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 1pa3_1_B DATA FIRST_RESID 5 DATA SEQUENCE IVLYYFDARG KAELIRLIFA YLGIEYTDKR FGVNGDAFVE FKNFKKEKDT DATA SEQUENCE PFEQVPILQI GDLILAQSQA IVRYLSKKYN ICGESELNEF YADMIFCGVQ DATA SEQUENCE DIHYKFNNTN LFKQNETTFL NEDLPKWSGY FEKLLKKNHX XXXXXKYYFV DATA SEQUENCE GNNLTYADLA VFNLYDDIET KYPSSLKNFP LLKAHNEFIS NLPNIKNYIT DATA SEQUENCE NR 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.150 176.117 0.055 0.000 1.063 5 I CA 0.000 61.321 61.300 0.036 0.000 1.566 5 I CB 0.000 37.972 38.000 -0.046 0.000 1.214 6 V N 5.721 125.686 119.914 0.085 0.000 2.487 6 V HA 0.507 4.664 4.120 0.061 0.000 0.298 6 V C -0.524 175.576 176.094 0.010 0.000 1.028 6 V CA -0.678 61.610 62.300 -0.020 0.000 0.860 6 V CB 2.185 33.911 31.823 -0.162 0.000 0.991 6 V HN 0.495 nan 8.190 nan 0.000 0.427 7 L N 5.945 127.170 121.223 0.003 0.000 2.282 7 L HA 0.648 5.024 4.340 0.061 0.000 0.288 7 L C -1.176 175.616 176.870 -0.129 0.000 1.033 7 L CA 0.048 54.937 54.840 0.082 0.000 0.807 7 L CB 0.829 42.995 42.059 0.179 0.000 1.209 7 L HN 0.551 nan 8.230 nan 0.000 0.423 8 Y N 5.430 125.744 120.300 0.024 0.000 2.409 8 Y HA 0.653 5.239 4.550 0.060 0.000 0.339 8 Y C -0.448 175.347 175.900 -0.176 0.000 1.033 8 Y CA -0.357 57.605 58.100 -0.230 0.000 1.094 8 Y CB 1.496 39.793 38.460 -0.270 0.000 1.210 8 Y HN 0.640 nan 8.280 nan 0.000 0.456 9 Y N 0.388 120.341 120.300 -0.578 0.000 2.891 9 Y HA 0.346 4.932 4.550 0.060 0.000 0.361 9 Y C -1.596 174.026 175.900 -0.462 0.000 1.255 9 Y CA -1.809 56.102 58.100 -0.314 0.000 1.103 9 Y CB 0.804 39.227 38.460 -0.060 0.000 1.454 9 Y HN 0.427 nan 8.280 nan 0.000 0.449 10 F N 1.659 121.186 119.950 -0.704 0.000 2.375 10 F HA 0.183 4.749 4.527 0.065 0.000 0.313 10 F C 0.613 176.284 175.800 -0.215 0.000 1.176 10 F CA -0.010 57.727 58.000 -0.438 0.000 1.142 10 F CB 0.292 38.941 39.000 -0.586 0.000 1.275 10 F HN 0.375 nan 8.300 nan 0.000 0.544 11 D N 1.227 121.650 120.400 0.038 0.000 2.545 11 D HA 0.445 5.122 4.640 0.061 0.000 0.227 11 D C -0.717 175.625 176.300 0.070 0.000 1.150 11 D CA 0.339 54.363 54.000 0.040 0.000 1.046 11 D CB -0.536 40.272 40.800 0.013 0.000 1.098 11 D HN 0.654 nan 8.370 nan 0.000 0.502 12 A N 2.749 125.650 122.820 0.134 0.000 2.564 12 A HA 0.496 4.852 4.320 0.061 0.000 0.291 12 A C 0.664 178.397 177.584 0.248 0.000 1.102 12 A CA -0.766 51.357 52.037 0.143 0.000 0.660 12 A CB 1.026 20.070 19.000 0.072 0.000 1.283 12 A HN 0.274 nan 8.150 nan 0.000 0.430 13 R N 0.161 120.775 120.500 0.190 0.000 2.052 13 R HA 0.309 4.686 4.340 0.061 0.000 0.224 13 R C 1.745 178.171 176.300 0.209 0.000 1.165 13 R CA 1.318 57.525 56.100 0.179 0.000 0.939 13 R CB -0.664 29.716 30.300 0.133 0.000 0.834 13 R HN 1.662 nan 8.270 nan 0.000 0.435 14 G N 1.421 110.336 108.800 0.192 0.000 2.652 14 G HA2 -0.402 3.594 3.960 0.061 0.000 0.318 14 G HA3 -0.402 3.594 3.960 0.061 0.000 0.318 14 G C 0.335 175.269 174.900 0.056 0.000 1.295 14 G CA 0.917 46.123 45.100 0.176 0.000 0.999 14 G HN 0.382 nan 8.290 nan 0.000 0.548 15 K N 1.098 121.489 120.400 -0.015 0.000 2.444 15 K HA 0.437 4.793 4.320 0.061 0.000 0.193 15 K C 2.360 178.791 176.600 -0.282 0.000 1.024 15 K CA 0.732 56.956 56.287 -0.105 0.000 1.077 15 K CB 0.223 32.702 32.500 -0.036 0.000 0.833 15 K HN 0.531 nan 8.250 nan 0.000 0.517 16 A N 0.675 123.163 122.820 -0.553 0.000 2.169 16 A HA -0.023 4.333 4.320 0.061 0.000 0.210 16 A C 1.844 179.318 177.584 -0.184 0.000 1.168 16 A CA 0.471 52.209 52.037 -0.498 0.000 0.813 16 A CB 0.078 18.577 19.000 -0.835 0.000 0.861 16 A HN 0.098 nan 8.150 nan 0.000 0.481 17 E N 0.046 120.209 120.200 -0.062 0.000 2.118 17 E HA -0.180 4.207 4.350 0.061 0.000 0.195 17 E C 1.707 178.307 176.600 -0.001 0.000 0.992 17 E CA 1.096 57.521 56.400 0.040 0.000 0.804 17 E CB -0.324 29.444 29.700 0.112 0.000 0.741 17 E HN 0.438 nan 8.360 nan 0.000 0.458 18 L N 0.209 121.425 121.223 -0.012 0.000 2.056 18 L HA -0.049 4.328 4.340 0.061 0.000 0.207 18 L C 2.044 178.817 176.870 -0.163 0.000 1.078 18 L CA 1.544 56.364 54.840 -0.033 0.000 0.749 18 L CB -0.456 41.621 42.059 0.031 0.000 0.901 18 L HN 0.230 nan 8.230 nan 0.000 0.433 19 I N -0.725 119.708 120.570 -0.229 0.000 2.286 19 I HA -0.301 3.905 4.170 0.061 0.000 0.248 19 I C 2.499 178.287 176.117 -0.548 0.000 1.115 19 I CA 1.178 62.214 61.300 -0.441 0.000 1.392 19 I CB -0.330 37.422 38.000 -0.414 0.000 1.065 19 I HN 0.239 nan 8.210 nan 0.000 0.418 20 R N 0.369 120.689 120.500 -0.300 0.000 2.148 20 R HA -0.071 4.306 4.340 0.061 0.000 0.227 20 R C 2.234 178.299 176.300 -0.391 0.000 1.103 20 R CA 0.994 56.964 56.100 -0.216 0.000 0.983 20 R CB -0.199 30.109 30.300 0.013 0.000 0.874 20 R HN 0.370 nan 8.270 nan 0.000 0.451 21 L N 0.195 121.218 121.223 -0.333 0.000 2.131 21 L HA -0.112 4.265 4.340 0.061 0.000 0.206 21 L C 2.105 178.863 176.870 -0.187 0.000 1.087 21 L CA 0.580 55.248 54.840 -0.287 0.000 0.767 21 L CB -0.195 41.808 42.059 -0.093 0.000 0.917 21 L HN 0.132 nan 8.230 nan 0.000 0.441 22 I N -0.456 119.971 120.570 -0.239 0.000 2.163 22 I HA -0.303 3.903 4.170 0.061 0.000 0.243 22 I C 2.526 178.572 176.117 -0.117 0.000 1.085 22 I CA 1.794 62.972 61.300 -0.204 0.000 1.347 22 I CB -1.196 36.573 38.000 -0.384 0.000 1.044 22 I HN 0.140 nan 8.210 nan 0.000 0.408 23 F N 1.348 121.176 119.950 -0.203 0.000 2.216 23 F HA -0.121 4.442 4.527 0.061 0.000 0.300 23 F C 2.589 178.322 175.800 -0.112 0.000 1.085 23 F CA 0.906 58.787 58.000 -0.199 0.000 1.326 23 F CB -1.299 37.502 39.000 -0.331 0.000 1.027 23 F HN 0.049 nan 8.300 nan 0.000 0.497 24 A N -1.116 121.725 122.820 0.035 0.000 1.874 24 A HA -0.191 4.166 4.320 0.061 0.000 0.214 24 A C 2.098 179.678 177.584 -0.007 0.000 1.189 24 A CA 0.989 53.020 52.037 -0.010 0.000 0.615 24 A CB -1.418 17.475 19.000 -0.178 0.000 0.830 24 A HN 0.390 nan 8.150 nan 0.000 0.443 25 Y N 0.680 120.924 120.300 -0.094 0.000 2.165 25 Y HA -0.113 4.474 4.550 0.061 0.000 0.286 25 Y C 1.607 177.470 175.900 -0.062 0.000 1.155 25 Y CA 1.844 59.895 58.100 -0.083 0.000 1.164 25 Y CB -0.210 38.195 38.460 -0.091 0.000 0.978 25 Y HN 0.191 nan 8.280 nan 0.000 0.513 26 L N -0.078 121.051 121.223 -0.157 0.000 2.591 26 L HA 0.222 4.598 4.340 0.061 0.000 0.228 26 L C 1.308 178.063 176.870 -0.192 0.000 1.133 26 L CA 0.382 55.084 54.840 -0.231 0.000 0.880 26 L CB -0.752 41.200 42.059 -0.180 0.000 1.033 26 L HN 0.394 nan 8.230 nan 0.000 0.450 27 G N 1.888 110.610 108.800 -0.130 0.000 2.370 27 G HA2 -0.249 3.747 3.960 0.061 0.000 0.293 27 G HA3 -0.249 3.747 3.960 0.061 0.000 0.293 27 G C -0.131 174.722 174.900 -0.078 0.000 0.992 27 G CA -0.075 44.974 45.100 -0.084 0.000 1.247 27 G HN 0.169 nan 8.290 nan 0.000 0.505 28 I N 0.663 121.205 120.570 -0.048 0.000 2.362 28 I HA 0.322 4.528 4.170 0.061 0.000 0.289 28 I C 0.387 176.471 176.117 -0.056 0.000 0.994 28 I CA -0.998 60.236 61.300 -0.111 0.000 1.158 28 I CB 1.480 39.351 38.000 -0.215 0.000 1.315 28 I HN 0.229 nan 8.210 nan 0.000 0.451 29 E N 6.842 126.995 120.200 -0.078 0.000 2.259 29 E HA 0.421 4.808 4.350 0.061 0.000 0.281 29 E C -1.162 175.370 176.600 -0.113 0.000 1.027 29 E CA -0.216 56.129 56.400 -0.092 0.000 0.838 29 E CB 1.859 31.494 29.700 -0.109 0.000 1.066 29 E HN 0.510 nan 8.360 nan 0.000 0.401 30 Y N -1.575 118.564 120.300 -0.268 0.000 2.829 30 Y HA 0.508 5.094 4.550 0.061 0.000 0.322 30 Y C -0.579 175.222 175.900 -0.165 0.000 1.357 30 Y CA -1.403 56.530 58.100 -0.279 0.000 1.081 30 Y CB 0.653 38.825 38.460 -0.480 0.000 1.339 30 Y HN 0.074 nan 8.280 nan 0.000 0.469 31 T N 1.735 116.158 114.554 -0.219 0.000 2.767 31 T HA 0.226 4.613 4.350 0.061 0.000 0.284 31 T C -1.291 173.325 174.700 -0.141 0.000 0.973 31 T CA -0.354 61.593 62.100 -0.255 0.000 0.996 31 T CB 0.595 69.369 68.868 -0.157 0.000 0.927 31 T HN 0.573 nan 8.240 nan 0.000 0.456 32 D N 3.114 123.391 120.400 -0.204 0.000 2.500 32 D HA 0.115 4.792 4.640 0.061 0.000 0.219 32 D C -0.101 176.132 176.300 -0.112 0.000 1.137 32 D CA -0.462 53.534 54.000 -0.006 0.000 0.946 32 D CB 0.304 41.128 40.800 0.040 0.000 1.022 32 D HN 0.096 nan 8.370 nan 0.000 0.518 33 K N 2.889 123.150 120.400 -0.231 0.000 2.349 33 K HA 0.207 4.564 4.320 0.061 0.000 0.289 33 K C 0.004 176.384 176.600 -0.366 0.000 1.064 33 K CA -0.209 55.891 56.287 -0.313 0.000 0.947 33 K CB 0.698 32.903 32.500 -0.492 0.000 1.007 33 K HN 0.360 nan 8.250 nan 0.000 0.478 34 R N 4.279 124.617 120.500 -0.270 0.000 2.275 34 R HA 0.257 4.634 4.340 0.061 0.000 0.326 34 R C -0.167 175.987 176.300 -0.243 0.000 0.973 34 R CA -0.582 55.356 56.100 -0.270 0.000 0.854 34 R CB 0.647 30.888 30.300 -0.097 0.000 1.156 34 R HN 0.403 nan 8.270 nan 0.000 0.487 35 F N 1.172 120.973 119.950 -0.249 0.000 2.572 35 F HA 0.068 4.631 4.527 0.060 0.000 0.370 35 F C 1.758 177.396 175.800 -0.270 0.000 1.103 35 F CA 1.162 58.952 58.000 -0.350 0.000 1.286 35 F CB 0.738 39.277 39.000 -0.768 0.000 1.105 35 F HN 0.892 nan 8.300 nan 0.000 0.583 36 G N 1.270 110.086 108.800 0.027 0.000 2.213 36 G HA2 -0.286 3.710 3.960 0.061 0.000 0.226 36 G HA3 -0.286 3.710 3.960 0.061 0.000 0.226 36 G C 0.683 175.587 174.900 0.006 0.000 0.992 36 G CA 0.066 45.161 45.100 -0.007 0.000 0.632 36 G HN 0.528 nan 8.290 nan 0.000 0.511 37 V N 0.810 120.728 119.914 0.007 0.000 2.913 37 V HA -0.065 4.092 4.120 0.061 0.000 0.260 37 V C 2.141 178.243 176.094 0.013 0.000 1.098 37 V CA 2.258 64.560 62.300 0.004 0.000 1.121 37 V CB -0.290 31.529 31.823 -0.006 0.000 0.714 37 V HN 0.565 nan 8.190 nan 0.000 0.487 38 N N -0.225 118.489 118.700 0.023 0.000 2.683 38 N HA 0.225 5.001 4.740 0.061 0.000 0.220 38 N C 0.961 176.486 175.510 0.025 0.000 1.163 38 N CA 0.900 53.965 53.050 0.025 0.000 1.149 38 N CB -0.635 37.873 38.487 0.034 0.000 1.495 38 N HN 0.348 nan 8.380 nan 0.000 0.550 39 G N 0.017 108.835 108.800 0.030 0.000 2.641 39 G HA2 0.132 4.129 3.960 0.061 0.000 0.239 39 G HA3 0.132 4.129 3.960 0.061 0.000 0.239 39 G C -0.764 174.155 174.900 0.031 0.000 1.402 39 G CA -0.115 45.004 45.100 0.031 0.000 1.046 39 G HN 0.202 nan 8.290 nan 0.000 0.565 40 D N 0.129 120.559 120.400 0.050 0.000 2.502 40 D HA 0.265 4.942 4.640 0.061 0.000 0.249 40 D C 1.533 177.846 176.300 0.023 0.000 1.188 40 D CA 0.662 54.710 54.000 0.081 0.000 0.890 40 D CB 1.047 41.927 40.800 0.133 0.000 1.140 40 D HN 0.401 nan 8.370 nan 0.000 0.505 41 A N 3.982 126.760 122.820 -0.070 0.000 1.917 41 A HA -0.231 4.126 4.320 0.061 0.000 0.219 41 A C 1.933 179.334 177.584 -0.305 0.000 1.182 41 A CA 1.211 53.105 52.037 -0.238 0.000 0.633 41 A CB -0.757 18.057 19.000 -0.309 0.000 0.819 41 A HN 0.696 nan 8.150 nan 0.000 0.448 42 F N -0.868 119.155 119.950 0.122 0.000 2.365 42 F HA -0.070 4.493 4.527 0.061 0.000 0.300 42 F C 2.247 178.085 175.800 0.064 0.000 1.090 42 F CA 0.834 58.930 58.000 0.160 0.000 1.408 42 F CB -0.385 38.711 39.000 0.160 0.000 1.060 42 F HN 0.040 nan 8.300 nan 0.000 0.534 43 V N 0.198 120.198 119.914 0.142 0.000 2.283 43 V HA -0.240 3.916 4.120 0.061 0.000 0.243 43 V C 2.169 178.250 176.094 -0.022 0.000 1.039 43 V CA 1.953 64.292 62.300 0.065 0.000 1.016 43 V CB -0.428 31.428 31.823 0.055 0.000 0.650 43 V HN 0.282 nan 8.190 nan 0.000 0.449 44 E N -0.634 119.515 120.200 -0.085 0.000 2.085 44 E HA -0.280 4.107 4.350 0.061 0.000 0.194 44 E C 2.069 178.419 176.600 -0.417 0.000 0.994 44 E CA 1.783 58.080 56.400 -0.173 0.000 0.801 44 E CB -0.285 29.345 29.700 -0.118 0.000 0.743 44 E HN 0.662 nan 8.360 nan 0.000 0.453 45 F N 1.752 121.209 119.950 -0.822 0.000 2.102 45 F HA -0.237 4.326 4.527 0.060 0.000 0.298 45 F C 2.461 178.100 175.800 -0.267 0.000 1.105 45 F CA 1.343 58.810 58.000 -0.888 0.000 1.239 45 F CB 0.139 38.751 39.000 -0.647 0.000 0.991 45 F HN -0.165 nan 8.300 nan 0.000 0.474 46 K N 0.429 120.729 120.400 -0.167 0.000 2.097 46 K HA -0.187 4.170 4.320 0.061 0.000 0.206 46 K C 1.644 178.157 176.600 -0.144 0.000 1.049 46 K CA 1.860 58.045 56.287 -0.169 0.000 0.933 46 K CB -0.242 32.238 32.500 -0.033 0.000 0.717 46 K HN 0.426 nan 8.250 nan 0.000 0.442 47 N N -0.640 118.002 118.700 -0.097 0.000 2.250 47 N HA -0.118 4.658 4.740 0.061 0.000 0.181 47 N C 1.610 177.086 175.510 -0.058 0.000 1.017 47 N CA 0.650 53.664 53.050 -0.060 0.000 0.866 47 N CB -0.095 38.381 38.487 -0.019 0.000 0.985 47 N HN 0.104 nan 8.380 nan 0.000 0.429 48 F N 2.509 122.319 119.950 -0.233 0.000 2.126 48 F HA -0.143 4.421 4.527 0.061 0.000 0.299 48 F C 1.918 177.589 175.800 -0.216 0.000 1.096 48 F CA 1.443 59.326 58.000 -0.195 0.000 1.255 48 F CB 0.053 38.910 39.000 -0.238 0.000 0.997 48 F HN -0.188 nan 8.300 nan 0.000 0.479 49 K N 0.040 120.316 120.400 -0.206 0.000 2.442 49 K HA -0.121 4.235 4.320 0.061 0.000 0.198 49 K C 1.841 178.289 176.600 -0.252 0.000 1.042 49 K CA 0.976 57.094 56.287 -0.282 0.000 0.958 49 K CB -0.010 32.304 32.500 -0.310 0.000 0.766 49 K HN 0.323 nan 8.250 nan 0.000 0.474 50 K N 0.284 120.555 120.400 -0.215 0.000 2.141 50 K HA -0.026 4.331 4.320 0.061 0.000 0.202 50 K C 1.646 178.138 176.600 -0.179 0.000 1.045 50 K CA 0.862 57.051 56.287 -0.162 0.000 0.971 50 K CB 0.247 32.680 32.500 -0.111 0.000 0.795 50 K HN 0.078 nan 8.250 nan 0.000 0.459 51 E N 0.646 120.721 120.200 -0.209 0.000 2.216 51 E HA -0.050 4.336 4.350 0.061 0.000 0.192 51 E C -0.197 176.234 176.600 -0.281 0.000 0.988 51 E CA 0.872 57.153 56.400 -0.198 0.000 0.834 51 E CB 0.320 29.931 29.700 -0.148 0.000 0.772 51 E HN -0.012 nan 8.360 nan 0.000 0.479 52 K N 0.964 121.084 120.400 -0.465 0.000 2.292 52 K HA 0.131 4.487 4.320 0.061 0.000 0.257 52 K C -1.060 175.312 176.600 -0.379 0.000 0.940 52 K CA -0.486 55.499 56.287 -0.503 0.000 0.811 52 K CB 1.643 33.608 