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 2r4y_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVIGSDKKG NGVALMTTLF ADNQETIGYF DATA SEQUENCE KRLGDVSQGM ANDKLRGVSI TLMYALQNFI DQLDNPDDLV CVVEKFAVNH DATA SEQUENCE ITRKISAAEF GKMNGPIKKV LASKNFGDKY ANAWAKLVAV VQAAL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.602 174.600 0.003 0.000 1.055 2 S CA 0.000 58.233 58.200 0.055 0.000 1.107 2 S CB 0.000 63.292 63.200 0.153 0.000 0.593 3 V N 1.359 121.225 119.914 -0.080 0.000 2.469 3 V HA -0.111 4.011 4.120 0.003 0.000 0.251 3 V C 1.758 177.671 176.094 -0.301 0.000 1.064 3 V CA 1.961 64.106 62.300 -0.258 0.000 1.066 3 V CB -1.163 30.411 31.823 -0.415 0.000 0.667 3 V HN 0.841 nan 8.190 nan 0.000 0.461 4 Y N 0.416 120.680 120.300 -0.060 0.000 2.242 4 Y HA -0.122 4.429 4.550 0.001 0.000 0.291 4 Y C 2.533 178.399 175.900 -0.056 0.000 1.137 4 Y CA 1.657 59.723 58.100 -0.056 0.000 1.181 4 Y CB -0.571 37.863 38.460 -0.043 0.000 0.989 4 Y HN 0.315 nan 8.280 nan 0.000 0.527 5 D N -0.201 120.257 120.400 0.096 0.000 2.149 5 D HA -0.093 4.548 4.640 0.003 0.000 0.201 5 D C 2.256 178.545 176.300 -0.018 0.000 0.972 5 D CA 1.241 55.261 54.000 0.033 0.000 0.835 5 D CB -0.358 40.459 40.800 0.027 0.000 0.966 5 D HN 0.346 nan 8.370 nan 0.000 0.476 6 A N 1.279 124.070 122.820 -0.049 0.000 1.898 6 A HA -0.032 4.289 4.320 0.003 0.000 0.216 6 A C 2.333 179.854 177.584 -0.105 0.000 1.181 6 A CA 1.985 53.972 52.037 -0.083 0.000 0.620 6 A CB -0.604 18.329 19.000 -0.112 0.000 0.819 6 A HN 0.224 nan 8.150 nan 0.000 0.442 7 A N -0.122 122.625 122.820 -0.122 0.000 1.933 7 A HA 0.175 4.496 4.320 0.003 0.000 0.218 7 A C 2.382 179.911 177.584 -0.091 0.000 1.175 7 A CA 1.856 53.814 52.037 -0.132 0.000 0.628 7 A CB -0.883 18.031 19.000 -0.144 0.000 0.814 7 A HN 1.105 nan 8.150 nan 0.000 0.444 8 A N -1.189 121.597 122.820 -0.056 0.000 2.172 8 A HA -0.083 4.238 4.320 0.003 0.000 0.216 8 A C 1.824 179.378 177.584 -0.050 0.000 1.154 8 A CA 1.251 53.263 52.037 -0.041 0.000 0.701 8 A CB -0.280 18.710 19.000 -0.018 0.000 0.789 8 A HN 0.473 nan 8.150 nan 0.000 0.465 9 Q N -0.405 119.358 119.800 -0.062 0.000 2.451 9 Q HA 0.137 4.479 4.340 0.003 0.000 0.206 9 Q C 0.157 176.111 176.000 -0.077 0.000 0.947 9 Q CA 0.378 56.144 55.803 -0.062 0.000 0.937 9 Q CB -0.239 28.462 28.738 -0.063 0.000 1.025 9 Q HN 0.640 nan 8.270 nan 0.000 0.511 10 L N 2.911 124.079 121.223 -0.092 0.000 2.395 10 L HA 0.111 4.452 4.340 0.003 0.000 0.268 10 L C 0.755 177.574 176.870 -0.086 0.000 1.223 10 L CA -0.371 54.404 54.840 -0.108 0.000 1.093 10 L CB -0.432 41.547 42.059 -0.135 0.000 1.349 10 L HN 0.030 nan 8.230 nan 0.000 0.427 11 T N -1.630 112.880 114.554 -0.075 0.000 2.726 11 T HA 0.305 4.657 4.350 0.003 0.000 0.294 11 T C 1.482 176.146 174.700 -0.059 0.000 1.013 11 T CA -0.035 62.029 62.100 -0.059 0.000 0.996 11 T CB 1.558 70.396 68.868 -0.051 0.000 1.016 11 T HN 0.429 nan 8.240 nan 0.000 0.529 12 A N 0.669 123.462 122.820 -0.045 0.000 1.892 12 A HA -0.135 4.187 4.320 0.003 0.000 0.218 12 A C 2.125 179.685 177.584 -0.040 0.000 1.188 12 A CA 1.898 53.913 52.037 -0.038 0.000 0.631 12 A CB -1.117 17.867 19.000 -0.026 0.000 0.822 12 A HN 0.935 nan 8.150 nan 0.000 0.447 13 D N -0.547 119.829 120.400 -0.041 0.000 2.183 13 D HA -0.056 4.586 4.640 0.003 0.000 0.203 13 D C 2.080 178.342 176.300 -0.064 0.000 0.969 13 D CA 1.221 55.195 54.000 -0.043 0.000 0.842 13 D CB -0.129 40.644 40.800 -0.044 0.000 0.957 13 D HN 0.240 nan 8.370 nan 0.000 0.484 14 V N 1.480 121.346 119.914 -0.080 0.000 2.307 14 V HA -0.221 3.901 4.120 0.003 0.000 0.245 14 V C 2.396 178.414 176.094 -0.126 0.000 1.045 14 V CA 1.456 63.690 62.300 -0.110 0.000 1.024 14 V CB -0.289 31.464 31.823 -0.116 0.000 0.651 14 V HN 0.142 nan 8.190 nan 0.000 0.449 15 K N 0.156 120.491 120.400 -0.110 0.000 2.057 15 K HA -0.250 4.071 4.320 0.003 0.000 0.207 15 K C 2.256 178.812 176.600 -0.072 0.000 1.049 15 K CA 1.628 57.847 56.287 -0.114 0.000 0.931 15 K CB -0.235 32.212 32.500 -0.088 0.000 0.714 15 K HN 0.219 nan 8.250 nan 0.000 0.440 16 K N 1.762 122.141 120.400 -0.034 0.000 2.026 16 K HA -0.158 4.164 4.320 0.003 0.000 0.208 16 K C 1.433 178.072 176.600 0.064 0.000 1.048 16 K CA 1.859 58.155 56.287 0.016 0.000 0.929 16 K CB -0.254 32.259 32.500 0.023 0.000 0.713 16 K HN 0.029 nan 8.250 nan 0.000 0.439 17 D N 0.183 120.611 120.400 0.047 0.000 2.178 17 D HA -0.116 4.526 4.640 0.003 0.000 0.202 17 D C 1.907 178.324 176.300 0.194 0.000 0.974 17 D CA 0.912 55.012 54.000 0.167 0.000 0.841 17 D CB -0.048 40.720 40.800 -0.055 0.000 0.953 17 D HN 0.216 nan 8.370 nan 0.000 0.478 18 L N 0.319 121.517 121.223 -0.042 0.000 2.027 18 L HA -0.110 4.232 4.340 0.003 0.000 0.206 18 L C 2.612 179.493 176.870 0.020 0.000 1.074 18 L CA 1.087 55.792 54.840 -0.225 0.000 0.745 18 L CB -0.166 41.587 42.059 -0.511 0.000 0.898 18 L HN -0.061 nan 8.230 nan 0.000 0.433 19 R N -0.188 120.336 120.500 0.039 0.000 2.075 19 R HA -0.147 4.195 4.340 0.003 0.000 0.232 19 R C 1.919 178.323 176.300 0.174 0.000 1.126 19 R CA 1.480 57.655 56.100 0.126 0.000 