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 3gmu_1_B DATA FIRST_RESID 1 DATA SEQUENCE AGVMTGAKFT QIQFGMTRQQ VLDIAGAENc ETGGSFGDSI HcRGHAAGDY DATA SEQUENCE YAYATFGFTS AAADAKVDSK SQEKLLAPSA PTLTLAKFNQ VTVGMTRAQV DATA SEQUENCE LATVGQGScT TWSEYYPAYP STAGVTLSLS cFDVDGYSST GFYRGSAHLW DATA SEQUENCE FTDGVLQGKR QWDLV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.590 177.584 0.009 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.003 19.000 0.006 0.000 0.831 2 G N -1.059 107.747 108.800 0.009 0.000 2.760 2 G HA2 0.375 4.348 3.960 0.023 0.000 0.246 2 G HA3 0.375 4.348 3.960 0.023 0.000 0.246 2 G C 0.419 175.327 174.900 0.013 0.000 1.359 2 G CA -0.027 45.082 45.100 0.015 0.000 0.861 2 G HN 2.416 nan 8.290 nan 0.000 0.541 3 V N -2.034 117.892 119.914 0.020 0.000 3.489 3 V HA 0.782 4.916 4.120 0.023 0.000 0.297 3 V C 1.291 177.400 176.094 0.026 0.000 1.071 3 V CA 0.303 62.610 62.300 0.012 0.000 1.074 3 V CB 1.160 32.996 31.823 0.022 0.000 1.188 3 V HN 1.628 nan 8.190 nan 0.000 0.458 4 M N 3.195 122.805 119.600 0.017 0.000 2.238 4 M HA 0.430 4.924 4.480 0.023 0.000 0.350 4 M C 0.085 176.425 176.300 0.067 0.000 1.321 4 M CA 0.796 56.128 55.300 0.052 0.000 1.097 4 M CB -0.097 32.530 32.600 0.044 0.000 1.713 4 M HN 1.233 nan 8.290 nan 0.000 0.455 5 T N 1.397 116.008 114.554 0.096 0.000 2.907 5 T HA 0.685 5.048 4.350 0.023 0.000 0.290 5 T C 0.968 175.741 174.700 0.121 0.000 1.066 5 T CA -0.563 61.597 62.100 0.100 0.000 1.012 5 T CB 1.272 70.192 68.868 0.086 0.000 1.184 5 T HN 0.661 nan 8.240 nan 0.000 0.522 6 G N 0.233 109.092 108.800 0.098 0.000 2.440 6 G HA2 -0.044 3.930 3.960 0.023 0.000 0.218 6 G HA3 -0.044 3.930 3.960 0.023 0.000 0.218 6 G C 1.681 176.680 174.900 0.166 0.000 1.154 6 G CA 0.960 46.129 45.100 0.114 0.000 0.767 6 G HN 1.133 nan 8.290 nan 0.000 0.552 7 A N 0.934 123.822 122.820 0.114 0.000 1.892 7 A HA -0.097 4.237 4.320 0.023 0.000 0.218 7 A C 2.307 179.952 177.584 0.101 0.000 1.188 7 A CA 2.154 54.248 52.037 0.094 0.000 0.631 7 A CB -0.445 18.590 19.000 0.059 0.000 0.822 7 A HN 0.394 nan 8.150 nan 0.000 0.447 8 K N -1.823 118.643 120.400 0.109 0.000 2.147 8 K HA -0.093 4.241 4.320 0.023 0.000 0.205 8 K C 1.706 178.386 176.600 0.134 0.000 1.049 8 K CA 1.431 57.773 56.287 0.092 0.000 0.936 8 K CB -0.288 32.270 32.500 0.097 0.000 0.722 8 K HN 0.528 nan 8.250 nan 0.000 0.446 9 F N 1.537 121.532 119.950 0.074 0.000 2.186 9 F HA -0.177 4.363 4.527 0.021 0.000 0.299 9 F C 2.046 177.883 175.800 0.063 0.000 1.090 9 F CA 1.336 59.410 58.000 0.123 0.000 1.307 9 F CB -0.146 38.921 39.000 0.111 0.000 1.019 9 F HN -0.111 nan 8.300 nan 0.000 0.489 10 T N -0.272 114.381 114.554 0.165 0.000 2.904 10 T HA -0.153 4.211 4.350 0.023 0.000 0.267 10 T C 1.758 176.428 174.700 -0.049 0.000 1.059 10 T CA 1.382 63.520 62.100 0.064 0.000 1.137 10 T CB -0.152 68.788 68.868 0.120 0.000 0.879 10 T HN 0.346 nan 8.240 nan 0.000 0.467 11 Q N 0.002 119.777 119.800 -0.042 0.000 2.297 11 Q HA 0.165 4.518 4.340 0.023 0.000 0.204 11 Q C 0.374 176.289 176.000 -0.141 0.000 0.962 11 Q CA 0.477 56.239 55.803 -0.068 0.000 0.879 11 Q CB -0.040 28.675 28.738 -0.039 0.000 0.947 11 Q HN 0.498 nan 8.270 nan 0.000 0.462 12 I N 1.937 122.370 120.570 -0.229 0.000 2.496 12 I HA -0.009 4.175 4.170 0.023 0.000 0.285 12 I C 0.073 175.958 176.117 -0.386 0.000 1.080 12 I CA -0.163 60.928 61.300 -0.348 0.000 1.404 12 I CB 0.670 38.346 38.000 -0.539 0.000 1.403 12 I HN 0.079 nan 8.210 nan 0.000 0.539 13 Q N 5.536 125.141 119.800 -0.325 0.000 2.309 13 Q HA 0.439 4.793 4.340 0.023 0.000 0.264 13 Q C -0.681 175.123 176.000 -0.328 0.000 1.008 13 Q CA -0.951 54.696 55.803 -0.260 0.000 0.853 13 Q CB 1.901 30.576 28.738 -0.105 0.000 1.314 13 Q HN 0.313 nan 8.270 nan 0.000 0.448 14 F N 0.635 120.493 119.950 -0.154 0.000 2.629 14 F HA 0.156 4.718 4.527 0.058 0.000 0.369 14 F C 1.755 177.404 175.800 -0.251 0.000 1.125 14 F CA 2.125 59.965 58.000 -0.266 0.000 1.330 14 F CB 0.135 39.005 39.000 -0.217 0.000 1.071 14 F HN 0.852 nan 8.300 nan 0.000 0.595 15 G N 2.176 110.818 108.800 -0.263 0.000 2.225 15 G HA2 -0.311 3.662 3.960 0.023 0.000 0.254 15 G HA3 -0.311 3.662 3.960 0.023 0.000 0.254 15 G C 0.334 175.240 174.900 0.010 0.000 0.988 15 G CA -0.052 45.030 45.100 -0.029 0.000 0.625 15 G HN 0.502 nan 8.290 nan 0.000 0.527 16 M N 2.033 121.602 119.600 -0.051 0.000 2.240 16 M HA 0.400 4.894 4.480 0.023 0.000 0.333 16 M C 1.506 177.849 176.300 0.072 0.000 1.110 16 M CA 0.778 56.065 55.300 -0.021 0.000 1.173 16 M CB 0.611 33.153 32.600 -0.097 0.000 1.458 16 M HN 0.458 nan 8.290 nan 0.000 0.458 17 T N -0.880 113.716 114.554 0.069 0.000 2.847 17 T HA 0.335 4.699 4.350 0.023 0.000 0.279 17 T C 1.030 175.780 174.700 0.083 0.000 0.984 17 T CA -0.719 61.436 62.100 0.093 0.000 0.988 17 T CB 0.987 69.865 68.868 0.018 0.000 1.040 17 T HN 0.670 nan 8.240 nan 0.000 0.528 18 R N -0.000 120.434 120.500 -0.110 0.000 2.103 18 R HA -0.142 4.211 4.340 0.023 0.000 0.242 18 R C 2.758 178.994 176.300 -0.106 0.000 1.142 18 R CA 1.593 57.546 56.100 -0.245 0.000 0.960 18 R CB -0.326 29.694 30.300 -0.466 0.000 0.858 18 R HN 0.615 nan 8.270 nan 0.000 0.439 19 Q N 0.752 120.500 119.800 -0.086 0.000 2.096 19 Q HA -0.212 4.141 4.340 0.023 0.000 0.204 19 Q C 2.109 178.078 176.000 -0.052 0.000 0.982 19 Q CA 1.702 57.469 55.803 -0.061 0.000 0.850 19 Q CB -0.104 28.606 28.738 -0.047 0.000 0.901 19 Q HN 0.540 nan 8.270 nan 0.000 0.422 20 Q N -0.497 119.275 119.800 -0.047 0.000 2.079 20 Q HA -0.095 4.259 4.340 0.023 0.000 0.200 20 Q C 2.263 178.208 176.000 -0.092 0.000 0.974 20 Q CA 1.289 57.057 55.803 -0.058 0.000 0.840 20 Q CB -0.009 28.699 28.738 -0.051 0.000 0.898 20 Q HN 0.167 nan 8.270 nan 0.000 0.430 21 V N 1.233 121.084 119.914 -0.106 