32.500 -0.890 0.000 1.120 52 K HN -0.157 nan 8.250 nan 0.000 0.428 53 D N 3.150 123.401 120.400 -0.249 0.000 2.402 53 D HA 0.023 4.700 4.640 0.061 0.000 0.235 53 D C -0.757 175.448 176.300 -0.160 0.000 1.226 53 D CA -0.007 53.885 54.000 -0.180 0.000 0.918 53 D CB 0.505 41.224 40.800 -0.135 0.000 1.043 53 D HN 0.583 nan 8.370 nan 0.000 0.506 54 T N 1.700 116.170 114.554 -0.141 0.000 2.875 54 T HA 0.403 4.790 4.350 0.061 0.000 0.284 54 T C -1.555 173.063 174.700 -0.138 0.000 0.995 54 T CA -1.462 60.591 62.100 -0.080 0.000 1.060 54 T CB 1.691 70.579 68.868 0.033 0.000 0.967 54 T HN 0.096 nan 8.240 nan 0.000 0.476 55 P HA 0.125 nan 4.420 nan 0.000 0.217 55 P C 0.267 177.146 177.300 -0.702 0.000 1.151 55 P CA 0.930 63.674 63.100 -0.592 0.000 0.828 55 P CB 0.014 31.190 31.700 -0.874 0.000 0.788 56 F N -1.916 118.073 119.950 0.065 0.000 2.825 56 F HA 0.258 4.822 4.527 0.063 0.000 0.322 56 F C 0.257 176.119 175.800 0.103 0.000 1.127 56 F CA -0.489 57.556 58.000 0.075 0.000 1.164 56 F CB -0.037 39.012 39.000 0.081 0.000 1.101 56 F HN -0.255 nan 8.300 nan 0.000 0.529 57 E N 0.944 121.271 120.200 0.212 0.000 2.586 57 E HA -0.244 4.142 4.350 0.061 0.000 0.259 57 E C -0.268 176.547 176.600 0.358 0.000 1.107 57 E CA 0.472 56.992 56.400 0.200 0.000 0.754 57 E CB -1.343 28.429 29.700 0.120 0.000 1.335 57 E HN 0.605 nan 8.360 nan 0.000 0.411 58 Q N -0.357 119.694 119.800 0.420 0.000 2.399 58 Q HA 0.664 5.040 4.340 0.061 0.000 0.276 58 Q C -0.116 176.194 176.000 0.517 0.000 1.098 58 Q CA -0.813 55.279 55.803 0.481 0.000 0.827 58 Q CB 2.684 31.639 28.738 0.362 0.000 1.386 58 Q HN 0.102 nan 8.270 nan 0.000 0.443 59 V N -1.995 118.236 119.914 0.528 0.000 3.103 59 V HA 0.682 4.839 4.120 0.061 0.000 0.318 59 V C -2.458 173.946 176.094 0.516 0.000 1.114 59 V CA -2.417 60.197 62.300 0.522 0.000 1.020 59 V CB 1.232 33.376 31.823 0.534 0.000 1.085 59 V HN 0.685 nan 8.190 nan 0.000 0.446 60 P HA 0.481 nan 4.420 nan 0.000 0.274 60 P C -0.812 176.663 177.300 0.293 0.000 1.237 60 P CA -0.103 63.192 63.100 0.324 0.000 0.793 60 P CB 1.372 33.078 31.700 0.010 0.000 0.977 61 I N -0.888 119.887 120.570 0.342 0.000 2.647 61 I HA 0.524 4.731 4.170 0.061 0.000 0.295 61 I C -1.365 174.973 176.117 0.368 0.000 1.078 61 I CA -1.281 60.217 61.300 0.330 0.000 1.048 61 I CB 2.400 40.630 38.000 0.382 0.000 1.239 61 I HN 0.149 nan 8.210 nan 0.000 0.421 62 L N 5.420 126.809 121.223 0.277 0.000 2.325 62 L HA 0.480 4.857 4.340 0.061 0.000 0.281 62 L C -0.949 176.081 176.870 0.266 0.000 1.004 62 L CA -0.323 54.685 54.840 0.281 0.000 0.823 62 L CB 1.778 43.966 42.059 0.214 0.000 1.236 62 L HN 0.867 nan 8.230 nan 0.000 0.415 63 Q N 5.422 125.417 119.800 0.325 0.000 2.372 63 Q HA 0.466 4.843 4.340 0.061 0.000 0.259 63 Q C -1.278 174.836 176.000 0.191 0.000 0.993 63 Q CA -0.475 55.484 55.803 0.258 0.000 0.854 63 Q CB 1.462 30.413 28.738 0.354 0.000 1.231 63 Q HN 0.635 nan 8.270 nan 0.000 0.462 64 I N 4.588 125.245 120.570 0.145 0.000 2.354 64 I HA 0.347 4.554 4.170 0.061 0.000 0.286 64 I C 0.957 177.132 176.117 0.096 0.000 1.007 64 I CA -0.073 61.303 61.300 0.127 0.000 1.167 64 I CB 1.214 39.303 38.000 0.148 0.000 1.320 64 I HN 1.012 nan 8.210 nan 0.000 0.458 65 G N 5.946 114.797 108.800 0.085 0.000 2.596 65 G HA2 -0.304 3.692 3.960 0.061 0.000 0.304 65 G HA3 -0.304 3.692 3.960 0.061 0.000 0.304 65 G C 0.511 175.448 174.900 0.061 0.000 1.189 65 G CA 0.531 45.670 45.100 0.065 0.000 0.986 65 G HN 0.597 nan 8.290 nan 0.000 0.548 66 D N 0.871 121.297 120.400 0.044 0.000 2.369 66 D HA 0.227 4.904 4.640 0.061 0.000 0.211 66 D C 0.962 177.275 176.300 0.022 0.000 1.077 66 D CA 0.634 54.653 54.000 0.031 0.000 0.842 66 D CB 0.204 41.014 40.800 0.016 0.000 0.947 66 D HN 0.496 nan 8.370 nan 0.000 0.509 67 L N 0.240 121.479 121.223 0.027 0.000 2.307 67 L HA 0.499 4.876 4.340 0.061 0.000 0.282 67 L C -0.294 176.591 176.870 0.025 0.000 1.051 67 L CA -1.530 53.315 54.840 0.009 0.000 0.804 67 L CB 0.437 42.492 42.059 -0.006 0.000 1.197 67 L HN -0.201 nan 8.230 nan 0.000 0.431 68 I N 1.414 121.987 120.570 0.006 0.000 2.377 68 I HA 0.696 4.902 4.170 0.061 0.000 0.293 68 I C -0.854 175.268 176.117 0.009 0.000 0.987 68 I CA -0.651 60.668 61.300 0.032 0.000 1.185 68 I CB 1.346 39.353 38.000 0.012 0.000 1.341 68 I HN 0.563 nan 8.210 nan 0.000 0.455 69 L N 5.423 126.668 121.223 0.038 0.000 2.325 69 L HA 0.807 5.184 4.340 0.061 0.000 0.278 69 L C 0.786 177.699 176.870 0.072 0.000 1.023 69 L CA -0.586 54.257 54.840 0.004 0.000 0.811 69 L CB 1.694 43.734 42.059 -0.031 0.000 1.249 69 L HN 0.918 nan 8.230 nan 0.000 0.431 70 A N 1.556 124.421 122.820 0.075 0.000 2.026 70 A HA 0.149 4.505 4.320 0.061 0.000 0.198 70 A C 0.692 178.387 177.584 0.186 0.000 1.390 70 A CA 0.163 52.287 52.037 0.144 0.000 0.915 70 A CB 0.295 19.372 19.000 0.129 0.000 0.974 70 A HN 0.632 nan 8.150 nan 0.000 0.477 71 Q N 0.776 120.678 119.800 0.169 0.000 2.360 71 Q HA 0.386 4.763 4.340 0.061 0.000 0.254 71 Q C 1.162 177.232 176.000 0.116 0.000 0.975 71 Q CA 0.395 56.296 55.803 0.164 0.000 0.912 71 Q CB 1.025 29.863 28.738 0.167 0.000 1.212 71 Q HN 0.561 nan 8.270 nan 0.000 0.452 72 S N 2.991 118.752 115.700 0.102 0.000 2.406 72 S HA -0.440 4.067 4.470 0.061 0.000 0.242 72 S C 1.317 175.980 174.600 0.104 0.000 1.079 72 S CA 2.198 60.439 58.200 0.069 0.000 1.133 72 S CB -0.437 62.790 63.200 0.045 0.000 1.005 72 S HN 0.804 nan 8.310 nan 0.000 0.443 73 Q N 1.827 121.717 119.800 0.150 0.000 2.050 73 Q HA 0.073 4.450 4.340 0.061 0.000 0.202 73 Q C 2.684 178.784 176.000 0.167 0.000 0.980 73 Q CA 1.390 57.348 55.803 0.259 0.000 0.840 73 Q CB -0.617 28.244 28.738 0.204 0.000 0.898 73 Q HN 0.774 nan 8.270 nan 0.000 0.424 74 A N 0.707 123.597 122.820 0.117 0.000 2.019 74 A HA -0.159 4.198 4.320 0.061 0.000 0.219 74 A C 1.934 179.565 177.584 0.078 0.000 1.164 74 A CA 1.116 53.207 52.037 0.091 0.000 0.644 74 A CB -0.320 18.733 19.000 0.089 0.000 0.805 74 A HN 0.218 nan 8.150 nan 0.000 0.449 75 I N 0.082 120.692 120.570 0.066 0.000 2.233 75 I HA -0.157 4.049 4.170 0.061 0.000 0.243 75 I C 2.702 178.827 176.117 0.014 0.000 1.093 75 I CA 1.313 62.655 61.300 0.069 0.000 1.380 75 I CB -1.036 36.987 38.000 0.039 0.000 1.067 75 I HN 0.311 nan 8.210 nan 0.000 0.413 76 V N -0.507 119.352 119.914 -0.093 0.000 2.343 76 V HA -0.239 3.918 4.120 0.061 0.000 0.247 76 V C 2.554 178.407 176.094 -0.402 0.000 1.051 76 V CA 1.603 63.737 62.300 -0.277 0.000 1.036 76 V CB -1.012 30.575 31.823 -0.393 0.000 0.654 76 V HN 0.287 nan 8.190 nan 0.000 0.451 77 R N -1.027 119.263 120.500 -0.351 0.000 2.096 77 R HA -0.132 4.244 4.340 0.061 0.000 0.235 77 R C 2.308 178.508 176.300 -0.167 0.000 1.127 77 R CA 2.147 58.025 56.100 -0.369 0.000 0.968 77 R CB -0.618 29.596 30.300 -0.144 0.000 0.861 77 R HN 0.771 nan 8.270 