0.963 19 R CB -0.410 29.937 30.300 0.078 0.000 0.858 19 R HN 0.350 nan 8.270 nan 0.000 0.435 20 D N 0.260 120.759 120.400 0.164 0.000 2.117 20 D HA -0.125 4.516 4.640 0.003 0.000 0.197 20 D C 2.041 178.375 176.300 0.055 0.000 0.987 20 D CA 1.897 56.000 54.000 0.171 0.000 0.829 20 D CB -0.155 40.810 40.800 0.276 0.000 0.961 20 D HN 0.241 nan 8.370 nan 0.000 0.460 21 S N -0.628 115.025 115.700 -0.077 0.000 2.414 21 S HA -0.106 4.366 4.470 0.003 0.000 0.227 21 S C 2.018 176.497 174.600 -0.202 0.000 1.022 21 S CA 0.059 57.857 58.200 -0.670 0.000 0.958 21 S CB -0.836 61.970 63.200 -0.658 0.000 0.797 21 S HN 0.492 nan 8.310 nan 0.000 0.493 22 W N 2.931 124.239 121.300 0.012 0.000 2.388 22 W HA -0.050 4.612 4.660 0.003 0.000 0.294 22 W C 2.047 178.561 176.519 -0.008 0.000 1.212 22 W CA 1.459 58.855 57.345 0.086 0.000 1.271 22 W CB -0.196 29.377 29.460 0.189 0.000 1.126 22 W HN 0.370 nan 8.180 nan 0.000 0.535 23 K N 0.357 120.748 120.400 -0.015 0.000 2.113 23 K HA -0.226 4.096 4.320 0.003 0.000 0.208 23 K C 1.676 178.164 176.600 -0.187 0.000 1.047 23 K CA 2.048 58.280 56.287 -0.092 0.000 0.928 23 K CB -0.232 32.283 32.500 0.024 0.000 0.716 23 K HN 0.078 nan 8.250 nan 0.000 0.446 24 V N 0.986 120.805 119.914 -0.160 0.000 2.374 24 V HA -0.171 3.951 4.120 0.003 0.000 0.241 24 V C 2.290 178.228 176.094 -0.260 0.000 1.034 24 V CA 0.905 63.133 62.300 -0.121 0.000 1.037 24 V CB -0.242 31.642 31.823 0.103 0.000 0.682 24 V HN 0.262 nan 8.190 nan 0.000 0.463 25 I N 1.596 121.953 120.570 -0.355 0.000 2.208 25 I HA -0.160 4.012 4.170 0.003 0.000 0.245 25 I C 2.481 178.161 176.117 -0.727 0.000 1.097 25 I CA 2.164 63.202 61.300 -0.437 0.000 1.363 25 I CB -1.737 36.035 38.000 -0.380 0.000 1.051 25 I HN 0.431 nan 8.210 nan 0.000 0.413 26 G N -0.481 107.534 108.800 -1.309 0.000 2.776 26 G HA2 -0.097 3.865 3.960 0.003 0.000 0.209 26 G HA3 -0.097 3.865 3.960 0.003 0.000 0.209 26 G C 1.667 176.105 174.900 -0.770 0.000 1.145 26 G CA 0.466 44.553 45.100 -1.690 0.000 0.791 26 G HN 0.360 nan 8.290 nan 0.000 0.530 27 S N -0.104 115.286 115.700 -0.516 0.000 2.406 27 S HA -0.034 4.438 4.470 0.003 0.000 0.228 27 S C 0.800 175.268 174.600 -0.220 0.000 1.020 27 S CA 0.786 58.812 58.200 -0.290 0.000 0.965 27 S CB 0.108 63.186 63.200 -0.203 0.000 0.798 27 S HN 0.428 nan 8.310 nan 0.000 0.488 28 D N 0.552 120.808 120.400 -0.240 0.000 2.441 28 D HA 0.292 4.934 4.640 0.003 0.000 0.287 28 D C 0.574 176.767 176.300 -0.178 0.000 1.198 28 D CA -0.231 53.670 54.000 -0.165 0.000 0.894 28 D CB 0.258 40.981 40.800 -0.128 0.000 1.070 28 D HN -0.048 nan 8.370 nan 0.000 0.499 29 K N 1.123 121.416 120.400 -0.178 0.000 2.057 29 K HA -0.168 4.153 4.320 0.003 0.000 0.207 29 K C 1.743 178.299 176.600 -0.073 0.000 1.049 29 K CA 0.980 57.172 56.287 -0.158 0.000 0.931 29 K CB 0.316 32.700 32.500 -0.194 0.000 0.714 29 K HN 0.193 nan 8.250 nan 0.000 0.440 30 K N 0.509 120.887 120.400 -0.037 0.000 2.002 30 K HA -0.129 4.193 4.320 0.003 0.000 0.209 30 K C 2.222 178.802 176.600 -0.033 0.000 1.048 30 K CA 1.691 57.972 56.287 -0.011 0.000 0.930 30 K CB -0.362 32.141 32.500 0.004 0.000 0.714 30 K HN 0.200 nan 8.250 nan 0.000 0.438 31 G N 0.499 109.269 108.800 -0.049 0.000 2.433 31 G HA2 -0.277 3.685 3.960 0.003 0.000 0.216 31 G HA3 -0.277 3.685 3.960 0.003 0.000 0.216 31 G C 1.113 175.971 174.900 -0.071 0.000 1.186 31 G CA 1.248 46.315 45.100 -0.055 0.000 0.779 31 G HN 0.456 nan 8.290 nan 0.000 0.543 32 N N 0.389 119.031 118.700 -0.098 0.000 2.331 32 N HA 0.000 4.742 4.740 0.003 0.000 0.180 32 N C 2.329 177.777 175.510 -0.103 0.000 1.019 32 N CA 0.502 53.482 53.050 -0.116 0.000 0.881 32 N CB -0.096 38.294 38.487 -0.163 0.000 0.972 32 N HN 0.343 nan 8.380 nan 0.000 0.435 33 G N 0.725 109.477 108.800 -0.080 0.000 2.404 33 G HA2 -0.167 3.795 3.960 0.003 0.000 0.215 33 G HA3 -0.167 3.795 3.960 0.003 0.000 0.215 33 G C 1.549 176.408 174.900 -0.067 0.000 1.174 33 G CA 0.409 45.476 45.100 -0.056 0.000 0.780 33 G HN 0.101 nan 8.290 nan 0.000 0.537 34 V N 1.457 121.338 119.914 -0.055 0.000 2.515 34 V HA -0.066 4.055 4.120 0.003 0.000 0.250 34 V C 3.273 179.319 176.094 -0.079 0.000 1.058 34 V CA 1.806 64.073 62.300 -0.054 0.000 1.064 34 V CB -0.532 31.275 31.823 -0.028 0.000 0.675 34 V HN 0.465 nan 8.190 nan 0.000 0.461 35 A N -0.415 122.356 122.820 -0.081 0.000 1.933 35 A HA -0.169 4.153 4.320 0.003 0.000 0.218 35 A C 2.130 179.640 177.584 -0.122 0.000 1.175 35 A CA 1.683 53.667 52.037 -0.088 0.000 0.628 35 A CB -0.501 18.450 19.000 -0.083 0.000 0.814 35 A HN 0.411 nan 8.150 nan 0.000 0.444 36 L N -0.846 120.292 121.223 -0.140 0.000 2.017 36 L HA -0.168 4.173 4.340 0.003 0.000 0.208 36 L C 2.589 179.304 176.870 -0.258 0.000 1.073 36 L CA 1.886 56.620 54.840 -0.176 0.000 0.745 36 L CB -0.548 41.417 42.059 -0.157 0.000 0.894 36 L HN 0.301 nan 8.230 nan 0.000 0.432 37 M N -1.124 118.296 119.600 -0.299 0.000 2.099 37 M HA -0.123 4.358 4.480 0.003 0.000 0.262 37 M C 2.341 178.257 176.300 -0.640 0.000 1.067 37 M CA 2.088 57.051 55.300 -0.562 0.000 1.124 37 M CB -1.916 30.427 32.600 -0.428 