0.000 1.051 317 G HN 1.644 nan 8.290 nan 0.000 0.553 318 S N -0.968 114.704 115.700 -0.047 0.000 2.510 318 S HA 0.275 4.746 4.470 0.001 0.000 0.279 318 S C 0.375 174.932 174.600 -0.072 0.000 1.284 318 S CA 0.351 58.505 58.200 -0.077 0.000 1.059 318 S CB 0.965 64.111 63.200 -0.090 0.000 0.901 318 S HN 0.791 nan 8.310 nan 0.000 0.491 319 Q N -0.260 119.497 119.800 -0.072 0.000 2.460 319 Q HA -0.196 4.145 4.340 0.001 0.000 0.248 319 Q C -0.066 175.934 176.000 0.000 0.000 0.847 319 Q CA 1.084 56.867 55.803 -0.033 0.000 1.214 319 Q CB -2.695 26.000 28.738 -0.072 0.000 1.523 319 Q HN 1.196 nan 8.270 nan 0.000 0.602 320 S N -1.574 114.109 115.700 -0.029 0.000 2.565 320 S HA 0.805 5.276 4.470 0.001 0.000 0.269 320 S C -0.530 174.001 174.600 -0.116 0.000 1.153 320 S CA -0.355 57.826 58.200 -0.031 0.000 0.835 320 S CB 2.693 65.898 63.200 0.007 0.000 1.122 320 S HN 0.672 nan 8.310 nan 0.000 0.462 321 V N 0.210 120.089 119.914 -0.058 0.000 2.680 321 V HA 0.669 4.790 4.120 0.001 0.000 0.309 321 V C -0.547 175.576 176.094 0.047 0.000 1.052 321 V CA -0.860 61.379 62.300 -0.101 0.000 0.908 321 V CB 1.010 32.839 31.823 0.009 0.000 1.001 321 V HN 0.964 nan 8.190 nan 0.000 0.431 322 Y N 2.691 123.026 120.300 0.058 0.000 2.462 322 Y HA 0.585 5.135 4.550 0.001 0.000 0.261 322 Y C 1.816 177.748 175.900 0.053 0.000 1.146 322 Y CA -0.205 57.920 58.100 0.043 0.000 1.283 322 Y CB -0.594 37.876 38.460 0.017 0.000 1.090 322 Y HN 1.267 nan 8.280 nan 0.000 0.526 323 G N 0.980 109.895 108.800 0.192 0.000 2.582 323 G HA2 -0.342 3.619 3.960 0.001 0.000 0.288 323 G HA3 -0.342 3.619 3.960 0.001 0.000 0.288 323 G C 0.873 175.867 174.900 0.157 0.000 1.247 323 G CA 1.135 46.326 45.100 0.152 0.000 0.972 323 G HN 0.637 nan 8.290 nan 0.000 0.557 324 V N -1.622 118.370 119.914 0.130 0.000 3.646 324 V HA 0.308 4.428 4.120 0.001 0.000 0.277 324 V C 0.482 176.621 176.094 0.074 0.000 1.274 324 V CA 1.090 63.451 62.300 0.102 0.000 1.164 324 V CB -0.324 31.555 31.823 0.094 0.000 0.926 324 V HN 0.493 nan 8.190 nan 0.000 0.442 325 D N 1.860 122.309 120.400 0.081 0.000 2.372 325 D HA 0.207 4.848 4.640 0.001 0.000 0.243 325 D C 0.111 176.371 176.300 -0.066 0.000 1.121 325 D CA 0.266 54.275 54.000 0.015 0.000 0.898 325 D CB 0.911 41.720 40.800 0.015 0.000 1.202 325 D HN 0.291 nan 8.370 nan 0.000 0.428 326 Q N 1.398 121.132 119.800 -0.111 0.000 2.441 326 Q HA 0.268 4.608 4.340 0.001 0.000 0.234 326 Q C -0.024 175.797 176.000 -0.298 0.000 1.078 326 Q CA -0.028 55.661 55.803 -0.191 0.000 0.907 326 Q CB 0.966 29.631 28.738 -0.121 0.000 1.269 326 Q HN 0.369 nan 8.270 nan 0.000 0.502 327 T N 0.215 114.434 114.554 -0.559 0.000 2.787 327 T HA 0.393 4.743 4.350 0.001 0.000 0.297 327 T C -0.245 173.875 174.700 -0.968 0.000 1.221 327 T CA -0.305 61.452 62.100 -0.571 0.000 1.006 327 T CB 1.104 69.754 68.868 -0.364 0.000 1.328 327 T HN 0.540 nan 8.240 nan 0.000 0.509 328 H N 0.449 119.303 119.070 -0.360 0.000 3.170 328 H HA 0.339 4.896 4.556 0.001 0.000 0.264 328 H C 0.330 175.634 175.328 -0.040 0.000 1.113 328 H CA 0.275 56.192 56.048 -0.219 0.000 1.194 328 H CB 0.579 30.288 29.762 -0.088 0.000 1.553 328 H HN 0.523 nan 8.280 nan 0.000 0.538 329 S N 0.409 116.130 115.700 0.035 0.000 2.667 329 S HA 0.623 5.093 4.470 0.001 0.000 0.304 329 S C 0.498 175.185 174.600 0.145 0.000 1.135 329 S CA -0.628 57.640 58.200 0.113 0.000 1.125 329 S CB 1.933 65.176 63.200 0.072 0.000 0.996 329 S HN 0.260 nan 8.310 nan 0.000 0.474 330 G N 1.589 110.566 108.800 0.295 0.000 2.557 330 G HA2 0.559 4.519 3.960 0.001 0.000 0.302 330 G HA3 0.559 4.519 3.960 0.001 0.000 0.302 330 G C -0.589 174.399 174.900 0.147 0.000 1.311 330 G CA -1.068 44.230 45.100 0.331 0.000 1.030 330 G HN 0.769 nan 8.290 nan 0.000 0.509 331 L N 1.341 122.641 121.223 0.128 0.000 2.456 331 L HA 0.368 4.708 4.340 0.001 0.000 0.277 331 L C -2.030 174.827 176.870 -0.022 0.000 1.124 331 L CA -1.920 52.960 54.840 0.066 0.000 0.880 331 L CB 0.339 42.460 42.059 0.104 0.000 1.192 331 L HN 0.106 nan 8.230 nan 0.000 0.463 332 P HA 0.019 nan 4.420 nan 0.000 0.265 332 P C 0.813 177.987 177.300 -0.210 0.000 1.193 332 P CA 0.095 62.995 63.100 -0.334 0.000 0.765 332 P CB 0.588 31.702 31.700 -0.977 0.000 0.823 333 L N 2.707 123.914 121.223 -0.027 0.000 2.083 333 L HA -0.205 4.136 4.340 0.001 0.000 0.209 333 L C 2.494 179.342 176.870 -0.036 0.000 1.083 333 L CA 1.331 56.245 54.840 0.122 0.000 0.752 333 L CB -0.982 41.271 42.059 0.324 0.000 0.899 333 L HN 0.655 nan 8.230 nan 