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 2aur_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVIGSDKKG NGVALMTTLF ADNQETIGYF DATA SEQUENCE KRLGDVSQGM ANDKLRGHSI TLMYALQNFI DQLDNPDDLV CVVEKVAVNH DATA SEQUENCE ITRKISAAEF GKINGPIKKV 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 0.000 174.593 174.600 -0.012 0.000 1.055 2 S CA 0.000 58.225 58.200 0.041 0.000 1.107 2 S CB 0.000 63.288 63.200 0.146 0.000 0.593 3 V N 1.106 120.955 119.914 -0.108 0.000 2.469 3 V HA -0.121 4.001 4.120 0.003 0.000 0.251 3 V C 1.755 177.665 176.094 -0.306 0.000 1.064 3 V CA 1.995 64.128 62.300 -0.278 0.000 1.066 3 V CB -1.171 30.381 31.823 -0.452 0.000 0.667 3 V HN 0.823 nan 8.190 nan 0.000 0.461 4 Y N 0.288 120.548 120.300 -0.067 0.000 2.314 4 Y HA -0.088 4.463 4.550 0.001 0.000 0.293 4 Y C 2.505 178.370 175.900 -0.058 0.000 1.129 4 Y CA 1.513 59.576 58.100 -0.062 0.000 1.201 4 Y CB -0.424 38.007 38.460 -0.049 0.000 0.999 4 Y HN 0.331 nan 8.280 nan 0.000 0.541 5 D N -0.295 120.160 120.400 0.092 0.000 2.194 5 D HA -0.040 4.602 4.640 0.003 0.000 0.204 5 D C 2.216 178.508 176.300 -0.013 0.000 0.964 5 D CA 1.124 55.145 54.000 0.034 0.000 0.846 5 D CB -0.214 40.603 40.800 0.028 0.000 0.962 5 D HN 0.347 nan 8.370 nan 0.000 0.490 6 A N 1.335 124.130 122.820 -0.043 0.000 1.930 6 A HA 0.025 4.347 4.320 0.003 0.000 0.217 6 A C 2.317 179.846 177.584 -0.091 0.000 1.175 6 A CA 1.726 53.720 52.037 -0.071 0.000 0.627 6 A CB -0.498 18.444 19.000 -0.097 0.000 0.815 6 A HN 0.211 nan 8.150 nan 0.000 0.443 7 A N -0.183 122.572 122.820 -0.110 0.000 2.019 7 A HA 0.212 4.534 4.320 0.003 0.000 0.219 7 A C 2.323 179.860 177.584 -0.079 0.000 1.164 7 A CA 1.726 53.690 52.037 -0.121 0.000 0.644 7 A CB -0.750 18.167 19.000 -0.139 0.000 0.805 7 A HN 1.030 nan 8.150 nan 0.000 0.449 8 A N -1.210 121.582 122.820 -0.047 0.000 2.168 8 A HA -0.049 4.273 4.320 0.003 0.000 0.215 8 A C 1.856 179.416 177.584 -0.041 0.000 1.152 8 A CA 1.099 53.116 52.037 -0.033 0.000 0.716 8 A CB -0.247 18.746 19.000 -0.012 0.000 0.794 8 A HN 0.455 nan 8.150 nan 0.000 0.465 9 Q N -0.296 119.474 119.800 -0.050 0.000 2.435 9 Q HA 0.107 4.449 4.340 0.003 0.000 0.207 9 Q C 0.264 176.227 176.000 -0.061 0.000 0.956 9 Q CA 0.404 56.177 55.803 -0.050 0.000 0.917 9 Q CB -0.305 28.404 28.738 -0.049 0.000 0.997 9 Q HN 0.630 nan 8.270 nan 0.000 0.497 10 L N 3.093 124.271 121.223 -0.076 0.000 2.415 10 L HA 0.071 4.413 4.340 0.003 0.000 0.269 10 L C 0.834 177.662 176.870 -0.071 0.000 1.244 10 L CA -0.326 54.461 54.840 -0.089 0.000 1.113 10 L CB -0.563 41.428 42.059 -0.113 0.000 1.352 10 L HN 0.063 nan 8.230 nan 0.000 0.433 11 T N -1.538 112.980 114.554 -0.061 0.000 2.698 11 T HA 0.318 4.670 4.350 0.003 0.000 0.295 11 T C 1.473 176.145 174.700 -0.047 0.000 1.007 11 T CA -0.036 62.036 62.100 -0.047 0.000 0.980 11 T CB 1.443 70.287 68.868 -0.040 0.000 1.036 11 T HN 0.417 nan 8.240 nan 0.000 0.526 12 A N 0.686 123.485 122.820 -0.035 0.000 1.851 12 A HA -0.131 4.191 4.320 0.003 0.000 0.216 12 A C 2.132 179.699 177.584 -0.030 0.000 1.195 12 A CA 1.912 53.932 52.037 -0.029 0.000 0.622 12 A CB -1.209 17.779 19.000 -0.019 0.000 0.831 12 A HN 0.937 nan 8.150 nan 0.000 0.444 13 D N -0.504 119.877 120.400 -0.030 0.000 2.219 13 D HA -0.064 4.578 4.640 0.003 0.000 0.205 13 D C 2.063 178.335 176.300 -0.047 0.000 0.970 13 D CA 1.252 55.234 54.000 -0.031 0.000 0.851 13 D CB -0.153 40.627 40.800 -0.033 0.000 0.943 13 D HN 0.233 nan 8.370 nan 0.000 0.488 14 V N 1.505 121.382 119.914 -0.062 0.000 2.358 14 V HA -0.218 3.904 4.120 0.003 0.000 0.246 14 V C 2.350 178.382 176.094 -0.105 0.000 1.047 14 V CA 1.470 63.718 62.300 -0.087 0.000 1.035 14 V CB -0.280 31.488 31.823 -0.093 0.000 0.658 14 V HN 0.160 nan 8.190 nan 0.000 0.452 15 K N 0.155 120.501 120.400 -0.091 0.000 2.097 15 K HA -0.203 4.119 4.320 0.003 0.000 0.205 15 K C 2.218 178.784 176.600 -0.057 0.000 1.050 15 K CA 1.274 57.502 56.287 -0.098 0.000 0.938 15 K CB -0.175 32.278 32.500 -0.078 0.000 0.718 15 K HN 0.223 nan 8.250 nan 0.000 0.442 16 K N 1.831 122.219 120.400 -0.020 0.000 2.057 16 K HA -0.141 4.181 4.320 0.003 0.000 0.206 16 K C 1.411 178.059 176.600 0.080 0.000 1.050 16 K CA 1.717 58.021 56.287 0.028 0.000 0.935 16 K CB -0.161 32.359 32.500 0.033 0.000 0.715 16 K HN 0.003 nan 8.250 nan 0.000 0.439 17 D N 0.180 120.624 120.400 0.072 0.000 2.178 17 D HA -0.106 4.536 4.640 0.003 0.000 0.202 17 D C 1.858 178.288 176.300 0.215 0.000 0.974 17 D CA 0.889 55.017 54.000 0.213 0.000 0.841 17 D CB 0.008 40.819 40.800 0.018 0.000 0.953 17 D HN 0.223 nan 8.370 nan 0.000 0.478 18 L N 0.259 121.464 121.223 -0.031 0.000 2.056 18 L HA -0.074 4.268 4.340 0.003 0.000 0.207 18 L C 2.582 179.459 176.870 0.012 0.000 1.078 18 L CA 0.942 55.648 54.840 -0.223 0.000 0.749 18 L CB -0.135 41.618 42.059 -0.510 0.000 0.901 18 L HN -0.078 nan 8.230 nan 0.000 0.433 19 R N -0.154 120.371 120.500 0.041 0.000 2.075 19 R HA -0.132 4.210 4.340 0.003 0.000 0.232 19 R C 1.905 178.303 176.300 0.164 0.000 1.126 19 R CA 1.392 57.565 56.100 0.122 0.000 0.963 19 R CB -0.335 