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 2a1a_1_B DATA FIRST_RESID 255 DATA SEQUENCE GAHTVDKRFG MDFKEIELIG SGGFGQVFKA KHRIDGKTYV IKRVKYNNEK DATA SEQUENCE AEREVKALAK LDHVNIVHYN GCWDGFDYDP ETSXXXXXXX XXXXXXXXXX DATA SEQUENCE SRSKTKCLFI QMEFCDKGTL EQWIEKRRGE KLDKVLALEL FEQITKGVDY DATA SEQUENCE IHSKKLINRD LKPSNIFLVD TKQVKIGDFG LVTSLKNDGK RXRSKGTLRY DATA SEQUENCE MSPEQISSQD YGKEVDLYAL GLILAELLHV CDTAFETSKF FTDLRDGIIS DATA SEQUENCE DIFDKKEKTL LQKLLSKKPE DRPNTSEILR TLTVWKK 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 255 G HA2 0.000 nan 3.960 nan 0.000 0.244 255 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 255 G C 0.000 174.994 174.900 0.157 0.000 0.946 255 G CA 0.000 45.208 45.100 0.180 0.000 0.502 256 A N 0.243 123.121 122.820 0.096 0.000 2.265 256 A HA 0.378 4.698 4.320 0.000 0.000 0.213 256 A C 1.320 178.941 177.584 0.062 0.000 1.255 256 A CA 1.130 53.198 52.037 0.050 0.000 0.862 256 A CB -0.844 18.144 19.000 -0.020 0.000 0.852 256 A HN 0.592 nan 8.150 nan 0.000 0.484 257 H N -1.433 117.800 119.070 0.273 0.000 2.544 257 H HA 0.126 4.682 4.556 0.000 0.000 0.269 257 H C 0.765 176.440 175.328 0.579 0.000 0.970 257 H CA 1.356 57.630 56.048 0.376 0.000 1.219 257 H CB 0.558 30.512 29.762 0.321 0.000 1.421 257 H HN 0.362 nan 8.280 nan 0.000 0.555 258 T N -0.149 114.714 114.554 0.514 0.000 2.876 258 T HA 0.392 4.742 4.350 0.000 0.000 0.289 258 T C 0.437 175.172 174.700 0.058 0.000 1.014 258 T CA -0.608 61.668 62.100 0.293 0.000 0.986 258 T CB 1.388 70.335 68.868 0.131 0.000 1.021 258 T HN 0.037 nan 8.240 nan 0.000 0.458 259 V N 0.885 120.721 119.914 -0.130 0.000 3.330 259 V HA 0.424 4.544 4.120 0.000 0.000 0.309 259 V C 0.276 176.301 176.094 -0.116 0.000 1.481 259 V CA -0.380 61.815 62.300 -0.175 0.000 1.068 259 V CB -0.324 31.292 31.823 -0.344 0.000 0.935 259 V HN 0.851 nan 8.190 nan 0.000 0.453 260 D N 1.882 122.264 120.400 -0.029 0.000 2.451 260 D HA 0.056 4.696 4.640 0.000 0.000 0.254 260 D C 1.365 177.673 176.300 0.015 0.000 1.204 260 D CA 0.552 54.574 54.000 0.037 0.000 0.896 260 D CB 0.954 41.753 40.800 -0.003 0.000 1.136 260 D HN 0.236 nan 8.370 nan 0.000 0.499 261 K N 3.133 123.549 120.400 0.026 0.000 2.063 261 K HA -0.209 4.111 4.320 0.000 0.000 0.208 261 K C 1.908 178.479 176.600 -0.048 0.000 1.048 261 K CA 0.948 57.231 56.287 -0.007 0.000 0.928 261 K CB 0.045 32.551 32.500 0.011 0.000 0.713 261 K HN 0.431 nan 8.250 nan 0.000 0.442 262 R N -0.071 120.382 120.500 -0.078 0.000 2.092 262 R HA -0.124 4.216 4.340 0.000 0.000 0.231 262 R C 2.212 178.366 176.300 -0.243 0.000 1.119 262 R CA 0.963 56.923 56.100 -0.233 0.000 0.970 262 R CB -0.279 29.774 30.300 -0.413 0.000 0.864 262 R HN 0.083 nan 8.270 nan 0.000 0.440 263 F N 0.883 120.637 119.950 -0.327 0.000 2.091 263 F HA -0.080 4.447 4.527 0.000 0.000 0.299 263 F C 1.976 177.734 175.800 -0.071 0.000 1.103 263 F CA 1.817 59.708 58.000 -0.182 0.000 1.228 263 F CB -1.111 37.739 39.000 -0.250 0.000 0.984 263 F HN 0.129 nan 8.300 nan 0.000 0.477 264 G N -0.101 108.692 108.800 -0.011 0.000 2.402 264 G HA2 -0.256 3.704 3.960 0.000 0.000 0.216 264 G HA3 -0.256 3.704 3.960 0.000 0.000 0.216 264 G C 1.772 176.622 174.900 -0.085 0.000 1.162 264 G CA 0.757 45.793 45.100 -0.107 0.000 0.777 264 G HN 0.379 nan 8.290 nan 0.000 0.539 265 M N 0.376 119.917 119.600 -0.099 0.000 2.358 265 M HA -0.002 4.479 4.480 0.000 0.000 0.264 265 M C 1.238 177.418 176.300 -0.200 0.000 1.064 265 M CA 1.098 56.315 55.300 -0.137 0.000 1.093 265 M CB 0.104 32.618 32.600 -0.143 0.000 1.401 265 M HN 0.063 nan 8.290 nan 0.000 0.440 266 D N -1.431 118.844 120.400 -0.209 0.000 2.423 266 D HA 0.205 4.845 4.640 0.000 0.000 0.208 266 D C -0.506 175.380 176.300 -0.690 0.000 1.068 266 D CA 0.561 54.278 54.000 -0.471 0.000 0.860 266 D CB 0.580 41.069 40.800 -0.519 0.000 0.992 266 D HN 0.077 nan 8.370 nan 0.000 0.504 267 F N 0.726 120.560 119.950 -0.194 0.000 2.578 267 F HA 0.338 4.865 4.527 0.000 0.000 0.311 267 F C 0.288 175.999 175.800 -0.149 0.000 1.094 267 F CA -1.168 56.763 58.000 -0.116 0.000 0.923 267 F CB 1.988 41.043 39.000 0.092 0.000 1.230 267 F HN -0.406 nan 8.300 nan 0.000 0.450 268 K N 0.134 120.581 120.400 0.078 0.000 2.280 268 K HA 0.601 4.921 4.320 0.000 0.000 0.234 268 K C -0.597 176.026 176.600 0.038 0.000 1.028 268 K CA -0.828 55.466 56.287 0.011 0.000 0.882 268 K CB 1.277 33.767 32.500 -0.016 0.000 1.194 268 K HN 0.695 nan 8.250 nan 0.000 0.458 269 E N 0.238 120.439 120.200 0.001 0.000 2.360 269 E HA -0.202 4.148 4.350 0.000 0.000 0.238 269 E C -0.718 175.885 176.600 0.004 0.000 1.186 269 E CA 0.327 56.730 56.400 0.006 0.000 0.719 269 E CB -1.470 28.242 29.700 0.020 0.000 1.236 269 E HN 0.408 nan 8.360 nan 0.000 0.386 270 I N 1.369 121.906 120.570 -0.055 0.000 2.598 270 I HA 0.015 4.185 4.170 0.000 0.000 0.284 270 I C 0.832 176.982 176.117 0.056 0.000 1.140 270 I CA 0.982 62.231 61.300 -0.086 0.000 1.420 270 I CB 0.397 38.138 38.000 -0.431 0.000 1.387 270 I HN 0.105 nan 8.210 nan 0.000 0.553 271 E N 6.025 126.314 120.200 0.148 0.000 2.292 271 E HA 0.391 4.741 4.350 0.000 0.000 0.272 271 E C -1.083 175.614 176.600 0.162 0.000 0.881 271 E CA -0.903 55.582 56.400 0.141 0.000 0.754 271 E CB 2.861 32.594 29.700 0.057 0.000 1.201 271 E HN 0.471 nan 8.360 nan 0.000 0.425 272 L N 5.682 126.917 121.223 0.021 0.000 2.315 272 L HA 0.284 4.624 4.340 0.000 0.000 0.283 272 L C 0.764 177.523 176.870 -0.186 0.000 1.089 272 L CA 0.191 54.859 54.840 -0.286 0.000 0.833 272 L CB 0.267 42.007 42.059 -0.531 0.000 1.170 272 L HN 0.722 nan 8.230 nan 0.000 0.442 273 I N 1.147 121.622 120.570 -0.159 0.000 4.181 273 I HA 0.464 4.634 4.170 0.000 0.000 0.331 273 I C 0.559 176.630 176.117 -0.077 0.000 1.312 273 I CA -0.115 61.143 61.300 -0.069 0.000 1.146 273 I CB 0.681 38.690 38.000 0.015 0.000 1.074 273 I HN 0.549 nan 8.210 nan 0.000 0.402 274 G N 0.420 109.133 108.800 -0.144 0.000 2.703 274 G HA2 0.522 4.482 3.960 0.000 0.000 0.294 274 G HA3 0.522 4.482 3.960 0.000 0.000 0.294 274 G C -1.733 173.076 174.900 -0.151 0.000 1.451 274 G CA -0.355 44.686 45.100 -0.098 0.000 0.869 274 G HN 0.035 nan 8.290 nan 0.000 0.516 275 S N -0.651 114.990 115.700 -0.098 0.000 2.566 275 S HA 0.786 5.256 4.470 0.000 0.000 0.273 275 S C 0.398 174.969 174.600 -0.050 0.000 1.157 275 S CA 0.353 58.495 58.200 -0.097 0.000 0.938 275 S CB 1.239 64.364 63.200 -0.126 0.000 1.087 275 S HN 1.515 nan 8.310 nan 0.000 0.474 276 G N 1.952 110.730 108.800 -0.036 0.000 3.099 276 G HA2 0.581 4.541 3.960 0.000 0.000 0.151 276 G HA3 0.581 4.541 3.960 0.000 0.000 0.151 276 G C 0.687 175.531 174.900 -0.093 0.000 1.265 276 G CA -0.033 45.053 45.100 -0.023 0.000 0.981 276 G HN 1.121 nan 8.290 nan 0.000 0.601 277 G N -1.557 107.146 108.800 -0.162 0.000 3.228 277 G HA2 0.339 4.299 3.960 0.000 0.000 0.245 277 G HA3 0.339 4.299 3.960 0.000 0.000 0.245 277 G C 0.275 174.684 174.900 -0.818 0.000 1.051 277 G CA -0.027 44.797 45.100 -0.461 0.000 0.809 277 G HN 0.305 nan 8.290 nan 0.000 0.531 278 F N 0.258 120.208 119.950 0.000 0.000 2.798 278 F HA 0.488 5.015 4.527 0.000 0.000 0.328 278 F C 1.046 176.841 175.800 -0.008 0.000 1.098 278 F CA 0.050 58.049 58.000 -0.001 0.000 1.172 278 F CB 1.845 40.844 39.000 -0.001 0.000 1.072 278 F HN 0.215 nan 8.300 nan 0.000 0.555 279 G N -0.038 108.811 108.800 0.082 0.000 2.466 279 G HA2 0.541 4.501 3.960 0.000 0.000 0.291 279 G HA3 0.541 4.501 3.960 0.000 0.000 0.291 279 G C -2.001 172.907 174.900 0.014 0.000 1.460 279 G CA -0.682 44.444 45.100 0.044 0.000 0.791 279 G HN -0.144 nan 8.290 nan 0.000 0.505 280 Q N -1.024 118.786 119.800 0.017 0.000 2.348 280 Q HA 0.717 5.058 4.340 0.000 0.000 0.271 280 Q C -0.499 175.471 176.000 -0.050 0.000 1.067 280 Q CA -0.763 54.995 55.803 -0.074 0.000 0.839 280 Q CB 2.835 31.475 28.738 -0.164 0.000 1.354 280 Q HN 0.460 nan 8.270 nan 0.000 0.447 281 V N 2.912 122.732 119.914 -0.157 0.000 2.417 281 V HA 0.542 4.662 4.120 0.000 0.000 0.291 281 V C -0.938 175.084 176.094 -0.121 0.000 1.024 281 V CA -0.539 61.748 62.300 -0.022 0.000 0.861 281 V CB 0.418 32.257 31.823 0.026 0.000 0.985 281 V HN 0.578 nan 8.190 nan 0.000 0.436 282 F N 2.740 122.748 119.950 0.097 0.000 2.509 282 F HA 0.659 5.186 4.527 0.000 0.000 0.334 282 F C 0.286 176.144 175.800 0.097 0.000 1.060 282 F CA -0.924 57.160 58.000 0.141 0.000 0.997 282 F CB 1.389 40.589 39.000 0.333 0.000 1.271 282 F HN 0.228 nan 8.300 nan 0.000 0.488 283 K N 1.059 121.624 120.400 0.274 0.000 2.397 283 K HA 0.847 5.167 4.320 0.000 0.000 0.253 283 K C -1.626 175.043 176.600 0.115 0.000 0.932 283 K CA -0.452 55.881 56.287 0.076 0.000 0.795 283 K CB 1.826 34.267 32.500 -0.097 0.000 1.159 283 K HN 0.847 nan 8.250 nan 0.000 0.424 284 A N 3.166 126.060 122.820 0.125 0.000 2.581 284 A HA 0.549 4.869 4.320 0.000 0.000 0.290 284 A C -1.840 175.952 177.584 0.346 0.000 1.119 284 A CA -0.827 51.334 52.037 0.207 0.000 0.670 284 A CB 1.646 20.787 19.000 0.234 0.000 1.280 284 A HN 0.630 nan 8.150 nan 0.000 0.425 285 K N 0.650 121.293 120.400 0.405 0.000 2.463 285 K HA 0.482 4.802 4.320 0.000 0.000 0.255 285 K C -0.893 175.927 176.600 0.366 0.000 0.942 285 K CA -0.460 56.039 56.287 0.355 0.000 0.814 285 K CB 0.881 33.475 32.500 0.157 0.000 1.122 285 K HN 0.920 nan 8.250 nan 0.000 0.425 286 H N 2.810 122.034 119.070 0.257 0.000 2.928 286 H HA 0.041 4.597 4.556 0.000 0.000 0.338 286 H C 0.680 175.910 175.328 -0.164 0.000 1.047 286 H CA 