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 1cxz_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMAAIRKKLV IVGDVACGKT CLLIVFSKDQ FPEVYVPTVF ENYVADIEVD DATA SEQUENCE GKQVELALWD TAGQEDYDRL RPLSYPDTDV ILMCFSIDSP DSLENIPEKW DATA SEQUENCE TPEVKHFCPN VPIILVGNKK DLRNDEHTRR ELAKMKQEPV KPEEGRDMAN DATA SEQUENCE RIGAFGYMEC SAKTKDGVRE VFEMATRAAL QA 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.603 174.600 0.004 0.000 1.055 0 S CA 0.000 58.202 58.200 0.004 0.000 1.107 0 S CB 0.000 63.202 63.200 0.003 0.000 0.593 1 M N 1.264 120.867 119.600 0.005 0.000 2.198 1 M HA 0.819 5.298 4.480 -0.001 0.000 0.292 1 M C 0.871 177.175 176.300 0.006 0.000 1.150 1 M CA 0.469 55.772 55.300 0.006 0.000 1.168 1 M CB -1.245 31.358 32.600 0.006 0.000 1.388 1 M HN 2.338 nan 8.290 nan 0.000 0.447 2 A N 1.297 124.121 122.820 0.007 0.000 2.313 2 A HA 0.751 5.070 4.320 -0.001 0.000 0.261 2 A C 0.790 178.380 177.584 0.009 0.000 1.090 2 A CA -0.134 51.908 52.037 0.008 0.000 0.807 2 A CB -0.467 18.538 19.000 0.009 0.000 1.055 2 A HN 2.633 nan 8.150 nan 0.000 0.492 3 A N 0.667 123.494 122.820 0.011 0.000 2.407 3 A HA 0.510 4.829 4.320 -0.001 0.000 0.248 3 A C 0.222 177.814 177.584 0.013 0.000 1.082 3 A CA -0.349 51.696 52.037 0.013 0.000 0.785 3 A CB -0.228 18.781 19.000 0.016 0.000 1.020 3 A HN 0.703 nan 8.150 nan 0.000 0.489 4 I N 1.760 122.338 120.570 0.013 0.000 2.618 4 I HA 0.078 4.247 4.170 -0.001 0.000 0.284 4 I C 0.802 176.925 176.117 0.010 0.000 1.146 4 I CA 0.446 61.752 61.300 0.010 0.000 1.425 4 I CB 0.349 38.353 38.000 0.008 0.000 1.383 4 I HN 0.617 nan 8.210 nan 0.000 0.562 5 R N 6.306 126.809 120.500 0.005 0.000 2.297 5 R HA 0.492 4.831 4.340 -0.001 0.000 0.308 5 R C -0.786 175.506 176.300 -0.013 0.000 1.029 5 R CA -0.765 55.337 56.100 0.003 0.000 0.929 5 R CB 1.135 31.437 30.300 0.004 0.000 1.046 5 R HN 0.411 nan 8.270 nan 0.000 0.461 6 K N 2.398 122.788 120.400 -0.017 0.000 2.501 6 K HA 0.266 4.585 4.320 -0.001 0.000 0.252 6 K C -1.055 175.505 176.600 -0.067 0.000 0.934 6 K CA -0.837 55.424 56.287 -0.043 0.000 0.797 6 K CB 2.670 35.152 32.500 -0.031 0.000 1.270 6 K HN 0.326 nan 8.250 nan 0.000 0.431 7 K N 3.343 123.660 120.400 -0.139 0.000 2.185 7 K HA 0.422 4.741 4.320 -0.001 0.000 0.269 7 K C -1.006 175.479 176.600 -0.191 0.000 0.987 7 K CA -0.586 55.553 56.287 -0.246 0.000 0.865 7 K CB 1.150 33.346 32.500 -0.508 0.000 1.090 7 K HN 0.670 nan 8.250 nan 0.000 0.450 8 L N 4.454 125.603 121.223 -0.123 0.000 2.341 8 L HA 0.467 4.806 4.340 -0.001 0.000 0.278 8 L C -1.385 175.505 176.870 0.033 0.000 1.005 8 L CA -0.779 54.045 54.840 -0.026 0.000 0.818 8 L CB 1.795 43.889 42.059 0.059 0.000 1.259 8 L HN 0.311 nan 8.230 nan 0.000 0.418 9 V N 6.249 126.198 119.914 0.059 0.000 2.495 9 V HA 0.457 4.576 4.120 -0.001 0.000 0.298 9 V C -0.238 175.927 176.094 0.118 0.000 1.031 9 V CA -0.491 61.898 62.300 0.149 0.000 0.871 9 V CB 1.894 33.829 31.823 0.186 0.000 0.988 9 V HN 0.663 nan 8.190 nan 0.000 0.432 10 I N 6.272 126.906 120.570 0.108 0.000 2.404 10 I HA 0.750 4.919 4.170 -0.001 0.000 0.293 10 I C -0.541 175.570 176.117 -0.011 0.000 0.992 10 I CA -0.458 60.863 61.300 0.035 0.000 1.149 10 I CB 1.553 39.572 38.000 0.032 0.000 1.315 10 I HN 0.582 nan 8.210 nan 0.000 0.446 11 V N 3.973 123.829 119.914 -0.097 0.000 3.141 11 V HA 1.122 5.242 4.120 -0.001 0.000 0.312 11 V C -0.273 175.435 176.094 -0.643 0.000 1.157 11 V CA -0.039 62.073 62.300 -0.314 0.000 1.041 11 V CB 1.272 33.005 31.823 -0.149 0.000 1.071 11 V HN 1.095 nan 8.190 nan 0.000 0.441 12 G N 0.422 108.404 108.800 -1.363 0.000 2.353 12 G HA2 0.318 4.277 3.960 -0.001 0.000 0.308 12 G HA3 0.318 4.277 3.960 -0.001 0.000 0.308 12 G C -1.608 172.874 174.900 -0.696 0.000 1.418 12 G CA -0.547 43.803 45.100 -1.251 0.000 0.966 12 G HN 0.961 nan 8.290 nan 0.000 0.638 13 D N -0.792 119.585 120.400 -0.039 0.000 2.364 13 D HA 0.299 4.938 4.640 -0.001 0.000 0.236 13 D C 1.222 177.628 176.300 0.177 0.000 1.221 13 D CA 0.045 54.235 54.000 0.317 0.000 0.891 13 D CB 0.911 41.913 40.800 0.337 0.000 1.190 13 D HN 0.353 nan 8.370 nan 0.000 0.449 14 V N 1.207 121.257 119.914 0.226 0.000 2.617 14 V HA 0.181 4.300 4.120 -0.001 0.000 0.304 14 V C 1.172 177.344 176.094 0.131 0.000 1.040 14 V CA 0.784 63.199 62.300 0.192 0.000 1.149 14 V CB 0.272 32.214 31.823 0.199 0.000 0.914 14 V HN 0.822 nan 8.190 nan 0.000 0.487 15 A N 3.151 126.045 122.820 0.124 0.000 2.798 15 A HA -0.268 4.051 4.320 -0.001 0.000 0.282 15 A C 1.372 178.925 177.584 -0.051 0.000 1.464 15 A CA 1.099 53.112 52.037 -0.040 0.000 0.844 15 A CB -2.197 16.691 19.000 -0.187 0.000 1.006 15 A HN 1.938 nan 8.150 nan 0.000 0.577 16 C N -2.376 116.923 119.300 -0.002 0.000 2.576 16 C HA 0.538 4.997 4.460 -0.001 0.000 0.267 16 C C 1.957 176.918 174.990 -0.048 0.000 1.364 16 C CA 0.367 59.378 59.018 -0.012 0.000 1.723 16 C CB -1.143 26.607 27.740 0.016 0.000 1.778 16 C HN 2.598 nan 8.230 nan 0.000 0.572 17 G N 0.985 109.755 108.800 -0.050 0.000 2.141 17 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.195 17 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.195 17 G C 0.716 175.587 174.900 -0.048 0.000 1.012 17 G CA 0.378 45.448 45.100 -0.051 0.000 0.696 17 G HN 0.589 nan 8.290 nan 0.000 0.508 18 K N -0.526 119.852 120.400 -0.036 0.000 2.001 18 K HA -0.036 4.283 4.320 -0.001 0.000 0.208 18 K C 2.605 179.204 176.600 -0.001 0.000 1.048 18 K CA 1.810 58.081 56.287 -0.025 0.000 0.932 18 K CB -0.308 32.173 32.500 -0.032 0.000 0.715 18 K HN 0.297 nan 8.250 nan 0.000 0.437 19 T N 1.085 115.636 114.554 -0.004 0.000 2.708 19 T HA -0.162 4.187 4.350 -0.001 0.000 0.266 19 T C 2.165 176.793 174.700 -0.120 0.000 1.037 19 T CA 1.232 63.315 62.100 -0.027 0.000 1.146 19 T CB -0.414 68.450 68.868 -0.006 0.000 0.865 19 T HN 0.289 nan 8.240 nan 0.000 0.435 20 C N 0.994 120.188 119.300 -0.176 0.000 2.413 20 C HA 0.002 4.461 4.460 -0.001 0.000 0.277 20 C C 2.619 177.522 174.990 -0.145 0.000 1.265 20 C CA 0.250 59.076 59.018 -0.320 0.000 1.752 20 C CB -1.360 26.063 27.740 -0.528 0.000 1.998 20 C HN 0.481 nan 8.230 nan 0.000 0.489 21 L N 0.538 121.742 121.223 -0.031 0.000 2.046 21 L HA -0.079 4.261 4.340 -0.001 0.000 0.208 21 L C 2.303 179.273 176.870 0.167 0.000 1.077 21 L CA 1.867 56.764 54.840 0.096 0.000 0.747 21 L CB -0.650 41.466 42.059 0.094 0.000 