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 3mk3_1_L DATA FIRST_RESID 1 DATA SEQUENCE MNIIKANVAA PDARVAITIA RFNQFINDSL LDGAVDALTR IGQVKDDNIT DATA SEQUENCE VVWVPGAYEL PLATEALAKS GKYDAVVALG TVIRGGTAHF EYVAGGASNG DATA SEQUENCE LASVAQDSGV PVAFGVLTTE SIEQAIERAG TKAGNKGAEA ALTALEMINV DATA SEQUENCE LKAI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 N N 5.081 123.780 118.700 -0.001 0.000 2.518 2 N HA 0.783 5.630 4.740 0.178 0.000 0.283 2 N C -1.349 174.161 175.510 -0.001 0.000 1.119 2 N CA -0.661 52.389 53.050 -0.001 0.000 0.983 2 N CB 1.534 40.020 38.487 -0.001 0.000 1.139 2 N HN 0.637 nan 8.380 nan 0.000 0.465 3 I N 1.236 121.805 120.570 -0.000 0.000 2.730 3 I HA 0.362 4.639 4.170 0.178 0.000 0.298 3 I C -0.658 175.459 176.117 -0.000 0.000 1.089 3 I CA -1.014 60.285 61.300 -0.000 0.000 1.041 3 I CB 2.108 40.108 38.000 -0.000 0.000 1.235 3 I HN 0.518 nan 8.210 nan 0.000 0.423 4 I N 5.544 126.114 120.570 -0.000 0.000 2.382 4 I HA 0.344 4.621 4.170 0.178 0.000 0.285 4 I C -0.584 175.533 176.117 0.000 0.000 1.007 4 I CA -0.669 60.631 61.300 0.000 0.000 1.142 4 I CB 1.096 39.096 38.000 0.000 0.000 1.289 4 I HN 0.370 nan 8.210 nan 0.000 0.453 5 K N 5.605 126.006 120.400 0.001 0.000 2.323 5 K HA 0.769 5.196 4.320 0.178 0.000 0.259 5 K C -0.550 176.051 176.600 0.001 0.000 0.947 5 K CA -0.549 55.738 56.287 0.001 0.000 0.819 5 K CB 2.833 35.334 32.500 0.001 0.000 1.109 5 K HN 0.632 nan 8.250 nan 0.000 0.429 6 A N 2.736 125.557 122.820 0.001 0.000 2.256 6 A HA 0.366 4.793 4.320 0.178 0.000 0.318 6 A C -0.404 177.181 177.584 0.002 0.000 1.103 6 A CA -0.707 51.331 52.037 0.002 0.000 0.860 6 A CB 0.709 19.710 19.000 0.002 0.000 1.182 6 A HN 0.869 nan 8.150 nan 0.000 0.501 7 N N -0.627 118.074 118.700 0.002 0.000 2.404 7 N HA 0.363 5.210 4.740 0.178 0.000 0.297 7 N C 0.679 176.190 175.510 0.002 0.000 1.163 7 N CA -0.061 52.990 53.050 0.002 0.000 0.864 7 N CB 1.937 40.425 38.487 0.002 0.000 1.247 7 N HN 0.484 nan 8.380 nan 0.000 0.510 8 V N -0.638 119.277 119.914 0.002 0.000 3.235 8 V HA 0.353 4.580 4.120 0.178 0.000 0.259 8 V C 0.898 176.993 176.094 0.002 0.000 1.133 8 V CA 0.214 62.514 62.300 0.001 0.000 1.128 8 V CB -0.750 31.073 31.823 0.000 0.000 0.757 8 V HN 0.587 nan 8.190 nan 0.000 0.469 9 A N 0.719 123.540 122.820 0.002 0.000 2.409 9 A HA 0.778 5.205 4.320 0.178 0.000 0.267 9 A C 0.409 177.995 177.584 0.003 0.000 1.127 9 A CA 0.483 52.521 52.037 0.002 0.000 0.795 9 A CB -0.000 19.001 19.000 0.002 0.000 1.061 9 A HN 1.726 nan 8.150 nan 0.000 0.502 10 A N 4.743 127.565 122.820 0.004 0.000 2.913 10 A HA 0.578 5.004 4.320 0.178 0.000 0.284 10 A C -2.125 175.463 177.584 0.007 0.000 1.273 10 A CA -0.498 51.543 52.037 0.006 0.000 0.899 10 A CB 0.587 19.591 19.000 0.007 0.000 1.444 10 A HN 0.507 nan 8.150 nan 0.000 0.586 11 P HA -0.041 nan 4.420 nan 0.000 0.218 11 P C 0.261 177.566 177.300 0.008 0.000 1.152 11 P CA 1.117 64.221 63.100 0.007 0.000 0.826 11 P CB 0.260 31.963 31.700 0.005 0.000 0.790 12 D N -0.014 120.390 120.400 0.007 0.000 2.323 12 D HA 0.183 4.929 4.640 0.178 0.000 0.239 12 D C 0.814 177.119 176.300 0.009 0.000 1.129 12 D CA 0.206 54.209 54.000 0.006 0.000 0.865 12 D CB -0.169 40.633 40.800 0.003 0.000 0.913 12 D HN 0.162 nan 8.370 nan 0.000 0.517 13 A N 0.292 123.121 122.820 0.015 0.000 2.286 13 A HA 0.732 5.159 4.320 0.178 0.000 0.286 13 A C 0.595 178.201 177.584 0.037 0.000 1.097 13 A CA -0.492 51.559 52.037 0.023 0.000 0.821 13 A CB 0.599 19.614 19.000 0.025 0.000 1.076 13 A HN 0.203 nan 8.150 nan 0.000 0.490 14 R N 0.858 121.393 120.500 0.058 0.000 2.409 14 R HA 0.634 5.081 4.340 0.178 0.000 0.313 14 R C -1.244 175.173 176.300 0.195 0.000 0.953 14 R CA -0.422 55.743 56.100 0.107 0.000 0.849 14 R CB 0.751 31.089 30.300 0.063 0.000 1.171 14 R HN 0.948 nan 8.270 nan 0.000 0.458 15 V N 1.091 121.101 119.914 0.159 0.000 2.628 15 V HA 0.892 5.119 4.120 0.178 0.000 0.306 15 V C 0.178 176.243 176.094 -0.049 0.000 1.045 15 V CA -0.921 61.427 62.300 0.079 0.000 0.905 15 V CB 1.967 33.798 31.823 0.013 0.000 0.997 15 V HN 1.119 nan 8.190 nan 0.000 0.436 16 A N 5.088 127.754 122.820 -0.256 0.000 2.331 16 A HA 0.880 5.306 4.320 0.178 0.000 0.320 16 A C -0.813 176.593 177.584 -0.295 0.000 1.138 16 A CA -0.511 51.236 52.037 -0.484 0.000 0.790 16 A CB 0.688 19.077 19.000 -1.018 0.000 1.206 16 A HN 0.750 nan 8.150 nan 0.000 0.470 17 I N 2.325 122.739 120.570 -0.261 0.000 2.378 17 I HA 0.370 4.646 4.170 0.178 0.000 0.291 17 I C 0.147 176.099 176.117 -0.275 0.000 0.992 17 I CA -0.357 60.800 61.300 -0.238 0.000 1.154 17 I CB 2.280 40.144 38.000 -0.226 0.000 1.315 17 I HN 0.719 nan 8.210 nan 0.000 0.448 18 T N 4.967 119.371 114.554 -0.250 0.000 2.770 18 T HA 0.668 5.125 4.350 0.178 0.000 0.283 18 T C -0.394 174.136 174.700 -0.282 0.000 0.988 18 T CA -0.583 61.369 62.100 -0.246 0.000 0.957 18 T CB 1.296 70.062 68.868 -0.170 0.000 0.930 18 T HN 0.293 nan 8.240 nan 0.000 0.443 19 I N 2.203 122.537 120.570 -0.393 0.000 2.530 19 I HA 0.598 4.875 4.170 0.178 0.000 0.297 19 I C 0.259 176.271 176.117 -0.174 0.000 1.011 19 I CA -1.421 59.633 61.300 -0.410 0.000 1.107 19 I CB 2.041 39.523 38.000 -0.864 0.000 1.285 19 I HN 0.870 nan 8.210 nan 0.000 0.436 20 A N 5.742 128.541 122.820 -0.034 0.000 2.301 20 A HA 0.358 4.785 4.320 0.178 0.000 0.298 20 A C 1.125 178.893 177.584 0.307 