0.846 56.761 56.048 -0.220 0.000 1.435 286 H CB 0.886 30.572 29.762 -0.128 0.000 1.428 286 H HN 0.626 nan 8.280 nan 0.000 0.590 287 R N 3.678 123.767 120.500 -0.685 0.000 2.235 287 R HA -0.016 4.324 4.340 0.000 0.000 0.213 287 R C 0.909 177.120 176.300 -0.148 0.000 1.059 287 R CA 1.449 57.349 56.100 -0.334 0.000 0.997 287 R CB 0.215 30.297 30.300 -0.362 0.000 0.884 287 R HN 0.668 nan 8.270 nan 0.000 0.462 288 I N -0.658 119.934 120.570 0.038 0.000 3.518 288 I HA -0.064 4.106 4.170 0.000 0.000 0.260 288 I C 1.614 177.831 176.117 0.167 0.000 1.148 288 I CA 0.285 61.668 61.300 0.137 0.000 1.440 288 I CB -0.128 37.955 38.000 0.139 0.000 1.485 288 I HN 0.012 nan 8.210 nan 0.000 0.456 289 D N 1.296 121.842 120.400 0.242 0.000 2.194 289 D HA -0.023 4.617 4.640 0.000 0.000 0.204 289 D C 1.681 178.046 176.300 0.107 0.000 0.964 289 D CA 1.325 55.366 54.000 0.068 0.000 0.846 289 D CB -0.220 40.542 40.800 -0.063 0.000 0.962 289 D HN 0.421 nan 8.370 nan 0.000 0.490 290 G N 0.208 109.115 108.800 0.179 0.000 2.157 290 G HA2 -0.309 3.651 3.960 0.000 0.000 0.239 290 G HA3 -0.309 3.651 3.960 0.000 0.000 0.239 290 G C 0.132 175.094 174.900 0.103 0.000 0.982 290 G CA 0.286 45.458 45.100 0.120 0.000 0.650 290 G HN 0.738 nan 8.290 nan 0.000 0.527 291 K N 0.628 121.106 120.400 0.131 0.000 2.098 291 K HA 0.635 4.955 4.320 0.000 0.000 0.258 291 K C -0.061 176.531 176.600 -0.012 0.000 0.973 291 K CA -0.267 55.997 56.287 -0.038 0.000 0.898 291 K CB 0.854 33.216 32.500 -0.231 0.000 1.057 291 K HN -0.006 nan 8.250 nan 0.000 0.447 292 T N 3.074 117.561 114.554 -0.112 0.000 2.806 292 T HA 0.327 4.677 4.350 0.000 0.000 0.290 292 T C -1.164 173.488 174.700 -0.081 0.000 0.966 292 T CA -0.054 62.043 62.100 -0.004 0.000 1.060 292 T CB 0.157 68.979 68.868 -0.077 0.000 0.927 292 T HN 0.389 nan 8.240 nan 0.000 0.485 293 Y N 0.506 120.915 120.300 0.182 0.000 2.634 293 Y HA 0.608 5.158 4.550 0.000 0.000 0.340 293 Y C -0.132 175.847 175.900 0.132 0.000 1.058 293 Y CA -1.174 57.049 58.100 0.206 0.000 1.081 293 Y CB 1.406 40.030 38.460 0.273 0.000 1.295 293 Y HN 0.273 nan 8.280 nan 0.000 0.487 294 V N 2.877 122.990 119.914 0.331 0.000 2.472 294 V HA 0.438 4.558 4.120 0.000 0.000 0.290 294 V C -0.879 175.308 176.094 0.156 0.000 1.037 294 V CA -0.586 61.843 62.300 0.216 0.000 0.908 294 V CB 1.360 33.297 31.823 0.190 0.000 0.985 294 V HN 0.445 nan 8.190 nan 0.000 0.454 295 I N 5.169 125.804 120.570 0.110 0.000 2.418 295 I HA 0.428 4.598 4.170 0.000 0.000 0.287 295 I C -0.180 175.989 176.117 0.088 0.000 1.008 295 I CA -0.270 61.002 61.300 -0.046 0.000 1.104 295 I CB 1.693 39.440 38.000 -0.422 0.000 1.264 295 I HN 0.450 nan 8.210 nan 0.000 0.438 296 K N 6.450 126.862 120.400 0.020 0.000 2.240 296 K HA 0.451 4.771 4.320 0.000 0.000 0.271 296 K C -0.295 176.243 176.600 -0.102 0.000 1.018 296 K CA -0.725 55.592 56.287 0.051 0.000 0.874 296 K CB 0.922 33.450 32.500 0.047 0.000 1.098 296 K HN 0.537 nan 8.250 nan 0.000 0.458 297 R N 4.390 124.859 120.500 -0.051 0.000 2.221 297 R HA 0.330 4.670 4.340 0.000 0.000 0.327 297 R C -1.535 174.610 176.300 -0.258 0.000 1.033 297 R CA -0.354 55.493 56.100 -0.422 0.000 0.887 297 R CB 1.189 31.349 30.300 -0.234 0.000 1.057 297 R HN 0.466 nan 8.270 nan 0.000 0.455 298 V N 4.230 123.939 119.914 -0.342 0.000 3.007 298 V HA 0.280 4.400 4.120 0.000 0.000 0.311 298 V C -0.693 175.328 176.094 -0.121 0.000 1.120 298 V CA -1.039 61.170 62.300 -0.152 0.000 0.980 298 V CB 2.367 34.120 31.823 -0.115 0.000 1.033 298 V HN 0.757 nan 8.190 nan 0.000 0.429 299 K N 3.148 123.546 120.400 -0.003 0.000 2.379 299 K HA 0.119 4.439 4.320 0.000 0.000 0.284 299 K C -0.970 175.698 176.600 0.113 0.000 1.044 299 K CA -0.212 56.111 56.287 0.060 0.000 0.974 299 K CB 0.252 32.813 32.500 0.102 0.000 0.962 299 K HN 0.655 nan 8.250 nan 0.000 0.474 300 Y N 6.363 126.657 120.300 -0.009 0.000 2.880 300 Y HA 0.089 4.639 4.550 0.000 0.000 0.386 300 Y C 0.702 176.618 175.900 0.025 0.000 1.172 300 Y CA -1.058 57.043 58.100 0.001 0.000 1.770 300 Y CB -0.662 37.799 38.460 0.001 0.000 1.809 300 Y HN 0.666 nan 8.280 nan 0.000 0.472 301 N N 0.201 119.043 118.700 0.237 0.000 2.446 301 N HA -0.061 4.679 4.740 0.000 0.000 0.179 301 N C -0.252 175.323 175.510 0.108 0.000 1.054 301 N CA 0.649 53.778 53.050 0.133 0.000 0.905 301 N CB 0.071 38.622 38.487 0.108 0.000 0.973 301 N HN 0.565 nan 8.380 nan 0.000 0.448 302 N N -1.027 117.771 118.700 0.163 0.000 3.364 302 N HA 0.032 4.772 4.740 0.000 0.000 0.294 302 N C -0.053 175.577 175.510 0.201 0.000 1.562 302 N CA -0.625 52.501 53.050 0.127 0.000 0.862 302 N CB 0.593 39.124 38.487 0.074 0.000 1.691 302 N HN -0.007 nan 8.380 nan 0.000 0.572 303 E N -0.366 119.917 120.200 0.139 0.000 2.478 303 E HA -0.050 4.300 4.350 0.000 0.000 0.198 303 E C 0.577 177.226 176.600 0.081 0.000 1.046 303 E CA 0.710 57.198 56.400 0.146 0.000 0.870 303 E CB -0.121 29.632 29.700 0.089 0.000 0.818 303 E HN 0.515 nan 8.360 nan 0.000 0.527 304 K N 0.560 120.993 120.400 0.056 0.000 2.217 304 K HA 0.048 4.368 4.320 0.000 0.000 0.202 304 K C 2.140 178.728 176.600 -0.021 0.000 1.051 304 K CA 0.846 57.141 56.287 0.012 0.000 0.952 304 K CB -0.013 32.490 32.500 0.005 0.000 0.736 304 K HN 0.212 nan 8.250 nan 0.000 0.453 305 A N 1.607 124.409 122.820 -0.031 0.000 2.131 305 A HA -0.205 4.115 4.320 0.000 0.000 0.220 305 A C 1.665 179.121 177.584 -0.213 0.000 1.158 305 A CA 1.402 53.358 52.037 -0.135 0.000 0.665 305 A CB -0.318 18.559 19.000 -0.205 0.000 0.795 305 A HN 0.312 nan 8.150 nan 0.000 0.460 306 E N -0.676 119.427 120.200 -0.162 0.000 2.216 306 E HA -0.114 4.236 4.350 0.000 0.000 0.192 306 E C 2.141 178.678 176.600 -0.105 0.000 0.988 306 E CA 0.511 56.820 56.400 -0.152 0.000 0.834 306 E CB -0.079 29.592 29.700 -0.049 0.000 0.772 306 E HN 0.564 nan 8.360 nan 0.000 0.479 307 R N 1.146 121.604 120.500 -0.070 0.000 2.112 307 R HA -0.234 4.106 4.340 0.000 0.000 0.242 307 R C 2.305 178.564 176.300 -0.067 0.000 1.137 307 R CA 1.874 57.943 56.100 -0.052 0.000 0.944 307 R CB -0.285 30.000 30.300 -0.025 0.000 0.857 307 R HN 0.199 nan 8.270 nan 0.000 0.435 308 E N 0.229 120.395 120.200 -0.058 0.000 2.108 308 E HA -0.253 4.097 4.350 0.000 0.000 0.203 308 E C 1.831 178.328 176.600 -0.172 0.000 1.022 308 E CA 2.327 58.700 56.400 -0.044 0.000 0.823 308 E CB 0.021 29.710 29.700 -0.018 0.000 0.744 308 E HN 0.355 nan 8.360 nan 0.000 0.456 309 V N -1.718 118.065 119.914 -0.219 0.000 2.535 309 V HA -0.056 4.064 4.120 0.000 0.000 0.246 309 V C 1.972 177.828 176.094 -0.397 0.000 1.045 309 V CA 1.382 63.444 62.300 -0.396 0.000 1.058 309 V CB -0.414 31.266 31.823 -0.238 0.000 0.689 309 V HN 0.106 nan 8.190 nan 0.000 0.461 310 K N 1.575 121.847 120.400 -0.212 0.000 2.103 310 K HA -0.068 4.252 4.320 0.000 0.000 0.207 310 K C 2.404 178.897 176.600 -0.178 0.000 1.048 310 K CA 1.709 57.904 56.287 -0.154 0.000 0.930 310 K CB -0.530 31.921 32.500 -0.083 0.000 0.716 310 K HN 0.611 nan 8.250 nan 0.000 0.444 311 A N 1.704 124.410 122.820 -0.191 0.000 1.841 311 A HA -0.094 4.226 4.320 0.000 0.000 0.214 311 A C 2.194 179.585 177.584 -0.322 0.000 1.195 311 A CA 1.049 52.968 52.037 -0.196 0.000 0.611 311 A CB -0.702 18.223 19.000 -0.126 0.000 0.835 311 A HN 0.133 nan 8.150 nan 0.000 0.443 312 L N -0.532 120.395 121.223 -0.493 0.000 2.079 312 L HA -0.227 4.113 4.340 0.000 0.000 0.210 312 L C 2.996 179.633 176.870 -0.389 0.000 1.081 312 L CA 1.078 55.589 54.840 -0.549 0.000 0.752 312 L CB -0.513 41.181 42.059 -0.607 0.000 0.896 312 L HN 0.458 nan 8.230 nan 0.000 0.433 313 A N -0.371 122.137 122.820 -0.519 0.000 2.125 313 A HA -0.183 4.137 4.320 0.000 0.000 0.219 313 A C 2.215 179.776 177.584 -0.038 0.000 1.156 313 A CA 1.451 53.379 52.037 -0.182 0.000 0.671 313 A CB -0.246 18.668 19.000 -0.144 0.000 0.794 313 A HN 0.381 nan 8.150 nan 0.000 0.459 314 K N -1.313 119.041 120.400 -0.077 0.000 2.352 314 K HA 0.199 4.519 4.320 0.000 0.000 0.194 314 K C -0.645 175.987 176.600 0.052 0.000 1.038 314 K CA -0.239 56.041 56.287 -0.011 0.000 1.023 314 K CB 0.166 32.644 32.500 -0.036 0.000 0.840 314 K HN 0.229 nan 8.250 nan 0.000 0.519 315 L N 1.893 123.137 121.223 0.034 0.000 2.319 315 L HA 0.180 4.520 4.340 0.000 0.000 0.280 315 L C -0.572 176.403 176.870 0.175 0.000 1.099 315 L CA 0.178 55.134 54.840 0.193 0.000 0.828 315 L CB 0.764 42.859 42.059 0.061 0.000 1.150 315 L HN -0.033 nan 8.230 nan 0.000 0.442 316 D N 2.899 123.427 120.400 0.213 0.000 2.402 316 D HA 0.370 5.010 4.640 0.000 0.000 0.252 316 D C -1.155 174.967 176.300 -0.297 0.000 1.294 316 D CA -0.068 53.942 54.000 0.016 0.000 0.948 316 D CB 0.507 41.356 40.800 0.082 0.000 1.202 316 D HN 0.463 nan 8.370 nan 0.000 0.561 317 H N 2.645 121.474 119.070 -0.402 0.000 3.112 317 H HA 0.121 4.677 4.556 0.000 0.000 0.347 317 H C 0.857 176.019 175.328 -0.277 0.000 1.188 317 H CA -0.416 55.323 56.048 -0.516 0.000 1.240 317 H CB 1.874 31.113 29.762 -0.872 0.000 1.920 317 H HN 0.156 nan 8.280 nan 0.000 0.535 318 V N 1.557 121.135 119.914 -0.561 0.000 2.568 318 V HA -0.117 4.003 4.120 0.000 0.000 0.253 318 V C 0.620 176.656 176.094 -0.097 0.000 1.072 318 V CA 1.954 64.081 62.300 -0.289 0.000 1.084 318 V CB -0.236 31.405 31.823 -0.302 0.000 0.676 318 V HN 0.548 nan 8.190 nan 0.000 0.469 319 N N 0.592 119.391 118.700 0.166 0.000 2.320 319 N HA 0.456 5.196 4.740 0.000 0.000 0.237 319 N C -0.311 175.260 175.510 0.102 0.000 1.129 319 N CA 0.138 53.276 53.050 0.146 