0.896 21 L HN 0.302 nan 8.230 nan 0.000 0.432 22 L N -1.106 120.180 121.223 0.104 0.000 2.056 22 L HA -0.192 4.147 4.340 -0.001 0.000 0.207 22 L C 2.464 179.242 176.870 -0.154 0.000 1.078 22 L CA 0.777 55.659 54.840 0.070 0.000 0.749 22 L CB -0.625 41.485 42.059 0.085 0.000 0.901 22 L HN 0.260 nan 8.230 nan 0.000 0.433 23 I N -0.705 119.703 120.570 -0.270 0.000 2.286 23 I HA -0.178 3.991 4.170 -0.001 0.000 0.245 23 I C 2.612 178.605 176.117 -0.206 0.000 1.104 23 I CA 1.123 62.217 61.300 -0.343 0.000 1.397 23 I CB -0.946 36.836 38.000 -0.363 0.000 1.072 23 I HN 0.038 nan 8.210 nan 0.000 0.417 24 V N 0.963 120.810 119.914 -0.112 0.000 2.407 24 V HA -0.295 3.824 4.120 -0.001 0.000 0.248 24 V C 2.378 178.455 176.094 -0.028 0.000 1.055 24 V CA 1.859 64.146 62.300 -0.022 0.000 1.049 24 V CB -0.663 31.209 31.823 0.082 0.000 0.662 24 V HN 0.322 nan 8.190 nan 0.000 0.455 25 F N 1.644 121.463 119.950 -0.218 0.000 2.149 25 F HA -0.123 4.403 4.527 -0.001 0.000 0.294 25 F C 2.642 178.240 175.800 -0.337 0.000 1.095 25 F CA 1.784 59.571 58.000 -0.355 0.000 1.276 25 F CB -0.493 37.999 39.000 -0.847 0.000 1.023 25 F HN 0.224 nan 8.300 nan 0.000 0.480 26 S N -0.995 114.373 115.700 -0.554 0.000 2.470 26 S HA 0.014 4.483 4.470 -0.001 0.000 0.225 26 S C 1.547 175.925 174.600 -0.370 0.000 1.006 26 S CA 0.721 58.587 58.200 -0.558 0.000 0.934 26 S CB -0.125 62.890 63.200 -0.309 0.000 0.778 26 S HN 0.351 nan 8.310 nan 0.000 0.517 27 K N 0.589 120.816 120.400 -0.288 0.000 2.440 27 K HA 0.279 4.598 4.320 -0.001 0.000 0.207 27 K C -0.417 176.089 176.600 -0.156 0.000 1.112 27 K CA 0.202 56.367 56.287 -0.203 0.000 1.036 27 K CB 0.422 32.812 32.500 -0.183 0.000 0.935 27 K HN 0.125 nan 8.250 nan 0.000 0.564 28 D N 1.539 121.845 120.400 -0.156 0.000 2.772 28 D HA -0.201 4.438 4.640 -0.001 0.000 0.233 28 D C -0.728 175.547 176.300 -0.043 0.000 1.143 28 D CA 1.052 54.998 54.000 -0.089 0.000 0.700 28 D CB -0.623 40.123 40.800 -0.091 0.000 1.076 28 D HN 0.374 nan 8.370 nan 0.000 0.430 29 Q N -0.551 119.223 119.800 -0.043 0.000 2.331 29 Q HA 0.493 4.833 4.340 -0.001 0.000 0.272 29 Q C -0.846 175.171 176.000 0.028 0.000 1.062 29 Q CA -0.710 55.091 55.803 -0.003 0.000 0.806 29 Q CB 2.105 30.817 28.738 -0.043 0.000 1.312 29 Q HN 0.174 nan 8.270 nan 0.000 0.431 30 F N 3.723 123.647 119.950 -0.042 0.000 2.371 30 F HA 0.404 4.930 4.527 -0.001 0.000 0.363 30 F C -2.075 173.711 175.800 -0.024 0.000 1.122 30 F CA -2.130 55.852 58.000 -0.030 0.000 1.129 30 F CB 1.004 39.993 39.000 -0.019 0.000 1.173 30 F HN 0.329 nan 8.300 nan 0.000 0.489 31 P HA -0.079 nan 4.420 nan 0.000 0.257 31 P C 0.281 177.581 177.300 -0.000 0.000 1.162 31 P CA 0.518 63.515 63.100 -0.172 0.000 0.762 31 P CB 0.506 32.049 31.700 -0.261 0.000 0.753 32 E N 1.486 121.723 120.200 0.061 0.000 2.204 32 E HA -0.044 4.306 4.350 -0.001 0.000 0.194 32 E C 0.562 177.222 176.600 0.100 0.000 0.989 32 E CA 1.022 57.486 56.400 0.106 0.000 0.824 32 E CB 0.132 29.872 29.700 0.066 0.000 0.756 32 E HN 0.234 nan 8.360 nan 0.000 0.477 33 V N 0.877 120.831 119.914 0.067 0.000 2.735 33 V HA 0.142 4.262 4.120 -0.001 0.000 0.310 33 V C -0.871 175.285 176.094 0.104 0.000 1.061 33 V CA -1.105 61.244 62.300 0.081 0.000 0.913 33 V CB 1.791 33.638 31.823 0.040 0.000 1.005 33 V HN 0.056 nan 8.190 nan 0.000 0.428 34 Y N 4.617 124.921 120.300 0.007 0.000 2.365 34 Y HA 0.614 5.164 4.550 -0.001 0.000 0.340 34 Y C -0.501 175.399 175.900 0.001 0.000 1.016 34 Y CA -0.761 57.337 58.100 -0.003 0.000 1.196 34 Y CB 1.133 39.606 38.460 0.021 0.000 1.167 34 Y HN 0.332 nan 8.280 nan 0.000 0.509 35 V N 9.262 128.947 119.914 -0.383 0.000 2.447 35 V HA 0.317 4.436 4.120 -0.001 0.000 0.292 35 V C -2.228 173.594 176.094 -0.453 0.000 1.021 35 V CA -1.956 60.090 62.300 -0.425 0.000 0.850 35 V CB 1.352 33.067 31.823 -0.181 0.000 1.005 35 V HN 0.741 nan 8.190 nan 0.000 0.426 36 P HA 0.116 nan 4.420 nan 0.000 0.262 36 P C 0.047 177.290 177.300 -0.097 0.000 1.182 36 P CA 0.482 63.443 63.100 -0.231 0.000 0.761 36 P CB 0.271 31.900 31.700 -0.119 0.000 0.795 37 T N 2.165 116.707 114.554 -0.020 0.000 2.856 37 T HA 0.194 4.543 4.350 -0.001 0.000 0.292 37 T C 1.398 176.047 174.700 -0.085 0.000 0.980 37 T CA -0.498 61.568 62.100 -0.057 0.000 1.091 37 T CB 1.070 69.918 68.868 -0.034 0.000 0.936 37 T HN -0.001 nan 8.240 nan 0.000 0.503 38 V N 1.682 121.471 119.914 -0.208 0.000 2.599 38 V HA 0.434 4.554 4.120 -0.001 0.000 0.237 38 V C -0.102 175.946 176.094 -0.076 0.000 1.081 38 V CA 0.403 62.488 62.300 -0.358 0.000 1.107 38 V CB -0.058 31.439 31.823 -0.543 0.000 0.808 38 V HN 0.835 nan 8.190 nan 0.000 0.486 39 F N 0.259 120.070 119.950 -0.232 0.000 2.651 39 F HA 0.574 5.100 4.527 -0.001 0.000 0.327 39 F C -1.440 174.200 175.800 -0.266 0.000 1.133 39 F CA -0.436 57.426 58.000 -0.230 0.000 1.076 39 F CB 1.333 40.177 39.000 -0.260 0.000 1.315 39 F HN -0.046 nan 8.300 nan 0.000 0.499 40 E N 4.085 123.496 120.200 -1.316 0.000 2.429 40 E HA 0.425 4.775 4.350 -0.001 0.000 0.276 40 E C -1.652 174.047 176.600 -1.502 0.000 0.953 40 E CA -0.963 54.792 56.400 -1.074 0.000 0.787 40 E CB 2.586 31.916 29.700 -0.616 0.000 1.307 40 E HN 0.674 nan 8.360 nan 0.000 0.458 41 N N 0.211 118.145 118.700 -1.277 0.000 2.308 41 N HA 0.432 5.171 4.740 -0.001 0.000 0.283 41 N C -1.415 173.522 175.510 -0.956 0.000 1.105 41 N CA -0.399 52.041 53.050 -1.017 0.000 0.840 41 N CB 1.572 39.667 38.487 -0.653 0.000 1.633 41 N HN 0.320 nan 8.380 nan 0.000 0.476 42 Y N -0.917 119.375 120.300 -0.014 0.000 2.609 42 Y HA 0.617 5.166 4.550 -0.001 0.000 0.342 42 Y C -0.045 175.888 175.900 0.055 0.000 1.058 42 Y CA -1.295 56.803 58.100 -0.002 0.000 1.055 42 Y CB 1.566 40.007 38.460 -0.033 0.000 1.292 42 Y HN 0.468 nan 8.280 nan 0.000 0.476 43 V N -0.758 119.265 119.914 0.183 0.000 2.555 43 V HA 1.034 5.153 4.120 -0.001 0.000 0.302 43 V C -0.526 175.603 176.094 0.058 0.000 1.038 43 V CA -0.814 61.557 62.300 0.120 0.000 0.887 43 V CB 0.926 32.797 31.823 0.079 0.000 0.991 43 V HN 1.073 nan 8.190 nan 0.000 0.434 44 A N 3.201 126.053 122.820 0.054 0.000 2.384 44 A HA 0.848 5.167 4.320 -0.001 0.000 0.312 44 A C -0.887 176.691 177.584 -0.010 0.000 1.113 44 A CA -0.752 51.259 52.037 -0.043 0.000 0.779 44 A CB 1.552 20.554 19.000 0.004 0.000 1.307 44 A HN 0.907 nan 8.150 nan 0.000 0.436 45 D N 0.656 