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 1fn4_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIKLTQSPSL LSASVGDRVT LScKGSQNIN NYLAWYQQKL GEAPKLLIYN DATA SEQUENCE TNSLQTGIPS RFSGSGSGTD YTLTISSLQP EDVATYFcYQ YNNGXYTFGA DATA SEQUENCE GTKLEKRTAP TVSIFPPSTE QLATGGASVV cLMNNFYPRD ISVKWKIDGT DATA SEQUENCE ERRDGVLDSV TDQDSKDSTY SMSSTLSLTK ADYESHNLYT cEVVHKTSSS DATA SEQUENCE PVVKSFNRNE C 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.295 176.300 -0.008 0.000 2.045 1 D CA 0.000 54.005 54.000 0.009 0.000 0.868 1 D CB 0.000 40.816 40.800 0.027 0.000 0.688 2 I N -0.398 120.153 120.570 -0.031 0.000 2.412 2 I HA 0.430 4.600 4.170 0.000 0.000 0.296 2 I C -0.388 175.716 176.117 -0.022 0.000 0.987 2 I CA -0.948 60.329 61.300 -0.038 0.000 1.180 2 I CB 1.428 39.380 38.000 -0.080 0.000 1.340 2 I HN 0.112 nan 8.210 nan 0.000 0.455 3 K N 5.326 125.724 120.400 -0.003 0.000 2.156 3 K HA 0.525 4.846 4.320 0.000 0.000 0.271 3 K C -0.947 175.662 176.600 0.014 0.000 0.995 3 K CA -0.436 55.862 56.287 0.017 0.000 0.890 3 K CB 1.236 33.754 32.500 0.030 0.000 1.073 3 K HN 0.314 nan 8.250 nan 0.000 0.454 4 L N 2.791 124.030 121.223 0.027 0.000 2.295 4 L HA 0.429 4.769 4.340 0.000 0.000 0.285 4 L C -0.341 176.570 176.870 0.068 0.000 1.035 4 L CA -0.183 54.673 54.840 0.026 0.000 0.806 4 L CB 1.598 43.661 42.059 0.006 0.000 1.214 4 L HN 0.713 nan 8.230 nan 0.000 0.426 5 T N 3.073 117.672 114.554 0.075 0.000 2.823 5 T HA 0.369 4.719 4.350 0.000 0.000 0.279 5 T C 0.243 175.016 174.700 0.122 0.000 0.998 5 T CA -0.392 61.765 62.100 0.095 0.000 0.994 5 T CB 1.984 70.901 68.868 0.083 0.000 0.960 5 T HN 0.464 nan 8.240 nan 0.000 0.448 6 Q N 2.048 121.929 119.800 0.135 0.000 2.470 6 Q HA 0.241 4.581 4.340 0.000 0.000 0.389 6 Q C 1.293 177.383 176.000 0.149 0.000 0.888 6 Q CA -0.305 55.600 55.803 0.170 0.000 1.106 6 Q CB 0.115 28.967 28.738 0.189 0.000 1.368 6 Q HN 0.999 nan 8.270 nan 0.000 0.403 7 S N 0.425 116.201 115.700 0.125 0.000 1.749 7 S HA -0.215 4.255 4.470 0.000 0.000 0.537 7 S C -1.657 172.995 174.600 0.086 0.000 0.914 7 S CA 0.915 59.173 58.200 0.096 0.000 3.383 7 S CB -2.603 60.651 63.200 0.090 0.000 2.354 7 S HN 0.470 nan 8.310 nan 0.000 0.592 8 P HA 0.286 nan 4.420 nan 0.000 0.260 8 P C 0.257 177.605 177.300 0.080 0.000 1.185 8 P CA 0.382 63.523 63.100 0.069 0.000 0.763 8 P CB 0.612 32.346 31.700 0.057 0.000 0.776 9 S N 1.935 117.678 115.700 0.072 0.000 2.387 9 S HA -0.014 4.457 4.470 0.000 0.000 0.226 9 S C 0.676 175.314 174.600 0.064 0.000 1.026 9 S CA 0.720 58.962 58.200 0.070 0.000 0.972 9 S CB -0.199 63.039 63.200 0.064 0.000 0.814 9 S HN 0.419 nan 8.310 nan 0.000 0.477 10 L N 1.506 122.765 121.223 0.061 0.000 2.438 10 L HA 0.716 5.056 4.340 0.000 0.000 0.270 10 L C -1.671 175.236 176.870 0.061 0.000 0.972 10 L CA -1.116 53.761 54.840 0.062 0.000 0.831 10 L CB 1.680 43.773 42.059 0.057 0.000 1.273 10 L HN 0.124 nan 8.230 nan 0.000 0.405 11 L N 3.191 124.454 121.223 0.067 0.000 2.464 11 L HA 0.967 5.307 4.340 0.000 0.000 0.266 11 L C -1.290 175.617 176.870 0.062 0.000 0.965 11 L CA -0.211 54.663 54.840 0.057 0.000 0.833 11 L CB 2.315 44.401 42.059 0.046 0.000 1.296 11 L HN 0.616 nan 8.230 nan 0.000 0.405 12 S N 2.409 118.143 115.700 0.057 0.000 2.538 12 S HA 1.041 5.511 4.470 0.000 0.000 0.288 12 S C -0.231 174.394 174.600 0.043 0.000 1.108 12 S CA -0.096 58.142 58.200 0.063 0.000 0.971 12 S CB 1.578 64.830 63.200 0.086 0.000 1.041 12 S HN 1.341 nan 8.310 nan 0.000 0.483 13 A N 2.039 124.878 122.820 0.032 0.000 2.681 13 A HA 0.995 5.315 4.320 0.000 0.000 0.278 13 A C -0.768 176.819 177.584 0.004 0.000 1.272 13 A CA -0.897 51.146 52.037 0.010 0.000 0.750 13 A CB 0.828 19.821 19.000 -0.011 0.000 1.351 13 A HN 1.057 nan 8.150 nan 0.000 0.514 14 S N -0.521 115.169 115.700 -0.016 0.000 2.548 14 S HA 0.566 5.037 4.470 0.000 0.000 0.286 14 S C -0.150 174.427 174.600 -0.038 0.000 1.098 14 S CA -0.078 58.105 58.200 -0.029 0.000 0.930 14 S CB 1.191 64.368 63.200 -0.038 0.000 1.070 14 S HN 2.108 nan 8.310 nan 0.000 0.480 15 V N 1.636 121.525 119.914 -0.042 0.000 2.832 15 V HA 0.370 4.490 4.120 0.000 0.000 0.299 15 V C 1.142 177.207 176.094 -0.047 0.000 1.201 15 V CA 1.742 64.016 62.300 -0.043 0.000 1.325 15 V CB -0.294 31.504 31.823 -0.042 0.000 0.871 15 V HN 1.944 nan 8.190 nan 0.000 0.509 16 G N 3.245 112.013 108.800 -0.054 0.000 2.956 16 G HA2 -0.258 3.702 3.960 0.000 0.000 0.210 16 G HA3 -0.258 3.702 3.960 0.000 0.000 0.210 16 G C 0.205 175.067 174.900 -0.064 0.000 1.316 16 G CA 0.261 45.328 45.100 -0.056 0.000 0.819 16 G HN 1.144 nan 8.290 nan 0.000 0.544 17 D N 2.266 122.632 120.400 -0.057 0.000 2.730 17 D HA 0.176 4.816 4.640 0.000 0.000 0.225 17 D C 1.105 177.357 176.300 -0.081 0.000 1.107 17 D CA 0.997 54.962 54.000 -0.059 0.000 0.837 17 D CB 0.376 41.147 40.800 -0.048 0.000 1.171 17 D HN 0.697 nan 8.370 nan 0.000 0.498 18 R N 1.695 122.144 120.500 -0.085 0.000 2.202 18 R HA 0.409 4.750 4.340 0.000 0.000 0.334 18 R C -1.210 175.024 176.300 -0.110 0.000 1.036 18 R CA -0.651 55.382 56.100 -0.111 0.000 0.878 18 R CB 0.920 31.159 30.300 -0.102 0.000 1.067 18 R HN 0.008 nan 8.270 nan 0.000 0.457 19 V N 3.089 122.919 119.914 -0.139 0.000 2.732 19 V HA 0.529 4.649 4.120 0.000 0.000 0.310 19 V C -0.094 175.902 176.094 -0.164 0.000 1.053 19 V CA -0.691 61.531 62.300 -0.130 0.000 0.957 19 V CB 2.160 33.907 31.823 -0.127 0.000 1.018 19 V HN 0.913 nan 8.190 nan 0.000 0.452 20 T N 3.868 118.340 114.554 -0.136 0.000 2.928 20 T HA 0.675 5.025 4.350 0.000 0.000 0.296 20 T C -1.096 173.527 174.700 -0.129 0.000 1.000 20 T CA -0.239 61.770 62.100 -0.152 0.000 0.989 20 T CB 0.904 69.706 68.868 -0.110 0.000 1.005 20 T HN 0.298 nan 8.240 nan 0.000 0.442 21 L N 2.715 123.821 121.223 -0.195 0.000 2.334 21 L HA 0.773 5.113 4.340 0.000 0.000 0.276 21 L C 0.290 177.148 176.870 -0.020 0.000 1.014 21 L CA -0.347 54.424 54.840 -0.115 0.000 0.815 21 L CB 2.054 43.995 42.059 -0.197 0.000 1.268 21 L HN 0.547 nan 8.230 nan 0.000 0.428 22 S N 0.964 116.761 115.700 0.162 0.000 2.607 22 S HA 0.841 5.311 4.470 0.000 0.000 0.303 22 S C -1.323 173.524 174.600 0.411 0.000 1.086 22 S CA -0.487 57.873 58.200 0.267 0.000 0.995 22 S CB 1.495 64.792 63.200 0.161 0.000 1.084 22 S HN 0.821 nan 8.310 nan 0.000 0.507 23 c N 4.377 123.211 118.600 0.389 0.000 3.046 23 c HA 0.710 5.280 4.570 0.000 0.000 0.388 23 c C -2.344 171.885 174.090 0.232 0.000 1.041 23 c CA -0.619 55.871 56.329 0.268 0.000 1.241 23 c CB 0.758 43.364 42.510 0.160 0.000 1.638 23 c HN 0.940 nan 8.230 nan 0.000 0.539 24 K N 4.895 125.387 120.400 0.155 0.000 2.615 24 K HA 0.517 4.837 4.320 0.000 0.000 0.249 24 K C 0.090 176.743 176.600 0.089 0.000 0.977 24 K CA -0.266 56.114 56.287 0.155 0.000 0.833 24 K CB 1.337 33.916 32.500 0.133 0.000 1.208 24 K HN 1.007 nan 8.250 nan 0.000 0.443 25 G N 0.888 109.729 108.800 0.069 0.000 2.636 25 G HA2 0.096 4.056 3.960 0.000 0.000 0.246 25 G HA3 0.096 4.056 3.960 0.000 0.000 0.246 25 G C 0.724 175.644 174.900 0.033 0.000 1.216 25 G CA -0.402 44.707 45.100 0.014 0.000 0.854 25 G HN 0.632 nan 8.290 nan 0.000 0.572 26 S N -0.988 114.721 115.700 0.015 0.000 2.605 26 S HA 0.248 4.718 4.470 0.000 0.000 0.217 26 S C 0.567 175.175 174.600 0.013 0.000 