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 2pxy_1_D DATA FIRST_RESID 2 DATA SEQUENCE DSERHFVVQF QPFcYFTNGT QRIRYVTRYI YNREEYLRFD SDVGEYRAVT DATA SEQUENCE ELGRPDAEYY NKQXXYLERT RAELDTVcRY NYETEVPTSL RRLEQPNVVI DATA SEQUENCE SLSRTEALNH HNTLVcSVTD FYPAKIKVRW FRNGQEETVG VSSTQLIRNG DATA SEQUENCE DWTFQVLVML EMTPRRGEVY TcHVEHPSLK SPITVEWRAQ 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.322 176.300 0.036 0.000 2.045 2 D CA 0.000 54.019 54.000 0.031 0.000 0.868 2 D CB 0.000 40.827 40.800 0.046 0.000 0.688 3 S N 0.182 115.903 115.700 0.035 0.000 2.420 3 S HA -0.148 4.327 4.470 0.008 0.000 0.237 3 S C 1.352 175.968 174.600 0.028 0.000 1.023 3 S CA 0.962 59.187 58.200 0.042 0.000 0.991 3 S CB -0.144 63.077 63.200 0.036 0.000 0.792 3 S HN 0.237 nan 8.310 nan 0.000 0.488 4 E N 1.246 121.451 120.200 0.007 0.000 2.382 4 E HA 0.072 4.427 4.350 0.008 0.000 0.190 4 E C 0.087 176.655 176.600 -0.052 0.000 1.125 4 E CA 0.070 56.462 56.400 -0.013 0.000 0.929 4 E CB -0.108 29.582 29.700 -0.018 0.000 1.053 4 E HN 0.455 nan 8.360 nan 0.000 0.475 5 R N 0.382 120.834 120.500 -0.081 0.000 2.265 5 R HA 0.218 4.563 4.340 0.008 0.000 0.314 5 R C -0.203 175.832 176.300 -0.442 0.000 1.053 5 R CA -0.354 55.588 56.100 -0.262 0.000 0.931 5 R CB 0.694 30.864 30.300 -0.217 0.000 1.024 5 R HN 0.044 nan 8.270 nan 0.000 0.457 6 H N 2.425 121.108 119.070 -0.645 0.000 2.469 6 H HA 0.415 4.977 4.556 0.009 0.000 0.342 6 H C -1.299 173.578 175.328 -0.752 0.000 1.115 6 H CA -0.466 55.268 56.048 -0.523 0.000 1.204 6 H CB 0.644 30.259 29.762 -0.244 0.000 1.492 6 H HN 0.320 nan 8.280 nan 0.000 0.499 7 F N 3.476 123.155 119.950 -0.451 0.000 2.563 7 F HA 0.624 5.157 4.527 0.009 0.000 0.316 7 F C -0.718 174.864 175.800 -0.363 0.000 1.076 7 F CA -0.958 56.868 58.000 -0.291 0.000 0.921 7 F CB 1.909 40.862 39.000 -0.079 0.000 1.209 7 F HN 0.411 nan 8.300 nan 0.000 0.462 8 V N 2.368 122.248 119.914 -0.058 0.000 3.225 8 V HA 0.840 4.965 4.120 0.008 0.000 0.293 8 V C -1.801 174.324 176.094 0.052 0.000 1.405 8 V CA -0.752 61.543 62.300 -0.008 0.000 1.038 8 V CB 2.466 34.295 31.823 0.009 0.000 1.123 8 V HN 0.789 nan 8.190 nan 0.000 0.447 9 V N 2.387 122.387 119.914 0.143 0.000 3.074 9 V HA 0.810 4.935 4.120 0.008 0.000 0.314 9 V C -1.005 175.192 176.094 0.172 0.000 1.117 9 V CA -0.623 61.816 62.300 0.230 0.000 1.014 9 V CB 1.968 33.969 31.823 0.296 0.000 1.057 9 V HN 0.974 nan 8.190 nan 0.000 0.438 10 Q N 1.483 121.395 119.800 0.186 0.000 2.315 10 Q HA 0.568 4.912 4.340 0.008 0.000 0.273 10 Q C -2.046 174.029 176.000 0.124 0.000 1.053 10 Q CA -0.370 55.508 55.803 0.124 0.000 0.817 10 Q CB 3.222 32.007 28.738 0.078 0.000 1.326 10 Q HN 0.822 nan 8.270 nan 0.000 0.423 11 F N 2.394 122.289 119.950 -0.092 0.000 2.445 11 F HA 0.349 4.879 4.527 0.006 0.000 0.348 11 F C -1.013 174.659 175.800 -0.214 0.000 1.125 11 F CA -0.274 57.587 58.000 -0.232 0.000 0.983 11 F CB 1.284 40.142 39.000 -0.237 0.000 1.198 11 F HN 0.389 nan 8.300 nan 0.000 0.436 12 Q N 8.625 127.945 119.800 -0.801 0.000 2.401 12 Q HA 0.360 4.705 4.340 0.008 0.000 0.260 12 Q C -2.665 172.705 176.000 -1.049 0.000 1.034 12 Q CA -2.046 53.291 55.803 -0.775 0.000 0.737 12 Q CB 2.242 30.782 28.738 -0.329 0.000 1.227 12 Q HN 0.381 nan 8.270 nan 0.000 0.488 13 P HA 0.383 nan 4.420 nan 0.000 0.292 13 P C -1.112 175.688 177.300 -0.835 0.000 1.283 13 P CA -0.441 62.199 63.100 -0.768 0.000 0.835 13 P CB 0.886 32.337 31.700 -0.414 0.000 1.017 14 F N 0.974 120.789 119.950 -0.224 0.000 2.557 14 F HA 0.286 4.817 4.527 0.007 0.000 0.316 14 F C -0.211 175.428 175.800 -0.269 0.000 1.141 14 F CA -0.483 57.315 58.000 -0.337 0.000 0.922 14 F CB 1.404 40.103 39.000 -0.501 0.000 1.194 14 F HN 0.206 nan 8.300 nan 0.000 0.443 15 c N 3.554 122.056 118.600 -0.164 0.000 2.264 15 c HA 0.474 5.049 4.570 0.008 0.000 0.322 15 c C -0.743 172.984 174.090 -0.606 0.000 1.210 15 c CA -1.026 55.130 56.329 -0.289 0.000 1.539 15 c CB -0.970 41.395 42.510 -0.242 0.000 2.167 15 c HN 0.575 nan 8.230 nan 0.000 0.463 16 Y N 2.712 122.840 120.300 -0.286 0.000 2.367 16 Y HA 0.519 5.073 4.550 0.007 0.000 0.342 16 Y C 0.134 175.844 175.900 -0.315 0.000 0.979 16 Y CA -0.316 57.673 58.100 -0.184 0.000 1.161 16 Y CB 0.262 38.683 38.460 -0.066 0.000 1.155 16 Y HN 0.538 nan 8.280 nan 0.000 0.503 17 F N 1.334 121.417 119.950 0.222 0.000 2.443 17 F HA 0.618 5.151 4.527 0.010 0.000 0.335 17 F C 0.231 176.085 175.800 0.091 0.000 1.104 17 F CA -0.713 57.349 58.000 0.104 0.000 1.013 17 F CB 1.821 40.873 39.000 0.087 0.000 1.136 17 F HN 0.221 nan 8.300 nan 0.000 0.470 18 T N 2.157 116.833 114.554 0.202 0.000 2.921 18 T HA 0.260 4.615 4.350 0.008 0.000 0.297 18 T C -0.698 174.047 174.700 0.075 0.000 1.013 18 T CA -0.993 61.181 62.100 0.124 0.000 0.990 18 T CB 1.214 70.129 68.868 0.078 0.000 1.023 18 T HN 0.621 nan 8.240 nan 0.000 0.447 19 N N 2.319 121.059 118.700 0.067 0.000 2.642 19 N HA -0.170 4.575 4.740 0.008 0.000 0.269 19 N C 0.827 176.344 175.510 0.011 0.000 1.073 19 N CA 2.127 55.201 53.050 0.040 0.000 0.748 19 N CB -1.191 37.312 38.487 0.027 0.000 0.894 19 N HN 1.422 nan 8.380 nan 0.000 0.548 20 G N 0.936 109.739 108.800 0.006 0.000 2.556 20 G HA2 -0.350 3.615 3.960 0.008 0.000 0.283 20 G HA3 -0.350 3.615 3.960 0.008 0.000 0.283 20 G C 0.665 175.357 174.900 -0.346 0.000 1.177 20 G CA 1.389 46.413 45.100 -0.127 0.000 0.978 20 G HN 1.548 nan 8.290 nan 0.000 0.554 21 T N -2.504 111.866 114.554 -0.307 0.000 3.174 21 T HA 0.474 4.829 4.350 0.008 0.000 0.269 21 T C 1.554 176.232 174.700 -0.037 0.000 1.017 21 T CA 1.095 63.086 62.100 -0.182 0.000 0.899 21 T CB 1.118 69.865 68.868 -0.201 0.000 1.077 21 T HN 0.483 nan 8.240 nan 0.000 0.552 22 Q N 1.808 121.590 119.800 -0.029 0.000 2.181 22 Q HA 0.078 4.423 4.340 0.008 0.000 0.205 22 Q C 1.014 177.023 176.000 0.015 0.000 0.980 22 Q CA 1.174 56.976 55.803 -0.001 0.000 0.862 22 Q CB 0.034 28.774 28.738 0.003 0.000 0.905 22 Q HN 0.641 nan 8.270 nan 0.000 0.429 23 R N -0.112 120.403 120.500 0.025 0.000 2.514 23 R HA 0.508 4.853 4.340 0.008 0.000 0.296 23 R C -1.555 174.770 176.300 0.041 0.000 1.012 23 R CA -0.271 55.848 56.100 0.031 0.000 0.897 23 R CB 0.736 31.052 30.300 0.027 0.000 1.184 23 R HN 0.060 nan 8.270 nan 0.000 0.440 24 I N 3.650 124.234 120.570 0.024 0.000 2.582 24 I HA 0.454 4.629 4.170 0.008 0.000 0.292 24 I C -0.572 175.553 176.117 0.013 0.000 1.066 24 I CA -0.995 60.289 61.300 -0.027 0.000 1.053 24 I CB 2.372 40.342 38.000 -0.050 0.000 1.241 24 I HN 0.517 nan 8.210 nan 0.000 0.421 25 R N 4.907 125.429 120.500 0.037 0.000 2.439 25 R HA 0.380 4.724 4.340 0.008 0.000 0.310 25 R C -1.904 174.536 176.300 0.232 0.000 0.955 25 R CA -0.592 55.584 56.100 0.125 0.000 0.853 25 R CB 1.470 31.836 30.300 0.110 0.000 1.171 25 R HN 0.547 nan 8.270 nan 0.000 0.449 26 Y N 4.885 125.238 120.300 0.087 0.000 2.331 26 Y HA 0.442 4.998 4.550 0.009 0.000 0.338 26 Y C -1.341 174.684 175.900 0.208 0.000 0.976 26 Y CA -0.689 57.489 58.100 0.130 0.000 1.137 26 Y CB 1.276 39.838 38.460 0.170 0.000 1.172 26 Y HN 0.253 nan 8.280 nan 0.000 0.478 27 V N 5.517 125.399 119.914 -0.052 0.000 2.588 27 V HA 0.503 4.627 4.120 0.008 0.000 0.304 27 V C -0.466 175.515 176.094 -0.188 0.000 1.042 27 V CA -0.731 61.525 62.300 -0.073 0.000 0.877 27 V CB 2.087 33.987 31.823 0.129 0.000 0.996 27 V HN 0.793 nan 8.190 nan 0.000 0.425 28 T N 5.262 119.735 114.554 -0.135 0.000 2.809 28 T HA 0.531 4.885 4.350 0.008 0.000 0.284 28 T C -0.426 174.290 174.700 0.027 0.000 0.992 28 T CA -0.572 61.441 62.100 -0.145 0.000 0.957 28 T CB 0.792 69.660 68.868 0.000 0.000 0.942 28 T HN 0.599 nan 8.240 nan 0.000 0.439 29 R N 2.622 123.034 120.500 -0.146 0.000 2.387 29 R HA 0.466 4.811 4.340 0.008 0.000 0.314 29 R C -1.320 174.874 176.300 -0.176 0.000 0.958 29 R CA -0.803 55.275 56.100 -0.038 0.000 0.846 29 R CB 1.478 31.792 30.300 0.024 0.000 1.147 29 R HN 0.509 nan 8.270 nan 0.000 0.447 30 Y N 3.105 123.333 120.300 -0.120 0.000 2.335 30 Y HA 0.448 5.007 4.550 0.014 0.000 0.339 30 Y C 0.256 175.874 175.900 -0.469 0.000 0.987 30 Y CA -0.609 57.350 58.100 -0.235 0.000 1.140 30 Y CB 1.129 39.309 38.460 -0.468 0.000 1.173 30 Y HN 0.351 nan 8.280 nan 0.000 0.486 31 I N 3.720 124.298 120.570 0.013 0.000 2.545 31 I HA 0.248 4.423 4.170 0.008 0.000 0.292 31 I C -1.414 174.990 176.117 0.479 0.000 1.040 31 I CA -1.206 60.209 61.300 0.192 0.000 1.068 31 I CB 2.080 40.155 38.000 0.125 0.000 1.251 31 I HN 0.433 nan 8.210 nan 0.000 0.424 32 Y N 7.315 127.880 120.300 0.441 0.000 2.334 32 Y HA 0.442 4.999 4.550 0.011 0.000 0.336 32 Y C 0.408 176.437 175.900 0.215 0.000 0.960 32 Y CA -0.381 57.912 58.100 0.321 0.000 1.164 32 Y CB 0.302 38.899 38.460 0.229 0.000 1.155 32 Y HN 0.748 nan 8.280 nan 0.000 0.478 33 N N 2.411 120.925 118.700 -0.310 0.000 1.220 33 N HA -0.325 4.420 4.740 0.008 0.000 0.114 33 N C 0.177 175.666 175.510 -0.034 0.000 0.835 33 N CA 1.723 54.617 53.050 -0.261 0.000 0.863 33 N CB -0.553 37.706 38.487 -0.381 0.000 0.992 33 N HN 0.860 nan 8.380 nan 0.000 0.632 34 R N 1.351 121.851 120.500 -0.001 0.000 2.702 34 R HA 0.346 4.690 4.340 0.008 0.000 0.314 34 R C -0.100 176.251 176.300 0.085 0.000 1.152 34 R CA 0.060 56.188 56.100 0.048 0.000 1.097 34 R CB 0.035 30.353 30.300 0.030 0.000 1.343 34 R HN 0.454 nan 8.270 nan 0.000 0.575 35 E N 1.792 122.077 120.200 0.141 0.000 2.129 35 E HA 0.059 4.413 4.350 0.008 0.000 0.268 35 E C -1.182 175.560 176.600 0.238 0.000 0.900 35 E CA -0.651 55.860 56.400 0.185 0.000 0.755 35 E CB 1.166 31.004 29.700 0.230 0.000 1.117 35 E HN 0.395 nan 8.360 nan 0.000 0.410 36 E N 4.633 124.922 120.200 0.149 0.000 2.217 36 E HA -0.027 4.327 4.350 0.008 0.000 0.279 36 E C -0.336 176.342 176.600 0.129 0.000 1.068 36 E CA -0.103 56.348 56.400 0.084 0.000 0.882 36 E CB 0.362 30.089 29.700 0.045 0.000 1.039 36 E HN 0.667 nan 8.360 nan 0.000 0.418 37 Y N 3.563 123.952 120.300 0.148 0.000 2.430 37 Y HA 0.372 4.925 4.550 0.005 0.000 0.248 37 Y C -0.569 175.375 175.900 0.073 0.000 1.108 37 Y CA -0.735 57.426 58.100 0.102 0.000 1.264 37 Y CB 0.546 39.062 38.460 0.094 0.000 1.172 37 Y HN 0.347 nan 8.280 nan 0.000 0.520 38 L N 1.303 122.398 121.223 -0.213 0.000 2.466 38 L HA 0.653 4.997 4.340 0.008 0.000 0.258 38 L C -1.278 175.628 176.870 0.059 0.000 0.973 38 L CA -1.240 53.552 54.840 -0.080 0.000 0.826 38 L CB 2.371 44.272 42.059 -0.263 0.000 1.372 38 L HN 0.225 nan 8.230 nan 0.000 0.409 39 R N 3.490 124.085 120.500 0.158 0.000 2.566 39 R HA 0.443 4.788 4.340 0.008 0.000 0.271 39 R C -2.285 174.115 176.300 0.167 0.000 1.071 39 R CA -0.568 55.647 56.100 0.192 0.000 0.915 39 R CB 1.490 31.829 30.300 0.066 0.000 1.228 39 R HN 0.610 nan 8.270 nan 0.000 0.449 40 F N 3.648 123.574 119.950 -0.041 0.000 2.458 40 F HA 0.464 4.994 4.527 0.005 0.000 0.336 40 F C -1.071 174.604 175.800 -0.209 0.000 1.114 40 F CA -0.501 57.300 58.000 -0.332 0.000 0.987 40 F CB 1.539 40.084 39.000 -0.757 0.000 1.130 40 F HN 0.455 nan 8.300 nan 0.000 0.458 41 D N 3.324 123.053 120.400 -1.118 0.000 2.686 41 D HA 0.144 4.789 4.640 0.008 0.000 0.249 41 D C 0.592 176.338 176.300 -0.923 0.000 1.260 41 D CA -0.045 53.533 54.000 -0.704 0.000 0.910 41 D CB 2.130 42.715 40.800 -0.357 0.000 1.323 41 D HN 0.624 nan 8.370 nan 0.000 0.561 42 S N 2.839 118.235 115.700 -0.506 0.000 2.402 42 S HA -0.212 4.263 4.470 0.008 0.000 0.233 42 S C 1.166 175.682 174.600 -0.140 0.000 1.030 42 S CA 1.050 59.152 58.200 -0.164 0.000 1.003 42 S CB 0.008 63.331 63.200 0.205 0.000 0.813 42 S HN 0.433 nan 8.310 nan 0.000 0.477 43 D N 1.290 121.606 120.400 -0.140 0.000 2.144 43 D HA -0.003 4.642 4.640 0.008 0.000 0.199 43 D C 2.034 178.261 176.300 -0.122 0.000 0.984 43 D CA 0.918 54.859 54.000 -0.098 0.000 0.834 43 D CB -0.400 40.346 40.800 -0.090 0.000 0.955 43 D HN 0.375 nan 8.370 nan 0.000 0.465 44 V N -0.575 119.220 119.914 -0.198 0.000 2.407 44 V HA 0.072 4.196 4.120 0.008 0.000 0.245 44 V C 2.007 178.008 176.094 -0.155 0.000 1.041 44 V CA 1.518 63.715 62.300 -0.173 0.000 1.040 44 V CB -0.387 31.310 31.823 -0.209 0.000 0.671 44 V HN 0.427 nan 8.190 nan 0.000 0.455 45 G N 0.685 109.336 108.800 -0.248 0.000 2.176 45 G HA2 -0.215 3.750 3.960 0.008 0.000 0.232 45 G HA3 -0.215 3.750 3.960 0.008 0.000 0.232 45 G C 0.139 175.057 174.900 0.030 0.000 0.986 45 G CA 0.417 45.467 45.100 -0.084 0.000 0.643 45 G HN 0.742 nan 8.290 nan 0.000 0.522 46 E N -1.371 118.768 120.200 -0.101 0.000 2.449 46 E HA 0.615 4.970 4.350 0.008 0.000 0.278 46 E C -1.170 175.475 176.600 0.075 0.000 1.059 46 E CA -1.352 55.137 56.400 0.149 0.000 0.854 46 E CB 0.684 30.483 29.700 0.165 0.000 1.465 46 E HN 0.135 nan 8.360 nan 0.000 0.462 47 Y N 0.366 120.842 120.300 0.293 0.000 2.309 47 Y HA 0.414 4.967 4.550 0.006 0.000 0.327 47 Y C 0.358 176.314 175.900 0.092 0.000 1.172 47 Y CA -0.154 58.083 58.100 0.229 0.000 1.280 47 Y CB 0.976 39.589 38.460 0.255 0.000 1.234 47 Y HN 0.154 nan 8.280 nan 0.000 0.512 48 R N 1.617 