121.008 120.400 -0.079 0.000 2.362 45 D HA 0.619 5.258 4.640 -0.001 0.000 0.247 45 D C -1.202 175.101 176.300 0.006 0.000 1.050 45 D CA 0.148 54.133 54.000 -0.024 0.000 0.839 45 D CB 2.363 43.136 40.800 -0.045 0.000 1.283 45 D HN 0.502 nan 8.370 nan 0.000 0.477 46 I N 0.399 121.008 120.570 0.066 0.000 2.918 46 I HA 0.234 4.404 4.170 -0.001 0.000 0.301 46 I C -1.769 174.393 176.117 0.075 0.000 1.312 46 I CA -0.571 60.794 61.300 0.109 0.000 1.007 46 I CB 2.897 41.034 38.000 0.228 0.000 1.281 46 I HN 0.214 nan 8.210 nan 0.000 0.440 47 E N 5.905 126.147 120.200 0.071 0.000 2.241 47 E HA 0.585 4.934 4.350 -0.001 0.000 0.263 47 E C -1.863 174.769 176.600 0.054 0.000 0.882 47 E CA -0.671 55.760 56.400 0.051 0.000 0.769 47 E CB 2.078 31.799 29.700 0.035 0.000 1.185 47 E HN 0.450 nan 8.360 nan 0.000 0.415 48 V N 1.141 121.083 119.914 0.047 0.000 2.588 48 V HA 0.466 4.585 4.120 -0.001 0.000 0.304 48 V C -0.455 175.659 176.094 0.034 0.000 1.042 48 V CA -0.833 61.493 62.300 0.043 0.000 0.877 48 V CB 1.728 33.577 31.823 0.043 0.000 0.996 48 V HN 0.800 nan 8.190 nan 0.000 0.425 49 D N 3.290 123.709 120.400 0.033 0.000 2.708 49 D HA -0.178 4.461 4.640 -0.001 0.000 0.236 49 D C 1.349 177.663 176.300 0.024 0.000 1.146 49 D CA 1.934 55.952 54.000 0.029 0.000 0.662 49 D CB -1.306 39.512 40.800 0.030 0.000 1.059 49 D HN 2.070 nan 8.370 nan 0.000 0.428 50 G N -0.509 108.305 108.800 0.024 0.000 2.166 50 G HA2 -0.380 3.579 3.960 -0.001 0.000 0.260 50 G HA3 -0.380 3.579 3.960 -0.001 0.000 0.260 50 G C 0.190 175.102 174.900 0.019 0.000 0.986 50 G CA 0.888 45.999 45.100 0.020 0.000 0.683 50 G HN 0.509 nan 8.290 nan 0.000 0.527 51 K N 0.327 120.740 120.400 0.022 0.000 2.274 51 K HA 0.431 4.750 4.320 -0.001 0.000 0.262 51 K C 0.096 176.710 176.600 0.023 0.000 0.961 51 K CA -0.589 55.710 56.287 0.020 0.000 0.833 51 K CB 1.760 34.272 32.500 0.019 0.000 1.102 51 K HN 0.282 nan 8.250 nan 0.000 0.436 52 Q N 2.814 122.626 119.800 0.020 0.000 2.286 52 Q HA 0.276 4.615 4.340 -0.001 0.000 0.257 52 Q C -1.130 174.885 176.000 0.024 0.000 0.941 52 Q CA -0.432 55.385 55.803 0.022 0.000 0.912 52 Q CB 1.037 29.785 28.738 0.017 0.000 1.192 52 Q HN 0.352 nan 8.270 nan 0.000 0.410 53 V N 3.817 123.751 119.914 0.033 0.000 2.709 53 V HA 0.279 4.399 4.120 -0.001 0.000 0.308 53 V C -0.765 175.355 176.094 0.043 0.000 1.062 53 V CA -0.795 61.527 62.300 0.036 0.000 0.901 53 V CB 1.842 33.690 31.823 0.041 0.000 1.003 53 V HN 0.822 nan 8.190 nan 0.000 0.425 54 E N 3.543 123.765 120.200 0.037 0.000 2.035 54 E HA 0.400 4.749 4.350 -0.001 0.000 0.271 54 E C -1.397 175.236 176.600 0.055 0.000 0.953 54 E CA -0.749 55.677 56.400 0.043 0.000 0.777 54 E CB 1.221 30.941 29.700 0.033 0.000 1.104 54 E HN 0.500 nan 8.360 nan 0.000 0.408 55 L N 3.988 125.262 121.223 0.084 0.000 2.281 55 L HA 0.352 4.691 4.340 -0.001 0.000 0.285 55 L C -0.340 176.602 176.870 0.121 0.000 1.074 55 L CA 0.027 54.930 54.840 0.106 0.000 0.817 55 L CB 1.053 43.215 42.059 0.173 0.000 1.168 55 L HN 0.586 nan 8.230 nan 0.000 0.434 56 A N 6.618 129.493 122.820 0.092 0.000 2.309 56 A HA 0.555 4.875 4.320 -0.001 0.000 0.290 56 A C -0.535 177.167 177.584 0.197 0.000 1.206 56 A CA -0.413 51.712 52.037 0.148 0.000 0.850 56 A CB -0.168 18.887 19.000 0.092 0.000 1.118 56 A HN 0.685 nan 8.150 nan 0.000 0.523 57 L N 3.158 124.571 121.223 0.316 0.000 2.272 57 L HA 0.267 4.606 4.340 -0.001 0.000 0.284 57 L C -1.101 176.017 176.870 0.413 0.000 1.045 57 L CA -0.428 54.623 54.840 0.352 0.000 0.842 57 L CB 0.492 42.785 42.059 0.390 0.000 1.224 57 L HN 0.697 nan 8.230 nan 0.000 0.430 58 W N 2.391 123.700 121.300 0.015 0.000 2.342 58 W HA 0.234 4.894 4.660 -0.001 0.000 0.310 58 W C 0.300 176.739 176.519 -0.133 0.000 1.128 58 W CA -0.911 56.389 57.345 -0.076 0.000 1.322 58 W CB 0.540 30.085 29.460 0.142 0.000 1.251 58 W HN 0.323 nan 8.180 nan 0.000 0.439 59 D N 2.437 122.686 120.400 -0.251 0.000 2.280 59 D HA 0.250 4.889 4.640 -0.001 0.000 0.243 59 D C 0.306 176.471 176.300 -0.225 0.000 1.129 59 D CA 0.207 54.104 54.000 -0.172 0.000 0.848 59 D CB 1.011 41.734 40.800 -0.128 0.000 1.107 59 D HN 0.277 nan 8.370 nan 0.000 0.471 60 T N 0.098 114.644 114.554 -0.014 0.000 2.937 60 T HA 0.784 5.133 4.350 -0.001 0.000 0.283 60 T C 0.003 174.740 174.700 0.063 0.000 1.012 60 T CA -1.023 61.120 62.100 0.071 0.000 0.997 60 T CB 1.433 70.363 68.868 0.104 0.000 1.136 60 T HN 0.308 nan 8.240 nan 0.000 0.551 61 A N 0.091 122.992 122.820 0.134 0.000 2.331 61 A HA 0.644 4.964 4.320 -0.001 0.000 0.283 61 A C 1.394 179.124 177.584 0.243 0.000 1.142 61 A CA -0.249 51.905 52.037 0.196 0.000 0.812 61 A CB 0.118 19.306 19.000 0.314 0.000 1.074 61 A HN 1.152 nan 8.150 nan 0.000 0.497 62 G N 0.927 109.862 108.800 0.226 0.000 2.453 62 G HA2 0.046 4.005 3.960 -0.001 0.000 0.215 62 G HA3 0.046 4.005 3.960 -0.001 0.000 0.215 62 G C 0.646 175.768 174.900 0.370 0.000 1.147 62 G CA 0.069 45.338 45.100 0.282 0.000 0.802 62 G HN 0.794 nan 8.290 nan 0.000 0.535 63 Q N 0.224 120.197 119.800 0.289 0.000 2.330 63 Q HA 0.103 4.442 4.340 -0.001 0.000 0.279 63 Q C 0.956 177.029 176.000 0.122 0.000 1.024 63 Q CA -0.041 55.873 55.803 0.185 0.000 0.900 63 Q CB 1.294 30.108 28.738 0.127 0.000 1.221 63 Q HN 0.471 nan 8.270 nan 0.000 0.396 64 E N 2.306 122.534 120.200 0.047 0.000 2.204 64 E HA -0.232 4.118 4.350 -0.001 0.000 0.195 64 E C 0.528 177.071 176.600 -0.095 0.000 0.990 64 E CA 0.878 57.279 56.400 0.001 0.000 0.821 64 E CB 0.305 29.995 29.700 -0.017 0.000 0.750 64 E HN 0.604 nan 8.360 nan 0.000 0.477 65 D N -0.210 120.031 120.400 -0.264 0.000 2.228 65 D HA -0.184 4.455 4.640 -0.001 0.000 0.203 65 D C 0.481 176.449 176.300 -0.554 0.000 0.988 65 D CA 1.110 54.809 54.000 -0.501 0.000 0.864 65 D CB -0.027 40.268 40.800 -0.841 0.000 0.928 65 D HN 0.400 nan 8.370 nan 0.000 0.469 66 Y N 0.407 120.747 120.300 0.066 0.000 2.658 66 Y HA 0.166 4.715 4.550 -0.001 0.000 0.276 66 Y C 1.209 177.152 175.900 0.072 0.000 1.167 66 Y CA -0.803 57.333 58.100 0.061 0.000 1.230 66 Y CB 0.136 38.634 38.460 0.063 0.000 1.144 66 Y HN -0.231 nan 8.280 nan 0.000 0.529 67 D N 0.464 120.943 120.400 0.132 0.000 2.182 67 D HA -0.150 4.489 4.640 -0.001 0.000 0.201 67 D C 1.982 178.350 176.300 0.113 0.000 0.986 67 D CA 1.171 55.249 54.000 0.131 0.000 0.847 67 D CB 0.079 40.927 40.800 0.079 