0.000 0.854 319 N CB 0.768 39.354 38.487 0.166 0.000 1.083 319 N HN 0.536 nan 8.380 nan 0.000 0.504 320 I N 0.770 121.386 120.570 0.078 0.000 2.569 320 I HA 0.183 4.353 4.170 0.000 0.000 0.290 320 I C 0.235 176.378 176.117 0.043 0.000 1.088 320 I CA -1.249 60.121 61.300 0.116 0.000 1.047 320 I CB 2.562 40.641 38.000 0.132 0.000 1.237 320 I HN -0.229 nan 8.210 nan 0.000 0.421 321 V N 2.488 122.488 119.914 0.144 0.000 2.953 321 V HA -0.005 4.115 4.120 0.000 0.000 0.304 321 V C 0.463 176.598 176.094 0.069 0.000 1.138 321 V CA -0.042 62.332 62.300 0.122 0.000 1.266 321 V CB -0.327 31.669 31.823 0.287 0.000 0.923 321 V HN 0.553 nan 8.190 nan 0.000 0.505 322 H N 2.657 121.814 119.070 0.145 0.000 2.815 322 H HA 0.233 4.789 4.556 0.000 0.000 0.350 322 H C -0.522 174.928 175.328 0.203 0.000 1.080 322 H CA 0.190 56.324 56.048 0.143 0.000 1.433 322 H CB 0.630 30.465 29.762 0.122 0.000 1.432 322 H HN 0.902 nan 8.280 nan 0.000 0.592 323 Y N 3.360 123.778 120.300 0.196 0.000 2.331 323 Y HA 0.194 4.744 4.550 0.000 0.000 0.338 323 Y C 0.142 176.113 175.900 0.118 0.000 0.992 323 Y CA -0.503 57.668 58.100 0.119 0.000 1.121 323 Y CB 0.667 39.149 38.460 0.037 0.000 1.184 323 Y HN 0.508 nan 8.280 nan 0.000 0.469 324 N N 4.219 122.655 118.700 -0.440 0.000 2.177 324 N HA 0.324 5.064 4.740 0.000 0.000 0.218 324 N C -0.146 175.032 175.510 -0.553 0.000 1.182 324 N CA 0.654 53.467 53.050 -0.395 0.000 0.882 324 N CB 1.436 39.863 38.487 -0.100 0.000 1.052 324 N HN 0.959 nan 8.380 nan 0.000 0.519 325 G N 0.569 108.778 108.800 -0.985 0.000 2.355 325 G HA2 0.125 4.085 3.960 0.000 0.000 0.619 325 G HA3 0.125 4.085 3.960 0.000 0.000 0.619 325 G C -1.037 173.824 174.900 -0.065 0.000 1.337 325 G CA -0.637 44.180 45.100 -0.472 0.000 0.993 325 G HN 0.379 nan 8.290 nan 0.000 0.599 326 C N -2.219 117.185 119.300 0.174 0.000 3.318 326 C HA 1.020 5.480 4.460 0.000 0.000 0.322 326 C C -1.409 173.779 174.990 0.330 0.000 1.398 326 C CA -0.370 58.754 59.018 0.178 0.000 1.339 326 C CB 0.918 28.750 27.740 0.153 0.000 1.668 326 C HN 2.462 nan 8.230 nan 0.000 0.462 327 W N 1.270 122.657 121.300 0.144 0.000 3.296 327 W HA 0.645 5.305 4.660 0.000 0.000 0.314 327 W C -1.387 175.296 176.519 0.273 0.000 1.238 327 W CA -0.810 56.636 57.345 0.168 0.000 1.193 327 W CB 0.336 29.861 29.460 0.107 0.000 1.383 327 W HN 0.916 nan 8.180 nan 0.000 0.545 328 D N 1.408 122.098 120.400 0.483 0.000 2.302 328 D HA 0.646 5.286 4.640 0.000 0.000 0.248 328 D C 0.183 176.822 176.300 0.564 0.000 1.094 328 D CA -0.103 54.185 54.000 0.481 0.000 0.897 328 D CB 1.649 42.696 40.800 0.412 0.000 1.200 328 D HN 0.840 nan 8.370 nan 0.000 0.429 329 G N -0.506 108.639 108.800 0.575 0.000 2.975 329 G HA2 0.523 4.483 3.960 0.000 0.000 0.291 329 G HA3 0.523 4.483 3.960 0.000 0.000 0.291 329 G C -1.911 173.305 174.900 0.526 0.000 1.334 329 G CA -0.873 44.567 45.100 0.567 0.000 0.843 329 G HN 0.339 nan 8.290 nan 0.000 0.548 330 F N 1.370 121.478 119.950 0.264 0.000 2.499 330 F HA 0.697 5.224 4.527 0.000 0.000 0.333 330 F C -0.985 174.910 175.800 0.158 0.000 1.138 330 F CA -1.481 56.619 58.000 0.167 0.000 0.945 330 F CB 1.880 40.937 39.000 0.095 0.000 1.181 330 F HN 0.449 nan 8.300 nan 0.000 0.435 331 D N 2.927 123.297 120.400 -0.050 0.000 2.759 331 D HA 0.249 4.889 4.640 0.000 0.000 0.321 331 D C -1.170 174.991 176.300 -0.231 0.000 1.267 331 D CA -0.387 53.521 54.000 -0.154 0.000 0.933 331 D CB 1.258 42.216 40.800 0.264 0.000 1.431 331 D HN 0.358 nan 8.370 nan 0.000 0.504 332 Y N 0.757 121.061 120.300 0.007 0.000 2.702 332 Y HA 0.043 4.593 4.550 0.000 0.000 0.336 332 Y C 1.176 177.095 175.900 0.032 0.000 1.235 332 Y CA -0.092 58.011 58.100 0.005 0.000 1.492 332 Y CB 0.354 38.851 38.460 0.061 0.000 1.308 332 Y HN 0.128 nan 8.280 nan 0.000 0.589 333 D N 5.897 126.413 120.400 0.193 0.000 2.368 333 D HA -0.010 4.630 4.640 0.000 0.000 0.268 333 D C -1.532 174.831 176.300 0.104 0.000 1.298 333 D CA -1.710 52.365 54.000 0.125 0.000 0.938 333 D CB 0.992 41.853 40.800 0.103 0.000 1.101 333 D HN 0.299 nan 8.370 nan 0.000 0.509 334 P HA -0.131 nan 4.420 nan 0.000 0.223 334 P C 0.713 178.012 177.300 -0.001 0.000 1.144 334 P CA 0.990 64.124 63.100 0.055 0.000 0.783 334 P CB 0.459 32.180 31.700 0.035 0.000 0.771 335 E N -0.526 119.674 120.200 -0.001 0.000 2.276 335 E HA -0.005 4.345 4.350 0.000 0.000 0.193 335 E C 0.528 177.076 176.600 -0.086 0.000 0.983 335 E CA 0.459 56.813 56.400 -0.076 0.000 0.861 335 E CB -0.107 29.592 29.700 -0.000 0.000 0.817 335 E HN 0.282 nan 8.360 nan 0.000 0.485 336 T N -0.384 114.154 114.554 -0.026 0.000 2.776 336 T HA 0.402 4.753 4.350 0.000 0.000 0.292 336 T C -0.114 174.561 174.700 -0.042 0.000 0.921 336 T CA -0.373 61.712 62.100 -0.026 0.000 1.038 336 T CB 1.034 69.905 68.868 0.005 0.000 0.910 336 T HN -0.136 nan 8.240 nan 0.000 0.536 356 R N 2.584 123.064 120.500 -0.033 0.000 2.401 356 R HA 0.658 4.998 4.340 0.000 0.000 0.299 356 R C 0.709 177.051 176.300 0.071 0.000 1.064 356 R CA 0.589 56.664 56.100 -0.042 0.000 1.000 356 R CB 0.095 30.259 30.300 -0.226 0.000 0.973 356 R HN 0.659 nan 8.270 nan 0.000 0.438 357 S N 2.981 118.728 115.700 0.078 0.000 2.600 357 S HA 0.346 4.816 4.470 0.000 0.000 0.265 357 S C -0.323 174.357 174.600 0.132 0.000 1.325 357 S CA -0.042 58.220 58.200 0.103 0.000 1.002 357 S CB 0.396 63.647 63.200 0.086 0.000 0.921 357 S HN 0.569 nan 8.310 nan 0.000 0.554 358 K N 0.731 121.188 120.400 0.094 0.000 2.427 358 K HA 0.686 5.006 4.320 0.000 0.000 0.252 358 K C -0.768 175.967 176.600 0.226 0.000 0.931 358 K CA -0.671 55.603 56.287 -0.021 0.000 0.793 358 K CB 2.143 34.342 32.500 -0.502 0.000 1.211 358 K HN 0.839 nan 8.250 nan 0.000 0.426 359 T N -1.721 112.988 114.554 0.259 0.000 2.696 359 T HA 0.386 4.736 4.350 0.000 0.000 0.291 359 T C -0.793 174.180 174.700 0.456 0.000 1.095 359 T CA -1.094 61.246 62.100 0.401 0.000 1.026 359 T CB 1.077 70.074 68.868 0.216 0.000 1.390 359 T HN 0.379 nan 8.240 nan 0.000 0.513 360 K N -0.257 120.328 120.400 0.309 0.000 2.326 360 K HA 0.496 4.816 4.320 0.000 0.000 0.275 360 K C -1.110 175.630 176.600 0.233 0.000 1.018 360 K CA -0.472 55.965 56.287 0.251 0.000 0.962 360 K CB 0.056 32.593 32.500 0.060 0.000 0.953 360 K HN 0.680 nan 8.250 nan 0.000 0.475 361 C N 3.699 123.147 119.300 0.247 0.000 2.802 361 C HA 0.476 4.936 4.460 0.000 0.000 0.307 361 C C -1.168 173.844 174.990 0.037 0.000 1.222 361 C CA -1.065 57.980 59.018 0.046 0.000 1.580 361 C CB 1.210 28.819 27.740 -0.218 0.000 2.119 361 C HN 0.771 nan 8.230 nan 0.000 0.479 362 L N 2.349 123.436 121.223 -0.228 0.000 2.280 362 L HA 0.636 4.976 4.340 0.000 0.000 0.287 362 L C -1.218 175.288 176.870 -0.607 0.000 1.023 362 L CA -0.037 54.608 54.840 -0.324 0.000 0.819 362 L CB 0.086 41.850 42.059 -0.492 0.000 1.212 362 L HN 0.544 nan 8.230 nan 0.000 0.420 363 F N 6.368 125.928 119.950 -0.649 0.000 2.391 363 F HA 0.467 4.994 4.527 0.000 0.000 0.359 363 F C 0.289 175.596 175.800 -0.821 0.000 1.122 363 F CA -0.383 57.012 58.000 -1.008 0.000 1.120 363 F CB 1.279 39.017 39.000 -2.104 0.000 1.142 363 F HN 0.422 nan 8.300 nan 0.000 0.483 364 I N 3.973 124.329 120.570 -0.358 0.000 2.382 364 I HA 0.376 4.546 4.170 0.000 0.000 0.286 364 I C -0.840 175.230 176.117 -0.078 0.000 1.002 364 I CA -0.381 60.837 61.300 -0.137 0.000 1.135 364 I CB 1.204 39.196 38.000 -0.012 0.000 1.288 364 I HN 0.591 nan 8.210 nan 0.000 0.448 365 Q N 7.227 127.007 119.800 -0.033 0.000 2.274 365 Q HA 0.516 4.856 4.340 0.000 0.000 0.256 365 Q C -1.233 174.819 176.000 0.087 0.000 0.927 365 Q CA -0.448 55.358 55.803 0.005 0.000 0.939 365 Q CB 1.292 30.028 28.738 -0.003 0.000 1.201 365 Q HN 0.837 nan 8.270 nan 0.000 0.426 366 M N 1.455 121.170 119.600 0.193 0.000 2.791 366 M HA 0.326 4.806 4.480 0.000 0.000 0.286 366 M C -0.895 175.612 176.300 0.345 0.000 1.238 366 M CA -0.727 54.728 55.300 0.259 0.000 0.762 366 M CB 2.076 34.812 32.600 0.228 0.000 1.758 366 M HN 0.550 nan 8.290 nan 0.000 0.447 367 E N 1.001 121.381 120.200 0.300 0.000 2.344 367 E HA 0.096 4.446 4.350 0.000 0.000 0.270 367 E C -1.560 175.154 176.600 0.190 0.000 1.021 367 E CA -0.172 56.383 56.400 0.259 0.000 0.887 367 E CB 0.667 30.508 29.700 0.235 0.000 0.997 367 E HN 0.412 nan 8.360 nan 0.000 0.429 368 F N 5.429 125.392 119.950 0.023 0.000 2.420 368 F HA 0.281 4.808 4.527 0.000 0.000 0.352 368 F C -0.863 174.906 175.800 -0.052 0.000 1.108 368 F CA -1.166 56.812 58.000 -0.037 0.000 1.162 368 F CB 0.506 39.500 39.000 -0.010 0.000 1.118 368 F HN 0.356 nan 8.300 nan 0.000 0.510 369 C N 8.045 126.884 119.300 -0.769 0.000 2.239 369 C HA 0.222 4.682 4.460 0.000 0.000 0.323 369 C C 1.324 175.716 174.990 -0.997 0.000 1.205 369 C CA -0.882 57.721 59.018 -0.691 0.000 1.584 369 C CB -0.246 27.300 27.740 -0.323 0.000 2.201 369 C HN 0.866 nan 8.230 nan 0.000 0.475 370 D N 2.594 122.432 120.400 -0.937 0.000 2.123 370 D HA -0.174 4.466 4.640 0.000 0.000 0.196 370 D C 1.233 177.399 176.300 -0.223 0.000 0.992 370 D CA 1.222 54.869 54.000 -0.589 0.000 0.833 370 D CB -0.115 40.558 40.800 -0.212 0.000 0.954 370 D HN 0.525 nan 8.370 nan 0.000 0.455 371 K N 1.169 121.481 120.400 -0.146 0.000 2.555 371 K HA 0.164 4.484 4.320 0.000 0.000 0.193 371 K C 1.478 178.096 176.600 0.029 0.000 1.032 371 K CA 0.635 56.910 56.287 -0.020 0.000 1.004 371 K CB -0.128 32.379 32.500 0.012 0.000 0.804 371 K HN 0.408 nan 8.250 nan 0.000 0.496 372 G N 1.506 110.301 108.800 -0.008 0.000 