30.013 30.300 0.080 0.000 0.858 19 R HN 0.352 nan 8.270 nan 0.000 0.435 20 D N 0.299 120.789 120.400 0.150 0.000 2.117 20 D HA -0.128 4.514 4.640 0.003 0.000 0.197 20 D C 2.069 178.377 176.300 0.014 0.000 0.987 20 D CA 1.913 55.999 54.000 0.145 0.000 0.829 20 D CB -0.191 40.754 40.800 0.242 0.000 0.961 20 D HN 0.225 nan 8.370 nan 0.000 0.460 21 S N -0.291 115.306 115.700 -0.171 0.000 2.387 21 S HA -0.131 4.341 4.470 0.003 0.000 0.226 21 S C 2.037 176.501 174.600 -0.226 0.000 1.026 21 S CA 0.269 58.002 58.200 -0.777 0.000 0.972 21 S CB -0.930 61.819 63.200 -0.751 0.000 0.814 21 S HN 0.505 nan 8.310 nan 0.000 0.477 22 W N 2.831 124.133 121.300 0.002 0.000 2.402 22 W HA -0.038 4.624 4.660 0.004 0.000 0.286 22 W C 2.046 178.567 176.519 0.002 0.000 1.221 22 W CA 1.450 58.851 57.345 0.093 0.000 1.257 22 W CB -0.212 29.370 29.460 0.203 0.000 1.120 22 W HN 0.384 nan 8.180 nan 0.000 0.551 23 K N 0.356 120.760 120.400 0.006 0.000 2.160 23 K HA -0.211 4.111 4.320 0.003 0.000 0.206 23 K C 1.669 178.167 176.600 -0.169 0.000 1.047 23 K CA 1.891 58.133 56.287 -0.074 0.000 0.930 23 K CB -0.153 32.369 32.500 0.036 0.000 0.720 23 K HN 0.077 nan 8.250 nan 0.000 0.450 24 V N 0.817 120.647 119.914 -0.141 0.000 2.492 24 V HA -0.150 3.972 4.120 0.003 0.000 0.241 24 V C 2.210 178.157 176.094 -0.245 0.000 1.041 24 V CA 0.773 63.011 62.300 -0.103 0.000 1.057 24 V CB -0.178 31.725 31.823 0.133 0.000 0.711 24 V HN 0.243 nan 8.190 nan 0.000 0.468 25 I N 1.636 122.000 120.570 -0.343 0.000 2.179 25 I HA -0.134 4.038 4.170 0.003 0.000 0.242 25 I C 2.509 178.176 176.117 -0.750 0.000 1.088 25 I CA 2.132 63.166 61.300 -0.443 0.000 1.357 25 I CB -1.807 35.960 38.000 -0.388 0.000 1.051 25 I HN 0.416 nan 8.210 nan 0.000 0.409 26 G N -0.517 107.462 108.800 -1.369 0.000 2.776 26 G HA2 -0.112 3.850 3.960 0.003 0.000 0.209 26 G HA3 -0.112 3.850 3.960 0.003 0.000 0.209 26 G C 1.730 176.169 174.900 -0.769 0.000 1.145 26 G CA 0.532 44.606 45.100 -1.709 0.000 0.791 26 G HN 0.329 nan 8.290 nan 0.000 0.530 27 S N -0.203 115.185 115.700 -0.520 0.000 2.387 27 S HA -0.043 4.429 4.470 0.003 0.000 0.226 27 S C 0.956 175.417 174.600 -0.231 0.000 1.026 27 S CA 0.807 58.831 58.200 -0.292 0.000 0.972 27 S CB 0.053 63.129 63.200 -0.206 0.000 0.814 27 S HN 0.438 nan 8.310 nan 0.000 0.477 28 D N 0.602 120.852 120.400 -0.249 0.000 2.517 28 D HA 0.271 4.913 4.640 0.003 0.000 0.301 28 D C 0.688 176.866 176.300 -0.203 0.000 1.202 28 D CA -0.181 53.710 54.000 -0.181 0.000 0.910 28 D CB 0.133 40.850 40.800 -0.139 0.000 1.021 28 D HN 0.017 nan 8.370 nan 0.000 0.499 29 K N 0.831 121.095 120.400 -0.226 0.000 2.074 29 K HA -0.208 4.114 4.320 0.003 0.000 0.209 29 K C 1.741 178.260 176.600 -0.136 0.000 1.048 29 K CA 1.091 57.244 56.287 -0.224 0.000 0.926 29 K CB 0.279 32.602 32.500 -0.294 0.000 0.713 29 K HN 0.208 nan 8.250 nan 0.000 0.444 30 K N 0.482 120.829 120.400 -0.089 0.000 2.001 30 K HA -0.124 4.198 4.320 0.003 0.000 0.208 30 K C 2.238 178.803 176.600 -0.060 0.000 1.048 30 K CA 1.607 57.864 56.287 -0.050 0.000 0.932 30 K CB -0.337 32.149 32.500 -0.023 0.000 0.715 30 K HN 0.200 nan 8.250 nan 0.000 0.437 31 G N 0.661 109.418 108.800 -0.072 0.000 2.480 31 G HA2 -0.292 3.670 3.960 0.003 0.000 0.216 31 G HA3 -0.292 3.670 3.960 0.003 0.000 0.216 31 G C 1.113 175.962 174.900 -0.085 0.000 1.200 31 G CA 1.319 46.377 45.100 -0.070 0.000 0.782 31 G HN 0.460 nan 8.290 nan 0.000 0.554 32 N N 0.473 119.103 118.700 -0.116 0.000 2.244 32 N HA -0.007 4.736 4.740 0.003 0.000 0.183 32 N C 2.349 177.785 175.510 -0.123 0.000 1.016 32 N CA 0.551 53.523 53.050 -0.131 0.000 0.866 32 N CB -0.160 38.219 38.487 -0.179 0.000 0.980 32 N HN 0.344 nan 8.380 nan 0.000 0.430 33 G N 0.821 109.553 108.800 -0.113 0.000 2.418 33 G HA2 -0.196 3.766 3.960 0.003 0.000 0.217 33 G HA3 -0.196 3.766 3.960 0.003 0.000 0.217 33 G C 1.550 176.399 174.900 -0.086 0.000 1.158 33 G CA 0.582 45.623 45.100 -0.099 0.000 0.771 33 G HN 0.120 nan 8.290 nan 0.000 0.545 34 V N 1.316 121.192 119.914 -0.062 0.000 2.453 34 V HA -0.019 4.103 4.120 0.003 0.000 0.247 34 V C 3.271 179.330 176.094 -0.058 0.000 1.048 34 V CA 1.732 64.008 62.300 -0.040 0.000 1.049 34 V CB -0.524 31.290 31.823 -0.017 0.000 0.672 34 V HN 0.467 nan 8.190 nan 0.000 0.457 35 A N -0.250 122.528 122.820 -0.071 0.000 1.933 35 A HA -0.195 4.127 4.320 0.003 0.000 0.218 35 A C 2.148 179.670 177.584 -0.104 0.000 1.175 35 A CA 1.931 53.923 52.037 -0.075 0.000 0.628 35 A CB -0.516 18.438 19.000 -0.077 0.000 0.814 35 A HN 0.427 nan 8.150 nan 0.000 0.444 36 L N -0.908 120.238 121.223 -0.128 0.000 1.994 36 L HA -0.159 4.183 4.340 0.003 0.000 0.208 36 L C 2.511 179.245 176.870 -0.227 0.000 1.071 36 L CA 1.989 56.731 54.840 -0.164 0.000 0.745 36 L CB -0.460 41.500 42.059 -0.164 0.000 0.892 36 L HN 0.293 nan 8.230 nan 0.000 0.431 37 M N -0.911 118.543 119.600 -0.244 0.000 2.159 37 M HA -0.143 4.339 4.480 0.003 0.000 0.263 37 M C 2.324 178.306 176.300 -0.530 0.000 1.063 37 M CA 2.106 57.134 55.300 -0.453 0.000 1.110 37 M CB -1.881 30.559 32.600 -0.267 0.000 1.374 37 M HN 