0.000 1.353 37 M HN 0.503 nan 8.290 nan 0.000 0.410 38 T N -2.655 111.743 114.554 -0.260 0.000 2.833 38 T HA -0.093 4.258 4.350 0.003 0.000 0.269 38 T C 1.780 176.422 174.700 -0.096 0.000 1.054 38 T CA 1.911 63.961 62.100 -0.083 0.000 1.135 38 T CB -0.858 68.000 68.868 -0.016 0.000 0.869 38 T HN 0.283 nan 8.240 nan 0.000 0.466 39 T N 2.062 116.528 114.554 -0.147 0.000 2.857 39 T HA 0.113 4.464 4.350 0.003 0.000 0.266 39 T C 1.765 176.389 174.700 -0.127 0.000 1.048 39 T CA 1.000 63.037 62.100 -0.106 0.000 1.139 39 T CB -0.443 68.362 68.868 -0.104 0.000 0.874 39 T HN 0.269 nan 8.240 nan 0.000 0.455 40 L N 0.739 121.806 121.223 -0.260 0.000 2.017 40 L HA 0.002 4.344 4.340 0.003 0.000 0.208 40 L C 1.788 178.592 176.870 -0.111 0.000 1.073 40 L CA 1.876 56.561 54.840 -0.259 0.000 0.745 40 L CB -0.823 40.956 42.059 -0.468 0.000 0.894 40 L HN 0.130 nan 8.230 nan 0.000 0.432 41 F N -0.041 119.880 119.950 -0.048 0.000 2.293 41 F HA 0.043 4.571 4.527 0.002 0.000 0.300 41 F C 2.473 178.267 175.800 -0.011 0.000 1.086 41 F CA 0.633 58.616 58.000 -0.028 0.000 1.375 41 F CB -1.600 37.364 39.000 -0.060 0.000 1.045 41 F HN 0.220 nan 8.300 nan 0.000 0.516 42 A N -0.089 122.814 122.820 0.140 0.000 1.898 42 A HA -0.079 4.242 4.320 0.003 0.000 0.214 42 A C 1.820 179.439 177.584 0.059 0.000 1.183 42 A CA 1.595 53.680 52.037 0.082 0.000 0.622 42 A CB -0.597 18.428 19.000 0.043 0.000 0.824 42 A HN 0.198 nan 8.150 nan 0.000 0.444 43 D N -0.278 120.146 120.400 0.041 0.000 2.289 43 D HA 0.027 4.669 4.640 0.003 0.000 0.207 43 D C -0.282 176.050 176.300 0.052 0.000 0.966 43 D CA 0.789 54.808 54.000 0.033 0.000 0.868 43 D CB -0.156 40.650 40.800 0.010 0.000 0.943 43 D HN 0.459 nan 8.370 nan 0.000 0.514 44 N N 0.535 119.284 118.700 0.081 0.000 2.752 44 N HA 0.095 4.837 4.740 0.003 0.000 0.260 44 N C 0.624 176.230 175.510 0.160 0.000 1.562 44 N CA -0.174 52.941 53.050 0.108 0.000 0.788 44 N CB 1.191 39.743 38.487 0.110 0.000 1.192 44 N HN -0.189 nan 8.380 nan 0.000 0.503 45 Q N 0.618 120.494 119.800 0.126 0.000 2.308 45 Q HA -0.203 4.138 4.340 0.003 0.000 0.209 45 Q C 1.501 177.567 176.000 0.109 0.000 0.985 45 Q CA 1.098 56.972 55.803 0.119 0.000 0.881 45 Q CB 0.163 28.941 28.738 0.067 0.000 0.917 45 Q HN 0.707 nan 8.270 nan 0.000 0.443 46 E N 0.336 120.600 120.200 0.107 0.000 2.338 46 E HA -0.132 4.220 4.350 0.003 0.000 0.197 46 E C 1.461 178.131 176.600 0.118 0.000 1.007 46 E CA 1.574 58.023 56.400 0.081 0.000 0.849 46 E CB -0.370 29.377 29.700 0.077 0.000 0.774 46 E HN 0.347 nan 8.360 nan 0.000 0.506 47 T N -1.273 113.435 114.554 0.256 0.000 3.088 47 T HA 0.147 4.498 4.350 0.003 0.000 0.259 47 T C 2.064 177.070 174.700 0.511 0.000 1.122 47 T CA 0.099 62.478 62.100 0.465 0.000 1.095 47 T CB -0.442 68.764 68.868 0.564 0.000 0.930 47 T HN 0.128 nan 8.240 nan 0.000 0.508 48 I N 1.819 122.549 120.570 0.266 0.000 2.335 48 I HA -0.046 4.125 4.170 0.003 0.000 0.251 48 I C 2.917 179.075 176.117 0.068 0.000 1.129 48 I CA 1.236 62.568 61.300 0.053 0.000 1.402 48 I CB -0.780 37.137 38.000 -0.140 0.000 1.069 48 I HN 0.442 nan 8.210 nan 0.000 0.424 49 G N 0.227 109.007 108.800 -0.033 0.000 2.450 49 G HA2 -0.263 3.699 3.960 0.003 0.000 0.220 49 G HA3 -0.263 3.699 3.960 0.003 0.000 0.220 49 G C 1.332 176.145 174.900 -0.145 0.000 1.130 49 G CA 0.575 45.588 45.100 -0.144 0.000 0.760 49 G HN 0.337 nan 8.290 nan 0.000 0.557 50 Y N -0.734 119.560 120.300 -0.010 0.000 2.509 50 Y HA 0.219 4.771 4.550 0.003 0.000 0.293 50 Y C 1.084 176.745 175.900 -0.398 0.000 1.133 50 Y CA -0.031 57.936 58.100 -0.221 0.000 1.283 50 Y CB -0.065 38.192 38.460 -0.339 0.000 1.001 50 Y HN 0.183 nan 8.280 nan 0.000 0.555 51 F N -0.504 119.526 119.950 0.134 0.000 2.850 51 F HA 0.254 4.783 4.527 0.003 0.000 0.306 51 F C 1.326 177.112 175.800 -0.023 0.000 1.162 51 F CA -0.707 57.330 58.000 0.063 0.000 1.327 51 F CB -0.094 38.940 39.000 0.056 0.000 0.953 51 F HN -0.142 nan 8.300 nan 0.000 0.507 52 K N 0.334 120.780 120.400 0.077 0.000 2.103 52 K HA -0.216 4.106 4.320 0.003 0.000 0.207 52 K C 2.208 178.830 176.600 0.037 0.000 1.048 52 K CA 1.180 57.483 56.287 0.028 0.000 0.930 52 K CB -0.094 32.404 32.500 -0.003 0.000 0.716 52 K HN 0.288 nan 8.250 nan 0.000 0.444 53 R N 0.947 121.479 120.500 0.052 0.000 2.127 53 R HA -0.148 4.194 4.340 0.003 0.000 0.238 53 R C 1.814 178.150 176.300 0.061 0.000 1.134 53 R CA 1.085 57.215 56.100 0.049 0.000 0.975 53 R CB -0.104 30.225 30.300 0.050 0.000 0.865 53 R HN 0.049 nan 8.270 nan 0.000 0.447 54 L N -0.227 121.053 121.223 0.096 0.000 2.362 54 L HA 0.079 4.420 4.340 0.003 0.000 0.219 54 L C 1.545 178.433 176.870 0.030 0.000 1.134 54 L CA 1.661 56.549 54.840 0.080 0.000 0.807 54 L CB -0.690 41.438 42.059 0.115 0.000 0.927 54 L HN 0.548 nan 8.230 nan 0.000 0.447 55 G N -0.798 108.008 108.800 0.011 0.000 2.496 55 G HA2 -0.310 3.652 3.960 0.003 0.000 0.243 55 G HA3 -0.310 3.652 3.960 0.003 0.000 0.243 55 G C -0.271 174.608 174.900 -0.035 0.000 1.176 55 G CA -0.017 45.077 45.100 -0.009 0.000 0.940 55 G HN 0.210 nan 8.290 nan 0.000 0.573 56 D N 0.882 121.264 