2.553 372 G HA2 -0.307 3.653 3.960 0.000 0.000 0.242 372 G HA3 -0.307 3.653 3.960 0.000 0.000 0.242 372 G C -0.114 174.903 174.900 0.196 0.000 1.277 372 G CA 0.019 45.169 45.100 0.084 0.000 0.910 372 G HN 0.371 nan 8.290 nan 0.000 0.576 373 T N -2.129 112.559 114.554 0.223 0.000 2.940 373 T HA 0.628 4.978 4.350 0.000 0.000 0.288 373 T C 1.355 176.160 174.700 0.175 0.000 1.033 373 T CA 0.274 62.518 62.100 0.240 0.000 1.033 373 T CB 1.877 70.882 68.868 0.228 0.000 1.079 373 T HN 1.486 nan 8.240 nan 0.000 0.496 374 L N 0.869 122.150 121.223 0.096 0.000 2.079 374 L HA 0.025 4.365 4.340 0.000 0.000 0.210 374 L C 2.642 179.640 176.870 0.213 0.000 1.081 374 L CA 2.079 56.994 54.840 0.125 0.000 0.752 374 L CB -0.981 41.082 42.059 0.006 0.000 0.896 374 L HN 1.002 nan 8.230 nan 0.000 0.433 375 E N -1.000 119.279 120.200 0.132 0.000 2.058 375 E HA -0.308 4.042 4.350 0.000 0.000 0.194 375 E C 2.092 178.785 176.600 0.155 0.000 0.997 375 E CA 1.652 58.133 56.400 0.134 0.000 0.801 375 E CB -0.128 29.621 29.700 0.082 0.000 0.746 375 E HN 0.667 nan 8.360 nan 0.000 0.450 376 Q N -0.661 119.235 119.800 0.159 0.000 2.124 376 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 376 Q C 1.679 177.782 176.000 0.173 0.000 0.977 376 Q CA 1.656 57.546 55.803 0.145 0.000 0.850 376 Q CB -0.286 28.534 28.738 0.138 0.000 0.901 376 Q HN 0.471 nan 8.270 nan 0.000 0.429 377 W N 0.960 122.287 121.300 0.046 0.000 2.358 377 W HA -0.142 4.519 4.660 0.000 0.000 0.303 377 W C 1.562 178.106 176.519 0.042 0.000 1.208 377 W CA 1.268 58.638 57.345 0.042 0.000 1.274 377 W CB -0.090 29.396 29.460 0.044 0.000 1.138 377 W HN 0.020 nan 8.180 nan 0.000 0.515 378 I N 0.317 121.054 120.570 0.279 0.000 2.179 378 I HA -0.305 3.865 4.170 0.000 0.000 0.242 378 I C 2.381 178.482 176.117 -0.027 0.000 1.088 378 I CA 1.777 63.150 61.300 0.121 0.000 1.357 378 I CB -0.725 37.417 38.000 0.237 0.000 1.051 378 I HN -0.055 nan 8.210 nan 0.000 0.409 379 E N 1.455 121.667 120.200 0.020 0.000 2.048 379 E HA -0.308 4.042 4.350 0.000 0.000 0.202 379 E C 2.049 178.606 176.600 -0.072 0.000 1.021 379 E CA 1.772 58.168 56.400 -0.007 0.000 0.825 379 E CB -0.190 29.526 29.700 0.026 0.000 0.756 379 E HN 0.161 nan 8.360 nan 0.000 0.454 380 K N -0.063 120.274 120.400 -0.104 0.000 2.160 380 K HA -0.103 4.217 4.320 0.000 0.000 0.206 380 K C 2.189 178.646 176.600 -0.239 0.000 1.047 380 K CA 1.225 57.418 56.287 -0.155 0.000 0.930 380 K CB -0.054 32.343 32.500 -0.171 0.000 0.720 380 K HN -0.058 nan 8.250 nan 0.000 0.450 381 R N 0.233 120.527 120.500 -0.344 0.000 2.193 381 R HA 0.021 4.361 4.340 0.000 0.000 0.213 381 R C 1.840 178.004 176.300 -0.227 0.000 1.055 381 R CA 0.696 56.563 56.100 -0.388 0.000 0.995 381 R CB 0.012 29.973 30.300 -0.565 0.000 0.893 381 R HN 0.218 nan 8.270 nan 0.000 0.459 382 R N -0.798 119.604 120.500 -0.163 0.000 2.159 382 R HA -0.197 4.144 4.340 0.000 0.000 0.252 382 R C 2.225 178.456 176.300 -0.114 0.000 1.144 382 R CA 1.834 57.861 56.100 -0.122 0.000 0.961 382 R CB -0.757 29.493 30.300 -0.082 0.000 0.877 382 R HN 0.305 nan 8.270 nan 0.000 0.444 383 G N 0.860 109.599 108.800 -0.102 0.000 2.418 383 G HA2 -0.215 3.745 3.960 0.000 0.000 0.217 383 G HA3 -0.215 3.745 3.960 0.000 0.000 0.217 383 G C 0.316 175.163 174.900 -0.088 0.000 1.158 383 G CA 0.399 45.449 45.100 -0.084 0.000 0.771 383 G HN 0.337 nan 8.290 nan 0.000 0.545 384 E N 0.254 120.390 120.200 -0.107 0.000 2.392 384 E HA 0.333 4.683 4.350 0.000 0.000 0.256 384 E C 0.454 177.004 176.600 -0.083 0.000 1.145 384 E CA -0.436 55.907 56.400 -0.095 0.000 0.929 384 E CB 0.588 30.218 29.700 -0.117 0.000 0.998 384 E HN 0.434 nan 8.360 nan 0.000 0.442 385 K N 1.235 121.600 120.400 -0.059 0.000 2.276 385 K HA 0.119 4.439 4.320 0.000 0.000 0.259 385 K C -0.126 176.453 176.600 -0.035 0.000 1.001 385 K CA -0.643 55.619 56.287 -0.042 0.000 0.927 385 K CB 0.429 32.913 32.500 -0.026 0.000 0.969 385 K HN 0.335 nan 8.250 nan 0.000 0.490 386 L N 1.452 122.665 121.223 -0.016 0.000 2.485 386 L HA 0.092 4.432 4.340 0.000 0.000 0.275 386 L C -0.591 176.304 176.870 0.042 0.000 1.207 386 L CA 0.659 55.510 54.840 0.017 0.000 0.855 386 L CB 0.538 42.617 42.059 0.034 0.000 1.114 386 L HN 0.816 nan 8.230 nan 0.000 0.485 387 D N 3.195 123.647 120.400 0.085 0.000 2.454 387 D HA 0.198 4.838 4.640 0.000 0.000 0.247 387 D C 0.356 176.743 176.300 0.145 0.000 1.129 387 D CA -0.366 53.700 54.000 0.110 0.000 0.877 387 D CB 1.443 42.324 40.800 0.135 0.000 1.082 387 D HN 0.692 nan 8.370 nan 0.000 0.537 388 K N 1.977 122.444 120.400 0.112 0.000 2.076 388 K HA 0.005 4.325 4.320 0.000 0.000 0.204 388 K C 1.802 178.483 176.600 0.135 0.000 1.051 388 K CA 0.651 57.011 56.287 0.122 0.000 0.949 388 K CB 0.240 32.793 32.500 0.088 0.000 0.726 388 K HN 0.260 nan 8.250 nan 0.000 0.443 389 V N 1.525 121.508 119.914 0.115 0.000 2.392 389 V HA -0.240 3.880 4.120 0.000 0.000 0.249 389 V C 2.128 178.287 176.094 0.109 0.000 1.059 389 V CA 1.545 63.911 62.300 0.109 0.000 1.051 389 V CB -0.428 31.446 31.823 0.086 0.000 0.658 389 V HN 0.337 nan 8.190 nan 0.000 0.455 390 L N 0.854 122.152 121.223 0.125 0.000 2.044 390 L HA 0.080 4.420 4.340 0.000 0.000 0.205 390 L C 2.435 179.361 176.870 0.092 0.000 1.075 390 L CA 2.240 57.151 54.840 0.118 0.000 0.747 390 L CB -1.073 41.098 42.059 0.187 0.000 0.903 390 L HN 0.170 nan 8.230 nan 0.000 0.435 391 A N -0.277 122.642 122.820 0.164 0.000 1.865 391 A HA -0.174 4.146 4.320 0.000 0.000 0.217 391 A C 2.145 179.811 177.584 0.138 0.000 1.191 391 A CA 2.010 54.137 52.037 0.150 0.000 0.623 391 A CB -0.999 18.139 19.000 0.229 0.000 0.826 391 A HN 0.425 nan 8.150 nan 0.000 0.444 392 L N -0.131 121.195 121.223 0.171 0.000 2.042 392 L HA -0.186 4.154 4.340 0.000 0.000 0.210 392 L C 2.454 179.419 176.870 0.159 0.000 1.076 392 L CA 2.367 57.335 54.840 0.215 0.000 0.749 392 L CB -1.267 40.932 42.059 0.234 0.000 0.893 392 L HN 0.574 nan 8.230 nan 0.000 0.432 393 E N -0.129 120.126 120.200 0.092 0.000 2.070 393 E HA -0.217 4.133 4.350 0.000 0.000 0.197 393 E C 2.245 178.839 176.600 -0.009 0.000 1.004 393 E CA 1.560 57.980 56.400 0.034 0.000 0.805 393 E CB -0.357 29.354 29.700 0.019 0.000 0.744 393 E HN 0.457 nan 8.360 nan 0.000 0.451 394 L N -0.585 120.613 121.223 -0.042 0.000 2.027 394 L HA -0.109 4.231 4.340 0.000 0.000 0.206 394 L C 2.416 179.269 176.870 -0.029 0.000 1.074 394 L CA 1.257 56.035 54.840 -0.104 0.000 0.745 394 L CB -0.628 41.280 42.059 -0.251 0.000 0.898 394 L HN 0.169 nan 8.230 nan 0.000 0.433 395 F N 1.431 121.333 119.950 -0.080 0.000 2.091 395 F HA -0.300 4.228 4.527 0.000 0.000 0.299 395 F C 2.571 178.329 175.800 -0.070 0.000 1.103 395 F CA 2.147 60.112 58.000 -0.058 0.000 1.228 395 F CB -0.280 38.710 39.000 -0.018 0.000 0.984 395 F HN 0.129 nan 8.300 nan 0.000 0.477 396 E N -0.251 119.873 120.200 -0.126 0.000 2.085 396 E HA -0.291 4.059 4.350 0.000 0.000 0.194 396 E C 2.191 178.656 176.600 -0.225 0.000 0.994 396 E CA 1.810 58.085 56.400 -0.209 0.000 0.801 396 E CB -0.279 29.380 29.700 -0.069 0.000 0.743 396 E HN 0.629 nan 8.360 nan 0.000 0.453 397 Q N -0.100 119.606 119.800 -0.156 0.000 2.124 397 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 397 Q C 2.324 178.224 176.000 -0.166 0.000 0.977 397 Q CA 1.494 57.223 55.803 -0.124 0.000 0.850 397 Q CB -0.083 28.598 28.738 -0.096 0.000 0.901 397 Q HN 0.413 nan 8.270 nan 0.000 0.429 398 I N 0.109 120.536 120.570 -0.238 0.000 2.226 398 I HA -0.262 3.908 4.170 0.000 0.000 0.245 398 I C 2.136 178.045 176.117 -0.347 0.000 1.100 398 I CA 1.206 62.344 61.300 -0.269 0.000 1.374 398 I CB -0.158 37.687 38.000 -0.258 0.000 1.057 398 I HN 0.179 nan 8.210 nan 0.000 0.413 399 T N 0.234 114.488 114.554 -0.501 0.000 2.821 399 T HA -0.140 4.210 4.350 0.000 0.000 0.267 399 T C 1.898 176.415 174.700 -0.305 0.000 1.046 399 T CA 1.006 62.816 62.100 -0.483 0.000 1.139 399 T CB -0.108 68.365 68.868 -0.659 0.000 0.871 399 T HN 0.267 nan 8.240 nan 0.000 0.454 400 K N 0.645 120.908 120.400 -0.229 0.000 2.032 400 K HA -0.077 4.243 4.320 0.000 0.000 0.209 400 K C 2.636 179.092 176.600 -0.240 0.000 1.048 400 K CA 1.357 57.564 56.287 -0.134 0.000 0.927 400 K CB -0.561 31.940 32.500 0.003 0.000 0.712 400 K HN 0.389 nan 8.250 nan 0.000 0.441 401 G N 0.869 109.512 108.800 -0.263 0.000 2.446 401 G HA2 -0.225 3.735 3.960 0.000 0.000 0.217 401 G HA3 -0.225 3.735 3.960 0.000 0.000 0.217 401 G C 1.564 176.311 174.900 -0.255 0.000 1.168 401 G CA 0.848 45.752 45.100 -0.327 0.000 0.771 401 G HN 0.115 nan 8.290 nan 0.000 0.551 402 V N 1.235 120.975 119.914 -0.291 0.000 2.427 402 V HA -0.172 3.948 4.120 0.000 0.000 0.248 402 V C 2.491 178.285 176.094 -0.499 0.000 1.051 402 V CA 2.027 64.078 62.300 -0.414 0.000 1.048 402 V CB -0.349 31.209 31.823 -0.442 0.000 0.666 402 V HN 0.467 nan 8.190 nan 0.000 0.456 403 D N -0.880 119.326 120.400 -0.323 0.000 2.149 403 D HA -0.259 4.381 4.640 0.000 0.000 0.198 403 D C 2.044 178.285 176.300 -0.098 0.000 0.990 403 D CA 1.645 55.531 54.000 -0.189 0.000 0.839 403 D CB 0.048 40.778 40.800 -0.117 0.000 0.948 403 D HN 0.551 nan 8.370 nan 0.000 0.460 404 Y N 1.396 121.535 120.300 -0.268 0.000 2.163 404 Y HA -0.113 4.437 4.550 0.000 0.000 0.288 404 Y C 2.349 178.185 175.900 -0.107 0.000 1.136 404 Y CA 1.353 59.328 58.100 -0.210 0.000 1.147 404 Y CB -0.438 37.757 38.460 -0.442 0.000 0.987 404 Y HN -0.083 nan 8.280 nan 0.000 0.509 405 I N -0.282 120.244 120.570 -0.072 0.000 2.248 