0.958 26 S CA -0.030 58.181 58.200 0.019 0.000 0.919 26 S CB 0.082 63.292 63.200 0.016 0.000 0.780 26 S HN 0.610 nan 8.310 nan 0.000 0.507 27 Q N 1.489 121.293 119.800 0.008 0.000 2.378 27 Q HA 0.252 4.592 4.340 0.000 0.000 0.262 27 Q C -1.233 174.771 176.000 0.008 0.000 0.978 27 Q CA -0.464 55.341 55.803 0.004 0.000 0.918 27 Q CB 1.283 30.015 28.738 -0.010 0.000 1.415 27 Q HN 0.450 nan 8.270 nan 0.000 0.409 28 N N 3.842 122.555 118.700 0.022 0.000 2.047 28 N HA -0.130 4.610 4.740 0.000 0.000 0.292 28 N C 0.065 175.586 175.510 0.018 0.000 1.356 28 N CA 0.308 53.383 53.050 0.041 0.000 0.836 28 N CB 0.440 38.942 38.487 0.025 0.000 1.113 28 N HN 0.636 nan 8.380 nan 0.000 0.495 29 I N 1.190 121.780 120.570 0.034 0.000 3.257 29 I HA 0.107 4.278 4.170 0.000 0.000 0.325 29 I C -0.172 175.905 176.117 -0.066 0.000 1.287 29 I CA -1.108 60.129 61.300 -0.105 0.000 1.263 29 I CB -0.673 37.151 38.000 -0.294 0.000 1.550 29 I HN 0.357 nan 8.210 nan 0.000 0.505 30 N N 1.927 120.640 118.700 0.020 0.000 2.454 30 N HA -0.065 4.675 4.740 0.000 0.000 0.254 30 N C 0.441 175.873 175.510 -0.129 0.000 1.228 30 N CA 0.152 53.208 53.050 0.010 0.000 0.900 30 N CB 0.082 38.556 38.487 -0.023 0.000 1.089 30 N HN 0.494 nan 8.380 nan 0.000 0.449 31 N N -0.907 117.819 118.700 0.044 0.000 2.586 31 N HA -0.285 4.455 4.740 0.000 0.000 0.244 31 N C -1.002 174.277 175.510 -0.384 0.000 1.215 31 N CA 1.301 54.349 53.050 -0.004 0.000 0.796 31 N CB -0.919 37.489 38.487 -0.132 0.000 1.185 31 N HN 0.638 nan 8.380 nan 0.000 0.577 32 Y N 0.531 120.582 120.300 -0.416 0.000 2.454 32 Y HA 0.554 5.104 4.550 0.000 0.000 0.345 32 Y C 0.467 175.822 175.900 -0.908 0.000 0.970 32 Y CA -0.540 57.082 58.100 -0.795 0.000 1.204 32 Y CB 0.889 38.468 38.460 -1.467 0.000 1.122 32 Y HN 0.021 nan 8.280 nan 0.000 0.514 33 L N 2.714 123.745 121.223 -0.320 0.000 2.409 33 L HA 1.000 5.340 4.340 0.000 0.000 0.262 33 L C -1.315 175.587 176.870 0.053 0.000 0.992 33 L CA -0.594 54.070 54.840 -0.292 0.000 0.817 33 L CB 2.008 43.705 42.059 -0.604 0.000 1.350 33 L HN 0.555 nan 8.230 nan 0.000 0.411 34 A N 2.636 125.441 122.820 -0.024 0.000 2.486 34 A HA 0.728 5.048 4.320 0.000 0.000 0.300 34 A C -2.330 175.099 177.584 -0.257 0.000 1.048 34 A CA -0.378 51.664 52.037 0.009 0.000 0.696 34 A CB 0.899 19.953 19.000 0.091 0.000 1.278 34 A HN 0.671 nan 8.150 nan 0.000 0.405 35 W N 1.018 122.308 121.300 -0.018 0.000 2.376 35 W HA 0.622 5.282 4.660 0.000 0.000 0.312 35 W C -0.981 175.524 176.519 -0.023 0.000 1.060 35 W CA 0.076 57.471 57.345 0.084 0.000 1.221 35 W CB 1.164 30.686 29.460 0.104 0.000 1.281 35 W HN 0.594 nan 8.180 nan 0.000 0.456 36 Y N 2.356 122.936 120.300 0.468 0.000 2.335 36 Y HA 0.275 4.825 4.550 0.000 0.000 0.338 36 Y C 0.372 176.499 175.900 0.378 0.000 0.977 36 Y CA -1.179 57.139 58.100 0.365 0.000 1.114 36 Y CB 1.743 40.406 38.460 0.338 0.000 1.182 36 Y HN 0.380 nan 8.280 nan 0.000 0.463 37 Q N 2.810 122.841 119.800 0.385 0.000 2.235 37 Q HA 0.310 4.650 4.340 0.000 0.000 0.256 37 Q C -0.203 175.820 176.000 0.039 0.000 0.951 37 Q CA -0.505 55.353 55.803 0.092 0.000 0.890 37 Q CB 2.112 30.865 28.738 0.025 0.000 1.279 37 Q HN 0.842 nan 8.270 nan 0.000 0.444 38 Q N 2.305 122.011 119.800 -0.158 0.000 2.548 38 Q HA 0.130 4.470 4.340 0.000 0.000 0.230 38 Q C -0.748 175.235 176.000 -0.028 0.000 0.899 38 Q CA 0.182 56.005 55.803 0.034 0.000 0.936 38 Q CB 0.613 29.460 28.738 0.181 0.000 1.114 38 Q HN 0.772 nan 8.270 nan 0.000 0.606 39 K N 0.536 120.901 120.400 -0.059 0.000 5.023 39 K HA -0.139 4.181 4.320 0.000 0.000 0.618 39 K C 0.231 176.819 176.600 -0.021 0.000 1.240 39 K CA 0.381 56.637 56.287 -0.051 0.000 1.409 39 K CB -1.003 31.467 32.500 -0.051 0.000 1.928 39 K HN 0.377 nan 8.250 nan 0.000 0.372 40 L N 0.184 121.399 121.223 -0.013 0.000 3.431 40 L HA -0.273 4.067 4.340 0.000 0.000 0.056 40 L C 0.680 177.550 176.870 -0.001 0.000 4.413 40 L CA 3.125 57.965 54.840 0.000 0.000 0.544 40 L CB -1.668 40.391 42.059 0.000 0.000 3.531 40 L HN 0.877 nan 8.230 nan 0.000 0.663 41 G N 0.893 109.689 108.800 -0.008 0.000 4.864 41 G HA2 0.518 4.478 3.960 0.000 0.000 0.280 41 G HA3 0.518 4.478 3.960 0.000 0.000 0.280 41 G C 0.017 174.906 174.900 -0.018 0.000 1.239 41 G CA 0.163 45.254 45.100 -0.014 0.000 0.951 41 G HN 0.555 nan 8.290 nan 0.000 0.583 42 E N -0.374 119.814 120.200 -0.020 0.000 2.404 42 E HA 0.733 5.083 4.350 0.000 0.000 0.264 42 E C -0.659 175.921 176.600 -0.035 0.000 0.946 42 E CA -0.990 55.396 56.400 -0.023 0.000 0.806 42 E CB 2.457 32.148 29.700 -0.015 0.000 1.334 42 E HN 0.237 nan 8.360 nan 0.000 0.429 43 A N 1.722 124.519 122.820 -0.038 0.000 2.306 43 A HA 0.567 4.887 4.320 0.000 0.000 0.314 43 A C -2.391 175.165 177.584 -0.046 0.000 1.164 43 A CA -1.372 50.628 52.037 -0.062 0.000 0.822 43 A CB 0.244 19.206 19.000 -0.065 0.000 1.130 43 A HN 0.237 nan 8.150 nan 0.000 0.496 44 P HA 0.122 nan 4.420 nan 0.000 0.267 44 P C -0.686 176.657 177.300 0.071 0.000 1.200 44 P CA 0.079 63.177 63.100 -0.003 0.000 0.772 44 P CB 0.439 32.077 31.700 -0.105 0.000 0.855 45 K N 1.806 122.313 120.400 0.178 0.000 2.244 45 K HA 0.333 4.653 4.320 0.000 0.000 0.260 45 K C -0.576 176.247 176.600 0.372 0.000 0.951 45 K CA -1.107 55.303 56.287 0.206 0.000 0.826 45 K CB 1.097 33.654 32.500 0.095 0.000 1.108 45 K HN 0.315 nan 8.250 nan 0.000 0.433 46 L N 5.738 127.186 121.223 0.374 0.000 2.433 46 L HA 0.098 4.438 4.340 0.000 0.000 0.275 46 L C 0.326 177.229 176.870 0.055 0.000 1.128 46 L CA 0.567 55.494 54.840 0.145 0.000 0.875 46 L CB 0.191 42.359 42.059 0.182 0.000 1.171 46 L HN 0.754 nan 8.230 nan 0.000 0.463 47 L N 5.648 126.873 121.223 0.002 0.000 2.194 47 L HA 0.263 4.603 4.340 0.000 0.000 0.197 47 L C 0.670 177.532 176.870 -0.012 0.000 1.106 47 L CA 0.430 55.215 54.840 -0.091 0.000 0.785 47 L CB -0.233 41.701 42.059 -0.208 0.000 0.960 47 L HN 0.660 nan 8.230 nan 0.000 0.465 48 I N -2.925 117.684 120.570 0.065 0.000 3.023 48 I HA 0.499 4.669 4.170 0.000 0.000 0.312 48 I C -0.726 175.463 176.117 0.121 0.000 1.056 48 I CA -0.920 60.404 61.300 0.039 0.000 1.033 48 I CB 2.050 40.088 38.000 0.064 0.000 1.233 48 I HN 0.082 nan 8.210 nan 0.000 0.462 49 Y N 0.606 120.975 120.300 0.117 0.000 2.944 49 Y HA 0.461 5.011 4.550 0.000 0.000 0.312 49 Y C -0.276 175.744 175.900 0.200 0.000 1.417 49 Y CA -1.706 56.476 58.100 0.138 0.000 1.105 49 Y CB -0.600 37.918 38.460 0.096 0.000 1.364 49 Y HN 0.772 nan 8.280 nan 0.000 0.540 50 N N 0.360 119.460 118.700 0.666 0.000 2.070 50 N HA -0.220 4.520 4.740 0.000 0.000 0.274 50 N C 0.428 176.034 175.510 0.160 0.000 1.292 50 N CA 1.573 54.877 53.050 0.424 0.000 1.022 50 N CB -0.786 38.053 38.487 0.588 0.000 1.373 50 N HN 0.997 nan 8.380 nan 0.000 0.497 51 T N -0.025 114.622 114.554 0.154 0.000 12.057 51 T HA -0.317 4.033 4.350 0.000 0.000 0.412 51 T C 0.012 174.822 174.700 0.184 0.000 1.495 51 T CA 2.092 64.311 62.100 0.199 0.000 2.454 51 T CB -1.457 67.510 68.868 0.166 0.000 2.808 51 T HN 1.051 nan 8.240 nan 0.000 0.847 52 N N -0.115 118.622 118.700 0.062 0.000 2.605 52 N HA 0.473 5.213 4.740 0.000 0.000 0.265 52 N C -1.006 174.451 175.510 -0.088 0.000 1.625 52 N CA 0.054 53.111 53.050 0.012 0.000 0.862 52 N CB 0.909 39.397 38.487 0.001 0.000 1.415 52 N HN 