122.235 120.500 0.196 0.000 2.621 48 R HA 0.590 4.935 4.340 0.008 0.000 0.284 48 R C -0.987 175.367 176.300 0.091 0.000 0.998 48 R CA -1.252 54.911 56.100 0.106 0.000 0.895 48 R CB 1.828 32.153 30.300 0.042 0.000 1.195 48 R HN 0.751 nan 8.270 nan 0.000 0.450 49 A N 2.096 124.960 122.820 0.074 0.000 2.450 49 A HA 0.278 4.603 4.320 0.008 0.000 0.255 49 A C 1.021 178.646 177.584 0.068 0.000 1.096 49 A CA -0.313 51.768 52.037 0.073 0.000 0.778 49 A CB 0.452 19.491 19.000 0.064 0.000 1.031 49 A HN 0.494 nan 8.150 nan 0.000 0.494 50 V N 2.110 122.074 119.914 0.083 0.000 2.825 50 V HA 0.051 4.176 4.120 0.008 0.000 0.246 50 V C 1.405 177.546 176.094 0.078 0.000 1.068 50 V CA 1.961 64.302 62.300 0.068 0.000 1.088 50 V CB -0.598 31.263 31.823 0.064 0.000 0.733 50 V HN 1.071 nan 8.190 nan 0.000 0.468 51 T N -3.603 111.017 114.554 0.110 0.000 2.831 51 T HA 0.428 4.783 4.350 0.008 0.000 0.287 51 T C 0.629 175.379 174.700 0.083 0.000 1.070 51 T CA -0.102 62.056 62.100 0.098 0.000 1.010 51 T CB 2.250 71.193 68.868 0.125 0.000 1.264 51 T HN -0.050 nan 8.240 nan 0.000 0.532 52 E N 0.030 120.264 120.200 0.057 0.000 2.118 52 E HA -0.062 4.293 4.350 0.008 0.000 0.195 52 E C 1.829 178.436 176.600 0.012 0.000 0.992 52 E CA 1.288 57.706 56.400 0.030 0.000 0.804 52 E CB -0.705 29.006 29.700 0.018 0.000 0.741 52 E HN 0.622 nan 8.360 nan 0.000 0.458 53 L N -0.591 120.640 121.223 0.013 0.000 2.129 53 L HA -0.149 4.195 4.340 0.008 0.000 0.212 53 L C 2.023 178.838 176.870 -0.091 0.000 1.087 53 L CA 1.546 56.340 54.840 -0.075 0.000 0.757 53 L CB -0.492 41.515 42.059 -0.087 0.000 0.896 53 L HN 0.364 nan 8.230 nan 0.000 0.434 54 G N -1.744 107.107 108.800 0.085 0.000 2.880 54 G HA2 -0.129 3.836 3.960 0.008 0.000 0.209 54 G HA3 -0.129 3.836 3.960 0.008 0.000 0.209 54 G C 1.446 176.374 174.900 0.046 0.000 1.157 54 G CA -0.205 44.988 45.100 0.156 0.000 0.779 54 G HN 0.171 nan 8.290 nan 0.000 0.539 55 R N 1.200 121.712 120.500 0.021 0.000 2.113 55 R HA -0.082 4.263 4.340 0.008 0.000 0.244 55 R C -0.038 176.264 176.300 0.003 0.000 1.142 55 R CA 1.765 57.872 56.100 0.013 0.000 0.953 55 R CB -1.244 29.058 30.300 0.003 0.000 0.860 55 R HN 0.315 nan 8.270 nan 0.000 0.438 56 P HA -0.052 nan 4.420 nan 0.000 0.222 56 P C 0.107 177.413 177.300 0.010 0.000 1.147 56 P CA 1.161 64.247 63.100 -0.023 0.000 0.790 56 P CB 0.153 31.814 31.700 -0.065 0.000 0.780 57 D N -1.069 119.334 120.400 0.005 0.000 2.259 57 D HA 0.051 4.696 4.640 0.008 0.000 0.216 57 D C 2.038 178.383 176.300 0.076 0.000 0.961 57 D CA 0.904 54.929 54.000 0.043 0.000 0.878 57 D CB -0.716 39.945 40.800 -0.231 0.000 1.009 57 D HN -0.054 nan 8.370 nan 0.000 0.490 58 A N 1.646 124.469 122.820 0.006 0.000 1.906 58 A HA -0.343 3.982 4.320 0.008 0.000 0.222 58 A C 2.103 179.754 177.584 0.113 0.000 1.282 58 A CA 2.449 54.520 52.037 0.057 0.000 0.675 58 A CB -0.904 18.136 19.000 0.066 0.000 0.838 58 A HN 0.326 nan 8.150 nan 0.000 0.469 59 E N -2.187 118.076 120.200 0.105 0.000 2.051 59 E HA -0.229 4.126 4.350 0.008 0.000 0.192 59 E C 1.956 178.609 176.600 0.088 0.000 0.991 59 E CA 1.409 57.863 56.400 0.091 0.000 0.799 59 E CB -0.330 29.415 29.700 0.075 0.000 0.748 59 E HN 0.712 nan 8.360 nan 0.000 0.449 60 Y N -0.090 120.211 120.300 0.001 0.000 2.128 60 Y HA -0.294 4.257 4.550 0.001 0.000 0.284 60 Y C 1.874 177.650 175.900 -0.206 0.000 1.154 60 Y CA 1.966 60.018 58.100 -0.080 0.000 1.149 60 Y CB -0.413 38.025 38.460 -0.037 0.000 0.976 60 Y HN 0.156 nan 8.280 nan 0.000 0.505 61 Y N 0.387 120.542 120.300 -0.242 0.000 2.181 61 Y HA -0.245 4.308 4.550 0.005 0.000 0.288 61 Y C 2.449 178.136 175.900 -0.355 0.000 1.146 61 Y CA 1.803 59.622 58.100 -0.468 0.000 1.164 61 Y CB -0.771 37.262 38.460 -0.712 0.000 0.982 61 Y HN 0.200 nan 8.280 nan 0.000 0.515 62 N N -0.077 118.653 118.700 0.050 0.000 2.309 62 N HA -0.142 4.603 4.740 0.008 0.000 0.182 62 N C 1.818 177.322 175.510 -0.010 0.000 1.018 62 N CA 0.994 54.138 53.050 0.157 0.000 0.876 62 N CB -0.166 38.437 38.487 0.193 0.000 0.972 62 N HN 0.375 nan 8.380 nan 0.000 0.434 63 K N 0.084 120.390 120.400 -0.157 0.000 2.137 63 K HA 0.006 4.330 4.320 0.008 0.000 0.202 63 K C 0.534 176.928 176.600 -0.344 0.000 1.052 63 K CA 0.595 56.759 56.287 -0.206 0.000 0.961 63 K CB 0.355 32.731 32.500 -0.206 0.000 0.741 63 K HN 0.076 nan 8.250 nan 0.000 0.452 68 L N 0.578 121.936 121.223 0.226 0.000 1.951 68 L HA -0.317 4.027 4.340 0.008 0.000 0.222 68 L C 2.005 178.959 176.870 0.140 0.000 1.078 68 L CA 2.439 57.422 54.840 0.238 0.000 0.778 68 L CB 0.023 42.191 42.059 0.181 0.000 0.893 68 L HN 0.243 nan 8.230 nan 0.000 0.436 69 E N -0.325 119.933 120.200 0.097 0.000 2.058 69 E HA -0.234 4.121 4.350 0.008 0.000 0.194 69 E C 2.129 178.758 176.600 0.048 0.000 0.997 69 E CA 1.396 57.837 56.400 0.067 0.000 0.801 69 E CB -0.183 29.545 29.700 0.047 0.000 0.746 69 E HN 0.340 nan 8.360 nan 0.000 0.450 70 R N -0.295 120.239 120.500 0.057 0.000 2.105 70 R HA -0.064 4.281 4.340 0.008 0.000 0.239 70 R C 2.350 178.658 176.300 0.013 0.000 1.135 70 R CA 1.796 57.919 56.100 0.039 0.000 0.967 70 R CB -0.544 29.791 30.300 0.059 0.000 0.861 70 R HN 0.135 nan 8.270 nan 0.000 0.442 71 T N 0.160 114.711 114.554 -0.005 0.000 2.812 71 T HA -0.035 4.319 4.350 0.008 0.000 0.264 71 T C 1.704 176.253 174.700 -0.251 0.000 1.042 71 T CA 0.955 62.959 62.100 -0.160 0.000 1.140 71 T CB -0.062 68.578 68.868 -0.381 0.000 0.870 71 T HN 0.229 nan 8.240 nan 0.000 0.445 72 R N 1.136 121.538 120.500 -0.163 0.000 2.081 72 R HA 0.030 4.375 4.340 0.008 0.000 0.235 72 R C 2.748 179.086 176.300 0.063 0.000 1.131 72 R CA 1.311 57.453 56.100 0.071 0.000 0.960 72 R CB -0.444 29.952 30.300 0.160 0.000 0.856 72 R HN 0.337 nan 8.270 nan 0.000 0.436 73 A N 1.192 124.021 122.820 0.015 0.000 2.070 73 A HA -0.164 4.161 4.320 0.008 0.000 0.220 73 A C 1.692 179.240 177.584 -0.059 0.000 1.159 73 A CA 1.162 53.197 52.037 -0.004 0.000 0.656 73 A CB -0.271 18.728 19.000 -0.002 0.000 0.800 73 A HN 0.336 nan 8.150 nan 0.000 0.453 74 E N -0.554 119.578 120.200 -0.114 0.000 2.338 74 E HA -0.133 4.222 4.350 0.008 0.000 0.197 74 E C 1.772 178.108 176.600 -0.441 0.000 1.007 74 E CA 0.652 56.899 56.400 -0.256 0.000 0.849 74 E CB -0.262 29.275 29.700 -0.272 0.000 0.774 74 E HN 0.716 nan 8.360 nan 0.000 0.506 75 L N 0.889 121.900 121.223 -0.353 0.000 2.127 75 L HA -0.224 4.121 4.340 0.008 0.000 0.211 75 L C 1.519 178.328 176.870 -0.102 0.000 1.089 75 L CA 1.495 56.181 54.840 -0.258 