0.560 nan 8.290 nan 0.000 0.411 38 T N -2.814 111.639 114.554 -0.170 0.000 2.821 38 T HA -0.089 4.263 4.350 0.003 0.000 0.267 38 T C 1.786 176.457 174.700 -0.049 0.000 1.046 38 T CA 1.901 63.998 62.100 -0.004 0.000 1.139 38 T CB -0.871 68.012 68.868 0.025 0.000 0.871 38 T HN 0.280 nan 8.240 nan 0.000 0.454 39 T N 2.167 116.654 114.554 -0.110 0.000 2.821 39 T HA 0.084 4.436 4.350 0.003 0.000 0.267 39 T C 1.773 176.407 174.700 -0.109 0.000 1.046 39 T CA 1.073 63.121 62.100 -0.085 0.000 1.139 39 T CB -0.471 68.343 68.868 -0.090 0.000 0.871 39 T HN 0.259 nan 8.240 nan 0.000 0.454 40 L N 0.681 121.763 121.223 -0.237 0.000 2.017 40 L HA 0.013 4.355 4.340 0.003 0.000 0.208 40 L C 1.826 178.615 176.870 -0.134 0.000 1.073 40 L CA 1.843 56.529 54.840 -0.257 0.000 0.745 40 L CB -0.833 40.945 42.059 -0.468 0.000 0.894 40 L HN 0.129 nan 8.230 nan 0.000 0.432 41 F N 0.022 119.951 119.950 -0.035 0.000 2.293 41 F HA -0.031 4.498 4.527 0.003 0.000 0.300 41 F C 2.467 178.263 175.800 -0.006 0.000 1.086 41 F CA 0.770 58.758 58.000 -0.019 0.000 1.375 41 F CB -1.545 37.422 39.000 -0.054 0.000 1.045 41 F HN 0.227 nan 8.300 nan 0.000 0.516 42 A N -0.154 122.752 122.820 0.144 0.000 1.898 42 A HA -0.078 4.244 4.320 0.003 0.000 0.214 42 A C 1.834 179.454 177.584 0.059 0.000 1.183 42 A CA 1.565 53.653 52.037 0.084 0.000 0.622 42 A CB -0.592 18.437 19.000 0.048 0.000 0.824 42 A HN 0.201 nan 8.150 nan 0.000 0.444 43 D N -0.162 120.261 120.400 0.039 0.000 2.289 43 D HA 0.015 4.657 4.640 0.003 0.000 0.207 43 D C -0.267 176.062 176.300 0.048 0.000 0.966 43 D CA 0.816 54.834 54.000 0.030 0.000 0.868 43 D CB -0.178 40.627 40.800 0.008 0.000 0.943 43 D HN 0.472 nan 8.370 nan 0.000 0.514 44 N N 0.591 119.335 118.700 0.073 0.000 2.733 44 N HA 0.089 4.831 4.740 0.003 0.000 0.271 44 N C 0.736 176.337 175.510 0.151 0.000 1.720 44 N CA -0.189 52.921 53.050 0.100 0.000 0.803 44 N CB 1.155 39.701 38.487 0.098 0.000 1.208 44 N HN -0.192 nan 8.380 nan 0.000 0.498 45 Q N 0.735 120.609 119.800 0.124 0.000 2.217 45 Q HA -0.246 4.096 4.340 0.003 0.000 0.209 45 Q C 1.630 177.700 176.000 0.116 0.000 0.988 45 Q CA 1.340 57.215 55.803 0.121 0.000 0.878 45 Q CB 0.064 28.842 28.738 0.067 0.000 0.909 45 Q HN 0.716 nan 8.270 nan 0.000 0.424 46 E N 0.413 120.674 120.200 0.101 0.000 2.209 46 E HA -0.162 4.190 4.350 0.003 0.000 0.196 46 E C 1.571 178.231 176.600 0.099 0.000 0.993 46 E CA 1.746 58.189 56.400 0.072 0.000 0.819 46 E CB -0.562 29.178 29.700 0.067 0.000 0.745 46 E HN 0.423 nan 8.360 nan 0.000 0.477 47 T N -0.971 113.727 114.554 0.240 0.000 3.085 47 T HA 0.100 4.452 4.350 0.003 0.000 0.263 47 T C 2.103 177.107 174.700 0.506 0.000 1.127 47 T CA 0.354 62.713 62.100 0.433 0.000 1.103 47 T CB -0.470 68.718 68.868 0.533 0.000 0.921 47 T HN 0.149 nan 8.240 nan 0.000 0.510 48 I N 1.776 122.546 120.570 0.333 0.000 2.423 48 I HA -0.063 4.109 4.170 0.003 0.000 0.254 48 I C 2.909 179.089 176.117 0.104 0.000 1.151 48 I CA 1.232 62.644 61.300 0.186 0.000 1.421 48 I CB -0.802 37.171 38.000 -0.045 0.000 1.079 48 I HN 0.446 nan 8.210 nan 0.000 0.431 49 G N 0.150 108.927 108.800 -0.038 0.000 2.462 49 G HA2 -0.258 3.704 3.960 0.003 0.000 0.220 49 G HA3 -0.258 3.704 3.960 0.003 0.000 0.220 49 G C 1.323 176.123 174.900 -0.167 0.000 1.121 49 G CA 0.529 45.536 45.100 -0.156 0.000 0.758 49 G HN 0.328 nan 8.290 nan 0.000 0.559 50 Y N -0.634 119.637 120.300 -0.049 0.000 2.439 50 Y HA 0.213 4.765 4.550 0.004 0.000 0.292 50 Y C 1.187 176.825 175.900 -0.438 0.000 1.130 50 Y CA -0.050 57.885 58.100 -0.276 0.000 1.254 50 Y CB -0.093 38.102 38.460 -0.441 0.000 1.000 50 Y HN 0.187 nan 8.280 nan 0.000 0.554 51 F N -0.454 119.563 119.950 0.113 0.000 2.837 51 F HA 0.246 4.775 4.527 0.004 0.000 0.298 51 F C 1.349 177.112 175.800 -0.061 0.000 1.161 51 F CA -0.718 57.287 58.000 0.008 0.000 1.353 51 F CB -0.200 38.797 39.000 -0.005 0.000 0.951 51 F HN -0.152 nan 8.300 nan 0.000 0.508 52 K N 0.478 120.913 120.400 0.059 0.000 2.089 52 K HA -0.246 4.076 4.320 0.003 0.000 0.210 52 K C 2.219 178.830 176.600 0.017 0.000 1.048 52 K CA 1.455 57.750 56.287 0.013 0.000 0.926 52 K CB -0.138 32.356 32.500 -0.010 0.000 0.714 52 K HN 0.248 nan 8.250 nan 0.000 0.448 53 R N 0.818 121.336 120.500 0.030 0.000 2.127 53 R HA -0.141 4.201 4.340 0.003 0.000 0.238 53 R C 1.726 178.047 176.300 0.035 0.000 1.134 53 R CA 1.069 57.187 56.100 0.028 0.000 0.975 53 R CB -0.103 30.215 30.300 0.031 0.000 0.865 53 R HN 0.059 nan 8.270 nan 0.000 0.447 54 L N -0.168 121.086 121.223 0.052 0.000 2.362 54 L HA 0.080 4.422 4.340 0.003 0.000 0.219 54 L C 1.527 178.394 176.870 -0.005 0.000 1.134 54 L CA 1.606 56.466 54.840 0.033 0.000 0.807 54 L CB -0.664 41.414 42.059 0.032 0.000 0.927 54 L HN 0.527 nan 8.230 nan 0.000 0.447 55 G N -0.766 108.024 108.800 -0.017 0.000 2.498 55 G HA2 -0.322 3.640 3.960 0.003 0.000 0.245 55 G HA3 -0.322 3.640 3.960 0.003 0.000 0.245 55 G C -0.197 174.665 174.900 -0.064 0.000 1.204 55 G CA -0.015 45.066 45.100 -0.032 0.000 0.933 55 G HN 0.202 nan 8.290 nan 0.000 0.574 56 D N 0.907 121.274 120.400 -0.055 