nan 0.000 0.440 78 Y N 0.945 121.158 120.300 -0.144 0.000 2.114 78 Y HA -0.263 4.323 4.550 0.061 0.000 0.284 78 Y C 1.893 177.748 175.900 -0.074 0.000 1.143 78 Y CA 1.349 59.401 58.100 -0.080 0.000 1.135 78 Y CB -0.180 38.260 38.460 -0.035 0.000 0.980 78 Y HN -0.079 nan 8.280 nan 0.000 0.499 79 L N 0.128 121.267 121.223 -0.139 0.000 2.042 79 L HA -0.244 4.133 4.340 0.061 0.000 0.210 79 L C 2.585 179.400 176.870 -0.092 0.000 1.076 79 L CA 2.012 56.791 54.840 -0.103 0.000 0.749 79 L CB -1.394 40.657 42.059 -0.012 0.000 0.893 79 L HN 0.210 nan 8.230 nan 0.000 0.432 80 S N -0.908 114.686 115.700 -0.176 0.000 2.382 80 S HA -0.204 4.302 4.470 0.061 0.000 0.228 80 S C 1.961 176.506 174.600 -0.092 0.000 1.027 80 S CA 1.253 59.379 58.200 -0.123 0.000 0.991 80 S CB -0.121 62.904 63.200 -0.291 0.000 0.823 80 S HN 0.406 nan 8.310 nan 0.000 0.469 81 K N 1.134 121.431 120.400 -0.172 0.000 2.007 81 K HA -0.011 4.346 4.320 0.061 0.000 0.206 81 K C 2.205 178.662 176.600 -0.239 0.000 1.047 81 K CA 1.074 57.268 56.287 -0.155 0.000 0.937 81 K CB -0.128 32.283 32.500 -0.148 0.000 0.718 81 K HN 0.118 nan 8.250 nan 0.000 0.438 82 K N -0.082 120.059 120.400 -0.432 0.000 2.211 82 K HA -0.154 4.203 4.320 0.061 0.000 0.204 82 K C 0.582 176.724 176.600 -0.763 0.000 1.047 82 K CA 1.453 57.349 56.287 -0.653 0.000 0.935 82 K CB 0.093 32.028 32.500 -0.942 0.000 0.728 82 K HN 0.205 nan 8.250 nan 0.000 0.452 83 Y N 0.654 120.894 120.300 -0.099 0.000 2.696 83 Y HA 0.241 4.828 4.550 0.061 0.000 0.260 83 Y C -0.467 175.431 175.900 -0.003 0.000 1.165 83 Y CA -0.830 57.249 58.100 -0.035 0.000 1.189 83 Y CB 0.388 38.844 38.460 -0.007 0.000 1.180 83 Y HN 0.041 nan 8.280 nan 0.000 0.538 84 N N 1.726 120.454 118.700 0.047 0.000 2.696 84 N HA -0.213 4.564 4.740 0.061 0.000 0.256 84 N C -0.112 175.449 175.510 0.084 0.000 1.031 84 N CA 1.425 54.506 53.050 0.052 0.000 0.730 84 N CB -1.703 36.811 38.487 0.044 0.000 0.894 84 N HN 0.788 nan 8.380 nan 0.000 0.544 85 I N -3.897 116.730 120.570 0.094 0.000 3.578 85 I HA 0.285 4.492 4.170 0.061 0.000 0.321 85 I C 1.017 177.227 176.117 0.153 0.000 1.510 85 I CA -0.687 60.671 61.300 0.097 0.000 1.002 85 I CB -0.001 38.063 38.000 0.107 0.000 1.427 85 I HN 0.181 nan 8.210 nan 0.000 0.575 86 C N -0.549 118.840 119.300 0.148 0.000 2.974 86 C HA 0.845 5.341 4.460 0.061 0.000 0.282 86 C C 1.106 176.168 174.990 0.119 0.000 1.292 86 C CA -0.075 59.089 59.018 0.242 0.000 1.710 86 C CB -1.181 26.664 27.740 0.176 0.000 2.036 86 C HN 0.982 nan 8.230 nan 0.000 0.629 87 G N 0.810 109.643 108.800 0.054 0.000 2.619 87 G HA2 -0.017 3.980 3.960 0.061 0.000 0.686 87 G HA3 -0.017 3.980 3.960 0.061 0.000 0.686 87 G C -0.424 174.493 174.900 0.027 0.000 1.256 87 G CA -0.243 44.875 45.100 0.029 0.000 0.826 87 G HN 0.442 nan 8.290 nan 0.000 0.619 88 E N -0.419 119.792 120.200 0.019 0.000 2.558 88 E HA 0.366 4.753 4.350 0.061 0.000 0.205 88 E C 0.705 177.318 176.600 0.022 0.000 1.006 88 E CA 0.478 56.888 56.400 0.016 0.000 0.961 88 E CB 0.659 30.361 29.700 0.004 0.000 1.044 88 E HN 0.895 nan 8.360 nan 0.000 0.465 89 S N -1.335 114.384 115.700 0.031 0.000 2.671 89 S HA 0.279 4.786 4.470 0.061 0.000 0.277 89 S C 0.598 175.216 174.600 0.030 0.000 1.165 89 S CA -0.869 57.348 58.200 0.029 0.000 0.822 89 S CB 1.684 64.905 63.200 0.035 0.000 1.150 89 S HN -0.019 nan 8.310 nan 0.000 0.479 90 E N -0.125 120.085 120.200 0.017 0.000 2.047 90 E HA -0.089 4.298 4.350 0.061 0.000 0.191 90 E C 1.554 178.156 176.600 0.004 0.000 0.987 90 E CA 1.060 57.467 56.400 0.012 0.000 0.799 90 E CB -0.336 29.357 29.700 -0.011 0.000 0.752 90 E HN 0.428 nan 8.360 nan 0.000 0.449 91 L N 1.746 122.950 121.223 -0.032 0.000 2.012 91 L HA -0.229 4.147 4.340 0.061 0.000 0.210 91 L C 1.796 178.590 176.870 -0.126 0.000 1.073 91 L CA 1.793 56.556 54.840 -0.129 0.000 0.748 91 L CB -0.710 41.306 42.059 -0.072 0.000 0.891 91 L HN 0.146 nan 8.230 nan 0.000 0.431 92 N N -1.218 117.512 118.700 0.051 0.000 2.166 92 N HA -0.234 4.542 4.740 0.061 0.000 0.186 92 N C 1.735 177.298 175.510 0.088 0.000 1.019 92 N CA 1.001 54.136 53.050 0.142 0.000 0.856 92 N CB -0.046 38.514 38.487 0.122 0.000 0.993 92 N HN 0.454 nan 8.380 nan 0.000 0.426 93 E N 0.416 120.659 120.200 0.072 0.000 2.106 93 E HA -0.194 4.192 4.350 0.061 0.000 0.192 93 E C 1.663 178.321 176.600 0.096 0.000 0.984 93 E CA 0.698 57.153 56.400 0.091 0.000 0.806 93 E CB -0.016 29.741 29.700 0.095 0.000 0.750 93 E HN 0.321 nan 8.360 nan 0.000 0.458 94 F N 0.117 120.024 119.950 -0.070 0.000 2.163 94 F HA -0.180 4.383 4.527 0.061 0.000 0.297 94 F C 1.573 177.350 175.800 -0.039 0.000 1.094 94 F CA 1.245 59.187 58.000 -0.097 0.000 1.290 94 F CB -0.411 38.449 39.000 -0.233 0.000 1.017 94 F HN 0.038 nan 8.300 nan 0.000 0.483 95 Y N 0.749 120.964 120.300 -0.142 0.000 2.181 95 Y HA -0.126 4.460 4.550 0.060 0.000 0.288 95 Y C 2.726 178.476 175.900 -0.251 0.000 1.146 95 Y CA 0.940 58.901 58.100 -0.231 0.000 1.164 95 Y CB -1.605 36.848 38.460 -0.012 0.000 0.982 95 Y HN 0.178 nan 8.280 nan 0.000 0.515 96 A N -0.069 122.720 122.820 -0.052 0.000 1.883 96 A HA -0.258 4.099 4.320 0.061 0.000 0.217 96 A C 2.196 179.636 177.584 -0.239 0.000 1.186 96 A CA 2.075 53.947 52.037 -0.276 0.000 0.624 96 A CB -0.960 17.775 19.000 -0.441 0.000 0.822 96 A HN 0.425 nan 8.150 nan 0.000 0.444 97 D N -0.643 119.713 120.400 -0.074 0.000 2.104 97 D HA -0.206 4.471 4.640 0.061 0.000 0.194 97 D C 1.959 178.251 176.300 -0.013 0.000 0.994 97 D CA 1.799 55.853 54.000 0.089 0.000 0.830 97 D CB -0.303 40.530 40.800 0.056 0.000 0.959 97 D HN 0.467 nan 8.370 nan 0.000 0.452 98 M N -0.041 119.391 119.600 -0.280 0.000 2.080 98 M HA -0.195 4.322 4.480 0.061 0.000 0.260 98 M C 1.913 178.196 176.300 -0.029 0.000 1.068 98 M CA 1.264 56.429 55.300 -0.225 0.000 1.109 98 M CB -0.034 32.328 32.600 -0.397 0.000 1.342 98 M HN -0.018 nan 8.290 nan 0.000 0.405 99 I N 0.269 120.821 120.570 -0.031 0.000 2.264 99 I HA -0.284 3.922 4.170 0.061 0.000 0.248 99 I C 2.400 178.566 176.117 0.082 0.000 1.111 99 I CA 1.470 62.770 61.300 -0.000 0.000 1.382 99 I CB -1.838 36.026 38.000 -0.227 0.000 1.060 99 I HN 0.336 nan 8.210 nan 0.000 0.418 100 F N 1.668 121.559 119.950 -0.099 0.000 2.134 100 F HA -0.234 4.331 4.527 0.063 0.000 0.299 100 F C 2.703 178.529 175.800 0.043 0.000 1.097 100 F CA 1.083 59.078 58.000 -0.009 0.000 1.264 100 F CB -0.720 38.365 39.000 0.141 0.000 1.001 100 F HN 0.084 nan 8.300 nan 0.000 0.479 101 C N 0.369 119.668 119.300 -0.002 0.000 2.413 101 C HA -0.113 4.383 4.460 0.061 0.000 0.276 101 C C 3.123 178.088 174.990 -0.043 0.000 1.248 101 C CA 1.302 60.256 59.018 -0.107 0.000 1.742 101 C CB -1.908 25.822 27.740 -0.017 0.000 2.017 101 C HN 0.676 nan 8.230 nan 0.000 0.481 102 G N 0.127 108.988 108.800 0.103 0.000 2.418 102 G HA2 -0.162 