0.000 0.757 75 L CB 0.118 42.172 42.059 -0.010 0.000 0.899 75 L HN 0.037 nan 8.230 nan 0.000 0.434 76 D N -1.374 118.994 120.400 -0.052 0.000 2.414 76 D HA -0.070 4.574 4.640 0.008 0.000 0.237 76 D C 2.113 178.440 176.300 0.045 0.000 0.975 76 D CA 1.733 55.746 54.000 0.022 0.000 0.917 76 D CB -0.035 40.781 40.800 0.027 0.000 1.061 76 D HN 0.424 nan 8.370 nan 0.000 0.480 77 T N -1.319 113.223 114.554 -0.019 0.000 3.072 77 T HA 0.023 4.378 4.350 0.008 0.000 0.266 77 T C 1.804 176.480 174.700 -0.040 0.000 1.127 77 T CA 0.674 62.744 62.100 -0.051 0.000 1.107 77 T CB 0.104 68.916 68.868 -0.094 0.000 0.910 77 T HN -0.085 nan 8.240 nan 0.000 0.513 78 V N -0.588 119.318 119.914 -0.013 0.000 3.134 78 V HA 0.102 4.226 4.120 0.008 0.000 0.222 78 V C 2.811 178.992 176.094 0.145 0.000 1.247 78 V CA 0.289 62.615 62.300 0.044 0.000 1.281 78 V CB -0.340 31.446 31.823 -0.061 0.000 1.169 78 V HN 0.504 nan 8.190 nan 0.000 0.512 79 c N 0.656 119.280 118.600 0.040 0.000 2.491 79 c HA -0.143 4.432 4.570 0.008 0.000 0.283 79 c C 2.834 177.208 174.090 0.474 0.000 1.238 79 c CA 1.875 58.346 56.329 0.237 0.000 1.735 79 c CB -1.017 41.474 42.510 -0.032 0.000 2.080 79 c HN 0.576 nan 8.230 nan 0.000 0.463 80 R N -0.543 120.152 120.500 0.325 0.000 2.091 80 R HA -0.197 4.148 4.340 0.008 0.000 0.238 80 R C 2.304 178.742 176.300 0.229 0.000 1.136 80 R CA 2.020 58.292 56.100 0.287 0.000 0.959 80 R CB -0.690 29.711 30.300 0.169 0.000 0.856 80 R HN 0.705 nan 8.270 nan 0.000 0.437 81 Y N 1.556 121.922 120.300 0.110 0.000 2.128 81 Y HA -0.237 4.318 4.550 0.008 0.000 0.284 81 Y C 1.813 177.765 175.900 0.087 0.000 1.154 81 Y CA 2.112 60.258 58.100 0.077 0.000 1.149 81 Y CB -0.332 38.155 38.460 0.045 0.000 0.976 81 Y HN 0.165 nan 8.280 nan 0.000 0.505 82 N N -0.497 118.301 118.700 0.164 0.000 2.166 82 N HA -0.229 4.515 4.740 0.008 0.000 0.186 82 N C 1.422 176.904 175.510 -0.047 0.000 1.019 82 N CA 1.366 54.444 53.050 0.046 0.000 0.856 82 N CB -0.947 37.656 38.487 0.193 0.000 0.993 82 N HN 0.531 nan 8.380 nan 0.000 0.426 83 Y N 2.806 123.016 120.300 -0.149 0.000 2.751 83 Y HA -0.112 4.443 4.550 0.008 0.000 0.310 83 Y C 1.019 176.772 175.900 -0.246 0.000 1.176 83 Y CA 0.403 58.300 58.100 -0.338 0.000 1.360 83 Y CB -0.293 37.767 38.460 -0.667 0.000 0.999 83 Y HN -0.027 nan 8.280 nan 0.000 0.532 84 E N -0.787 119.237 120.200 -0.293 0.000 2.691 84 E HA -0.382 3.973 4.350 0.008 0.000 0.273 84 E C 1.786 178.235 176.600 -0.252 0.000 1.258 84 E CA 2.170 58.364 56.400 -0.343 0.000 1.072 84 E CB -1.042 28.248 29.700 -0.683 0.000 0.873 84 E HN 0.720 nan 8.360 nan 0.000 0.400 85 T N -3.995 110.419 114.554 -0.233 0.000 2.989 85 T HA 0.119 4.474 4.350 0.008 0.000 0.250 85 T C 1.480 176.081 174.700 -0.166 0.000 0.981 85 T CA -0.070 61.934 62.100 -0.160 0.000 0.980 85 T CB 0.370 69.176 68.868 -0.103 0.000 1.133 85 T HN -0.109 nan 8.240 nan 0.000 0.489 86 E N 1.728 121.788 120.200 -0.233 0.000 2.051 86 E HA 0.063 4.418 4.350 0.008 0.000 0.189 86 E C 2.473 178.897 176.600 -0.293 0.000 0.979 86 E CA 0.745 56.970 56.400 -0.291 0.000 0.803 86 E CB -0.765 28.626 29.700 -0.516 0.000 0.761 86 E HN 0.340 nan 8.360 nan 0.000 0.451 87 V N 2.635 122.354 119.914 -0.325 0.000 2.278 87 V HA -0.207 3.917 4.120 0.008 0.000 0.251 87 V C -0.564 175.450 176.094 -0.132 0.000 1.062 87 V CA 2.323 64.495 62.300 -0.213 0.000 1.038 87 V CB -1.587 30.156 31.823 -0.134 0.000 0.646 87 V HN 0.253 nan 8.190 nan 0.000 0.447 88 P HA 0.017 nan 4.420 nan 0.000 0.255 88 P C 0.921 178.161 177.300 -0.100 0.000 1.248 88 P CA 1.517 64.560 63.100 -0.095 0.000 0.807 88 P CB 0.288 31.935 31.700 -0.089 0.000 1.150 89 T N -4.311 110.173 114.554 -0.118 0.000 3.426 89 T HA 0.128 4.483 4.350 0.008 0.000 0.195 89 T C 1.971 176.604 174.700 -0.113 0.000 0.963 89 T CA 0.498 62.515 62.100 -0.137 0.000 1.154 89 T CB -0.864 67.898 68.868 -0.177 0.000 1.377 89 T HN -0.195 nan 8.240 nan 0.000 0.342 90 S N 2.292 117.944 115.700 -0.080 0.000 2.359 90 S HA 0.018 4.493 4.470 0.008 0.000 0.223 90 S C 1.918 176.609 174.600 0.152 0.000 1.039 90 S CA 1.662 59.918 58.200 0.093 0.000 1.042 90 S CB -0.874 62.455 63.200 0.215 0.000 0.915 90 S HN 0.427 nan 8.310 nan 0.000 0.439 91 L N 0.497 121.732 121.223 0.020 0.000 2.622 91 L HA 0.136 4.481 4.340 0.008 0.000 0.233 91 L C 2.247 179.141 176.870 0.040 0.000 1.156 91 L CA 0.528 55.379 54.840 0.017 0.000 0.866 91 L CB -0.237 41.747 42.059 -0.125 0.000 0.980 91 L HN 0.149 nan 8.230 nan 0.000 0.448 92 R N 0.134 120.655 120.500 0.034 0.000 2.344 92 R HA 0.112 4.457 4.340 0.008 0.000 0.209 92 R C 1.084 177.424 176.300 0.066 0.000 0.886 92 R CA -0.245 55.872 56.100 0.028 0.000 1.040 92 R CB 0.340 30.628 30.300 -0.020 0.000 1.114 92 R HN 0.042 nan 8.270 nan 0.000 0.547 93 R N 1.201 121.760 120.500 0.099 0.000 2.484 93 R HA 0.116 4.461 4.340 0.008 0.000 0.293 93 R C -1.049 175.423 176.300 0.287 0.000 1.023 93 R CA 0.432 56.603 56.100 0.118 0.000 1.037 93 R CB 0.208 30.493 30.300 -0.025 0.000 0.951 93 R HN 0.151 nan 8.270 nan 0.000 0.418 94 L N 4.895 126.251 121.223 0.221 0.000 2.457 94 L HA 0.315 4.659 4.340 0.008 0.000 0.266 94 L C -0.892 176.123 176.870 0.241 0.000 0.979 94 L CA -0.589 54.415 54.840 0.273 0.000 0.857 94 L CB 1.910 44.076 42.059 0.179 0.000 1.213 94 L HN 0.577 nan 8.230 nan 0.000 0.418 95 E N 3.751 124.146 120.200 0.324 0.000 2.114 95 E HA 0.276 4.631 4.350 0.008 0.000 0.266 95 E C -0.769 175.940 176.600 0.182 0.000 0.896 95 E CA -0.532 56.001 56.400 0.222 0.000 0.750 95 E CB 1.939 31.776 29.700 0.227 0.000 1.121 95 E HN 0.490 nan 8.360 nan 0.000 0.413 96 Q N 3.639 123.507 119.800 0.114 0.000 2.337 96 Q HA 0.164 4.509 4.340 0.008 0.000 0.270 96 Q C -1.923 174.096 176.000 0.033 0.000 1.002 96 Q CA -1.350 54.482 55.803 0.050 0.000 0.888 96 Q CB 0.248 29.013 28.738 0.045 0.000 1.222 96 Q HN 0.228 nan 8.270 nan 0.000 0.400 97 P HA 0.053 nan 4.420 nan 0.000 0.278 97 P C -0.946 176.374 177.300 0.034 0.000 1.238 97 P CA -0.340 62.793 63.100 0.055 0.000 0.794 97 P CB 0.792 32.445 31.700 -0.078 0.000 0.955 98 N N 1.033 119.775 118.700 0.069 0.000 2.456 98 N HA 0.356 5.101 4.740 0.008 0.000 0.288 98 N C -0.736 174.797 175.510 0.039 0.000 1.059 98 N CA -0.440 52.636 53.050 0.043 0.000 0.946 98 N CB 1.401 39.917 38.487 0.048 0.000 1.150 98 N HN 0.139 nan 8.380 nan 0.000 0.479 99 V N 1.896 121.819 119.914 0.015 0.000 2.531 99 V HA 0.558 4.683 4.120 0.008 0.000 0.301 99 V C -0.099 176.008 176.094 0.022 0.000 1.034 99 V