405 I HA -0.405 3.765 4.170 0.000 0.000 0.248 405 I C 2.173 178.303 176.117 0.021 0.000 1.107 405 I CA 2.011 63.293 61.300 -0.031 0.000 1.373 405 I CB -0.586 37.459 38.000 0.076 0.000 1.055 405 I HN 0.380 nan 8.210 nan 0.000 0.418 406 H N -0.402 118.613 119.070 -0.092 0.000 2.436 406 H HA -0.084 4.472 4.556 0.000 0.000 0.294 406 H C 2.512 177.779 175.328 -0.102 0.000 1.048 406 H CA 1.097 57.098 56.048 -0.078 0.000 1.353 406 H CB 0.116 29.846 29.762 -0.054 0.000 1.414 406 H HN 0.383 nan 8.280 nan 0.000 0.536 407 S N 0.824 116.513 115.700 -0.017 0.000 2.453 407 S HA -0.054 4.416 4.470 0.000 0.000 0.231 407 S C 1.606 176.124 174.600 -0.137 0.000 1.005 407 S CA 0.652 58.808 58.200 -0.073 0.000 0.949 407 S CB 0.028 63.180 63.200 -0.081 0.000 0.774 407 S HN 0.210 nan 8.310 nan 0.000 0.510 408 K N 1.102 121.370 120.400 -0.220 0.000 2.546 408 K HA 0.135 4.455 4.320 0.000 0.000 0.198 408 K C -0.254 176.282 176.600 -0.107 0.000 1.028 408 K CA -0.050 56.108 56.287 -0.214 0.000 1.150 408 K CB 0.021 32.313 32.500 -0.346 0.000 0.876 408 K HN 0.182 nan 8.250 nan 0.000 0.508 409 K N 0.042 120.400 120.400 -0.069 0.000 3.071 409 K HA -0.188 4.132 4.320 0.000 0.000 0.265 409 K C -0.301 176.277 176.600 -0.036 0.000 1.060 409 K CA 0.734 56.991 56.287 -0.051 0.000 0.767 409 K CB -2.082 30.388 32.500 -0.051 0.000 1.241 409 K HN 0.281 nan 8.250 nan 0.000 0.486 410 L N 0.420 121.638 121.223 -0.008 0.000 2.354 410 L HA 0.664 5.004 4.340 0.000 0.000 0.264 410 L C 0.504 177.419 176.870 0.075 0.000 1.008 410 L CA -1.386 53.472 54.840 0.030 0.000 0.819 410 L CB 1.759 43.850 42.059 0.053 0.000 1.339 410 L HN 0.125 nan 8.230 nan 0.000 0.420 411 I N -0.776 119.833 120.570 0.063 0.000 2.608 411 I HA 0.509 4.679 4.170 0.000 0.000 0.295 411 I C -0.870 175.297 176.117 0.083 0.000 1.049 411 I CA -0.694 60.660 61.300 0.091 0.000 1.063 411 I CB 2.108 40.126 38.000 0.030 0.000 1.248 411 I HN 0.501 nan 8.210 nan 0.000 0.424 412 N N 4.291 123.028 118.700 0.061 0.000 2.476 412 N HA 0.365 5.106 4.740 0.000 0.000 0.257 412 N C -0.335 175.148 175.510 -0.046 0.000 0.970 412 N CA -0.861 52.157 53.050 -0.054 0.000 0.938 412 N CB 0.887 39.245 38.487 -0.215 0.000 1.144 412 N HN 0.709 nan 8.380 nan 0.000 0.500 413 R N 2.406 122.882 120.500 -0.039 0.000 3.585 413 R HA 0.258 4.598 4.340 0.000 0.000 0.324 413 R C -0.866 175.395 176.300 -0.065 0.000 1.372 413 R CA -0.337 55.744 56.100 -0.032 0.000 1.291 413 R CB -0.088 30.218 30.300 0.010 0.000 1.470 413 R HN 0.466 nan 8.270 nan 0.000 0.633 414 D N 0.623 120.967 120.400 -0.093 0.000 2.742 414 D HA 0.134 4.774 4.640 0.000 0.000 0.302 414 D C -0.447 175.760 176.300 -0.154 0.000 1.588 414 D CA -0.246 53.691 54.000 -0.106 0.000 0.873 414 D CB 0.282 41.015 40.800 -0.111 0.000 1.418 414 D HN 0.256 nan 8.370 nan 0.000 0.420 415 L N 2.197 123.331 121.223 -0.149 0.000 2.559 415 L HA 0.174 4.514 4.340 0.000 0.000 0.274 415 L C 0.582 177.328 176.870 -0.208 0.000 1.205 415 L CA 0.859 55.592 54.840 -0.179 0.000 0.907 415 L CB 0.103 42.088 42.059 -0.124 0.000 1.153 415 L HN 0.080 nan 8.230 nan 0.000 0.490 416 K N 2.214 122.420 120.400 -0.323 0.000 2.660 416 K HA 0.320 4.640 4.320 0.000 0.000 0.285 416 K C -2.879 173.463 176.600 -0.431 0.000 0.997 416 K CA -1.434 54.494 56.287 -0.598 0.000 0.861 416 K CB 1.189 33.198 32.500 -0.819 0.000 1.469 416 K HN -0.100 nan 8.250 nan 0.000 0.395 417 P HA -0.198 nan 4.420 nan 0.000 0.219 417 P C 1.063 178.278 177.300 -0.143 0.000 1.146 417 P CA 1.655 64.659 63.100 -0.160 0.000 0.808 417 P CB 0.097 31.799 31.700 0.003 0.000 0.779 418 S N -2.138 113.468 115.700 -0.158 0.000 2.555 418 S HA 0.001 4.471 4.470 0.000 0.000 0.230 418 S C 1.384 175.881 174.600 -0.172 0.000 0.978 418 S CA 0.638 58.786 58.200 -0.087 0.000 0.934 418 S CB -0.812 62.365 63.200 -0.038 0.000 0.766 418 S HN 0.068 nan 8.310 nan 0.000 0.533 419 N N 0.555 119.057 118.700 -0.330 0.000 2.187 419 N HA 0.413 5.153 4.740 0.000 0.000 0.212 419 N C -0.739 174.253 175.510 -0.863 0.000 1.152 419 N CA -0.027 52.703 53.050 -0.533 0.000 0.872 419 N CB 0.473 38.751 38.487 -0.349 0.000 1.025 419 N HN 0.447 nan 8.380 nan 0.000 0.514 420 I N 0.749 120.913 120.570 -0.677 0.000 2.354 420 I HA 0.335 4.505 4.170 0.000 0.000 0.292 420 I C -0.563 175.247 176.117 -0.512 0.000 0.989 420 I CA -0.624 60.341 61.300 -0.559 0.000 1.188 420 I CB 0.980 38.808 38.000 -0.286 0.000 1.342 420 I HN -0.205 nan 8.210 nan 0.000 0.457 421 F N 5.655 125.582 119.950 -0.038 0.000 2.507 421 F HA 0.539 5.066 4.527 0.000 0.000 0.327 421 F C -0.365 175.394 175.800 -0.067 0.000 1.068 421 F CA -1.111 56.865 58.000 -0.039 0.000 0.965 421 F CB 1.353 40.335 39.000 -0.030 0.000 1.192 421 F HN 0.121 nan 8.300 nan 0.000 0.476 422 L N 2.517 123.821 121.223 0.136 0.000 2.264 422 L HA 0.252 4.592 4.340 0.000 0.000 0.287 422 L C 0.802 177.668 176.870 -0.006 0.000 1.039 422 L CA -0.253 54.600 54.840 0.022 0.000 0.829 422 L CB 1.441 43.503 42.059 0.006 0.000 1.211 422 L HN 0.624 nan 8.230 nan 0.000 0.427 423 V N -1.249 118.653 119.914 -0.020 0.000 3.461 423 V HA 0.247 4.368 4.120 0.000 0.000 0.267 423 V C 0.281 176.347 176.094 -0.045 0.000 1.186 423 V CA 0.650 62.921 62.300 -0.049 0.000 1.154 423 V CB -0.168 31.633 31.823 -0.038 0.000 0.802 423 V HN 0.779 nan 8.190 nan 0.000 0.474 424 D N -0.549 119.832 120.400 -0.033 0.000 2.694 424 D HA 0.316 4.956 4.640 0.000 0.000 0.260 424 D C -0.395 175.899 176.300 -0.009 0.000 1.250 424 D CA 0.280 54.269 54.000 -0.018 0.000 0.763 424 D CB 1.717 42.507 40.800 -0.018 0.000 1.311 424 D HN 0.293 nan 8.370 nan 0.000 0.420 425 T N 0.315 114.880 114.554 0.019 0.000 2.853 425 T HA 0.314 4.664 4.350 0.000 0.000 0.298 425 T C 0.149 174.853 174.700 0.006 0.000 0.978 425 T CA 0.062 62.189 62.100 0.044 0.000 1.152 425 T CB 0.331 69.249 68.868 0.084 0.000 0.914 425 T HN 0.658 nan 8.240 nan 0.000 0.539 426 K N 0.462 120.839 120.400 -0.038 0.000 3.192 426 K HA -0.137 4.183 4.320 0.000 0.000 0.278 426 K C -0.346 176.209 176.600 -0.075 0.000 1.164 426 K CA 0.484 56.731 56.287 -0.065 0.000 0.816 426 K CB -1.404 31.090 32.500 -0.011 0.000 1.256 426 K HN 0.660 nan 8.250 nan 0.000 0.497 427 Q N 0.365 120.110 119.800 -0.091 0.000 2.334 427 Q HA 0.330 4.670 4.340 0.000 0.000 0.249 427 Q C -1.005 174.947 176.000 -0.080 0.000 0.909 427 Q CA -0.576 55.182 55.803 -0.075 0.000 0.823 427 Q CB 2.160 30.869 28.738 -0.049 0.000 1.353 427 Q HN 0.226 nan 8.270 nan 0.000 0.433 428 V N -0.461 119.401 119.914 -0.086 0.000 2.680 428 V HA 0.760 4.880 4.120 0.000 0.000 0.309 428 V C -0.492 175.574 176.094 -0.046 0.000 1.052 428 V CA -0.844 61.410 62.300 -0.076 0.000 0.908 428 V CB 2.425 34.174 31.823 -0.125 0.000 1.001 428 V HN 0.502 nan 8.190 nan 0.000 0.431 429 K N 3.957 124.352 120.400 -0.007 0.000 2.316 429 K HA 0.661 4.981 4.320 0.000 0.000 0.251 429 K C -1.054 175.534 176.600 -0.020 0.000 0.934 429 K CA -0.788 55.511 56.287 0.019 0.000 0.802 429 K CB 2.848 35.389 32.500 0.068 0.000 1.171 429 K HN 0.690 nan 8.250 nan 0.000 0.426 430 I N 1.588 122.145 120.570 -0.022 0.000 2.452 430 I HA 0.105 4.275 4.170 0.000 0.000 0.287 430 I C 0.902 177.071 176.117 0.086 0.000 1.079 430 I CA 0.363 61.604 61.300 -0.098 0.000 1.387 430 I CB 0.769 38.699 38.000 -0.117 0.000 1.404 430 I HN 0.864 nan 8.210 nan 0.000 0.522 431 G N 5.071 113.833 108.800 -0.062 0.000 4.543 431 G HA2 0.148 4.108 3.960 0.000 0.000 0.286 431 G HA3 0.148 4.108 3.960 0.000 0.000 0.286 431 G C -0.627 174.484 174.900 0.353 0.000 1.112 431 G CA -0.092 45.218 45.100 0.351 0.000 0.870 431 G HN 0.603 nan 8.290 nan 0.000 0.540 432 D N -0.172 120.276 120.400 0.080 0.000 2.891 432 D HA 0.288 4.928 4.640 0.000 0.000 0.224 432 D C -1.039 175.190 176.300 -0.119 0.000 1.321 432 D CA -0.478 53.580 54.000 0.096 0.000 0.929 432 D CB 1.485 42.282 40.800 -0.005 0.000 1.551 432 D HN -0.041 nan 8.370 nan 0.000 0.574 433 F N 1.366 121.320 119.950 0.006 0.000 2.791 433 F HA 0.297 4.824 4.527 0.000 0.000 0.316 433 F C 2.009 177.790 175.800 -0.032 0.000 1.134 433 F CA -0.448 57.541 58.000 -0.017 0.000 1.222 433 F CB 1.296 40.283 39.000 -0.022 0.000 1.034 433 F HN 0.521 nan 8.300 nan 0.000 0.516 434 G N 0.098 108.950 108.800 0.087 0.000 2.527 434 G HA2 -0.131 3.829 3.960 0.000 0.000 0.219 434 G HA3 -0.131 3.829 3.960 0.000 0.000 0.219 434 G C 1.166 176.059 174.900 -0.013 0.000 1.117 434 G CA 0.728 45.844 45.100 0.027 0.000 0.759 434 G HN 0.401 nan 8.290 nan 0.000 0.556 435 L N 0.508 121.721 121.223 -0.017 0.000 3.229 435 L HA 0.318 4.658 4.340 0.000 0.000 0.286 435 L C 0.432 177.305 176.870 0.004 0.000 1.239 435 L CA -0.473 54.350 54.840 -0.028 0.000 1.035 435 L CB 1.193 43.219 42.059 -0.054 0.000 1.408 435 L HN -0.020 nan 8.230 nan 0.000 0.593 436 V N 0.180 120.122 119.914 0.046 0.000 2.740 436 V HA 0.300 4.420 4.120 0.000 0.000 0.303 436 V C 0.311 176.432 176.094 0.045 0.000 1.054 436 V CA 1.004 63.355 62.300 0.084 0.000 1.106 436 V CB 1.550 33.505 31.823 0.218 0.000 0.957 436 V HN 0.375 nan 8.190 nan 0.000 0.486 437 T N 3.345 117.922 114.554 0.038 0.000 2.711 437 T HA 0.436 4.786 4.350 0.000 0.000 0.302 437 T C -0.585 174.115 174.700 -0.000 0.000 1.373 437 T CA 0.037 62.142 62.100 0.009 0.000 1.000 437 T CB 1.527 70.393 68.868 -0.002 0.000 1.483 437 T HN 1.090 nan 8.240 nan 0.000 0.499 438 S N 1.444 117.129 115.700 -0.024 0.000 2.565 438 S HA 0.325 4.795 4.470 0.000 0.000 0.276 438 S C 1.406 175.977 174.600 -0.049 0.000 1.326 438 S CA -0.545 