0.000 1.185 20 A CA -0.580 51.541 52.037 0.139 0.000 0.830 20 A CB 0.440 19.509 19.000 0.115 0.000 1.112 20 A HN 0.924 nan 8.150 nan 0.000 0.508 21 R N 2.460 123.218 120.500 0.430 0.000 2.153 21 R HA 0.009 4.455 4.340 0.178 0.000 0.218 21 R C 0.135 176.659 176.300 0.373 0.000 1.072 21 R CA 0.252 56.627 56.100 0.459 0.000 0.990 21 R CB -0.202 30.276 30.300 0.296 0.000 0.889 21 R HN 0.463 nan 8.270 nan 0.000 0.452 22 F N 3.840 123.884 119.950 0.156 0.000 2.602 22 F HA 0.023 4.651 4.527 0.168 0.000 0.385 22 F C 0.110 175.989 175.800 0.130 0.000 1.063 22 F CA 0.151 58.224 58.000 0.123 0.000 1.233 22 F CB -0.129 38.938 39.000 0.112 0.000 1.067 22 F HN 0.314 nan 8.300 nan 0.000 0.564 23 N N 2.485 121.531 118.700 0.577 0.000 2.901 23 N HA -0.277 4.570 4.740 0.178 0.000 0.248 23 N C 1.399 177.067 175.510 0.263 0.000 1.044 23 N CA 1.205 54.409 53.050 0.256 0.000 0.847 23 N CB -1.339 37.151 38.487 0.005 0.000 1.127 23 N HN 0.850 nan 8.380 nan 0.000 0.562 24 Q N -0.739 119.241 119.800 0.299 0.000 2.248 24 Q HA -0.151 4.295 4.340 0.178 0.000 0.208 24 Q C 1.778 177.919 176.000 0.234 0.000 0.984 24 Q CA 1.517 57.486 55.803 0.278 0.000 0.875 24 Q CB -0.534 28.360 28.738 0.260 0.000 0.910 24 Q HN 0.470 nan 8.270 nan 0.000 0.433 25 F N 0.884 120.900 119.950 0.109 0.000 2.184 25 F HA -0.188 4.443 4.527 0.175 0.000 0.301 25 F C 1.542 177.381 175.800 0.065 0.000 1.076 25 F CA 1.537 59.583 58.000 0.076 0.000 1.295 25 F CB 0.061 39.100 39.000 0.065 0.000 1.026 25 F HN 0.110 nan 8.300 nan 0.000 0.494 26 I N -0.669 120.077 120.570 0.293 0.000 2.729 26 I HA -0.168 4.109 4.170 0.178 0.000 0.256 26 I C 1.879 178.040 176.117 0.074 0.000 1.115 26 I CA 0.370 61.773 61.300 0.173 0.000 1.446 26 I CB -0.447 37.660 38.000 0.180 0.000 1.176 26 I HN -0.048 nan 8.210 nan 0.000 0.446 27 N N 1.160 119.919 118.700 0.099 0.000 2.272 27 N HA -0.204 4.643 4.740 0.178 0.000 0.185 27 N C 1.274 176.820 175.510 0.061 0.000 1.014 27 N CA 1.303 54.392 53.050 0.064 0.000 0.870 27 N CB -0.442 38.108 38.487 0.104 0.000 0.975 27 N HN 0.325 nan 8.380 nan 0.000 0.433 28 D N 0.071 120.527 120.400 0.093 0.000 2.092 28 D HA -0.106 4.641 4.640 0.178 0.000 0.193 28 D C 1.887 178.194 176.300 0.011 0.000 0.994 28 D CA 0.922 54.973 54.000 0.085 0.000 0.828 28 D CB -0.399 40.421 40.800 0.033 0.000 0.963 28 D HN 0.107 nan 8.370 nan 0.000 0.450 29 S N -0.344 115.336 115.700 -0.033 0.000 2.382 29 S HA -0.115 4.462 4.470 0.178 0.000 0.228 29 S C 1.916 176.499 174.600 -0.028 0.000 1.027 29 S CA 0.307 58.483 58.200 -0.039 0.000 0.991 29 S CB -0.244 62.925 63.200 -0.052 0.000 0.823 29 S HN 0.042 nan 8.310 nan 0.000 0.469 30 L N 1.323 122.530 121.223 -0.026 0.000 2.043 30 L HA -0.064 4.383 4.340 0.178 0.000 0.212 30 L C 2.213 179.047 176.870 -0.060 0.000 1.075 30 L CA 1.515 56.328 54.840 -0.044 0.000 0.752 30 L CB -1.058 40.969 42.059 -0.052 0.000 0.891 30 L HN 0.373 nan 8.230 nan 0.000 0.432 31 L N -0.500 120.686 121.223 -0.061 0.000 1.961 31 L HA -0.204 4.243 4.340 0.178 0.000 0.210 31 L C 2.191 179.034 176.870 -0.045 0.000 1.072 31 L CA 1.871 56.664 54.840 -0.077 0.000 0.749 31 L CB -1.240 40.776 42.059 -0.071 0.000 0.889 31 L HN 0.293 nan 8.230 nan 0.000 0.432 32 D N -0.173 120.215 120.400 -0.021 0.000 2.191 32 D HA -0.234 4.513 4.640 0.178 0.000 0.190 32 D C 2.049 178.336 176.300 -0.022 0.000 1.007 32 D CA 1.629 55.620 54.000 -0.015 0.000 0.865 32 D CB -0.779 40.013 40.800 -0.013 0.000 0.929 32 D HN 0.562 nan 8.370 nan 0.000 0.447 33 G N 0.647 109.431 108.800 -0.027 0.000 2.459 33 G HA2 -0.183 3.883 3.960 0.178 0.000 0.217 33 G HA3 -0.183 3.883 3.960 0.178 0.000 0.217 33 G C 1.754 176.636 174.900 -0.030 0.000 1.183 33 G CA 1.845 46.930 45.100 -0.026 0.000 0.776 33 G HN 0.457 nan 8.290 nan 0.000 0.552 34 A N 0.152 122.946 122.820 -0.042 0.000 1.865 34 A HA 0.002 4.428 4.320 0.178 0.000 0.217 34 A C 2.658 180.218 177.584 -0.040 0.000 1.191 34 A CA 2.423 54.431 52.037 -0.048 0.000 0.623 34 A CB -0.894 18.062 19.000 -0.073 0.000 0.826 34 A HN 0.391 nan 8.150 nan 0.000 0.444 35 V N 0.743 120.632 119.914 -0.040 0.000 2.231 35 V HA -0.350 3.877 4.120 0.178 0.000 0.248 35 V C 2.333 178.416 176.094 -0.018 0.000 1.054 35 V CA 2.718 65.001 62.300 -0.029 0.000 1.015 35 V CB -1.240 30.571 31.823 -0.020 0.000 0.638 35 V HN 0.782 nan 8.190 nan 0.000 0.444 36 D N 0.401 120.792 120.400 -0.015 0.000 2.106 36 D HA -0.223 4.524 4.640 0.178 0.000 0.191 36 D C 2.085 178.379 176.300 -0.010 0.000 0.997 36 D CA 1.902 55.895 54.000 -0.010 0.000 0.834 36 D CB -0.288 40.506 40.800 -0.010 0.000 0.956 36 D HN 0.395 nan 8.370 nan 0.000 0.448 37 A N 0.404 123.215 122.820 -0.014 0.000 1.870 37 A HA -0.242 4.185 4.320 0.178 0.000 0.219 37 A C 2.462 180.040 177.584 -0.011 0.000 1.224 37 A CA 2.027 54.057 52.037 -0.012 0.000 0.650 37 A CB -1.332 17.658 19.000 -0.016 0.000 0.836 37 A HN 0.431 nan 8.150 nan 0.000 0.454 38 L N -0.711 120.504 121.223 -0.014 0.000 1.963 38 L HA -0.285 4.162 4.340 0.178 0.000 0.220 38 L C 3.157 180.024 176.870 -0.005 0.000 1.076 38 L CA 2.567 57.401 54.840 -0.010 0.000 0.772 38 L CB -1.203 40.847 42.059 -0.015 0.000 0.892 38 L HN 0.778 nan 8.230 nan 0.000 0.435 39 T N -1.882 112.670 114.554 -0.004 0.000 2.588 39 T HA -0.300 4.157 4.350 0.178 0.000 0.261 39 T C 1.949 176.649 174.700 -0.000 0.000 1.069 39 T CA 1.395 63.495 62.100 -0.000 0.000 