0.000 0.942 67 D HN 0.323 nan 8.370 nan 0.000 0.467 68 R N -0.326 120.231 120.500 0.094 0.000 2.120 68 R HA -0.090 4.250 4.340 -0.001 0.000 0.234 68 R C 2.088 178.413 176.300 0.041 0.000 1.123 68 R CA 0.482 56.625 56.100 0.070 0.000 0.975 68 R CB -0.230 30.107 30.300 0.062 0.000 0.866 68 R HN 0.162 nan 8.270 nan 0.000 0.446 69 L N 0.703 121.958 121.223 0.054 0.000 2.131 69 L HA -0.041 4.298 4.340 -0.001 0.000 0.206 69 L C 2.269 179.090 176.870 -0.081 0.000 1.087 69 L CA 1.497 56.327 54.840 -0.017 0.000 0.767 69 L CB -0.359 41.704 42.059 0.006 0.000 0.917 69 L HN -0.071 nan 8.230 nan 0.000 0.441 70 R N 0.069 120.554 120.500 -0.025 0.000 2.113 70 R HA -0.157 4.183 4.340 -0.001 0.000 0.244 70 R C -0.565 175.505 176.300 -0.384 0.000 1.142 70 R CA 2.222 58.246 56.100 -0.126 0.000 0.953 70 R CB -1.375 28.957 30.300 0.053 0.000 0.860 70 R HN 0.383 nan 8.270 nan 0.000 0.438 71 P HA -0.175 nan 4.420 nan 0.000 0.219 71 P C 0.893 177.957 177.300 -0.393 0.000 1.146 71 P CA 1.359 64.133 63.100 -0.544 0.000 0.808 71 P CB -0.108 31.253 31.700 -0.565 0.000 0.779 72 L N -0.032 121.039 121.223 -0.254 0.000 2.552 72 L HA -0.013 4.326 4.340 -0.001 0.000 0.227 72 L C 2.226 179.014 176.870 -0.136 0.000 1.146 72 L CA 1.182 55.926 54.840 -0.160 0.000 0.858 72 L CB -0.769 41.200 42.059 -0.151 0.000 0.969 72 L HN 0.119 nan 8.230 nan 0.000 0.451 73 S N -2.500 113.063 115.700 -0.227 0.000 2.535 73 S HA 0.008 4.478 4.470 -0.001 0.000 0.214 73 S C 1.538 176.156 174.600 0.031 0.000 0.980 73 S CA -0.218 57.988 58.200 0.011 0.000 0.907 73 S CB -0.140 63.064 63.200 0.007 0.000 0.790 73 S HN 0.294 nan 8.310 nan 0.000 0.510 74 Y N 2.224 122.551 120.300 0.045 0.000 2.269 74 Y HA 0.253 4.803 4.550 -0.001 0.000 0.294 74 Y C -0.488 175.419 175.900 0.011 0.000 1.120 74 Y CA -0.459 57.655 58.100 0.024 0.000 1.159 74 Y CB -2.121 36.336 38.460 -0.006 0.000 1.024 74 Y HN 0.192 nan 8.280 nan 0.000 0.532 75 P HA -0.269 nan 4.420 nan 0.000 0.218 75 P C -0.104 177.216 177.300 0.034 0.000 1.018 75 P CA 2.637 65.796 63.100 0.097 0.000 1.016 75 P CB -0.079 31.668 31.700 0.078 0.000 0.748 76 D N -2.365 118.009 120.400 -0.045 0.000 3.035 76 D HA 0.135 4.774 4.640 -0.001 0.000 0.290 76 D C -0.589 175.622 176.300 -0.148 0.000 1.360 76 D CA 0.011 53.960 54.000 -0.085 0.000 0.862 76 D CB -0.417 40.328 40.800 -0.091 0.000 1.078 76 D HN 0.040 nan 8.370 nan 0.000 0.487 77 T N 0.268 114.766 114.554 -0.094 0.000 2.832 77 T HA 0.076 4.425 4.350 -0.001 0.000 0.296 77 T C 0.801 175.460 174.700 -0.067 0.000 0.968 77 T CA -0.335 61.705 62.100 -0.099 0.000 1.107 77 T CB 1.441 70.314 68.868 0.008 0.000 0.916 77 T HN 0.134 nan 8.240 nan 0.000 0.517 78 D N 1.282 121.628 120.400 -0.089 0.000 2.355 78 D HA 0.161 4.800 4.640 -0.001 0.000 0.206 78 D C 0.339 176.593 176.300 -0.077 0.000 1.010 78 D CA 0.505 54.461 54.000 -0.074 0.000 0.875 78 D CB 0.828 41.581 40.800 -0.079 0.000 0.966 78 D HN 0.274 nan 8.370 nan 0.000 0.512 79 V N 1.302 121.172 119.914 -0.073 0.000 2.924 79 V HA 0.254 4.373 4.120 -0.001 0.000 0.300 79 V C -1.935 174.135 176.094 -0.041 0.000 1.227 79 V CA -0.787 61.462 62.300 -0.084 0.000 0.954 79 V CB 2.612 34.351 31.823 -0.141 0.000 1.055 79 V HN -0.171 nan 8.190 nan 0.000 0.429 80 I N 6.559 127.116 120.570 -0.021 0.000 2.377 80 I HA 0.451 4.621 4.170 -0.001 0.000 0.293 80 I C -0.429 175.676 176.117 -0.019 0.000 0.987 80 I CA -0.523 60.791 61.300 0.024 0.000 1.185 80 I CB 1.795 39.842 38.000 0.078 0.000 1.341 80 I HN 0.488 nan 8.210 nan 0.000 0.455 81 L N 6.793 127.996 121.223 -0.033 0.000 2.283 81 L HA 0.446 4.785 4.340 -0.001 0.000 0.281 81 L C -0.053 176.788 176.870 -0.048 0.000 1.033 81 L CA -0.184 54.602 54.840 -0.090 0.000 0.848 81 L CB 1.229 43.185 42.059 -0.171 0.000 1.226 81 L HN 0.514 nan 8.230 nan 0.000 0.429 82 M N 3.646 123.242 119.600 -0.007 0.000 2.113 82 M HA 0.376 4.855 4.480 -0.001 0.000 0.352 82 M C -0.965 175.342 176.300 0.012 0.000 1.170 82 M CA -0.148 55.159 55.300 0.011 0.000 1.053 82 M CB 0.779 33.444 32.600 0.108 0.000 1.601 82 M HN 0.606 nan 8.290 nan 0.000 0.459 83 C N 4.984 124.237 119.300 -0.078 0.000 2.486 83 C HA 0.888 5.347 4.460 -0.001 0.000 0.348 83 C C -0.584 174.451 174.990 0.074 0.000 1.203 83 C CA -0.665 58.319 59.018 -0.057 0.000 1.911 83 C CB 1.272 28.923 27.740 -0.148 0.000 2.340 83 C HN 0.903 nan 8.230 nan 0.000 0.511 84 F N -0.759 119.181 119.950 -0.015 0.000 2.693 84 F HA 0.702 5.228 4.527 -0.001 0.000 0.309 84 F C -0.694 175.125 175.800 0.032 0.000 1.129 84 F CA -0.646 57.372 58.000 0.031 0.000 0.948 84 F CB 1.030 40.080 39.000 0.083 0.000 1.315 84 F HN 0.446 nan 8.300 nan 0.000 0.447 85 S N 1.701 117.487 115.700 0.143 0.000 2.489 85 S HA 0.503 4.972 4.470 -0.001 0.000 0.291 85 S C 0.830 175.525 174.600 0.159 0.000 1.151 85 S CA -0.772 57.433 58.200 0.008 0.000 1.082 85 S CB 0.785 64.006 63.200 0.035 0.000 1.019 85 S HN 0.738 nan 8.310 nan 0.000 0.492 86 I N 2.619 123.210 120.570 0.035 0.000 2.567 86 I HA -0.115 4.055 4.170 -0.001 0.000 0.257 86 I C 1.649 177.842 176.117 0.127 0.000 1.184 86 I CA 1.111 62.499 61.300 0.147 0.000 1.451 86 I CB -0.103 37.934 38.000 0.062 0.000 1.089 86 I HN 0.714 nan 8.210 nan 0.000 0.441 87 D N -0.595 119.854 120.400 0.080 0.000 2.342 87 D HA -0.019 4.621 4.640 -0.001 0.000 0.221 87 D C 0.502 176.838 176.300 0.060 0.000 1.101 87 D CA 0.171 54.202 54.000 0.052 0.000 0.837 87 D CB 0.347 41.157 40.800 0.017 0.000 0.938 87 D HN 0.050 nan 8.370 nan 0.000 0.508 88 S N 0.433 116.198 115.700 0.108 0.000 2.620 88 S HA 0.406 4.875 4.470 -0.001 0.000 0.244 88 S C -2.343 172.334 174.600 0.129 0.000 1.192 88 S CA -1.109 57.154 58.200 0.104 0.000 1.148 88 S CB 1.709 64.972 63.200 0.106 0.000 1.106 88 S HN -0.257 nan 8.310 nan 0.000 0.474 89 P HA -0.026 nan 4.420 nan 0.000 0.220 89 P C 0.643 177.965 177.300 0.037 0.000 1.148 89 P CA 0.800 63.928 63.100 0.047 0.000 0.803 89 P CB 0.182 31.897 31.700 0.024 0.000 0.782 90 D N -0.937 119.497 120.400 0.056 0.000 2.144 90 D HA -0.118 4.521 4.640 -0.001 0.000 0.200 90 D C 2.053 178.410 176.300 0.095 0.000 0.978 90 D CA 1.606 55.642 54.000 0.059 0.000 0.833 90 D CB -0.682 40.154 40.800 0.059 0.000 0.961 90 D HN 0.235 nan 8.370 nan 0.000 0.470 91 S N 0.217 116.002 115.700 0.141 0.000 2.428 91 S HA -0.055 4.414 4.470 -0.001 0.000 0.230 91 S C 1.895 176.622 174.600 0.212 