0.184 nan 8.380 nan 0.000 0.513 53 S N 1.082 116.656 115.700 -0.210 0.000 2.317 53 S HA 0.242 4.712 4.470 0.000 0.000 0.144 53 S C -0.409 173.911 174.600 -0.467 0.000 1.660 53 S CA -0.595 57.368 58.200 -0.395 0.000 1.273 53 S CB -0.041 62.735 63.200 -0.707 0.000 1.330 53 S HN 0.448 nan 8.310 nan 0.000 0.395 54 L N 3.335 124.446 121.223 -0.187 0.000 3.184 54 L HA -0.109 4.231 4.340 0.000 0.000 0.341 54 L C 0.844 177.683 176.870 -0.052 0.000 1.112 54 L CA 1.205 56.002 54.840 -0.073 0.000 0.842 54 L CB 0.086 42.139 42.059 -0.010 0.000 1.260 54 L HN 0.659 nan 8.230 nan 0.000 0.573 55 Q N 2.690 122.507 119.800 0.029 0.000 2.535 55 Q HA 0.034 4.374 4.340 0.000 0.000 0.228 55 Q C 0.874 176.939 176.000 0.110 0.000 1.062 55 Q CA 0.258 56.158 55.803 0.162 0.000 0.967 55 Q CB 0.702 29.549 28.738 0.181 0.000 1.273 55 Q HN 0.637 nan 8.270 nan 0.000 0.554 56 T N 0.249 114.880 114.554 0.128 0.000 3.658 56 T HA 0.215 4.565 4.350 0.000 0.000 0.250 56 T C 0.830 175.570 174.700 0.067 0.000 1.060 56 T CA 0.549 62.704 62.100 0.090 0.000 0.962 56 T CB -0.256 68.664 68.868 0.088 0.000 1.075 56 T HN 0.697 nan 8.240 nan 0.000 0.610 57 G N 0.462 109.299 108.800 0.061 0.000 3.079 57 G HA2 0.168 4.128 3.960 0.000 0.000 0.157 57 G HA3 0.168 4.128 3.960 0.000 0.000 0.157 57 G C 0.115 175.044 174.900 0.048 0.000 1.447 57 G CA -0.576 44.554 45.100 0.051 0.000 0.753 57 G HN 0.411 nan 8.290 nan 0.000 0.989 58 I N 3.705 124.296 120.570 0.035 0.000 2.662 58 I HA 0.183 4.353 4.170 0.000 0.000 0.285 58 I C -1.716 174.472 176.117 0.118 0.000 1.161 58 I CA -2.074 59.233 61.300 0.012 0.000 1.415 58 I CB -0.079 37.871 38.000 -0.082 0.000 1.385 58 I HN -0.001 nan 8.210 nan 0.000 0.552 59 P HA 0.057 nan 4.420 nan 0.000 0.273 59 P C 0.700 178.148 177.300 0.246 0.000 1.258 59 P CA -0.176 63.043 63.100 0.198 0.000 0.802 59 P CB 0.237 32.045 31.700 0.180 0.000 1.040 60 S N -1.117 114.658 115.700 0.125 0.000 2.562 60 S HA -0.012 4.458 4.470 0.000 0.000 0.221 60 S C 1.230 175.827 174.600 -0.005 0.000 0.975 60 S CA -0.002 58.237 58.200 0.066 0.000 0.918 60 S CB -0.674 62.540 63.200 0.022 0.000 0.772 60 S HN 0.391 nan 8.310 nan 0.000 0.531 61 R N 0.117 120.569 120.500 -0.081 0.000 2.339 61 R HA 0.207 4.547 4.340 0.000 0.000 0.199 61 R C -0.540 175.471 176.300 -0.481 0.000 1.018 61 R CA 0.258 56.182 56.100 -0.293 0.000 1.036 61 R CB -0.399 29.660 30.300 -0.402 0.000 0.899 61 R HN 0.363 nan 8.270 nan 0.000 0.473 62 F N 1.055 120.957 119.950 -0.080 0.000 2.377 62 F HA 0.345 4.872 4.527 0.000 0.000 0.328 62 F C 0.618 176.348 175.800 -0.118 0.000 1.094 62 F CA -0.372 57.560 58.000 -0.113 0.000 1.093 62 F CB 1.782 40.742 39.000 -0.067 0.000 1.214 62 F HN -0.108 nan 8.300 nan 0.000 0.518 63 S N 1.009 116.725 115.700 0.027 0.000 2.635 63 S HA 0.513 4.983 4.470 0.000 0.000 0.327 63 S C -0.969 173.566 174.600 -0.109 0.000 0.917 63 S CA -0.647 57.524 58.200 -0.047 0.000 0.827 63 S CB -0.002 63.160 63.200 -0.064 0.000 1.065 63 S HN 1.102 nan 8.310 nan 0.000 0.474 64 G N 1.165 109.931 108.800 -0.055 0.000 2.488 64 G HA2 0.796 4.756 3.960 0.000 0.000 0.318 64 G HA3 0.796 4.756 3.960 0.000 0.000 0.318 64 G C -0.515 174.392 174.900 0.013 0.000 1.188 64 G CA -0.627 44.472 45.100 -0.002 0.000 0.944 64 G HN 1.504 nan 8.290 nan 0.000 0.495 65 S N -1.556 114.191 115.700 0.079 0.000 2.674 65 S HA 0.593 5.063 4.470 0.000 0.000 0.321 65 S C -0.270 174.322 174.600 -0.014 0.000 0.934 65 S CA 0.255 58.462 58.200 0.010 0.000 0.827 65 S CB 0.431 63.608 63.200 -0.038 0.000 1.041 65 S HN 2.230 nan 8.310 nan 0.000 0.470 66 G N 1.674 110.378 108.800 -0.160 0.000 2.315 66 G HA2 0.600 4.561 3.960 0.000 0.000 0.294 66 G HA3 0.600 4.561 3.960 0.000 0.000 0.294 66 G C -1.280 173.273 174.900 -0.580 0.000 1.300 66 G CA 0.230 45.025 45.100 -0.508 0.000 0.843 66 G HN 1.781 nan 8.290 nan 0.000 0.527 67 S N -1.259 113.945 115.700 -0.826 0.000 2.543 67 S HA 0.683 5.153 4.470 0.000 0.000 0.271 67 S C 0.407 174.769 174.600 -0.397 0.000 1.148 67 S CA 0.514 58.444 58.200 -0.450 0.000 0.914 67 S CB 1.324 64.381 63.200 -0.239 0.000 1.096 67 S HN 2.532 nan 8.310 nan 0.000 0.471 68 G N 2.012 110.784 108.800 -0.046 0.000 2.927 68 G HA2 0.199 4.159 3.960 0.000 0.000 0.302 68 G HA3 0.199 4.159 3.960 0.000 0.000 0.302 68 G C 0.728 175.716 174.900 0.147 0.000 0.283 68 G CA 1.100 46.294 45.100 0.156 0.000 1.200 68 G HN 2.040 nan 8.290 nan 0.000 0.197 69 T N 1.388 116.165 114.554 0.371 0.000 13.705 69 T HA -0.240 4.110 4.350 0.000 0.000 0.418 69 T C 0.484 175.391 174.700 0.346 0.000 1.449 69 T CA 1.824 64.075 62.100 0.252 0.000 2.358 69 T CB -1.612 67.315 68.868 0.098 0.000 2.772 69 T HN 0.805 nan 8.240 nan 0.000 0.461 70 D N 1.223 121.692 120.400 0.115 0.000 2.232 70 D HA 0.655 5.295 4.640 0.000 0.000 0.242 70 D C -0.494 175.690 176.300 -0.193 0.000 1.093 70 D CA -0.003 54.050 54.000 0.088 0.000 0.845 70 D CB 0.665 41.466 40.800 0.002 0.000 1.124 70 D HN 0.415 nan 8.370 nan 0.000 0.467 71 Y N -0.260 120.108 120.300 0.112 0.000 2.698 71 Y HA 0.694 5.244 4.550 0.000 0.000 0.332 71 Y C 0.443 176.499 175.900 0.260 0.000 1.119 71 Y CA -0.987 57.225 58.100 0.186 0.000 1.109 71 Y CB 2.137 40.738 38.460 0.236 0.000 1.308 71 Y HN 0.212 nan 8.280 nan 0.000 0.499 72 T N 0.392 115.196 114.554 0.416 0.000 3.225 72 T HA 0.472 4.823 4.350 0.000 0.000 0.356 72 T C -2.445 172.083 174.700 -0.286 0.000 1.460 72 T CA -0.604 61.570 62.100 0.122 0.000 1.126 72 T CB 0.837 69.711 68.868 0.010 0.000 1.321 72 T HN 0.647 nan 8.240 nan 0.000 0.478 73 L N 5.107 125.810 121.223 -0.867 0.000 2.294 73 L HA 0.774 5.114 4.340 0.000 0.000 0.283 73 L C 0.256 176.772 176.870 -0.589 0.000 1.015 73 L CA 0.079 54.264 54.840 -1.092 0.000 0.831 73 L CB 1.373 42.259 42.059 -1.955 0.000 1.217 73 L HN 0.943 nan 8.230 nan 0.000 0.420 74 T N 2.353 116.677 114.554 -0.383 0.000 2.902 74 T HA 0.641 4.991 4.350 0.000 0.000 0.283 74 T C 0.061 174.551 174.700 -0.350 0.000 1.009 74 T CA -0.576 61.337 62.100 -0.312 0.000 1.051 74 T CB 1.242 69.976 68.868 -0.223 0.000 0.999 74 T HN 0.470 nan 8.240 nan 0.000 0.474 75 I N 3.101 123.443 120.570 -0.381 0.000 2.442 75 I HA 0.192 4.362 4.170 0.000 0.000 0.279 75 I C 0.733 176.643 176.117 -0.344 0.000 1.081 75 I CA -0.829 60.165 61.300 -0.509 0.000 1.197 75 I CB 1.020 38.680 38.000 -0.566 0.000 1.394 75 I HN 0.829 nan 8.210 nan 0.000 0.488 76 S N 3.238 118.763 115.700 -0.292 0.000 4.051 76 S HA 0.196 4.666 4.470 0.000 0.000 0.215 76 S C 0.477 174.968 174.600 -0.182 0.000 1.289 76 S CA -0.198 57.883 58.200 -0.198 0.000 0.907 76 S CB -0.008 63.095 63.200 -0.161 0.000 1.603 76 S HN 0.731 nan 8.310 nan 0.000 0.453 77 S N 2.134 117.730 115.700 -0.173 0.000 4.552 77 S HA -0.104 4.366 4.470 0.000 0.000 0.115 77 S C -0.242 174.272 174.600 -0.142 0.000 0.860 77 S CA -0.713 57.406 58.200 -0.135 0.000 0.900 77 S CB -1.506 61.623 63.200 -0.120 0.000 0.401 77 S HN 0.808 nan 8.310 nan 0.000 0.783 78 L N 3.620 124.765 121.223 -0.131 0.000 2.771 78 L HA -0.002 4.338 4.340 0.000 0.000 0.278 78 L C 0.945 177.774 176.870 -0.067 0.000 1.175 78 L CA 0.935 55.713 54.840 -0.103 0.000 0.973 78 L CB 0.183 42.200 42.059 -0.070 0.000 1.286 78 L HN 0.624 nan 8.230 nan 0.000 0.481 79 Q N 6.752 126.526 119.800 -0.042 0.000 2.298 79 Q HA 0.340 