57.634 58.200 -0.035 0.000 1.045 438 S CB 0.918 64.093 63.200 -0.042 0.000 0.918 438 S HN 0.735 nan 8.310 nan 0.000 0.505 439 L N 1.253 122.443 121.223 -0.054 0.000 2.079 439 L HA 0.061 4.401 4.340 0.000 0.000 0.210 439 L C 0.673 177.495 176.870 -0.081 0.000 1.081 439 L CA 1.501 56.293 54.840 -0.080 0.000 0.752 439 L CB -0.477 41.527 42.059 -0.092 0.000 0.896 439 L HN 0.602 nan 8.230 nan 0.000 0.433 440 K N 1.739 122.097 120.400 -0.070 0.000 2.419 440 K HA -0.040 4.280 4.320 0.000 0.000 0.282 440 K C 0.008 176.554 176.600 -0.089 0.000 1.056 440 K CA 0.130 56.375 56.287 -0.070 0.000 1.035 440 K CB -0.322 32.144 32.500 -0.057 0.000 0.921 440 K HN 0.097 nan 8.250 nan 0.000 0.472 441 N N 3.497 122.138 118.700 -0.097 0.000 2.380 441 N HA -0.137 4.603 4.740 0.000 0.000 0.292 441 N C -0.798 174.640 175.510 -0.121 0.000 1.302 441 N CA 0.269 53.240 53.050 -0.131 0.000 1.007 441 N CB -0.044 38.377 38.487 -0.109 0.000 1.408 441 N HN 0.440 nan 8.380 nan 0.000 0.487 442 D N 3.009 123.328 120.400 -0.135 0.000 2.398 442 D HA 0.125 4.765 4.640 0.000 0.000 0.250 442 D C 1.545 177.778 176.300 -0.112 0.000 1.287 442 D CA 0.361 54.298 54.000 -0.106 0.000 0.992 442 D CB -0.210 40.532 40.800 -0.096 0.000 1.071 442 D HN 0.669 nan 8.370 nan 0.000 0.514 443 G N 4.175 112.922 108.800 -0.090 0.000 3.400 443 G HA2 -0.392 3.568 3.960 0.000 0.000 0.348 443 G HA3 -0.392 3.568 3.960 0.000 0.000 0.348 443 G C 0.696 175.540 174.900 -0.094 0.000 1.709 443 G CA 1.692 46.745 45.100 -0.078 0.000 1.880 443 G HN 0.857 nan 8.290 nan 0.000 1.081 444 K N 1.588 121.936 120.400 -0.087 0.000 2.334 444 K HA 0.657 4.977 4.320 0.000 0.000 0.265 444 K C 0.596 177.131 176.600 -0.109 0.000 1.039 444 K CA -0.357 55.881 56.287 -0.083 0.000 0.920 444 K CB 0.428 32.897 32.500 -0.051 0.000 1.160 444 K HN 0.703 nan 8.250 nan 0.000 0.451 448 S N 1.725 117.422 115.700 -0.004 0.000 2.584 448 S HA 0.504 4.974 4.470 0.000 0.000 0.270 448 S C -0.007 174.568 174.600 -0.043 0.000 1.346 448 S CA -0.439 57.739 58.200 -0.036 0.000 1.018 448 S CB 1.158 64.326 63.200 -0.053 0.000 0.899 448 S HN 0.328 nan 8.310 nan 0.000 0.542 449 K N 0.445 120.800 120.400 -0.076 0.000 2.469 449 K HA 0.738 5.058 4.320 0.000 0.000 0.254 449 K C 0.693 177.295 176.600 0.004 0.000 0.939 449 K CA 0.179 56.429 56.287 -0.062 0.000 0.812 449 K CB 1.135 33.479 32.500 -0.260 0.000 1.301 449 K HN 1.166 nan 8.250 nan 0.000 0.433 450 G N 1.040 109.922 108.800 0.138 0.000 2.509 450 G HA2 -0.297 3.663 3.960 0.000 0.000 0.256 450 G HA3 -0.297 3.663 3.960 0.000 0.000 0.256 450 G C -0.600 174.359 174.900 0.097 0.000 1.152 450 G CA 0.043 45.260 45.100 0.195 0.000 0.951 450 G HN 0.816 nan 8.290 nan 0.000 0.559 451 T N 0.322 114.929 114.554 0.088 0.000 2.723 451 T HA 0.567 4.917 4.350 0.000 0.000 0.297 451 T C 1.623 176.354 174.700 0.051 0.000 0.925 451 T CA -0.144 61.993 62.100 0.062 0.000 1.030 451 T CB 1.117 70.026 68.868 0.068 0.000 0.905 451 T HN 0.718 nan 8.240 nan 0.000 0.502 452 L N 1.039 122.276 121.223 0.023 0.000 2.275 452 L HA 0.126 4.466 4.340 0.000 0.000 0.215 452 L C 1.739 178.614 176.870 0.009 0.000 1.119 452 L CA 0.940 55.782 54.840 0.002 0.000 0.790 452 L CB -1.735 40.315 42.059 -0.014 0.000 0.919 452 L HN 0.727 nan 8.230 nan 0.000 0.443 453 R N -0.801 119.699 120.500 -0.000 0.000 2.678 453 R HA -0.137 4.203 4.340 0.000 0.000 0.264 453 R C 0.318 176.661 176.300 0.072 0.000 0.995 453 R CA 0.653 56.710 56.100 -0.071 0.000 1.098 453 R CB 0.053 30.208 30.300 -0.243 0.000 0.949 453 R HN 0.186 nan 8.270 nan 0.000 0.422 454 Y N -1.478 118.939 120.300 0.195 0.000 4.545 454 Y HA -0.374 4.176 4.550 0.000 0.000 0.306 454 Y C 0.338 176.290 175.900 0.087 0.000 1.060 454 Y CA 1.134 59.348 58.100 0.189 0.000 1.834 454 Y CB -1.196 37.341 38.460 0.128 0.000 1.008 454 Y HN 0.511 nan 8.280 nan 0.000 0.436 455 M N 1.254 120.909 119.600 0.091 0.000 2.314 455 M HA 0.344 4.824 4.480 0.000 0.000 0.342 455 M C 0.713 176.790 176.300 -0.372 0.000 1.171 455 M CA -0.030 55.211 55.300 -0.100 0.000 1.098 455 M CB 1.258 33.793 32.600 -0.109 0.000 1.559 455 M HN 0.237 nan 8.290 nan 0.000 0.459 456 S N 1.977 117.308 115.700 -0.616 0.000 2.614 456 S HA 0.305 4.775 4.470 0.000 0.000 0.265 456 S C -2.169 172.075 174.600 -0.593 0.000 1.303 456 S CA -1.158 56.378 58.200 -1.108 0.000 1.000 456 S CB 0.338 63.021 63.200 -0.862 0.000 0.935 456 S HN 0.448 nan 8.310 nan 0.000 0.551 457 P HA -0.026 nan 4.420 nan 0.000 0.220 457 P C 0.802 177.992 177.300 -0.183 0.000 1.148 457 P CA 1.037 63.999 63.100 -0.231 0.000 0.803 457 P CB -0.053 31.570 31.700 -0.129 0.000 0.782 458 E N -0.113 119.966 120.200 -0.202 0.000 2.047 458 E HA -0.200 4.150 4.350 0.000 0.000 0.191 458 E C 2.210 178.672 176.600 -0.230 0.000 0.987 458 E CA 0.981 57.297 56.400 -0.140 0.000 0.799 458 E CB -0.911 28.737 29.700 -0.087 0.000 0.752 458 E HN 0.313 nan 8.360 nan 0.000 0.449 459 Q N 0.210 119.733 119.800 -0.462 0.000 2.124 459 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 459 Q C 2.067 177.917 176.000 -0.250 0.000 0.977 459 Q CA 1.112 56.555 55.803 -0.600 0.000 0.850 459 Q CB -0.002 28.366 28.738 -0.616 0.000 0.901 459 Q HN 0.346 nan 8.270 nan 0.000 0.429 460 I N 0.014 120.468 120.570 -0.195 0.000 2.353 460 I HA -0.213 3.957 4.170 0.000 0.000 0.248 460 I C 2.358 178.441 176.117 -0.057 0.000 1.119 460 I CA 1.159 62.393 61.300 -0.109 0.000 1.417 460 I CB -0.057 37.879 38.000 -0.106 0.000 1.078 460 I HN 0.236 nan 8.210 nan 0.000 0.421 461 S N -0.435 115.235 115.700 -0.050 0.000 2.583 461 S HA 0.084 4.554 4.470 0.000 0.000 0.203 461 S C 1.198 175.811 174.600 0.022 0.000 0.952 461 S CA 0.171 58.363 58.200 -0.013 0.000 0.887 461 S CB -0.659 62.531 63.200 -0.017 0.000 0.857 461 S HN 0.344 nan 8.310 nan 0.000 0.611 462 S N 1.101 116.825 115.700 0.041 0.000 2.585 462 S HA 0.256 4.726 4.470 0.000 0.000 0.273 462 S C 0.122 174.804 174.600 0.137 0.000 1.339 462 S CA -0.518 57.725 58.200 0.072 0.000 1.028 462 S CB 0.541 63.782 63.200 0.068 0.000 0.906 462 S HN 0.513 nan 8.310 nan 0.000 0.528 463 Q N 0.748 120.590 119.800 0.071 0.000 2.225 463 Q HA 0.259 4.599 4.340 0.000 0.000 0.222 463 Q C -0.959 174.992 176.000 -0.081 0.000 0.887 463 Q CA 0.035 55.849 55.803 0.019 0.000 0.958 463 Q CB 0.087 28.816 28.738 -0.015 0.000 1.058 463 Q HN 0.634 nan 8.270 nan 0.000 0.459 464 D N 0.516 120.911 120.400 -0.009 0.000 2.336 464 D HA 0.201 4.841 4.640 0.000 0.000 0.248 464 D C -1.573 174.754 176.300 0.044 0.000 1.326 464 D CA -0.478 53.483 54.000 -0.064 0.000 0.973 464 D CB 0.438 41.230 40.800 -0.014 0.000 1.255 464 D HN 0.119 nan 8.370 nan 0.000 0.558 465 Y N 0.212 120.489 120.300 -0.038 0.000 2.677 465 Y HA 0.740 5.291 4.550 0.000 0.000 0.334 465 Y C -0.102 175.769 175.900 -0.049 0.000 1.196 465 Y CA -1.147 56.928 58.100 -0.041 0.000 1.059 465 Y CB 0.603 39.036 38.460 -0.045 0.000 1.315 465 Y HN 0.169 nan 8.280 nan 0.000 0.455 466 G N 0.656 109.564 108.800 0.179 0.000 3.234 466 G HA2 0.333 4.293 3.960 0.000 0.000 0.159 466 G HA3 0.333 4.293 3.960 0.000 0.000 0.159 466 G C -0.263 174.675 174.900 0.063 0.000 1.175 466 G CA -0.597 44.539 45.100 0.060 0.000 0.900 466 G HN 0.837 nan 8.290 nan 0.000 0.621 467 K N 0.184 120.537 120.400 -0.078 0.000 2.439 467 K HA 0.079 4.399 4.320 0.000 0.000 0.197 467 K C 1.558 178.134 176.600 -0.041 0.000 1.041 467 K CA 1.526 57.689 56.287 -0.206 0.000 0.970 467 K CB 0.061 32.202 32.500 -0.598 0.000 0.773 467 K HN 0.296 nan 8.250 nan 0.000 0.479 468 E N 1.466 121.676 120.200 0.016 0.000 2.209 468 E HA -0.140 4.210 4.350 0.000 0.000 0.196 468 E C 1.907 178.560 176.600 0.088 0.000 0.993 468 E CA 0.817 57.255 56.400 0.063 0.000 0.819 468 E CB -0.493 29.244 29.700 0.063 0.000 0.745 468 E HN 0.078 nan 8.360 nan 0.000 0.477 469 V N 1.610 121.546 119.914 0.037 0.000 2.324 469 V HA -0.304 3.816 4.120 0.000 0.000 0.250 469 V C 1.382 177.507 176.094 0.053 0.000 1.060 469 V CA 2.295 64.574 62.300 -0.034 0.000 1.042 469 V CB -0.306 31.412 31.823 -0.175 0.000 0.650 469 V HN 0.261 nan 8.190 nan 0.000 0.450 470 D N -0.753 119.708 120.400 0.102 0.000 2.149 470 D HA -0.078 4.562 4.640 0.000 0.000 0.201 470 D C 1.954 178.344 176.300 0.151 0.000 0.972 470 D CA 0.754 54.836 54.000 0.137 0.000 0.835 470 D CB -0.182 40.762 40.800 0.241 0.000 0.966 470 D HN 0.262 nan 8.370 nan 0.000 0.476 471 L N 0.118 121.442 121.223 0.169 0.000 2.046 471 L HA -0.152 4.188 4.340 0.000 0.000 0.208 471 L C 2.238 179.186 176.870 0.129 0.000 1.077 471 L CA 1.254 56.175 54.840 0.135 0.000 0.747 471 L CB -1.248 40.881 42.059 0.117 0.000 0.896 471 L HN 0.138 nan 8.230 nan 0.000 0.432 472 Y N 0.136 120.454 120.300 0.030 0.000 2.128 472 Y HA -0.321 4.229 4.550 0.000 0.000 0.284 472 Y C 2.444 178.369 175.900 0.042 0.000 1.154 472 Y CA 1.828 59.936 58.100 0.014 0.000 1.149 472 Y CB -0.075 38.378 38.460 -0.012 0.000 0.976 472 Y HN 0.153 nan 8.280 nan 0.000 0.505 473 A N 0.343 123.367 122.820 0.339 0.000 1.908 473 A HA -0.216 4.104 4.320 0.000 0.000 0.218 473 A C 2.196 179.907 177.584 0.211 0.000 1.181 473 A CA 1.956 54.164 52.037 0.285 0.000 0.627 473 A CB -1.237 17.871 19.000 0.180 0.000 0.818 473 A HN 0.582 nan 8.150 nan 0.000 0.445 474 L N -0.610 120.713 121.223 0.165 0.000 2.127 474 L HA -0.178 4.162 4.340 0.000 0.000 0.211 474 L C 2.792 179.778 176.870 0.194 0.000 1.089 474 L CA 1.034 56.016 54.840 0.237 0.000 0.757 474 L CB -0.893 41.290 42.059 0.206 0.000 0.899 474 L HN 0.506 nan 8.230 nan 0.000 