CA -0.860 61.442 62.300 0.004 0.000 0.865 99 V CB 1.689 33.486 31.823 -0.042 0.000 0.995 99 V HN 0.481 nan 8.190 nan 0.000 0.424 100 V N 2.862 122.801 119.914 0.041 0.000 2.971 100 V HA 0.733 4.858 4.120 0.008 0.000 0.309 100 V C -0.887 175.266 176.094 0.099 0.000 1.130 100 V CA -0.790 61.553 62.300 0.070 0.000 0.964 100 V CB 2.224 34.090 31.823 0.071 0.000 1.029 100 V HN 0.656 nan 8.190 nan 0.000 0.427 101 I N 3.251 123.910 120.570 0.149 0.000 2.441 101 I HA 0.777 4.952 4.170 0.008 0.000 0.295 101 I C 0.106 176.326 176.117 0.172 0.000 0.994 101 I CA -0.337 61.083 61.300 0.200 0.000 1.144 101 I CB 2.231 40.422 38.000 0.319 0.000 1.314 101 I HN 0.993 nan 8.210 nan 0.000 0.445 102 S N 5.838 121.595 115.700 0.094 0.000 2.549 102 S HA 0.700 5.175 4.470 0.008 0.000 0.280 102 S C -1.117 173.420 174.600 -0.104 0.000 1.109 102 S CA -0.826 57.397 58.200 0.039 0.000 0.905 102 S CB 2.200 65.428 63.200 0.046 0.000 1.081 102 S HN 0.438 nan 8.310 nan 0.000 0.477 103 L N 2.475 123.621 121.223 -0.129 0.000 2.282 103 L HA 0.562 4.907 4.340 0.008 0.000 0.288 103 L C 1.151 177.945 176.870 -0.126 0.000 1.033 103 L CA 0.289 54.978 54.840 -0.252 0.000 0.807 103 L CB 1.257 43.173 42.059 -0.238 0.000 1.209 103 L HN 0.923 nan 8.230 nan 0.000 0.423 104 S N 3.572 119.186 115.700 -0.142 0.000 2.359 104 S HA 0.013 4.488 4.470 0.008 0.000 0.224 104 S C 0.780 175.346 174.600 -0.057 0.000 1.035 104 S CA 1.225 59.375 58.200 -0.083 0.000 1.018 104 S CB -0.118 63.028 63.200 -0.090 0.000 0.876 104 S HN 0.608 nan 8.310 nan 0.000 0.448 105 R N 0.392 120.853 120.500 -0.065 0.000 2.856 105 R HA 0.453 4.798 4.340 0.008 0.000 0.258 105 R C -0.454 175.832 176.300 -0.023 0.000 1.066 105 R CA -0.528 55.549 56.100 -0.037 0.000 1.045 105 R CB 0.547 30.827 30.300 -0.034 0.000 1.178 105 R HN -0.005 nan 8.270 nan 0.000 0.499 106 T N 1.642 116.189 114.554 -0.012 0.000 2.928 106 T HA -0.053 4.302 4.350 0.008 0.000 0.305 106 T C 0.154 174.859 174.700 0.009 0.000 1.035 106 T CA 0.273 62.375 62.100 0.004 0.000 1.145 106 T CB 0.314 69.177 68.868 -0.008 0.000 0.963 106 T HN 0.412 nan 8.240 nan 0.000 0.545 107 E N 1.423 121.655 120.200 0.054 0.000 2.351 107 E HA 0.337 4.692 4.350 0.008 0.000 0.266 107 E C -0.608 176.017 176.600 0.042 0.000 1.031 107 E CA -0.498 55.956 56.400 0.089 0.000 0.911 107 E CB 0.217 30.032 29.700 0.192 0.000 0.986 107 E HN 0.693 nan 8.360 nan 0.000 0.446 108 A N 5.585 128.423 122.820 0.030 0.000 2.340 108 A HA 0.279 4.604 4.320 0.008 0.000 0.297 108 A C -0.829 176.842 177.584 0.146 0.000 1.195 108 A CA -0.756 51.261 52.037 -0.034 0.000 0.769 108 A CB 0.752 19.551 19.000 -0.336 0.000 1.163 108 A HN 0.652 nan 8.150 nan 0.000 0.472 109 L N 3.102 124.418 121.223 0.155 0.000 2.601 109 L HA 0.048 4.393 4.340 0.008 0.000 0.277 109 L C 0.596 177.622 176.870 0.260 0.000 1.219 109 L CA 1.456 56.407 54.840 0.185 0.000 0.915 109 L CB -0.527 41.609 42.059 0.129 0.000 1.160 109 L HN 0.852 nan 8.230 nan 0.000 0.494 110 N N 1.418 120.224 118.700 0.177 0.000 2.878 110 N HA -0.220 4.525 4.740 0.008 0.000 0.247 110 N C -0.680 174.797 175.510 -0.054 0.000 1.021 110 N CA 0.934 54.025 53.050 0.069 0.000 0.873 110 N CB -1.559 36.929 38.487 0.002 0.000 1.128 110 N HN 0.712 nan 8.380 nan 0.000 0.571 111 H N -0.154 118.931 119.070 0.025 0.000 2.492 111 H HA 0.373 4.934 4.556 0.008 0.000 0.345 111 H C 0.230 175.591 175.328 0.055 0.000 1.136 111 H CA -0.424 55.613 56.048 -0.019 0.000 1.202 111 H CB 0.710 30.453 29.762 -0.031 0.000 1.524 111 H HN 0.150 nan 8.280 nan 0.000 0.506 112 H N 1.728 120.828 119.070 0.049 0.000 3.038 112 H HA -0.002 4.559 4.556 0.008 0.000 0.338 112 H C 0.137 175.445 175.328 -0.034 0.000 1.041 112 H CA 0.553 56.593 56.048 -0.013 0.000 1.394 112 H CB 0.639 30.387 29.762 -0.024 0.000 1.357 112 H HN 0.624 nan 8.280 nan 0.000 0.600 113 N N -0.110 118.597 118.700 0.012 0.000 3.277 113 N HA 0.257 5.001 4.740 0.008 0.000 0.278 113 N C -1.759 173.628 175.510 -0.204 0.000 1.544 113 N CA -0.600 52.391 53.050 -0.098 0.000 0.869 113 N CB 2.217 40.617 38.487 -0.145 0.000 1.584 113 N HN 0.418 nan 8.380 nan 0.000 0.564 114 T N 1.114 115.518 114.554 -0.250 0.000 2.928 114 T HA 0.437 4.792 4.350 0.008 0.000 0.296 114 T C -1.018 173.450 174.700 -0.387 0.000 1.000 114 T CA -0.455 61.466 62.100 -0.299 0.000 0.989 114 T CB 0.850 69.604 68.868 -0.190 0.000 1.005 114 T HN 0.201 nan 8.240 nan 0.000 0.442 115 L N 3.069 123.975 121.223 -0.528 0.000 2.289 115 L HA 0.677 5.021 4.340 0.008 0.000 0.285 115 L C -0.563 176.188 176.870 -0.198 0.000 1.049 115 L CA -0.959 53.563 54.840 -0.529 0.000 0.804 115 L CB 1.482 43.010 42.059 -0.886 0.000 1.195 115 L HN 0.354 nan 8.230 nan 0.000 0.428 116 V N 2.525 122.443 119.914 0.007 0.000 2.409 116 V HA 0.218 4.343 4.120 0.008 0.000 0.291 116 V C -0.366 175.894 176.094 0.277 0.000 1.020 116 V CA -0.630 61.763 62.300 0.156 0.000 0.848 116 V CB 1.760 33.621 31.823 0.062 0.000 0.990 116 V HN 0.851 nan 8.190 nan 0.000 0.430 117 c N 5.046 123.866 118.600 0.367 0.000 2.239 117 c HA 0.590 5.165 4.570 0.008 0.000 0.325 117 c C 0.751 174.903 174.090 0.104 0.000 1.231 117 c CA -0.269 56.166 56.329 0.177 0.000 1.652 117 c CB -0.345 42.123 42.510 -0.070 0.000 2.284 117 c HN 0.891 nan 8.230 nan 0.000 0.499 118 S N 4.483 120.236 115.700 0.087 0.000 2.430 118 S HA 0.444 4.919 4.470 0.008 0.000 0.289 118 S C -0.315 174.332 174.600 0.078 0.000 1.143 118 S CA -0.415 57.836 58.200 0.086 0.000 1.067 118 S CB 0.963 64.210 63.200 0.079 0.000 0.964 118 S HN 0.657 nan 8.310 nan 0.000 0.485 119 V N 4.535 124.516 119.914 0.112 0.000 2.313 119 V HA 0.545 4.670 4.120 0.008 0.000 0.278 119 V C 0.410 176.687 176.094 0.306 0.000 1.017 119 V CA -0.642 61.745 62.300 0.145 0.000 0.823 119 V CB 0.875 32.739 31.823 0.067 0.000 1.010 119 V HN 0.979 nan 8.190 nan 0.000 0.443 120 T N -0.234 114.467 114.554 0.245 0.000 2.916 120 T HA 0.577 4.931 4.350 0.008 0.000 0.292 120 T C -0.298 174.493 174.700 0.152 0.000 1.064 120 T CA -0.560 61.648 62.100 0.179 0.000 1.011 120 T CB 1.859 70.776 68.868 0.083 0.000 1.152 120 T HN 0.508 nan 8.240 nan 0.000 0.510 121 D N 0.213 120.608 120.400 -0.008 0.000 2.723 121 D HA -0.129 4.516 4.640 0.008 0.000 0.236 121 D C -0.298 176.036 176.300 0.056 0.000 1.138 121 D CA 1.122 55.111 54.000 -0.017 0.000 0.676 121 D CB -1.734 39.082 40.800 0.027 0.000 1.069 121 D HN 0.627 nan 8.370 nan 0.000 0.430 122 F N -1.281 118.716 119.950 0.078 0.000 2.497 122 F HA 0.778 5.309 4.527 0.008 