0.000 2.398 56 D HA 0.365 5.008 4.640 0.003 0.000 0.250 56 D C 1.648 177.896 176.300 -0.088 0.000 1.287 56 D CA 0.508 54.466 54.000 -0.069 0.000 0.992 56 D CB 0.778 41.551 40.800 -0.044 0.000 1.071 56 D HN 0.379 nan 8.370 nan 0.000 0.514 57 V N 3.217 123.034 119.914 -0.162 0.000 2.867 57 V HA -0.219 3.903 4.120 0.003 0.000 0.260 57 V C 2.235 178.269 176.094 -0.100 0.000 1.099 57 V CA 2.095 64.268 62.300 -0.213 0.000 1.122 57 V CB -0.373 31.096 31.823 -0.590 0.000 0.708 57 V HN 0.658 nan 8.190 nan 0.000 0.490 58 S N -1.202 114.453 115.700 -0.075 0.000 2.515 58 S HA -0.129 4.343 4.470 0.003 0.000 0.231 58 S C 1.657 176.251 174.600 -0.009 0.000 0.987 58 S CA 0.409 58.593 58.200 -0.026 0.000 0.936 58 S CB -0.189 62.995 63.200 -0.027 0.000 0.766 58 S HN 0.576 nan 8.310 nan 0.000 0.528 59 Q N 1.278 121.069 119.800 -0.014 0.000 2.369 59 Q HA 0.182 4.524 4.340 0.003 0.000 0.206 59 Q C 1.798 177.802 176.000 0.006 0.000 0.963 59 Q CA 0.749 56.550 55.803 -0.005 0.000 0.894 59 Q CB -1.074 27.659 28.738 -0.007 0.000 0.965 59 Q HN 0.696 nan 8.270 nan 0.000 0.475 60 G N 1.483 110.293 108.800 0.016 0.000 2.622 60 G HA2 -0.466 3.496 3.960 0.003 0.000 0.307 60 G HA3 -0.466 3.496 3.960 0.003 0.000 0.307 60 G C 0.886 175.800 174.900 0.023 0.000 1.226 60 G CA 0.799 45.915 45.100 0.028 0.000 0.997 60 G HN 0.368 nan 8.290 nan 0.000 0.551 61 M N 1.278 120.887 119.600 0.015 0.000 2.195 61 M HA 0.074 4.556 4.480 0.003 0.000 0.260 61 M C 2.745 179.053 176.300 0.013 0.000 1.066 61 M CA 2.923 58.230 55.300 0.012 0.000 1.089 61 M CB -0.803 31.799 32.600 0.004 0.000 1.377 61 M HN 1.266 nan 8.290 nan 0.000 0.411 62 A N -0.444 122.382 122.820 0.010 0.000 2.067 62 A HA -0.064 4.258 4.320 0.003 0.000 0.219 62 A C 1.264 178.855 177.584 0.011 0.000 1.158 62 A CA 0.815 52.857 52.037 0.009 0.000 0.661 62 A CB -0.859 18.143 19.000 0.004 0.000 0.801 62 A HN 0.592 nan 8.150 nan 0.000 0.452 63 N N 0.918 119.626 118.700 0.015 0.000 2.401 63 N HA 0.014 4.756 4.740 0.003 0.000 0.255 63 N C -0.382 175.146 175.510 0.029 0.000 1.110 63 N CA -0.088 52.972 53.050 0.017 0.000 0.949 63 N CB 0.535 39.029 38.487 0.012 0.000 1.110 63 N HN 0.196 nan 8.380 nan 0.000 0.490 64 D N 3.720 124.136 120.400 0.027 0.000 2.123 64 D HA -0.175 4.467 4.640 0.003 0.000 0.196 64 D C 1.194 177.525 176.300 0.052 0.000 0.992 64 D CA 1.497 55.519 54.000 0.035 0.000 0.833 64 D CB 0.418 41.235 40.800 0.029 0.000 0.954 64 D HN 0.619 nan 8.370 nan 0.000 0.455 65 K N 0.188 120.619 120.400 0.052 0.000 2.026 65 K HA -0.115 4.207 4.320 0.003 0.000 0.208 65 K C 2.160 178.825 176.600 0.108 0.000 1.048 65 K CA 0.432 56.763 56.287 0.073 0.000 0.929 65 K CB -0.225 32.309 32.500 0.058 0.000 0.713 65 K HN 0.022 nan 8.250 nan 0.000 0.439 66 L N 1.532 122.808 121.223 0.089 0.000 2.083 66 L HA -0.134 4.208 4.340 0.003 0.000 0.209 66 L C 2.329 179.280 176.870 0.135 0.000 1.083 66 L CA 1.576 56.488 54.840 0.120 0.000 0.752 66 L CB -0.280 41.829 42.059 0.083 0.000 0.899 66 L HN 0.026 nan 8.230 nan 0.000 0.433 67 R N -0.904 119.650 120.500 0.090 0.000 2.092 67 R HA -0.082 4.260 4.340 0.003 0.000 0.231 67 R C 2.167 178.516 176.300 0.082 0.000 1.119 67 R CA 1.170 57.312 56.100 0.070 0.000 0.970 67 R CB -0.620 29.708 30.300 0.047 0.000 0.864 67 R HN 0.543 nan 8.270 nan 0.000 0.440 68 G N -0.762 108.097 108.800 0.099 0.000 2.402 68 G HA2 -0.326 3.636 3.960 0.003 0.000 0.216 68 G HA3 -0.326 3.636 3.960 0.003 0.000 0.216 68 G C 1.213 176.189 174.900 0.126 0.000 1.162 68 G CA 1.194 46.355 45.100 0.101 0.000 0.777 68 G HN 0.464 nan 8.290 nan 0.000 0.539 69 H N 1.025 120.142 119.070 0.078 0.000 2.299 69 H HA 0.004 4.562 4.556 0.003 0.000 0.302 69 H C 2.770 178.146 175.328 0.080 0.000 1.078 69 H CA 2.002 58.109 56.048 0.097 0.000 1.323 69 H CB -0.173 29.663 29.762 0.124 0.000 1.381 69 H HN 0.257 nan 8.280 nan 0.000 0.498 70 S N 0.188 115.876 115.700 -0.020 0.000 2.359 70 S HA -0.164 4.308 4.470 0.003 0.000 0.224 70 S C 2.301 176.848 174.600 -0.088 0.000 1.035 70 S CA 1.555 59.700 58.200 -0.091 0.000 1.018 70 S CB -0.327 62.871 63.200 -0.004 0.000 0.876 70 S HN 0.405 nan 8.310 nan 0.000 0.448 71 I N 1.407 121.970 120.570 -0.012 0.000 2.142 71 I HA -0.199 3.973 4.170 0.003 0.000 0.240 71 I C 2.553 178.734 176.117 0.107 0.000 1.078 71 I CA 1.339 62.664 61.300 0.042 0.000 1.343 71 I CB -1.063 37.004 38.000 0.112 0.000 1.046 71 I HN 0.274 nan 8.210 nan 0.000 0.405 72 T N 1.561 116.176 114.554 0.101 0.000 2.737 72 T HA -0.234 4.118 4.350 0.003 0.000 0.269 72 T C 1.942 176.670 174.700 0.046 0.000 1.040 72 T CA 1.482 63.658 62.100 0.127 0.000 1.142 72 T CB -0.473 68.426 68.868 0.052 0.000 0.861 72 T HN 0.330 nan 8.240 nan 0.000 0.456 73 L N 0.314 121.472 121.223 -0.109 0.000 2.042 73 L HA -0.111 4.231 4.340 0.003 0.000 0.210 73 L C 2.338 179.163 176.870 -0.075 0.000 1.076 73 L CA 1.433 56.195 54.840 -0.130 0.000 0.749 73 L CB -0.353 41.563 42.059 -0.238 0.000 0.893 73 L HN 0.171 nan 8.230 nan 0.000 0.432 74 M N -1.275 118.291 119.600 -0.056 0.000 2.279 74 M HA -0.225 4.257 4.480 0.003 0.000 0.264 74 M C 2.154 178.424 