4.680 4.340 0.000 0.000 0.181 79 Q C -1.489 174.514 176.000 0.005 0.000 1.004 79 Q CA -1.457 54.336 55.803 -0.016 0.000 1.050 79 Q CB -0.308 28.433 28.738 0.004 0.000 1.254 79 Q HN 0.380 nan 8.270 nan 0.000 0.531 80 P HA -0.122 nan 4.420 nan 0.000 0.218 80 P C 0.169 177.477 177.300 0.013 0.000 1.149 80 P CA 1.386 64.484 63.100 -0.003 0.000 0.817 80 P CB 0.161 31.851 31.700 -0.015 0.000 0.785 81 E N -0.093 120.125 120.200 0.031 0.000 2.280 81 E HA 0.145 4.496 4.350 0.000 0.000 0.279 81 E C -0.426 176.234 176.600 0.100 0.000 1.325 81 E CA -0.017 56.411 56.400 0.047 0.000 1.486 81 E CB -0.199 29.527 29.700 0.043 0.000 1.466 81 E HN 0.109 nan 8.360 nan 0.000 0.473 82 D N 0.169 120.640 120.400 0.118 0.000 2.453 82 D HA 0.012 4.652 4.640 0.000 0.000 0.256 82 D C 0.467 176.892 176.300 0.209 0.000 1.152 82 D CA 0.035 54.173 54.000 0.230 0.000 0.818 82 D CB 1.280 42.212 40.800 0.221 0.000 1.259 82 D HN 0.288 nan 8.370 nan 0.000 0.531 83 V N 0.140 120.116 119.914 0.104 0.000 2.599 83 V HA 0.636 4.756 4.120 0.000 0.000 0.300 83 V C 0.256 176.354 176.094 0.007 0.000 1.034 83 V CA -0.074 62.269 62.300 0.071 0.000 1.115 83 V CB 0.364 32.201 31.823 0.023 0.000 0.934 83 V HN 0.184 nan 8.190 nan 0.000 0.485 84 A N 3.688 126.474 122.820 -0.056 0.000 2.410 84 A HA 0.750 5.070 4.320 0.000 0.000 0.300 84 A C -0.357 177.044 177.584 -0.305 0.000 1.077 84 A CA -0.308 51.589 52.037 -0.233 0.000 0.610 84 A CB 0.767 19.491 19.000 -0.460 0.000 1.371 84 A HN 0.965 nan 8.150 nan 0.000 0.510 85 T N 1.007 115.333 114.554 -0.381 0.000 2.797 85 T HA 0.625 4.976 4.350 0.000 0.000 0.279 85 T C -1.527 172.805 174.700 -0.612 0.000 0.991 85 T CA 0.217 62.065 62.100 -0.420 0.000 0.979 85 T CB 0.383 68.996 68.868 -0.426 0.000 0.943 85 T HN 0.355 nan 8.240 nan 0.000 0.444 86 Y N 2.252 122.415 120.300 -0.227 0.000 2.331 86 Y HA 0.576 5.126 4.550 0.000 0.000 0.338 86 Y C -0.300 175.532 175.900 -0.113 0.000 0.992 86 Y CA -1.137 56.957 58.100 -0.009 0.000 1.121 86 Y CB 0.769 39.364 38.460 0.224 0.000 1.184 86 Y HN 0.549 nan 8.280 nan 0.000 0.469 87 F N 2.441 122.645 119.950 0.424 0.000 2.469 87 F HA 0.539 5.067 4.527 0.000 0.000 0.332 87 F C -0.008 175.957 175.800 0.275 0.000 1.103 87 F CA -1.180 57.018 58.000 0.330 0.000 0.979 87 F CB 1.146 40.305 39.000 0.264 0.000 1.137 87 F HN 0.499 nan 8.300 nan 0.000 0.463 88 c N 2.295 120.996 118.600 0.167 0.000 2.319 88 c HA 0.686 5.256 4.570 0.000 0.000 0.335 88 c C -0.776 173.341 174.090 0.044 0.000 1.274 88 c CA -1.130 54.962 56.329 -0.395 0.000 1.806 88 c CB -0.107 41.761 42.510 -1.070 0.000 2.329 88 c HN 0.806 nan 8.230 nan 0.000 0.524 89 Y N 3.409 123.626 120.300 -0.138 0.000 2.364 89 Y HA 0.532 5.082 4.550 0.000 0.000 0.340 89 Y C -0.317 175.491 175.900 -0.153 0.000 0.975 89 Y CA -0.510 57.468 58.100 -0.203 0.000 1.089 89 Y CB 1.096 39.475 38.460 -0.134 0.000 1.192 89 Y HN 0.877 nan 8.280 nan 0.000 0.454 90 Q N 7.079 126.504 119.800 -0.625 0.000 2.341 90 Q HA 0.193 4.533 4.340 0.000 0.000 0.268 90 Q C -1.668 173.881 176.000 -0.752 0.000 1.013 90 Q CA -0.660 54.781 55.803 -0.603 0.000 0.798 90 Q CB 0.735 29.218 28.738 -0.425 0.000 1.253 90 Q HN 1.011 nan 8.270 nan 0.000 0.457 91 Y N 2.476 122.231 120.300 -0.908 0.000 2.682 91 Y HA 0.356 4.906 4.550 0.000 0.000 0.251 91 Y C 1.119 176.564 175.900 -0.757 0.000 1.172 91 Y CA -0.518 56.968 58.100 -1.024 0.000 1.186 91 Y CB 0.054 37.946 38.460 -0.946 0.000 1.216 91 Y HN 0.566 nan 8.280 nan 0.000 0.540 92 N N 1.632 119.928 118.700 -0.674 0.000 2.109 92 N HA -0.212 4.528 4.740 0.000 0.000 0.188 92 N C 1.134 176.433 175.510 -0.351 0.000 1.034 92 N CA 1.639 54.435 53.050 -0.423 0.000 0.846 92 N CB -0.067 38.311 38.487 -0.182 0.000 1.010 92 N HN 0.640 nan 8.380 nan 0.000 0.425 93 N N -1.002 117.510 118.700 -0.313 0.000 2.322 93 N HA 0.099 4.839 4.740 0.000 0.000 0.186 93 N C 0.505 175.908 175.510 -0.177 0.000 1.037 93 N CA 0.611 53.547 53.050 -0.190 0.000 0.869 93 N CB 0.505 38.924 38.487 -0.114 0.000 1.036 93 N HN 0.198 nan 8.380 nan 0.000 0.439 97 T N -2.572 111.934 114.554 -0.080 0.000 2.893 97 T HA 0.805 5.155 4.350 0.000 0.000 0.291 97 T C -0.525 174.133 174.700 -0.071 0.000 1.028 97 T CA -0.546 61.550 62.100 -0.007 0.000 0.995 97 T CB 1.887 70.770 68.868 0.025 0.000 1.051 97 T HN 0.050 nan 8.240 nan 0.000 0.470 98 F N 0.379 120.438 119.950 0.182 0.000 2.403 98 F HA 0.737 5.264 4.527 0.000 0.000 0.326 98 F C 1.336 177.213 175.800 0.129 0.000 1.099 98 F CA -0.430 57.674 58.000 0.172 0.000 1.036 98 F CB 1.198 40.241 39.000 0.071 0.000 1.336 98 F HN 0.962 nan 8.300 nan 0.000 0.497 99 G N -0.791 108.286 108.800 0.462 0.000 2.453 99 G HA2 0.489 4.449 3.960 0.000 0.000 0.323 99 G HA3 0.489 4.449 3.960 0.000 0.000 0.323 99 G C 0.277 175.440 174.900 0.437 0.000 1.198 99 G CA -0.303 45.000 45.100 0.337 0.000 0.959 99 G HN 0.861 nan 8.290 nan 0.000 0.482 100 A N 0.143 123.141 122.820 0.297 0.000 2.009 100 A HA 0.349 4.669 4.320 0.000 0.000 0.222 100 A C 1.814 179.615 177.584 0.362 0.000 1.175 100 A CA 2.431 54.636 52.037 0.279 0.000 0.651 100 A CB -0.989 18.117 19.000 0.176 0.000 0.815 100 A HN 2.760 nan 8.150 nan 0.000 0.459 101 G N -4.011 104.946 108.800 0.262 0.000 2.661 101 G HA2 0.204 4.164 3.960 0.000 0.000 0.685 101 G HA3 0.204 4.164 3.960 0.000 0.000 0.685 101 G C -0.427 174.441 174.900 -0.053 0.000 1.298 101 G CA -0.293 44.715 45.100 -0.153 0.000 0.855 101 G HN 0.967 nan 8.290 nan 0.000 0.560 102 T N 1.648 116.151 114.554 -0.085 0.000 3.050 102 T HA 0.455 4.806 4.350 0.000 0.000 0.310 102 T C 0.371 175.097 174.700 0.042 0.000 0.978 102 T CA -0.676 61.450 62.100 0.043 0.000 1.013 102 T CB 1.498 70.451 68.868 0.143 0.000 1.000 102 T HN 0.696 nan 8.240 nan 0.000 0.447 103 K N 2.097 122.514 120.400 0.029 0.000 2.234 103 K HA 0.477 4.797 4.320 0.000 0.000 0.251 103 K C -0.720 175.942 176.600 0.104 0.000 1.011 103 K CA -0.433 55.880 56.287 0.043 0.000 0.889 103 K CB 0.474 33.001 32.500 0.044 0.000 1.011 103 K HN 0.427 nan 8.250 nan 0.000 0.505 104 L N 2.030 123.321 121.223 0.114 0.000 2.676 104 L HA 0.167 4.507 4.340 0.000 0.000 0.262 104 L C -0.962 175.976 176.870 0.113 0.000 0.965 104 L CA -0.011 54.913 54.840 0.140 0.000 0.920 104 L CB 1.186 43.398 42.059 0.255 0.000 1.260 104 L HN 0.698 nan 8.230 nan 0.000 0.422 105 E N 3.409 123.670 120.200 0.102 0.000 2.568 105 E HA 0.730 5.080 4.350 0.000 0.000 0.242 105 E C -1.175 175.480 176.600 0.092 0.000 0.945 105 E CA -1.218 55.244 56.400 0.104 0.000 0.918 105 E CB 1.690 31.476 29.700 0.143 0.000 1.386 105 E HN 0.322 nan 8.360 nan 0.000 0.426 106 K N -0.689 119.742 120.400 0.051 0.000 2.579 106 K HA 0.492 4.812 4.320 0.000 0.000 0.284 106 K C -0.349 176.059 176.600 -0.320 0.000 0.990 106 K CA -0.771 55.533 56.287 0.027 0.000 0.880 106 K CB 2.792 35.314 32.500 0.036 0.000 1.488 106 K HN 0.427 nan 8.250 nan 0.000 0.425 107 R N -0.251 119.691 120.500 -0.931 0.000 3.439 107 R HA 0.117 4.457 4.340 0.000 0.000 0.090 107 R C -1.700 174.064 176.300 -0.892 0.000 0.470 107 R CA 0.737 56.355 56.100 -0.803 0.000 0.323 107 R CB 0.769 30.670 30.300 -0.665 0.000 0.397 107 R HN 0.869 nan 8.270 nan 0.000 0.323 108 T N -0.215 113.931 114.554 -0.679 0.000 3.182 108 T HA 0.441 4.791 4.350 0.000 0.000 0.422 108 T C -1.983 172.824 