3.834 3.960 0.061 0.000 0.217 102 G HA3 -0.162 3.834 3.960 0.061 0.000 0.217 102 G C 1.662 176.650 174.900 0.147 0.000 1.158 102 G CA 1.258 46.514 45.100 0.259 0.000 0.771 102 G HN 0.407 nan 8.290 nan 0.000 0.545 103 V N 0.483 120.491 119.914 0.157 0.000 2.407 103 V HA -0.255 3.902 4.120 0.061 0.000 0.248 103 V C 2.891 178.944 176.094 -0.068 0.000 1.055 103 V CA 2.222 64.561 62.300 0.064 0.000 1.049 103 V CB -0.549 31.284 31.823 0.016 0.000 0.662 103 V HN 0.443 nan 8.190 nan 0.000 0.455 104 Q N -0.593 119.107 119.800 -0.167 0.000 2.084 104 Q HA -0.218 4.158 4.340 0.061 0.000 0.202 104 Q C 2.108 178.058 176.000 -0.084 0.000 0.978 104 Q CA 1.728 57.443 55.803 -0.146 0.000 0.844 104 Q CB -0.238 28.326 28.738 -0.290 0.000 0.898 104 Q HN 0.601 nan 8.270 nan 0.000 0.426 105 D N 0.658 120.961 120.400 -0.162 0.000 2.104 105 D HA -0.156 4.521 4.640 0.061 0.000 0.194 105 D C 1.669 177.810 176.300 -0.265 0.000 0.994 105 D CA 0.977 54.861 54.000 -0.194 0.000 0.830 105 D CB -0.061 40.610 40.800 -0.215 0.000 0.959 105 D HN 0.216 nan 8.370 nan 0.000 0.452 106 I N -0.346 119.914 120.570 -0.516 0.000 2.876 106 I HA -0.152 4.054 4.170 0.061 0.000 0.264 106 I C 2.058 178.160 176.117 -0.026 0.000 1.204 106 I CA 0.620 61.639 61.300 -0.468 0.000 1.485 106 I CB 0.022 37.505 38.000 -0.862 0.000 1.103 106 I HN 0.064 nan 8.210 nan 0.000 0.446 107 H N -0.764 118.244 119.070 -0.103 0.000 2.395 107 H HA -0.253 4.340 4.556 0.062 0.000 0.299 107 H C 2.062 177.429 175.328 0.065 0.000 1.070 107 H CA 1.521 57.563 56.048 -0.010 0.000 1.356 107 H CB 0.114 29.855 29.762 -0.034 0.000 1.401 107 H HN 0.412 nan 8.280 nan 0.000 0.524 108 Y N 1.656 121.954 120.300 -0.003 0.000 2.163 108 Y HA -0.152 4.432 4.550 0.056 0.000 0.288 108 Y C 2.308 178.171 175.900 -0.062 0.000 1.136 108 Y CA 1.473 59.526 58.100 -0.078 0.000 1.147 108 Y CB 0.017 38.424 38.460 -0.087 0.000 0.987 108 Y HN -0.009 nan 8.280 nan 0.000 0.509 109 K N -0.510 119.952 120.400 0.102 0.000 2.063 109 K HA -0.233 4.124 4.320 0.061 0.000 0.208 109 K C 2.030 178.547 176.600 -0.138 0.000 1.048 109 K CA 1.912 58.226 56.287 0.046 0.000 0.928 109 K CB -0.587 32.019 32.500 0.178 0.000 0.713 109 K HN 0.414 nan 8.250 nan 0.000 0.442 110 F N 2.227 122.022 119.950 -0.258 0.000 2.102 110 F HA -0.188 4.380 4.527 0.068 0.000 0.298 110 F C 1.238 176.765 175.800 -0.456 0.000 1.105 110 F CA 1.586 59.246 58.000 -0.566 0.000 1.239 110 F CB -0.219 38.615 39.000 -0.276 0.000 0.991 110 F HN -0.020 nan 8.300 nan 0.000 0.474 111 N N 0.232 118.611 118.700 -0.534 0.000 2.575 111 N HA -0.102 4.675 4.740 0.061 0.000 0.192 111 N C 0.498 175.653 175.510 -0.591 0.000 1.200 111 N CA 0.475 53.145 53.050 -0.633 0.000 0.897 111 N CB -0.271 37.962 38.487 -0.425 0.000 0.990 111 N HN 0.283 nan 8.380 nan 0.000 0.449 112 N N -0.307 118.052 118.700 -0.569 0.000 2.200 112 N HA 0.017 4.794 4.740 0.061 0.000 0.224 112 N C -1.118 174.203 175.510 -0.315 0.000 1.179 112 N CA -0.132 52.648 53.050 -0.450 0.000 0.877 112 N CB 0.514 38.707 38.487 -0.490 0.000 1.072 112 N HN 0.027 nan 8.380 nan 0.000 0.519 113 T N -1.072 113.244 114.554 -0.397 0.000 2.779 113 T HA 0.675 5.062 4.350 0.061 0.000 0.280 113 T C -0.355 174.211 174.700 -0.224 0.000 0.987 113 T CA -0.823 61.115 62.100 -0.271 0.000 0.966 113 T CB 1.378 70.050 68.868 -0.327 0.000 0.933 113 T HN 0.277 nan 8.240 nan 0.000 0.442 114 N N 2.401 121.043 118.700 -0.097 0.000 2.902 114 N HA 0.356 5.133 4.740 0.061 0.000 0.268 114 N C 0.482 176.011 175.510 0.031 0.000 1.450 114 N CA -1.251 51.773 53.050 -0.043 0.000 0.819 114 N CB 0.300 38.752 38.487 -0.058 0.000 1.540 114 N HN 0.283 nan 8.380 nan 0.000 0.545 115 L N -0.515 120.743 121.223 0.057 0.000 2.017 115 L HA 0.076 4.452 4.340 0.061 0.000 0.208 115 L C 1.683 178.600 176.870 0.077 0.000 1.073 115 L CA 1.740 56.619 54.840 0.065 0.000 0.745 115 L CB -1.050 41.052 42.059 0.070 0.000 0.894 115 L HN 0.727 nan 8.230 nan 0.000 0.432 116 F N 1.087 121.020 119.950 -0.029 0.000 2.095 116 F HA -0.269 4.255 4.527 -0.005 0.000 0.298 116 F C 2.424 178.208 175.800 -0.026 0.000 1.104 116 F CA 1.802 59.786 58.000 -0.028 0.000 1.232 116 F CB -0.014 38.964 39.000 -0.035 0.000 0.987 116 F HN 0.044 nan 8.300 nan 0.000 0.475 117 K N -0.014 120.505 120.400 0.199 0.000 2.504 117 K HA -0.110 4.247 4.320 0.061 0.000 0.195 117 K C 0.410 177.022 176.600 0.020 0.000 1.036 117 K CA 0.759 57.109 56.287 0.105 0.000 0.984 117 K CB -0.182 32.366 32.500 0.080 0.000 0.788 117 K HN 0.354 nan 8.250 nan 0.000 0.488 118 Q N -0.200 119.599 119.800 -0.002 0.000 2.457 118 Q HA -0.249 4.128 4.340 0.061 0.000 0.283 118 Q C 0.393 176.396 176.000 0.005 0.000 1.234 118 Q CA 0.177 55.970 55.803 -0.016 0.000 0.877 118 Q CB -1.198 27.513 28.738 -0.044 0.000 1.250 118 Q HN 0.281 nan 8.270 nan 0.000 0.481 119 N N 0.356 119.066 118.700 0.017 0.000 2.251 119 N HA -0.065 4.712 4.740 0.061 0.000 0.181 119 N C 1.056 176.598 175.510 0.053 0.000 1.019 119 N CA 1.395 54.465 53.050 0.034 0.000 0.862 119 N CB 0.168 38.660 38.487 0.008 0.000 0.992 119 N HN 0.392 nan 8.380 nan 0.000 0.429 120 E N -0.329 119.882 120.200 0.018 0.000 2.110 120 E HA -0.294 4.093 4.350 0.061 0.000 0.225 120 E C 1.742 178.319 176.600 -0.038 0.000 1.063 120 E CA 2.310 58.687 56.400 -0.038 0.000 0.906 120 E CB -0.672 28.976 29.700 -0.086 0.000 0.795 120 E HN 0.576 nan 8.360 nan 0.000 0.479 121 T N -1.163 113.371 114.554 -0.033 0.000 2.881 121 T HA -0.163 4.224 4.350 0.061 0.000 0.270 121 T C 2.097 176.807 174.700 0.017 0.000 1.068 121 T CA 1.831 63.915 62.100 -0.026 0.000 1.131 121 T CB -0.612 68.243 68.868 -0.022 0.000 0.871 121 T HN 0.343 nan 8.240 nan 0.000 0.479 122 T N -0.774 113.812 114.554 0.053 0.000 2.985 122 T HA 0.036 4.422 4.350 0.061 0.000 0.266 122 T C 1.581 176.349 174.700 0.113 0.000 1.076 122 T CA 0.541 62.683 62.100 0.070 0.000 1.135 122 T CB -0.784 68.130 68.868 0.076 0.000 0.890 122 T HN 0.429 nan 8.240 nan 0.000 0.480 123 F N 1.761 121.717 119.950 0.010 0.000 2.113 123 F HA 0.216 4.779 4.527 0.061 0.000 0.297 123 F C 1.850 177.683 175.800 0.054 0.000 1.103 123 F CA 1.094 59.126 58.000 0.054 0.000 1.248 123 F CB -0.173 38.876 39.000 0.082 0.000 0.999 123 F HN 0.090 nan 8.300 nan 0.000 0.475 124 L N 0.114 121.328 121.223 -0.016 0.000 2.217 124 L HA -0.140 4.236 4.340 0.061 0.000 0.211 124 L C 1.673 178.497 176.870 -0.077 0.000 1.107 124 L CA 0.772 55.556 54.840 -0.094 0.000 0.783 124 L CB -0.708 41.318 42.059 -0.055 0.000 0.919 124 L HN 0.192 nan 8.230 nan 0.000 0.442 125 N N -0.485 118.188 118.700 -0.045 0.000 2.436 125 N HA -0.040 4.737 4.740 0.061 0.000 0.178 125 N C 1.681 177.178 175.510 -0.023 0.000 1.026 125 N CA 0.749 53.786 53.050 -0.022 0.000 0.880 125 N CB 0.274 38.757 38.487 -0.006 0.000 1.061 125 N HN 0.286 nan 8.380 nan 0.000 0.434 126 E N 