120.400 -0.031 0.000 2.383 56 D HA 0.410 5.051 4.640 0.003 0.000 0.245 56 D C 1.615 177.885 176.300 -0.049 0.000 1.263 56 D CA 0.442 54.417 54.000 -0.043 0.000 0.936 56 D CB 0.904 41.689 40.800 -0.025 0.000 1.053 56 D HN 0.359 nan 8.370 nan 0.000 0.507 57 V N 3.300 123.152 119.914 -0.103 0.000 2.759 57 V HA -0.211 3.910 4.120 0.003 0.000 0.256 57 V C 2.325 178.406 176.094 -0.021 0.000 1.080 57 V CA 2.037 64.270 62.300 -0.111 0.000 1.101 57 V CB -0.408 31.176 31.823 -0.399 0.000 0.698 57 V HN 0.688 nan 8.190 nan 0.000 0.477 58 S N -0.879 114.806 115.700 -0.026 0.000 2.474 58 S HA -0.191 4.281 4.470 0.003 0.000 0.235 58 S C 1.722 176.328 174.600 0.011 0.000 0.997 58 S CA 0.679 58.882 58.200 0.005 0.000 0.949 58 S CB -0.275 62.923 63.200 -0.004 0.000 0.766 58 S HN 0.585 nan 8.310 nan 0.000 0.517 59 Q N 1.268 121.071 119.800 0.006 0.000 2.291 59 Q HA 0.163 4.505 4.340 0.003 0.000 0.205 59 Q C 1.823 177.832 176.000 0.015 0.000 0.970 59 Q CA 0.840 56.648 55.803 0.008 0.000 0.876 59 Q CB -1.171 27.570 28.738 0.005 0.000 0.935 59 Q HN 0.725 nan 8.270 nan 0.000 0.455 60 G N 1.251 110.067 108.800 0.027 0.000 2.583 60 G HA2 -0.458 3.504 3.960 0.003 0.000 0.292 60 G HA3 -0.458 3.504 3.960 0.003 0.000 0.292 60 G C 0.823 175.736 174.900 0.022 0.000 1.203 60 G CA 0.653 45.770 45.100 0.029 0.000 0.987 60 G HN 0.356 nan 8.290 nan 0.000 0.554 61 M N 1.347 120.955 119.600 0.013 0.000 2.195 61 M HA 0.128 4.609 4.480 0.003 0.000 0.260 61 M C 2.672 178.979 176.300 0.012 0.000 1.066 61 M CA 2.923 58.229 55.300 0.010 0.000 1.089 61 M CB -0.697 31.905 32.600 0.003 0.000 1.377 61 M HN 1.320 nan 8.290 nan 0.000 0.411 62 A N -0.485 122.341 122.820 0.011 0.000 2.168 62 A HA -0.014 4.308 4.320 0.003 0.000 0.215 62 A C 1.128 178.719 177.584 0.013 0.000 1.152 62 A CA 0.484 52.527 52.037 0.010 0.000 0.716 62 A CB -0.828 18.176 19.000 0.007 0.000 0.794 62 A HN 0.563 nan 8.150 nan 0.000 0.465 63 N N 0.870 119.580 118.700 0.017 0.000 2.406 63 N HA 0.043 4.784 4.740 0.003 0.000 0.251 63 N C -0.394 175.132 175.510 0.026 0.000 1.069 63 N CA -0.156 52.906 53.050 0.020 0.000 0.947 63 N CB 0.653 39.153 38.487 0.022 0.000 1.111 63 N HN 0.147 nan 8.380 nan 0.000 0.497 64 D N 3.472 123.887 120.400 0.024 0.000 2.123 64 D HA -0.152 4.489 4.640 0.003 0.000 0.196 64 D C 1.178 177.500 176.300 0.036 0.000 0.992 64 D CA 1.463 55.479 54.000 0.027 0.000 0.833 64 D CB 0.427 41.240 40.800 0.022 0.000 0.954 64 D HN 0.614 nan 8.370 nan 0.000 0.455 65 K N 0.073 120.498 120.400 0.040 0.000 2.097 65 K HA -0.092 4.230 4.320 0.003 0.000 0.205 65 K C 2.079 178.721 176.600 0.071 0.000 1.050 65 K CA 0.293 56.612 56.287 0.055 0.000 0.938 65 K CB -0.126 32.408 32.500 0.057 0.000 0.718 65 K HN 0.028 nan 8.250 nan 0.000 0.442 66 L N 1.620 122.882 121.223 0.065 0.000 2.046 66 L HA -0.121 4.221 4.340 0.003 0.000 0.208 66 L C 2.305 179.211 176.870 0.060 0.000 1.077 66 L CA 1.602 56.486 54.840 0.074 0.000 0.747 66 L CB -0.359 41.743 42.059 0.071 0.000 0.896 66 L HN 0.014 nan 8.230 nan 0.000 0.432 67 R N -0.840 119.689 120.500 0.048 0.000 2.081 67 R HA -0.108 4.234 4.340 0.003 0.000 0.235 67 R C 2.183 178.517 176.300 0.056 0.000 1.131 67 R CA 1.258 57.383 56.100 0.043 0.000 0.960 67 R CB -0.701 29.620 30.300 0.034 0.000 0.856 67 R HN 0.560 nan 8.270 nan 0.000 0.436 68 G N -0.225 108.611 108.800 0.059 0.000 2.421 68 G HA2 -0.223 3.738 3.960 0.003 0.000 0.216 68 G HA3 -0.223 3.738 3.960 0.003 0.000 0.216 68 G C 1.362 176.313 174.900 0.086 0.000 1.171 68 G CA 0.903 46.042 45.100 0.066 0.000 0.775 68 G HN 0.218 nan 8.290 nan 0.000 0.543 69 V N 0.975 120.947 119.914 0.096 0.000 2.358 69 V HA -0.159 3.963 4.120 0.003 0.000 0.246 69 V C 3.128 179.288 176.094 0.110 0.000 1.047 69 V CA 2.155 64.528 62.300 0.122 0.000 1.035 69 V CB -0.413 31.507 31.823 0.162 0.000 0.658 69 V HN 0.360 nan 8.190 nan 0.000 0.452 70 S N -0.031 115.714 115.700 0.074 0.000 2.368 70 S HA -0.125 4.347 4.470 0.003 0.000 0.225 70 S C 1.881 176.526 174.600 0.075 0.000 1.030 70 S CA 1.670 59.898 58.200 0.046 0.000 0.999 70 S CB -0.312 62.895 63.200 0.011 0.000 0.844 70 S HN 0.499 nan 8.310 nan 0.000 0.459 71 I N 1.265 121.896 120.570 0.101 0.000 2.202 71 I HA -0.170 4.001 4.170 0.003 0.000 0.242 71 I C 2.482 178.757 176.117 0.264 0.000 1.091 71 I CA 1.158 62.553 61.300 0.158 0.000 1.368 71 I CB -0.781 37.320 38.000 0.169 0.000 1.058 71 I HN 0.262 nan 8.210 nan 0.000 0.410 72 T N 1.416 116.105 114.554 0.225 0.000 2.788 72 T HA -0.198 4.153 4.350 0.003 0.000 0.268 72 T C 1.951 176.796 174.700 0.242 0.000 1.044 72 T CA 1.233 63.482 62.100 0.247 0.000 1.139 72 T CB -0.364 68.595 68.868 0.151 0.000 0.867 72 T HN 0.316 nan 8.240 nan 0.000 0.454 73 L N 0.457 121.793 121.223 0.189 0.000 2.042 73 L HA -0.109 4.232 4.340 0.003 0.000 0.210 73 L C 2.260 179.211 176.870 0.134 0.000 1.076 73 L CA 1.387 56.335 54.840 0.180 0.000 0.749 73 L CB -0.334 41.812 42.059 0.144 0.000 0.893 73 L HN 0.187 nan 8.230 nan 0.000 0.432 74 M N -1.356 118.312 119.600 0.114 0.000 2.279 74 M HA -0.201 4.281 4.480 0.003 0.000 0.264 74 M C 2.008 178.309 