174.700 0.180 0.000 1.154 108 T CA 0.295 62.474 62.100 0.133 0.000 1.018 108 T CB -0.930 67.999 68.868 0.102 0.000 1.458 108 T HN 1.586 nan 8.240 nan 0.000 0.423 109 A N 4.987 127.991 122.820 0.307 0.000 1.466 109 A HA 0.563 4.883 4.320 0.000 0.000 0.232 109 A C -3.292 174.524 177.584 0.387 0.000 0.829 109 A CA -0.267 51.918 52.037 0.248 0.000 0.563 109 A CB -0.369 18.722 19.000 0.152 0.000 0.755 109 A HN 0.733 nan 8.150 nan 0.000 0.326 110 P HA 0.638 nan 4.420 nan 0.000 0.320 110 P C -0.093 177.338 177.300 0.220 0.000 1.421 110 P CA 1.042 64.369 63.100 0.378 0.000 0.868 110 P CB 0.209 32.055 31.700 0.243 0.000 2.140 111 T N -2.393 112.230 114.554 0.115 0.000 1.959 111 T HA 0.126 4.476 4.350 0.000 0.000 0.656 111 T C -0.896 173.838 174.700 0.057 0.000 0.981 111 T CA -0.491 61.658 62.100 0.083 0.000 3.169 111 T CB -1.363 67.565 68.868 0.100 0.000 1.986 111 T HN 0.165 nan 8.240 nan 0.000 0.414 112 V N 1.999 121.919 119.914 0.011 0.000 3.160 112 V HA 1.042 5.163 4.120 0.000 0.000 0.310 112 V C -0.407 175.656 176.094 -0.053 0.000 1.181 112 V CA -0.698 61.586 62.300 -0.028 0.000 1.047 112 V CB 2.585 34.361 31.823 -0.078 0.000 1.068 112 V HN 1.547 nan 8.190 nan 0.000 0.441 113 S N 0.684 116.325 115.700 -0.099 0.000 2.669 113 S HA 0.561 5.031 4.470 0.000 0.000 0.304 113 S C -1.402 173.011 174.600 -0.312 0.000 1.021 113 S CA -0.577 57.496 58.200 -0.211 0.000 0.854 113 S CB 0.830 63.902 63.200 -0.213 0.000 1.048 113 S HN 0.705 nan 8.310 nan 0.000 0.452 114 I N 2.027 122.338 120.570 -0.432 0.000 2.607 114 I HA 0.662 4.832 4.170 0.000 0.000 0.305 114 I C -1.445 174.254 176.117 -0.695 0.000 0.995 114 I CA -1.190 59.868 61.300 -0.402 0.000 1.148 114 I CB 1.518 39.334 38.000 -0.306 0.000 1.323 114 I HN 0.810 nan 8.210 nan 0.000 0.461 115 F N 5.854 125.699 119.950 -0.175 0.000 2.745 115 F HA 0.353 4.880 4.527 0.000 0.000 0.343 115 F C -2.217 173.419 175.800 -0.274 0.000 1.196 115 F CA -1.706 56.190 58.000 -0.175 0.000 1.021 115 F CB 1.361 40.326 39.000 -0.058 0.000 1.297 115 F HN 0.228 nan 8.300 nan 0.000 0.486 116 P HA 0.177 nan 4.420 nan 0.000 0.274 116 P C -2.501 174.908 177.300 0.182 0.000 1.264 116 P CA -1.101 61.976 63.100 -0.037 0.000 0.795 116 P CB -0.173 31.940 31.700 0.689 0.000 1.064 117 P HA 0.058 nan 4.420 nan 0.000 0.271 117 P C -0.388 176.941 177.300 0.048 0.000 1.244 117 P CA 0.071 63.200 63.100 0.049 0.000 0.793 117 P CB 0.013 31.669 31.700 -0.073 0.000 0.984 118 S N -1.162 114.540 115.700 0.003 0.000 2.584 118 S HA 0.158 4.628 4.470 0.000 0.000 0.273 118 S C 1.638 176.229 174.600 -0.015 0.000 1.311 118 S CA 0.009 58.212 58.200 0.005 0.000 1.034 118 S CB 0.224 63.418 63.200 -0.010 0.000 0.939 118 S HN 0.697 nan 8.310 nan 0.000 0.513 119 T N 0.317 114.873 114.554 0.002 0.000 2.649 119 T HA -0.284 4.066 4.350 0.000 0.000 0.268 119 T C 1.495 176.175 174.700 -0.033 0.000 1.036 119 T CA 1.819 63.912 62.100 -0.012 0.000 1.157 119 T CB -0.798 68.070 68.868 0.001 0.000 0.861 119 T HN 0.728 nan 8.240 nan 0.000 0.445 120 E N 1.981 122.166 120.200 -0.024 0.000 2.000 120 E HA -0.280 4.070 4.350 0.000 0.000 0.199 120 E C 2.321 178.897 176.600 -0.040 0.000 1.011 120 E CA 1.883 58.266 56.400 -0.028 0.000 0.836 120 E CB -1.222 28.465 29.700 -0.021 0.000 0.778 120 E HN 0.710 nan 8.360 nan 0.000 0.462 121 Q N 1.009 120.785 119.800 -0.040 0.000 2.268 121 Q HA -0.216 4.124 4.340 0.000 0.000 0.213 121 Q C 2.026 177.984 176.000 -0.069 0.000 0.995 121 Q CA 1.728 57.502 55.803 -0.048 0.000 0.901 121 Q CB -0.429 28.283 28.738 -0.043 0.000 0.921 121 Q HN 0.325 nan 8.270 nan 0.000 0.421 122 L N -0.117 121.050 121.223 -0.094 0.000 2.022 122 L HA 0.219 4.559 4.340 0.000 0.000 0.204 122 L C 2.239 179.051 176.870 -0.097 0.000 1.076 122 L CA 1.900 56.653 54.840 -0.145 0.000 0.749 122 L CB -1.332 40.589 42.059 -0.230 0.000 0.903 122 L HN 0.283 nan 8.230 nan 0.000 0.439 123 A N -1.438 121.337 122.820 -0.074 0.000 2.266 123 A HA -0.181 4.139 4.320 0.000 0.000 0.219 123 A C 0.989 178.549 177.584 -0.039 0.000 1.178 123 A CA 1.784 53.792 52.037 -0.049 0.000 0.678 123 A CB -1.482 17.497 19.000 -0.035 0.000 0.789 123 A HN 0.566 nan 8.150 nan 0.000 0.486 124 T N -5.380 109.147 114.554 -0.045 0.000 3.209 124 T HA 0.507 4.857 4.350 0.000 0.000 0.366 124 T C 0.661 175.343 174.700 -0.030 0.000 1.293 124 T CA 0.406 62.487 62.100 -0.032 0.000 1.417 124 T CB 0.240 69.092 68.868 -0.026 0.000 1.013 124 T HN 1.766 nan 8.240 nan 0.000 0.572 125 G N 1.089 109.870 108.800 -0.030 0.000 2.233 125 G HA2 0.119 4.079 3.960 0.000 0.000 0.270 125 G HA3 0.119 4.079 3.960 0.000 0.000 0.270 125 G C 0.419 175.307 174.900 -0.021 0.000 1.011 125 G CA 0.014 45.102 45.100 -0.021 0.000 0.762 125 G HN 1.609 nan 8.290 nan 0.000 0.511 126 G N -1.630 107.149 108.800 -0.033 0.000 2.746 126 G HA2 0.843 4.803 3.960 0.000 0.000 0.297 126 G HA3 0.843 4.803 3.960 0.000 0.000 0.297 126 G C -0.700 174.163 174.900 -0.062 0.000 1.426 126 G CA 0.152 45.233 45.100 -0.032 0.000 0.989 126 G HN 1.592 nan 8.290 nan 0.000 0.520 127 A N 0.836 123.635 122.820 -0.036 0.000 2.330 127 A HA 0.836 5.156 4.320 0.000 0.000 0.313 127 A C -0.302 177.276 177.584 -0.009 0.000 1.124 127 A CA -0.634 51.379 52.037 -0.040 0.000 0.774 127 A CB 1.829 20.869 19.000 0.067 0.000 1.198 127 A HN 0.924 nan 8.150 nan 0.000 0.465 128 S N 1.589 117.269 115.700 -0.033 0.000 2.707 128 S HA 0.506 4.976 4.470 0.000 0.000 0.312 128 S C -0.348 174.209 174.600 -0.072 0.000 1.116 128 S CA -0.349 57.803 58.200 -0.080 0.000 1.078 128 S CB 0.819 63.969 63.200 -0.083 0.000 0.997 128 S HN 0.640 nan 8.310 nan 0.000 0.477 129 V N 4.329 124.144 119.914 -0.165 0.000 2.785 129 V HA 0.696 4.816 4.120 0.000 0.000 0.300 129 V C -0.013 176.042 176.094 -0.064 0.000 1.062 129 V CA -0.486 61.726 62.300 -0.148 0.000 1.029 129 V CB 1.422 33.054 31.823 -0.319 0.000 1.024 129 V HN 0.749 nan 8.190 nan 0.000 0.477 130 V N 0.978 121.028 119.914 0.226 0.000 2.770 130 V HA 0.343 4.463 4.120 0.000 0.000 0.280 130 V C -0.716 175.611 176.094 0.388 0.000 1.189 130 V CA -0.718 61.794 62.300 0.353 0.000 0.932 130 V CB 0.535 32.450 31.823 0.153 0.000 1.065 130 V HN 0.925 nan 8.190 nan 0.000 0.462 131 c N 6.659 125.513 118.600 0.423 0.000 2.464 131 c HA 0.654 5.224 4.570 0.000 0.000 0.370 131 c C 0.676 174.830 174.090 0.107 0.000 1.267 131 c CA -0.146 56.232 56.329 0.081 0.000 1.781 131 c CB -0.922 41.420 42.510 -0.279 0.000 2.431 131 c HN 0.957 nan 8.230 nan 0.000 0.556 132 L N 5.019 126.312 121.223 0.117 0.000 2.770 132 L HA 0.553 4.893 4.340 0.000 0.000 0.229 132 L C 0.616 177.532 176.870 0.078 0.000 1.173 132 L CA -0.460 54.461 54.840 0.135 0.000 0.871 132 L CB 0.747 42.936 42.059 0.216 0.000 1.682 132 L HN 0.747 nan 8.230 nan 0.000 0.523 133 M N 0.838 120.516 119.600 0.130 0.000 6.001 133 M HA 0.087 4.567 4.480 0.000 0.000 0.704 133 M C -1.528 174.949 176.300 0.295 0.000 2.507 133 M CA -0.287 55.074 55.300 0.100 0.000 0.146 133 M CB -0.189 32.422 32.600 0.019 0.000 1.405 133 M HN 0.412 nan 8.290 nan 0.000 0.749 134 N N 1.983 120.812 118.700 0.215 0.000 2.441 134 N HA 0.183 4.923 4.740 0.000 0.000 0.251 134 N C -0.337 175.285 175.510 0.186 0.000 1.242 134 N CA 0.842 54.000 53.050 0.179 0.000 0.898 134 N CB 0.146 38.703 38.487 0.116 0.000 1.100 134 