1.172 39 T CB -0.542 68.326 68.868 0.001 0.000 0.863 39 T HN 0.262 nan 8.240 nan 0.000 0.408 40 R N 0.351 120.850 120.500 -0.001 0.000 2.091 40 R HA -0.071 4.375 4.340 0.178 0.000 0.238 40 R C 2.305 178.604 176.300 -0.001 0.000 1.136 40 R CA 1.744 57.843 56.100 -0.001 0.000 0.959 40 R CB -0.273 30.026 30.300 -0.002 0.000 0.856 40 R HN 0.471 nan 8.270 nan 0.000 0.437 41 I N -0.732 119.837 120.570 -0.002 0.000 2.512 41 I HA 0.056 4.333 4.170 0.178 0.000 0.247 41 I C 2.241 178.357 176.117 -0.001 0.000 1.094 41 I CA 1.318 62.617 61.300 -0.002 0.000 1.427 41 I CB -1.187 36.811 38.000 -0.003 0.000 1.149 41 I HN 0.355 nan 8.210 nan 0.000 0.438 42 G N -0.427 108.372 108.800 -0.001 0.000 2.985 42 G HA2 -0.067 4.000 3.960 0.178 0.000 0.209 42 G HA3 -0.067 4.000 3.960 0.178 0.000 0.209 42 G C 0.818 175.719 174.900 0.002 0.000 1.165 42 G CA 0.122 45.223 45.100 0.000 0.000 0.776 42 G HN 0.364 nan 8.290 nan 0.000 0.541 43 Q N -1.505 118.297 119.800 0.002 0.000 2.489 43 Q HA -0.165 4.282 4.340 0.178 0.000 0.259 43 Q C 0.376 176.379 176.000 0.005 0.000 0.934 43 Q CA 0.378 56.183 55.803 0.003 0.000 1.131 43 Q CB -2.179 26.561 28.738 0.003 0.000 1.472 43 Q HN 0.272 nan 8.270 nan 0.000 0.560 44 V N 1.356 121.273 119.914 0.006 0.000 2.521 44 V HA 0.081 4.307 4.120 0.178 0.000 0.286 44 V C 0.889 176.989 176.094 0.010 0.000 1.034 44 V CA -0.110 62.196 62.300 0.009 0.000 1.045 44 V CB 1.163 32.992 31.823 0.010 0.000 0.974 44 V HN 0.037 nan 8.190 nan 0.000 0.480 45 K N 4.728 125.136 120.400 0.012 0.000 2.379 45 K HA 0.055 4.482 4.320 0.178 0.000 0.284 45 K C 1.025 177.635 176.600 0.017 0.000 1.044 45 K CA -0.095 56.200 56.287 0.013 0.000 0.974 45 K CB 0.660 33.167 32.500 0.012 0.000 0.962 45 K HN 0.848 nan 8.250 nan 0.000 0.474 46 D N 1.953 122.362 120.400 0.015 0.000 2.358 46 D HA -0.120 4.627 4.640 0.178 0.000 0.241 46 D C 0.038 176.353 176.300 0.025 0.000 1.094 46 D CA 0.248 54.259 54.000 0.018 0.000 0.907 46 D CB -0.002 40.807 40.800 0.014 0.000 0.893 46 D HN 0.572 nan 8.370 nan 0.000 0.528 47 D N -1.156 119.260 120.400 0.026 0.000 2.369 47 D HA -0.006 4.740 4.640 0.178 0.000 0.211 47 D C 1.054 177.380 176.300 0.043 0.000 1.077 47 D CA -0.332 53.687 54.000 0.032 0.000 0.842 47 D CB -0.035 40.780 40.800 0.025 0.000 0.947 47 D HN -0.121 nan 8.370 nan 0.000 0.509 48 N N 0.328 119.055 118.700 0.045 0.000 2.299 48 N HA 0.163 5.010 4.740 0.178 0.000 0.187 48 N C -0.098 175.468 175.510 0.094 0.000 1.099 48 N CA 0.080 53.169 53.050 0.065 0.000 0.867 48 N CB 1.087 39.603 38.487 0.047 0.000 0.974 48 N HN 0.336 nan 8.380 nan 0.000 0.477 49 I N 1.387 121.994 120.570 0.062 0.000 2.325 49 I HA 0.089 4.365 4.170 0.178 0.000 0.291 49 I C 0.411 176.554 176.117 0.043 0.000 1.019 49 I CA -0.246 61.078 61.300 0.040 0.000 1.302 49 I CB 1.271 39.277 38.000 0.010 0.000 1.401 49 I HN -0.111 nan 8.210 nan 0.000 0.485 50 T N 4.334 118.899 114.554 0.018 0.000 2.863 50 T HA 0.684 5.141 4.350 0.178 0.000 0.285 50 T C -0.838 173.802 174.700 -0.099 0.000 1.009 50 T CA -0.632 61.469 62.100 0.001 0.000 0.989 50 T CB 1.824 70.747 68.868 0.091 0.000 1.004 50 T HN 0.194 nan 8.240 nan 0.000 0.455 51 V N 3.973 123.846 119.914 -0.069 0.000 2.444 51 V HA 0.566 4.793 4.120 0.178 0.000 0.294 51 V C -0.558 175.462 176.094 -0.124 0.000 1.022 51 V CA -0.715 61.498 62.300 -0.145 0.000 0.850 51 V CB 1.844 33.592 31.823 -0.125 0.000 0.992 51 V HN 0.912 nan 8.190 nan 0.000 0.426 52 V N 4.241 124.030 119.914 -0.209 0.000 2.350 52 V HA 0.386 4.612 4.120 0.178 0.000 0.285 52 V C -0.881 175.122 176.094 -0.152 0.000 1.014 52 V CA -0.780 61.458 62.300 -0.104 0.000 0.831 52 V CB 1.372 33.145 31.823 -0.083 0.000 1.000 52 V HN 0.894 nan 8.190 nan 0.000 0.433 53 W N 5.135 126.428 121.300 -0.012 0.000 2.388 53 W HA 0.539 5.205 4.660 0.010 0.000 0.308 53 W C 0.279 176.803 176.519 0.008 0.000 1.263 53 W CA -0.460 56.886 57.345 0.001 0.000 1.286 53 W CB 1.115 30.579 29.460 0.008 0.000 1.294 53 W HN 0.531 nan 8.180 nan 0.000 0.493 54 V N 3.249 123.269 119.914 0.177 0.000 2.713 54 V HA 0.519 4.746 4.120 0.178 0.000 0.307 54 V C -1.475 174.733 176.094 0.191 0.000 1.052 54 V CA -2.325 60.063 62.300 0.148 0.000 0.967 54 V CB 1.587 33.457 31.823 0.079 0.000 1.019 54 V HN 0.302 nan 8.190 nan 0.000 0.459 55 P HA 0.045 nan 4.420 nan 0.000 0.210 55 P C 0.769 178.205 177.300 0.226 0.000 1.191 55 P CA 1.618 64.819 63.100 0.169 0.000 0.917 55 P CB -0.065 31.707 31.700 0.121 0.000 0.778 56 G N -1.812 107.125 108.800 0.229 0.000 2.488 56 G HA2 0.429 4.496 3.960 0.178 0.000 0.318 56 G HA3 0.429 4.496 3.960 0.178 0.000 0.318 56 G C 0.987 176.016 174.900 0.214 0.000 1.188 56 G CA 0.149 45.425 45.100 0.294 0.000 0.944 56 G HN 0.224 nan 8.290 nan 0.000 0.495 57 A N -0.607 122.325 122.820 0.187 0.000 2.066 57 A HA 0.012 4.439 4.320 0.178 0.000 0.218 57 A C 1.866 179.522 177.584 0.120 0.000 1.157 57 A CA 1.171 53.266 52.037 0.096 0.000 0.670 57 A CB -0.561 18.459 19.000 0.033 0.000 0.804 57 A HN 0.730 nan 8.150 nan 0.000 0.453 58 Y N 1.492 121.818 120.300 0.044 0.000 2.333 58 Y HA -0.165 4.489 4.550 0.174 0.000 0.290 58 Y C 1.893 177.814 175.900 0.035 0.000 1.144 58 Y CA 1.823 59.943 58.100 0.033 0.000 1.228 58 Y CB 0.152 38.644 38.460 0.053 0.000 0.985 58 Y HN 0.429 nan 8.280 nan 0.000 0.542 59 E N -0.182 120.046 120.200 0.046 0.000 2.318 59 E HA -0.080 4.377 4.350 