0.000 0.433 334 H N -1.373 117.604 119.070 -0.155 0.000 2.491 334 H HA -0.152 4.404 4.556 0.001 0.000 0.290 334 H C 1.650 176.972 175.328 -0.009 0.000 1.050 334 H CA 1.385 57.311 56.048 -0.204 0.000 1.309 334 H CB -0.724 28.931 29.762 -0.177 0.000 1.392 334 H HN 0.554 nan 8.280 nan 0.000 0.554 335 H N 0.226 118.969 119.070 -0.544 0.000 2.428 335 H HA 0.038 4.595 4.556 0.001 0.000 0.296 335 H C 2.234 177.513 175.328 -0.082 0.000 1.062 335 H CA 0.727 56.589 56.048 -0.310 0.000 1.350 335 H CB 0.558 30.147 29.762 -0.288 0.000 1.403 335 H HN 0.270 nan 8.280 nan 0.000 0.533 336 I N 1.155 121.792 120.570 0.113 0.000 2.133 336 I HA -0.265 3.905 4.170 0.001 0.000 0.238 336 I C 2.581 178.846 176.117 0.248 0.000 1.074 336 I CA 1.256 62.699 61.300 0.237 0.000 1.342 336 I CB -0.176 38.010 38.000 0.310 0.000 1.053 336 I HN 0.289 nan 8.210 nan 0.000 0.404 337 R N 1.194 121.676 120.500 -0.032 0.000 2.159 337 R HA -0.199 4.142 4.340 0.001 0.000 0.237 337 R C 2.279 178.588 176.300 0.014 0.000 1.131 337 R CA 1.276 57.267 56.100 -0.182 0.000 0.982 337 R CB -0.773 29.014 30.300 -0.855 0.000 0.868 337 R HN 0.353 nan 8.270 nan 0.000 0.453 338 R N 1.408 121.898 120.500 -0.017 0.000 2.105 338 R HA -0.074 4.266 4.340 0.001 0.000 0.239 338 R C 2.010 178.361 176.300 0.086 0.000 1.135 338 R CA 1.766 57.875 56.100 0.015 0.000 0.967 338 R CB -0.206 30.091 30.300 -0.006 0.000 0.861 338 R HN 0.300 nan 8.270 nan 0.000 0.442 339 M N -0.541 119.128 119.600 0.114 0.000 2.374 339 M HA -0.073 4.407 4.480 0.001 0.000 0.264 339 M C 0.572 176.752 176.300 -0.199 0.000 1.067 339 M CA 1.302 56.569 55.300 -0.055 0.000 1.103 339 M CB 0.218 32.749 32.600 -0.116 0.000 1.402 339 M HN 0.084 nan 8.290 nan 0.000 0.444 340 F N -0.759 119.362 119.950 0.285 0.000 2.639 340 F HA 0.332 4.859 4.527 0.001 0.000 0.302 340 F C 0.641 176.666 175.800 0.374 0.000 1.097 340 F CA -0.332 57.859 58.000 0.319 0.000 1.294 340 F CB -0.212 39.081 39.000 0.489 0.000 1.027 340 F HN -0.034 nan 8.300 nan 0.000 0.550 341 M N -0.396 119.492 119.600 0.480 0.000 2.226 341 M HA 0.186 4.666 4.480 0.001 0.000 0.324 341 M C 1.946 178.373 176.300 0.212 0.000 1.112 341 M CA 0.454 56.004 55.300 0.417 0.000 1.176 341 M CB 0.351 33.104 32.600 0.255 0.000 1.430 341 M HN 0.285 nan 8.290 nan 0.000 0.462 342 G N 1.107 110.006 108.800 0.165 0.000 2.547 342 G HA2 -0.296 3.665 3.960 0.001 0.000 0.221 342 G HA3 -0.296 3.665 3.960 0.001 0.000 0.221 342 G C 0.971 175.931 174.900 0.100 0.000 1.140 342 G CA 1.476 46.638 45.100 0.103 0.000 0.760 342 G HN 0.928 nan 8.290 nan 0.000 0.583 343 D N 1.195 121.653 120.400 0.097 0.000 2.097 343 D HA -0.116 4.524 4.640 0.001 0.000 0.197 343 D C 2.526 178.858 176.300 0.053 0.000 0.984 343 D CA 1.640 55.686 54.000 0.077 0.000 0.826 343 D CB -0.980 39.862 40.800 0.069 0.000 0.973 343 D HN 0.465 nan 8.370 nan 0.000 0.460 344 S N -0.984 114.741 115.700 0.042 0.000 2.496 344 S HA 0.048 4.519 4.470 0.001 0.000 0.224 344 S C 1.325 175.913 174.600 -0.020 0.000 0.996 344 S CA -0.120 58.079 58.200 -0.001 0.000 0.927 344 S CB -0.292 62.892 63.200 -0.026 0.000 0.774 344 S HN 0.416 nan 8.310 nan 0.000 0.524 345 C N 2.825 122.139 119.300 0.024 0.000 3.445 345 C HA 0.547 5.007 4.460 0.001 0.000 0.213 345 C C -2.121 172.932 174.990 0.105 0.000 1.319 345 C CA -1.731 57.303 59.018 0.027 0.000 1.402 345 C CB -0.008 27.718 27.740 -0.024 0.000 1.819 345 C HN 0.232 nan 8.230 nan 0.000 0.491 346 P HA -0.127 nan 4.420 nan 0.000 0.216 346 P C 0.850 178.260 177.300 0.182 0.000 1.150 346 P CA 1.495 64.696 63.100 0.169 0.000 0.837 346 P CB -0.047 31.771 31.700 0.196 0.000 0.786 347 Y N -1.207 119.107 120.300 0.024 0.000 2.483 347 Y HA -0.055 4.496 4.550 0.001 0.000 0.291 347 Y C 1.880 177.803 175.900 0.040 0.000 1.143 347 Y CA 0.852 58.977 58.100 0.042 0.000 1.289 347 Y CB -0.865 37.642 38.460 0.079 0.000 0.983 347 Y HN -0.032 nan 8.280 nan 0.000 0.556 348 L N -1.131 120.168 121.223 0.125 0.000 2.808 348 L HA 0.387 4.727 4.340 0.001 0.000 0.246 348 L C 0.941 177.826 176.870 0.026 0.000 1.153 348 L CA -0.466 54.398 54.840 0.039 0.000 0.956 348 L CB -0.143 41.882 42.059 -0.057 0.000 1.270 348 L HN -0.053 nan 8.230 nan 0.000 0.528 349 A N 0.276 123.123 122.820 0.045 0.000 2.567 349 A HA 0.357 4.677 4.320 0.001 0.000 0.240 349 A C 1.513 179.125 177.584 0.047 0.000 1.053 349 A CA 0.898 52.960 52.037 0.042 0.000 0.755 349 A CB -0.275 18.760 19.000 0.058 0.000 0.978 349 A HN 0.636 nan 8.150 nan 0.000 0.507 350 G N 1.724 110.556 108.800 