0.000 1.014 91 S CA 0.216 58.548 58.200 0.220 0.000 0.957 91 S CB -0.284 63.068 63.200 0.253 0.000 0.784 91 S HN 0.223 nan 8.310 nan 0.000 0.499 92 L N 1.026 122.287 121.223 0.063 0.000 2.209 92 L HA 0.145 4.485 4.340 -0.001 0.000 0.207 92 L C 2.451 179.249 176.870 -0.120 0.000 1.094 92 L CA 1.950 56.650 54.840 -0.235 0.000 0.790 92 L CB -0.666 41.103 42.059 -0.484 0.000 0.932 92 L HN 0.350 nan 8.230 nan 0.000 0.447 93 E N 0.483 120.662 120.200 -0.034 0.000 2.274 93 E HA -0.156 4.193 4.350 -0.001 0.000 0.194 93 E C 1.605 178.217 176.600 0.019 0.000 0.996 93 E CA 0.795 57.183 56.400 -0.020 0.000 0.840 93 E CB -0.071 29.622 29.700 -0.012 0.000 0.772 93 E HN 0.376 nan 8.360 nan 0.000 0.491 94 N N 0.165 118.914 118.700 0.083 0.000 2.467 94 N HA -0.022 4.717 4.740 -0.001 0.000 0.184 94 N C 1.192 176.803 175.510 0.168 0.000 1.106 94 N CA 0.185 53.290 53.050 0.091 0.000 0.892 94 N CB 0.097 38.679 38.487 0.159 0.000 0.969 94 N HN 0.223 nan 8.380 nan 0.000 0.454 95 I N 2.022 122.724 120.570 0.220 0.000 2.113 95 I HA -0.163 4.006 4.170 -0.001 0.000 0.238 95 I C -0.579 175.630 176.117 0.153 0.000 1.070 95 I CA 1.580 63.042 61.300 0.270 0.000 1.332 95 I CB -2.156 35.926 38.000 0.136 0.000 1.044 95 I HN 0.061 nan 8.210 nan 0.000 0.402 96 P HA -0.069 nan 4.420 nan 0.000 0.227 96 P C 1.353 178.651 177.300 -0.003 0.000 1.161 96 P CA 1.158 64.274 63.100 0.028 0.000 0.788 96 P CB 0.300 32.000 31.700 -0.000 0.000 0.822 97 E N 0.421 120.607 120.200 -0.024 0.000 2.051 97 E HA -0.100 4.249 4.350 -0.001 0.000 0.189 97 E C 2.145 178.668 176.600 -0.128 0.000 0.979 97 E CA 1.300 57.661 56.400 -0.066 0.000 0.803 97 E CB -0.059 29.602 29.700 -0.065 0.000 0.761 97 E HN 0.144 nan 8.360 nan 0.000 0.451 98 K N -1.794 118.470 120.400 -0.227 0.000 2.353 98 K HA 0.035 4.354 4.320 -0.001 0.000 0.206 98 K C 1.830 178.197 176.600 -0.388 0.000 1.191 98 K CA 0.161 56.192 56.287 -0.427 0.000 0.897 98 K CB -0.342 31.697 32.500 -0.768 0.000 1.283 98 K HN 0.061 nan 8.250 nan 0.000 0.477 99 W N 1.689 123.045 121.300 0.093 0.000 2.355 99 W HA -0.103 4.556 4.660 -0.002 0.000 0.309 99 W C 2.183 178.759 176.519 0.095 0.000 1.206 99 W CA 1.344 58.759 57.345 0.117 0.000 1.284 99 W CB -0.636 28.901 29.460 0.129 0.000 1.145 99 W HN 0.090 nan 8.180 nan 0.000 0.502 100 T N 0.500 115.204 114.554 0.249 0.000 2.708 100 T HA -0.154 4.196 4.350 -0.001 0.000 0.266 100 T C -0.671 174.086 174.700 0.095 0.000 1.037 100 T CA 1.715 63.908 62.100 0.155 0.000 1.146 100 T CB -1.691 67.242 68.868 0.109 0.000 0.865 100 T HN -0.039 nan 8.240 nan 0.000 0.435 101 P HA -0.063 nan 4.420 nan 0.000 0.216 101 P C 1.455 178.779 177.300 0.040 0.000 1.150 101 P CA 1.059 64.170 63.100 0.018 0.000 0.837 101 P CB 0.020 31.705 31.700 -0.026 0.000 0.786 102 E N -0.414 119.838 120.200 0.087 0.000 2.047 102 E HA -0.128 4.221 4.350 -0.001 0.000 0.191 102 E C 1.791 178.485 176.600 0.157 0.000 0.987 102 E CA 1.084 57.598 56.400 0.189 0.000 0.799 102 E CB -0.360 29.515 29.700 0.291 0.000 0.752 102 E HN -0.081 nan 8.360 nan 0.000 0.449 103 V N 1.685 121.652 119.914 0.090 0.000 2.295 103 V HA -0.232 3.887 4.120 -0.001 0.000 0.246 103 V C 2.341 178.408 176.094 -0.046 0.000 1.049 103 V CA 1.731 63.994 62.300 -0.062 0.000 1.024 103 V CB -0.459 31.403 31.823 0.065 0.000 0.648 103 V HN 0.203 nan 8.190 nan 0.000 0.447 104 K N -0.249 120.158 120.400 0.011 0.000 2.097 104 K HA -0.212 4.107 4.320 -0.001 0.000 0.206 104 K C 2.112 178.686 176.600 -0.043 0.000 1.049 104 K CA 1.886 58.170 56.287 -0.005 0.000 0.933 104 K CB -0.583 31.925 32.500 0.014 0.000 0.717 104 K HN 0.675 nan 8.250 nan 0.000 0.442 105 H N -0.395 118.580 119.070 -0.159 0.000 2.357 105 H HA -0.041 4.514 4.556 -0.001 0.000 0.301 105 H C 1.526 176.635 175.328 -0.366 0.000 1.082 105 H CA 1.693 57.561 56.048 -0.300 0.000 1.342 105 H CB -0.032 29.458 29.762 -0.453 0.000 1.389 105 H HN 0.056 nan 8.280 nan 0.000 0.511 106 F N -1.134 118.701 119.950 -0.192 0.000 2.473 106 F HA 0.178 4.704 4.527 -0.001 0.000 0.294 106 F C 1.058 176.743 175.800 -0.191 0.000 1.103 106 F CA 0.229 58.095 58.000 -0.224 0.000 1.442 106 F CB 0.394 39.254 39.000 -0.232 0.000 1.097 106 F HN 0.138 nan 8.300 nan 0.000 0.547 107 C N 2.214 121.491 119.300 -0.039 0.000 3.401 107 C HA 0.329 4.788 4.460 -0.001 0.000 0.204 107 C C -2.218 172.757 174.990 -0.026 0.000 1.522 107 C CA -1.562 57.445 59.018 -0.020 0.000 1.409 107 C CB -0.870 26.863 27.740 -0.011 0.000 1.967 107 C HN -0.008 nan 8.230 nan 0.000 0.496 108 P HA 0.195 nan 4.420 nan 0.000 0.271 108 P C 0.195 177.489 177.300 -0.010 0.000 1.216 108 P CA 0.879 63.962 63.100 -0.029 0.000 0.776 108 P CB 0.661 32.331 31.700 -0.049 0.000 0.881 109 N N -1.425 117.278 118.700 0.005 0.000 2.967 109 N HA -0.117 4.622 4.740 -0.001 0.000 0.212 109 N C -0.199 175.323 175.510 0.021 0.000 0.884 109 N CA 0.705 53.764 53.050 0.015 0.000 1.030 109 N CB -1.940 36.552 38.487 0.008 0.000 1.018 109 N HN 0.240 nan 8.380 nan 0.000 0.596 110 V N 3.163 123.087 119.914 0.015 0.000 2.488 110 V HA 0.227 4.346 4.120 -0.001 0.000 0.277 110 V C -1.727 174.380 176.094 0.022 0.000 1.046 110 V CA -0.854 61.453 62.300 0.011 0.000 0.986 110 V CB 0.849 32.678 31.823 0.011 0.000 0.989 110 V HN -0.046 nan 8.190 nan 0.000 0.475 111 P HA 0.165 nan 4.420 nan 0.000 0.262 111 P C -0.581 176.721 177.300 0.003 0.000 1.182 111 P CA 0.436 63.542 63.100 0.010 0.000 0.761 111 P CB 0.313 31.921 31.700 -0.153 0.000 0.795 112 I N 4.184 124.800 120.570 0.078 0.000 2.436 112 I HA 0.333 4.503 4.170 -0.001 0.000 0.289 112 I C -0.232 175.950 176.117 0.108 0.000 1.010 112 I CA -0.781 60.565 61.300 0.076 0.000 1.098 112 I CB 1.592 39.651 38.000 0.099 0.000 1.266 112 I HN 0.118 nan 8.210 nan 0.000 0.434 113 I N 6.897 127.495 120.570 0.048 0.000 2.355 113 I HA 0.230 4.399 4.170 -0.001 0.000 0.288 113 I C -0.393 175.762 176.117 0.064 0.000 0.999 113 I CA -0.449 60.885 61.300 0.058 0.000 1.163 113 I CB 1.497 39.469 38.000 -0.048 0.000 1.316 113 I HN 0.334 nan 8.210 nan 0.000 0.454 114 L N 8.819 130.138 121.223 0.160 0.000 2.361 114 L HA 0.450 4.789 4.340 -0.001 0.000 0.278 114 L C -0.542 176.428 176.870 0.166 0.000 1.113 114 L CA 0.252 55.245 54.840 0.254 0.000 0.849 114 L CB 0.677 42.984 42.059 0.414 0.000 1.155 114 L HN 0.340 nan 8.230 nan 0.000 0.452 115 V N 4.853 124.794 119.914 0.044 0.000 