176.300 -0.051 0.000 1.062 74 M CA 1.648 56.942 55.300 -0.009 0.000 1.099 74 M CB -1.206 31.348 32.600 -0.077 0.000 1.394 74 M HN 0.315 nan 8.290 nan 0.000 0.426 75 Y N 0.077 120.391 120.300 0.025 0.000 2.457 75 Y HA 0.035 4.588 4.550 0.004 0.000 0.292 75 Y C 2.479 178.301 175.900 -0.130 0.000 1.125 75 Y CA 1.030 59.131 58.100 0.001 0.000 1.254 75 Y CB -0.704 37.755 38.460 -0.001 0.000 1.012 75 Y HN 0.247 nan 8.280 nan 0.000 0.555 76 A N -0.170 122.589 122.820 -0.102 0.000 1.897 76 A HA -0.090 4.232 4.320 0.003 0.000 0.215 76 A C 2.160 179.281 177.584 -0.772 0.000 1.181 76 A CA 1.158 52.961 52.037 -0.390 0.000 0.620 76 A CB -0.884 17.907 19.000 -0.347 0.000 0.821 76 A HN 0.428 nan 8.150 nan 0.000 0.443 77 L N -0.880 120.015 121.223 -0.546 0.000 2.083 77 L HA -0.228 4.114 4.340 0.003 0.000 0.209 77 L C 2.843 179.282 176.870 -0.717 0.000 1.083 77 L CA 1.706 56.194 54.840 -0.587 0.000 0.752 77 L CB -0.525 41.295 42.059 -0.399 0.000 0.899 77 L HN 0.496 nan 8.230 nan 0.000 0.433 78 Q N 0.857 120.344 119.800 -0.521 0.000 2.061 78 Q HA -0.253 4.089 4.340 0.003 0.000 0.204 78 Q C 2.004 177.889 176.000 -0.192 0.000 0.984 78 Q CA 2.043 57.671 55.803 -0.292 0.000 0.846 78 Q CB -0.317 28.499 28.738 0.130 0.000 0.902 78 Q HN 0.338 nan 8.270 nan 0.000 0.421 79 N N -0.566 118.044 118.700 -0.150 0.000 2.069 79 N HA -0.166 4.576 4.740 0.003 0.000 0.191 79 N C 1.425 176.964 175.510 0.049 0.000 1.031 79 N CA 1.617 54.637 53.050 -0.049 0.000 0.852 79 N CB -0.390 38.054 38.487 -0.071 0.000 1.018 79 N HN 0.258 nan 8.380 nan 0.000 0.423 80 F N 1.365 121.225 119.950 -0.151 0.000 2.095 80 F HA -0.106 4.422 4.527 0.001 0.000 0.298 80 F C 2.400 178.062 175.800 -0.229 0.000 1.104 80 F CA 0.359 58.252 58.000 -0.178 0.000 1.232 80 F CB -1.028 37.858 39.000 -0.190 0.000 0.987 80 F HN 0.033 nan 8.300 nan 0.000 0.475 81 I N 0.322 120.806 120.570 -0.143 0.000 2.163 81 I HA -0.272 3.900 4.170 0.003 0.000 0.243 81 I C 1.893 177.947 176.117 -0.106 0.000 1.085 81 I CA 1.559 62.717 61.300 -0.237 0.000 1.347 81 I CB -1.301 36.406 38.000 -0.487 0.000 1.044 81 I HN 0.105 nan 8.210 nan 0.000 0.408 82 D N 0.429 120.793 120.400 -0.060 0.000 2.310 82 D HA -0.130 4.512 4.640 0.003 0.000 0.212 82 D C 1.843 178.143 176.300 -0.001 0.000 0.965 82 D CA 0.718 54.715 54.000 -0.005 0.000 0.879 82 D CB -0.010 40.804 40.800 0.024 0.000 0.921 82 D HN 0.403 nan 8.370 nan 0.000 0.510 83 Q N -0.262 119.535 119.800 -0.004 0.000 2.282 83 Q HA 0.187 4.529 4.340 0.003 0.000 0.206 83 Q C 2.184 178.160 176.000 -0.039 0.000 0.878 83 Q CA -0.140 55.657 55.803 -0.009 0.000 0.944 83 Q CB 0.320 29.063 28.738 0.009 0.000 1.100 83 Q HN 0.360 nan 8.270 nan 0.000 0.509 84 L N 0.634 121.823 121.223 -0.056 0.000 2.187 84 L HA -0.205 4.137 4.340 0.003 0.000 0.213 84 L C 1.453 178.290 176.870 -0.055 0.000 1.100 84 L CA 1.053 55.847 54.840 -0.076 0.000 0.765 84 L CB -0.246 41.756 42.059 -0.094 0.000 0.904 84 L HN 0.129 nan 8.230 nan 0.000 0.437 85 D N -0.327 120.052 120.400 -0.035 0.000 2.144 85 D HA -0.108 4.534 4.640 0.003 0.000 0.200 85 D C 1.008 177.294 176.300 -0.023 0.000 0.978 85 D CA 0.989 54.974 54.000 -0.024 0.000 0.833 85 D CB -0.083 40.710 40.800 -0.011 0.000 0.961 85 D HN 0.174 nan 8.370 nan 0.000 0.470 86 N N 0.260 118.946 118.700 -0.023 0.000 2.511 86 N HA 0.121 4.863 4.740 0.003 0.000 0.249 86 N C -2.123 173.368 175.510 -0.030 0.000 0.971 86 N CA -1.826 51.212 53.050 -0.020 0.000 0.938 86 N CB 2.249 40.730 38.487 -0.010 0.000 1.131 86 N HN -0.264 nan 8.380 nan 0.000 0.505 87 P HA -0.083 nan 4.420 nan 0.000 0.216 87 P C 0.547 177.828 177.300 -0.032 0.000 1.150 87 P CA 1.015 64.090 63.100 -0.041 0.000 0.837 87 P CB 0.503 32.189 31.700 -0.024 0.000 0.786 88 D N -0.591 119.805 120.400 -0.006 0.000 2.104 88 D HA -0.158 4.484 4.640 0.003 0.000 0.194 88 D C 1.516 177.810 176.300 -0.010 0.000 0.994 88 D CA 1.184 55.190 54.000 0.010 0.000 0.830 88 D CB -0.698 40.114 40.800 0.020 0.000 0.959 88 D HN 0.205 nan 8.370 nan 0.000 0.452 89 D N 0.216 120.607 120.400 -0.014 0.000 2.149 89 D HA -0.090 4.552 4.640 0.003 0.000 0.201 89 D C 2.233 178.513 176.300 -0.033 0.000 0.972 89 D CA 0.151 54.144 54.000 -0.013 0.000 0.835 89 D CB -0.167 40.631 40.800 -0.002 0.000 0.966 89 D HN 0.125 nan 8.370 nan 0.000 0.476 90 L N 0.809 121.995 121.223 -0.062 0.000 2.083 90 L HA -0.133 4.209 4.340 0.003 0.000 0.209 90 L C 2.122 178.886 176.870 -0.177 0.000 1.083 90 L CA 1.277 56.048 54.840 -0.116 0.000 0.752 90 L CB -0.348 41.623 42.059 -0.146 0.000 0.899 90 L HN -0.163 nan 8.230 nan 0.000 0.433 91 V N -0.360 119.457 119.914 -0.161 0.000 2.283 91 V HA -0.312 3.810 4.120 0.003 0.000 0.243 91 V C 2.845 178.841 176.094 -0.164 0.000 1.039 91 V CA 1.625 63.792 62.300 -0.221 0.000 1.016 91 V CB -0.937 30.737 31.823 -0.248 0.000 0.650 91 V HN 0.829 nan 8.190 nan 0.000 0.449 92 C N -1.027 118.224 119.300 -0.083 0.000 2.419 92 C HA -0.044 4.418 4.460 0.003 0.000 0.281 92 C C 2.509 177.486 174.990 -0.021 0.000 1.336 92 C CA 0.369 59.362 59.018 -0.040 0.000 1.770 92 C CB -1.458 26.279 27.740 -0.006 0.000 1.929 