0.053 0.000 2.168 350 G HA2 -0.255 3.706 3.960 0.001 0.000 0.263 350 G HA3 -0.255 3.706 3.960 0.001 0.000 0.263 350 G C 0.186 175.166 174.900 0.133 0.000 0.977 350 G CA 1.034 46.197 45.100 0.105 0.000 0.659 350 G HN 0.895 nan 8.290 nan 0.000 0.533 351 K N 1.097 121.524 120.400 0.046 0.000 2.203 351 K HA 0.514 4.835 4.320 0.001 0.000 0.251 351 K C -2.587 173.917 176.600 -0.161 0.000 0.944 351 K CA -2.216 54.067 56.287 -0.006 0.000 0.829 351 K CB 2.506 35.022 32.500 0.026 0.000 1.125 351 K HN -0.027 nan 8.250 nan 0.000 0.430 352 P HA 0.029 nan 4.420 nan 0.000 0.266 352 P C -1.284 175.880 177.300 -0.226 0.000 1.215 352 P CA 0.000 62.844 63.100 -0.427 0.000 0.763 352 P CB 0.414 31.717 31.700 -0.661 0.000 0.806 353 K N 4.294 124.561 120.400 -0.222 0.000 2.449 353 K HA 0.445 4.765 4.320 0.001 0.000 0.257 353 K C -0.015 176.539 176.600 -0.077 0.000 0.989 353 K CA -0.375 55.814 56.287 -0.163 0.000 0.916 353 K CB 1.083 33.416 32.500 -0.278 0.000 1.136 353 K HN 0.450 nan 8.250 nan 0.000 0.439 354 M N 3.524 122.917 119.600 -0.345 0.000 2.180 354 M HA 0.405 4.886 4.480 0.001 0.000 0.350 354 M C -0.972 174.856 176.300 -0.785 0.000 1.125 354 M CA -0.538 54.532 55.300 -0.384 0.000 1.031 354 M CB 0.692 33.006 32.600 -0.476 0.000 1.623 354 M HN 0.310 nan 8.290 nan 0.000 0.451 355 F N 3.099 122.766 119.950 -0.472 0.000 2.467 355 F HA 0.566 5.094 4.527 0.001 0.000 0.336 355 F C -0.911 174.440 175.800 -0.748 0.000 1.123 355 F CA -0.549 57.119 58.000 -0.554 0.000 0.964 355 F CB 1.101 39.783 39.000 -0.530 0.000 1.136 355 F HN 0.336 nan 8.300 nan 0.000 0.447 356 F N 4.577 124.472 119.950 -0.092 0.000 2.445 356 F HA 0.599 5.126 4.527 0.001 0.000 0.348 356 F C -0.371 175.431 175.800 0.003 0.000 1.125 356 F CA -0.848 57.177 58.000 0.042 0.000 0.983 356 F CB 1.253 40.291 39.000 0.062 0.000 1.198 356 F HN 0.175 nan 8.300 nan 0.000 0.436 357 I N 2.933 123.569 120.570 0.110 0.000 2.436 357 I HA 0.351 4.521 4.170 0.001 0.000 0.289 357 I C -0.832 175.289 176.117 0.007 0.000 1.010 357 I CA -0.969 60.335 61.300 0.007 0.000 1.098 357 I CB 2.066 39.958 38.000 -0.181 0.000 1.266 357 I HN 0.393 nan 8.210 nan 0.000 0.434 358 Q N 5.756 125.586 119.800 0.051 0.000 2.368 358 Q HA 0.376 4.717 4.340 0.001 0.000 0.263 358 Q C -1.179 174.770 176.000 -0.086 0.000 1.009 358 Q CA -0.291 55.482 55.803 -0.050 0.000 0.818 358 Q CB 0.973 29.762 28.738 0.086 0.000 1.239 358 Q HN 0.551 nan 8.270 nan 0.000 0.464 359 N N 3.020 121.608 118.700 -0.186 0.000 2.417 359 N HA 0.389 5.129 4.740 0.001 0.000 0.300 359 N C -1.810 173.555 175.510 -0.242 0.000 1.102 359 N CA -0.265 52.714 53.050 -0.119 0.000 0.886 359 N CB 0.697 39.128 38.487 -0.093 0.000 1.203 359 N HN 0.497 nan 8.380 nan 0.000 0.496 360 Y N 0.953 121.255 120.300 0.004 0.000 2.331 360 Y HA 0.508 5.058 4.550 0.001 0.000 0.334 360 Y C -0.128 175.771 175.900 -0.001 0.000 0.960 360 Y CA -0.677 57.441 58.100 0.030 0.000 1.130 360 Y CB 1.522 40.016 38.460 0.057 0.000 1.164 360 Y HN 0.095 nan 8.280 nan 0.000 0.458 361 V N 3.486 123.478 119.914 0.130 0.000 2.960 361 V HA 0.456 4.576 4.120 0.001 0.000 0.315 361 V C -0.546 175.614 176.094 0.111 0.000 1.087 361 V CA -1.179 61.171 62.300 0.083 0.000 0.982 361 V CB 2.385 34.221 31.823 0.022 0.000 1.039 361 V HN 0.424 nan 8.190 nan 0.000 0.437 362 V N 2.974 122.958 119.914 0.117 0.000 2.488 362 V HA 0.256 4.376 4.120 0.001 0.000 0.277 362 V C 0.784 176.922 176.094 0.073 0.000 1.046 362 V CA -0.071 62.295 62.300 0.109 0.000 0.986 362 V CB 1.344 33.249 31.823 0.137 0.000 0.989 362 V HN 1.130 nan 8.190 nan 0.000 0.475 397 R N 1.829 122.294 120.500 -0.058 0.000 2.293 397 R HA -0.047 4.293 4.340 0.001 0.000 0.219 397 R C 0.788 177.130 176.300 0.070 0.000 1.091 397 R CA 1.828 57.902 56.100 -0.043 0.000 1.004 397 R CB -0.379 29.974 30.300 0.090 0.000 0.865 397 R HN 0.697 nan 8.270 nan 0.000 0.469 398 E N 0.688 120.932 120.200 0.073 0.000 2.465 398 E HA 0.269 4.619 4.350 0.001 0.000 0.195 398 E C -0.087 176.677 176.600 0.274 0.000 1.028 398 E CA -0.198 56.300 56.400 0.163 0.000 0.899 398 E CB 0.523 30.219 29.700 -0.007 0.000 1.032 398 E HN 0.355 nan 8.360 nan 0.000 0.468 399 A N 1.765 124.683 122.820 0.163 0.000 2.313 399 A HA 0.180 4.501 4.320 0.001 0.000 0.261 399 A C 0.179 177.893 177.584 0.217 0.000 1.090 399 A CA 0.142 52.283 52.037 0.174 0.000 0.807 399 A CB 0.112 19.163 19.000 0.086 0.000 1.055 399 A HN 0.346 nan 8.150 nan 0.000 0.492 400 D N -1.863 118.679 120.400 0.236 0.000 3.041 400 D HA -0.156 4.484 