0.000 2.343 21 V HA -0.255 3.879 4.120 0.023 0.000 0.247 21 V C 2.162 178.172 176.094 -0.140 0.000 1.051 21 V CA 1.570 63.749 62.300 -0.201 0.000 1.036 21 V CB -0.423 31.282 31.823 -0.197 0.000 0.654 21 V HN 0.336 nan 8.190 nan 0.000 0.451 22 L N -0.229 120.950 121.223 -0.074 0.000 2.109 22 L HA -0.143 4.211 4.340 0.023 0.000 0.207 22 L C 2.339 179.183 176.870 -0.043 0.000 1.086 22 L CA 1.748 56.561 54.840 -0.045 0.000 0.760 22 L CB -0.606 41.432 42.059 -0.036 0.000 0.910 22 L HN 0.395 nan 8.230 nan 0.000 0.437 23 D N 0.607 120.978 120.400 -0.049 0.000 2.123 23 D HA -0.207 4.447 4.640 0.023 0.000 0.196 23 D C 2.112 178.387 176.300 -0.041 0.000 0.992 23 D CA 1.467 55.443 54.000 -0.040 0.000 0.833 23 D CB 0.087 40.862 40.800 -0.041 0.000 0.954 23 D HN 0.260 nan 8.370 nan 0.000 0.455 24 I N -0.079 120.456 120.570 -0.059 0.000 2.333 24 I HA -0.074 4.109 4.170 0.023 0.000 0.246 24 I C 2.375 178.473 176.117 -0.033 0.000 1.106 24 I CA 0.897 62.164 61.300 -0.055 0.000 1.411 24 I CB -0.181 37.764 38.000 -0.091 0.000 1.082 24 I HN 0.042 nan 8.210 nan 0.000 0.420 25 A N 0.444 123.243 122.820 -0.036 0.000 1.970 25 A HA 0.299 4.633 4.320 0.023 0.000 0.216 25 A C 1.350 178.940 177.584 0.011 0.000 1.170 25 A CA 0.966 53.009 52.037 0.010 0.000 0.645 25 A CB -0.578 18.444 19.000 0.037 0.000 0.816 25 A HN 0.537 nan 8.150 nan 0.000 0.447 26 G N -1.825 106.972 108.800 -0.005 0.000 3.391 26 G HA2 0.260 4.234 3.960 0.023 0.000 0.683 26 G HA3 0.260 4.234 3.960 0.023 0.000 0.683 26 G C 0.611 175.506 174.900 -0.008 0.000 1.071 26 G CA 0.100 45.196 45.100 -0.006 0.000 0.904 26 G HN 1.292 nan 8.290 nan 0.000 0.452 27 A N 2.058 124.871 122.820 -0.011 0.000 2.024 27 A HA -0.007 4.327 4.320 0.023 0.000 0.220 27 A C 2.238 179.815 177.584 -0.013 0.000 1.164 27 A CA 2.100 54.130 52.037 -0.010 0.000 0.643 27 A CB -0.172 18.820 19.000 -0.013 0.000 0.806 27 A HN 1.375 nan 8.150 nan 0.000 0.451 28 E N 0.636 120.826 120.200 -0.016 0.000 2.409 28 E HA -0.182 4.182 4.350 0.023 0.000 0.198 28 E C 0.767 177.343 176.600 -0.040 0.000 1.024 28 E CA 1.422 57.809 56.400 -0.023 0.000 0.861 28 E CB -0.788 28.900 29.700 -0.020 0.000 0.788 28 E HN 0.795 nan 8.360 nan 0.000 0.521 29 N N -0.569 118.106 118.700 -0.042 0.000 2.336 29 N HA 0.090 4.844 4.740 0.023 0.000 0.189 29 N C -0.500 174.958 175.510 -0.087 0.000 1.113 29 N CA -0.027 52.978 53.050 -0.074 0.000 0.858 29 N CB 0.416 38.873 38.487 -0.051 0.000 0.970 29 N HN 0.098 nan 8.380 nan 0.000 0.471 30 c N 0.595 119.167 118.600 -0.046 0.000 2.802 30 c HA 0.539 5.123 4.570 0.023 0.000 0.307 30 c C -0.553 173.529 174.090 -0.012 0.000 1.222 30 c CA -1.091 55.219 56.329 -0.032 0.000 1.580 30 c CB 1.587 44.109 42.510 0.020 0.000 2.119 30 c HN 0.399 nan 8.230 nan 0.000 0.479 31 E N -0.048 120.145 120.200 -0.011 0.000 2.433 31 E HA 0.776 5.140 4.350 0.023 0.000 0.278 31 E C -1.211 175.403 176.600 0.024 0.000 0.976 31 E CA -0.452 55.963 56.400 0.025 0.000 0.793 31 E CB 2.089 31.833 29.700 0.073 0.000 1.311 31 E HN 0.530 nan 8.360 nan 0.000 0.460 32 T N -0.833 113.775 114.554 0.090 0.000 2.716 32 T HA 0.715 5.079 4.350 0.023 0.000 0.286 32 T C -0.033 174.787 174.700 0.201 0.000 1.052 32 T CA 0.513 62.700 62.100 0.143 0.000 1.024 32 T CB 1.090 70.017 68.868 0.099 0.000 1.349 32 T HN 1.345 nan 8.240 nan 0.000 0.525 33 G N -0.172 108.746 108.800 0.197 0.000 2.681 33 G HA2 0.343 4.317 3.960 0.023 0.000 0.220 33 G HA3 0.343 4.317 3.960 0.023 0.000 0.220 33 G C 0.839 175.823 174.900 0.138 0.000 1.353 33 G CA 0.203 45.387 45.100 0.139 0.000 0.872 33 G HN 2.222 nan 8.290 nan 0.000 0.557 34 G N -1.181 107.651 108.800 0.053 0.000 2.602 34 G HA2 -0.089 3.885 3.960 0.023 0.000 0.306 34 G HA3 -0.089 3.885 3.960 0.023 0.000 0.306 34 G C 1.611 176.446 174.900 -0.108 0.000 1.301 34 G CA 1.709 46.793 45.100 -0.028 0.000 0.974 34 G HN 2.157 nan 8.290 nan 0.000 0.547 35 S N 0.103 115.639 115.700 -0.274 0.000 2.465 35 S HA -0.018 4.465 4.470 0.023 0.000 0.241 35 S C 1.862 176.218 174.600 -0.407 0.000 1.000 35 S CA 2.100 60.072 58.200 -0.380 0.000 0.964 35 S CB -0.312 62.563 63.200 -0.542 0.000 0.763 35 S HN 0.438 nan 8.310 nan 0.000 0.512 36 F N 1.326 121.250 119.950 -0.042 0.000 2.780 36 F HA 0.251 4.791 4.527 0.021 0.000 0.299 36 F C 1.985 177.795 175.800 0.016 0.000 1.146 36 F CA 0.093 58.081 58.000 -0.019 0.000 1.428 36 F CB -1.003 38.001 39.000 0.008 0.000 1.115 36 F HN 0.284 nan 8.300 nan 0.000 0.583 37 G N 0.720 109.590 108.800 0.117 0.000 2.622 37 G HA2 -0.355 3.619 3.960 0.023 0.000 0.307 37 G HA3 -0.355 3.619 3.960 0.023 0.000 0.307 37 G C 0.724 175.710 174.900 0.144 0.000 1.226 37 G CA 0.638 45.801 45.100 0.104 0.000 0.997 37 G HN 0.277 nan 8.290 nan 0.000 0.551 38 D N 1.275 121.761 120.400 0.144 0.000 2.340 38 D HA 0.307 4.960 4.640 0.023 0.000 0.217 38 D C 1.056 177.490 176.300 0.224 0.000 1.081 38 D CA 0.595 54.683 54.000 0.147 0.000 0.842 38 D CB 0.337 41.206 40.800 0.115 0.000 0.934 38 D HN 0.241 nan 8.370 nan 0.000 0.511 39 S N 0.328 116.188 115.700 0.267 0.000 2.592 39 S HA 0.324 4.807 4.470 0.023 0.000 0.271 39 S C 0.555 175.326 174.600 0.285 0.000 1.326 39 S CA -0.305 58.090 58.200 0.326 0.000 1.024 39 S CB 1.243 64.604 63.200 0.267 0.000 0.921 39 S HN 0.071 nan 8.310 nan 0.000 0.527 40 I N 2.263 123.046 120.570 0.355 0.000 2.377 40 I HA 0.287 4.471 4.170 0.023 0.000 0.293 40 I C -0.352 175.842 176.117 0.128 0.000 0.987 40 I CA -0.505 60.945 61.300 0.250 0.000 1.185 40 I CB 1.218 39.446 38.000 0.380 0.000 1.341 40 I HN 0.617 nan 8.210 nan 0.000 0.455 41 H N 5.433 124.346 119.070 -0.261 0.000 2.505 41 H HA 0.536 5.105 4.556 0.022 0.000 0.338 41 H C -1.450 173.772 175.328 -0.177 0.000 1.057 41 H CA -0.408 55.385 56.048 -0.426 0.000 1.202 41 H CB 1.281 30.256 29.762 -1.312 0.000 1.466 41 H HN 0.630 nan 8.280 nan 0.000 0.499 42 c N 5.860 124.232 118.600 -0.380 0.000 2.408 42 c HA 0.528 5.112 4.570 0.023 0.000 0.321 42 c C -0.016 173.897 174.090 -0.295 0.000 1.245 42 c CA -0.905 55.297 56.329 -0.212 0.000 1.523 42 c CB 0.810 43.365 42.510 0.077 0.000 2.178 42 c HN 0.851 nan 8.230 nan 0.000 0.488 43 R N 1.169 121.496 120.500 -0.288 0.000 2.349 43 R HA 0.585 4.938 4.340 0.023 0.000 0.299 43 R C 0.743 176.939 176.300 -0.174 0.000 1.027 43 R CA -0.005 55.914 56.100 -0.302 0.000 0.958 43 R CB 1.374 31.348 30.300 -0.544 0.000 1.047 43 R HN 0.953 nan 8.270 nan 0.000 0.468 44 G N 0.930 109.658 108.800 -0.120 0.000 2.849 44 G HA2 0.093 4.066 3.960 0.023 0.000 0.174 44 G HA3 0.093 4.066 3.960 0.023 0.000 0.174 44 G C -0.420 174.467 174.900 -0.021 0.000 1.370 44 G CA -0.493 44.563 45.100 -0.073 0.000 1.040 44 G HN 0.749 nan 8.290 nan 0.000 0.582 45 H N -0.281 118.836 119.070 0.078 0.000 2.757 45 H HA 0.501 5.070 4.556 0.023 0.000 0.370 45 H C 0.490 175.914 175.328 0.160 0.000 1.172 45 H CA -0.162 55.946 56.048 0.100 0.000 1.426 45 H CB 0.260 30.050 29.762 0.046 0.000 1.438 45 H HN 0.502 nan 8.280 nan 0.000 0.612 46 A N 1.169 124.139 122.820 0.250 0.000 2.466 46 A HA 0.464 4.798 4.320 0.023 0.000 0.238 46 A C 0.350 177.947 177.584 0.021 0.000 1.074 46 A CA 0.232 52.242 52.037 -0.045 0.000 0.774 46 A CB -0.342 18.597 19.000 -0.103 0.000 1.015 46 A HN 1.137 nan 8.150 nan 0.000 0.498 47 A N 1.499 124.239 122.820 -0.134 0.000 3.044 47 A HA 0.601 4.935 4.320 0.023 0.000 0.289 47 A C 0.916 178.451 177.584 -0.082 0.000 1.236 47 A CA 0.547 52.555 52.037 -0.047 0.000 0.871 47 A CB -0.394 18.580 19.000 -0.043 0.000 1.424 47 A HN 2.883 nan 8.150 nan 0.000 0.564 48 G N 1.800 110.552 108.800 -0.081 0.000 2.646 48 G HA2 -0.418 3.556 3.960 0.023 0.000 0.324 48 G HA3 -0.418 3.556 3.960 0.023 0.000 0.324 48 G C 0.972 175.831 174.900 -0.069 0.000 1.195 48 G CA 1.162 46.222 45.100 -0.067 0.000 0.976 48 G HN 0.591 nan 8.290 nan 0.000 0.546 49 D N -1.298 119.086 120.400 -0.027 0.000 2.149 49 D HA -0.023 4.631 4.640 0.023 0.000 0.194 49 D C 1.314 177.655 176.300 0.068 0.000 1.001 49 D CA 2.315 56.324 54.000 0.014 0.000 0.849 49 D CB -0.001 40.819 40.800 0.033 0.000 0.939 49 D HN 0.406 nan 8.370 nan 0.000 0.449 50 Y N -2.516 117.684 120.300 -0.166 0.000 2.860 50 Y HA 0.329 4.892 4.550 0.022 0.000 0.230 50 Y C -1.181 174.433 175.900 -0.477 0.000 2.375 50 Y CA -0.804 57.185 58.100 -0.186 0.000 0.933 50 Y CB 0.475 38.986 38.460 0.085 0.000 2.094 50 Y HN -0.241 nan 8.280 nan 0.000 0.400 51 Y N 0.014 120.213 120.300 -0.169 0.000 2.597 51 Y HA 0.665 5.228 4.550 0.022 0.000 0.340 51 Y C 0.106 175.959 175.900 -0.077 0.000 1.097 51 Y CA -1.195 56.755 58.100 -0.250 0.000 1.037 51 Y CB 1.252 39.424 38.460 -0.480 0.000 1.305 51 Y HN 0.574 nan 8.280 nan 0.000 0.463 52 A N 1.370 124.107 122.820 -0.138 0.000 2.409 52 A HA 0.503 4.836 4.320 0.023 0.000 0.246 52 A C -1.106 176.476 177.584 -0.002 0.000 1.099 52 A CA 0.457 52.379 52.037 -0.191 0.000 0.789 52 A CB -0.244 18.449 19.000 -0.511 0.000 1.053 52 A HN 0.954 nan 8.150 nan 0.000 0.503 53 Y N -4.186 116.065 120.300 -0.083 0.000 2.774 53 Y HA 0.628 5.191 4.550 0.022 0.000 0.346 53 Y C -0.679 175.138 175.900 -0.139 0.000 1.222 53 Y CA -0.802 57.213 58.100 -0.141 0.000 1.088 53 Y CB 0.443 38.843 38.460 -0.101 0.000 1.354 53 Y HN 1.280 nan 8.280 nan 0.000 0.455 54 A N 0.807 123.632 122.820 0.007 0.000 2.498 54 A HA 0.872 5.206 4.320 0.023 0.000 0.298 54 A C -1.325 176.158 177.584 -0.169 0.000 1.075 54 A CA -0.781 51.166 52.037 -0.150 0.000 0.714 54 A CB 1.830 20.731 19.000 -0.164 0.000 1.299 54 A HN 0.804 nan 8.150 nan 0.000 0.407 55 T N 1.524 115.921 114.554 -0.263 0.000 2.841 55 T HA 0.629 4.992 4.350 0.023 0.000 0.285 55 T C -1.325 173.078 174.700 -0.496 0.000 0.991 55 T CA 0.047 62.033 62.100 -0.189 0.000 0.966 55 T CB 0.362 69.331 68.868 0.169 0.000 0.962 55 T HN 0.338 nan 8.240 nan 0.000 0.438 56 F N 1.450 121.447 119.950 0.079 0.000 2.458 56 F HA 0.684 5.222 4.527 0.019 0.000 0.336 56 F C 0.886 176.604 175.800 -0.137 0.000 1.114 56 F CA -0.845 57.098 58.000 -0.096 0.000 0.987 56 F CB 1.700 40.597 39.000 -0.170 0.000 1.130 56 F HN 0.680 nan 8.300 nan 0.000 0.458 57 G N 1.890 110.646 108.800 -0.072 0.000 2.441 57 G HA2 0.703 4.677 3.960 0.023 0.000 0.334 57 G HA3 0.703 4.677 3.960 0.023 0.000 0.334 57 G C -1.707 173.009 174.900 -0.307 0.000 1.161 57 G CA -0.463 44.628 45.100 -0.015 0.000 0.935 57 G HN 0.394 nan 8.290 nan 0.000 0.488 58 F N -0.975 119.060 119.950 0.142 0.000 2.603 58 F HA 0.329 4.872 4.527 0.027 0.000 0.317 58 F C 1.830 177.708 175.800 0.129 0.000 1.066 58 F CA -0.464 57.605 58.000 0.115 0.000 0.941 58 F CB 2.239 41.287 39.000 0.080 0.000 1.291 58 F HN 0.578 nan 8.300 nan 0.000 0.472 59 T N -2.372 112.363 114.554 0.302 0.000 2.869 59 T HA 0.002 4.365 4.350 0.023 0.000 0.270 59 T C 0.497 175.320 174.700 0.205 0.000 1.082 59 T CA 1.260 63.504 62.100 0.239 0.000 1.123 59 T CB -0.446 68.554 68.868 0.219 0.000 0.856 59 T HN 0.697 nan 8.240 nan 0.000 0.499 60 S N -1.171 114.655 115.700 0.210 0.000 2.643 60 S HA 0.667 5.151 4.470 0.023 0.000 0.266 60 S C 0.430 175.097 174.600 0.112 0.000 1.130 60 S CA -0.494 57.791 58.200 0.143 0.000 0.817 60 S CB 0.961 64.223 63.200 0.104 0.000 1.107 60 S HN 0.431 nan 8.310 nan 0.000 0.471 61 A N 0.089 122.949 122.820 0.066 0.000 2.238 61 A HA 0.701 5.034 4.320 0.023 0.000 0.208 61 A C 1.179 178.754 177.584 -0.015 0.000 1.177 61 A CA 0.536 52.584 52.037 0.018 0.000 0.804 61 A CB -1.278 17.736 19.000 0.023 0.000 0.823 61 A HN 1.571 nan 8.150 nan 0.000 0.482 62 A N -1.057 121.767 122.820 0.006 0.000 2.366 62 A HA 0.553 4.886 4.320 0.023 0.000 0.249 62 A C 1.637 179.199 177.584 -0.037 0.000 1.084 62 A CA 0.249 52.283 52.037 -0.005 0.000 0.794 62 A CB 0.046 19.058 19.000 0.019 0.000 1.034 62 A HN 1.082 nan 8.150 nan 0.000 0.491 63 A N 0.592 123.391 122.820 -0.035 0.000 1.933 63 A HA -0.118 4.215 4.320 0.023 0.000 0.218 63 A C 1.375 178.936 177.584 -0.039 0.000 1.175 63 A CA 1.901 53.907 52.037 -0.052 0.000 0.628 63 A CB -0.522 18.456 19.000 -0.036 0.000 0.814 63 A HN 0.877 nan 8.150 nan 0.000 0.444 64 D N 0.064 120.460 120.400 -0.007 0.000 2.319 64 D HA 0.355 5.008 4.640 0.023 0.000 0.230 64 D C 0.663 176.994 176.300 0.052 0.000 1.094 64 D CA 0.465 54.475 54.000 0.018 0.000 0.856 64 D CB -0.689 40.126 40.800 0.025 0.000 0.915 64 D HN 0.387 nan 8.370 nan 0.000 0.517 65 A N 0.590 123.441 122.820 0.052 0.000 2.448 65 A HA 0.289 4.622 4.320 0.023 0.000 0.239 65 A C 0.379 178.097 177.584 0.224 0.000 1.080 65 A CA -0.061 52.054 52.037 0.131 0.000 0.779 65 A CB 0.412 19.492 19.000 0.133 0.000 1.026 65 A HN 0.151 nan 8.150 nan 0.000 0.499 66 K N 0.416 120.975 120.400 0.265 0.000 2.259 66 K HA 0.478 4.812 4.320 0.023 0.000 0.249 66 K C -1.121 175.535 176.600 0.094 0.000 0.942 66 K CA -0.882 55.521 56.287 0.193 0.000 0.816 66 K CB 2.141 34.716 32.500 0.125 0.000 1.155 66 K HN 0.388 nan 8.250 nan 0.000 0.428 67 V N 3.517 123.359 119.914 -0.120 0.000 2.493 67 V HA -0.088 4.046 4.120 0.023 0.000 0.292 67 V C 0.616 176.542 176.094 -0.281 0.000 1.016 67 V CA 0.785 62.813 62.300 -0.454 0.000 1.097 67 V CB 0.066 31.603 31.823 -0.478 0.000 0.947 67 V HN 0.913 nan 8.190 nan 0.000 0.479 68 D N 2.044 122.388 120.400 -0.093 0.000 2.469 68 D HA 0.133 4.787 4.640 0.023 0.000 0.213 68 D C 0.433 177.022 176.300 0.481 0.000 1.135 68 D CA 0.025 54.114 54.000 0.148 0.000 0.834 68 D CB 0.778 41.691 40.800 0.189 0.000 1.009 68 D HN 0.401 nan 8.370 nan 0.000 0.507 69 S N -0.800 115.141 115.700 0.402 0.000 2.572 69 S HA 0.551 5.034 4.470 0.023 0.000 0.274 69 S C -1.661 173.093 174.600 0.257 0.000 1.150 69 S CA -0.794 57.661 58.200 0.426 0.000 0.944 69 S CB 1.023 64.342 63.200 0.198 0.000 1.071 69 S HN 0.071 nan 8.310 nan 0.000 0.479 70 K N 2.300 122.878 120.400 0.297 0.000 2.443 70 K HA 0.707 5.040 4.320 0.023 0.000 0.252 70 K C -1.280 175.464 176.600 0.240 0.000 0.933 70 K CA -0.691 55.686 56.287 0.150 0.000 0.792 70 K CB 2.110 34.577 32.500 -0.057 0.000 1.185 70 K HN 0.511 nan 8.250 nan 0.000 0.425 71 S N 1.780 117.578 115.700 0.163 0.000 2.569 71 S HA 0.523 5.007 4.470 0.023 0.000 0.280 71 S C -1.618 172.998 174.600 0.027 0.000 1.111 71 S CA -0.947 57.319 58.200 0.109 0.000 0.887 71 S CB 1.991 65.205 63.200 0.023 0.000 1.095 71 S HN 0.616 nan 8.310 nan 0.000 0.476 72 Q N 0.100 119.860 119.800 -0.068 0.000 2.426 72 Q HA 0.636 4.989 4.340 0.023 0.000 0.278 72 Q C -1.914 173.946 176.000 -0.234 0.000 1.007 72 Q CA -0.635 54.941 55.803 -0.377 0.000 0.850 72 Q CB 1.123 29.312 28.738 -0.915 0.000 1.427 72 Q HN 0.527 nan 8.270 nan 0.000 0.391 73 E N 1.174 121.033 120.200 -0.568 0.000 2.224 73 E HA 0.435 4.799 4.350 0.023 0.000 0.265 73 E C -1.051 175.399 176.600 -0.250 0.000 0.878 73 E CA -0.821 55.397 56.400 -0.305 0.000 0.759 73 E CB 1.308 30.860 29.700 -0.246 0.000 1.164 73 E HN 0.743 nan 8.360 nan 0.000 0.414 74 K N 1.120 121.511 120.400 -0.016 0.000 3.446 74 K HA -0.216 4.117 4.320 0.023 0.000 0.312 74 K C 0.735 177.363 176.600 0.047 0.000 1.329 74 K CA 0.469 56.804 56.287 0.080 0.000 0.935 74 K CB -1.158 31.331 32.500 -0.018 0.000 1.281 74 K HN 0.540 nan 8.250 nan 0.000 0.457 75 L N 0.000 121.177 121.223 -0.077 0.000 2.253 75 L HA 0.158 4.512 4.340 0.023 0.000 0.205 75 L C 0.778 177.631 176.870 -0.028 0.000 1.078 75 L CA 0.488 55.286 54.840 -0.070 0.000 0.805 75 L CB 0.138 42.071 42.059 -0.211 0.000 0.963 75 L HN 0.088 nan 8.230 nan 0.000 0.459 76 L N 0.021 121.198 121.223 -0.077 0.000 2.329 76 L HA 0.612 4.966 4.340 0.023 0.000 0.279 76 L C -0.152 176.612 176.870 -0.177 0.000 1.014 76 L CA -0.502 54.288 54.840 -0.083 0.000 0.814 76 L CB 1.705 43.716 42.059 -0.080 0.000 1.257 76 L HN -0.090 nan 8.230 nan 0.000 0.424 77 A N 4.317 126.961 122.820 -0.294 0.000 2.312 77 A HA 0.844 5.177 4.320 0.023 0.000 0.328 77 A C -2.441 174.806 177.584 -0.562 0.000 1.158 77 A CA -1.528 50.055 52.037 -0.757 0.000 0.821 77 A CB 0.487 19.183 19.000 -0.507 0.000 1.170 77 A HN 0.456 nan 8.150 nan 0.000 0.490 78 P HA 0.104 nan 4.420 nan 0.000 0.275 78 P C 0.703 177.872 177.300 -0.219 0.000 1.227 78 P CA 0.008 62.940 63.100 -0.281 0.000 0.781 78 P CB 1.530 33.146 31.700 -0.140 0.000 0.906 79 S N 2.037 117.667 115.700 -0.116 0.000 2.414 79 S HA 0.083 4.567 4.470 0.023 0.000 0.227 79 S C 0.817 175.383 174.600 -0.058 0.000 1.022 79 S CA 0.768 58.919 58.200 -0.081 0.000 0.958 79 S CB -0.354 62.817 63.200 -0.048 0.000 0.797 79 S HN 0.665 nan 8.310 nan 0.000 0.493 80 A N 1.791 124.587 122.820 -0.040 0.000 3.005 80 A HA 0.591 4.925 4.320 0.023 0.000 0.308 80 A C -3.215 174.367 177.584 -0.003 0.000 1.173 80 A CA -1.138 50.886 52.037 -0.020 0.000 0.796 80 A CB 0.792 19.786 19.000 -0.010 0.000 1.325 80 A HN 0.350 nan 8.150 nan 0.000 0.467 81 P HA 0.339 nan 4.420 nan 0.000 0.287 81 P C 0.658 177.978 177.300 0.034 0.000 1.294 81 P CA 0.169 63.291 63.100 0.036 0.000 0.776 81 P CB 1.231 32.971 31.700 0.067 0.000 0.889 82 T N -0.451 114.123 114.554 0.034 0.000 3.111 82 T HA 0.170 4.534 4.350 0.023 0.000 0.284 82 T C 0.426 175.144 174.700 0.031 0.000 0.983 82 T CA -0.356 61.761 62.100 0.028 0.000 0.900 82 T CB -0.421 68.460 68.868 0.021 0.000 1.132 82 T HN 0.115 nan 8.240 nan 0.000 0.531 83 L N 4.391 125.635 121.223 0.035 0.000 2.559 83 L HA 0.439 4.793 4.340 0.023 0.000 0.282 83 L C 0.337 177.224 176.870 0.029 0.000 1.232 83 L CA 0.971 55.831 54.840 0.033 0.000 0.885 83 L CB 0.358 42.429 42.059 0.020 