176.300 0.001 0.000 1.062 74 M CA 1.554 56.911 55.300 0.095 0.000 1.099 74 M CB -1.138 31.473 32.600 0.019 0.000 1.394 74 M HN 0.308 nan 8.290 nan 0.000 0.426 75 Y N -0.051 120.310 120.300 0.101 0.000 2.561 75 Y HA 0.087 4.639 4.550 0.003 0.000 0.291 75 Y C 2.396 178.244 175.900 -0.085 0.000 1.141 75 Y CA 0.835 58.965 58.100 0.049 0.000 1.303 75 Y CB -0.586 37.904 38.460 0.049 0.000 1.015 75 Y HN 0.240 nan 8.280 nan 0.000 0.547 76 A N -0.340 122.457 122.820 -0.039 0.000 1.903 76 A HA -0.025 4.297 4.320 0.003 0.000 0.213 76 A C 2.071 179.170 177.584 -0.808 0.000 1.185 76 A CA 0.873 52.702 52.037 -0.348 0.000 0.628 76 A CB -0.713 18.219 19.000 -0.112 0.000 0.830 76 A HN 0.411 nan 8.150 nan 0.000 0.446 77 L N -0.818 120.113 121.223 -0.486 0.000 2.093 77 L HA -0.201 4.141 4.340 0.003 0.000 0.208 77 L C 2.818 179.230 176.870 -0.764 0.000 1.085 77 L CA 1.645 56.166 54.840 -0.532 0.000 0.755 77 L CB -0.501 41.336 42.059 -0.369 0.000 0.904 77 L HN 0.474 nan 8.230 nan 0.000 0.435 78 Q N 0.862 120.320 119.800 -0.571 0.000 2.061 78 Q HA -0.247 4.095 4.340 0.003 0.000 0.204 78 Q C 2.010 177.860 176.000 -0.251 0.000 0.984 78 Q CA 1.984 57.582 55.803 -0.342 0.000 0.846 78 Q CB -0.304 28.478 28.738 0.073 0.000 0.902 78 Q HN 0.330 nan 8.270 nan 0.000 0.421 79 N N -0.594 117.968 118.700 -0.230 0.000 2.043 79 N HA -0.162 4.580 4.740 0.003 0.000 0.193 79 N C 1.405 176.855 175.510 -0.099 0.000 1.037 79 N CA 1.631 54.587 53.050 -0.157 0.000 0.851 79 N CB -0.381 37.982 38.487 -0.208 0.000 1.027 79 N HN 0.257 nan 8.380 nan 0.000 0.422 80 F N 1.385 121.210 119.950 -0.209 0.000 2.095 80 F HA -0.094 4.433 4.527 0.001 0.000 0.298 80 F C 2.390 178.024 175.800 -0.276 0.000 1.104 80 F CA 0.393 58.244 58.000 -0.249 0.000 1.232 80 F CB -0.960 37.857 39.000 -0.304 0.000 0.987 80 F HN 0.038 nan 8.300 nan 0.000 0.475 81 I N 0.228 120.685 120.570 -0.188 0.000 2.264 81 I HA -0.266 3.906 4.170 0.003 0.000 0.248 81 I C 1.900 177.940 176.117 -0.128 0.000 1.111 81 I CA 1.517 62.662 61.300 -0.259 0.000 1.382 81 I CB -1.267 36.442 38.000 -0.484 0.000 1.060 81 I HN 0.108 nan 8.210 nan 0.000 0.418 82 D N 0.416 120.764 120.400 -0.087 0.000 2.264 82 D HA -0.133 4.509 4.640 0.003 0.000 0.208 82 D C 1.954 178.245 176.300 -0.016 0.000 0.966 82 D CA 0.779 54.764 54.000 -0.025 0.000 0.864 82 D CB -0.039 40.763 40.800 0.003 0.000 0.933 82 D HN 0.359 nan 8.370 nan 0.000 0.499 83 Q N -0.143 119.646 119.800 -0.017 0.000 2.360 83 Q HA 0.156 4.498 4.340 0.003 0.000 0.202 83 Q C 2.155 178.131 176.000 -0.041 0.000 0.915 83 Q CA -0.114 55.681 55.803 -0.013 0.000 0.943 83 Q CB 0.230 28.974 28.738 0.010 0.000 1.064 83 Q HN 0.384 nan 8.270 nan 0.000 0.511 84 L N 0.600 121.785 121.223 -0.062 0.000 2.187 84 L HA -0.199 4.142 4.340 0.003 0.000 0.213 84 L C 1.389 178.224 176.870 -0.059 0.000 1.100 84 L CA 1.034 55.825 54.840 -0.082 0.000 0.765 84 L CB -0.222 41.775 42.059 -0.103 0.000 0.904 84 L HN 0.133 nan 8.230 nan 0.000 0.437 85 D N -0.443 119.935 120.400 -0.038 0.000 2.183 85 D HA -0.087 4.555 4.640 0.003 0.000 0.203 85 D C 0.910 177.195 176.300 -0.024 0.000 0.969 85 D CA 0.899 54.884 54.000 -0.026 0.000 0.842 85 D CB -0.017 40.775 40.800 -0.014 0.000 0.957 85 D HN 0.164 nan 8.370 nan 0.000 0.484 86 N N 0.138 118.824 118.700 -0.024 0.000 2.569 86 N HA 0.136 4.877 4.740 0.003 0.000 0.254 86 N C -2.182 173.313 175.510 -0.026 0.000 1.004 86 N CA -1.847 51.193 53.050 -0.018 0.000 0.904 86 N CB 2.224 40.706 38.487 -0.007 0.000 1.165 86 N HN -0.277 nan 8.380 nan 0.000 0.513 87 P HA -0.088 nan 4.420 nan 0.000 0.216 87 P C 0.547 177.830 177.300 -0.029 0.000 1.150 87 P CA 1.073 64.149 63.100 -0.040 0.000 0.843 87 P CB 0.497 32.181 31.700 -0.027 0.000 0.787 88 D N -0.841 119.558 120.400 -0.002 0.000 2.144 88 D HA -0.132 4.510 4.640 0.003 0.000 0.200 88 D C 1.391 177.693 176.300 0.003 0.000 0.978 88 D CA 1.102 55.112 54.000 0.017 0.000 0.833 88 D CB -0.475 40.342 40.800 0.029 0.000 0.961 88 D HN 0.191 nan 8.370 nan 0.000 0.470 89 D N 0.278 120.675 120.400 -0.004 0.000 2.137 89 D HA -0.075 4.567 4.640 0.003 0.000 0.202 89 D C 2.189 178.484 176.300 -0.009 0.000 0.970 89 D CA 0.098 54.099 54.000 0.002 0.000 0.837 89 D CB -0.251 40.553 40.800 0.007 0.000 0.981 89 D HN 0.112 nan 8.370 nan 0.000 0.475 90 L N 0.862 122.063 121.223 -0.036 0.000 2.012 90 L HA -0.153 4.189 4.340 0.003 0.000 0.210 90 L C 2.151 178.953 176.870 -0.114 0.000 1.073 90 L CA 1.462 56.259 54.840 -0.071 0.000 0.748 90 L CB -0.579 41.408 42.059 -0.120 0.000 0.891 90 L HN -0.133 nan 8.230 nan 0.000 0.431 91 V N -0.152 119.684 119.914 -0.129 0.000 2.295 91 V HA -0.348 3.774 4.120 0.003 0.000 0.246 91 V C 2.906 178.927 176.094 -0.122 0.000 1.049 91 V CA 1.747 63.934 62.300 -0.190 0.000 1.024 91 V CB -1.019 30.656 31.823 -0.248 0.000 0.648 91 V HN 0.871 nan 8.190 nan 0.000 0.447 92 C N -1.033 118.239 119.300 -0.047 0.000 2.419 92 C HA -0.034 4.427 4.460 0.003 0.000 0.281 92 C C 2.489 177.498 174.990 0.032 0.000 1.336 92 C CA 0.502 59.519 59.018 -0.002 0.000 1.770 92 C CB -1.371 26.382 27.740 0.022 0.000 1.929 92 C