4.640 0.001 0.000 0.220 400 D C -0.679 175.644 176.300 0.039 0.000 1.157 400 D CA 1.281 55.368 54.000 0.146 0.000 0.876 400 D CB -1.773 39.063 40.800 0.060 0.000 1.107 400 D HN 0.372 nan 8.370 nan 0.000 0.422 401 F N -0.076 119.980 119.950 0.177 0.000 2.425 401 F HA 0.583 5.110 4.527 0.001 0.000 0.331 401 F C 0.237 176.209 175.800 0.288 0.000 1.085 401 F CA -0.778 57.364 58.000 0.237 0.000 1.028 401 F CB 1.222 40.329 39.000 0.179 0.000 1.177 401 F HN -0.152 nan 8.300 nan 0.000 0.487 402 F N 4.459 124.617 119.950 0.346 0.000 2.539 402 F HA 0.344 4.872 4.527 0.001 0.000 0.328 402 F C -1.651 174.296 175.800 0.245 0.000 1.148 402 F CA -1.005 57.097 58.000 0.170 0.000 0.940 402 F CB 1.153 40.114 39.000 -0.064 0.000 1.194 402 F HN 0.459 nan 8.300 nan 0.000 0.438 403 W N 7.342 128.422 121.300 -0.366 0.000 2.453 403 W HA 0.424 5.085 4.660 0.001 0.000 0.310 403 W C -1.517 174.773 176.519 -0.382 0.000 1.000 403 W CA -0.702 56.508 57.345 -0.224 0.000 1.367 403 W CB 1.797 31.163 29.460 -0.157 0.000 1.269 403 W HN 0.487 nan 8.180 nan 0.000 0.418 404 S N 6.377 121.837 115.700 -0.401 0.000 2.438 404 S HA 0.556 5.026 4.470 0.001 0.000 0.316 404 S C -1.279 173.265 174.600 -0.093 0.000 1.084 404 S CA -0.494 57.637 58.200 -0.114 0.000 1.107 404 S CB 0.769 64.198 63.200 0.383 0.000 0.981 404 S HN 0.457 nan 8.310 nan 0.000 0.466 405 L N 6.544 127.769 121.223 0.004 0.000 2.349 405 L HA 0.690 5.031 4.340 0.001 0.000 0.278 405 L C -0.871 175.929 176.870 -0.117 0.000 0.996 405 L CA -0.372 54.450 54.840 -0.031 0.000 0.825 405 L CB 1.207 43.395 42.059 0.215 0.000 1.243 405 L HN 0.790 nan 8.230 nan 0.000 0.412 406 C N 3.779 122.837 119.300 -0.404 0.000 2.303 406 C HA 0.832 5.293 4.460 0.001 0.000 0.326 406 C C 0.137 174.984 174.990 -0.239 0.000 1.285 406 C CA -0.041 58.689 59.018 -0.480 0.000 1.675 406 C CB 0.606 27.659 27.740 -1.146 0.000 2.289 406 C HN 0.963 nan 8.230 nan 0.000 0.512 407 T N 4.556 119.063 114.554 -0.078 0.000 2.823 407 T HA 0.787 5.137 4.350 0.001 0.000 0.279 407 T C -0.238 174.467 174.700 0.008 0.000 0.998 407 T CA -0.200 61.873 62.100 -0.045 0.000 0.994 407 T CB 1.514 70.391 68.868 0.016 0.000 0.960 407 T HN 1.089 nan 8.240 nan 0.000 0.448 408 A N 1.976 124.737 122.820 -0.098 0.000 2.566 408 A HA 0.676 4.997 4.320 0.001 0.000 0.292 408 A C -0.907 176.701 177.584 0.040 0.000 1.112 408 A CA -0.812 51.175 52.037 -0.082 0.000 0.707 408 A CB 1.260 20.140 19.000 -0.199 0.000 1.302 408 A HN 0.730 nan 8.150 nan 0.000 0.409 409 D N 0.908 121.352 120.400 0.073 0.000 2.389 409 D HA 0.130 4.771 4.640 0.001 0.000 0.247 409 D C 1.092 177.522 176.300 0.217 0.000 1.128 409 D CA -0.189 53.886 54.000 0.126 0.000 0.884 409 D CB 1.086 41.937 40.800 0.086 0.000 1.194 409 D HN 0.492 nan 8.370 nan 0.000 0.441 410 M N 3.418 123.135 119.600 0.195 0.000 2.267 410 M HA -0.230 4.250 4.480 0.001 0.000 0.263 410 M C 2.016 178.385 176.300 0.115 0.000 1.063 410 M CA 1.615 57.023 55.300 0.181 0.000 1.090 410 M CB -0.276 32.408 32.600 0.140 0.000 1.392 410 M HN 0.455 nan 8.290 nan 0.000 0.422 411 S N -0.388 115.372 115.700 0.101 0.000 2.419 411 S HA -0.171 4.299 4.470 0.001 0.000 0.235 411 S C 1.864 176.508 174.600 0.074 0.000 1.019 411 S CA 1.373 59.617 58.200 0.074 0.000 0.982 411 S CB -1.170 62.068 63.200 0.063 0.000 0.789 411 S HN 0.657 nan 8.310 nan 0.000 0.490 412 L N 0.458 121.743 121.223 0.105 0.000 2.191 412 L HA -0.011 4.330 4.340 0.001 0.000 0.212 412 L C 2.437 179.334 176.870 0.044 0.000 1.103 412 L CA 1.056 55.962 54.840 0.110 0.000 0.769 412 L CB -0.514 41.673 42.059 0.213 0.000 0.908 412 L HN 0.362 nan 8.230 nan 0.000 0.438 413 L N -1.039 120.168 121.223 -0.026 0.000 2.240 413 L HA -0.112 4.229 4.340 0.001 0.000 0.211 413 L C 2.303 179.187 176.870 0.025 0.000 1.106 413 L CA 0.799 55.596 54.840 -0.071 0.000 0.793 413 L CB -0.348 41.602 42.059 -0.182 0.000 0.927 413 L HN 0.265 nan 8.230 nan 0.000 0.446 414 E N -0.028 120.190 120.200 0.029 0.000 2.106 414 E HA -0.260 4.091 4.350 0.001 0.000 0.192 414 E C 2.113 178.745 176.600 0.052 0.000 0.984 414 E CA 0.934 57.357 56.400 0.039 0.000 0.806 414 E CB 0.041 29.763 29.700 0.036 0.000 0.750 414 E HN 0.434 nan 8.360 nan 0.000 0.458 415 Q N 0.204 120.035 119.800 0.051 0.000 2.049 415 Q HA -0.058 4.282 4.340 0.001 0.000 0.198 415 Q C 0.324 176.352 176.000 0.048 0.000 0.971 415 Q CA 1.067 56.900 55.803 0.050 0.000 0.833 415 Q CB 0.355 29.127 28.738 0.056 0.000 0.896 415 Q HN 0.040 nan 8.270 nan 0.000 0.434 416 S N -0.772 114.953 