0.000 1.131 83 L HN 0.556 nan 8.230 nan 0.000 0.498 84 T N 1.688 116.265 114.554 0.038 0.000 2.858 84 T HA 0.361 4.725 4.350 0.023 0.000 0.285 84 T C 0.660 175.388 174.700 0.047 0.000 1.052 84 T CA -0.455 61.664 62.100 0.031 0.000 1.009 84 T CB 0.785 69.671 68.868 0.030 0.000 1.241 84 T HN 0.563 nan 8.240 nan 0.000 0.542 85 L N 1.175 122.415 121.223 0.029 0.000 2.093 85 L HA 0.212 4.566 4.340 0.023 0.000 0.208 85 L C 2.748 179.684 176.870 0.109 0.000 1.085 85 L CA 2.329 57.198 54.840 0.049 0.000 0.755 85 L CB -1.412 40.650 42.059 0.006 0.000 0.904 85 L HN 0.927 nan 8.230 nan 0.000 0.435 86 A N -0.302 122.559 122.820 0.069 0.000 1.865 86 A HA -0.283 4.051 4.320 0.023 0.000 0.217 86 A C 2.335 179.957 177.584 0.064 0.000 1.191 86 A CA 2.244 54.316 52.037 0.058 0.000 0.623 86 A CB -0.558 18.463 19.000 0.036 0.000 0.826 86 A HN 0.492 nan 8.150 nan 0.000 0.444 87 K N -1.567 118.873 120.400 0.067 0.000 2.026 87 K HA -0.128 4.206 4.320 0.023 0.000 0.208 87 K C 1.773 178.417 176.600 0.074 0.000 1.048 87 K CA 1.587 57.909 56.287 0.058 0.000 0.929 87 K CB -0.400 32.134 32.500 0.055 0.000 0.713 87 K HN 0.484 nan 8.250 nan 0.000 0.439 88 F N 2.601 122.533 119.950 -0.030 0.000 2.120 88 F HA -0.259 4.282 4.527 0.024 0.000 0.300 88 F C 1.650 177.428 175.800 -0.036 0.000 1.095 88 F CA 1.539 59.514 58.000 -0.042 0.000 1.249 88 F CB -0.112 38.852 39.000 -0.060 0.000 0.995 88 F HN 0.050 nan 8.300 nan 0.000 0.480 89 N N 0.426 119.177 118.700 0.085 0.000 2.396 89 N HA -0.142 4.611 4.740 0.023 0.000 0.180 89 N C 1.585 177.047 175.510 -0.080 0.000 1.028 89 N CA 1.342 54.384 53.050 -0.013 0.000 0.893 89 N CB -0.439 38.090 38.487 0.070 0.000 0.967 89 N HN 0.650 nan 8.380 nan 0.000 0.440 90 Q N -0.362 119.403 119.800 -0.057 0.000 2.451 90 Q HA 0.142 4.496 4.340 0.023 0.000 0.206 90 Q C 0.104 176.050 176.000 -0.090 0.000 0.947 90 Q CA 0.226 55.994 55.803 -0.058 0.000 0.937 90 Q CB 0.227 28.951 28.738 -0.023 0.000 1.025 90 Q HN -0.076 nan 8.270 nan 0.000 0.511 91 V N 2.440 122.260 119.914 -0.156 0.000 2.555 91 V HA 0.168 4.302 4.120 0.023 0.000 0.286 91 V C 0.126 176.095 176.094 -0.208 0.000 1.044 91 V CA 0.084 62.276 62.300 -0.180 0.000 1.026 91 V CB 1.244 32.916 31.823 -0.253 0.000 0.981 91 V HN 0.286 nan 8.190 nan 0.000 0.480 92 T N 3.125 117.596 114.554 -0.138 0.000 2.893 92 T HA 0.452 4.816 4.350 0.023 0.000 0.291 92 T C -0.328 174.311 174.700 -0.102 0.000 1.028 92 T CA -0.652 61.376 62.100 -0.119 0.000 0.995 92 T CB 1.804 70.628 68.868 -0.073 0.000 1.051 92 T HN 0.290 nan 8.240 nan 0.000 0.470 93 V N 2.562 122.418 119.914 -0.097 0.000 2.557 93 V HA 0.359 4.492 4.120 0.023 0.000 0.301 93 V C 1.562 177.630 176.094 -0.043 0.000 1.026 93 V CA 2.032 64.288 62.300 -0.074 0.000 1.137 93 V CB 0.115 31.904 31.823 -0.058 0.000 0.917 93 V HN 1.347 nan 8.190 nan 0.000 0.484 94 G N 4.147 112.932 108.800 -0.027 0.000 2.218 94 G HA2 -0.209 3.764 3.960 0.023 0.000 0.216 94 G HA3 -0.209 3.764 3.960 0.023 0.000 0.216 94 G C 0.159 175.072 174.900 0.022 0.000 0.994 94 G CA 0.017 45.118 45.100 0.001 0.000 0.637 94 G HN 0.532 nan 8.290 nan 0.000 0.505 95 M N 2.369 121.982 119.600 0.021 0.000 2.240 95 M HA 0.421 4.914 4.480 0.023 0.000 0.333 95 M C 1.528 177.911 176.300 0.137 0.000 1.110 95 M CA 0.627 55.962 55.300 0.058 0.000 1.173 95 M CB 0.685 33.314 32.600 0.048 0.000 1.458 95 M HN 0.450 nan 8.290 nan 0.000 0.458 96 T N -1.261 113.369 114.554 0.126 0.000 2.828 96 T HA 0.203 4.567 4.350 0.023 0.000 0.290 96 T C 0.991 175.806 174.700 0.192 0.000 1.019 96 T CA -0.583 61.603 62.100 0.144 0.000 1.031 96 T CB 0.959 69.867 68.868 0.066 0.000 1.001 96 T HN 0.803 nan 8.240 nan 0.000 0.531 97 R N 0.441 120.978 120.500 0.061 0.000 2.096 97 R HA -0.083 4.271 4.340 0.023 0.000 0.235 97 R C 2.475 178.747 176.300 -0.047 0.000 1.127 97 R CA 1.462 57.457 56.100 -0.174 0.000 0.968 97 R CB -0.977 29.013 30.300 -0.517 0.000 0.861 97 R HN 0.838 nan 8.270 nan 0.000 0.440 98 A N 0.768 123.576 122.820 -0.020 0.000 1.898 98 A HA -0.188 4.145 4.320 0.023 0.000 0.216 98 A C 1.999 179.597 177.584 0.024 0.000 1.181 98 A CA 1.345 53.380 52.037 -0.004 0.000 0.620 98 A CB -0.356 18.641 19.000 -0.004 0.000 0.819 98 A HN 0.515 nan 8.150 nan 0.000 0.442 99 Q N -0.494 119.331 119.800 0.042 0.000 2.224 99 Q HA -0.046 4.308 4.340 0.023 0.000 0.203 99 Q C 1.947 177.980 176.000 0.056 0.000 0.970 99 Q CA 1.299 57.127 55.803 0.043 0.000 0.865 99 Q CB -0.325 28.437 28.738 0.040 0.000 0.922 99 Q HN 0.454 nan 8.270 nan 0.000 0.445 100 V N 0.909 120.883 119.914 0.101 0.000 2.379 100 V HA -0.211 3.923 4.120 0.023 0.000 0.245 100 V C 2.054 178.200 176.094 0.087 0.000 1.044 100 V CA 1.436 63.808 62.300 0.121 0.000 1.036 100 V CB -0.313 31.676 31.823 0.277 0.000 0.664 100 V HN 0.325 nan 8.190 nan 0.000 0.453 101 L N 0.004 121.269 121.223 0.070 0.000 2.093 101 L HA -0.091 4.262 4.340 0.023 0.000 0.208 101 L C 2.700 179.588 176.870 0.031 0.000 1.085 101 L CA 1.368 56.234 54.840 0.044 0.000 0.755 101 L CB -0.758 41.312 42.059 0.019 0.000 0.904 101 L HN 0.338 nan 8.230 nan 0.000 0.435 102 A N -0.323 122.512 122.820 0.026 0.000 1.940 102 A HA -0.216 4.118 4.320 0.023 0.000 0.219 102 A C 2.364 179.961 177.584 0.020 0.000 1.176 102 A CA 2.448 54.497 52.037 0.020 0.000 0.631 102 A CB -0.869 18.141 19.000 0.017 0.000 0.814 102 A HN 0.404 nan 8.150 nan 0.000 0.446 103 T N -0.635 113.933 114.554 0.023 0.000 2.770 103 T HA -0.055 4.309 4.350 0.023 0.000 0.263 103 T C 1.844 176.557 174.700 0.023 0.000 1.039 103 T CA 1.874 63.985 62.100 0.018 0.000 1.142 103 T CB -0.427 68.447 68.868 0.010 0.000 0.868 103 T HN 0.714 nan 8.240 nan 0.000 0.435 104 V N -1.291 118.641 119.914 0.031 0.000 3.590 104 V HA 0.625 4.759 4.120 0.023 0.000 0.265 104 V C 0.798 176.911 176.094 