92 C HN 0.318 nan 8.230 nan 0.000 0.509 93 V N 0.961 120.867 119.914 -0.013 0.000 2.488 93 V HA -0.098 4.025 4.120 0.003 0.000 0.246 93 V C 2.807 178.954 176.094 0.088 0.000 1.046 93 V CA 1.933 64.274 62.300 0.069 0.000 1.053 93 V CB -0.298 31.603 31.823 0.130 0.000 0.679 93 V HN 0.538 nan 8.190 nan 0.000 0.458 94 V N -0.265 119.583 119.914 -0.109 0.000 2.379 94 V HA -0.196 3.926 4.120 0.003 0.000 0.245 94 V C 2.350 178.369 176.094 -0.125 0.000 1.044 94 V CA 1.782 63.944 62.300 -0.230 0.000 1.036 94 V CB -0.497 31.050 31.823 -0.461 0.000 0.664 94 V HN 0.593 nan 8.190 nan 0.000 0.453 95 E N 0.046 120.171 120.200 -0.125 0.000 2.150 95 E HA -0.268 4.084 4.350 0.003 0.000 0.193 95 E C 2.169 178.755 176.600 -0.025 0.000 0.985 95 E CA 1.217 57.561 56.400 -0.094 0.000 0.814 95 E CB -0.076 29.567 29.700 -0.095 0.000 0.752 95 E HN 0.413 nan 8.360 nan 0.000 0.466 96 K N 1.024 121.430 120.400 0.011 0.000 2.026 96 K HA -0.135 4.187 4.320 0.003 0.000 0.208 96 K C 1.888 178.540 176.600 0.086 0.000 1.048 96 K CA 1.246 57.562 56.287 0.048 0.000 0.929 96 K CB -0.492 32.044 32.500 0.061 0.000 0.713 96 K HN -0.058 nan 8.250 nan 0.000 0.439 97 V N 1.109 121.103 119.914 0.132 0.000 2.427 97 V HA -0.192 3.930 4.120 0.003 0.000 0.248 97 V C 2.389 178.612 176.094 0.214 0.000 1.051 97 V CA 1.842 64.265 62.300 0.206 0.000 1.048 97 V CB -0.921 31.081 31.823 0.298 0.000 0.666 97 V HN 0.512 nan 8.190 nan 0.000 0.456 98 A N 0.045 122.898 122.820 0.055 0.000 1.908 98 A HA -0.174 4.148 4.320 0.003 0.000 0.218 98 A C 2.397 180.025 177.584 0.072 0.000 1.181 98 A CA 2.080 54.107 52.037 -0.017 0.000 0.627 98 A CB -0.734 18.192 19.000 -0.125 0.000 0.818 98 A HN 0.331 nan 8.150 nan 0.000 0.445 99 V N 1.215 121.163 119.914 0.056 0.000 2.222 99 V HA -0.389 3.733 4.120 0.003 0.000 0.252 99 V C 2.327 178.449 176.094 0.046 0.000 1.060 99 V CA 2.435 64.759 62.300 0.041 0.000 1.027 99 V CB -1.054 30.789 31.823 0.033 0.000 0.644 99 V HN 0.604 nan 8.190 nan 0.000 0.448 100 N N -0.792 117.941 118.700 0.054 0.000 2.223 100 N HA -0.157 4.585 4.740 0.003 0.000 0.185 100 N C 1.695 177.153 175.510 -0.088 0.000 1.016 100 N CA 1.587 54.622 53.050 -0.025 0.000 0.863 100 N CB -0.421 38.029 38.487 -0.062 0.000 0.983 100 N HN 0.687 nan 8.380 nan 0.000 0.429 101 H N 0.293 119.364 119.070 0.002 0.000 2.428 101 H HA 0.168 4.726 4.556 0.003 0.000 0.296 101 H C 2.053 177.354 175.328 -0.044 0.000 1.062 101 H CA 0.660 56.700 56.048 -0.013 0.000 1.350 101 H CB 0.004 29.772 29.762 0.009 0.000 1.403 101 H HN 0.172 nan 8.280 nan 0.000 0.533 102 I N -0.144 120.465 120.570 0.066 0.000 2.315 102 I HA -0.225 3.947 4.170 0.003 0.000 0.248 102 I C 1.850 177.970 176.117 0.005 0.000 1.117 102 I CA 1.307 62.618 61.300 0.018 0.000 1.404 102 I CB -0.240 37.763 38.000 0.005 0.000 1.071 102 I HN 0.244 nan 8.210 nan 0.000 0.419 103 T N 0.524 115.077 114.554 -0.003 0.000 2.881 103 T HA -0.106 4.246 4.350 0.003 0.000 0.270 103 T C 1.751 176.440 174.700 -0.017 0.000 1.068 103 T CA 1.078 63.172 62.100 -0.010 0.000 1.131 103 T CB -0.212 68.646 68.868 -0.016 0.000 0.871 103 T HN 0.342 nan 8.240 nan 0.000 0.479 104 R N 0.788 121.265 120.500 -0.038 0.000 2.317 104 R HA 0.201 4.543 4.340 0.003 0.000 0.208 104 R C 0.207 176.493 176.300 -0.023 0.000 0.914 104 R CA -0.013 56.057 56.100 -0.049 0.000 1.060 104 R CB 0.091 30.312 30.300 -0.130 0.000 1.015 104 R HN 0.285 nan 8.270 nan 0.000 0.498 105 K N 0.999 121.395 120.400 -0.006 0.000 3.125 105 K HA -0.143 4.179 4.320 0.003 0.000 0.268 105 K C -0.567 176.028 176.600 -0.009 0.000 1.078 105 K CA 0.494 56.792 56.287 0.018 0.000 0.775 105 K CB -1.082 31.454 32.500 0.059 0.000 1.253 105 K HN 0.164 nan 8.250 nan 0.000 0.486 106 I N 1.843 122.381 120.570 -0.053 0.000 2.312 106 I HA 0.046 4.218 4.170 0.003 0.000 0.291 106 I C 1.465 177.588 176.117 0.011 0.000 1.031 106 I CA 0.018 61.268 61.300 -0.083 0.000 1.293 106 I CB 0.896 38.881 38.000 -0.024 0.000 1.403 106 I HN 0.231 nan 8.210 nan 0.000 0.484 107 S N 5.111 120.832 115.700 0.035 0.000 2.645 107 S HA 0.500 4.972 4.470 0.003 0.000 0.266 107 S C 1.274 175.915 174.600 0.069 0.000 1.258 107 S CA -0.055 58.172 58.200 0.045 0.000 0.990 107 S CB 1.614 64.849 63.200 0.058 0.000 0.967 107 S HN 0.673 nan 8.310 nan 0.000 0.556 108 A N 1.267 124.112 122.820 0.041 0.000 1.902 108 A HA 0.149 4.471 4.320 0.003 0.000 0.217 108 A C 2.393 180.045 177.584 0.114 0.000 1.181 108 A CA 1.833 53.902 52.037 0.052 0.000 0.623 108 A CB -1.724 17.282 19.000 0.011 0.000 0.818 108 A HN 1.359 nan 8.150 nan 0.000 0.443 109 A N -0.545 122.328 122.820 0.088 0.000 1.933 109 A HA -0.135 4.187 4.320 0.003 0.000 0.218 109 A C 1.963 179.614 177.584 0.112 0.000 1.175 109 A CA 2.052 54.143 52.037 0.090 0.000 0.628 109 A CB -0.438 18.605 19.000 0.072 0.000 0.814 109 A HN 0.551 nan 8.150 nan 0.000 0.444 110 E N -1.074 119.201 120.200 0.125 0.000 2.072 110 E HA -0.130 4.222 4.350 0.003 0.000 0.191 110 E C 1.611 178.294 176.600 0.139 0.000 0.985 110 E CA 1.172 57.652 56.400 0.132 0.000 0.801 110 E CB -0.367 29.400 29.700 0.112 0.000 0.750 110 E