115.700 0.043 0.000 2.382 416 S HA 0.139 4.609 4.470 0.001 0.000 0.228 416 S C -0.437 174.150 174.600 -0.023 0.000 0.996 416 S CA -0.639 57.563 58.200 0.003 0.000 1.094 416 S CB 0.205 63.401 63.200 -0.006 0.000 1.209 416 S HN 0.639 nan 8.310 nan 0.000 0.420 417 H N 2.256 121.302 119.070 -0.040 0.000 2.555 417 H HA 0.235 4.792 4.556 0.001 0.000 0.269 417 H C 1.443 176.742 175.328 -0.049 0.000 0.988 417 H CA 1.232 57.233 56.048 -0.079 0.000 1.178 417 H CB 0.182 29.898 29.762 -0.076 0.000 1.373 417 H HN 0.429 nan 8.280 nan 0.000 0.588 418 S N -1.034 114.366 115.700 -0.500 0.000 2.540 418 S HA 0.193 4.663 4.470 0.001 0.000 0.218 418 S C 0.393 174.910 174.600 -0.138 0.000 0.977 418 S CA -0.504 57.498 58.200 -0.331 0.000 0.918 418 S CB 0.107 63.084 63.200 -0.371 0.000 0.806 418 S HN 0.220 nan 8.310 nan 0.000 0.496 419 S N 5.108 120.754 115.700 -0.090 0.000 2.465 419 S HA 0.414 4.885 4.470 0.001 0.000 0.279 419 S C -2.445 172.163 174.600 0.015 0.000 1.201 419 S CA -1.019 57.163 58.200 -0.029 0.000 1.053 419 S CB 0.790 63.990 63.200 0.000 0.000 0.953 419 S HN 0.412 nan 8.310 nan 0.000 0.488 420 P HA 0.070 nan 4.420 nan 0.000 0.268 420 P C 0.022 177.333 177.300 0.019 0.000 1.205 420 P CA -0.283 62.823 63.100 0.010 0.000 0.771 420 P CB 0.486 32.156 31.700 -0.050 0.000 0.858 421 S N 2.897 118.639 115.700 0.071 0.000 2.576 421 S HA 0.066 4.537 4.470 0.001 0.000 0.272 421 S C 1.524 175.927 174.600 -0.328 0.000 1.352 421 S CA -0.595 57.589 58.200 -0.027 0.000 1.021 421 S CB 0.125 63.334 63.200 0.014 0.000 0.887 421 S HN 0.433 nan 8.310 nan 0.000 0.542 422 L N 0.898 121.699 121.223 -0.702 0.000 2.141 422 L HA -0.066 4.274 4.340 0.001 0.000 0.209 422 L C 2.327 178.877 176.870 -0.533 0.000 1.094 422 L CA 1.563 56.022 54.840 -0.635 0.000 0.763 422 L CB -0.568 40.992 42.059 -0.830 0.000 0.908 422 L HN 0.951 nan 8.230 nan 0.000 0.437 423 Y N 0.766 120.608 120.300 -0.764 0.000 2.097 423 Y HA -0.282 4.268 4.550 0.001 0.000 0.282 423 Y C 2.303 177.989 175.900 -0.356 0.000 1.152 423 Y CA 1.702 59.515 58.100 -0.479 0.000 1.136 423 Y CB -0.367 37.859 38.460 -0.389 0.000 0.975 423 Y HN 0.015 nan 8.280 nan 0.000 0.498 424 L N 0.029 121.026 121.223 -0.376 0.000 2.083 424 L HA -0.249 4.091 4.340 0.001 0.000 0.209 424 L C 2.533 179.155 176.870 -0.413 0.000 1.083 424 L CA 1.641 56.228 54.840 -0.421 0.000 0.752 424 L CB -0.686 41.262 42.059 -0.184 0.000 0.899 424 L HN 0.350 nan 8.230 nan 0.000 0.433 425 Q N -1.033 118.554 119.800 -0.356 0.000 2.046 425 Q HA -0.235 4.106 4.340 0.001 0.000 0.200 425 Q C 2.526 178.278 176.000 -0.412 0.000 0.975 425 Q CA 1.848 57.454 55.803 -0.329 0.000 0.836 425 Q CB -0.391 28.186 28.738 -0.268 0.000 0.896 425 Q HN 0.588 nan 8.270 nan 0.000 0.428 426 C N 0.408 119.401 119.300 -0.512 0.000 2.429 426 C HA -0.100 4.361 4.460 0.001 0.000 0.277 426 C C 2.526 177.183 174.990 -0.555 0.000 1.262 426 C CA 0.504 59.135 59.018 -0.645 0.000 1.733 426 C CB -0.961 26.280 27.740 -0.832 0.000 2.010 426 C HN 0.519 nan 8.230 nan 0.000 0.483 427 L N 1.270 122.133 121.223 -0.601 0.000 2.017 427 L HA -0.059 4.281 4.340 0.001 0.000 0.208 427 L C 2.839 179.372 176.870 -0.561 0.000 1.073 427 L CA 2.669 57.138 54.840 -0.617 0.000 0.745 427 L CB -1.087 40.479 42.059 -0.822 0.000 0.894 427 L HN 0.485 nan 8.230 nan 0.000 0.432 428 S N -1.348 114.039 115.700 -0.521 0.000 2.356 428 S HA -0.299 4.171 4.470 0.001 0.000 0.223 428 S C 2.085 176.451 174.600 -0.391 0.000 1.032 428 S CA 1.740 59.660 58.200 -0.467 0.000 1.005 428 S CB -0.405 62.572 63.200 -0.373 0.000 0.867 428 S HN 0.670 nan 8.310 nan 0.000 0.449 429 Q N 0.212 119.799 119.800 -0.355 0.000 2.030 429 Q HA -0.161 4.179 4.340 0.001 0.000 0.204 429 Q C 2.062 177.899 176.000 -0.271 0.000 0.986 429 Q CA 1.414 57.043 55.803 -0.290 0.000 0.843 429 Q CB -0.141 28.423 28.738 -0.291 0.000 0.904 429 Q HN 0.364 nan 8.270 nan 0.000 0.420 430 K N 0.464 120.682 120.400 -0.302 0.000 2.002 430 K HA -0.130 4.191 4.320 0.001 0.000 0.209 430 K C 2.231 178.689 176.600 -0.237 0.000 1.048 430 K CA 1.102 57.241 56.287 -0.246 0.000 0.930 430 K CB -0.612 31.740 32.500 -0.247 0.000 0.714 430 K HN 0.318 nan 8.250 nan 0.000 0.438 431 L N 0.337 121.372 121.223 -0.313 0.000 2.083 431 L HA -0.129 4.211 4.340 0.001 0.000 0.209 431 L C 2.816 179.518 176.870 -0.279 0.000 1.083 431 L CA 1.152 55.799 54.840 -0.322 0.000 0.752 431 L CB -0.308 41.445 42.059 -0.510 0.000 0.899 431 L HN 0.191 nan 8.230 nan 0.000 0.433 432 R N -0.294 120.029 120.500 -0.294 0.000 2.090 432 R HA -0.113 4.228 4.340 0.001 0.000 0.228 432 R C 2.173 178.375 176.300 -0.164 0.000 1.110 432 R CA 1.116 57.078 56.100 -0.230 0.000 0.973 432 R CB 0.100 30.259 30.300 -0.235 0.000 0.869 432 R HN 0.478 nan 8.270 nan 0.000 0.440 433 Q N -0.684 119.021 119.800 -0.159 0.000 2.402 433 Q HA -0.014 4.326 4.340 0.001 0.000 0.206 433 Q C -0.043 175.899 176.000 -0.097 0.000 0.919 433 Q CA 0.679 56.412 55.803 -0.117 0.000 0.923 433 Q CB 0.768 29.439 28.738 -0.113 0.000 1.048 433 Q HN 0.349 nan 8.270 nan 0.000 0.515 434 E N 0.752 120.888 120.200 -0.107 0.000 3.729 434 E HA 0.080 4.430 4.350 0.001 0.000 0.195 434 E C 0.433 176.986 176.600 -0.078 0.000 1.005 434 E CA -0.174 56.177 56.400 -0.081 0.000 1.356 434 E CB 0.420 30.076 29.700 -0.075 0.000 1.138 434 E HN 0.232 nan 8.360 nan 0.000 0.450 435 R N 0.997 121.448 120.500 -0.082 0.000 2.316 435 R HA -0.116 4.224 4.340 0.001 0.000 0.232 435 R C 1.215 177.490 176.300 -0.041 0.000 1.137 435 R CA 1.129 57.189 56.100 -0.067 0.000 1.012 435 R CB -0.275 29.988 30.300 -0.061 0.000 0.859 435 R HN 0.011 nan 8.270 nan 0.000 0.474 436 K N 0.469 120.845 120.400 -0.040 0.000 2.361 436 K HA 0.086 4.406 4.320 0.001 0.000 0.196 436 K C 0.388 176.970 176.600 -0.030 0.000 1.039 436 K CA 0.184 56.451 56.287 -0.034 0.000 1.001 436 K CB 0.266 32.744 32.500 -0.036 0.000 0.795 436 K HN 0.173 nan 8.250 nan 0.000 0.495 437 R N 1.788 122.270 120.500 -0.030 0.000 2.459 437 R HA 0.178 4.519 4.340 0.001 0.000 0.281 437 R C -2.468 173.824 176.300 -0.014 0.000 1.050 437 R CA -2.043 54.045 56.100 -0.019 0.000 1.055 437 R CB 0.160 30.449 30.300 -0.017 0.000 1.045 437 R HN -0.076 nan 8.270 nan 0.000 0.495 438 P HA -0.087 nan 4.420 nan 0.000 0.267 438 P C 0.493 177.791 177.300 -0.004 0.000 1.200 438 P CA -0.085 63.016 63.100 0.002 0.000 0.772 438 P CB 0.577 32.288 31.700 0.018 0.000 0.855 439 L N 3.843 125.041 121.223 -0.042 0.000 2.043 439 L HA -0.205 4.135 4.340 0.001 0.000 0.212 439 L C 2.097 178.990 176.870 0.037 0.000 1.075 439 L CA 1.893 56.686 54.840 -0.079 0.000 0.752 439 L CB -1.481 40.400 42.059 -0.297 0.000 0.891 439 L HN 0.243 nan 8.230 nan 0.000 0.432 440 L N -0.378 120.882 121.223 0.062 0.000 2.042 440 L HA -0.222 4.118 4.340 0.001 0.000 0.210 440 L C 2.084 179.062 176.870 0.180 0.000 1.076 440 L CA 1.870 56.817 54.840 0.178 0.000 0.749 440 L CB -1.013 41.106 42.059 0.099 0.000 0.893 440 L HN 0.356 nan 8.230 nan 0.000 0.432 441 D N -0.961 119.506 120.400 0.111 0.000 2.144 441 D HA -0.147 4.493 4.640 0.001 0.000 0.200 441 D C 2.350 178.709 176.300 0.099 0.000 0.978 441 D CA 1.157 55.215 54.000 0.096 0.000 0.833 441 D CB -0.111 40.724 40.800 0.057 0.000 0.961 441 D HN 0.332 nan 8.370 nan 0.000 0.470 442 L N 0.067 121.341 121.223 0.084 0.000 2.093 442 L HA -0.141 4.199 4.340 0.001 0.000 0.208 442 L C 2.509 179.435 176.870 0.093 0.000 1.085 442 L CA 0.922 55.789 54.840 0.046 0.000 0.755 442 L CB -0.456 41.598 42.059 -0.008 0.000 0.904 442 L HN 0.188 nan 8.230 nan 0.000 0.435 443 H N 0.343 119.483 119.070 0.117 0.000 2.423 443 H HA -0.112 4.445 4.556 0.001 0.000 0.297 443 H C 2.261 177.685 175.328 0.161 0.000 1.075 443 H CA 1.248 57.407 56.048 0.185 0.000 1.342 443 H CB 0.390 30.355 29.762 0.337 0.000 1.395 443 H HN 0.165 nan 8.280 nan 0.000 0.530 444 I N 1.254 121.987 120.570 0.270 0.000 2.179 444 I HA -0.220 3.950 4.170 0.001 0.000 0.242 444 I C 2.197 178.412 176.117 0.163 0.000 1.088 444 I CA 1.135 62.565 61.300 0.216 0.000 1.357 444 I CB -0.952 37.147 38.000 0.165 0.000 1.051 444 I HN 0.338 nan 8.210 nan 0.000 0.409 445 E N 0.665 120.933 120.200 0.114 0.000 2.110 445 E HA -0.231 4.119 4.350 0.001 0.000 0.193 445 E C 2.317 178.973 176.600 0.093 0.000 0.988 445 E CA 0.883 57.339 56.400 0.094 0.000 0.804 445 E CB -0.244 29.485 29.700 0.049 0.000 0.745 445 E HN 0.408 nan 8.360 nan 0.000 0.458 446 L N 1.516 122.745 121.223 0.009 0.000 2.083 446 L HA -0.207 4.134 4.340 0.001 0.000 0.209 446 L C 1.872 178.789 176.870 0.078 0.000 1.083 446 L CA 1.251 56.059 54.840 -0.054 0.000 0.752 446 L CB -0.152 41.755 42.059 -0.253 0.000 0.899 446 L HN 0.039 nan 8.230 nan 0.000 0.433 447 N N 0.558 119.328 118.700 0.118 0.000 2.043 447 N HA -0.172 4.569 4.740 0.001 0.000 0.193 447 N C 1.748 177.467 175.510 0.348 0.000 1.037 447 N CA 1.697 54.882 53.050 0.224 0.000 0.851 447 N CB -0.999 37.685 38.487 0.327 0.000 1.027 447 N HN 0.518 nan 8.380 nan 0.000 0.422 448 G N -0.546 108.445 108.800 0.318 0.000 2.440 448 G HA2 -0.294 3.666 