0.434 475 G N 0.230 109.043 108.800 0.022 0.000 2.446 475 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 475 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 475 G C 1.621 176.419 174.900 -0.170 0.000 1.168 475 G CA 0.630 45.638 45.100 -0.154 0.000 0.771 475 G HN 0.240 nan 8.290 nan 0.000 0.551 476 L N -0.013 121.163 121.223 -0.078 0.000 2.083 476 L HA 0.010 4.350 4.340 0.000 0.000 0.209 476 L C 2.837 179.788 176.870 0.135 0.000 1.083 476 L CA 0.604 55.417 54.840 -0.046 0.000 0.752 476 L CB -0.266 41.884 42.059 0.152 0.000 0.899 476 L HN 0.222 nan 8.230 nan 0.000 0.433 477 I N -0.845 119.864 120.570 0.233 0.000 2.286 477 I HA -0.294 3.876 4.170 0.000 0.000 0.245 477 I C 2.442 178.627 176.117 0.112 0.000 1.104 477 I CA 0.978 62.437 61.300 0.265 0.000 1.397 477 I CB -0.156 38.010 38.000 0.278 0.000 1.072 477 I HN 0.227 nan 8.210 nan 0.000 0.417 478 L N 0.807 121.950 121.223 -0.134 0.000 1.994 478 L HA -0.254 4.086 4.340 0.000 0.000 0.208 478 L C 2.840 179.589 176.870 -0.201 0.000 1.071 478 L CA 1.939 56.450 54.840 -0.548 0.000 0.745 478 L CB -0.440 41.086 42.059 -0.889 0.000 0.892 478 L HN 0.273 nan 8.230 nan 0.000 0.431 479 A N -0.455 122.272 122.820 -0.155 0.000 1.873 479 A HA -0.327 3.993 4.320 0.000 0.000 0.218 479 A C 2.155 179.962 177.584 0.372 0.000 1.193 479 A CA 2.206 54.245 52.037 0.004 0.000 0.629 479 A CB -0.786 18.125 19.000 -0.148 0.000 0.826 479 A HN 0.594 nan 8.150 nan 0.000 0.447 480 E N -0.538 119.859 120.200 0.328 0.000 2.110 480 E HA -0.143 4.207 4.350 0.000 0.000 0.193 480 E C 1.903 178.688 176.600 0.309 0.000 0.988 480 E CA 0.989 57.657 56.400 0.448 0.000 0.804 480 E CB -0.181 29.828 29.700 0.516 0.000 0.745 480 E HN 0.649 nan 8.360 nan 0.000 0.458 481 L N 0.408 121.775 121.223 0.239 0.000 2.275 481 L HA -0.137 4.203 4.340 0.000 0.000 0.215 481 L C 2.206 179.203 176.870 0.212 0.000 1.119 481 L CA 0.515 55.492 54.840 0.229 0.000 0.790 481 L CB -0.057 42.105 42.059 0.172 0.000 0.919 481 L HN 0.224 nan 8.230 nan 0.000 0.443 482 L N -1.776 119.579 121.223 0.220 0.000 2.307 482 L HA 0.000 4.341 4.340 0.000 0.000 0.211 482 L C 0.606 177.631 176.870 0.260 0.000 1.099 482 L CA 0.069 55.059 54.840 0.251 0.000 0.816 482 L CB -0.036 42.204 42.059 0.302 0.000 0.952 482 L HN 0.217 nan 8.230 nan 0.000 0.455 483 H N -0.091 119.039 119.070 0.100 0.000 2.551 483 H HA 0.344 4.900 4.556 0.000 0.000 0.321 483 H C -0.898 174.319 175.328 -0.185 0.000 1.028 483 H CA -0.936 55.025 56.048 -0.146 0.000 1.215 483 H CB 1.077 30.591 29.762 -0.413 0.000 1.414 483 H HN -0.288 nan 8.280 nan 0.000 0.480 484 V N 5.943 125.629 119.914 -0.380 0.000 2.439 484 V HA 0.057 4.177 4.120 0.000 0.000 0.271 484 V C 0.218 175.901 176.094 -0.685 0.000 1.040 484 V CA -0.280 61.778 62.300 -0.405 0.000 1.002 484 V CB -0.071 31.622 31.823 -0.216 0.000 1.000 484 V HN 0.847 nan 8.190 nan 0.000 0.477 485 C N 5.154 124.152 119.300 -0.503 0.000 2.239 485 C HA 0.303 4.763 4.460 0.000 0.000 0.325 485 C C 1.487 176.365 174.990 -0.187 0.000 1.231 485 C CA -0.748 58.041 59.018 -0.381 0.000 1.652 485 C CB 0.065 27.663 27.740 -0.237 0.000 2.284 485 C HN 0.865 nan 8.230 nan 0.000 0.499 486 D N 1.311 121.617 120.400 -0.157 0.000 2.312 486 D HA -0.026 4.614 4.640 0.000 0.000 0.211 486 D C 1.043 177.313 176.300 -0.050 0.000 0.964 486 D CA 1.015 54.956 54.000 -0.098 0.000 0.877 486 D CB 0.227 40.974 40.800 -0.089 0.000 0.924 486 D HN 0.699 nan 8.370 nan 0.000 0.515 487 T N -3.098 111.439 114.554 -0.029 0.000 2.876 487 T HA 0.644 4.995 4.350 0.000 0.000 0.289 487 T C 1.045 175.790 174.700 0.075 0.000 1.014 487 T CA -0.552 61.566 62.100 0.030 0.000 0.986 487 T CB 2.388 71.284 68.868 0.047 0.000 1.021 487 T HN -0.131 nan 8.240 nan 0.000 0.458 488 A N 2.072 124.950 122.820 0.096 0.000 1.908 488 A HA 0.019 4.339 4.320 0.000 0.000 0.218 488 A C 1.826 179.528 177.584 0.197 0.000 1.181 488 A CA 1.384 53.488 52.037 0.112 0.000 0.627 488 A CB -1.243 17.800 19.000 0.073 0.000 0.818 488 A HN 0.946 nan 8.150 nan 0.000 0.445 489 F N 0.458 120.421 119.950 0.023 0.000 2.063 489 F HA -0.316 4.211 4.527 0.000 0.000 0.298 489 F C 2.442 178.275 175.800 0.056 0.000 1.109 489 F CA 2.120 60.138 58.000 0.031 0.000 1.212 489 F CB -0.050 38.962 39.000 0.020 0.000 0.973 489 F HN 0.471 nan 8.300 nan 0.000 0.480 490 E N -0.407 119.913 120.200 0.200 0.000 2.110 490 E HA -0.193 4.157 4.350 0.000 0.000 0.193 490 E C 1.832 178.566 176.600 0.223 0.000 0.988 490 E CA 1.712 58.174 56.400 0.103 0.000 0.804 490 E CB -0.101 29.587 29.700 -0.019 0.000 0.745 490 E HN 0.403 nan 8.360 nan 0.000 0.458 491 T N 0.101 114.792 114.554 0.228 0.000 2.720 491 T HA -0.139 4.211 4.350 0.000 0.000 0.268 491 T C 2.043 176.989 174.700 0.410 0.000 1.037 491 T CA 1.207 63.522 62.100 0.357 0.000 1.144 491 T CB -0.254 68.765 68.868 0.252 0.000 0.864 491 T HN 0.067 nan 8.240 nan 0.000 0.444 492 S N 1.065 116.926 115.700 0.269 0.000 2.354 492 S HA -0.144 4.326 4.470 0.000 0.000 0.219 492 S C 2.215 176.980 174.600 0.275 0.000 1.035 492 S CA 1.094 59.422 58.200 0.213 0.000 1.037 492 S CB -0.230 63.066 63.200 0.160 0.000 0.956 492 S HN 0.456 nan 8.310 nan 0.000 0.428 493 K N 0.583 121.163 120.400 0.301 0.000 2.059 493 K HA -0.184 4.136 4.320 0.000 0.000 0.212 493 K C 1.823 178.592 176.600 0.283 0.000 1.050 493 K CA 1.393 57.833 56.287 0.256 0.000 0.927 493 K CB -0.847 31.783 32.500 0.218 0.000 0.714 493 K HN 0.427 nan 8.250 nan 0.000 0.447 494 F N 1.378 121.445 119.950 0.195 0.000 2.091 494 F HA -0.234 4.293 4.527 0.000 0.000 0.299 494 F C 2.067 177.950 175.800 0.140 0.000 1.103 494 F CA 1.339 59.447 58.000 0.179 0.000 1.228 494 F CB -0.596 38.544 39.000 0.234 0.000 0.984 494 F HN -0.125 nan 8.300 nan 0.000 0.477 495 F N 0.602 120.488 119.950 -0.108 0.000 2.113 495 F HA -0.154 4.373 4.527 0.000 0.000 0.297 495 F C 2.597 178.303 175.800 -0.157 0.000 1.103 495 F CA 1.964 59.813 58.000 -0.252 0.000 1.248 495 F CB -1.358 37.538 39.000 -0.174 0.000 0.999 495 F HN -0.123 nan 8.300 nan 0.000 0.475 496 T N -0.292 114.338 114.554 0.126 0.000 2.620 496 T HA -0.270 4.080 4.350 0.000 0.000 0.267 496 T C 1.490 176.199 174.700 0.015 0.000 1.044 496 T CA 1.898 64.039 62.100 0.068 0.000 1.161 496 T CB -0.522 68.398 68.868 0.087 0.000 0.862 496 T HN 0.151 nan 8.240 nan 0.000 0.438 497 D N 1.020 121.422 120.400 0.002 0.000 2.106 497 D HA -0.072 4.568 4.640 0.000 0.000 0.191 497 D C 2.173 178.420 176.300 -0.088 0.000 0.997 497 D CA 0.982 54.968 54.000 -0.024 0.000 0.834 497 D CB -0.544 40.259 40.800 0.006 0.000 0.956 497 D HN 0.332 nan 8.370 nan 0.000 0.448 498 L N 0.436 121.529 121.223 -0.217 0.000 2.017 498 L HA -0.150 4.190 4.340 0.000 0.000 0.208 498 L C 2.617 179.409 176.870 -0.130 0.000 1.073 498 L CA 1.008 55.691 54.840 -0.261 0.000 0.745 498 L CB -0.483 41.262 42.059 -0.524 0.000 0.894 498 L HN -0.020 nan 8.230 nan 0.000 0.432 499 R N 1.213 121.674 120.500 -0.065 0.000 2.162 499 R HA -0.238 4.102 4.340 0.000 0.000 0.245 499 R C 0.842 177.163 176.300 0.035 0.000 1.129 499 R CA 2.290 58.410 56.100 0.033 0.000 0.940 499 R CB -1.203 29.119 30.300 0.036 0.000 0.875 499 R HN 0.628 nan 8.270 nan 0.000 0.437 500 D N -1.571 118.834 120.400 0.008 0.000 3.071 500 D HA 0.289 4.929 4.640 0.000 0.000 0.259 500 D C 0.752 177.048 176.300 -0.006 0.000 1.331 500 D CA 0.374 54.380 54.000 0.010 0.000 0.861 500 D CB 0.557 41.364 40.800 0.011 0.000 1.059 500 D HN 0.402 nan 8.370 nan 0.000 0.486 501 G N 0.470 109.255 108.800 -0.024 0.000 2.245 501 G HA2 -0.345 3.615 3.960 0.000 0.000 0.264 501 G HA3 -0.345 3.615 3.960 0.000 0.000 0.264 501 G C 0.327 175.207 174.900 -0.033 0.000 0.985 501 G CA 0.039 45.117 45.100 -0.036 0.000 0.625 501 G HN 0.501 nan 8.290 nan 0.000 0.536 502 I N 1.403 121.960 120.570 -0.022 0.000 2.578 502 I HA 0.262 4.432 4.170 0.000 0.000 0.286 502 I C 0.406 176.530 176.117 0.012 0.000 1.126 502 I CA 0.451 61.750 61.300 -0.002 0.000 1.380 502 I CB 0.353 38.357 38.000 0.007 0.000 1.408 502 I HN 0.067 nan 8.210 nan 0.000 0.532 503 I N 6.127 126.723 120.570 0.044 0.000 2.390 503 I HA 0.160 4.330 4.170 0.000 0.000 0.283 503 I C 0.575 176.803 176.117 0.185 0.000 1.016 503 I CA -0.037 61.344 61.300 0.136 0.000 1.151 503 I CB 1.513 39.548 38.000 0.060 0.000 1.293 503 I HN 0.496 nan 8.210 nan 0.000 0.458 504 S N 3.179 119.000 115.700 0.201 0.000 2.560 504 S HA -0.034 4.436 4.470 0.000 0.000 0.276 504 S C 0.945 175.504 174.600 -0.069 0.000 1.350 504 S CA -0.015 58.166 58.200 -0.032 0.000 1.024 504 S CB 0.330 63.374 63.200 -0.260 0.000 0.864 504 S HN 0.580 nan 8.310 nan 0.000 0.536 505 D N 1.587 121.907 120.400 -0.133 0.000 2.340 505 D HA 0.033 4.673 4.640 0.000 0.000 0.220 505 D C 1.327 177.509 176.300 -0.197 0.000 1.039 505 D CA 0.332 54.267 54.000 -0.109 0.000 0.866 505 D CB -0.094 40.657 40.800 -0.082 0.000 0.913 505 D HN 0.570 nan 8.370 nan 0.000 0.523 506 I N -2.733 117.596 120.570 -0.402 0.000 3.428 506 I HA 0.109 4.279 4.170 0.000 0.000 0.286 506 I C 0.466 176.302 176.117 -0.468 0.000 1.287 506 I CA 0.035 61.050 61.300 -0.475 0.000 1.396 506 I CB -0.721 36.878 38.000 -0.667 0.000 1.062 506 I HN -0.284 nan 8.210 nan 0.000 0.471 507 F N 1.260 121.144 119.950 -0.111 0.000 2.377 507 F HA 0.393 4.920 4.527 0.000 0.000 0.328 507 F C 1.087 176.820 175.800 -0.111 0.000 1.094 507 F CA -1.009 56.933 58.000 -0.097 0.000 1.093 507 F CB 0.263 39.221 39.000 -0.071 0.000 1.214 507 F HN -0.147 nan 8.300 nan 0.000 0.518 508 D N 0.749 