HN 0.324 nan 8.230 nan 0.000 0.509 93 V N 1.007 120.951 119.914 0.050 0.000 2.488 93 V HA -0.095 4.027 4.120 0.003 0.000 0.246 93 V C 2.836 179.054 176.094 0.206 0.000 1.046 93 V CA 1.862 64.244 62.300 0.137 0.000 1.053 93 V CB -0.445 31.480 31.823 0.171 0.000 0.679 93 V HN 0.523 nan 8.190 nan 0.000 0.458 94 V N -0.087 119.857 119.914 0.051 0.000 2.358 94 V HA -0.241 3.880 4.120 0.003 0.000 0.246 94 V C 2.417 178.539 176.094 0.047 0.000 1.047 94 V CA 1.984 64.244 62.300 -0.067 0.000 1.035 94 V CB -0.523 31.087 31.823 -0.356 0.000 0.658 94 V HN 0.597 nan 8.190 nan 0.000 0.452 95 E N -0.087 120.109 120.200 -0.007 0.000 2.110 95 E HA -0.285 4.066 4.350 0.003 0.000 0.193 95 E C 2.199 178.845 176.600 0.078 0.000 0.988 95 E CA 1.420 57.824 56.400 0.006 0.000 0.804 95 E CB -0.100 29.582 29.700 -0.029 0.000 0.745 95 E HN 0.428 nan 8.360 nan 0.000 0.458 96 K N 1.030 121.499 120.400 0.115 0.000 2.002 96 K HA -0.194 4.128 4.320 0.003 0.000 0.209 96 K C 1.805 178.514 176.600 0.181 0.000 1.048 96 K CA 1.321 57.683 56.287 0.125 0.000 0.930 96 K CB -0.644 31.934 32.500 0.130 0.000 0.714 96 K HN 0.092 nan 8.250 nan 0.000 0.438 97 F N 0.833 120.851 119.950 0.114 0.000 2.161 97 F HA -0.115 4.414 4.527 0.002 0.000 0.300 97 F C 1.825 177.734 175.800 0.181 0.000 1.089 97 F CA 1.717 59.828 58.000 0.185 0.000 1.282 97 F CB -0.638 38.542 39.000 0.301 0.000 1.010 97 F HN 0.121 nan 8.300 nan 0.000 0.485 98 A N -0.187 122.806 122.820 0.288 0.000 1.969 98 A HA -0.072 4.249 4.320 0.003 0.000 0.218 98 A C 2.302 179.903 177.584 0.027 0.000 1.169 98 A CA 1.578 53.675 52.037 0.100 0.000 0.635 98 A CB -1.344 17.671 19.000 0.024 0.000 0.810 98 A HN 0.278 nan 8.150 nan 0.000 0.445 99 V N 1.194 121.122 119.914 0.024 0.000 2.282 99 V HA -0.309 3.812 4.120 0.003 0.000 0.249 99 V C 2.273 178.342 176.094 -0.042 0.000 1.057 99 V CA 2.270 64.567 62.300 -0.005 0.000 1.032 99 V CB -0.896 30.929 31.823 0.003 0.000 0.645 99 V HN 0.574 nan 8.190 nan 0.000 0.447 100 N N -0.749 117.900 118.700 -0.085 0.000 2.244 100 N HA -0.130 4.612 4.740 0.003 0.000 0.183 100 N C 1.732 177.090 175.510 -0.252 0.000 1.016 100 N CA 1.300 54.245 53.050 -0.174 0.000 0.866 100 N CB -0.317 38.027 38.487 -0.238 0.000 0.980 100 N HN 0.640 nan 8.380 nan 0.000 0.430 101 H N 0.268 119.217 119.070 -0.202 0.000 2.436 101 H HA 0.201 4.758 4.556 0.002 0.000 0.294 101 H C 2.028 177.288 175.328 -0.115 0.000 1.048 101 H CA 0.617 56.568 56.048 -0.160 0.000 1.353 101 H CB 0.067 29.744 29.762 -0.142 0.000 1.414 101 H HN 0.132 nan 8.280 nan 0.000 0.536 102 I N -0.139 120.435 120.570 0.007 0.000 2.226 102 I HA -0.244 3.927 4.170 0.003 0.000 0.245 102 I C 1.904 178.005 176.117 -0.028 0.000 1.100 102 I CA 1.339 62.633 61.300 -0.010 0.000 1.374 102 I CB -0.232 37.762 38.000 -0.011 0.000 1.057 102 I HN 0.243 nan 8.210 nan 0.000 0.413 103 T N 0.632 115.158 114.554 -0.047 0.000 2.881 103 T HA -0.120 4.232 4.350 0.003 0.000 0.270 103 T C 1.662 176.330 174.700 -0.054 0.000 1.068 103 T CA 1.086 63.157 62.100 -0.048 0.000 1.131 103 T CB -0.217 68.615 68.868 -0.060 0.000 0.871 103 T HN 0.355 nan 8.240 nan 0.000 0.479 104 R N 0.820 121.270 120.500 -0.084 0.000 2.334 104 R HA 0.209 4.551 4.340 0.003 0.000 0.220 104 R C 0.212 176.479 176.300 -0.055 0.000 0.917 104 R CA -0.058 55.990 56.100 -0.088 0.000 1.073 104 R CB 0.090 30.283 30.300 -0.179 0.000 1.056 104 R HN 0.303 nan 8.270 nan 0.000 0.506 105 K N 1.134 121.516 120.400 -0.031 0.000 3.096 105 K HA -0.144 4.178 4.320 0.003 0.000 0.266 105 K C -0.468 176.109 176.600 -0.039 0.000 1.043 105 K CA 0.542 56.830 56.287 0.001 0.000 0.758 105 K CB -0.955 31.579 32.500 0.057 0.000 1.260 105 K HN 0.167 nan 8.250 nan 0.000 0.481 106 I N 1.644 122.163 120.570 -0.085 0.000 2.325 106 I HA 0.045 4.216 4.170 0.003 0.000 0.291 106 I C 1.465 177.586 176.117 0.007 0.000 1.019 106 I CA -0.010 61.221 61.300 -0.114 0.000 1.302 106 I CB 0.925 38.912 38.000 -0.022 0.000 1.401 106 I HN 0.210 nan 8.210 nan 0.000 0.485 107 S N 5.074 120.792 115.700 0.030 0.000 2.645 107 S HA 0.505 4.977 4.470 0.003 0.000 0.266 107 S C 1.228 175.881 174.600 0.088 0.000 1.258 107 S CA -0.056 58.177 58.200 0.054 0.000 0.990 107 S CB 1.568 64.807 63.200 0.066 0.000 0.967 107 S HN 0.677 nan 8.310 nan 0.000 0.556 108 A N 0.983 123.841 122.820 0.063 0.000 1.969 108 A HA 0.218 4.540 4.320 0.003 0.000 0.218 108 A C 2.322 179.983 177.584 0.129 0.000 1.169 108 A CA 1.584 53.668 52.037 0.078 0.000 0.635 108 A CB -1.595 17.421 19.000 0.027 0.000 0.810 108 A HN 1.299 nan 8.150 nan 0.000 0.445 109 A N -0.487 122.394 122.820 0.101 0.000 1.929 109 A HA -0.068 4.253 4.320 0.003 0.000 0.216 109 A C 1.950 179.605 177.584 0.118 0.000 1.176 109 A CA 1.896 53.992 52.037 0.098 0.000 0.628 109 A CB -0.375 18.672 19.000 0.079 0.000 0.816 109 A HN 0.504 nan 8.150 nan 0.000 0.444 110 E N -0.883 119.395 120.200 0.130 0.000 2.047 110 E HA -0.129 4.223 4.350 0.003 0.000 0.191 110 E C 1.614 178.296 176.600 0.136 0.000 0.987 110 E CA 1.201 57.680 56.400 0.131 0.000 0.799 110 E CB -0.395 29.363 29.700 0.097 0.000 0.752 110 E HN 