3.960 0.001 0.000 0.218 448 G HA3 -0.294 3.666 3.960 0.001 0.000 0.218 448 G C 1.571 176.646 174.900 0.291 0.000 1.154 448 G CA 0.743 46.026 45.100 0.304 0.000 0.767 448 G HN 0.413 nan 8.290 nan 0.000 0.552 449 Y N 0.569 120.941 120.300 0.120 0.000 2.145 449 Y HA -0.138 4.412 4.550 0.001 0.000 0.286 449 Y C 2.861 178.840 175.900 0.130 0.000 1.145 449 Y CA 1.826 59.980 58.100 0.091 0.000 1.148 449 Y CB 0.037 38.506 38.460 0.014 0.000 0.981 449 Y HN 0.070 nan 8.280 nan 0.000 0.507 450 M N -1.232 118.563 119.600 0.324 0.000 2.175 450 M HA -0.216 4.265 4.480 0.001 0.000 0.264 450 M C 1.930 178.334 176.300 0.174 0.000 1.063 450 M CA 1.471 56.905 55.300 0.224 0.000 1.119 450 M CB -1.509 31.149 32.600 0.097 0.000 1.377 450 M HN 0.411 nan 8.290 nan 0.000 0.415 451 Y N 0.453 120.843 120.300 0.151 0.000 2.200 451 Y HA -0.266 4.285 4.550 0.001 0.000 0.290 451 Y C 2.369 178.312 175.900 0.072 0.000 1.137 451 Y CA 1.664 59.828 58.100 0.106 0.000 1.163 451 Y CB -0.276 38.241 38.460 0.095 0.000 0.988 451 Y HN 0.310 nan 8.280 nan 0.000 0.518 452 D N -0.540 119.992 120.400 0.219 0.000 2.117 452 D HA -0.241 4.399 4.640 0.001 0.000 0.198 452 D C 2.042 178.386 176.300 0.074 0.000 0.982 452 D CA 1.344 55.401 54.000 0.096 0.000 0.828 452 D CB -0.435 40.379 40.800 0.023 0.000 0.967 452 D HN 0.456 nan 8.370 nan 0.000 0.464 453 W N 1.200 122.441 121.300 -0.098 0.000 2.355 453 W HA -0.191 4.469 4.660 0.001 0.000 0.309 453 W C 1.411 177.914 176.519 -0.026 0.000 1.206 453 W CA 1.033 58.329 57.345 -0.082 0.000 1.284 453 W CB -0.564 28.863 29.460 -0.055 0.000 1.145 453 W HN -0.042 nan 8.180 nan 0.000 0.502 454 N N 0.832 119.545 118.700 0.022 0.000 2.205 454 N HA -0.194 4.547 4.740 0.001 0.000 0.186 454 N C 1.966 177.386 175.510 -0.149 0.000 1.015 454 N CA 2.393 55.366 53.050 -0.127 0.000 0.862 454 N CB -0.894 37.575 38.487 -0.031 0.000 0.986 454 N HN 0.268 nan 8.380 nan 0.000 0.429 455 S N -0.071 115.590 115.700 -0.066 0.000 2.515 455 S HA 0.048 4.519 4.470 0.001 0.000 0.231 455 S C 1.490 176.015 174.600 -0.125 0.000 0.987 455 S CA 0.378 58.546 58.200 -0.053 0.000 0.936 455 S CB 0.042 63.244 63.200 0.004 0.000 0.766 455 S HN 0.272 nan 8.310 nan 0.000 0.528 456 R N 0.662 121.023 120.500 -0.232 0.000 2.397 456 R HA 0.355 4.696 4.340 0.001 0.000 0.241 456 R C 0.316 176.403 176.300 -0.356 0.000 0.914 456 R CA 0.276 56.221 56.100 -0.258 0.000 1.071 456 R CB 0.883 31.034 30.300 -0.248 0.000 1.116 456 R HN 0.501 nan 8.270 nan 0.000 0.524 457 V N -2.479 117.163 119.914 -0.454 0.000 3.155 457 V HA 0.586 4.707 4.120 0.001 0.000 0.313 457 V C 0.159 176.102 176.094 -0.252 0.000 1.162 457 V CA -1.233 60.806 62.300 -0.435 0.000 1.048 457 V CB 1.829 33.199 31.823 -0.755 0.000 1.092 457 V HN 0.124 nan 8.190 nan 0.000 0.447 458 S N 0.821 116.415 115.700 -0.176 0.000 2.585 458 S HA 0.553 5.024 4.470 0.001 0.000 0.273 458 S C 1.461 176.018 174.600 -0.071 0.000 1.339 458 S CA 0.080 58.224 58.200 -0.093 0.000 1.028 458 S CB 1.013 64.179 63.200 -0.056 0.000 0.906 458 S HN 2.044 nan 8.310 nan 0.000 0.528 459 A N 2.279 125.084 122.820 -0.025 0.000 1.915 459 A HA -0.224 4.097 4.320 0.001 0.000 0.220 459 A C 2.124 179.723 177.584 0.025 0.000 1.198 459 A CA 2.054 54.103 52.037 0.020 0.000 0.647 459 A CB -0.980 18.043 19.000 0.039 0.000 0.825 459 A HN 0.909 nan 8.150 nan 0.000 0.456 460 K N -0.738 119.670 120.400 0.013 0.000 2.362 460 K HA -0.082 4.238 4.320 0.001 0.000 0.200 460 K C 1.305 177.899 176.600 -0.009 0.000 1.046 460 K CA 1.248 57.547 56.287 0.019 0.000 0.952 460 K CB -0.060 32.456 32.500 0.028 0.000 0.753 460 K HN 0.657 nan 8.250 nan 0.000 0.466 461 E N 0.387 120.572 120.200 -0.025 0.000 2.474 461 E HA 0.026 4.376 4.350 0.001 0.000 0.195 461 E C -0.324 176.251 176.600 -0.042 0.000 1.039 461 E CA 0.030 56.436 56.400 0.009 0.000 0.881 461 E CB 0.473 30.222 29.700 0.082 0.000 0.970 461 E HN 0.150 nan 8.360 nan 0.000 0.486 462 K N 0.390 120.700 120.400 -0.150 0.000 2.168 462 K HA 0.235 4.555 4.320 0.001 0.000 0.258 462 K C -0.792 175.479 176.600 -0.548 0.000 1.010 462 K CA 0.094 56.236 56.287 -0.243 0.000 0.929 462 K CB 0.603 32.903 32.500 -0.333 0.000 0.998 462 K HN -0.064 nan 8.250 nan 0.000 0.479 463 Y N 0.558 120.701 120.300 -0.262 0.000 2.361 463 Y HA 0.264 4.815 4.550 0.001 0.000 0.337 463 Y C -0.977 174.602 175.900 -0.535 0.000 0.965 463 Y CA -0.839 57.090 58.100 -0.284 0.000 1.091 463 Y CB 1.268 39.654 38.460 -0.123 0.000 1.182 463 Y HN 0.395 nan 8.280 nan 0.000 0.450 464 Y N 2.236 