2.448 115 V HA 0.577 4.697 4.120 -0.001 0.000 0.295 115 V C 0.639 176.447 176.094 -0.477 0.000 1.025 115 V CA -0.490 61.683 62.300 -0.211 0.000 0.859 115 V CB 1.352 33.025 31.823 -0.249 0.000 0.988 115 V HN 0.905 nan 8.190 nan 0.000 0.431 116 G N 3.601 112.034 108.800 -0.612 0.000 2.457 116 G HA2 0.335 4.294 3.960 -0.001 0.000 0.316 116 G HA3 0.335 4.294 3.960 -0.001 0.000 0.316 116 G C -0.162 174.408 174.900 -0.551 0.000 1.030 116 G CA -0.379 44.138 45.100 -0.972 0.000 1.073 116 G HN 0.568 nan 8.290 nan 0.000 0.430 117 N N 1.122 119.510 118.700 -0.519 0.000 2.408 117 N HA 0.235 4.974 4.740 -0.001 0.000 0.260 117 N C 0.548 175.965 175.510 -0.155 0.000 1.242 117 N CA -0.255 52.642 53.050 -0.254 0.000 0.959 117 N CB 0.694 39.068 38.487 -0.189 0.000 1.201 117 N HN 0.550 nan 8.380 nan 0.000 0.511 118 K N -0.469 119.888 120.400 -0.072 0.000 3.096 118 K HA -0.238 4.081 4.320 -0.001 0.000 0.266 118 K C 0.655 177.239 176.600 -0.026 0.000 1.043 118 K CA 0.427 56.699 56.287 -0.025 0.000 0.758 118 K CB -0.795 31.697 32.500 -0.013 0.000 1.260 118 K HN 0.545 nan 8.250 nan 0.000 0.481 119 K N 1.755 122.133 120.400 -0.037 0.000 2.211 119 K HA -0.196 4.124 4.320 -0.001 0.000 0.204 119 K C 1.519 178.115 176.600 -0.006 0.000 1.047 119 K CA 2.057 58.331 56.287 -0.021 0.000 0.935 119 K CB 0.038 32.519 32.500 -0.031 0.000 0.728 119 K HN 0.505 nan 8.250 nan 0.000 0.452 120 D N 0.314 120.708 120.400 -0.009 0.000 2.350 120 D HA -0.175 4.464 4.640 -0.001 0.000 0.216 120 D C 1.605 177.904 176.300 -0.002 0.000 0.968 120 D CA 0.641 54.635 54.000 -0.009 0.000 0.894 120 D CB -0.045 40.742 40.800 -0.022 0.000 0.909 120 D HN 0.325 nan 8.370 nan 0.000 0.520 121 L N -0.086 121.139 121.223 0.003 0.000 2.558 121 L HA 0.137 4.476 4.340 -0.001 0.000 0.225 121 L C 2.695 179.573 176.870 0.013 0.000 1.128 121 L CA -0.163 54.682 54.840 0.008 0.000 0.868 121 L CB -0.174 41.889 42.059 0.007 0.000 1.006 121 L HN -0.063 nan 8.230 nan 0.000 0.454 122 R N 0.999 121.510 120.500 0.018 0.000 2.091 122 R HA -0.133 4.207 4.340 -0.001 0.000 0.238 122 R C 1.468 177.780 176.300 0.021 0.000 1.136 122 R CA 1.620 57.736 56.100 0.027 0.000 0.959 122 R CB 0.055 30.375 30.300 0.034 0.000 0.856 122 R HN 0.328 nan 8.270 nan 0.000 0.437 123 N N 0.537 119.247 118.700 0.017 0.000 2.270 123 N HA -0.037 4.702 4.740 -0.001 0.000 0.198 123 N C -0.837 174.684 175.510 0.017 0.000 1.117 123 N CA 0.118 53.178 53.050 0.016 0.000 0.845 123 N CB 0.268 38.763 38.487 0.014 0.000 0.980 123 N HN 0.278 nan 8.380 nan 0.000 0.486 124 D N 1.001 121.412 120.400 0.018 0.000 2.358 124 D HA -0.020 4.620 4.640 -0.001 0.000 0.258 124 D C 1.297 177.618 176.300 0.035 0.000 1.223 124 D CA -0.061 53.956 54.000 0.028 0.000 0.886 124 D CB 1.047 41.865 40.800 0.030 0.000 1.120 124 D HN -0.068 nan 8.370 nan 0.000 0.482 125 E N 2.876 123.105 120.200 0.048 0.000 2.085 125 E HA -0.293 4.056 4.350 -0.001 0.000 0.194 125 E C 1.494 178.145 176.600 0.085 0.000 0.994 125 E CA 1.559 57.991 56.400 0.054 0.000 0.801 125 E CB -0.181 29.549 29.700 0.050 0.000 0.743 125 E HN 0.758 nan 8.360 nan 0.000 0.453 126 H N -1.090 117.982 119.070 0.004 0.000 2.387 126 H HA -0.092 4.463 4.556 -0.001 0.000 0.299 126 H C 1.482 176.815 175.328 0.009 0.000 1.090 126 H CA 1.729 57.781 56.048 0.006 0.000 1.332 126 H CB 0.208 29.972 29.762 0.003 0.000 1.386 126 H HN 0.219 nan 8.280 nan 0.000 0.516 127 T N 0.755 115.236 114.554 -0.121 0.000 2.788 127 T HA -0.100 4.249 4.350 -0.001 0.000 0.268 127 T C 2.106 176.745 174.700 -0.101 0.000 1.044 127 T CA 1.122 63.124 62.100 -0.164 0.000 1.139 127 T CB -0.079 68.751 68.868 -0.063 0.000 0.867 127 T HN 0.419 nan 8.240 nan 0.000 0.454 128 R N 0.777 121.252 120.500 -0.041 0.000 2.073 128 R HA 0.026 4.365 4.340 -0.001 0.000 0.234 128 R C 2.749 179.037 176.300 -0.020 0.000 1.134 128 R CA 1.232 57.322 56.100 -0.017 0.000 0.952 128 R CB -0.218 30.085 30.300 0.005 0.000 0.850 128 R HN 0.308 nan 8.270 nan 0.000 0.433 129 R N 0.311 120.804 120.500 -0.012 0.000 2.120 129 R HA -0.094 4.245 4.340 -0.001 0.000 0.234 129 R C 2.131 178.419 176.300 -0.020 0.000 1.123 129 R CA 0.984 57.087 56.100 0.004 0.000 0.975 129 R CB 0.002 30.333 30.300 0.052 0.000 0.866 129 R HN 0.212 nan 8.270 nan 0.000 0.446 130 E N 0.493 120.641 120.200 -0.087 0.000 2.046 130 E HA -0.122 4.228 4.350 -0.001 0.000 0.190 130 E C 1.953 178.520 176.600 -0.054 0.000 0.982 130 E CA 0.870 57.213 56.400 -0.094 0.000 0.800 130 E CB -0.108 29.464 29.700 -0.213 0.000 0.756 130 E HN 0.120 nan 8.360 nan 0.000 0.449 131 L N 0.911 122.100 121.223 -0.056 0.000 2.201 131 L HA -0.065 4.274 4.340 -0.001 0.000 0.212 131 L C 2.229 179.092 176.870 -0.012 0.000 1.105 131 L CA 1.332 56.156 54.840 -0.026 0.000 0.775 131 L CB -0.966 41.081 42.059 -0.020 0.000 0.913 131 L HN 0.024 nan 8.230 nan 0.000 0.440 132 A N -0.753 122.060 122.820 -0.012 0.000 1.902 132 A HA -0.229 4.091 4.320 -0.001 0.000 0.217 132 A C 2.333 179.917 177.584 0.001 0.000 1.181 132 A CA 1.620 53.656 52.037 -0.002 0.000 0.623 132 A CB -0.342 18.659 19.000 0.002 0.000 0.818 132 A HN 0.387 nan 8.150 nan 0.000 0.443 133 K N -0.790 119.610 120.400 0.000 0.000 2.009 133 K HA -0.096 4.223 4.320 -0.001 0.000 0.210 133 K C 1.485 178.088 176.600 0.004 0.000 1.049 133 K CA 1.519 57.808 56.287 0.004 0.000 0.929 133 K CB -0.295 32.209 32.500 0.006 0.000 0.714 133 K HN 0.339 nan 8.250 nan 0.000 0.440 134 M N 1.183 120.784 119.600 0.002 0.000 2.740 134 M HA -0.007 4.473 4.480 -0.001 0.000 0.230 134 M C -0.232 176.071 176.300 0.004 0.000 1.100 134 M CA 0.963 56.265 55.300 0.004 0.000 1.047 134 M CB -0.949 31.653 32.600 0.004 0.000 1.652 134 M HN 0.157 nan 8.290 nan 0.000 0.528 135 K N 0.143 120.545 120.400 0.003 0.000 3.129 135 K HA -0.218 4.101 4.320 -0.001 0.000 0.273 135 K C -0.165 176.437 176.600 0.003 0.000 1.123 135 K CA 0.651 56.940 56.287 0.003 0.000 0.800 135 K CB -1.635 30.867 32.500 0.003 0.000 1.238 135 K HN 0.537 nan 8.250 nan 0.000 0.492 136 Q N 0.034 119.836 119.800 0.003 0.000 2.873 136 Q HA 0.557 4.896 4.340 -0.001 0.000 0.297 136 Q C -0.752 175.251 176.000 0.005 0.000 1.064 136 Q CA -1.135 54.671 55.803 0.004 0.000 0.816 136 Q CB 2.036 30.778 28.738 0.007 0.000 1.481 136 Q HN 0.328 nan 8.270 nan 0.000 0.488 137 E N -0.702 119.504 120.200 0.009 0.000 2.390 137 E HA 0.412 4.761 4.350 -0.001 