0.545 nan 8.360 nan 0.000 0.449 111 F N 0.180 120.145 119.950 0.025 0.000 2.171 111 F HA -0.035 4.495 4.527 0.003 0.000 0.300 111 F C 1.988 177.811 175.800 0.039 0.000 1.090 111 F CA 1.731 59.747 58.000 0.027 0.000 1.293 111 F CB -0.428 38.573 39.000 0.001 0.000 1.013 111 F HN 0.139 nan 8.300 nan 0.000 0.486 112 G N -0.244 108.667 108.800 0.184 0.000 2.625 112 G HA2 -0.220 3.741 3.960 0.003 0.000 0.214 112 G HA3 -0.220 3.741 3.960 0.003 0.000 0.214 112 G C 1.581 176.495 174.900 0.023 0.000 1.132 112 G CA 0.358 45.521 45.100 0.105 0.000 0.782 112 G HN 0.336 nan 8.290 nan 0.000 0.538 113 K N -0.685 119.716 120.400 0.002 0.000 2.439 113 K HA 0.083 4.405 4.320 0.003 0.000 0.197 113 K C 2.076 178.643 176.600 -0.056 0.000 1.041 113 K CA 0.445 56.731 56.287 -0.003 0.000 0.970 113 K CB -0.057 32.464 32.500 0.035 0.000 0.773 113 K HN 0.255 nan 8.250 nan 0.000 0.479 114 M N 1.348 120.869 119.600 -0.131 0.000 2.557 114 M HA -0.055 4.427 4.480 0.003 0.000 0.259 114 M C 0.894 177.134 176.300 -0.099 0.000 1.086 114 M CA 1.372 56.574 55.300 -0.163 0.000 1.096 114 M CB -0.368 32.057 32.600 -0.290 0.000 1.424 114 M HN 0.102 nan 8.290 nan 0.000 0.488 115 N N -0.641 118.030 118.700 -0.048 0.000 2.166 115 N HA -0.108 4.633 4.740 0.003 0.000 0.186 115 N C 1.685 177.188 175.510 -0.011 0.000 1.019 115 N CA 1.070 54.119 53.050 -0.001 0.000 0.856 115 N CB -0.344 38.162 38.487 0.032 0.000 0.993 115 N HN 0.555 nan 8.380 nan 0.000 0.426 116 G N 1.700 110.488 108.800 -0.021 0.000 2.453 116 G HA2 -0.146 3.815 3.960 0.003 0.000 0.215 116 G HA3 -0.146 3.815 3.960 0.003 0.000 0.215 116 G C -0.806 174.068 174.900 -0.043 0.000 1.201 116 G CA 0.569 45.657 45.100 -0.020 0.000 0.784 116 G HN 0.245 nan 8.290 nan 0.000 0.545 117 P HA -0.088 nan 4.420 nan 0.000 0.215 117 P C 1.945 179.176 177.300 -0.115 0.000 1.157 117 P CA 0.894 63.933 63.100 -0.102 0.000 0.874 117 P CB -0.077 31.539 31.700 -0.140 0.000 0.790 118 I N -0.485 120.009 120.570 -0.126 0.000 2.163 118 I HA -0.283 3.889 4.170 0.003 0.000 0.243 118 I C 2.511 178.546 176.117 -0.137 0.000 1.085 118 I CA 1.577 62.766 61.300 -0.184 0.000 1.347 118 I CB -0.542 37.350 38.000 -0.180 0.000 1.044 118 I HN -0.043 nan 8.210 nan 0.000 0.408 119 K N 1.544 121.911 120.400 -0.055 0.000 2.063 119 K HA -0.227 4.094 4.320 0.003 0.000 0.208 119 K C 2.118 178.711 176.600 -0.011 0.000 1.048 119 K CA 1.618 57.903 56.287 -0.004 0.000 0.928 119 K CB 0.014 32.528 32.500 0.023 0.000 0.713 119 K HN 0.224 nan 8.250 nan 0.000 0.442 120 K N 0.161 120.542 120.400 -0.031 0.000 2.025 120 K HA -0.082 4.239 4.320 0.003 0.000 0.207 120 K C 2.064 178.640 176.600 -0.040 0.000 1.049 120 K CA 1.399 57.669 56.287 -0.028 0.000 0.933 120 K CB -0.043 32.436 32.500 -0.035 0.000 0.714 120 K HN -0.009 nan 8.250 nan 0.000 0.438 121 V N 1.645 121.514 119.914 -0.075 0.000 2.343 121 V HA -0.233 3.888 4.120 0.003 0.000 0.247 121 V C 2.206 178.260 176.094 -0.067 0.000 1.051 121 V CA 1.301 63.547 62.300 -0.089 0.000 1.036 121 V CB -0.378 31.360 31.823 -0.141 0.000 0.654 121 V HN 0.212 nan 8.190 nan 0.000 0.451 122 L N 0.693 121.871 121.223 -0.074 0.000 1.989 122 L HA -0.120 4.222 4.340 0.003 0.000 0.211 122 L C 2.575 179.514 176.870 0.114 0.000 1.071 122 L CA 2.418 57.260 54.840 0.003 0.000 0.749 122 L CB -1.297 40.760 42.059 -0.004 0.000 0.890 122 L HN 0.290 nan 8.230 nan 0.000 0.431 123 A N -1.291 121.571 122.820 0.070 0.000 2.019 123 A HA -0.206 4.115 4.320 0.003 0.000 0.219 123 A C 2.416 180.014 177.584 0.023 0.000 1.164 123 A CA 1.831 53.903 52.037 0.058 0.000 0.644 123 A CB -0.881 18.143 19.000 0.040 0.000 0.805 123 A HN 0.609 nan 8.150 nan 0.000 0.449 124 S N -1.103 114.603 115.700 0.010 0.000 2.481 124 S HA -0.009 4.462 4.470 0.003 0.000 0.231 124 S C 1.172 175.767 174.600 -0.009 0.000 0.996 124 S CA 0.977 59.172 58.200 -0.009 0.000 0.942 124 S CB -0.019 63.167 63.200 -0.022 0.000 0.768 124 S HN 0.384 nan 8.310 nan 0.000 0.520 125 K N 1.458 121.875 120.400 0.028 0.000 2.455 125 K HA 0.307 4.629 4.320 0.003 0.000 0.206 125 K C 0.010 176.547 176.600 -0.106 0.000 1.027 125 K CA -0.205 56.101 56.287 0.032 0.000 1.113 125 K CB -0.381 32.221 32.500 0.170 0.000 0.850 125 K HN 0.408 nan 8.250 nan 0.000 0.503 126 N N 0.413 119.037 118.700 -0.127 0.000 2.829 126 N HA -0.176 4.566 4.740 0.003 0.000 0.250 126 N C -1.178 174.085 175.510 -0.412 0.000 1.090 126 N CA 0.459 53.355 53.050 -0.255 0.000 0.781 126 N CB -1.044 37.247 38.487 -0.325 0.000 1.124 126 N HN 0.079 nan 8.380 nan 0.000 0.559 127 F N 1.144 121.041 119.950 -0.088 0.000 2.388 127 F HA 0.502 5.031 4.527 0.004 0.000 0.358 127 F C 1.473 177.336 175.800 0.105 0.000 1.122 127 F CA -0.156 57.779 58.000 -0.107 0.000 1.056 127 F CB 1.338 40.173 39.000 -0.276 0.000 1.155 127 F HN -0.069 nan 8.300 nan 0.000 0.461 128 G N 1.869 110.893 108.800 0.374 0.000 2.509 128 G HA2 0.076 4.038 3.960 0.003 0.000 0.269 128 G HA3 0.076 4.038 3.960 0.003 0.000 0.269 128 G C 0.445 175.517 174.900 0.286 0.000 1.416 128 G CA -0.368 44.895 45.100 0.270 0.000 1.052 128 G HN 0.511 nan 8.290 nan 0.000 0.542 129 D N -0.656 119.844 120.400 0.167 0.000 2.149 129 D HA -0.158 4.483 4.640 0.003 0.000 0.194 129 D C 2.161 178.521 176.300 0.101 0.000 1.001 129 D CA 1.349 55.420 54.000 0.120 0.000 0.849 129 D CB 0.004 40.847 40.800 0.072 0.000 0.939 129 D HN 0.507 nan 8.370 nan 0.000 0.449 130 K N -0.424 120.008 120.400 0.053 0.000 2.074 130 K HA -0.227 4.095 4.320 0.003 0.000 0.209 130 K C 1.878 178.386 176.600 -0.152 0.000 1.048 130 K CA 1.303 57.526 56.287 -0.105 0.000 0.926 130 K CB -0.230 32.123 32.500 -0.244 0.000 0.713 130 K HN 0.244 nan 8.250 nan 0.000 0.444 131 Y N 0.091 120.499 120.300 0.180 0.000 2.286 131 Y HA 0.015 4.567 4.550 0.002 0.000 0.293 131 Y C 2.449 178.521 175.900 0.287 0.000 1.124 131 Y CA 0.921 59.166 58.100 0.242 0.000 1.178 131 Y CB -0.429 38.217 38.460 0.310 0.000 1.010 131 Y HN 0.186 nan 8.280 nan 0.000 0.536 132 A N 0.608 123.633 122.820 0.342 0.000 1.908 132 A HA -0.257 4.064 4.320 0.003 0.000 0.218 132 A C 1.902 179.613 177.584 0.211 0.000 1.181 132 A CA 2.174 54.364 52.037 0.255 0.000 0.627 132 A CB -1.025 18.072 19.000 0.161 0.000 0.818 132 A HN 0.625 nan 8.150 nan 0.000 0.445 133 N N -0.069 118.711 118.700 0.134 0.000 2.188 133 N HA -0.029 4.712 4.740 0.003 0.000 0.184 133 N C 1.952 177.494 175.510 0.053 0.000 1.018 133 N CA 0.861 53.955 53.050 0.073 0.000 0.858 133 N CB -0.231 38.272 38.487 0.028 0.000 0.989 133 N HN 0.514 nan 8.380 nan 0.000 0.426 134 A N 0.666 123.515 122.820 0.048 0.000 1.877 134 A HA -0.141 4.180 4.320 0.003 0.000 0.216 134 A C 1.664 179.197 177.584 -0.084 0.000 1.186 134 A CA 1.093 53.100 52.037 -0.049 0.000 0.620 134 A CB -1.025 17.927 19.000 -0.080 0.000 0.822 134 A HN 0.418 nan 8.150 nan 0.000 0.443 135 W N -0.289 121.020 121.300 0.015 0.000 2.374 135 W HA 0.007 4.668 4.660 0.002 0.000 0.288 135 W C 2.708 179.223 176.519 -0.007 0.000 1.218 135 W CA 1.390 58.738 57.345 0.006 0.000 1.245 135 W CB -0.145 29.331 29.460 0.026 0.000 1.126 135 W HN 0.401 nan 8.180 nan 0.000 0.545 136 A N 0.165 123.100 122.820 0.191 0.000 1.972 136 A HA -0.182 4.139 4.320 0.003 0.000 0.219 136 A C 2.043 179.651 177.584 0.040 0.000 1.169 136 A CA 1.390 53.494 52.037 0.112 0.000 0.635 136 A CB -0.443 18.608 19.000 0.085 0.000 0.810 136 A HN 0.064 nan 8.150 nan 0.000 0.446 137 K N -0.669 119.725 120.400 -0.010 0.000 2.097 137 K HA -0.084 4.237 4.320 0.003 0.000 0.205 137 K C 1.881 178.416 176.600 -0.108 0.000 1.050 137 K CA 1.159 57.408 56.287 -0.063 0.000 0.938 137 K CB -0.700 31.745 32.500 -0.091 0.000 0.718 137 K HN 0.465 nan 8.250 nan 0.000 0.442 138 L N 1.112 122.248 121.223 -0.144 0.000 2.056 138 L HA -0.110 4.231 4.340 0.003 0.000 0.207 138 L C 2.117 178.893 176.870 -0.157 0.000 1.078 138 L CA 1.293 56.003 54.840 -0.217 0.000 0.749 138 L CB -0.417 41.454 42.059 -0.313 0.000 0.901 138 L HN -0.170 nan 8.230 nan 0.000 0.433 139 V N 0.236 120.148 119.914 -0.003 0.000 2.407 139 V HA -0.297 3.824 4.120 0.003 0.000 0.248 139 V C 2.810 178.925 176.094 0.034 0.000 1.055 139 V CA 1.562 63.925 62.300 0.105 0.000 1.049 139 V CB -1.419 30.517 31.823 0.189 0.000 0.662 139 V HN 0.609 nan 8.190 nan 0.000 0.455 140 A N -0.208 122.605 122.820 -0.012 0.000 1.978 140 A HA -0.155 4.166 4.320 0.003 0.000 0.220 140 A C 2.377 179.892 177.584 -0.114 0.000 1.170 140 A CA 1.968 53.981 52.037 -0.040 0.000 0.636 140 A CB -0.595 18.382 19.000 -0.038 0.000 0.810 140 A HN 0.370 nan 8.150 nan 0.000 0.448 141 V N -0.391 119.416 119.914 -0.178 0.000 2.343 141 V HA -0.234 3.887 4.120 0.003 0.000 0.247 141 V C 2.551 178.467 176.094 -0.297 0.000 1.051 141 V CA 2.048 64.199 62.300 -0.249 0.000 1.036 141 V CB -0.815 30.811 31.823 -0.329 0.000 0.654 141 V HN 0.396 nan 8.190 nan 0.000 0.451 142 V N -0.518 119.184 119.914 -0.354 0.000 2.358 142 V HA -0.292 3.830 4.120 0.003 0.000 0.246 142 V C 2.435 178.293 176.094 -0.393 0.000 1.047 142 V CA 1.872 63.905 62.300 -0.445 0.000 1.035 142 V CB -0.821 30.625 31.823 -0.630 0.000 0.658 142 V HN 0.552 nan 8.190 nan 0.000 0.452 143 Q N 0.155 119.794 119.800 -0.268 0.000 2.152 143 Q HA -0.215 4.126 4.340 0.003 0.000 0.206 143 Q C 2.362 178.282 176.000 -0.133 0.000 0.985 143 Q CA 1.824 57.531 55.803 -0.160 0.000 0.863 143 Q CB -0.450 28.277 28.738 -0.019 0.000 0.904 143 Q HN 0.683 nan 8.270 nan 0.000 0.422 144 A N 0.556 123.296 122.820 -0.134 0.000 2.070 144 A HA -0.021 4.300 4.320 0.003 0.000 0.220 144 A C 2.033 179.548 177.584 -0.114 0.000 1.159 144 A CA 1.410 53.383 52.037 -0.107 0.000 0.656 144 A CB -0.317 18.615 19.000 -0.113 0.000 0.800 144 A HN 0.373 nan 8.150 nan 0.000 0.453 145 A N -1.163 121.565 122.820 -0.154 0.000 2.267 145 A HA 0.530 4.852 4.320 0.003 0.000 0.213 145 A C 0.924 178.447 177.584 -0.102 0.000 1.192 145 A CA -0.186 51.772 52.037 -0.131 0.000 0.851 145 A CB -0.120 18.787 19.000 -0.154 0.000 0.881 145 A HN 0.407 nan 8.150 nan 0.000 0.494 146 L N 0.000 121.152 121.223 -0.118 0.000 2.949 146 L HA 0.000 4.342 4.340 0.003 0.000 0.249 146 L CA 0.000 54.787 54.840 -0.089 0.000 0.813 146 L CB 0.000 41.987 42.059 -0.120 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502