0.178 0.000 0.193 59 E C 2.345 178.909 176.600 -0.060 0.000 0.998 59 E CA 0.413 56.795 56.400 -0.029 0.000 0.859 59 E CB -0.544 29.191 29.700 0.058 0.000 0.812 59 E HN 0.505 nan 8.360 nan 0.000 0.492 60 L N 1.090 122.287 121.223 -0.044 0.000 2.054 60 L HA -0.232 4.215 4.340 0.178 0.000 0.220 60 L C -0.448 176.379 176.870 -0.070 0.000 1.081 60 L CA 2.059 56.864 54.840 -0.059 0.000 0.780 60 L CB -1.975 40.048 42.059 -0.061 0.000 0.893 60 L HN 0.149 nan 8.230 nan 0.000 0.438 61 P HA -0.222 nan 4.420 nan 0.000 0.208 61 P C 1.998 179.255 177.300 -0.072 0.000 1.195 61 P CA 1.260 64.312 63.100 -0.081 0.000 0.927 61 P CB -0.048 31.581 31.700 -0.119 0.000 0.778 62 L N -1.001 120.168 121.223 -0.090 0.000 2.030 62 L HA -0.338 4.108 4.340 0.178 0.000 0.222 62 L C 2.224 179.072 176.870 -0.036 0.000 1.082 62 L CA 2.498 57.303 54.840 -0.058 0.000 0.785 62 L CB -1.125 40.899 42.059 -0.058 0.000 0.895 62 L HN -0.017 nan 8.230 nan 0.000 0.439 63 A N -0.677 122.120 122.820 -0.038 0.000 1.877 63 A HA -0.270 4.157 4.320 0.178 0.000 0.216 63 A C 2.311 179.870 177.584 -0.042 0.000 1.186 63 A CA 2.625 54.643 52.037 -0.032 0.000 0.620 63 A CB -1.080 17.899 19.000 -0.034 0.000 0.822 63 A HN 0.630 nan 8.150 nan 0.000 0.443 64 T N -1.949 112.572 114.554 -0.055 0.000 2.867 64 T HA -0.147 4.309 4.350 0.178 0.000 0.268 64 T C 1.724 176.407 174.700 -0.027 0.000 1.057 64 T CA 1.611 63.676 62.100 -0.058 0.000 1.136 64 T CB -0.332 68.498 68.868 -0.062 0.000 0.874 64 T HN 0.625 nan 8.240 nan 0.000 0.466 65 E N 1.370 121.556 120.200 -0.022 0.000 2.033 65 E HA -0.164 4.292 4.350 0.178 0.000 0.199 65 E C 2.520 179.126 176.600 0.008 0.000 1.011 65 E CA 1.318 57.713 56.400 -0.008 0.000 0.815 65 E CB -0.664 29.027 29.700 -0.015 0.000 0.755 65 E HN 0.637 nan 8.360 nan 0.000 0.451 66 A N 1.380 124.205 122.820 0.008 0.000 1.884 66 A HA -0.249 4.178 4.320 0.178 0.000 0.219 66 A C 2.303 179.922 177.584 0.059 0.000 1.197 66 A CA 1.998 54.052 52.037 0.028 0.000 0.637 66 A CB -1.046 17.968 19.000 0.024 0.000 0.827 66 A HN 0.387 nan 8.150 nan 0.000 0.450 67 L N -1.259 119.997 121.223 0.056 0.000 2.042 67 L HA -0.227 4.220 4.340 0.178 0.000 0.210 67 L C 3.110 180.092 176.870 0.187 0.000 1.076 67 L CA 1.286 56.203 54.840 0.129 0.000 0.749 67 L CB -0.725 41.302 42.059 -0.054 0.000 0.893 67 L HN 0.499 nan 8.230 nan 0.000 0.432 68 A N -0.224 122.651 122.820 0.092 0.000 1.872 68 A HA -0.136 4.291 4.320 0.178 0.000 0.214 68 A C 2.305 179.929 177.584 0.066 0.000 1.187 68 A CA 1.096 53.184 52.037 0.084 0.000 0.614 68 A CB -0.239 18.785 19.000 0.041 0.000 0.826 68 A HN 0.197 nan 8.150 nan 0.000 0.442 69 K N 0.371 120.799 120.400 0.047 0.000 2.152 69 K HA -0.129 4.297 4.320 0.178 0.000 0.206 69 K C 2.251 178.870 176.600 0.033 0.000 1.048 69 K CA 1.353 57.659 56.287 0.032 0.000 0.933 69 K CB -0.670 31.844 32.500 0.023 0.000 0.721 69 K HN 0.521 nan 8.250 nan 0.000 0.447 70 S N 0.061 115.793 115.700 0.053 0.000 2.420 70 S HA -0.159 4.418 4.470 0.178 0.000 0.237 70 S C 1.651 176.248 174.600 -0.004 0.000 1.023 70 S CA 2.027 60.249 58.200 0.036 0.000 0.991 70 S CB -0.399 62.850 63.200 0.083 0.000 0.792 70 S HN 0.553 nan 8.310 nan 0.000 0.488 71 G N -0.011 108.796 108.800 0.012 0.000 2.220 71 G HA2 -0.399 3.667 3.960 0.178 0.000 0.269 71 G HA3 -0.399 3.667 3.960 0.178 0.000 0.269 71 G C 1.042 175.889 174.900 -0.088 0.000 0.977 71 G CA 1.221 46.310 45.100 -0.018 0.000 0.634 71 G HN 1.145 nan 8.290 nan 0.000 0.539 72 K N -1.057 119.222 120.400 -0.201 0.000 2.283 72 K HA 0.370 4.796 4.320 0.178 0.000 0.202 72 K C 0.811 177.038 176.600 -0.622 0.000 1.048 72 K CA 1.551 57.545 56.287 -0.488 0.000 0.948 72 K CB -0.303 31.753 32.500 -0.739 0.000 0.742 72 K HN 0.747 nan 8.250 nan 0.000 0.458 73 Y N -0.536 119.760 120.300 -0.008 0.000 2.485 73 Y HA 0.328 4.989 4.550 0.185 0.000 0.345 73 Y C 0.651 176.545 175.900 -0.009 0.000 0.998 73 Y CA -1.499 56.595 58.100 -0.009 0.000 1.059 73 Y CB 2.186 40.639 38.460 -0.013 0.000 1.234 73 Y HN 0.028 nan 8.280 nan 0.000 0.461 74 D N 1.152 121.639 120.400 0.145 0.000 2.348 74 D HA 0.302 5.049 4.640 0.178 0.000 0.211 74 D C 0.017 176.357 176.300 0.065 0.000 0.998 74 D CA 0.749 54.794 54.000 0.076 0.000 0.873 74 D CB 0.549 41.379 40.800 0.050 0.000 0.925 74 D HN 0.533 nan 8.370 nan 0.000 0.524 75 A N -0.033 122.834 122.820 0.079 0.000 2.581 75 A HA 0.442 4.868 4.320 0.178 0.000 0.294 75 A C -1.538 176.045 177.584 -0.002 0.000 1.035 75 A CA -0.618 51.439 52.037 0.033 0.000 0.684 75 A CB 1.178 20.189 19.000 0.017 0.000 1.282 75 A HN -0.106 nan 8.150 nan 0.000 0.417 76 V N 1.416 121.311 119.914 -0.032 0.000 2.448 76 V HA 0.542 4.769 4.120 0.178 0.000 0.295 76 V C -0.244 175.804 176.094 -0.076 0.000 1.025 76 V CA -0.655 61.593 62.300 -0.088 0.000 0.859 76 V CB 1.629 33.393 31.823 -0.098 0.000 0.988 76 V HN 0.778 nan 8.190 nan 0.000 0.431 77 V N 4.040 123.892 119.914 -0.102 0.000 2.383 77 V HA 0.675 4.902 4.120 0.178 0.000 0.275 77 V C 0.554 176.569 176.094 -0.132 0.000 1.036 77 V CA -0.383 61.858 62.300 -0.099 0.000 0.889 77 V CB 1.478 33.242 31.823 -0.099 0.000 0.985 77 V HN 0.981 nan 8.190 nan 0.000 0.459 78 A N 6.486 129.231 122.820 -0.125 0.000 2.253 78 A HA 0.786 5.212 4.320 0.178 0.000 0.316 78 A C -0.950 176.507 177.584 -0.211 0.000 1.327 78 A CA -0.377 51.565 52.037 -0.158 0.000 0.917 78 A CB 0.275 19.200 