0.133 120.322 120.200 -0.019 0.000 2.094 126 E HA 0.044 4.430 4.350 0.061 0.000 0.193 126 E C 0.831 177.426 176.600 -0.008 0.000 0.950 126 E CA 0.541 56.940 56.400 -0.003 0.000 0.842 126 E CB 0.163 29.881 29.700 0.030 0.000 0.816 126 E HN 0.127 nan 8.360 nan 0.000 0.465 127 D N 1.141 121.534 120.400 -0.011 0.000 2.077 127 D HA -0.152 4.524 4.640 0.061 0.000 0.193 127 D C 1.865 178.155 176.300 -0.017 0.000 0.989 127 D CA 0.653 54.681 54.000 0.047 0.000 0.831 127 D CB -0.288 40.560 40.800 0.079 0.000 0.979 127 D HN -0.007 nan 8.370 nan 0.000 0.449 128 L N 0.652 121.632 121.223 -0.406 0.000 1.990 128 L HA -0.138 4.239 4.340 0.061 0.000 0.213 128 L C -0.792 176.018 176.870 -0.100 0.000 1.072 128 L CA 2.124 56.766 54.840 -0.331 0.000 0.755 128 L CB -1.582 40.157 42.059 -0.535 0.000 0.889 128 L HN 0.040 nan 8.230 nan 0.000 0.432 129 P HA -0.181 nan 4.420 nan 0.000 0.218 129 P C 1.484 178.725 177.300 -0.100 0.000 1.149 129 P CA 1.416 64.535 63.100 0.032 0.000 0.817 129 P CB -0.076 31.687 31.700 0.105 0.000 0.785 130 K N -1.494 118.803 120.400 -0.172 0.000 2.097 130 K HA -0.138 4.218 4.320 0.061 0.000 0.205 130 K C 1.721 177.800 176.600 -0.868 0.000 1.050 130 K CA 1.311 57.332 56.287 -0.443 0.000 0.938 130 K CB -0.399 31.904 32.500 -0.328 0.000 0.718 130 K HN 0.101 nan 8.250 nan 0.000 0.442 131 W N 0.840 121.861 121.300 -0.464 0.000 2.443 131 W HA 0.012 4.708 4.660 0.060 0.000 0.296 131 W C 2.382 178.615 176.519 -0.478 0.000 1.202 131 W CA 0.805 57.898 57.345 -0.421 0.000 1.312 131 W CB -0.271 29.090 29.460 -0.164 0.000 1.120 131 W HN -0.006 nan 8.180 nan 0.000 0.536 132 S N 0.128 115.721 115.700 -0.179 0.000 2.419 132 S HA -0.149 4.357 4.470 0.061 0.000 0.235 132 S C 2.062 176.376 174.600 -0.476 0.000 1.019 132 S CA 1.349 59.321 58.200 -0.380 0.000 0.982 132 S CB -1.033 61.446 63.200 -1.203 0.000 0.789 132 S HN 0.435 nan 8.310 nan 0.000 0.490 133 G N 0.696 109.229 108.800 -0.445 0.000 2.421 133 G HA2 -0.199 3.798 3.960 0.061 0.000 0.216 133 G HA3 -0.199 3.798 3.960 0.061 0.000 0.216 133 G C 1.078 175.866 174.900 -0.186 0.000 1.171 133 G CA 0.754 45.716 45.100 -0.230 0.000 0.775 133 G HN 0.504 nan 8.290 nan 0.000 0.543 134 Y N 0.322 120.459 120.300 -0.271 0.000 2.165 134 Y HA -0.001 4.585 4.550 0.059 0.000 0.286 134 Y C 2.548 178.396 175.900 -0.086 0.000 1.155 134 Y CA 0.643 58.569 58.100 -0.290 0.000 1.164 134 Y CB -0.971 37.150 38.460 -0.565 0.000 0.978 134 Y HN 0.257 nan 8.280 nan 0.000 0.513 135 F N -0.282 119.806 119.950 0.230 0.000 2.234 135 F HA -0.145 4.418 4.527 0.060 0.000 0.299 135 F C 2.397 178.313 175.800 0.193 0.000 1.087 135 F CA 0.617 58.790 58.000 0.288 0.000 1.340 135 F CB -0.084 39.082 39.000 0.276 0.000 1.031 135 F HN 0.016 nan 8.300 nan 0.000 0.500 136 E N 1.071 121.418 120.200 0.245 0.000 2.031 136 E HA -0.174 4.212 4.350 0.061 0.000 0.193 136 E C 2.071 178.741 176.600 0.115 0.000 0.994 136 E CA 1.117 57.606 56.400 0.149 0.000 0.800 136 E CB -0.211 29.607 29.700 0.197 0.000 0.752 136 E HN 0.418 nan 8.360 nan 0.000 0.447 137 K N 0.449 120.922 120.400 0.122 0.000 2.032 137 K HA -0.137 4.220 4.320 0.061 0.000 0.209 137 K C 2.442 179.100 176.600 0.096 0.000 1.048 137 K CA 1.019 57.362 56.287 0.093 0.000 0.927 137 K CB -0.279 32.275 32.500 0.091 0.000 0.712 137 K HN 0.093 nan 8.250 nan 0.000 0.441 138 L N 0.920 122.243 121.223 0.166 0.000 1.989 138 L HA -0.223 4.154 4.340 0.061 0.000 0.211 138 L C 2.431 179.355 176.870 0.090 0.000 1.071 138 L CA 1.240 56.190 54.840 0.183 0.000 0.749 138 L CB -0.451 41.845 42.059 0.394 0.000 0.890 138 L HN 0.186 nan 8.230 nan 0.000 0.431 139 L N -0.318 120.896 121.223 -0.014 0.000 2.191 139 L HA -0.246 4.131 4.340 0.061 0.000 0.212 139 L C 2.653 179.467 176.870 -0.093 0.000 1.103 139 L CA 1.178 55.874 54.840 -0.240 0.000 0.769 139 L CB -0.377 41.428 42.059 -0.423 0.000 0.908 139 L HN 0.269 nan 8.230 nan 0.000 0.438 140 K N 0.669 121.057 120.400 -0.020 0.000 2.025 140 K HA -0.183 4.174 4.320 0.061 0.000 0.207 140 K C 2.014 178.636 176.600 0.036 0.000 1.049 140 K CA 1.323 57.619 56.287 0.015 0.000 0.933 140 K CB 0.079 32.596 32.500 0.027 0.000 0.714 140 K HN 0.123 nan 8.250 nan 0.000 0.438 141 K N 0.036 120.450 120.400 0.024 0.000 2.360 141 K HA -0.126 4.231 4.320 0.061 0.000 0.201 141 K C 1.222 177.828 176.600 0.009 0.000 1.046 141 K CA 1.149 57.449 56.287 0.021 0.000 0.945 141 K CB -0.055 32.441 32.500 -0.007 0.000 0.750 141 K HN 0.115 nan 8.250 nan 0.000 0.464 142 N N 0.164 118.848 118.700 -0.027 0.000 2.205 142 N HA -0.025 4.751 4.740 0.061 0.000 0.201 142 N C -0.631 174.732 175.510 -0.244 0.000 1.128 142 N CA -0.127 52.857 53.050 -0.110 0.000 0.867 142 N CB 0.025 38.465 38.487 -0.079 0.000 0.996 142 N HN 0.269 nan 8.380 nan 0.000 0.503 151 Y N -1.176 118.797 120.300 -0.546 0.000 2.524 151 Y HA 0.308 4.894 4.550 0.061 0.000 0.276 151 Y C -0.020 175.329 175.900 -0.918 0.000 1.155 151 Y CA -0.383 57.070 58.100 -1.079 0.000 1.165 151 Y CB 0.667 38.158 38.460 -1.614 0.000 1.306 151 Y HN -0.056 nan 8.280 nan 0.000 0.522 152 Y N -1.524 118.755 120.300 -0.034 0.000 2.524 152 Y HA 0.385 4.971 4.550 0.061 0.000 0.347 152 Y C -0.111 175.753 175.900 -0.059 0.000 1.005 152 Y CA -2.043 56.076 58.100 0.031 0.000 1.025 152 Y CB 0.865 39.340 38.460 0.024 0.000 1.275 152 Y HN -0.139 nan 8.280 nan 0.000 0.460 153 F N -0.109 119.985 119.950 0.241 0.000 2.387 153 F HA 0.188 4.752 4.527 0.062 0.000 0.294 153 F C 0.200 176.019 175.800 0.033 0.000 1.093 153 F CA 0.564 58.609 58.000 0.076 0.000 1.420 153 F CB 0.563 39.570 39.000 0.012 0.000 1.086 153 F HN 0.079 nan 8.300 nan 0.000 0.531 154 V N -0.195 119.856 119.914 0.228 0.000 2.569 154 V HA 0.695 4.852 4.120 0.061 0.000 0.301 154 V C 0.252 176.362 176.094 0.028 0.000 1.044 154 V CA -0.775 61.594 62.300 0.114 0.000 0.874 154 V CB 0.610 32.492 31.823 0.099 0.000 1.002 154 V HN 0.455 nan 8.190 nan 0.000 0.424 155 G N 3.832 112.642 108.800 0.017 0.000 2.698 155 G HA2 -0.272 3.724 3.960 0.061 0.000 0.233 155 G HA3 -0.272 3.724 3.960 0.061 0.000 0.233 155 G C 0.437 175.281 174.900 -0.094 0.000 1.352 155 G CA 0.458 45.534 45.100 -0.040 0.000 0.879 155 G HN 0.859 nan 8.290 nan 0.000 0.567 156 N N 0.381 119.005 118.700 -0.127 0.000 2.322 156 N HA 0.037 4.814 4.740 0.061 0.000 0.194 156 N C 0.527 175.799 175.510 -0.396 0.000 1.126 156 N CA 0.373 53.354 53.050 -0.116 0.000 0.845 156 N CB -0.104 38.354 38.487 -0.049 0.000 0.976 156 N HN 0.530 nan 8.380 nan 0.000 0.475 157 N N -0.245 118.073 118.700 -0.637 0.000 2.469 157 N HA 0.324 5.101 4.740 0.061 0.000 0.286 157 N C -1.436 173.455 175.510 -1.033 0.000 1.275 157 N CA -0.693 51.875 53.050 -0.804 0.000 0.790 157 N CB 2.390 40.699 38.487 -0.298 0.000 1.446 157 N HN -0.025 nan 8.380 nan 0.000 0.501 158 L N 1.414 122.285 121.223 -0.587 0.000 2.380 158 L