0.000 0.331 122 F C -0.478 175.504 175.800 0.305 0.000 1.060 122 F CA -1.429 56.592 58.000 0.034 0.000 0.989 122 F CB 1.348 40.177 39.000 -0.284 0.000 1.245 122 F HN -0.099 nan 8.300 nan 0.000 0.486 123 Y N 1.205 121.789 120.300 0.474 0.000 2.474 123 Y HA 0.486 5.041 4.550 0.008 0.000 0.326 123 Y C -3.051 173.211 175.900 0.603 0.000 1.160 123 Y CA -2.370 56.058 58.100 0.547 0.000 1.056 123 Y CB 2.163 40.845 38.460 0.370 0.000 1.330 123 Y HN 0.428 nan 8.280 nan 0.000 0.447 124 P HA 0.264 nan 4.420 nan 0.000 0.288 124 P C -0.174 177.108 177.300 -0.030 0.000 1.291 124 P CA 0.792 63.566 63.100 -0.543 0.000 0.766 124 P CB 0.690 32.166 31.700 -0.373 0.000 1.242 125 A N -0.906 121.667 122.820 -0.411 0.000 2.014 125 A HA -0.086 4.239 4.320 0.008 0.000 0.218 125 A C 0.724 178.215 177.584 -0.156 0.000 1.163 125 A CA 1.193 52.855 52.037 -0.626 0.000 0.652 125 A CB -0.899 17.319 19.000 -1.303 0.000 0.808 125 A HN 0.402 nan 8.150 nan 0.000 0.449 126 K N 0.122 120.436 120.400 -0.144 0.000 2.412 126 K HA 0.482 4.807 4.320 0.008 0.000 0.284 126 K C -0.775 175.770 176.600 -0.091 0.000 1.046 126 K CA 0.402 56.618 56.287 -0.118 0.000 0.999 126 K CB 0.554 32.972 32.500 -0.136 0.000 0.941 126 K HN 0.480 nan 8.250 nan 0.000 0.474 127 I N 1.788 122.304 120.570 -0.089 0.000 3.066 127 I HA 0.303 4.478 4.170 0.008 0.000 0.307 127 I C -1.926 174.130 176.117 -0.102 0.000 1.366 127 I CA -0.953 60.279 61.300 -0.113 0.000 0.972 127 I CB 2.233 40.026 38.000 -0.345 0.000 1.307 127 I HN 0.340 nan 8.210 nan 0.000 0.470 128 K N 4.150 124.497 120.400 -0.088 0.000 2.541 128 K HA 0.661 4.986 4.320 0.008 0.000 0.250 128 K C -2.113 174.468 176.600 -0.032 0.000 0.950 128 K CA -0.419 55.843 56.287 -0.041 0.000 0.805 128 K CB 1.862 34.361 32.500 -0.002 0.000 1.166 128 K HN 0.285 nan 8.250 nan 0.000 0.430 129 V N 5.061 124.957 119.914 -0.030 0.000 2.448 129 V HA 0.628 4.753 4.120 0.008 0.000 0.295 129 V C -0.252 175.839 176.094 -0.005 0.000 1.025 129 V CA -0.828 61.446 62.300 -0.043 0.000 0.859 129 V CB 1.615 33.379 31.823 -0.097 0.000 0.988 129 V HN 0.685 nan 8.190 nan 0.000 0.431 130 R N 2.491 123.017 120.500 0.043 0.000 2.750 130 R HA 0.549 4.894 4.340 0.008 0.000 0.281 130 R C -1.696 174.631 176.300 0.044 0.000 0.972 130 R CA -0.552 55.584 56.100 0.059 0.000 0.912 130 R CB 2.488 32.858 30.300 0.117 0.000 1.187 130 R HN 0.644 nan 8.270 nan 0.000 0.464 131 W N 1.661 122.977 121.300 0.026 0.000 2.551 131 W HA 0.483 5.148 4.660 0.008 0.000 0.330 131 W C -0.824 175.646 176.519 -0.082 0.000 1.063 131 W CA -0.316 57.092 57.345 0.106 0.000 1.222 131 W CB 1.214 30.711 29.460 0.061 0.000 1.349 131 W HN 0.318 nan 8.180 nan 0.000 0.536 132 F N 2.057 122.251 119.950 0.405 0.000 2.565 132 F HA 0.497 5.029 4.527 0.008 0.000 0.313 132 F C -0.113 175.773 175.800 0.144 0.000 1.091 132 F CA -1.373 56.744 58.000 0.194 0.000 0.915 132 F CB 2.107 41.164 39.000 0.095 0.000 1.208 132 F HN 0.095 nan 8.300 nan 0.000 0.453 133 R N 2.455 123.029 120.500 0.124 0.000 2.409 133 R HA 0.369 4.713 4.340 0.008 0.000 0.313 133 R C -0.677 175.561 176.300 -0.103 0.000 0.953 133 R CA -0.453 55.524 56.100 -0.205 0.000 0.849 133 R CB 0.447 30.597 30.300 -0.251 0.000 1.171 133 R HN 0.759 nan 8.270 nan 0.000 0.458 134 N N 3.080 121.705 118.700 -0.125 0.000 2.714 134 N HA -0.192 4.553 4.740 0.008 0.000 0.253 134 N C 0.509 176.039 175.510 0.033 0.000 1.024 134 N CA 1.629 54.654 53.050 -0.041 0.000 0.726 134 N CB -1.060 37.394 38.487 -0.055 0.000 0.908 134 N HN 1.091 nan 8.380 nan 0.000 0.542 135 G N -1.387 107.467 108.800 0.091 0.000 2.166 135 G HA2 -0.359 3.606 3.960 0.008 0.000 0.260 135 G HA3 -0.359 3.606 3.960 0.008 0.000 0.260 135 G C -0.074 174.986 174.900 0.267 0.000 0.986 135 G CA 0.994 46.172 45.100 0.130 0.000 0.683 135 G HN 0.736 nan 8.290 nan 0.000 0.527 136 Q N 0.320 120.272 119.800 0.253 0.000 2.330 136 Q HA 0.584 4.929 4.340 0.008 0.000 0.269 136 Q C -0.040 175.964 176.000 0.007 0.000 1.022 136 Q CA -0.710 55.187 55.803 0.157 0.000 0.796 136 Q CB 1.025 29.790 28.738 0.045 0.000 1.271 136 Q HN 0.434 nan 8.270 nan 0.000 0.450 137 E N 2.607 122.627 120.200 -0.299 0.000 2.414 137 E HA 0.008 4.363 4.350 0.008 0.000 0.263 137 E C -0.678 175.729 176.600 -0.323 0.000 1.000 137 E CA 0.057 55.993 56.400 -0.773 0.000 0.914 137 E CB 0.661 29.861 29.700 -0.835 0.000 0.948 137 E HN 0.475 nan 8.360 nan 0.000 0.444 138 E N 2.500 122.557 120.200 -0.238 0.000 2.197 138 E HA 0.094 4.449 4.350 0.008 0.000 0.281 138 E C 0.322 176.876 176.600 -0.077 0.000 0.995 138 E CA -0.052 56.297 56.400 -0.085 0.000 0.808 138 E CB 1.879 31.584 29.700 0.009 0.000 1.093 138 E HN 0.735 nan 8.360 nan 0.000 0.394 139 T N -2.062 112.453 114.554 -0.064 0.000 2.987 139 T HA 0.101 4.456 4.350 0.008 0.000 0.248 139 T C 0.978 175.657 174.700 -0.035 0.000 0.997 139 T CA -0.032 62.039 62.100 -0.049 0.000 1.013 139 T CB -0.066 68.769 68.868 -0.055 0.000 1.077 139 T HN 0.234 nan 8.240 nan 0.000 0.483 140 V N -0.172 119.716 119.914 -0.042 0.000 2.567 140 V HA 0.807 4.932 4.120 0.008 0.000 0.289 140 V C 1.320 177.376 176.094 -0.062 0.000 1.049 140 V CA 0.051 62.323 62.300 -0.046 0.000 0.969 140 V CB 0.254 32.048 31.823 -0.047 0.000 0.995 140 V HN 0.893 nan 8.190 nan 0.000 0.471 141 G N 2.512 111.272 108.800 -0.067 0.000 2.159 141 G HA2 -0.159 3.806 3.960 0.008 0.000 0.256 141 G HA3 -0.159 3.806 3.960 0.008 0.000 0.256 141 G C -0.055 174.787 174.900 -0.096 0.000 0.977 141 G CA 0.009 45.051 45.100 -0.096 0.000 0.652 141 G HN 1.316 nan 8.290 nan 0.000 0.531 142 V N 1.405 121.292 119.914 -0.045 0.000 2.427 142 V HA 0.819 4.944 4.120 0.008 0.000 0.286 142 V C 0.547 176.657 176.094 0.026 0.000 1.034 142 V CA 0.308 62.615 62.300 0.010 0.000 0.893 142 V CB 1.563 33.438 31.823 0.087 0.000 0.982 142 V HN 1.221 nan 8.190 nan 0.000 0.452 143 S N 2.963 118.692 115.700 0.049 0.000 2.625 143 S HA 0.915 5.390 4.470 0.008 0.000 0.271 143 S C -0.724 173.920 174.600 0.074 0.000 1.161 143 S CA -0.374 57.852 58.200 0.043 0.000 0.820 143 S CB 2.267 65.475 63.200 0.013 0.000 1.137 143 S HN 1.175 nan 8.310 nan 0.000 0.470 144 S N -0.056 115.681 115.700 0.061 0.000 2.579 144 S HA 0.797 5.272 4.470 0.008 0.000 0.272 144 S C -0.070 174.564 174.600 0.057 0.000 1.141 144 S CA -0.301 57.942 58.200 0.073 0.000 0.843 144 S CB 0.864 64.111 63.200 0.078 0.000 1.122 144 S HN 1.535 nan 8.310 nan 0.000 0.468 145 T N -0.157 114.436 114.554 0.064 0.000 2.732 145 T HA 0.451 4.805 4.350 0.008 0.000 0.287 