122.577 120.300 0.070 0.000 2.331 464 Y HA 0.592 5.143 4.550 0.001 0.000 0.338 464 Y C -0.476 175.418 175.900 -0.009 0.000 0.976 464 Y CA -1.145 56.958 58.100 0.005 0.000 1.137 464 Y CB 1.408 39.865 38.460 -0.006 0.000 1.172 464 Y HN 0.237 nan 8.280 nan 0.000 0.478 465 V N 3.296 123.276 119.914 0.110 0.000 2.384 465 V HA 0.220 4.340 4.120 0.001 0.000 0.287 465 V C -1.080 175.166 176.094 0.254 0.000 1.020 465 V CA -1.045 61.321 62.300 0.110 0.000 0.850 465 V CB 1.144 33.019 31.823 0.087 0.000 0.987 465 V HN 0.765 nan 8.190 nan 0.000 0.436 466 W N 6.942 128.277 121.300 0.058 0.000 2.475 466 W HA 0.751 5.412 4.660 0.002 0.000 0.317 466 W C -1.388 175.173 176.519 0.070 0.000 1.046 466 W CA -0.955 56.435 57.345 0.075 0.000 1.215 466 W CB 1.632 31.131 29.460 0.065 0.000 1.335 466 W HN 0.478 nan 8.180 nan 0.000 0.471 467 L N 6.010 126.955 121.223 -0.464 0.000 2.362 467 L HA 0.561 4.902 4.340 0.001 0.000 0.275 467 L C -1.153 175.133 176.870 -0.973 0.000 0.998 467 L CA -0.434 54.015 54.840 -0.650 0.000 0.820 467 L CB 1.740 43.486 42.059 -0.522 0.000 1.270 467 L HN 0.465 nan 8.230 nan 0.000 0.415 468 Q N 2.971 122.218 119.800 -0.922 0.000 2.305 468 Q HA 0.596 4.937 4.340 0.001 0.000 0.271 468 Q C -1.660 174.107 176.000 -0.388 0.000 1.046 468 Q CA -0.436 54.907 55.803 -0.767 0.000 0.798 468 Q CB 1.525 29.641 28.738 -1.037 0.000 1.286 468 Q HN 0.880 nan 8.270 nan 0.000 0.435 469 H N -1.341 117.554 119.070 -0.292 0.000 3.008 469 H HA 0.738 5.295 4.556 0.001 0.000 0.354 469 H C -0.749 174.581 175.328 0.003 0.000 1.252 469 H CA -0.458 55.520 56.048 -0.117 0.000 1.117 469 H CB 1.475 31.169 29.762 -0.113 0.000 1.857 469 H HN 0.426 nan 8.280 nan 0.000 0.547 470 T N 0.201 114.919 114.554 0.274 0.000 3.487 470 T HA 0.320 4.671 4.350 0.001 0.000 0.287 470 T C -0.024 174.891 174.700 0.358 0.000 1.004 470 T CA -0.617 61.616 62.100 0.223 0.000 0.977 470 T CB -0.686 68.289 68.868 0.179 0.000 1.180 470 T HN 0.433 nan 8.240 nan 0.000 0.490 471 L N 1.242 122.807 121.223 0.570 0.000 2.483 471 L HA 0.390 4.731 4.340 0.001 0.000 0.276 471 L C 1.533 178.616 176.870 0.355 0.000 1.213 471 L CA -0.183 54.942 54.840 0.474 0.000 0.843 471 L CB 0.548 42.829 42.059 0.370 0.000 1.107 471 L HN 0.290 nan 8.230 nan 0.000 0.487 472 R N 1.128 121.804 120.500 0.294 0.000 2.487 472 R HA 0.259 4.600 4.340 0.001 0.000 0.272 472 R C -0.405 175.842 176.300 -0.089 0.000 0.928 472 R CA -0.048 56.106 56.100 0.090 0.000 1.077 472 R CB 0.775 31.116 30.300 0.069 0.000 1.265 472 R HN 0.572 nan 8.270 nan 0.000 0.537 473 K N 0.563 120.830 120.400 -0.222 0.000 2.522 473 K HA 0.263 4.584 4.320 0.001 0.000 0.275 473 K C -1.224 175.326 176.600 -0.084 0.000 1.006 473 K CA -0.999 55.088 56.287 -0.334 0.000 0.890 473 K CB 2.191 34.210 32.500 -0.802 0.000 1.475 473 K HN -0.217 nan 8.250 nan 0.000 0.441 474 K N 1.719 122.096 120.400 -0.038 0.000 2.412 474 K HA 0.102 4.423 4.320 0.001 0.000 0.281 474 K C -0.942 175.756 176.600 0.163 0.000 1.027 474 K CA -0.294 56.026 56.287 0.055 0.000 0.989 474 K CB 0.288 32.801 32.500 0.022 0.000 0.935 474 K HN 0.391 nan 8.250 nan 0.000 0.475 475 L N 7.239 128.568 121.223 0.176 0.000 2.294 475 L HA 0.464 4.805 4.340 0.001 0.000 0.283 475 L C -1.348 175.552 176.870 0.051 0.000 1.015 475 L CA -0.250 54.694 54.840 0.173 0.000 0.831 475 L CB 0.905 43.013 42.059 0.082 0.000 1.217 475 L HN 0.621 nan 8.230 nan 0.000 0.420 476 I N 6.081 126.688 120.570 0.061 0.000 2.447 476 I HA 0.257 4.427 4.170 0.001 0.000 0.287 476 I C -0.148 175.996 176.117 0.045 0.000 1.023 476 I CA -0.566 60.751 61.300 0.028 0.000 1.083 476 I CB 1.998 40.007 38.000 0.015 0.000 1.245 476 I HN 0.467 nan 8.210 nan 0.000 0.434 477 L N 6.628 127.875 121.223 0.042 0.000 2.672 477 L HA 0.235 4.576 4.340 0.001 0.000 0.238 477 L C 0.177 177.097 176.870 0.083 0.000 1.392 477 L CA 0.104 55.002 54.840 0.097 0.000 1.238 477 L CB -1.354 40.788 42.059 0.138 0.000 1.548 477 L HN 0.794 nan 8.230 nan 0.000 0.423 478 S N -1.852 113.889 115.700 0.068 0.000 2.663 478 S HA 0.314 4.784 4.470 0.001 0.000 0.264 478 S C -1.173 173.493 174.600 0.109 0.000 1.112 478 S CA -0.944 57.297 58.200 0.069 0.000 0.823 478 S CB 1.350 64.571 63.200 0.035 0.000 1.111 478 S HN 0.096 nan 8.310 nan 0.000 0.476 479 Y N 0.000 120.295 120.300 -0.008 0.000 2.660 479 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 479 Y CA 0.000 58.099 58.100 -0.003 0.000 1.940 479 Y CB 0.000 38.455 38.460 -0.008 0.000 1.050 479 Y HN 0.000 nan 8.280 nan 0.000 0.758