0.031 0.000 1.239 104 V CA 0.370 62.691 62.300 0.036 0.000 1.117 104 V CB -0.864 30.986 31.823 0.046 0.000 0.818 104 V HN 0.621 nan 8.190 nan 0.000 0.451 105 G N 0.779 109.595 108.800 0.027 0.000 2.907 105 G HA2 -0.117 3.857 3.960 0.023 0.000 0.686 105 G HA3 -0.117 3.857 3.960 0.023 0.000 0.686 105 G C -0.185 174.727 174.900 0.021 0.000 1.115 105 G CA 0.000 45.114 45.100 0.022 0.000 0.760 105 G HN 0.245 nan 8.290 nan 0.000 0.620 106 Q N 0.719 120.528 119.800 0.016 0.000 2.170 106 Q HA -0.040 4.313 4.340 0.023 0.000 0.203 106 Q C 2.344 178.351 176.000 0.012 0.000 0.976 106 Q CA 2.057 57.868 55.803 0.013 0.000 0.858 106 Q CB -0.172 28.571 28.738 0.009 0.000 0.907 106 Q HN 1.345 nan 8.270 nan 0.000 0.433 107 G N -0.490 108.317 108.800 0.010 0.000 3.337 107 G HA2 0.125 4.099 3.960 0.023 0.000 0.246 107 G HA3 0.125 4.099 3.960 0.023 0.000 0.246 107 G C 0.919 175.825 174.900 0.011 0.000 1.131 107 G CA -0.071 45.031 45.100 0.003 0.000 0.773 107 G HN 0.203 nan 8.290 nan 0.000 0.544 108 S N -0.501 115.216 115.700 0.028 0.000 2.503 108 S HA 0.124 4.608 4.470 0.023 0.000 0.217 108 S C 0.658 175.306 174.600 0.080 0.000 0.999 108 S CA -0.071 58.160 58.200 0.053 0.000 0.914 108 S CB 0.270 63.494 63.200 0.041 0.000 0.782 108 S HN 0.379 nan 8.310 nan 0.000 0.520 109 c N 2.327 120.959 118.600 0.052 0.000 2.561 109 c HA 0.785 5.369 4.570 0.023 0.000 0.319 109 c C 0.566 174.694 174.090 0.063 0.000 1.198 109 c CA -1.107 55.248 56.329 0.044 0.000 1.665 109 c CB 1.274 43.802 42.510 0.030 0.000 2.258 109 c HN 0.496 nan 8.230 nan 0.000 0.493 110 T N -1.108 113.500 114.554 0.090 0.000 2.942 110 T HA 0.582 4.946 4.350 0.023 0.000 0.289 110 T C -0.414 174.360 174.700 0.123 0.000 1.044 110 T CA -0.383 61.770 62.100 0.088 0.000 1.023 110 T CB 1.192 70.105 68.868 0.074 0.000 1.123 110 T HN 0.555 nan 8.240 nan 0.000 0.512 111 T N 2.309 116.950 114.554 0.145 0.000 2.761 111 T HA 0.141 4.505 4.350 0.023 0.000 0.296 111 T C -0.081 174.780 174.700 0.268 0.000 0.934 111 T CA -0.474 61.751 62.100 0.207 0.000 1.091 111 T CB 0.462 69.469 68.868 0.231 0.000 0.896 111 T HN 0.718 nan 8.240 nan 0.000 0.515 112 W N 3.852 125.184 121.300 0.053 0.000 2.560 112 W HA 0.372 5.047 4.660 0.025 0.000 0.303 112 W C 0.689 177.251 176.519 0.071 0.000 1.151 112 W CA 0.167 57.533 57.345 0.035 0.000 1.426 112 W CB -0.161 29.304 29.460 0.008 0.000 1.135 112 W HN 0.509 nan 8.180 nan 0.000 0.522 113 S N 0.039 115.797 115.700 0.097 0.000 2.540 113 S HA 0.436 4.920 4.470 0.023 0.000 0.275 113 S C -1.567 173.095 174.600 0.104 0.000 1.123 113 S CA -0.617 57.567 58.200 -0.026 0.000 0.907 113 S CB 1.459 64.456 63.200 -0.339 0.000 1.081 113 S HN 0.124 nan 8.310 nan 0.000 0.476 114 E N 2.803 123.117 120.200 0.190 0.000 2.291 114 E HA 0.463 4.827 4.350 0.023 0.000 0.276 114 E C -2.249 174.486 176.600 0.225 0.000 0.896 114 E CA -0.597 55.910 56.400 0.178 0.000 0.774 114 E CB 1.341 31.214 29.700 0.287 0.000 1.227 114 E HN 0.566 nan 8.360 nan 0.000 0.413 115 Y N 4.348 124.527 120.300 -0.202 0.000 2.396 115 Y HA 0.419 4.996 4.550 0.046 0.000 0.332 115 Y C -2.235 173.428 175.900 -0.396 0.000 1.034 115 Y CA -1.205 56.816 58.100 -0.131 0.000 1.057 115 Y CB 1.126 39.557 38.460 -0.048 0.000 1.220 115 Y HN 0.480 nan 8.280 nan 0.000 0.440 116 Y N 8.343 128.437 120.300 -0.343 0.000 2.478 116 Y HA 0.378 4.902 4.550 -0.043 0.000 0.329 116 Y C -1.842 173.716 175.900 -0.571 0.000 0.967 116 Y CA -2.381 55.479 58.100 -0.399 0.000 1.255 116 Y CB 1.313 39.690 38.460 -0.139 0.000 1.103 116 Y HN 0.497 nan 8.280 nan 0.000 0.497 117 P HA -0.093 nan 4.420 nan 0.000 0.223 117 P C 0.690 177.929 177.300 -0.102 0.000 1.151 117 P CA 1.189 63.991 63.100 -0.497 0.000 0.787 117 P CB 0.524 32.027 31.700 -0.328 0.000 0.788 118 A N -2.361 120.436 122.820 -0.038 0.000 2.631 118 A HA 0.193 4.526 4.320 0.023 0.000 0.294 118 A C -0.172 177.423 177.584 0.018 0.000 1.156 118 A CA -0.590 51.452 52.037 0.009 0.000 0.963 118 A CB -1.159 17.831 19.000 -0.018 0.000 1.202 118 A HN 0.009 nan 8.150 nan 0.000 0.523 119 Y N 2.012 122.302 120.300 -0.016 0.000 3.059 119 Y HA 0.013 4.576 4.550 0.021 0.000 0.343 119 Y C -0.849 175.032 175.900 -0.031 0.000 1.273 119 Y CA 0.098 58.175 58.100 -0.040 0.000 1.572 119 Y CB 0.742 39.207 38.460 0.008 0.000 1.228 119 Y HN 0.329 nan 8.280 nan 0.000 0.610 120 P HA -0.050 nan 4.420 nan 0.000 0.245 120 P C 0.124 177.027 177.300 -0.661 0.000 1.212 120 P CA 0.431 62.683 63.100 -1.413 0.000 0.774 120 P CB 0.116 31.273 31.700 -0.905 0.000 0.999 121 S N 0.833 116.322 115.700 -0.351 0.000 2.572 121 S HA 0.119 4.602 4.470 0.023 0.000 0.279 121 S C 1.356 175.885 174.600 -0.119 0.000 1.341 121 S CA 0.219 58.305 58.200 -0.190 0.000 1.043 121 S CB 0.186 63.323 63.200 -0.104 0.000 0.887 121 S HN 0.276 nan 8.310 nan 0.000 0.516 122 T N 1.879 116.396 114.554 -0.060 0.000 3.107 122 T HA 0.418 4.782 4.350 0.023 0.000 0.249 122 T C 0.545 175.283 174.700 0.062 0.000 1.096 122 T CA 0.115 62.259 62.100 0.074 0.000 1.012 122 T CB -0.252 68.648 68.868 0.052 0.000 0.977 122 T HN 0.770 nan 8.240 nan 0.000 0.527 123 A N 0.733 123.559 122.820 0.010 0.000 2.488 123 A HA 0.559 4.892 4.320 0.023 0.000 0.249 123 A C 1.659 179.232 177.584 -0.019 0.000 1.083 123 A CA 0.158 52.193 52.037 -0.004 0.000 0.768 123 A CB -0.973 18.019 19.000 -0.014 0.000 1.017 123 A HN 1.392 nan 8.150 nan 0.000 0.496 124 G N 1.082 109.867 108.800 -0.024 0.000 2.159 124 G HA2 -0.118 3.855 3.960 0.023 0.000 0.256 124 G HA3 -0.118 3.855 3.960 0.023 0.000 0.256 124 G C 0.525 175.364 174.900 -0.101 0.000 0.977 124 G CA 0.203 45.275 45.100 -0.047 0.000 0.652 124 G HN 2.075 nan 8.290 nan 0.000 0.531 125 V N 2.472 122.313 119.914 -0.122 0.000 2.584 125 V HA 0.486 4.619 4.120 0.023 0.000 0.303 125 V C 0.926 