145 T C -0.069 174.666 174.700 0.058 0.000 0.993 145 T CA -0.604 61.529 62.100 0.055 0.000 0.966 145 T CB 0.046 68.949 68.868 0.060 0.000 1.047 145 T HN 0.622 nan 8.240 nan 0.000 0.527 146 Q N 0.183 120.014 119.800 0.052 0.000 2.340 146 Q HA 0.328 4.673 4.340 0.008 0.000 0.249 146 Q C -0.257 175.787 176.000 0.075 0.000 0.957 146 Q CA -0.652 55.182 55.803 0.053 0.000 0.882 146 Q CB 1.025 29.789 28.738 0.043 0.000 1.235 146 Q HN 0.679 nan 8.270 nan 0.000 0.439 147 L N 2.835 124.105 121.223 0.078 0.000 2.513 147 L HA 0.124 4.469 4.340 0.008 0.000 0.272 147 L C -0.518 176.434 176.870 0.137 0.000 1.187 147 L CA 0.703 55.611 54.840 0.114 0.000 0.895 147 L CB 0.096 42.190 42.059 0.059 0.000 1.147 147 L HN 0.455 nan 8.230 nan 0.000 0.483 148 I N 5.797 126.463 120.570 0.160 0.000 2.359 148 I HA 0.366 4.541 4.170 0.008 0.000 0.294 148 I C 0.244 176.473 176.117 0.186 0.000 0.987 148 I CA -0.620 60.759 61.300 0.132 0.000 1.225 148 I CB 1.176 39.213 38.000 0.063 0.000 1.366 148 I HN 0.594 nan 8.210 nan 0.000 0.466 149 R N 5.641 126.215 120.500 0.123 0.000 2.205 149 R HA 0.244 4.589 4.340 0.008 0.000 0.342 149 R C 0.277 176.455 176.300 -0.203 0.000 1.058 149 R CA -0.126 55.901 56.100 -0.122 0.000 0.904 149 R CB 0.309 30.592 30.300 -0.028 0.000 1.089 149 R HN 0.672 nan 8.270 nan 0.000 0.471 150 N N 2.422 120.943 118.700 -0.298 0.000 2.309 150 N HA -0.063 4.681 4.740 0.008 0.000 0.182 150 N C 0.966 176.380 175.510 -0.159 0.000 1.018 150 N CA 1.054 53.993 53.050 -0.186 0.000 0.876 150 N CB 0.173 38.555 38.487 -0.176 0.000 0.972 150 N HN 0.915 nan 8.380 nan 0.000 0.434 151 G N 0.954 109.620 108.800 -0.223 0.000 2.195 151 G HA2 -0.227 3.738 3.960 0.008 0.000 0.224 151 G HA3 -0.227 3.738 3.960 0.008 0.000 0.224 151 G C 0.078 174.924 174.900 -0.092 0.000 0.990 151 G CA 0.414 45.420 45.100 -0.157 0.000 0.639 151 G HN 0.539 nan 8.290 nan 0.000 0.514 152 D N -1.389 118.970 120.400 -0.069 0.000 2.559 152 D HA 0.322 4.967 4.640 0.008 0.000 0.234 152 D C 0.610 177.031 176.300 0.202 0.000 1.226 152 D CA -1.041 53.006 54.000 0.079 0.000 0.830 152 D CB -0.775 40.038 40.800 0.021 0.000 1.028 152 D HN 0.636 nan 8.370 nan 0.000 0.492 153 W N 0.411 121.581 121.300 -0.217 0.000 4.301 153 W HA -0.210 4.455 4.660 0.008 0.000 0.360 153 W C -0.098 176.332 176.519 -0.147 0.000 1.371 153 W CA 0.800 58.003 57.345 -0.236 0.000 0.781 153 W CB -2.668 26.576 29.460 -0.360 0.000 2.488 153 W HN 0.343 nan 8.180 nan 0.000 1.350 154 T N -3.163 111.295 114.554 -0.159 0.000 2.868 154 T HA 0.842 5.197 4.350 0.008 0.000 0.306 154 T C -0.637 173.713 174.700 -0.582 0.000 1.224 154 T CA -0.970 61.032 62.100 -0.164 0.000 1.012 154 T CB 2.388 71.201 68.868 -0.091 0.000 1.221 154 T HN -0.026 nan 8.240 nan 0.000 0.499 155 F N 0.426 120.079 119.950 -0.494 0.000 2.654 155 F HA 0.784 5.316 4.527 0.008 0.000 0.334 155 F C 0.003 175.264 175.800 -0.898 0.000 1.078 155 F CA -0.854 56.753 58.000 -0.655 0.000 0.986 155 F CB 2.276 40.847 39.000 -0.715 0.000 1.362 155 F HN 0.942 nan 8.300 nan 0.000 0.498 156 Q N 0.129 119.780 119.800 -0.247 0.000 2.482 156 Q HA 0.804 5.149 4.340 0.008 0.000 0.286 156 Q C -2.259 173.857 176.000 0.193 0.000 1.007 156 Q CA -1.065 54.729 55.803 -0.016 0.000 0.801 156 Q CB 2.919 31.660 28.738 0.006 0.000 1.455 156 Q HN 0.621 nan 8.270 nan 0.000 0.398 157 V N 1.542 121.622 119.914 0.276 0.000 3.077 157 V HA 0.567 4.692 4.120 0.008 0.000 0.299 157 V C -2.045 174.143 176.094 0.156 0.000 1.276 157 V CA -0.685 61.740 62.300 0.209 0.000 0.993 157 V CB 2.312 34.278 31.823 0.239 0.000 1.076 157 V HN 0.834 nan 8.190 nan 0.000 0.434 158 L N 5.744 127.038 121.223 0.119 0.000 2.322 158 L HA 0.744 5.089 4.340 0.008 0.000 0.281 158 L C -0.953 175.989 176.870 0.121 0.000 1.014 158 L CA -0.931 53.975 54.840 0.111 0.000 0.815 158 L CB 1.954 44.067 42.059 0.090 0.000 1.247 158 L HN 0.445 nan 8.230 nan 0.000 0.421 159 V N 3.735 123.743 119.914 0.157 0.000 2.407 159 V HA 0.447 4.572 4.120 0.008 0.000 0.291 159 V C -0.045 176.280 176.094 0.386 0.000 1.018 159 V CA -0.457 61.978 62.300 0.225 0.000 0.842 159 V CB 1.639 33.571 31.823 0.181 0.000 0.996 159 V HN 0.659 nan 8.190 nan 0.000 0.426 160 M N 5.524 125.274 119.600 0.249 0.000 2.423 160 M HA 0.647 5.132 4.480 0.008 0.000 0.335 160 M C -0.824 175.420 176.300 -0.093 0.000 1.177 160 M CA -0.527 54.837 55.300 0.106 0.000 1.038 160 M CB 1.584 34.185 32.600 0.003 0.000 1.641 160 M HN 0.533 nan 8.290 nan 0.000 0.455 161 L N 2.159 123.105 121.223 -0.462 0.000 2.406 161 L HA 0.469 4.814 4.340 0.008 0.000 0.270 161 L C -0.914 175.654 176.870 -0.504 0.000 0.982 161 L CA -0.079 54.344 54.840 -0.695 0.000 0.843 161 L CB 1.235 42.357 42.059 -1.560 0.000 1.225 161 L HN 0.687 nan 8.230 nan 0.000 0.412 162 E N 5.507 125.514 120.200 -0.322 0.000 2.324 162 E HA 0.446 4.801 4.350 0.008 0.000 0.271 162 E C -0.600 175.833 176.600 -0.277 0.000 1.028 162 E CA -0.032 56.205 56.400 -0.271 0.000 0.890 162 E CB 0.901 30.477 29.700 -0.207 0.000 1.004 162 E HN 0.671 nan 8.360 nan 0.000 0.431 163 M N -0.123 119.306 119.600 -0.285 0.000 3.079 163 M HA 0.511 4.996 4.480 0.008 0.000 0.277 163 M C -0.821 175.401 176.300 -0.131 0.000 1.317 163 M CA -0.834 54.336 55.300 -0.217 0.000 0.793 163 M CB 1.507 33.895 32.600 -0.354 0.000 1.690 163 M HN -0.027 nan 8.290 nan 0.000 0.451 164 T N 1.688 116.231 114.554 -0.019 0.000 3.066 164 T HA 0.578 4.932 4.350 0.008 0.000 0.318 164 T C -2.937 171.843 174.700 0.134 0.000 0.979 164 T CA -0.802 61.344 62.100 0.077 0.000 1.025 164 T CB 1.309 70.257 68.868 0.134 0.000 1.002 164 T HN 0.559 nan 8.240 nan 0.000 0.453 165 P HA 0.281 nan 4.420 nan 0.000 0.271 165 P C -0.458 176.982 177.300 0.234 0.000 1.226 165 P CA -0.310 62.943 63.100 0.255 0.000 0.765 165 P CB 0.995 32.875 31.700 0.299 0.000 0.835 166 R N 1.717 122.369 120.500 0.254 0.000 2.888 166 R HA 0.427 4.772 4.340 0.008 0.000 0.266 166 R C 0.344 176.730 176.300 0.143 0.000 1.020 166 R CA -1.230 54.970 56.100 0.166 0.000 0.963 166 R CB 1.957 32.338 30.300 0.135 0.000 1.197 166 R HN 0.425 nan 8.270 nan 0.000 0.481 167 R N 0.516 121.073 120.500 0.094 0.000 2.494 167 R HA -0.071 4.274 4.340 0.008 0.000 0.291 167 R C 0.569 176.903 176.300 0.057 0.000 0.953 167 R CA 1.862 58.002 56.100 0.066 0.000 1.098 167 R CB -0.102 30.225 30.300 0.046 0.000 0.911 167 R HN 0.915 nan 8.270 nan 0.000 0.407 168 G N 2.832 111.657 108.800 0.042 0.000 2.189 168 G HA2 -0.328 3.637 3.960 0.008 0.000 0.267 168 G HA3 -0.328 3.637 