121.183 120.400 0.056 0.000 2.335 508 D HA 0.001 4.641 4.640 0.000 0.000 0.236 508 D C 1.163 177.436 176.300 -0.045 0.000 1.297 508 D CA 0.147 54.107 54.000 -0.067 0.000 0.906 508 D CB 0.522 41.193 40.800 -0.215 0.000 1.164 508 D HN 0.446 nan 8.370 nan 0.000 0.469 509 K N 0.061 120.416 120.400 -0.075 0.000 2.025 509 K HA -0.127 4.193 4.320 0.000 0.000 0.207 509 K C 1.857 178.426 176.600 -0.052 0.000 1.049 509 K CA 1.307 57.565 56.287 -0.049 0.000 0.933 509 K CB 0.117 32.589 32.500 -0.047 0.000 0.714 509 K HN 0.356 nan 8.250 nan 0.000 0.438 510 K N 0.091 120.422 120.400 -0.114 0.000 2.103 510 K HA -0.114 4.206 4.320 0.000 0.000 0.204 510 K C 1.718 178.316 176.600 -0.002 0.000 1.052 510 K CA 1.490 57.741 56.287 -0.060 0.000 0.945 510 K CB -0.149 32.256 32.500 -0.158 0.000 0.722 510 K HN 0.157 nan 8.250 nan 0.000 0.443 511 E N 1.351 121.439 120.200 -0.185 0.000 2.106 511 E HA -0.130 4.220 4.350 0.000 0.000 0.192 511 E C 2.088 178.651 176.600 -0.062 0.000 0.984 511 E CA 0.943 57.285 56.400 -0.096 0.000 0.806 511 E CB 0.046 29.640 29.700 -0.177 0.000 0.750 511 E HN 0.298 nan 8.360 nan 0.000 0.458 512 K N 0.438 120.816 120.400 -0.036 0.000 2.025 512 K HA -0.122 4.199 4.320 0.000 0.000 0.207 512 K C 2.352 178.927 176.600 -0.043 0.000 1.049 512 K CA 1.746 58.012 56.287 -0.035 0.000 0.933 512 K CB -0.038 32.491 32.500 0.048 0.000 0.714 512 K HN 0.190 nan 8.250 nan 0.000 0.438 513 T N -0.189 114.364 114.554 -0.002 0.000 2.951 513 T HA -0.123 4.227 4.350 0.000 0.000 0.268 513 T C 1.845 176.551 174.700 0.009 0.000 1.073 513 T CA 0.762 62.866 62.100 0.006 0.000 1.134 513 T CB -0.152 68.730 68.868 0.024 0.000 0.884 513 T HN 0.124 nan 8.240 nan 0.000 0.479 514 L N 0.784 122.035 121.223 0.046 0.000 2.027 514 L HA 0.237 4.577 4.340 0.000 0.000 0.206 514 L C 2.351 179.189 176.870 -0.054 0.000 1.074 514 L CA 1.402 56.267 54.840 0.042 0.000 0.745 514 L CB -0.845 41.308 42.059 0.156 0.000 0.898 514 L HN 0.264 nan 8.230 nan 0.000 0.433 515 L N -0.320 120.829 121.223 -0.124 0.000 1.970 515 L HA -0.276 4.064 4.340 0.000 0.000 0.212 515 L C 2.829 179.579 176.870 -0.199 0.000 1.071 515 L CA 2.053 56.752 54.840 -0.234 0.000 0.751 515 L CB -0.900 40.908 42.059 -0.418 0.000 0.889 515 L HN 0.518 nan 8.230 nan 0.000 0.432 516 Q N 0.002 119.714 119.800 -0.148 0.000 2.234 516 Q HA -0.243 4.098 4.340 0.000 0.000 0.206 516 Q C 1.938 177.883 176.000 -0.092 0.000 0.980 516 Q CA 1.435 57.170 55.803 -0.113 0.000 0.869 516 Q CB -0.255 28.442 28.738 -0.068 0.000 0.912 516 Q HN 0.470 nan 8.270 nan 0.000 0.436 517 K N 0.651 121.007 120.400 -0.074 0.000 2.031 517 K HA 0.017 4.337 4.320 0.000 0.000 0.205 517 K C 2.155 178.713 176.600 -0.070 0.000 1.049 517 K CA 0.938 57.195 56.287 -0.051 0.000 0.939 517 K CB -0.041 32.444 32.500 -0.025 0.000 0.717 517 K HN 0.221 nan 8.250 nan 0.000 0.438 518 L N 0.578 121.740 121.223 -0.102 0.000 2.201 518 L HA -0.144 4.196 4.340 0.000 0.000 0.212 518 L C 1.949 178.671 176.870 -0.246 0.000 1.105 518 L CA 0.746 55.509 54.840 -0.127 0.000 0.775 518 L CB 0.020 42.002 42.059 -0.128 0.000 0.913 518 L HN 0.111 nan 8.230 nan 0.000 0.440 519 L N -1.248 119.789 121.223 -0.310 0.000 2.640 519 L HA 0.147 4.487 4.340 0.000 0.000 0.230 519 L C 1.204 177.938 176.870 -0.225 0.000 1.123 519 L CA 0.008 54.540 54.840 -0.513 0.000 0.900 519 L CB 0.359 42.126 42.059 -0.487 0.000 1.146 519 L HN 0.034 nan 8.230 nan 0.000 0.484 520 S N 0.080 115.723 115.700 -0.095 0.000 2.552 520 S HA -0.056 4.415 4.470 0.000 0.000 0.289 520 S C 1.485 176.134 174.600 0.081 0.000 1.304 520 S CA -0.102 58.095 58.200 -0.005 0.000 1.063 520 S CB 0.671 63.868 63.200 -0.004 0.000 0.848 520 S HN 0.487 nan 8.310 nan 0.000 0.499 521 K N 2.582 123.033 120.400 0.084 0.000 2.362 521 K HA 0.066 4.386 4.320 0.000 0.000 0.200 521 K C -0.027 176.612 176.600 0.065 0.000 1.046 521 K CA 0.881 57.227 56.287 0.098 0.000 0.952 521 K CB -0.128 32.409 32.500 0.062 0.000 0.753 521 K HN 0.255 nan 8.250 nan 0.000 0.466 522 K N 2.103 122.532 120.400 0.049 0.000 2.310 522 K HA 0.131 4.451 4.320 0.000 0.000 0.290 522 K C -2.083 174.545 176.600 0.046 0.000 1.077 522 K CA -2.475 53.834 56.287 0.037 0.000 0.922 522 K CB 1.092 33.606 32.500 0.024 0.000 1.057 522 K HN -0.113 nan 8.250 nan 0.000 0.479 523 P HA -0.191 nan 4.420 nan 0.000 0.218 523 P C 0.102 177.425 177.300 0.040 0.000 1.146 523 P CA 1.168 64.300 63.100 0.054 0.000 0.813 523 P CB 0.360 32.089 31.700 0.048 0.000 0.778 524 E N -0.597 119.620 120.200 0.028 0.000 2.150 524 E HA -0.153 4.197 4.350 0.000 0.000 0.193 524 E C 1.514 178.124 176.600 0.016 0.000 0.985 524 E CA 0.974 57.386 56.400 0.019 0.000 0.814 524 E CB -0.980 28.728 29.700 0.014 0.000 0.752 524 E HN 0.250 nan 8.360 nan 0.000 0.466 525 D N 0.605 121.015 120.400 0.017 0.000 2.263 525 D HA -0.066 4.574 4.640 0.000 0.000 0.208 525 D C 0.084 176.389 176.300 0.008 0.000 0.971 525 D CA 0.680 54.687 54.000 0.010 0.000 0.867 525 D CB 0.019 40.824 40.800 0.008 0.000 0.929 525 D HN 0.105 nan 8.370 nan 0.000 0.492 526 R N 1.037 121.546 120.500 0.016 0.000 2.265 526 R HA 0.337 4.677 4.340 0.000 0.000 0.314 526 R C -2.339 173.970 176.300 0.015 0.000 1.053 526 R CA -1.574 54.534 56.100 0.013 0.000 0.931 526 R CB 0.603 30.922 30.300 0.032 0.000 1.024 526 R HN -0.051 nan 8.270 nan 0.000 0.457 527 P HA -0.037 nan 4.420 nan 0.000 0.268 527 P C -0.836 176.476 177.300 0.020 0.000 1.205 527 P CA -0.284 62.821 63.100 0.008 0.000 0.771 527 P CB 0.514 32.212 31.700 -0.003 0.000 0.858 528 N N -0.368 118.344 118.700 0.020 0.000 2.364 528 N HA 0.096 4.836 4.740 0.000 0.000 0.264 528 N C 1.032 176.555 175.510 0.021 0.000 1.263 528 N CA -0.301 52.773 53.050 0.040 0.000 0.959 528 N CB -0.780 37.731 38.487 0.039 0.000 1.204 528 N HN 0.326 nan 8.380 nan 0.000 0.550 529 T N -3.009 111.563 114.554 0.031 0.000 2.746 529 T HA -0.158 4.192 4.350 0.000 0.000 0.267 529 T C 1.684 176.354 174.700 -0.049 0.000 1.039 529 T CA 1.463 63.543 62.100 -0.034 0.000 1.142 529 T CB -0.909 67.915 68.868 -0.072 0.000 0.866 529 T HN 0.451 nan 8.240 nan 0.000 0.444 530 S N 1.205 116.891 115.700 -0.024 0.000 2.382 530 S HA -0.094 4.376 4.470 0.000 0.000 0.228 530 S C 2.067 176.645 174.600 -0.037 0.000 1.027 530 S CA 0.898 59.081 58.200 -0.028 0.000 0.991 530 S CB -0.338 62.855 63.200 -0.012 0.000 0.823 530 S HN 0.469 nan 8.310 nan 0.000 0.469 531 E N 1.022 121.204 120.200 -0.029 0.000 2.047 531 E HA -0.068 4.282 4.350 0.000 0.000 0.191 531 E C 2.027 178.592 176.600 -0.058 0.000 0.987 531 E CA 0.845 57.225 56.400 -0.032 0.000 0.799 531 E CB -0.188 29.502 29.700 -0.016 0.000 0.752 531 E HN 0.501 nan 8.360 nan 0.000 0.449 532 I N 1.066 121.599 120.570 -0.062 0.000 2.163 532 I HA -0.268 3.902 4.170 0.000 0.000 0.240 532 I C 2.565 178.598 176.117 -0.139 0.000 1.081 532 I CA 0.537 61.783 61.300 -0.090 0.000 1.353 532 I CB -0.283 37.688 38.000 -0.048 0.000 1.054 532 I HN 0.165 nan 8.210 nan 0.000 0.407 533 L N 1.087 122.237 121.223 -0.122 0.000 2.081 533 L HA -0.217 4.123 4.340 0.000 0.000 0.212 533 L C 2.601 179.398 176.870 -0.122 0.000 1.080 533 L CA 1.972 56.735 54.840 -0.128 0.000 0.754 533 L CB -0.846 41.152 42.059 -0.101 0.000 0.893 533 L HN 0.288 nan 8.230 nan 0.000 0.433 534 R N -1.744 118.694 120.500 -0.103 0.000 2.153 534 R HA -0.064 4.276 4.340 0.000 0.000 0.218 534 R C 1.996 178.219 176.300 -0.128 0.000 1.072 534 R CA 1.271 57.318 56.100 -0.088 0.000 0.990 534 R CB -0.082 30.186 30.300 -0.053 0.000 0.889 534 R HN 0.316 nan 8.270 nan 0.000 0.452 535 T N 1.377 115.813 114.554 -0.198 0.000 2.867 535 T HA -0.026 4.324 4.350 0.000 0.000 0.268 535 T C 1.754 176.077 174.700 -0.628 0.000 1.057 535 T CA 0.821 62.723 62.100 -0.330 0.000 1.136 535 T CB 0.006 68.663 68.868 -0.352 0.000 0.874 535 T HN 0.125 nan 8.240 nan 0.000 0.466 536 L N 0.871 121.778 121.223 -0.526 0.000 2.093 536 L HA -0.083 4.257 4.340 0.000 0.000 0.208 536 L C 2.727 179.489 176.870 -0.181 0.000 1.085 536 L CA 1.137 55.702 54.840 -0.459 0.000 0.755 536 L CB -0.844 41.066 42.059 -0.248 0.000 0.904 536 L HN 0.276 nan 8.230 nan 0.000 0.435 537 T N -1.403 113.082 114.554 -0.116 0.000 3.035 537 T HA -0.065 4.285 4.350 0.000 0.000 0.268 537 T C 1.915 176.630 174.700 0.024 0.000 1.109 537 T CA 0.611 62.696 62.100 -0.025 0.000 1.119 537 T CB 0.010 68.865 68.868 -0.023 0.000 0.900 537 T HN 0.062 nan 8.240 nan 0.000 0.503 538 V N -0.086 119.836 119.914 0.014 0.000 2.453 538 V HA -0.068 4.052 4.120 0.000 0.000 0.247 538 V C 2.104 178.367 176.094 0.282 0.000 1.048 538 V CA 0.961 63.333 62.300 0.120 0.000 1.049 538 V CB -0.571 31.323 31.823 0.120 0.000 0.672 538 V HN 0.563 nan 8.190 nan 0.000 0.457 539 W N 0.292 121.606 121.300 0.023 0.000 2.402 539 W HA 0.017 4.677 4.660 0.000 0.000 0.286 539 W C 1.691 178.224 176.519 0.024 0.000 1.221 539 W CA 0.101 57.461 57.345 0.024 0.000 1.257 539 W CB -0.630 28.848 29.460 0.030 0.000 1.120 539 W HN 0.103 nan 8.180 nan 0.000 0.551 540 K N 1.596 122.140 120.400 0.241 0.000 3.358 540 K HA 0.033 4.353 4.320 0.000 0.000 0.297 540 K C -0.056 176.606 176.600 0.104 0.000 1.064 540 K CA 0.583 56.956 56.287 0.144 0.000 1.144 540 K CB -0.397 32.163 32.500 0.099 0.000 1.289 540 K HN 0.007 nan 8.250 nan 0.000 0.372 541 K N 0.000 120.464 120.400 0.107 0.000 2.780 541 K HA 0.000 4.320 4.320 0.000 0.000 0.191 541 K CA 0.000 56.330 56.287 0.072 0.000 0.838 541 K CB 0.000 32.541 32.500 0.068 0.000 1.064 541 K HN 0.000 nan 8.250 nan 0.000 0.543