176.914 176.094 -0.178 0.000 1.035 125 V CA 1.468 63.593 62.300 -0.292 0.000 1.172 125 V CB 0.729 32.345 31.823 -0.345 0.000 0.896 125 V HN 1.202 nan 8.190 nan 0.000 0.486 126 T N 5.761 120.209 114.554 -0.177 0.000 2.792 126 T HA 0.655 5.019 4.350 0.023 0.000 0.280 126 T C -0.876 173.838 174.700 0.022 0.000 0.990 126 T CA -0.753 61.357 62.100 0.017 0.000 0.960 126 T CB 1.464 70.407 68.868 0.125 0.000 0.939 126 T HN 0.803 nan 8.240 nan 0.000 0.439 127 L N 2.463 123.760 121.223 0.123 0.000 2.381 127 L HA 0.757 5.110 4.340 0.023 0.000 0.274 127 L C -0.746 176.277 176.870 0.255 0.000 0.988 127 L CA -0.186 54.738 54.840 0.140 0.000 0.824 127 L CB 2.348 44.450 42.059 0.073 0.000 1.263 127 L HN 0.827 nan 8.230 nan 0.000 0.410 128 S N 5.359 121.161 115.700 0.170 0.000 2.473 128 S HA 0.742 5.225 4.470 0.023 0.000 0.307 128 S C -0.715 174.010 174.600 0.208 0.000 1.094 128 S CA -0.545 57.718 58.200 0.105 0.000 1.070 128 S CB 1.206 64.399 63.200 -0.012 0.000 1.019 128 S HN 0.526 nan 8.310 nan 0.000 0.480 129 L N 2.474 123.794 121.223 0.162 0.000 2.334 129 L HA 0.669 5.022 4.340 0.023 0.000 0.273 129 L C -0.130 176.792 176.870 0.086 0.000 1.013 129 L CA -0.719 54.220 54.840 0.165 0.000 0.816 129 L CB 2.063 44.224 42.059 0.170 0.000 1.278 129 L HN 0.681 nan 8.230 nan 0.000 0.431 130 S N 0.223 115.921 115.700 -0.004 0.000 2.519 130 S HA 0.705 5.189 4.470 0.023 0.000 0.309 130 S C -0.807 173.454 174.600 -0.565 0.000 1.100 130 S CA -0.740 57.274 58.200 -0.310 0.000 1.059 130 S CB 1.365 64.322 63.200 -0.405 0.000 1.008 130 S HN 0.555 nan 8.310 nan 0.000 0.478 131 c N 2.742 120.873 118.600 -0.782 0.000 2.634 131 c HA 0.824 5.408 4.570 0.023 0.000 0.313 131 c C -0.884 172.702 174.090 -0.840 0.000 1.198 131 c CA -0.811 55.181 56.329 -0.562 0.000 1.605 131 c CB 0.363 42.744 42.510 -0.214 0.000 2.196 131 c HN 0.905 nan 8.230 nan 0.000 0.486 132 F N 1.209 121.086 119.950 -0.121 0.000 2.576 132 F HA 0.456 4.997 4.527 0.023 0.000 0.313 132 F C 0.366 176.125 175.800 -0.069 0.000 1.078 132 F CA -0.691 57.237 58.000 -0.121 0.000 0.921 132 F CB 1.147 40.082 39.000 -0.108 0.000 1.232 132 F HN 0.635 nan 8.300 nan 0.000 0.459 133 D N 0.259 120.727 120.400 0.112 0.000 2.447 133 D HA 0.060 4.714 4.640 0.023 0.000 0.265 133 D C 1.185 177.534 176.300 0.082 0.000 1.250 133 D CA -0.472 53.569 54.000 0.070 0.000 1.046 133 D CB 0.325 41.145 40.800 0.032 0.000 1.095 133 D HN 0.334 nan 8.370 nan 0.000 0.555 134 V N -0.378 119.564 119.914 0.048 0.000 2.469 134 V HA -0.189 3.945 4.120 0.023 0.000 0.251 134 V C 0.614 176.728 176.094 0.032 0.000 1.064 134 V CA 2.241 64.562 62.300 0.035 0.000 1.066 134 V CB -0.418 31.418 31.823 0.022 0.000 0.667 134 V HN 0.518 nan 8.190 nan 0.000 0.461 135 D N -1.293 119.128 120.400 0.034 0.000 2.501 135 D HA 0.187 4.840 4.640 0.023 0.000 0.224 135 D C 1.666 177.983 176.300 0.029 0.000 1.202 135 D CA 0.783 54.799 54.000 0.026 0.000 0.829 135 D CB 0.721 41.531 40.800 0.017 0.000 1.023 135 D HN 0.484 nan 8.370 nan 0.000 0.499 136 G N 0.329 109.169 108.800 0.067 0.000 2.484 136 G HA2 -0.190 3.784 3.960 0.023 0.000 0.218 136 G HA3 -0.190 3.784 3.960 0.023 0.000 0.218 136 G C 0.503 175.460 174.900 0.095 0.000 1.130 136 G CA 0.279 45.443 45.100 0.106 0.000 0.784 136 G HN 0.253 nan 8.290 nan 0.000 0.543 137 Y N 1.261 121.418 120.300 -0.238 0.000 2.313 137 Y HA 0.570 5.134 4.550 0.023 0.000 0.332 137 Y C -0.236 175.545 175.900 -0.198 0.000 1.071 137 Y CA -1.125 56.633 58.100 -0.569 0.000 1.169 137 Y CB 1.523 39.365 38.460 -1.029 0.000 1.192 137 Y HN -0.056 nan 8.280 nan 0.000 0.487 138 S N 3.177 118.448 115.700 -0.715 0.000 2.561 138 S HA 0.269 4.753 4.470 0.023 0.000 0.303 138 S C 0.352 174.399 174.600 -0.922 0.000 1.110 138 S CA -0.200 57.624 58.200 -0.626 0.000 1.034 138 S CB 0.786 63.795 63.200 -0.319 0.000 1.010 138 S HN 0.846 nan 8.310 nan 0.000 0.482 139 S N 2.736 118.080 115.700 -0.594 0.000 2.603 139 S HA -0.004 4.479 4.470 0.023 0.000 0.220 139 S C 1.277 175.873 174.600 -0.008 0.000 0.967 139 S CA 0.940 59.025 58.200 -0.192 0.000 0.920 139 S CB -0.408 62.841 63.200 0.081 0.000 0.773 139 S HN 0.856 nan 8.310 nan 0.000 0.529 140 T N -2.880 111.607 114.554 -0.111 0.000 3.075 140 T HA 0.506 4.870 4.350 0.023 0.000 0.251 140 T C 1.005 175.644 174.700 -0.102 0.000 0.979 140 T CA 0.361 62.428 62.100 -0.056 0.000 1.033 140 T CB -0.193 68.648 68.868 -0.045 0.000 1.104 140 T HN 0.419 nan 8.240 nan 0.000 0.473 141 G N 0.826 109.540 108.800 -0.144 0.000 3.075 141 G HA2 0.560 4.534 3.960 0.023 0.000 0.253 141 G HA3 0.560 4.534 3.960 0.023 0.000 0.253 141 G C -0.948 173.829 174.900 -0.204 0.000 1.353 141 G CA -1.243 43.787 45.100 -0.117 0.000 1.051 141 G HN 0.350 nan 8.290 nan 0.000 0.553 142 F N 0.367 120.161 119.950 -0.260 0.000 2.646 142 F HA 0.276 4.817 4.527 0.023 0.000 0.363 142 F C -0.226 175.426 175.800 -0.247 0.000 1.143 142 F CA -0.663 57.165 58.000 -0.286 0.000 1.356 142 F CB 0.177 39.084 39.000 -0.154 0.000 1.055 142 F HN 0.304 nan 8.300 nan 0.000 0.606 143 Y N 4.637 124.429 120.300 -0.846 0.000 2.298 143 Y HA 0.408 4.972 4.550 0.024 0.000 0.329 143 Y C 1.171 176.426 175.900 -1.075 0.000 1.293 143 Y CA -0.666 57.001 58.100 -0.721 0.000 1.388 143 Y CB 0.576 38.800 38.460 -0.394 0.000 1.309 143 Y HN 0.490 nan 8.280 nan 0.000 0.544 144 R N 0.333 120.659 120.500 -0.291 0.000 2.642 144 R HA 0.389 4.743 4.340 0.023 0.000 0.435 144 R C -0.647 175.618 176.300 -0.059 0.000 1.046 144 R CA 0.050 56.027 56.100 -0.205 0.000 1.103 144 R CB 0.629 30.882 30.300 -0.078 0.000 1.425 144 R HN 0.878 nan 8.270 nan 0.000 0.586 145 G N 1.102 109.873 108.800 -0.049 0.000 2.372 145 G HA2 -0.052 3.922 3.960 0.023 0.000 0.207 145 G HA3 -0.052 3.922 3.960 0.023 0.000 0.207 145 G C -0.712 174.164 174.900 -0.039 0.000 1.473 145 G CA -0.425 44.667 45.100 -0.013 0.000 1.183 145 G HN 0.154 nan 8.290 nan 0.000 0.607 146 S N -0.261 115.375 115.700 -0.107 0.000 2.607 146 S HA 1.013 5.497 4.470 0.023 0.000 0.273 146 S C -0.140 174.303 174.600 -0.261 0.000 1.148 146 S CA -0.214 57.799 58.200 -0.312 0.000 0.833 146 S CB 2.287 65.129 63.200 -0.596 0.000 1.130 146 S HN 2.245 nan 8.310 nan 0.000 0.470 147 A N 0.508 123.091 122.820 -0.395 0.000 2.423 147 A HA 0.834 5.168 4.320 0.023 0.000 0.304 147 A C -1.269 176.091 177.584 -0.374 0.000 1.104 147 A CA -0.773 51.096 52.037 -0.279 0.000 0.757 147 A CB 0.919 19.861 19.000 -0.096 0.000 1.313 147 A HN 0.946 nan 8.150 nan 0.000 0.423 148 H N -0.127 118.887 119.070 -0.095 0.000 2.469 148 H HA 0.631 5.201 4.556 0.023 0.000 0.342 148 H C -1.077 173.862 175.328 -0.649 0.000 1.115 148 H CA -0.475 55.316 56.048 -0.427 0.000 1.204 148 H CB 1.619 31.104 29.762 -0.461 0.000 1.492 148 H HN 0.470 nan 8.280 nan 0.000 0.499 149 L N 3.122 124.058 121.223 -0.477 0.000 2.356 149 L HA 0.314 4.668 4.340 0.023 0.000 0.277 149 L C -0.933 175.643 176.870 -0.490 0.000 0.996 149 L CA -0.671 53.934 54.840 -0.392 0.000 0.822 149 L CB 1.649 43.608 42.059 -0.167 0.000 1.256 149 L HN 0.492 nan 8.230 nan 0.000 0.413 150 W N 3.402 124.636 121.300 -0.110 0.000 2.417 150 W HA 0.484 5.152 4.660 0.014 0.000 0.315 150 W C -0.908 175.465 176.519 -0.243 0.000 1.045 150 W CA -0.600 56.718 57.345 -0.045 0.000 1.221 150 W CB 1.551 31.014 29.460 0.003 0.000 1.309 150 W HN 0.268 nan 8.180 nan 0.000 0.453 151 F N 1.214 121.282 119.950 0.196 0.000 2.508 151 F HA 0.505 5.044 4.527 0.020 0.000 0.325 151 F C 0.498 176.354 175.800 0.093 0.000 1.090 151 F CA -0.668 57.400 58.000 0.113 0.000 0.945 151 F CB 2.069 41.104 39.000 0.057 0.000 1.156 151 F HN -0.155 nan 8.300 nan 0.000 0.463 152 T N 1.559 116.251 114.554 0.231 0.000 2.861 152 T HA 0.238 4.602 4.350 0.023 0.000 0.287 152 T C -0.821 173.943 174.700 0.108 0.000 1.003 152 T CA -0.715 61.465 62.100 0.134 0.000 0.977 152 T CB 1.242 70.163 68.868 0.089 0.000 0.996 152 T HN 0.629 nan 8.240 nan 0.000 0.448 153 D N 1.983 122.419 120.400 0.059 0.000 2.751 153 D HA -0.214 4.440 4.640 0.023 0.000 0.233 153 D C 1.238 177.579 176.300 0.067 0.000 1.149 153 D CA 1.913 55.940 54.000 0.044 0.000 0.682 153 D CB -1.124 39.697 40.800 0.035 0.000 1.068 153 D HN 1.251 nan 8.370 nan 0.000 0.429 154 G N -2.229 106.625 108.800 0.089 0.000 2.179 154 G HA2 -0.311 3.662 3.960 0.023 0.000 0.260 154 G HA3 -0.311 3.662 3.960 0.023 0.000 0.260 154 G C 0.324 175.347 174.900 0.205 0.000 0.977 154 G CA 0.329 45.474 45.100 0.075 0.000 0.641 154 G HN 0.575 nan 8.290 nan 0.000 0.533 155 V N 1.360 121.435 119.914 0.270 0.000 2.495 155 V HA 0.639 4.772 4.120 0.023 0.000 0.298 155 V C 0.572 176.811 176.094 0.241 0.000 1.031 155 V CA -0.846 61.605 62.300 0.251 0.000 0.871 155 V CB 1.740 33.634 31.823 0.119 0.000 0.988 155 V HN 0.475 nan 8.190 nan 0.000 0.432 156 L N 4.961 126.246 121.223 0.102 0.000 2.584 156 L HA 0.120 4.473 4.340 0.023 0.000 0.272 156 L C 1.149 177.940 176.870 -0.132 0.000 1.195 156 L CA 1.044 55.699 54.840 -0.307 0.000 0.920 156 L CB 0.525 42.361 42.059 -0.372 0.000 1.173 156 L HN 0.679 nan 8.230 nan 0.000 0.489 157 Q N 3.993 123.729 119.800 -0.107 0.000 2.402 157 Q HA 0.431 4.784 4.340 0.023 0.000 0.231 157 Q C 0.460 176.459 176.000 -0.002 0.000 0.888 157 Q CA 0.711 56.501 55.803 -0.021 0.000 0.938 157 Q CB 1.137 29.890 28.738 0.025 0.000 1.086 157 Q HN 0.807 nan 8.270 nan 0.000 0.543 158 G N 0.814 109.653 108.800 0.065 0.000 2.673 158 G HA2 0.576 4.549 3.960 0.023 0.000 0.292 158 G HA3 0.576 4.549 3.960 0.023 0.000 0.292 158 G C -1.645 173.483 174.900 0.380 0.000 1.450 158 G CA -0.783 44.415 45.100 0.164 0.000 0.837 158 G HN 0.011 nan 8.290 nan 0.000 0.505 159 K N -0.355 120.259 120.400 0.357 0.000 2.527 159 K HA 0.842 5.176 4.320 0.023 0.000 0.260 159 K C -1.093 175.836 176.600 0.548 0.000 0.937 159 K CA -1.180 55.342 56.287 0.392 0.000 0.826 159 K CB 3.098 35.565 32.500 -0.056 0.000 1.359 159 K HN 0.658 nan 8.250 nan 0.000 0.434 160 R N 1.434 122.262 120.500 0.547 0.000 2.604 160 R HA 0.157 4.510 4.340 0.023 0.000 0.270 160 R C -1.789 174.235 176.300 -0.460 0.000 1.052 160 R CA -0.393 55.751 56.100 0.073 0.000 0.902 160 R CB 2.196 32.501 30.300 0.008 0.000 1.233 160 R HN 0.937 nan 8.270 nan 0.000 0.455 161 Q N 2.306 121.525 119.800 -0.968 0.000 2.484 161 Q HA 0.580 4.934 4.340 0.023 0.000 0.285 161 Q C -1.557 173.860 176.000 -0.972 0.000 1.097 161 Q CA -0.707 54.490 55.803 -1.011 0.000 0.802 161 Q CB 1.992 29.928 28.738 -1.337 0.000 1.444 161 Q HN 0.454 nan 8.270 nan 0.000 0.429 162 W N 1.200 122.345 121.300 -0.258 0.000 2.830 162 W HA 0.298 4.970 4.660 0.020 0.000 0.335 162 W C -0.816 175.620 176.519 -0.138 0.000 1.043 162 W CA -0.478 56.784 57.345 -0.137 0.000 1.239 162 W CB 1.758 31.172 29.460 -0.075 0.000 1.378 162 W HN 0.930 nan 8.180 nan 0.000 0.456 163 D N 1.074 121.516 120.400 0.070 0.000 3.068 163 D HA -0.185 4.468 4.640 0.023 0.000 0.218 163 D C -0.222 176.070 176.300 -0.013 0.000 1.145 163 D CA 1.050 55.079 54.000 0.048 0.000 0.896 163 D CB -1.427 39.431 40.800 0.097 0.000 1.105 163 D HN 0.216 nan 8.370 nan 0.000 0.423 164 L N 0.147 121.321 121.223 -0.082 0.000 2.395 164 L HA 0.560 4.913 4.340 0.023 0.000 0.269 164 L C 1.152 177.991 176.870 -0.052 0.000 1.133 164 L CA -0.622 54.166 54.840 -0.086 0.000 0.812 164 L CB 1.241 43.199 42.059 -0.168 0.000 1.125 164 L HN -0.021 nan 8.230 nan 0.000 0.452 165 V N 0.000 119.900 119.914 -0.024 0.000 2.409 165 V HA 0.000 4.134 4.120 0.023 0.000 0.244 165 V CA 0.000 62.295 62.300 -0.009 0.000 1.235 165 V CB 0.000 31.824 31.823 0.002 0.000 1.184 165 V HN 0.000 nan 8.190 nan 0.000 0.556