0.000 0.280 137 E C -2.877 173.737 176.600 0.024 0.000 0.992 137 E CA -2.115 54.293 56.400 0.012 0.000 0.790 137 E CB 1.558 31.265 29.700 0.012 0.000 1.248 137 E HN 0.205 nan 8.360 nan 0.000 0.447 138 P HA -0.068 nan 4.420 nan 0.000 0.266 138 P C 0.239 177.580 177.300 0.068 0.000 1.193 138 P CA -0.217 62.913 63.100 0.051 0.000 0.770 138 P CB 0.463 32.190 31.700 0.044 0.000 0.836 139 V N 3.246 123.226 119.914 0.110 0.000 2.673 139 V HA -0.047 4.073 4.120 -0.001 0.000 0.303 139 V C 1.077 177.247 176.094 0.127 0.000 1.046 139 V CA 0.581 62.960 62.300 0.131 0.000 1.126 139 V CB -0.526 31.450 31.823 0.256 0.000 0.934 139 V HN 0.502 nan 8.190 nan 0.000 0.487 140 K N 6.017 126.468 120.400 0.085 0.000 2.098 140 K HA 0.377 4.696 4.320 -0.001 0.000 0.261 140 K C -1.733 174.927 176.600 0.100 0.000 0.987 140 K CA -2.020 54.313 56.287 0.076 0.000 0.916 140 K CB 0.724 33.245 32.500 0.035 0.000 1.039 140 K HN 0.217 nan 8.250 nan 0.000 0.455 141 P HA -0.158 nan 4.420 nan 0.000 0.216 141 P C 0.140 177.465 177.300 0.040 0.000 1.150 141 P CA 1.250 64.454 63.100 0.173 0.000 0.837 141 P CB 0.379 32.171 31.700 0.153 0.000 0.786 142 E N -0.304 119.897 120.200 0.002 0.000 2.072 142 E HA -0.166 4.183 4.350 -0.001 0.000 0.191 142 E C 1.910 178.441 176.600 -0.115 0.000 0.985 142 E CA 1.158 57.528 56.400 -0.049 0.000 0.801 142 E CB -0.748 28.937 29.700 -0.025 0.000 0.750 142 E HN 0.410 nan 8.360 nan 0.000 0.452 143 E N -0.121 120.020 120.200 -0.099 0.000 2.077 143 E HA -0.107 4.242 4.350 -0.001 0.000 0.193 143 E C 2.173 178.624 176.600 -0.248 0.000 0.989 143 E CA 1.054 57.373 56.400 -0.135 0.000 0.800 143 E CB -0.283 29.363 29.700 -0.090 0.000 0.746 143 E HN 0.368 nan 8.360 nan 0.000 0.452 144 G N 0.940 109.554 108.800 -0.310 0.000 2.408 144 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.217 144 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.217 144 G C 1.558 175.811 174.900 -1.077 0.000 1.150 144 G CA 0.366 45.112 45.100 -0.590 0.000 0.776 144 G HN 0.068 nan 8.290 nan 0.000 0.542 145 R N 0.119 120.049 120.500 -0.950 0.000 2.115 145 R HA -0.052 4.287 4.340 -0.001 0.000 0.230 145 R C 1.845 177.977 176.300 -0.280 0.000 1.111 145 R CA 1.370 57.121 56.100 -0.581 0.000 0.976 145 R CB -0.093 30.064 30.300 -0.240 0.000 0.870 145 R HN 0.185 nan 8.270 nan 0.000 0.445 146 D N 0.273 120.532 120.400 -0.236 0.000 2.097 146 D HA -0.174 4.466 4.640 -0.001 0.000 0.197 146 D C 1.677 177.897 176.300 -0.133 0.000 0.984 146 D CA 1.144 55.058 54.000 -0.144 0.000 0.826 146 D CB -0.147 40.581 40.800 -0.121 0.000 0.973 146 D HN 0.116 nan 8.370 nan 0.000 0.460 147 M N 0.959 120.454 119.600 -0.176 0.000 2.149 147 M HA -0.068 4.411 4.480 -0.001 0.000 0.261 147 M C 1.830 178.087 176.300 -0.072 0.000 1.064 147 M CA 1.109 56.329 55.300 -0.133 0.000 1.102 147 M CB -0.399 32.084 32.600 -0.194 0.000 1.369 147 M HN -0.002 nan 8.290 nan 0.000 0.408 148 A N -0.176 122.594 122.820 -0.084 0.000 1.877 148 A HA -0.214 4.105 4.320 -0.001 0.000 0.216 148 A C 1.986 179.577 177.584 0.012 0.000 1.186 148 A CA 2.279 54.327 52.037 0.019 0.000 0.620 148 A CB -1.209 17.831 19.000 0.066 0.000 0.822 148 A HN 0.712 nan 8.150 nan 0.000 0.443 149 N N -1.083 117.602 118.700 -0.024 0.000 2.120 149 N HA -0.161 4.579 4.740 -0.001 0.000 0.188 149 N C 2.039 177.540 175.510 -0.014 0.000 1.024 149 N CA 1.196 54.235 53.050 -0.019 0.000 0.852 149 N CB -0.187 38.279 38.487 -0.034 0.000 1.003 149 N HN 0.474 nan 8.380 nan 0.000 0.424 150 R N 1.439 121.925 120.500 -0.024 0.000 2.091 150 R HA -0.099 4.240 4.340 -0.001 0.000 0.238 150 R C 1.886 178.186 176.300 -0.000 0.000 1.136 150 R CA 1.284 57.373 56.100 -0.018 0.000 0.959 150 R CB -0.259 30.023 30.300 -0.030 0.000 0.856 150 R HN 0.415 nan 8.270 nan 0.000 0.437 151 I N -2.798 117.780 120.570 0.014 0.000 3.793 151 I HA 0.305 4.474 4.170 -0.001 0.000 0.315 151 I C 0.600 176.742 176.117 0.042 0.000 1.275 151 I CA 0.545 61.865 61.300 0.034 0.000 1.214 151 I CB 0.194 38.228 38.000 0.057 0.000 1.018 151 I HN 0.228 nan 8.210 nan 0.000 0.439 152 G N 2.074 110.893 108.800 0.033 0.000 2.295 152 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.287 152 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.287 152 G C 0.320 175.258 174.900 0.063 0.000 1.055 152 G CA 0.168 45.289 45.100 0.035 0.000 0.922 152 G HN 0.957 nan 8.290 nan 0.000 0.503 153 A N -0.698 122.170 122.820 0.081 0.000 2.351 153 A HA 0.699 5.018 4.320 -0.001 0.000 0.257 153 A C 1.014 178.688 177.584 0.150 0.000 1.087 153 A CA 0.497 52.612 52.037 0.130 0.000 0.798 153 A CB 0.449 19.538 19.000 0.149 0.000 1.033 153 A HN 1.139 nan 8.150 nan 0.000 0.488 154 F N 1.549 121.519 119.950 0.032 0.000 2.216 154 F HA 0.214 4.740 4.527 -0.001 0.000 0.300 154 F C 1.172 176.989 175.800 0.029 0.000 1.085 154 F CA 1.911 59.924 58.000 0.021 0.000 1.326 154 F CB 0.098 39.102 39.000 0.007 0.000 1.027 154 F HN 0.766 nan 8.300 nan 0.000 0.497 155 G N -2.179 106.777 108.800 0.260 0.000 2.495 155 G HA2 0.351 4.310 3.960 -0.001 0.000 0.294 155 G HA3 0.351 4.310 3.960 -0.001 0.000 0.294 155 G C -2.499 172.535 174.900 0.224 0.000 1.397 155 G CA -0.559 44.652 45.100 0.184 0.000 0.790 155 G HN 0.024 nan 8.290 nan 0.000 0.486 156 Y N 0.834 121.171 120.300 0.062 0.000 2.373 156 Y HA 0.818 5.367 4.550 -0.001 0.000 0.336 156 Y C -0.876 175.047 175.900 0.038 0.000 0.979 156 Y CA -1.353 56.786 58.100 0.064 0.000 1.080 156 Y CB 1.770 40.274 38.460 0.073 0.000 1.190 156 Y HN 0.500 nan 8.280 nan 0.000 0.446 157 M N 4.767 123.950 119.600 -0.695 0.000 2.501 157 M HA 0.420 4.899 4.480 -0.001 0.000 0.293 157 M C -1.230 174.647 176.300 -0.705 0.000 1.192 157 M CA -0.702 54.252 55.300 -0.577 0.000 0.886 157 M CB 2.402 34.822 32.600 -0.300 0.000 1.710 157 M HN 0.704 nan 8.290 nan 0.000 0.457 158 E N 1.156 121.075 120.200 -0.467 0.000 2.227 158 E HA 0.771 5.120 4.350 -0.001 0.000 0.268 158 E C -1.031 175.451 176.600 -0.196 0.000 0.907 158 E CA -0.665 55.540 56.400 -0.325 0.000 0.786 158 E CB 2.721 32.306 29.700 -0.192 0.000 1.191 158 E HN 0.911 nan 8.360 nan 0.000 0.411 159 C N -0.549 118.656 119.300 -0.159 0.000 3.306 159 C HA 0.763 5.222 4.460 -0.001 0.000 0.335 159 C C -0.984 173.971 174.990 -0.058 0.000 1.382 159 C CA -0.921 58.043 59.018 -0.089 0.000 1.254 159 C CB 1.253 28.944 27.740 -0.082 0.000 1.555 159 C HN 0.611 