3.960 0.008 0.000 0.267 168 G C -0.091 174.832 174.900 0.039 0.000 0.975 168 G CA 0.538 45.654 45.100 0.027 0.000 0.644 168 G HN 0.703 nan 8.290 nan 0.000 0.537 169 E N -0.332 119.918 120.200 0.084 0.000 2.398 169 E HA 0.413 4.768 4.350 0.008 0.000 0.263 169 E C -0.119 176.551 176.600 0.118 0.000 1.046 169 E CA 0.067 56.520 56.400 0.089 0.000 0.908 169 E CB 1.534 31.353 29.700 0.198 0.000 0.963 169 E HN 0.157 nan 8.360 nan 0.000 0.431 170 V N 3.759 123.693 119.914 0.033 0.000 2.443 170 V HA 0.213 4.338 4.120 0.008 0.000 0.293 170 V C -1.203 174.954 176.094 0.105 0.000 1.021 170 V CA -0.795 61.578 62.300 0.122 0.000 0.848 170 V CB 0.478 32.339 31.823 0.065 0.000 0.998 170 V HN 0.523 nan 8.190 nan 0.000 0.424 171 Y N 1.942 122.462 120.300 0.368 0.000 2.342 171 Y HA 0.658 5.213 4.550 0.008 0.000 0.334 171 Y C 0.781 176.975 175.900 0.489 0.000 1.067 171 Y CA -0.518 57.859 58.100 0.462 0.000 1.128 171 Y CB 2.120 40.889 38.460 0.514 0.000 1.200 171 Y HN 0.542 nan 8.280 nan 0.000 0.464 172 T N 2.359 117.272 114.554 0.598 0.000 2.812 172 T HA 0.254 4.609 4.350 0.008 0.000 0.282 172 T C -1.064 173.773 174.700 0.228 0.000 0.990 172 T CA -0.582 61.738 62.100 0.367 0.000 0.960 172 T CB 0.834 69.807 68.868 0.175 0.000 0.948 172 T HN 0.767 nan 8.240 nan 0.000 0.438 173 c N 4.625 123.154 118.600 -0.119 0.000 2.347 173 c HA 0.584 5.159 4.570 0.008 0.000 0.353 173 c C 0.018 174.007 174.090 -0.169 0.000 1.273 173 c CA -0.359 55.633 56.329 -0.562 0.000 1.861 173 c CB -1.308 40.776 42.510 -0.711 0.000 2.420 173 c HN 1.050 nan 8.230 nan 0.000 0.542 174 H N 3.491 122.447 119.070 -0.190 0.000 2.481 174 H HA 0.697 5.257 4.556 0.008 0.000 0.333 174 H C -1.074 174.195 175.328 -0.098 0.000 1.066 174 H CA -0.338 55.659 56.048 -0.085 0.000 1.209 174 H CB 1.312 31.128 29.762 0.089 0.000 1.445 174 H HN 0.535 nan 8.280 nan 0.000 0.488 175 V N 5.502 125.224 119.914 -0.321 0.000 2.483 175 V HA 0.260 4.385 4.120 0.008 0.000 0.297 175 V C -0.535 175.415 176.094 -0.241 0.000 1.027 175 V CA -0.814 61.352 62.300 -0.225 0.000 0.855 175 V CB 1.609 33.309 31.823 -0.205 0.000 0.995 175 V HN 0.842 nan 8.190 nan 0.000 0.424 176 E N 3.088 123.218 120.200 -0.117 0.000 2.183 176 E HA 0.718 5.073 4.350 0.008 0.000 0.271 176 E C -1.214 175.379 176.600 -0.011 0.000 0.919 176 E CA -0.709 55.653 56.400 -0.063 0.000 0.781 176 E CB 2.379 32.081 29.700 0.005 0.000 1.140 176 E HN 0.794 nan 8.360 nan 0.000 0.402 177 H N 1.655 120.654 119.070 -0.119 0.000 3.094 177 H HA 0.187 4.748 4.556 0.008 0.000 0.346 177 H C -2.417 172.879 175.328 -0.053 0.000 1.238 177 H CA -1.538 54.442 56.048 -0.112 0.000 1.209 177 H CB 1.833 31.504 29.762 -0.151 0.000 1.911 177 H HN 0.224 nan 8.280 nan 0.000 0.540 178 P HA -0.164 nan 4.420 nan 0.000 0.218 178 P C 1.027 178.316 177.300 -0.017 0.000 1.146 178 P CA 1.953 64.927 63.100 -0.212 0.000 0.813 178 P CB 0.212 31.743 31.700 -0.282 0.000 0.778 179 S N -1.770 114.040 115.700 0.183 0.000 2.522 179 S HA 0.009 4.484 4.470 0.008 0.000 0.227 179 S C 0.677 175.358 174.600 0.135 0.000 0.986 179 S CA 0.253 58.595 58.200 0.236 0.000 0.929 179 S CB -0.922 62.507 63.200 0.382 0.000 0.769 179 S HN 0.041 nan 8.310 nan 0.000 0.529 180 L N 1.653 122.940 121.223 0.106 0.000 2.282 180 L HA 0.446 4.791 4.340 0.008 0.000 0.288 180 L C 1.008 177.887 176.870 0.014 0.000 1.033 180 L CA -0.705 54.160 54.840 0.042 0.000 0.807 180 L CB 1.394 43.462 42.059 0.015 0.000 1.209 180 L HN 0.000 nan 8.230 nan 0.000 0.423 181 K N 0.674 121.078 120.400 0.007 0.000 2.211 181 K HA 0.003 4.327 4.320 0.008 0.000 0.203 181 K C 0.663 177.257 176.600 -0.010 0.000 1.050 181 K CA 0.673 56.960 56.287 0.000 0.000 0.945 181 K CB 0.152 32.652 32.500 0.001 0.000 0.732 181 K HN 0.485 nan 8.250 nan 0.000 0.451 182 S N -0.094 115.593 115.700 -0.021 0.000 2.564 182 S HA 0.388 4.863 4.470 0.008 0.000 0.274 182 S C -2.806 171.750 174.600 -0.074 0.000 1.124 182 S CA -1.766 56.412 58.200 -0.037 0.000 0.869 182 S CB 1.483 64.663 63.200 -0.033 0.000 1.105 182 S HN -0.236 nan 8.310 nan 0.000 0.472 183 P HA 0.279 nan 4.420 nan 0.000 0.268 183 P C -0.870 176.272 177.300 -0.264 0.000 1.204 183 P CA -0.061 62.878 63.100 -0.267 0.000 0.768 183 P CB 0.211 31.629 31.700 -0.470 0.000 0.842 184 I N 2.612 123.024 120.570 -0.264 0.000 2.395 184 I HA 0.201 4.376 4.170 0.008 0.000 0.289 184 I C 0.520 176.502 176.117 -0.225 0.000 1.023 184 I CA 0.155 61.342 61.300 -0.187 0.000 1.350 184 I CB 0.843 38.761 38.000 -0.137 0.000 1.409 184 I HN 0.373 nan 8.210 nan 0.000 0.507 185 T N 3.509 117.978 114.554 -0.141 0.000 2.841 185 T HA 0.646 5.001 4.350 0.008 0.000 0.285 185 T C -0.660 174.014 174.700 -0.044 0.000 0.991 185 T CA -0.715 61.326 62.100 -0.098 0.000 0.966 185 T CB 1.521 70.344 68.868 -0.074 0.000 0.962 185 T HN 0.169 nan 8.240 nan 0.000 0.438 186 V N 3.035 122.936 119.914 -0.022 0.000 2.555 186 V HA 0.515 4.640 4.120 0.008 0.000 0.302 186 V C -0.064 176.092 176.094 0.103 0.000 1.038 186 V CA -0.825 61.493 62.300 0.031 0.000 0.887 186 V CB 1.765 33.606 31.823 0.029 0.000 0.991 186 V HN 0.955 nan 8.190 nan 0.000 0.434 187 E N 2.479 122.759 120.200 0.133 0.000 2.202 187 E HA 0.406 4.761 4.350 0.008 0.000 0.272 187 E C -1.623 175.150 176.600 0.289 0.000 0.951 187 E CA -0.579 55.944 56.400 0.205 0.000 0.813 187 E CB 2.462 32.234 29.700 0.120 0.000 1.151 187 E HN 0.653 nan 8.360 nan 0.000 0.398 188 W N 3.111 124.545 121.300 0.223 0.000 2.619 188 W HA 0.361 5.026 4.660 0.008 0.000 0.327 188 W C -1.014 175.643 176.519 0.230 0.000 1.027 188 W CA -0.555 56.916 57.345 0.209 0.000 1.233 188 W CB 0.995 30.599 29.460 0.240 0.000 1.370 188 W HN 0.365 nan 8.180 nan 0.000 0.453 189 R N 4.302 124.404 120.500 -0.664 0.000 2.393 189 R HA 0.684 5.029 4.340 0.008 0.000 0.310 189 R C -0.205 175.463 176.300 -1.053 0.000 0.968 189 R CA -0.929 54.848 56.100 -0.538 0.000 0.867 189 R CB 1.766 31.892 30.300 -0.289 0.000 1.124 189 R HN 0.519 nan 8.270 nan 0.000 0.450 190 A N 3.520 126.014 122.820 -0.543 0.000 2.451 190 A HA 0.093 4.417 4.320 0.008 0.000 0.266 190 A C 0.113 177.571 177.584 -0.210 0.000 1.119 190 A CA -0.357 51.483 52.037 -0.328 0.000 0.786 190 A CB 0.308 19.398 19.000 0.149 0.000 1.061 190 A HN 0.541 nan 8.150 nan 0.000 0.503 191 Q N 0.000 119.685 119.800 -0.192 0.000 2.315 191 Q HA 0.000 4.345 4.340 0.008 0.000 0.214 191 Q CA 0.000 55.739 55.803 -0.106 0.000 1.022 191 Q CB 0.000 28.690 28.738 -0.080 0.000 1.108 191 Q HN 0.000 nan 8.270 nan 0.000 0.481