HA 0.391 4.768 4.340 0.061 0.000 0.273 158 L C 0.009 176.793 176.870 -0.143 0.000 1.138 158 L CA 0.276 54.999 54.840 -0.195 0.000 0.832 158 L CB 0.561 42.605 42.059 -0.026 0.000 1.124 158 L HN 0.713 nan 8.230 nan 0.000 0.454 159 T N 0.023 114.527 114.554 -0.084 0.000 2.858 159 T HA 0.287 4.673 4.350 0.061 0.000 0.285 159 T C 0.659 175.302 174.700 -0.095 0.000 1.052 159 T CA -0.070 61.980 62.100 -0.084 0.000 1.009 159 T CB 0.739 69.524 68.868 -0.139 0.000 1.241 159 T HN 0.561 nan 8.240 nan 0.000 0.542 160 Y N -0.145 120.071 120.300 -0.139 0.000 2.509 160 Y HA 0.360 4.946 4.550 0.060 0.000 0.293 160 Y C 2.424 178.204 175.900 -0.199 0.000 1.133 160 Y CA 0.410 58.386 58.100 -0.208 0.000 1.283 160 Y CB -1.134 37.146 38.460 -0.300 0.000 1.001 160 Y HN 0.690 nan 8.280 nan 0.000 0.555 161 A N 1.360 123.806 122.820 -0.624 0.000 1.902 161 A HA -0.205 4.152 4.320 0.061 0.000 0.217 161 A C 1.931 179.396 177.584 -0.198 0.000 1.181 161 A CA 1.967 53.727 52.037 -0.461 0.000 0.623 161 A CB -0.807 17.916 19.000 -0.462 0.000 0.818 161 A HN 0.552 nan 8.150 nan 0.000 0.443 162 D N 0.169 120.588 120.400 0.030 0.000 2.117 162 D HA -0.126 4.551 4.640 0.061 0.000 0.197 162 D C 1.978 178.427 176.300 0.248 0.000 0.987 162 D CA 1.255 55.461 54.000 0.343 0.000 0.829 162 D CB -0.327 40.741 40.800 0.447 0.000 0.961 162 D HN 0.471 nan 8.370 nan 0.000 0.460 163 L N 0.814 122.087 121.223 0.085 0.000 2.141 163 L HA -0.104 4.272 4.340 0.061 0.000 0.209 163 L C 2.629 179.591 176.870 0.153 0.000 1.094 163 L CA 0.842 55.743 54.840 0.101 0.000 0.763 163 L CB -0.418 41.634 42.059 -0.012 0.000 0.908 163 L HN -0.038 nan 8.230 nan 0.000 0.437 164 A N -0.313 122.546 122.820 0.065 0.000 1.930 164 A HA -0.114 4.242 4.320 0.061 0.000 0.217 164 A C 2.316 179.899 177.584 -0.001 0.000 1.175 164 A CA 1.535 53.622 52.037 0.083 0.000 0.627 164 A CB -0.624 18.482 19.000 0.176 0.000 0.815 164 A HN 0.194 nan 8.150 nan 0.000 0.443 165 V N -1.258 118.616 119.914 -0.067 0.000 2.488 165 V HA -0.158 3.998 4.120 0.061 0.000 0.246 165 V C 2.236 178.399 176.094 0.115 0.000 1.046 165 V CA 1.808 64.017 62.300 -0.152 0.000 1.053 165 V CB -0.819 30.754 31.823 -0.417 0.000 0.679 165 V HN 0.690 nan 8.190 nan 0.000 0.458 166 F N 2.169 122.185 119.950 0.111 0.000 2.163 166 F HA -0.134 4.431 4.527 0.063 0.000 0.297 166 F C 2.225 178.070 175.800 0.075 0.000 1.094 166 F CA 2.029 60.118 58.000 0.149 0.000 1.290 166 F CB -0.462 38.625 39.000 0.145 0.000 1.017 166 F HN 0.257 nan 8.300 nan 0.000 0.483 167 N N 1.026 119.691 118.700 -0.059 0.000 2.043 167 N HA -0.267 4.509 4.740 0.061 0.000 0.193 167 N C 1.919 177.212 175.510 -0.363 0.000 1.037 167 N CA 2.101 55.029 53.050 -0.203 0.000 0.851 167 N CB -0.701 37.787 38.487 0.002 0.000 1.027 167 N HN 0.425 nan 8.380 nan 0.000 0.422 168 L N -0.319 120.674 121.223 -0.384 0.000 2.010 168 L HA -0.244 4.133 4.340 0.061 0.000 0.219 168 L C 1.741 178.248 176.870 -0.606 0.000 1.077 168 L CA 1.904 56.362 54.840 -0.637 0.000 0.773 168 L CB -1.171 40.562 42.059 -0.544 0.000 0.892 168 L HN 0.346 nan 8.230 nan 0.000 0.436 169 Y N -0.726 119.355 120.300 -0.364 0.000 2.395 169 Y HA -0.121 4.467 4.550 0.063 0.000 0.293 169 Y C 2.368 178.068 175.900 -0.333 0.000 1.123 169 Y CA 1.321 59.246 58.100 -0.292 0.000 1.227 169 Y CB -0.483 37.875 38.460 -0.170 0.000 1.012 169 Y HN 0.417 nan 8.280 nan 0.000 0.552 170 D N -0.100 120.077 120.400 -0.371 0.000 2.178 170 D HA -0.180 4.496 4.640 0.061 0.000 0.202 170 D C 1.739 177.897 176.300 -0.237 0.000 0.974 170 D CA 1.340 55.121 54.000 -0.365 0.000 0.841 170 D CB -0.058 40.351 40.800 -0.652 0.000 0.953 170 D HN 0.213 nan 8.370 nan 0.000 0.478 171 D N -0.582 119.646 120.400 -0.287 0.000 2.120 171 D HA -0.033 4.644 4.640 0.061 0.000 0.202 171 D C 2.109 178.178 176.300 -0.385 0.000 0.972 171 D CA 0.658 54.520 54.000 -0.230 0.000 0.837 171 D CB -0.155 40.546 40.800 -0.165 0.000 0.989 171 D HN 0.280 nan 8.370 nan 0.000 0.469 172 I N 0.396 120.567 120.570 -0.664 0.000 2.361 172 I HA -0.179 4.028 4.170 0.061 0.000 0.251 172 I C 1.890 177.865 176.117 -0.236 0.000 1.133 172 I CA 0.986 61.809 61.300 -0.795 0.000 1.413 172 I CB -0.122 37.499 38.000 -0.632 0.000 1.073 172 I HN 0.030 nan 8.210 nan 0.000 0.424 173 E N -0.164 119.957 120.200 -0.132 0.000 2.516 173 E HA -0.145 4.241 4.350 0.061 0.000 0.199 173 E C 1.654 178.252 176.600 -0.003 0.000 1.069 173 E CA 1.172 57.566 56.400 -0.010 0.000 0.876 173 E CB 0.096 29.800 29.700 0.007 0.000 0.843 173 E HN 0.517 nan 8.360 nan 0.000 0.530 174 T N -3.123 111.411 114.554 -0.035 0.000 3.069 174 T HA 0.206 4.592 4.350 0.061 0.000 0.252 174 T C 1.429 176.121 174.700 -0.014 0.000 1.053 174 T CA -0.129 61.967 62.100 -0.007 0.000 0.964 174 T CB 0.417 69.284 68.868 -0.003 0.000 1.005 174 T HN -0.076 nan 8.240 nan 0.000 0.532 175 K N -0.823 119.541 120.400 -0.059 0.000 2.485 175 K HA 0.324 4.680 4.320 0.061 0.000 0.200 175 K C -0.665 175.861 176.600 -0.122 0.000 1.352 175 K CA -0.173 55.995 56.287 -0.199 0.000 0.953 175 K CB 0.920 33.163 32.500 -0.429 0.000 1.387 175 K HN 0.404 nan 8.250 nan 0.000 0.512 176 Y N 1.384 121.797 120.300 0.188 0.000 2.549 176 Y HA 0.237 4.821 4.550 0.057 0.000 0.339 176 Y C -1.587 174.391 175.900 0.130 0.000 1.053 176 Y CA -2.777 55.428 58.100 0.176 0.000 1.105 176 Y CB 1.277 39.896 38.460 0.265 0.000 1.258 176 Y HN 0.034 nan 8.280 nan 0.000 0.478 177 P HA -0.322 nan 4.420 nan 0.000 0.236 177 P C -0.134 177.259 177.300 0.155 0.000 0.865 177 P CA 1.390 64.600 63.100 0.183 0.000 1.105 177 P CB 0.110 31.904 31.700 0.157 0.000 0.694 178 S N -2.990 112.802 115.700 0.154 0.000 2.923 178 S HA 0.164 4.671 4.470 0.061 0.000 0.142 178 S C 0.345 175.033 174.600 0.147 0.000 0.692 178 S CA -0.317 57.968 58.200 0.142 0.000 0.848 178 S CB -0.988 62.276 63.200 0.106 0.000 1.562 178 S HN 0.214 nan 8.310 nan 0.000 0.535 179 S N 1.949 117.762 115.700 0.189 0.000 2.650 179 S HA 0.163 4.669 4.470 0.061 0.000 0.219 179 S C 1.611 176.379 174.600 0.279 0.000 0.960 179 S CA -0.139 58.187 58.200 0.209 0.000 0.925 179 S CB -0.184 63.159 63.200 0.239 0.000 0.775 179 S HN 0.705 nan 8.310 nan 0.000 0.525 180 L N 0.918 122.282 121.223 0.235 0.000 2.651 180 L HA -0.162 4.215 4.340 0.061 0.000 0.236 180 L C 1.881 178.863 176.870 0.186 0.000 1.173 180 L CA 0.700 55.690 54.840 0.250 0.000 0.843 180 L CB -0.474 41.644 42.059 0.100 0.000 0.964 180 L HN 0.269 nan 8.230 nan 0.000 0.454 181 K N 0.248 120.706 120.400 0.098 0.000 2.009 181 K HA -0.148 4.209 4.320 0.061 0.000 0.210 181 K C 1.452 177.993 176.600 -0.099 0.000 1.049 181 K CA 1.470 57.759 56.287 0.003 0.000 0.929 181 K CB -0.352 32.141 32.500 -0.012 0.000 0.714 181 K HN 0.280 nan 8.250 nan 0.000 0.440 182 N N 0.411 118.951 118.700 -0.267 0.000 2.501 182 N HA -0.014 4.762 4.740 0.061 0.000 0.195 182 