N HN 0.508 nan 8.380 nan 0.000 0.443 135 N N -0.076 118.673 118.700 0.080 0.000 2.678 135 N HA -0.247 4.493 4.740 0.000 0.000 0.268 135 N C -1.109 174.474 175.510 0.122 0.000 1.010 135 N CA 0.246 53.311 53.050 0.025 0.000 0.784 135 N CB -1.402 37.112 38.487 0.045 0.000 0.905 135 N HN 0.443 nan 8.380 nan 0.000 0.552 136 F N -2.075 117.953 119.950 0.129 0.000 2.450 136 F HA 0.588 5.115 4.527 0.000 0.000 0.332 136 F C 0.832 176.825 175.800 0.321 0.000 1.093 136 F CA -1.389 56.733 58.000 0.204 0.000 1.003 136 F CB 0.721 39.741 39.000 0.035 0.000 1.151 136 F HN -0.038 nan 8.300 nan 0.000 0.474 137 Y N 3.342 123.946 120.300 0.508 0.000 2.433 137 Y HA 0.319 4.869 4.550 0.000 0.000 0.250 137 Y C -1.765 174.431 175.900 0.492 0.000 1.027 137 Y CA 0.001 58.300 58.100 0.333 0.000 1.040 137 Y CB -1.213 37.353 38.460 0.177 0.000 1.033 137 Y HN 0.382 nan 8.280 nan 0.000 0.469 138 P HA -0.041 nan 4.420 nan 0.000 0.254 138 P C 0.030 177.402 177.300 0.120 0.000 1.186 138 P CA 0.567 63.449 63.100 -0.364 0.000 0.868 138 P CB 0.175 31.860 31.700 -0.025 0.000 0.856 139 R N 4.041 124.456 120.500 -0.142 0.000 2.257 139 R HA -0.230 4.110 4.340 0.000 0.000 0.265 139 R C 0.385 176.749 176.300 0.107 0.000 1.191 139 R CA 1.960 57.970 56.100 -0.151 0.000 1.010 139 R CB -0.896 28.968 30.300 -0.726 0.000 0.883 139 R HN 0.432 nan 8.270 nan 0.000 0.473 140 D N -0.139 120.303 120.400 0.069 0.000 2.193 140 D HA 0.268 4.909 4.640 0.000 0.000 0.244 140 D C 0.211 176.535 176.300 0.040 0.000 1.064 140 D CA -0.731 53.287 54.000 0.028 0.000 0.845 140 D CB 1.117 41.909 40.800 -0.013 0.000 1.148 140 D HN 0.149 nan 8.370 nan 0.000 0.464 141 I N -0.189 120.286 120.570 -0.157 0.000 4.802 141 I HA 0.732 4.902 4.170 0.000 0.000 0.164 141 I C -0.223 175.792 176.117 -0.170 0.000 0.854 141 I CA -1.132 59.985 61.300 -0.305 0.000 1.935 141 I CB -0.750 36.821 38.000 -0.714 0.000 1.220 141 I HN 0.731 nan 8.210 nan 0.000 0.404 142 S N -0.243 115.334 115.700 -0.205 0.000 3.091 142 S HA 0.414 4.884 4.470 0.000 0.000 0.241 142 S C -0.781 173.739 174.600 -0.134 0.000 0.549 142 S CA -0.693 57.433 58.200 -0.123 0.000 0.659 142 S CB -1.340 61.814 63.200 -0.076 0.000 0.828 142 S HN 1.896 nan 8.310 nan 0.000 0.660 143 V N -0.395 119.455 119.914 -0.106 0.000 3.345 143 V HA 0.941 5.061 4.120 0.000 0.000 0.308 143 V C -0.195 175.855 176.094 -0.073 0.000 1.168 143 V CA -0.824 61.402 62.300 -0.123 0.000 1.024 143 V CB 1.796 33.541 31.823 -0.130 0.000 1.211 143 V HN 1.113 nan 8.190 nan 0.000 0.461 144 K N 0.876 121.210 120.400 -0.110 0.000 2.690 144 K HA 0.257 4.577 4.320 0.000 0.000 0.264 144 K C -2.246 174.310 176.600 -0.074 0.000 1.040 144 K CA -0.070 56.192 56.287 -0.042 0.000 0.946 144 K CB 1.678 34.151 32.500 -0.045 0.000 1.268 144 K HN 0.856 nan 8.250 nan 0.000 0.473 145 W N 4.455 125.748 121.300 -0.013 0.000 2.357 145 W HA 0.271 4.931 4.660 0.000 0.000 0.317 145 W C 0.736 177.264 176.519 0.014 0.000 1.101 145 W CA -0.151 57.193 57.345 -0.001 0.000 1.380 145 W CB 0.794 30.249 29.460 -0.008 0.000 1.266 145 W HN 0.221 nan 8.180 nan 0.000 0.419 146 K N 2.566 123.115 120.400 0.248 0.000 2.526 146 K HA 0.780 5.100 4.320 0.000 0.000 0.256 146 K C -0.964 175.812 176.600 0.292 0.000 1.035 146 K CA -0.837 55.562 56.287 0.186 0.000 1.011 146 K CB 1.071 33.621 32.500 0.083 0.000 1.343 146 K HN 0.260 nan 8.250 nan 0.000 0.510 147 I N 0.958 121.622 120.570 0.156 0.000 2.744 147 I HA -0.022 4.148 4.170 0.000 0.000 0.285 147 I C -1.329 174.713 176.117 -0.125 0.000 1.530 147 I CA -0.971 60.375 61.300 0.076 0.000 1.064 147 I CB 1.529 39.546 38.000 0.029 0.000 1.429 147 I HN 0.543 nan 8.210 nan 0.000 0.425 148 D N 5.196 125.486 120.400 -0.184 0.000 2.518 148 D HA 0.109 4.749 4.640 0.000 0.000 0.270 148 D C 1.307 177.406 176.300 -0.335 0.000 1.338 148 D CA 1.031 54.918 54.000 -0.189 0.000 0.983 148 D CB 0.271 40.975 40.800 -0.160 0.000 1.126 148 D HN 1.069 nan 8.370 nan 0.000 0.543 149 G N 2.948 111.710 108.800 -0.063 0.000 2.200 149 G HA2 -0.389 3.571 3.960 0.000 0.000 0.268 149 G HA3 -0.389 3.571 3.960 0.000 0.000 0.268 149 G C 1.006 175.890 174.900 -0.027 0.000 0.986 149 G CA 1.045 46.122 45.100 -0.037 0.000 0.677 149 G HN 0.594 nan 8.290 nan 0.000 0.532 150 T N -0.503 114.046 114.554 -0.008 0.000 3.021 150 T HA 0.332 4.683 4.350 0.000 0.000 0.245 150 T C 0.816 175.515 174.700 -0.001 0.000 1.028 150 T CA 1.511 63.592 62.100 -0.031 0.000 1.139 150 T CB 0.071 68.902 68.868 -0.060 0.000 0.884 150 T HN 1.610 nan 8.240 nan 0.000 0.457 151 E N 1.511 121.738 120.200 0.045 0.000 2.663 151 E HA -0.146 4.205 4.350 0.000 0.000 0.190 151 E C -0.932 175.719 176.600 0.085 0.000 1.367 151 E CA -0.067 56.382 56.400 0.080 0.000 0.699 151 E CB -1.569 28.163 29.700 0.053 0.000 1.132 151 E HN -0.006 nan 8.360 nan 0.000 0.402 152 R N 1.897 122.461 120.500 0.106 0.000 2.543 152 R HA 0.388 4.728 4.340 0.000 0.000 0.277 152 R C 1.372 177.723 176.300 0.084 0.000 1.074 152 R CA 0.134 56.280 56.100 0.077 0.000 1.076 152 R CB 0.628 30.964 30.300 0.061 0.000 0.993 152 R HN 0.686 nan 8.270 nan 0.000 0.459 153 R N 0.589 121.119 120.500 0.051 0.000 2.140 153 R HA 0.002 4.342 4.340 0.000 0.000 0.200 153 R C -0.087 176.253 176.300 0.065 0.000 1.069 153 R CA 0.656 56.796 56.100 0.066 0.000 1.088 153 R CB 0.295 30.622 30.300 0.044 0.000 1.012 153 R HN 0.768 nan 8.270 nan 0.000 0.500 154 D N -2.395 118.011 120.400 0.010 0.000 2.570 154 D HA 0.327 4.967 4.640 0.000 0.000 0.266 154 D C 0.694 176.971 176.300 -0.038 0.000 1.182 154 D CA 0.111 54.105 54.000 -0.011 0.000 1.088 154 D CB 0.023 40.816 40.800 -0.012 0.000 1.186 154 D HN 0.209 nan 8.370 nan 0.000 0.618 155 G N -1.720 107.047 108.800 -0.054 0.000 2.163 155 G HA2 -0.053 3.907 3.960 0.000 0.000 0.213 155 G HA3 -0.053 3.907 3.960 0.000 0.000 0.213 155 G C 0.184 175.009 174.900 -0.124 0.000 0.991 155 G CA 0.300 45.353 45.100 -0.078 0.000 0.653 155 G HN 1.144 nan 8.290 nan 0.000 0.518 156 V N -2.249 117.594 119.914 -0.118 0.000 3.093 156 V HA 0.977 5.097 4.120 0.000 0.000 0.320 156 V C -0.178 175.889 176.094 -0.045 0.000 1.093 156 V CA -1.492 60.731 62.300 -0.129 0.000 1.016 156 V CB 2.101 33.835 31.823 -0.148 0.000 1.096 156 V HN 0.771 nan 8.190 nan 0.000 0.452 157 L N 2.454 123.665 121.223 -0.020 0.000 2.905 157 L HA 0.593 4.933 4.340 0.000 0.000 0.260 157 L C -1.529 175.357 176.870 0.027 0.000 0.933 157 L CA -0.262 54.580 54.840 0.003 0.000 1.034 157 L CB 1.404 43.454 42.059 -0.014 0.000 1.550 157 L HN 1.193 nan 8.230 nan 0.000 0.480 158 D N 1.387 121.812 120.400 0.041 0.000 2.533 158 D HA 0.901 5.541 4.640 0.000 0.000 0.247 158 D C -0.405 175.921 176.300 0.043 0.000 1.056 158 D CA -0.509 53.525 54.000 0.056 0.000 1.054 158 D CB 1.848 42.693 40.800 0.075 0.000 1.400 158 D HN 0.397 nan 8.370 nan 0.000 0.533 159 S N -1.586 114.145 115.700 0.052 0.000 2.732 159 S HA 0.632 5.102 4.470 0.000 0.000 0.293 159 S C 0.078 174.719 174.600 0.068 0.000 1.159 159 S CA -0.233 57.996 58.200 0.047 0.000 0.847 159 S CB 1.384 64.609 63.200 0.040 0.000 1.169 159 S HN 1.102 nan 8.310 nan 0.000 0.501 160 V N -2.519 117.436 119.914 0.067 0.000 3.380 160 V HA 0.450 4.570 4.120 0.000 0.000 0.277 160 V C 0.470 176.627 176.094 0.106 0.000 1.590 160 V CA 0.982 63.341 62.300 0.099 0.000 