19.000 -0.125 0.000 1.162 78 A HN 0.610 nan 8.150 nan 0.000 0.535 79 L N 2.379 123.475 121.223 -0.212 0.000 2.313 79 L HA 0.868 5.314 4.340 0.178 0.000 0.283 79 L C 0.571 177.329 176.870 -0.186 0.000 1.013 79 L CA 0.212 54.926 54.840 -0.210 0.000 0.816 79 L CB 1.522 43.457 42.059 -0.207 0.000 1.236 79 L HN 0.958 nan 8.230 nan 0.000 0.419 80 G N 1.061 109.755 108.800 -0.176 0.000 2.466 80 G HA2 0.532 4.599 3.960 0.178 0.000 0.291 80 G HA3 0.532 4.599 3.960 0.178 0.000 0.291 80 G C -1.593 173.241 174.900 -0.109 0.000 1.460 80 G CA -0.439 44.591 45.100 -0.116 0.000 0.791 80 G HN 0.357 nan 8.290 nan 0.000 0.505 81 T N -0.200 114.314 114.554 -0.067 0.000 2.861 81 T HA 0.612 5.069 4.350 0.178 0.000 0.287 81 T C -0.892 173.766 174.700 -0.069 0.000 1.003 81 T CA -0.335 61.733 62.100 -0.054 0.000 0.977 81 T CB 1.800 70.655 68.868 -0.021 0.000 0.996 81 T HN 0.679 nan 8.240 nan 0.000 0.448 82 V N 5.048 124.950 119.914 -0.019 0.000 2.398 82 V HA 0.467 4.694 4.120 0.178 0.000 0.282 82 V C -0.351 175.857 176.094 0.189 0.000 1.014 82 V CA -0.731 61.581 62.300 0.019 0.000 0.838 82 V CB 1.038 32.840 31.823 -0.036 0.000 1.018 82 V HN 0.779 nan 8.190 nan 0.000 0.432 83 I N 3.895 124.534 120.570 0.115 0.000 2.385 83 I HA 0.477 4.753 4.170 0.178 0.000 0.294 83 I C 0.713 176.901 176.117 0.118 0.000 0.988 83 I CA -0.592 60.767 61.300 0.098 0.000 1.265 83 I CB 1.335 39.335 38.000 0.000 0.000 1.388 83 I HN 0.561 nan 8.210 nan 0.000 0.480 84 R N 4.065 124.469 120.500 -0.160 0.000 2.489 84 R HA 0.316 4.763 4.340 0.178 0.000 0.287 84 R C 0.185 176.404 176.300 -0.134 0.000 1.053 84 R CA 0.171 56.024 56.100 -0.412 0.000 1.036 84 R CB 0.605 30.351 30.300 -0.923 0.000 0.966 84 R HN 0.883 nan 8.270 nan 0.000 0.432 85 G N 1.461 110.250 108.800 -0.018 0.000 2.990 85 G HA2 0.313 4.380 3.960 0.178 0.000 0.208 85 G HA3 0.313 4.380 3.960 0.178 0.000 0.208 85 G C 0.588 175.488 174.900 -0.001 0.000 1.334 85 G CA -0.283 44.824 45.100 0.012 0.000 1.024 85 G HN 0.676 nan 8.290 nan 0.000 0.574 86 G N -1.132 107.679 108.800 0.018 0.000 2.484 86 G HA2 0.253 4.319 3.960 0.178 0.000 0.218 86 G HA3 0.253 4.319 3.960 0.178 0.000 0.218 86 G C 0.978 175.897 174.900 0.032 0.000 1.130 86 G CA 1.733 46.841 45.100 0.013 0.000 0.784 86 G HN 0.962 nan 8.290 nan 0.000 0.543 87 T N -3.805 110.789 114.554 0.068 0.000 2.938 87 T HA 0.631 5.088 4.350 0.178 0.000 0.285 87 T C 1.013 175.794 174.700 0.135 0.000 1.028 87 T CA 0.072 62.231 62.100 0.099 0.000 1.005 87 T CB 1.944 70.882 68.868 0.118 0.000 1.157 87 T HN 0.203 nan 8.240 nan 0.000 0.550 88 A N -0.535 122.373 122.820 0.146 0.000 2.291 88 A HA 0.104 4.531 4.320 0.178 0.000 0.220 88 A C 1.793 179.463 177.584 0.143 0.000 1.262 88 A CA 0.205 52.309 52.037 0.111 0.000 0.867 88 A CB -1.447 17.587 19.000 0.057 0.000 0.888 88 A HN 1.044 nan 8.150 nan 0.000 0.487 89 H N -0.695 118.471 119.070 0.160 0.000 2.352 89 H HA -0.235 4.425 4.556 0.174 0.000 0.299 89 H C 1.753 177.154 175.328 0.122 0.000 1.097 89 H CA 2.199 58.355 56.048 0.180 0.000 1.311 89 H CB -0.260 29.584 29.762 0.136 0.000 1.377 89 H HN 0.609 nan 8.280 nan 0.000 0.504 90 F N 1.932 121.892 119.950 0.017 0.000 2.085 90 F HA -0.296 4.338 4.527 0.179 0.000 0.299 90 F C 2.455 178.163 175.800 -0.154 0.000 1.096 90 F CA 2.302 60.264 58.000 -0.063 0.000 1.227 90 F CB -0.337 38.645 39.000 -0.030 0.000 0.983 90 F HN 0.175 nan 8.300 nan 0.000 0.482 91 E N -0.614 119.436 120.200 -0.250 0.000 2.077 91 E HA -0.221 4.236 4.350 0.178 0.000 0.193 91 E C 1.941 178.222 176.600 -0.531 0.000 0.989 91 E CA 2.085 58.195 56.400 -0.483 0.000 0.800 91 E CB -0.481 28.852 29.700 -0.611 0.000 0.746 91 E HN 0.642 nan 8.360 nan 0.000 0.452 92 Y N -1.189 118.993 120.300 -0.196 0.000 2.365 92 Y HA -0.010 4.646 4.550 0.175 0.000 0.293 92 Y C 2.100 177.892 175.900 -0.180 0.000 1.119 92 Y CA 0.388 58.388 58.100 -0.166 0.000 1.203 92 Y CB -0.458 37.909 38.460 -0.155 0.000 1.026 92 Y HN -0.079 nan 8.280 nan 0.000 0.549 93 V N 0.122 119.917 119.914 -0.198 0.000 2.223 93 V HA -0.312 3.915 4.120 0.178 0.000 0.244 93 V C 2.568 178.621 176.094 -0.070 0.000 1.045 93 V CA 2.013 64.239 62.300 -0.123 0.000 1.000 93 V CB -1.426 30.252 31.823 -0.242 0.000 0.635 93 V HN 0.396 nan 8.190 nan 0.000 0.445 94 A N 0.298 122.953 122.820 -0.274 0.000 2.024 94 A HA -0.096 4.331 4.320 0.178 0.000 0.220 94 A C 2.288 179.808 177.584 -0.107 0.000 1.164 94 A CA 2.044 53.943 52.037 -0.231 0.000 0.643 94 A CB -1.130 17.555 19.000 -0.525 0.000 0.806 94 A HN 0.578 nan 8.150 nan 0.000 0.451 95 G N -0.565 108.161 108.800 -0.123 0.000 2.454 95 G HA2 0.110 4.177 3.960 0.178 0.000 0.214 95 G HA3 0.110 4.177 3.960 0.178 0.000 0.214 95 G C 1.530 176.444 174.900 0.023 0.000 1.217 95 G CA 0.926 45.996 45.100 -0.049 0.000 0.799 95 G HN 0.728 nan 8.290 nan 0.000 0.538 96 G N 0.594 109.452 108.800 0.097 0.000 2.527 96 G HA2 0.137 4.204 3.960 0.178 0.000 0.219 96 G HA3 0.137 4.204 3.960 0.178 0.000 0.219 96 G C 1.644 176.568 174.900 0.040 0.000 1.117 96 G CA 1.531 46.703 45.100 0.121 0.000 0.759 96 G HN 0.689 nan 8.290 nan 0.000 0.556 97 A N 0.231 123.089 122.820 0.063 0.000 1.920 97 A HA 0.244 4.670 4.320 0.178 0.000 0.209 97 A C 2.531 180.197 177.584 0.137 0.000 1.229 97 A CA 1.569 53.645 52.037 0.065 0.000 0.671 97 A CB -0.650 18.401 19.000 0.085 0.000 0.886 97 A HN 0.379 nan 8.150 nan 0.000 0.461 