nan 8.230 nan 0.000 0.463 160 S N 0.059 115.753 115.700 -0.011 0.000 2.756 160 S HA 0.647 5.116 4.470 -0.001 0.000 0.303 160 S C 0.688 175.330 174.600 0.071 0.000 1.135 160 S CA 0.350 58.560 58.200 0.018 0.000 1.066 160 S CB 1.233 64.436 63.200 0.004 0.000 1.008 160 S HN 2.122 nan 8.310 nan 0.000 0.482 161 A N 5.077 127.975 122.820 0.130 0.000 1.972 161 A HA -0.028 4.291 4.320 -0.001 0.000 0.219 161 A C 2.014 179.789 177.584 0.319 0.000 1.169 161 A CA 1.640 53.809 52.037 0.221 0.000 0.635 161 A CB -0.459 18.673 19.000 0.220 0.000 0.810 161 A HN 0.835 nan 8.150 nan 0.000 0.446 162 K N -0.351 120.179 120.400 0.216 0.000 2.002 162 K HA -0.155 4.164 4.320 -0.001 0.000 0.209 162 K C 1.898 178.432 176.600 -0.109 0.000 1.048 162 K CA 2.005 58.198 56.287 -0.157 0.000 0.930 162 K CB -0.254 32.080 32.500 -0.277 0.000 0.714 162 K HN 0.594 nan 8.250 nan 0.000 0.438 163 T N -2.323 112.207 114.554 -0.041 0.000 3.107 163 T HA 0.145 4.495 4.350 -0.001 0.000 0.249 163 T C 0.711 175.417 174.700 0.010 0.000 1.096 163 T CA 0.339 62.421 62.100 -0.029 0.000 1.012 163 T CB 0.125 68.977 68.868 -0.027 0.000 0.977 163 T HN 0.393 nan 8.240 nan 0.000 0.527 164 K N 0.454 120.881 120.400 0.045 0.000 3.472 164 K HA -0.212 4.107 4.320 -0.001 0.000 0.315 164 K C -0.495 176.136 176.600 0.052 0.000 1.320 164 K CA 0.956 57.283 56.287 0.066 0.000 0.962 164 K CB -1.682 30.854 32.500 0.059 0.000 1.251 164 K HN 0.621 nan 8.250 nan 0.000 0.443 165 D N -0.037 120.381 120.400 0.030 0.000 2.401 165 D HA 0.290 4.929 4.640 -0.001 0.000 0.254 165 D C 1.194 177.502 176.300 0.012 0.000 1.192 165 D CA 1.770 55.780 54.000 0.017 0.000 0.885 165 D CB 0.435 41.237 40.800 0.003 0.000 1.147 165 D HN 0.423 nan 8.370 nan 0.000 0.478 166 G N 2.324 111.131 108.800 0.011 0.000 2.189 166 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.267 166 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.267 166 G C 1.170 176.075 174.900 0.007 0.000 0.975 166 G CA 0.398 45.493 45.100 -0.007 0.000 0.644 166 G HN 0.523 nan 8.290 nan 0.000 0.537 167 V N 0.878 120.830 119.914 0.064 0.000 2.307 167 V HA -0.110 4.010 4.120 -0.001 0.000 0.245 167 V C 2.811 179.021 176.094 0.195 0.000 1.045 167 V CA 2.649 65.036 62.300 0.145 0.000 1.024 167 V CB -0.423 31.518 31.823 0.197 0.000 0.651 167 V HN 0.566 nan 8.190 nan 0.000 0.449 168 R N 0.172 120.772 120.500 0.167 0.000 2.075 168 R HA -0.200 4.139 4.340 -0.001 0.000 0.232 168 R C 2.263 178.615 176.300 0.087 0.000 1.126 168 R CA 1.878 58.084 56.100 0.177 0.000 0.963 168 R CB -0.129 30.265 30.300 0.156 0.000 0.858 168 R HN 0.517 nan 8.270 nan 0.000 0.435 169 E N 0.086 120.309 120.200 0.038 0.000 2.058 169 E HA -0.159 4.190 4.350 -0.001 0.000 0.194 169 E C 1.972 178.532 176.600 -0.068 0.000 0.997 169 E CA 1.493 57.889 56.400 -0.006 0.000 0.801 169 E CB -0.249 29.440 29.700 -0.018 0.000 0.746 169 E HN 0.099 nan 8.360 nan 0.000 0.450 170 V N 0.128 119.965 119.914 -0.128 0.000 2.287 170 V HA -0.254 3.865 4.120 -0.001 0.000 0.248 170 V C 1.831 177.660 176.094 -0.441 0.000 1.053 170 V CA 1.817 63.935 62.300 -0.303 0.000 1.027 170 V CB -0.472 31.100 31.823 -0.419 0.000 0.646 170 V HN 0.233 nan 8.190 nan 0.000 0.447 171 F N 0.020 119.760 119.950 -0.349 0.000 2.367 171 F HA -0.023 4.504 4.527 -0.001 0.000 0.298 171 F C 2.409 178.056 175.800 -0.256 0.000 1.094 171 F CA 1.070 58.785 58.000 -0.475 0.000 1.409 171 F CB -0.235 38.049 39.000 -1.194 0.000 1.064 171 F HN 0.191 nan 8.300 nan 0.000 0.528 172 E N -0.153 120.042 120.200 -0.008 0.000 2.152 172 E HA -0.200 4.149 4.350 -0.001 0.000 0.192 172 E C 2.165 178.755 176.600 -0.017 0.000 0.983 172 E CA 0.965 57.377 56.400 0.019 0.000 0.818 172 E CB -0.187 29.540 29.700 0.044 0.000 0.758 172 E HN 0.436 nan 8.360 nan 0.000 0.467 173 M N 0.663 120.234 119.600 -0.049 0.000 2.156 173 M HA -0.063 4.417 4.480 -0.001 0.000 0.264 173 M C 2.266 178.476 176.300 -0.149 0.000 1.067 173 M CA 1.382 56.663 55.300 -0.032 0.000 1.131 173 M CB 0.022 32.623 32.600 0.002 0.000 1.368 173 M HN 0.093 nan 8.290 nan 0.000 0.416 174 A N -0.219 122.478 122.820 -0.205 0.000 1.933 174 A HA -0.126 4.194 4.320 -0.001 0.000 0.218 174 A C 2.021 179.483 177.584 -0.203 0.000 1.175 174 A CA 2.186 54.069 52.037 -0.257 0.000 0.628 174 A CB -1.142 17.677 19.000 -0.301 0.000 0.814 174 A HN 0.580 nan 8.150 nan 0.000 0.444 175 T N -0.637 113.850 114.554 -0.113 0.000 2.812 175 T HA -0.081 4.268 4.350 -0.001 0.000 0.264 175 T C 2.071 176.719 174.700 -0.087 0.000 1.042 175 T CA 1.228 63.292 62.100 -0.060 0.000 1.140 175 T CB -0.198 68.678 68.868 0.013 0.000 0.870 175 T HN 0.464 nan 8.240 nan 0.000 0.445 176 R N 0.857 121.306 120.500 -0.086 0.000 2.091 176 R HA -0.012 4.327 4.340 -0.001 0.000 0.238 176 R C 2.781 178.987 176.300 -0.157 0.000 1.136 176 R CA 1.329 57.393 56.100 -0.060 0.000 0.959 176 R CB -0.451 29.863 30.300 0.022 0.000 0.856 176 R HN 0.373 nan 8.270 nan 0.000 0.437 177 A N 1.009 123.568 122.820 -0.435 0.000 1.898 177 A HA -0.084 4.235 4.320 -0.001 0.000 0.216 177 A C 2.305 179.682 177.584 -0.345 0.000 1.181 177 A CA 1.608 53.183 52.037 -0.770 0.000 0.620 177 A CB -0.557 17.570 19.000 -1.455 0.000 0.819 177 A HN 0.397 nan 8.150 nan 0.000 0.442 178 A N -1.264 121.407 122.820 -0.249 0.000 2.067 178 A HA 0.083 4.402 4.320 -0.001 0.000 0.219 178 A C 1.935 179.469 177.584 -0.084 0.000 1.158 178 A CA 1.450 53.403 52.037 -0.141 0.000 0.661 178 A CB -0.349 18.585 19.000 -0.110 0.000 0.801 178 A HN 0.391 nan 8.150 nan 0.000 0.452 179 L N -0.603 120.576 121.223 -0.073 0.000 2.162 179 L HA -0.036 4.303 4.340 -0.001 0.000 0.205 179 L C 2.470 179.332 176.870 -0.015 0.000 1.086 179 L CA 1.584 56.405 54.840 -0.032 0.000 0.778 179 L CB -0.787 41.262 42.059 -0.016 0.000 0.928 179 L HN 0.453 nan 8.230 nan 0.000 0.446 180 Q N -0.237 119.556 119.800 -0.011 0.000 2.234 180 Q HA -0.068 4.272 4.340 -0.001 0.000 0.206 180 Q C 1.269 177.279 176.000 0.015 0.000 0.980 180 Q CA 0.628 56.445 55.803 0.024 0.000 0.869 180 Q CB -0.371 28.410 28.738 0.072 0.000 0.912 180 Q HN 0.535 nan 8.270 nan 0.000 0.436 181 A N 0.000 122.817 122.820 -0.006 0.000 2.254 181 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 181 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 181 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 181 A HN 0.000 nan 8.150 nan 0.000 0.486