1.019 160 V CB -0.840 31.023 31.823 0.067 0.000 0.828 160 V HN 2.334 nan 8.190 nan 0.000 0.427 161 T N -0.723 113.881 114.554 0.082 0.000 0.541 161 T HA -0.148 4.202 4.350 0.000 0.000 0.774 161 T C -0.635 174.145 174.700 0.134 0.000 0.992 161 T CA 0.843 62.990 62.100 0.079 0.000 4.077 161 T CB -1.701 67.203 68.868 0.059 0.000 2.303 161 T HN 0.689 nan 8.240 nan 0.000 0.398 162 D N 0.750 121.204 120.400 0.089 0.000 2.385 162 D HA 0.459 5.099 4.640 0.000 0.000 0.254 162 D C 0.284 176.548 176.300 -0.059 0.000 1.053 162 D CA -0.472 53.584 54.000 0.094 0.000 0.992 162 D CB 0.771 41.594 40.800 0.037 0.000 1.145 162 D HN 0.698 nan 8.370 nan 0.000 0.523 163 Q N 0.789 120.478 119.800 -0.185 0.000 2.300 163 Q HA 0.023 4.363 4.340 0.000 0.000 0.280 163 Q C -0.714 175.155 176.000 -0.218 0.000 1.033 163 Q CA 0.256 55.791 55.803 -0.447 0.000 0.903 163 Q CB 0.595 29.136 28.738 -0.329 0.000 1.195 163 Q HN 0.329 nan 8.270 nan 0.000 0.386 164 D N 0.464 120.732 120.400 -0.220 0.000 2.423 164 D HA -0.080 4.560 4.640 0.000 0.000 0.238 164 D C 1.203 177.460 176.300 -0.072 0.000 1.142 164 D CA 0.396 54.325 54.000 -0.117 0.000 0.884 164 D CB 0.932 41.670 40.800 -0.103 0.000 1.199 164 D HN 0.544 nan 8.370 nan 0.000 0.438 165 S N 2.795 118.470 115.700 -0.041 0.000 2.356 165 S HA -0.202 4.268 4.470 0.000 0.000 0.223 165 S C 1.579 176.171 174.600 -0.014 0.000 1.032 165 S CA 1.214 59.404 58.200 -0.016 0.000 1.005 165 S CB 0.012 63.209 63.200 -0.004 0.000 0.867 165 S HN 0.429 nan 8.310 nan 0.000 0.449 166 K N 1.236 121.624 120.400 -0.021 0.000 2.019 166 K HA 0.003 4.323 4.320 0.000 0.000 0.209 166 K C -0.008 176.576 176.600 -0.027 0.000 1.032 166 K CA 1.318 57.594 56.287 -0.018 0.000 0.947 166 K CB -0.104 32.388 32.500 -0.014 0.000 0.757 166 K HN 0.603 nan 8.250 nan 0.000 0.444 167 D N -0.313 120.065 120.400 -0.037 0.000 2.551 167 D HA 0.098 4.738 4.640 0.000 0.000 0.294 167 D C -0.732 175.532 176.300 -0.059 0.000 1.201 167 D CA -0.290 53.687 54.000 -0.038 0.000 0.941 167 D CB 0.878 41.665 40.800 -0.022 0.000 0.995 167 D HN -0.072 nan 8.370 nan 0.000 0.502 168 S N 0.518 116.175 115.700 -0.072 0.000 3.186 168 S HA -0.194 4.276 4.470 0.000 0.000 0.297 168 S C 0.729 175.255 174.600 -0.122 0.000 0.538 168 S CA 1.284 59.423 58.200 -0.101 0.000 1.302 168 S CB -1.540 61.627 63.200 -0.056 0.000 0.694 168 S HN 0.787 nan 8.310 nan 0.000 0.311 169 T N -1.429 113.032 114.554 -0.154 0.000 2.943 169 T HA 0.665 5.015 4.350 0.000 0.000 0.284 169 T C -0.085 174.332 174.700 -0.472 0.000 1.015 169 T CA -0.838 61.150 62.100 -0.188 0.000 1.042 169 T CB 0.823 69.647 68.868 -0.073 0.000 1.055 169 T HN 0.132 nan 8.240 nan 0.000 0.500 170 Y N -0.083 119.926 120.300 -0.485 0.000 2.496 170 Y HA 0.653 5.203 4.550 0.000 0.000 0.325 170 Y C 0.974 176.404 175.900 -0.784 0.000 1.271 170 Y CA -0.780 56.949 58.100 -0.619 0.000 1.368 170 Y CB 1.553 39.563 38.460 -0.750 0.000 1.415 170 Y HN 0.730 nan 8.280 nan 0.000 0.527 171 S N 1.111 116.667 115.700 -0.240 0.000 2.595 171 S HA 0.677 5.147 4.470 0.000 0.000 0.281 171 S C -1.419 173.310 174.600 0.215 0.000 1.117 171 S CA -0.910 57.295 58.200 0.008 0.000 0.873 171 S CB 1.879 65.102 63.200 0.038 0.000 1.108 171 S HN 0.576 nan 8.310 nan 0.000 0.477 172 M N 3.051 122.846 119.600 0.325 0.000 2.265 172 M HA 0.309 4.789 4.480 0.000 0.000 0.262 172 M C -1.486 174.910 176.300 0.160 0.000 1.026 172 M CA -0.235 55.215 55.300 0.249 0.000 0.987 172 M CB 1.613 34.401 32.600 0.312 0.000 1.937 172 M HN 0.725 nan 8.290 nan 0.000 0.481 173 S N 3.531 119.305 115.700 0.123 0.000 2.454 173 S HA 0.838 5.309 4.470 0.000 0.000 0.306 173 S C -0.759 173.908 174.600 0.111 0.000 1.100 173 S CA -0.223 58.045 58.200 0.113 0.000 1.087 173 S CB 1.705 64.961 63.200 0.092 0.000 1.019 173 S HN 0.785 nan 8.310 nan 0.000 0.480 174 S N 2.609 118.397 115.700 0.147 0.000 2.549 174 S HA 0.826 5.296 4.470 0.000 0.000 0.280 174 S C -0.426 174.326 174.600 0.254 0.000 1.109 174 S CA -0.401 57.904 58.200 0.176 0.000 0.905 174 S CB 1.525 64.858 63.200 0.220 0.000 1.081 174 S HN 1.184 nan 8.310 nan 0.000 0.477 175 T N 0.634 115.269 114.554 0.136 0.000 2.942 175 T HA 0.756 5.106 4.350 0.000 0.000 0.289 175 T C -0.435 174.116 174.700 -0.248 0.000 1.044 175 T CA -0.891 61.215 62.100 0.009 0.000 1.023 175 T CB 1.208 70.032 68.868 -0.072 0.000 1.123 175 T HN 1.371 nan 8.240 nan 0.000 0.512 176 L N 0.238 121.066 121.223 -0.658 0.000 2.409 176 L HA 0.846 5.186 4.340 0.000 0.000 0.272 176 L C -0.968 175.554 176.870 -0.581 0.000 0.980 176 L CA -0.628 53.688 54.840 -0.873 0.000 0.826 176 L CB 2.174 43.114 42.059 -1.865 0.000 1.268 176 L HN 0.924 nan 8.230 nan 0.000 0.407 177 S N 4.816 120.306 115.700 -0.350 0.000 2.538 177 S HA 0.806 5.276 4.470 0.000 0.000 0.288 177 S C -0.625 173.889 174.600 -0.142 0.000 1.108 177 S CA -0.835 57.234 58.200 -0.218 0.000 0.971 177 S CB 1.859 64.976 63.200 -0.139 0.000 1.041 177 S HN 0.694 nan 8.310 nan 0.000 0.483 178 L N 1.137 122.315 121.223 -0.074 0.000 2.171 178 L HA 0.624 4.964 4.340 0.000 0.000 0.253 178 L C 0.844 177.728 176.870 0.024 0.000 1.054 178 L CA -1.172 53.664 54.840 -0.007 0.000 0.927 178 L CB 1.707 43.803 42.059 0.061 0.000 1.513 178 L HN 0.944 nan 8.230 nan 0.000 0.471 179 T N -2.641 111.939 114.554 0.043 0.000 2.734 179 T HA -0.015 4.335 4.350 0.000 0.000 0.314 179 T C 0.754 175.504 174.700 0.083 0.000 1.057 179 T CA -0.053 62.075 62.100 0.047 0.000 1.047 179 T CB 0.891 69.787 68.868 0.046 0.000 0.991 179 T HN 0.698 nan 8.240 nan 0.000 0.540 180 K N 0.356 120.789 120.400 0.055 0.000 2.137 180 K HA 0.077 4.397 4.320 0.000 0.000 0.202 180 K C 2.417 179.104 176.600 0.146 0.000 1.052 180 K CA 0.756 57.077 56.287 0.058 0.000 0.961 180 K CB -0.802 31.703 32.500 0.008 0.000 0.741 180 K HN 0.721 nan 8.250 nan 0.000 0.452 181 A N 2.804 125.682 122.820 0.096 0.000 1.912 181 A HA -0.314 4.006 4.320 0.000 0.000 0.217 181 A C 1.817 179.463 177.584 0.103 0.000 1.309 181 A CA 2.630 54.715 52.037 0.081 0.000 0.726 181 A CB -1.427 17.601 19.000 0.047 0.000 0.840 181 A HN 0.732 nan 8.150 nan 0.000 0.473 182 D N -2.102 118.351 120.400 0.089 0.000 2.264 182 D HA -0.206 4.434 4.640 0.000 0.000 0.208 182 D C 1.611 177.989 176.300 0.131 0.000 0.966 182 D CA 1.481 55.502 54.000 0.035 0.000 0.864 182 D CB -0.762 40.062 40.800 0.041 0.000 0.933 182 D HN 0.638 nan 8.370 nan 0.000 0.499 183 Y N 1.735 122.124 120.300 0.148 0.000 2.064 183 Y HA -0.357 4.194 4.550 0.000 0.000 0.262 183 Y C 1.617 177.657 175.900 0.234 0.000 1.243 183 Y CA 2.998 61.267 58.100 0.282 0.000 1.096 183 Y CB -0.403 38.166 38.460 0.182 0.000 0.915 183 Y HN 0.075 nan 8.280 nan 0.000 0.505 184 E N -0.545 119.848 120.200 0.321 0.000 2.489 184 E HA -0.017 4.333 4.350 0.000 0.000 0.193 184 E C 1.551 178.209 176.600 0.096 0.000 1.057 184 E CA 0.529 57.166 56.400 0.396 0.000 0.866 184 E CB -0.046 29.803 29.700 0.249 0.000 0.916 184 E HN 0.470 nan 8.360 nan 0.000 0.500 185 S N 0.672 116.310 115.700 -0.104 0.000 2.710 185 S HA 0.008 4.479 4.470 0.000 0.000 0.224 185 S C 0.062 174.177 174.600 -0.809 0.000 0.948 185 S CA -0.320 57.637 58.200 -0.406 0.000 0.949 185 S CB -0.060 62.859 63.200 -0.467 0.000 0.778 185 S HN 0.134 nan 8.310 nan 0.000 0.498 186 H N -0.878 118.077 119.070 -0.191 0.000 3.037 186 H HA 0.282 4.838 4.556 0.000 0.000 0.336 186 H C -0.250 174.800 175.328 -0.463 0.000 1.323 186 H CA -0.690 55.143 56.048 -0.358 0.000 1.159 186 H CB 0.943 30.370 29.762 -0.559 0.000 1.882 186 H HN 0.220 nan 8.280 nan 0.000 0.535 187 N N -0.008 118.517 118.700 -0.292 0.000 2.463 187 N HA 0.045 4.785 4.740 0.000 0.000 0.183 187 N C -0.376 174.862 175.510 -0.453 0.000 1.064 187 N CA 0.040 52.898 53.050 -0.320 0.000 0.879 187 N CB 0.531 38.904 38.487 -0.189 0.000 1.148 187 N HN 0.209 nan 8.380 nan 0.000 0.451 188 L N 0.689 121.644 121.223 -0.446 0.000 2.281 188 L HA 0.385 4.725 4.340 0.000 0.000 0.285 188 L C -1.269 175.309 176.870 -0.487 0.000 1.074 188 L CA -0.442 54.183 54.840 -0.357 0.000 0.817 188 L CB -0.309 41.606 42.059 -0.239 0.000 1.168 188 L HN 0.027 nan 8.230 nan 0.000 0.434 189 Y N 1.154 121.494 120.300 0.067 0.000 2.362 189 Y HA 0.599 5.150 4.550 0.000 0.000 0.326 189 Y C 0.148 176.331 175.900 0.472 0.000 1.083 189 Y CA -0.759 57.601 58.100 0.432 0.000 1.073 189 Y CB 2.703 41.713 38.460 0.916 0.000 1.211 189 Y HN 0.716 nan 8.280 nan 0.000 0.433 190 T N 2.462 117.267 114.554 0.417 0.000 2.900 190 T HA 0.531 4.881 4.350 0.000 0.000 0.303 190 T C -1.906 172.730 174.700 -0.107 0.000 1.142 190 T CA -0.465 61.711 62.100 0.126 0.000 1.007 190 T CB 1.325 70.227 68.868 0.058 0.000 1.156 190 T HN 0.741 nan 8.240 nan 0.000 0.490 191 c N 4.241 122.634 118.600 -0.344 0.000 2.432 191 c HA 0.720 5.290 4.570 0.000 0.000 0.334 191 c C -0.355 173.510 174.090 -0.375 0.000 1.155 191 c CA -0.483 55.473 56.329 -0.622 0.000 1.335 191 c CB -0.126 41.689 42.510 -1.158 0.000 1.964 191 c HN 1.021 nan 8.230 nan 0.000 0.444 192 E N 2.862 122.894 120.200 -0.280 0.000 2.319 192 E HA 0.459 4.810 4.350 0.000 0.000 0.268 192 E C 0.308 176.779 176.600 -0.215 0.000 1.050 192 E CA -0.309 55.977 56.400 -0.190 0.000 0.878 192 E CB 1.713 31.339 29.700 -0.123 0.000 1.066 192 E HN 0.590 nan 8.360 nan 0.000 0.406 193 V N 1.496 121.305 119.914 -0.176 0.000 3.263 193 V HA 0.188 4.309 4.120 0.000 0.000 0.208 193 V C -0.197 175.803 176.094 -0.157 0.000 1.184 193 V CA -0.218 61.967 62.300 -0.192 0.000 1.341 193 V CB 0.211 31.921 31.823 -0.189 0.000 1.238 193 V HN 0.498 nan 8.190 nan 0.000 0.504 194 V N 0.736 120.577 119.914 -0.121 0.000 3.144 194 V HA -0.152 3.968 4.120 0.000 0.000 0.452 194 V C -0.102 175.957 176.094 -0.060 0.000 0.682 194 V CA 0.723 62.981 62.300 -0.070 0.000 1.986 194 V CB -0.991 30.791 31.823 -0.068 0.000 2.461 194 V HN 0.819 nan 8.190 nan 0.000 0.493 195 H N 4.364 123.364 119.070 -0.116 0.000 4.577 195 H HA 0.502 5.058 4.556 0.000 0.000 0.128 195 H C 1.436 176.729 175.328 -0.057 0.000 1.298 195 H CA 0.539 56.516 56.048 -0.119 0.000 1.079 195 H CB 0.768 30.472 29.762 -0.098 0.000 1.566 195 H HN 0.666 nan 8.280 nan 0.000 0.316 196 K N -1.227 119.193 120.400 0.033 0.000 2.255 196 K HA -0.002 4.318 4.320 0.000 0.000 0.161 196 K C 0.279 176.827 176.600 -0.088 0.000 1.937 196 K CA 0.718 56.965 56.287 -0.067 0.000 1.030 196 K CB -0.352 32.075 32.500 -0.121 0.000 1.857 196 K HN 0.288 nan 8.250 nan 0.000 0.500 197 T N -1.381 113.127 114.554 -0.077 0.000 3.278 197 T HA 0.369 4.719 4.350 0.000 0.000 0.251 197 T C -0.001 174.696 174.700 -0.004 0.000 1.039 197 T CA 0.000 62.055 62.100 -0.075 0.000 0.935 197 T CB 0.137 68.975 68.868 -0.050 0.000 1.034 197 T HN 0.152 nan 8.240 nan 0.000 0.575 198 S N -0.047 115.657 115.700 0.007 0.000 2.543 198 S HA 0.489 4.959 4.470 0.000 0.000 0.273 198 S C 0.928 175.530 174.600 0.004 0.000 1.152 198 S CA -0.140 58.065 58.200 0.008 0.000 0.910 198 S CB 1.614 64.823 63.200 0.015 0.000 1.105 198 S HN 0.376 nan 8.310 nan 0.000 0.465 199 S N 2.631 118.330 115.700 -0.002 0.000 2.336 199 S HA 0.080 4.551 4.470 0.000 0.000 0.216 199 S C 1.127 175.723 174.600 -0.007 0.000 1.032 199 S CA 0.746 58.944 58.200 -0.004 0.000 0.973 199 S CB -0.627 62.570 63.200 -0.005 0.000 0.888 199 S HN 0.830 nan 8.310 nan 0.000 0.455 200 S N 4.385 120.081 115.700 -0.007 0.000 2.498 200 S HA 0.334 4.804 4.470 0.000 0.000 0.281 200 S C -2.097 172.494 174.600 -0.014 0.000 1.265 200 S CA -1.425 56.768 58.200 -0.011 0.000 1.071 200 S CB 0.106 63.300 63.200 -0.010 0.000 0.894 200 S HN 0.235 nan 8.310 nan 0.000 0.491 201 P HA 0.262 nan 4.420 nan 0.000 0.312 201 P C -0.788 176.491 177.300 -0.036 0.000 1.307 201 P CA -0.538 62.542 63.100 -0.034 0.000 0.738 201 P CB 0.124 31.793 31.700 -0.052 0.000 1.422 202 V N -1.724 118.160 119.914 -0.050 0.000 2.547 202 V HA 0.731 4.851 4.120 0.000 0.000 0.299 202 V C -0.013 176.027 176.094 -0.090 0.000 1.040 202 V CA -0.800 61.464 62.300 -0.060 0.000 0.913 202 V CB 1.377 33.163 31.823 -0.062 0.000 0.992 202 V HN 0.460 nan 8.190 nan 0.000 0.449 203 V N 3.244 123.104 119.914 -0.089 0.000 2.871 203 V HA 0.506 4.626 4.120 0.000 0.000 0.283 203 V C -1.453 174.583 176.094 -0.097 0.000 1.422 203 V CA -0.531 61.700 62.300 -0.115 0.000 0.943 203 V CB 2.071 33.835 31.823 -0.098 0.000 1.125 203 V HN 0.953 nan 8.190 nan 0.000 0.440 204 K N 3.626 123.952 120.400 -0.124 0.000 2.208 204 K HA 0.812 5.133 4.320 0.000 0.000 0.247 204 K C -0.160 176.405 176.600 -0.058 0.000 0.953 204 K CA -0.460 55.773 56.287 -0.092 0.000 0.837 204 K CB 2.124 34.551 32.500 -0.121 0.000 1.131 204 K HN 0.764 nan 8.250 nan 0.000 0.431 205 S N 0.269 115.981 115.700 0.019 0.000 4.333 205 S HA 0.566 5.036 4.470 0.000 0.000 0.203 205 S C -1.323 173.455 174.600 0.298 0.000 1.107 205 S CA -0.364 57.913 58.200 0.130 0.000 1.753 205 S CB -0.005 63.245 63.200 0.083 0.000 1.009 205 S HN 0.599 nan 8.310 nan 0.000 0.779 206 F N 1.995 121.959 119.950 0.025 0.000 2.159 206 F HA -0.060 4.467 4.527 0.000 0.000 0.522 206 F C -1.544 174.306 175.800 0.083 0.000 1.290 206 F CA -0.128 57.917 58.000 0.075 0.000 1.674 206 F CB -0.643 38.424 39.000 0.111 0.000 2.679 206 F HN 0.469 nan 8.300 nan 0.000 0.723 207 N N 6.845 125.260 118.700 -0.474 0.000 2.540 207 N HA 0.394 5.134 4.740 0.000 0.000 0.275 207 N C 0.645 175.910 175.510 -0.408 0.000 1.053 207 N CA -0.292 52.504 53.050 -0.424 0.000 0.876 207 N CB 2.210 40.578 38.487 -0.198 0.000 1.284 207 N HN 0.836 nan 8.380 nan 0.000 0.518 208 R N 1.524 121.744 120.500 -0.467 0.000 3.181 208 R HA -0.320 4.020 4.340 0.000 0.000 0.675 208 R C 0.671 176.946 176.300 -0.042 0.000 0.246 208 R CA 2.669 58.656 56.100 -0.189 0.000 1.920 208 R CB -0.514 29.727 30.300 -0.098 0.000 0.685 208 R HN 0.695 nan 8.270 nan 0.000 0.630 209 N N 1.815 120.520 118.700 0.008 0.000 2.678 209 N HA -0.024 4.716 4.740 0.000 0.000 0.223 209 N C -1.007 174.517 175.510 0.024 0.000 1.455 209 N CA 0.832 53.906 53.050 0.040 0.000 0.907 209 N CB -0.040 38.465 38.487 0.030 0.000 1.239 209 N HN 0.290 nan 8.380 nan 0.000 0.497 210 E N -0.237 119.968 120.200 0.009 0.000 2.224 210 E HA 0.625 4.975 4.350 0.000 0.000 0.265 210 E C -0.775 175.881 176.600 0.093 0.000 0.878 210 E CA -0.658 55.757 56.400 0.025 0.000 0.759 210 E CB 1.558 31.247 29.700 -0.017 0.000 1.164 210 E HN 0.519 nan 8.360 nan 0.000 0.414 211 C N 0.000 119.359 119.300 0.098 0.000 2.653 211 C HA 0.000 4.460 4.460 0.000 0.000 0.325 211 C CA 0.000 59.095 59.018 0.128 0.000 1.963 211 C CB 0.000 27.837 27.740 0.162 0.000 2.134 211 C HN 0.000 nan 8.230 nan 0.000 0.568