HN 0.557 nan 8.360 nan 0.000 0.452 111 F N 0.165 120.120 119.950 0.009 0.000 2.171 111 F HA 0.006 4.536 4.527 0.004 0.000 0.300 111 F C 2.033 177.844 175.800 0.019 0.000 1.090 111 F CA 1.705 59.705 58.000 0.002 0.000 1.293 111 F CB -0.498 38.480 39.000 -0.036 0.000 1.013 111 F HN 0.140 nan 8.300 nan 0.000 0.486 112 G N -0.144 108.766 108.800 0.183 0.000 2.586 112 G HA2 -0.248 3.714 3.960 0.003 0.000 0.215 112 G HA3 -0.248 3.714 3.960 0.003 0.000 0.215 112 G C 1.569 176.482 174.900 0.021 0.000 1.128 112 G CA 0.431 45.593 45.100 0.102 0.000 0.774 112 G HN 0.338 nan 8.290 nan 0.000 0.543 113 K N -0.523 119.877 120.400 -0.000 0.000 2.504 113 K HA 0.079 4.401 4.320 0.003 0.000 0.195 113 K C 1.844 178.407 176.600 -0.061 0.000 1.036 113 K CA 0.037 56.319 56.287 -0.008 0.000 0.984 113 K CB 0.035 32.551 32.500 0.027 0.000 0.788 113 K HN 0.326 nan 8.250 nan 0.000 0.488 114 I N 1.639 122.130 120.570 -0.131 0.000 2.928 114 I HA -0.153 4.019 4.170 0.003 0.000 0.266 114 I C 1.128 177.187 176.117 -0.096 0.000 1.234 114 I CA 1.061 62.262 61.300 -0.165 0.000 1.483 114 I CB -0.203 37.621 38.000 -0.294 0.000 1.097 114 I HN 0.145 nan 8.210 nan 0.000 0.455 115 N N 0.041 118.716 118.700 -0.042 0.000 2.166 115 N HA -0.156 4.586 4.740 0.003 0.000 0.186 115 N C 1.939 177.442 175.510 -0.011 0.000 1.019 115 N CA 1.080 54.131 53.050 0.002 0.000 0.856 115 N CB -0.384 38.125 38.487 0.037 0.000 0.993 115 N HN 0.503 nan 8.380 nan 0.000 0.426 116 G N 1.729 110.517 108.800 -0.019 0.000 2.433 116 G HA2 -0.162 3.800 3.960 0.003 0.000 0.216 116 G HA3 -0.162 3.800 3.960 0.003 0.000 0.216 116 G C -0.813 174.062 174.900 -0.042 0.000 1.186 116 G CA 0.623 45.712 45.100 -0.019 0.000 0.779 116 G HN 0.279 nan 8.290 nan 0.000 0.543 117 P HA -0.026 nan 4.420 nan 0.000 0.216 117 P C 1.910 179.141 177.300 -0.115 0.000 1.150 117 P CA 0.723 63.764 63.100 -0.098 0.000 0.837 117 P CB -0.034 31.585 31.700 -0.135 0.000 0.786 118 I N -0.506 119.989 120.570 -0.126 0.000 2.315 118 I HA -0.238 3.934 4.170 0.003 0.000 0.248 118 I C 2.444 178.476 176.117 -0.141 0.000 1.117 118 I CA 1.395 62.584 61.300 -0.185 0.000 1.404 118 I CB -0.432 37.452 38.000 -0.193 0.000 1.071 118 I HN -0.030 nan 8.210 nan 0.000 0.419 119 K N 1.592 121.956 120.400 -0.059 0.000 2.057 119 K HA -0.197 4.125 4.320 0.003 0.000 0.207 119 K C 2.096 178.688 176.600 -0.012 0.000 1.049 119 K CA 1.428 57.710 56.287 -0.008 0.000 0.931 119 K CB 0.082 32.595 32.500 0.022 0.000 0.714 119 K HN 0.202 nan 8.250 nan 0.000 0.440 120 K N 0.218 120.599 120.400 -0.032 0.000 2.001 120 K HA -0.092 4.230 4.320 0.003 0.000 0.208 120 K C 2.061 178.637 176.600 -0.040 0.000 1.048 120 K CA 1.476 57.747 56.287 -0.028 0.000 0.932 120 K CB -0.153 32.326 32.500 -0.035 0.000 0.715 120 K HN -0.029 nan 8.250 nan 0.000 0.437 121 V N 1.827 121.696 119.914 -0.076 0.000 2.332 121 V HA -0.253 3.869 4.120 0.003 0.000 0.248 121 V C 2.253 178.308 176.094 -0.064 0.000 1.055 121 V CA 1.421 63.667 62.300 -0.090 0.000 1.038 121 V CB -0.416 31.319 31.823 -0.146 0.000 0.651 121 V HN 0.234 nan 8.190 nan 0.000 0.450 122 L N 0.338 121.520 121.223 -0.068 0.000 2.017 122 L HA -0.117 4.225 4.340 0.003 0.000 0.208 122 L C 2.615 179.560 176.870 0.124 0.000 1.073 122 L CA 2.409 57.260 54.840 0.019 0.000 0.745 122 L CB -1.597 40.469 42.059 0.010 0.000 0.894 122 L HN 0.327 nan 8.230 nan 0.000 0.432 123 A N -0.913 121.950 122.820 0.071 0.000 1.933 123 A HA -0.196 4.126 4.320 0.003 0.000 0.218 123 A C 2.411 180.009 177.584 0.023 0.000 1.175 123 A CA 1.823 53.895 52.037 0.059 0.000 0.628 123 A CB -0.830 18.193 19.000 0.039 0.000 0.814 123 A HN 0.574 nan 8.150 nan 0.000 0.444 124 S N -0.996 114.708 115.700 0.008 0.000 2.500 124 S HA -0.044 4.428 4.470 0.003 0.000 0.239 124 S C 1.117 175.708 174.600 -0.014 0.000 0.989 124 S CA 1.178 59.371 58.200 -0.012 0.000 0.951 124 S CB -0.058 63.128 63.200 -0.024 0.000 0.759 124 S HN 0.399 nan 8.310 nan 0.000 0.523 125 K N 1.252 121.662 120.400 0.016 0.000 2.478 125 K HA 0.300 4.622 4.320 0.003 0.000 0.205 125 K C -0.036 176.482 176.600 -0.137 0.000 1.033 125 K CA -0.233 56.059 56.287 0.008 0.000 1.091 125 K CB -0.224 32.359 32.500 0.137 0.000 0.844 125 K HN 0.341 nan 8.250 nan 0.000 0.507 126 N N 0.542 119.161 118.700 -0.136 0.000 2.818 126 N HA -0.175 4.567 4.740 0.003 0.000 0.250 126 N C -1.256 174.022 175.510 -0.386 0.000 1.108 126 N CA 0.560 53.460 53.050 -0.249 0.000 0.745 126 N CB -1.148 37.147 38.487 -0.319 0.000 1.104 126 N HN 0.087 nan 8.380 nan 0.000 0.557 127 F N 0.829 120.754 119.950 -0.042 0.000 2.403 127 F HA 0.519 5.048 4.527 0.004 0.000 0.355 127 F C 1.436 177.325 175.800 0.148 0.000 1.119 127 F CA -0.237 57.752 58.000 -0.018 0.000 1.007 127 F CB 1.383 40.258 39.000 -0.209 0.000 1.194 127 F HN -0.052 nan 8.300 nan 0.000 0.443 128 G N 1.820 110.860 108.800 0.401 0.000 2.504 128 G HA2 0.067 4.029 3.960 0.003 0.000 0.257 128 G HA3 0.067 4.029 3.960 0.003 0.000 0.257 128 G C 0.420 175.479 174.900 0.265 0.000 1.451 128 G CA -0.308 44.951 45.100 0.265 0.000 1.059 128 G HN 0.523 nan 8.290 nan 0.000 0.550 129 