N C -0.726 174.250 175.510 -0.891 0.000 1.213 182 N CA 0.623 53.326 53.050 -0.579 0.000 0.864 182 N CB 0.127 38.178 38.487 -0.727 0.000 0.999 182 N HN 0.140 nan 8.380 nan 0.000 0.454 183 F N -0.440 119.493 119.950 -0.029 0.000 2.824 183 F HA 0.349 4.912 4.527 0.061 0.000 0.375 183 F C -1.841 173.929 175.800 -0.050 0.000 1.190 183 F CA -1.947 56.030 58.000 -0.038 0.000 1.180 183 F CB 2.060 41.038 39.000 -0.037 0.000 1.477 183 F HN -0.202 nan 8.300 nan 0.000 0.542 184 P HA -0.154 nan 4.420 nan 0.000 0.215 184 P C 1.720 179.013 177.300 -0.013 0.000 1.157 184 P CA 1.476 64.576 63.100 -0.000 0.000 0.868 184 P CB 0.405 32.087 31.700 -0.030 0.000 0.788 185 L N -1.901 119.314 121.223 -0.014 0.000 2.109 185 L HA -0.109 4.267 4.340 0.061 0.000 0.207 185 L C 2.377 179.212 176.870 -0.059 0.000 1.086 185 L CA 0.715 55.516 54.840 -0.067 0.000 0.760 185 L CB -1.050 40.961 42.059 -0.080 0.000 0.910 185 L HN -0.012 nan 8.230 nan 0.000 0.437 186 L N 0.748 121.959 121.223 -0.019 0.000 1.989 186 L HA -0.248 4.129 4.340 0.061 0.000 0.211 186 L C 2.629 179.487 176.870 -0.020 0.000 1.071 186 L CA 1.918 56.722 54.840 -0.060 0.000 0.749 186 L CB -0.736 41.275 42.059 -0.080 0.000 0.890 186 L HN 0.168 nan 8.230 nan 0.000 0.431 187 K N -0.931 119.471 120.400 0.005 0.000 2.044 187 K HA -0.209 4.147 4.320 0.061 0.000 0.210 187 K C 1.923 178.537 176.600 0.025 0.000 1.049 187 K CA 1.620 57.918 56.287 0.019 0.000 0.927 187 K CB -0.263 32.256 32.500 0.032 0.000 0.713 187 K HN 0.439 nan 8.250 nan 0.000 0.443 188 A N 0.945 123.755 122.820 -0.018 0.000 1.969 188 A HA -0.207 4.150 4.320 0.061 0.000 0.218 188 A C 2.134 179.691 177.584 -0.046 0.000 1.169 188 A CA 1.586 53.580 52.037 -0.071 0.000 0.635 188 A CB -0.893 18.001 19.000 -0.177 0.000 0.810 188 A HN 0.583 nan 8.150 nan 0.000 0.445 189 H N 0.203 119.205 119.070 -0.113 0.000 2.353 189 H HA -0.096 4.497 4.556 0.061 0.000 0.300 189 H C 1.705 177.106 175.328 0.123 0.000 1.090 189 H CA 1.973 57.995 56.048 -0.043 0.000 1.327 189 H CB -0.147 29.540 29.762 -0.125 0.000 1.383 189 H HN 0.442 nan 8.280 nan 0.000 0.508 190 N N 0.367 119.241 118.700 0.290 0.000 2.300 190 N HA -0.072 4.704 4.740 0.061 0.000 0.179 190 N C 1.900 177.530 175.510 0.199 0.000 1.016 190 N CA 0.924 54.179 53.050 0.341 0.000 0.876 190 N CB 0.062 38.739 38.487 0.316 0.000 0.979 190 N HN 0.520 nan 8.380 nan 0.000 0.432 191 E N -0.737 119.531 120.200 0.114 0.000 2.112 191 E HA -0.111 4.276 4.350 0.061 0.000 0.190 191 E C 1.334 177.938 176.600 0.007 0.000 0.979 191 E CA 0.351 56.791 56.400 0.066 0.000 0.814 191 E CB -0.102 29.628 29.700 0.051 0.000 0.762 191 E HN 0.328 nan 8.360 nan 0.000 0.460 192 F N 2.288 122.154 119.950 -0.139 0.000 2.065 192 F HA -0.231 4.332 4.527 0.061 0.000 0.298 192 F C 2.085 177.774 175.800 -0.186 0.000 1.112 192 F CA 1.708 59.604 58.000 -0.174 0.000 1.212 192 F CB -0.348 38.487 39.000 -0.275 0.000 0.975 192 F HN 0.034 nan 8.300 nan 0.000 0.476 193 I N 0.181 120.354 120.570 -0.661 0.000 2.761 193 I HA 0.009 4.215 4.170 0.061 0.000 0.261 193 I C 2.080 177.805 176.117 -0.652 0.000 1.198 193 I CA 1.490 62.296 61.300 -0.823 0.000 1.482 193 I CB -1.163 36.446 38.000 -0.651 0.000 1.100 193 I HN 0.185 nan 8.210 nan 0.000 0.445 194 S N 0.018 115.446 115.700 -0.453 0.000 2.481 194 S HA -0.021 4.485 4.470 0.061 0.000 0.231 194 S C 1.576 176.069 174.600 -0.179 0.000 0.996 194 S CA 1.115 59.140 58.200 -0.292 0.000 0.942 194 S CB -1.169 62.052 63.200 0.035 0.000 0.768 194 S HN 0.703 nan 8.310 nan 0.000 0.520 195 N N 0.342 118.918 118.700 -0.208 0.000 2.356 195 N HA 0.299 5.076 4.740 0.061 0.000 0.178 195 N C -0.452 174.962 175.510 -0.161 0.000 1.075 195 N CA -0.216 52.753 53.050 -0.135 0.000 0.889 195 N CB 0.038 38.475 38.487 -0.083 0.000 0.999 195 N HN 0.325 nan 8.380 nan 0.000 0.464 196 L N 2.449 123.509 121.223 -0.272 0.000 2.628 196 L HA -0.032 4.344 4.340 0.061 0.000 0.274 196 L C -1.349 175.462 176.870 -0.098 0.000 1.209 196 L CA -0.917 53.803 54.840 -0.200 0.000 0.930 196 L CB 0.294 42.222 42.059 -0.219 0.000 1.183 196 L HN -0.075 nan 8.230 nan 0.000 0.492 197 P HA -0.290 nan 4.420 nan 0.000 0.222 197 P C 0.968 178.253 177.300 -0.025 0.000 1.147 197 P CA 1.931 65.009 63.100 -0.037 0.000 0.958 197 P CB 0.063 31.742 31.700 -0.034 0.000 0.788 198 N N -1.452 117.228 118.700 -0.033 0.000 2.069 198 N HA -0.160 4.616 4.740 0.061 0.000 0.191 198 N C 1.525 177.058 175.510 0.038 0.000 1.031 198 N CA 0.962 54.005 53.050 -0.012 0.000 0.852 198 N CB -0.430 38.020 38.487 -0.062 0.000 1.018 198 N HN 0.055 nan 8.380 nan 0.000 0.423 199 I N 1.478 122.055 120.570 0.011 0.000 2.163 199 I HA -0.227 3.979 4.170 0.061 0.000 0.240 199 I C 2.272 178.421 176.117 0.053 0.000 1.081 199 I CA 1.268 62.577 61.300 0.016 0.000 1.353 199 I CB -0.433 37.480 38.000 -0.145 0.000 1.054 199 I HN 0.039 nan 8.210 nan 0.000 0.407 200 K N 0.618 121.016 120.400 -0.003 0.000 2.160 200 K HA -0.279 4.078 4.320 0.061 0.000 0.206 200 K C 1.981 178.606 176.600 0.043 0.000 1.047 200 K CA 1.957 58.253 56.287 0.015 0.000 0.930 200 K CB -0.227 32.267 32.500 -0.010 0.000 0.720 200 K HN 0.372 nan 8.250 nan 0.000 0.450 201 N N -0.450 118.282 118.700 0.052 0.000 2.062 201 N HA -0.234 4.542 4.740 0.061 0.000 0.191 201 N C 1.880 177.438 175.510 0.079 0.000 1.042 201 N CA 1.400 54.482 53.050 0.054 0.000 0.845 201 N CB -0.337 38.181 38.487 0.052 0.000 1.024 201 N HN 0.267 nan 8.380 nan 0.000 0.424 202 Y N 0.830 121.143 120.300 0.022 0.000 2.165 202 Y HA -0.150 4.436 4.550 0.060 0.000 0.286 202 Y C 1.961 177.894 175.900 0.055 0.000 1.155 202 Y CA 1.663 59.790 58.100 0.045 0.000 1.164 202 Y CB -0.248 38.252 38.460 0.066 0.000 0.978 202 Y HN 0.175 nan 8.280 nan 0.000 0.513 203 I N -0.076 120.545 120.570 0.085 0.000 2.163 203 I HA -0.349 3.858 4.170 0.061 0.000 0.243 203 I C 2.423 178.513 176.117 -0.046 0.000 1.085 203 I CA 2.080 63.402 61.300 0.038 0.000 1.347 203 I CB -0.694 37.397 38.000 0.150 0.000 1.044 203 I HN 0.409 nan 8.210 nan 0.000 0.408 204 T N -2.725 111.814 114.554 -0.024 0.000 3.007 204 T HA -0.102 4.285 4.350 0.061 0.000 0.270 204 T C 1.313 175.974 174.700 -0.066 0.000 1.107 204 T CA 1.152 63.234 62.100 -0.030 0.000 1.118 204 T CB -0.588 68.275 68.868 -0.010 0.000 0.889 204 T HN 0.426 nan 8.240 nan 0.000 0.506 205 N N 0.038 118.666 118.700 -0.119 0.000 2.236 205 N HA 0.171 4.947 4.740 0.061 0.000 0.196 205 N C 0.788 176.178 175.510 -0.200 0.000 1.114 205 N CA -0.460 52.508 53.050 -0.137 0.000 0.859 205 N CB 0.426 38.843 38.487 -0.117 0.000 0.982 205 N HN 0.316 nan 8.380 nan 0.000 0.493 206 R N 0.000 120.342 120.500 -0.263 0.000 2.786 206 R HA 0.000 4.377 4.340 0.061 0.000 0.208 206 R CA 0.000 55.950 56.100 -0.250 0.000 0.921 206 R CB 0.000 30.175 30.300 -0.208 0.000 0.687 206 R HN 0.000 nan 8.270 nan 0.000 0.535