98 S N 0.607 116.396 115.700 0.148 0.000 2.359 98 S HA -0.225 4.351 4.470 0.178 0.000 0.224 98 S C 1.739 176.304 174.600 -0.058 0.000 1.035 98 S CA 2.061 60.273 58.200 0.020 0.000 1.018 98 S CB -0.640 62.425 63.200 -0.224 0.000 0.876 98 S HN 0.700 nan 8.310 nan 0.000 0.448 99 N N 0.382 119.057 118.700 -0.041 0.000 2.207 99 N HA 0.088 4.935 4.740 0.178 0.000 0.182 99 N C 2.057 177.551 175.510 -0.026 0.000 1.020 99 N CA 0.746 53.770 53.050 -0.043 0.000 0.858 99 N CB -0.602 37.868 38.487 -0.029 0.000 0.991 99 N HN 0.490 nan 8.380 nan 0.000 0.427 100 G N 1.773 110.561 108.800 -0.021 0.000 2.514 100 G HA2 -0.247 3.820 3.960 0.178 0.000 0.217 100 G HA3 -0.247 3.820 3.960 0.178 0.000 0.217 100 G C 1.435 176.323 174.900 -0.019 0.000 1.198 100 G CA 0.688 45.766 45.100 -0.037 0.000 0.780 100 G HN 0.125 nan 8.290 nan 0.000 0.565 101 L N 0.710 121.940 121.223 0.012 0.000 2.012 101 L HA -0.110 4.337 4.340 0.178 0.000 0.210 101 L C 3.470 180.352 176.870 0.020 0.000 1.073 101 L CA 1.174 56.034 54.840 0.035 0.000 0.748 101 L CB -0.499 41.631 42.059 0.119 0.000 0.891 101 L HN 0.329 nan 8.230 nan 0.000 0.431 102 A N -1.015 121.805 122.820 0.001 0.000 1.940 102 A HA -0.251 4.175 4.320 0.178 0.000 0.219 102 A C 2.538 180.110 177.584 -0.019 0.000 1.176 102 A CA 2.154 54.177 52.037 -0.024 0.000 0.631 102 A CB -0.703 18.257 19.000 -0.066 0.000 0.814 102 A HN 0.392 nan 8.150 nan 0.000 0.446 103 S N -0.693 114.995 115.700 -0.020 0.000 2.348 103 S HA -0.137 4.440 4.470 0.178 0.000 0.221 103 S C 1.943 176.536 174.600 -0.012 0.000 1.033 103 S CA 1.610 59.799 58.200 -0.017 0.000 1.010 103 S CB -0.591 62.598 63.200 -0.019 0.000 0.891 103 S HN 0.317 nan 8.310 nan 0.000 0.442 104 V N 2.455 122.362 119.914 -0.011 0.000 2.278 104 V HA -0.277 3.949 4.120 0.178 0.000 0.251 104 V C 2.850 178.943 176.094 -0.002 0.000 1.062 104 V CA 2.129 64.425 62.300 -0.007 0.000 1.038 104 V CB -1.457 30.360 31.823 -0.010 0.000 0.646 104 V HN 0.641 nan 8.190 nan 0.000 0.447 105 A N -0.829 121.991 122.820 -0.000 0.000 1.908 105 A HA -0.347 4.080 4.320 0.178 0.000 0.218 105 A C 2.269 179.853 177.584 -0.000 0.000 1.181 105 A CA 2.339 54.377 52.037 0.003 0.000 0.627 105 A CB -0.621 18.382 19.000 0.005 0.000 0.818 105 A HN 0.663 nan 8.150 nan 0.000 0.445 106 Q N -0.693 119.104 119.800 -0.005 0.000 2.124 106 Q HA -0.220 4.226 4.340 0.178 0.000 0.202 106 Q C 1.045 177.043 176.000 -0.004 0.000 0.977 106 Q CA 1.871 57.670 55.803 -0.006 0.000 0.850 106 Q CB -0.117 28.614 28.738 -0.011 0.000 0.901 106 Q HN 0.630 nan 8.270 nan 0.000 0.429 107 D N -0.186 120.212 120.400 -0.003 0.000 2.162 107 D HA -0.091 4.655 4.640 0.178 0.000 0.205 107 D C 1.999 178.299 176.300 0.001 0.000 0.964 107 D CA 1.510 55.509 54.000 -0.002 0.000 0.847 107 D CB -0.245 40.553 40.800 -0.003 0.000 0.988 107 D HN 0.340 nan 8.370 nan 0.000 0.480 108 S N -0.520 115.182 115.700 0.004 0.000 2.527 108 S HA 0.172 4.748 4.470 0.178 0.000 0.222 108 S C 1.916 176.521 174.600 0.009 0.000 0.985 108 S CA 0.952 59.157 58.200 0.008 0.000 0.921 108 S CB -0.038 63.170 63.200 0.013 0.000 0.772 108 S HN 0.322 nan 8.310 nan 0.000 0.529 109 G N 0.557 109.361 108.800 0.006 0.000 2.196 109 G HA2 -0.281 3.786 3.960 0.178 0.000 0.268 109 G HA3 -0.281 3.786 3.960 0.178 0.000 0.268 109 G C 0.159 175.066 174.900 0.010 0.000 0.975 109 G CA 0.428 45.532 45.100 0.006 0.000 0.648 109 G HN 0.802 nan 8.290 nan 0.000 0.538 110 V N 2.087 122.010 119.914 0.015 0.000 2.555 110 V HA 0.392 4.619 4.120 0.178 0.000 0.286 110 V C -1.459 174.644 176.094 0.016 0.000 1.044 110 V CA -1.345 60.968 62.300 0.021 0.000 1.026 110 V CB 1.266 33.108 31.823 0.032 0.000 0.981 110 V HN 0.112 nan 8.190 nan 0.000 0.480 111 P HA 0.211 nan 4.420 nan 0.000 0.271 111 P C -0.829 176.477 177.300 0.010 0.000 1.220 111 P CA 0.044 63.151 63.100 0.012 0.000 0.768 111 P CB 0.614 32.321 31.700 0.011 0.000 0.848 112 V N 3.017 122.939 119.914 0.014 0.000 2.487 112 V HA 0.614 4.841 4.120 0.178 0.000 0.298 112 V C 0.196 176.312 176.094 0.036 0.000 1.028 112 V CA -0.914 61.395 62.300 0.015 0.000 0.860 112 V CB 1.597 33.432 31.823 0.020 0.000 0.991 112 V HN 0.599 nan 8.190 nan 0.000 0.427 113 A N 4.332 127.165 122.820 0.023 0.000 2.274 113 A HA 0.669 5.096 4.320 0.178 0.000 0.309 113 A C -0.678 176.947 177.584 0.067 0.000 1.226 113 A CA -0.303 51.758 52.037 0.040 0.000 0.853 113 A CB 0.147 19.147 19.000 0.000 0.000 1.146 113 A HN 0.790 nan 8.150 nan 0.000 0.518 114 F N 3.730 123.658 119.950 -0.036 0.000 2.567 114 F HA 0.465 5.101 4.527 0.182 0.000 0.352 114 F C 1.068 176.848 175.800 -0.034 0.000 1.229 114 F CA -0.306 57.672 58.000 -0.037 0.000 1.228 114 F CB 0.293 39.274 39.000 -0.032 0.000 1.568 114 F HN 0.514 nan 8.300 nan 0.000 0.634 115 G N 4.918 113.524 108.800 -0.323 0.000 4.198 115 G HA2 0.444 4.510 3.960 0.178 0.000 0.282 115 G HA3 0.444 4.510 3.960 0.178 0.000 0.282 115 G C -1.127 173.512 174.900 -0.436 0.000 1.262 115 G CA -0.287 44.642 45.100 -0.286 0.000 1.473 115 G HN 0.335 nan 8.290 nan 0.000 0.624 116 V N 1.717 121.151 119.914 -0.800 0.000 2.378 116 V HA 0.377 4.604 4.120 0.178 0.000 0.288 116 V C 0.345 176.242 176.094 -0.329 0.000 1.016 116 V CA -0.968 60.949 62.300 -0.639 0.000 0.840 116 V CB 1.479 32.758 31.823 -0.907 0.000 0.994 116 V HN 0.292 nan 8.190 nan 0.000 0.431 117 L N 4.617 125.751 121.223 -0.148 0.000 2.416 