D N -0.743 119.751 120.400 0.156 0.000 2.158 129 D HA -0.129 4.513 4.640 0.003 0.000 0.197 129 D C 2.148 178.505 176.300 0.095 0.000 0.995 129 D CA 1.207 55.276 54.000 0.114 0.000 0.846 129 D CB 0.052 40.893 40.800 0.069 0.000 0.941 129 D HN 0.470 nan 8.370 nan 0.000 0.456 130 K N -0.433 119.995 120.400 0.045 0.000 2.074 130 K HA -0.218 4.104 4.320 0.003 0.000 0.209 130 K C 1.692 178.203 176.600 -0.147 0.000 1.048 130 K CA 1.295 57.514 56.287 -0.113 0.000 0.926 130 K CB -0.170 32.167 32.500 -0.272 0.000 0.713 130 K HN 0.252 nan 8.250 nan 0.000 0.444 131 Y N -0.091 120.317 120.300 0.180 0.000 2.314 131 Y HA 0.065 4.617 4.550 0.003 0.000 0.294 131 Y C 2.363 178.439 175.900 0.294 0.000 1.119 131 Y CA 0.756 58.996 58.100 0.234 0.000 1.179 131 Y CB -0.373 38.247 38.460 0.268 0.000 1.025 131 Y HN 0.163 nan 8.280 nan 0.000 0.541 132 A N 0.632 123.660 122.820 0.346 0.000 1.940 132 A HA -0.256 4.066 4.320 0.003 0.000 0.219 132 A C 1.854 179.573 177.584 0.225 0.000 1.176 132 A CA 2.190 54.381 52.037 0.256 0.000 0.631 132 A CB -0.965 18.131 19.000 0.160 0.000 0.814 132 A HN 0.625 nan 8.150 nan 0.000 0.446 133 N N -0.255 118.537 118.700 0.153 0.000 2.331 133 N HA 0.050 4.792 4.740 0.003 0.000 0.180 133 N C 1.865 177.422 175.510 0.079 0.000 1.019 133 N CA 0.723 53.830 53.050 0.094 0.000 0.881 133 N CB -0.179 38.335 38.487 0.044 0.000 0.972 133 N HN 0.503 nan 8.380 nan 0.000 0.435 134 A N 0.315 123.184 122.820 0.082 0.000 1.930 134 A HA -0.100 4.222 4.320 0.003 0.000 0.217 134 A C 1.514 179.063 177.584 -0.058 0.000 1.175 134 A CA 0.868 52.894 52.037 -0.019 0.000 0.627 134 A CB -0.764 18.206 19.000 -0.050 0.000 0.815 134 A HN 0.399 nan 8.150 nan 0.000 0.443 135 W N -0.354 120.969 121.300 0.039 0.000 2.436 135 W HA 0.130 4.791 4.660 0.003 0.000 0.284 135 W C 2.659 179.195 176.519 0.027 0.000 1.225 135 W CA 1.028 58.393 57.345 0.034 0.000 1.271 135 W CB -0.087 29.399 29.460 0.044 0.000 1.114 135 W HN 0.367 nan 8.180 nan 0.000 0.559 136 A N 0.338 123.290 122.820 0.219 0.000 1.933 136 A HA -0.183 4.139 4.320 0.003 0.000 0.218 136 A C 2.046 179.675 177.584 0.076 0.000 1.175 136 A CA 1.399 53.519 52.037 0.137 0.000 0.628 136 A CB -0.474 18.587 19.000 0.102 0.000 0.814 136 A HN 0.110 nan 8.150 nan 0.000 0.444 137 K N -0.787 119.631 120.400 0.031 0.000 2.026 137 K HA -0.135 4.187 4.320 0.003 0.000 0.208 137 K C 1.956 178.526 176.600 -0.050 0.000 1.048 137 K CA 1.394 57.668 56.287 -0.022 0.000 0.929 137 K CB -0.612 31.856 32.500 -0.054 0.000 0.713 137 K HN 0.443 nan 8.250 nan 0.000 0.439 138 L N 1.356 122.535 121.223 -0.072 0.000 2.017 138 L HA -0.152 4.190 4.340 0.003 0.000 0.208 138 L C 2.171 179.026 176.870 -0.027 0.000 1.073 138 L CA 1.456 56.230 54.840 -0.111 0.000 0.745 138 L CB -0.577 41.371 42.059 -0.185 0.000 0.894 138 L HN -0.139 nan 8.230 nan 0.000 0.432 139 V N 0.304 120.278 119.914 0.100 0.000 2.392 139 V HA -0.318 3.804 4.120 0.003 0.000 0.249 139 V C 2.824 178.983 176.094 0.108 0.000 1.059 139 V CA 1.598 64.012 62.300 0.191 0.000 1.051 139 V CB -1.488 30.473 31.823 0.230 0.000 0.658 139 V HN 0.634 nan 8.190 nan 0.000 0.455 140 A N -0.184 122.661 122.820 0.041 0.000 1.972 140 A HA -0.153 4.169 4.320 0.003 0.000 0.219 140 A C 2.380 179.920 177.584 -0.075 0.000 1.169 140 A CA 1.942 53.977 52.037 -0.003 0.000 0.635 140 A CB -0.608 18.386 19.000 -0.010 0.000 0.810 140 A HN 0.370 nan 8.150 nan 0.000 0.446 141 V N -0.342 119.500 119.914 -0.120 0.000 2.332 141 V HA -0.252 3.870 4.120 0.003 0.000 0.248 141 V C 2.529 178.474 176.094 -0.247 0.000 1.055 141 V CA 2.116 64.297 62.300 -0.199 0.000 1.038 141 V CB -0.864 30.798 31.823 -0.269 0.000 0.651 141 V HN 0.393 nan 8.190 nan 0.000 0.450 142 V N -0.613 119.148 119.914 -0.255 0.000 2.453 142 V HA -0.262 3.860 4.120 0.003 0.000 0.247 142 V C 2.418 178.276 176.094 -0.393 0.000 1.048 142 V CA 1.738 63.818 62.300 -0.367 0.000 1.049 142 V CB -0.744 30.831 31.823 -0.414 0.000 0.672 142 V HN 0.561 nan 8.190 nan 0.000 0.457 143 Q N 0.116 119.767 119.800 -0.249 0.000 2.170 143 Q HA -0.143 4.199 4.340 0.003 0.000 0.203 143 Q C 2.244 178.157 176.000 -0.146 0.000 0.976 143 Q CA 1.619 57.319 55.803 -0.172 0.000 0.858 143 Q CB -0.352 28.374 28.738 -0.020 0.000 0.907 143 Q HN 0.674 nan 8.270 nan 0.000 0.433 144 A N 0.185 122.919 122.820 -0.144 0.000 2.206 144 A HA 0.152 4.474 4.320 0.003 0.000 0.211 144 A C 1.819 179.320 177.584 -0.138 0.000 1.158 144 A CA 1.066 53.032 52.037 -0.119 0.000 0.761 144 A CB -0.057 18.874 19.000 -0.115 0.000 0.801 144 A HN 0.323 nan 8.150 nan 0.000 0.473 145 A N -1.006 121.702 122.820 -0.186 0.000 2.390 145 A HA 0.569 4.891 4.320 0.003 0.000 0.232 145 A C 0.757 178.250 177.584 -0.151 0.000 1.233 145 A CA -0.235 51.697 52.037 -0.175 0.000 0.907 145 A CB -0.001 18.869 19.000 -0.217 0.000 0.967 145 A HN 0.375 nan 8.150 nan 0.000 0.512 146 L N 0.000 121.125 121.223 -0.164 0.000 2.949 146 L HA 0.000 4.342 4.340 0.003 0.000 0.249 146 L CA 0.000 54.762 54.840 -0.130 0.000 0.813 146 L CB 0.000 41.956 42.059 -0.171 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502