117 L HA 0.445 4.892 4.340 0.178 0.000 0.272 117 L C 0.507 177.397 176.870 0.033 0.000 1.161 117 L CA 0.185 55.009 54.840 -0.027 0.000 0.845 117 L CB 1.109 43.162 42.059 -0.010 0.000 1.119 117 L HN 0.836 nan 8.230 nan 0.000 0.464 118 T N -1.573 113.049 114.554 0.114 0.000 3.209 118 T HA 0.344 4.800 4.350 0.178 0.000 0.366 118 T C -0.064 174.786 174.700 0.249 0.000 1.293 118 T CA -0.832 61.404 62.100 0.227 0.000 1.417 118 T CB 0.592 69.597 68.868 0.227 0.000 1.013 118 T HN 0.673 nan 8.240 nan 0.000 0.572 119 T N -0.834 113.829 114.554 0.181 0.000 2.922 119 T HA 0.579 5.036 4.350 0.178 0.000 0.281 119 T C 0.564 175.225 174.700 -0.064 0.000 1.005 119 T CA -0.821 61.313 62.100 0.056 0.000 0.982 119 T CB 1.831 70.717 68.868 0.030 0.000 1.158 119 T HN 0.129 nan 8.240 nan 0.000 0.566 120 E N 0.252 120.390 120.200 -0.103 0.000 2.307 120 E HA 0.178 4.634 4.350 0.178 0.000 0.195 120 E C 0.825 177.353 176.600 -0.120 0.000 0.975 120 E CA 0.377 56.671 56.400 -0.176 0.000 0.878 120 E CB 0.356 29.974 29.700 -0.138 0.000 0.845 120 E HN 0.772 nan 8.360 nan 0.000 0.488 121 S N -0.725 114.935 115.700 -0.067 0.000 2.618 121 S HA 0.381 4.958 4.470 0.178 0.000 0.277 121 S C 0.718 175.302 174.600 -0.026 0.000 1.138 121 S CA -0.702 57.470 58.200 -0.047 0.000 0.844 121 S CB 0.974 64.151 63.200 -0.039 0.000 1.127 121 S HN -0.149 nan 8.310 nan 0.000 0.474 122 I N 1.198 121.752 120.570 -0.026 0.000 2.286 122 I HA -0.047 4.230 4.170 0.178 0.000 0.248 122 I C 2.647 178.764 176.117 -0.000 0.000 1.115 122 I CA 1.725 63.015 61.300 -0.017 0.000 1.392 122 I CB -0.882 37.093 38.000 -0.042 0.000 1.065 122 I HN 0.958 nan 8.210 nan 0.000 0.418 123 E N 1.224 121.420 120.200 -0.007 0.000 2.049 123 E HA -0.298 4.159 4.350 0.178 0.000 0.198 123 E C 2.152 178.759 176.600 0.012 0.000 1.007 123 E CA 1.928 58.330 56.400 0.003 0.000 0.809 123 E CB -0.301 29.396 29.700 -0.005 0.000 0.749 123 E HN 0.575 nan 8.360 nan 0.000 0.450 124 Q N -0.428 119.375 119.800 0.006 0.000 2.119 124 Q HA -0.093 4.353 4.340 0.178 0.000 0.201 124 Q C 2.270 178.283 176.000 0.022 0.000 0.972 124 Q CA 1.343 57.153 55.803 0.011 0.000 0.847 124 Q CB -0.239 28.501 28.738 0.003 0.000 0.903 124 Q HN 0.451 nan 8.270 nan 0.000 0.433 125 A N 1.287 124.123 122.820 0.026 0.000 1.877 125 A HA -0.184 4.243 4.320 0.178 0.000 0.216 125 A C 2.016 179.630 177.584 0.049 0.000 1.186 125 A CA 1.210 53.269 52.037 0.037 0.000 0.620 125 A CB -0.595 18.430 19.000 0.042 0.000 0.822 125 A HN 0.289 nan 8.150 nan 0.000 0.443 126 I N -0.005 120.602 120.570 0.062 0.000 2.335 126 I HA -0.233 4.043 4.170 0.178 0.000 0.251 126 I C 2.162 178.309 176.117 0.049 0.000 1.129 126 I CA 1.559 62.905 61.300 0.078 0.000 1.402 126 I CB -1.585 36.469 38.000 0.090 0.000 1.069 126 I HN 0.477 nan 8.210 nan 0.000 0.424 127 E N 0.807 121.028 120.200 0.036 0.000 2.204 127 E HA -0.161 4.296 4.350 0.178 0.000 0.194 127 E C 1.972 178.585 176.600 0.022 0.000 0.989 127 E CA 0.842 57.257 56.400 0.026 0.000 0.824 127 E CB 0.012 29.724 29.700 0.020 0.000 0.756 127 E HN 0.482 nan 8.360 nan 0.000 0.477 128 R N -0.517 119.996 120.500 0.022 0.000 2.362 128 R HA 0.223 4.669 4.340 0.178 0.000 0.227 128 R C 0.861 177.167 176.300 0.010 0.000 0.905 128 R CA 0.240 56.349 56.100 0.016 0.000 1.067 128 R CB 0.827 31.137 30.300 0.017 0.000 1.078 128 R HN -0.072 nan 8.270 nan 0.000 0.516 129 A N 0.626 123.456 122.820 0.017 0.000 2.684 129 A HA 0.445 4.872 4.320 0.178 0.000 0.288 129 A C 0.750 178.337 177.584 0.004 0.000 1.337 129 A CA 0.211 52.254 52.037 0.010 0.000 0.946 129 A CB 0.054 19.069 19.000 0.026 0.000 1.093 129 A HN 0.297 nan 8.150 nan 0.000 0.543 130 G N -0.661 108.142 108.800 0.004 0.000 2.245 130 G HA2 -0.013 4.053 3.960 0.178 0.000 0.130 130 G HA3 -0.013 4.053 3.960 0.178 0.000 0.130 130 G C 0.236 175.139 174.900 0.006 0.000 1.040 130 G CA 0.570 45.670 45.100 0.000 0.000 0.713 130 G HN 1.360 nan 8.290 nan 0.000 0.488 131 T N -3.183 111.378 114.554 0.011 0.000 2.442 131 T HA 0.503 4.959 4.350 0.178 0.000 0.196 131 T C 1.579 176.285 174.700 0.011 0.000 0.744 131 T CA 0.662 62.770 62.100 0.013 0.000 1.320 131 T CB 0.387 69.266 68.868 0.019 0.000 1.899 131 T HN 0.062 nan 8.240 nan 0.000 0.464 132 K N 1.434 121.841 120.400 0.012 0.000 2.059 132 K HA -0.032 4.395 4.320 0.178 0.000 0.212 132 K C 1.812 178.417 176.600 0.009 0.000 1.050 132 K CA 1.763 58.056 56.287 0.010 0.000 0.927 132 K CB -0.579 31.927 32.500 0.011 0.000 0.714 132 K HN 0.593 nan 8.250 nan 0.000 0.447 133 A N 1.123 123.950 122.820 0.011 0.000 2.797 133 A HA 0.419 4.846 4.320 0.178 0.000 0.287 133 A C 0.697 178.286 177.584 0.009 0.000 1.369 133 A CA 0.319 52.362 52.037 0.011 0.000 0.968 133 A CB -0.711 18.297 19.000 0.013 0.000 1.069 133 A HN 0.429 nan 8.150 nan 0.000 0.571 134 G N 0.449 109.253 108.800 0.007 0.000 2.569 134 G HA2 -0.260 3.807 3.960 0.178 0.000 0.259 134 G HA3 -0.260 3.807 3.960 0.178 0.000 0.259 134 G C -0.195 174.706 174.900 0.002 0.000 1.263 134 G CA 0.069 45.172 45.100 0.004 0.000 0.928 134 G HN 0.846 nan 8.290 nan 0.000 0.572 135 N N 0.412 119.110 118.700 -0.003 0.000 2.617 135 N HA 0.268 5.115 4.740 0.178 0.000 0.263 135 N C 1.087 176.588 175.510 -0.014 0.000 1.074 135 N CA -0.493 52.552 53.050 -0.009 0.000 0.841 135 N CB 1.165 39.645 38.487 -0.012 0.000 1.221 135 N HN 0.555 nan 8.380 nan 0.000 0.529 136 K N 1.139 121.530 120.400 -0.016 0.000 2.281 136 K HA -0.085 4.342 4.320 0.178 0.000 0.203 136 K C 1.468 178.044 176.600 -0.041 0.000 1.046 136 K CA 1.069 57.342 56.287 -0.023 0.000 0.938 136 K CB 0.094 32.578 32.500 -0.027 0.000 0.737 136 K HN 0.616 nan 8.250 nan 0.000 0.458 137 G N 1.164 109.936 108.800 -0.046 0.000 2.484 137 G HA2 -0.265 3.802 3.960 0.178 0.000 0.215 137 G HA3 -0.265 3.802 3.960 0.178 0.000 0.215 137 G C 1.606 176.478 174.900 -0.048 0.000 1.219 137 G CA 1.035 46.100 45.100 -0.059 0.000 0.791 137 G HN 0.357 nan 8.290 nan 0.000 0.550 138 A N 0.509 123.308 122.820 -0.034 0.000 1.978 138 A HA -0.064 4.363 4.320 0.178 0.000 0.220 138 A C 2.177 179.749 177.584 -0.020 0.000 1.170 138 A CA 2.140 54.161 52.037 -0.026 0.000 0.636 138 A CB -0.457 18.532 19.000 -0.019 0.000 0.810 138 A HN 0.554 nan 8.150 nan 0.000 0.448 139 E N -0.141 120.049 120.200 -0.017 0.000 2.072 139 E HA -0.081 4.376 4.350 0.178 0.000 0.191 139 E C 2.097 178.692 176.600 -0.009 0.000 0.985 139 E CA 0.951 57.346 56.400 -0.009 0.000 0.801 139 E CB -0.254 29.445 29.700 -0.002 0.000 0.750 139 E HN 0.524 nan 8.360 nan 0.000 0.452 140 A N 1.268 124.077 122.820 -0.019 0.000 1.930 140 A HA -0.036 4.391 4.320 0.178 0.000 0.217 140 A C 2.403 179.972 177.584 -0.024 0.000 1.175 140 A CA 1.604 53.629 52.037 -0.020 0.000 0.627 140 A CB -0.723 18.248 19.000 -0.048 0.000 0.815 140 A HN 0.415 nan 8.150 nan 0.000 0.443 141 A N -0.479 122.321 122.820 -0.033 0.000 1.883 141 A HA -0.065 4.362 4.320 0.178 0.000 0.217 141 A C 2.036 179.609 177.584 -0.018 0.000 1.186 141 A CA 1.813 53.831 52.037 -0.032 0.000 0.624 141 A CB -0.576 18.403 19.000 -0.035 0.000 0.822 141 A HN 0.395 nan 8.150 nan 0.000 0.444 142 L N 0.363 121.578 121.223 -0.013 0.000 2.017 142 L HA -0.141 4.306 4.340 0.178 0.000 0.208 142 L C 3.039 179.908 176.870 -0.002 0.000 1.073 142 L CA 2.626 57.463 54.840 -0.006 0.000 0.745 142 L CB -1.378 40.678 42.059 -0.004 0.000 0.894 142 L HN 0.667 nan 8.230 nan 0.000 0.432 143 T N -3.428 111.126 114.554 0.001 0.000 2.881 143 T HA -0.158 4.299 4.350 0.178 0.000 0.270 143 T C 1.899 176.602 174.700 0.005 0.000 1.068 143 T CA 1.035 63.138 62.100 0.006 0.000 1.131 143 T CB -0.561 68.316 68.868 0.014 0.000 0.871 143 T HN 0.257 nan 8.240 nan 0.000 0.479 144 A N 2.310 125.130 122.820 0.000 0.000 1.835 144 A HA 0.091 4.518 4.320 0.178 0.000 0.215 144 A C 2.451 180.036 177.584 0.002 0.000 1.199 144 A CA 1.641 53.677 52.037 -0.001 0.000 0.615 144 A CB -1.089 17.904 19.000 -0.011 0.000 0.838 144 A HN 0.526 nan 8.150 nan 0.000 0.444 145 L N -0.865 120.358 121.223 -0.000 0.000 1.978 145 L HA -0.299 4.147 4.340 0.178 0.000 0.218 145 L C 2.738 179.610 176.870 0.004 0.000 1.075 145 L CA 2.231 57.072 54.840 0.003 0.000 0.767 145 L CB -0.801 41.259 42.059 0.001 0.000 0.890 145 L HN 0.630 nan 8.230 nan 0.000 0.434 146 E N -0.302 119.899 120.200 0.003 0.000 2.114 146 E HA -0.287 4.170 4.350 0.178 0.000 0.199 146 E C 2.341 178.944 176.600 0.004 0.000 1.008 146 E CA 1.496 57.898 56.400 0.004 0.000 0.810 146 E CB 0.046 29.748 29.700 0.003 0.000 0.739 146 E HN 0.302 nan 8.360 nan 0.000 0.456 147 M N 0.279 119.882 119.600 0.005 0.000 2.117 147 M HA -0.140 4.447 4.480 0.178 0.000 0.262 147 M C 2.311 178.615 176.300 0.007 0.000 1.065 147 M CA 1.180 56.484 55.300 0.006 0.000 1.114 147 M CB -0.746 31.858 32.600 0.007 0.000 1.361 147 M HN 0.255 nan 8.290 nan 0.000 0.408 148 I N 0.628 121.203 120.570 0.008 0.000 2.118 148 I HA -0.390 3.887 4.170 0.178 0.000 0.241 148 I C 1.994 178.115 176.117 0.007 0.000 1.070 148 I CA 1.405 62.711 61.300 0.010 0.000 1.327 148 I CB -0.643 37.364 38.000 0.012 0.000 1.034 148 I HN 0.327 nan 8.210 nan 0.000 0.405 149 N N 0.427 119.130 118.700 0.006 0.000 2.106 149 N HA -0.116 4.731 4.740 0.178 0.000 0.188 149 N C 1.880 177.392 175.510 0.003 0.000 1.029 149 N CA 1.097 54.149 53.050 0.004 0.000 0.848 149 N CB -0.718 37.771 38.487 0.004 0.000 1.007 149 N HN 0.136 nan 8.380 nan 0.000 0.423 150 V N 1.656 121.572 119.914 0.003 0.000 2.324 150 V HA -0.222 4.005 4.120 0.178 0.000 0.250 150 V C 2.335 178.430 176.094 0.002 0.000 1.060 150 V CA 1.379 63.680 62.300 0.003 0.000 1.042 150 V CB -0.589 31.236 31.823 0.003 0.000 0.650 150 V HN 0.248 nan 8.190 nan 0.000 0.450 151 L N -0.392 120.833 121.223 0.003 0.000 1.988 151 L HA -0.195 4.252 4.340 0.178 0.000 0.207 151 L C 2.605 179.476 176.870 0.003 0.000 1.071 151 L CA 2.099 56.941 54.840 0.003 0.000 0.744 151 L CB -0.705 41.357 42.059 0.005 0.000 0.893 151 L HN 0.265 nan 8.230 nan 0.000 0.433 152 K N 0.638 121.040 120.400 0.003 0.000 2.189 152 K HA -0.226 4.201 4.320 0.178 0.000 0.207 152 K C 1.371 177.972 176.600 0.002 0.000 1.046 152 K CA 1.500 57.788 56.287 0.003 0.000 0.928 152 K CB -0.111 32.391 32.500 0.003 0.000 0.720 152 K HN 0.330 nan 8.250 nan 0.000 0.458 153 A N 1.164 123.985 122.820 0.002 0.000 2.416 153 A HA 0.253 4.680 4.320 0.178 0.000 0.252 153 A C 0.108 177.693 177.584 0.001 0.000 1.353 153 A CA -0.100 51.938 52.037 0.001 0.000 0.996 153 A CB -0.738 18.263 19.000 0.001 0.000 0.961 153 A HN 0.370 nan 8.150 nan 0.000 0.523 154 I N 0.000 120.570 120.570 0.001 0.000 2.984 154 I HA 0.000 4.277 4.170 0.178 0.000 0.288 154 I CA 0.000 61.300 61.300 0.000 0.000 1.566 154 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 154 I HN 0.000 nan 8.210 nan 0.000 0.494