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 3g4q_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVIGSDKKG NGVALMTTLF ADNQETIGYF DATA SEQUENCE KRLGDVSQGM ANDKLRGHSI TLMYALQNFI DQLDNPDDLV CVVEKFAVNH 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 0.000 174.610 174.600 0.016 0.000 1.055 2 S CA 0.000 58.213 58.200 0.022 0.000 1.107 2 S CB 0.000 63.231 63.200 0.052 0.000 0.593 3 V N 0.677 120.603 119.914 0.020 0.000 2.358 3 V HA -0.079 4.043 4.120 0.003 0.000 0.246 3 V C 2.063 178.171 176.094 0.023 0.000 1.047 3 V CA 2.278 64.576 62.300 -0.003 0.000 1.035 3 V CB -1.245 30.573 31.823 -0.008 0.000 0.658 3 V HN 0.812 nan 8.190 nan 0.000 0.452 4 Y N 1.545 121.813 120.300 -0.053 0.000 2.165 4 Y HA -0.251 4.301 4.550 0.003 0.000 0.286 4 Y C 2.390 178.261 175.900 -0.049 0.000 1.155 4 Y CA 1.928 59.999 58.100 -0.048 0.000 1.164 4 Y CB -0.333 38.105 38.460 -0.037 0.000 0.978 4 Y HN 0.336 nan 8.280 nan 0.000 0.513 5 D N -0.133 120.275 120.400 0.014 0.000 2.117 5 D HA -0.177 4.464 4.640 0.003 0.000 0.197 5 D C 2.274 178.502 176.300 -0.121 0.000 0.987 5 D CA 1.500 55.462 54.000 -0.063 0.000 0.829 5 D CB -0.546 40.254 40.800 -0.002 0.000 0.961 5 D HN 0.468 nan 8.370 nan 0.000 0.460 6 A N 0.981 123.742 122.820 -0.098 0.000 1.969 6 A HA 0.008 4.330 4.320 0.003 0.000 0.218 6 A C 2.272 179.765 177.584 -0.153 0.000 1.169 6 A CA 1.981 53.952 52.037 -0.110 0.000 0.635 6 A CB -0.410 18.533 19.000 -0.094 0.000 0.810 6 A HN 0.246 nan 8.150 nan 0.000 0.445 7 A N -0.221 122.485 122.820 -0.189 0.000 1.874 7 A HA 0.324 4.646 4.320 0.003 0.000 0.214 7 A C 2.426 179.853 177.584 -0.261 0.000 1.189 7 A CA 1.522 53.428 52.037 -0.219 0.000 0.615 7 A CB -1.004 17.871 19.000 -0.209 0.000 0.830 7 A HN 1.053 nan 8.150 nan 0.000 0.443 8 A N 0.159 122.751 122.820 -0.380 0.000 2.178 8 A HA -0.126 4.195 4.320 0.003 0.000 0.218 8 A C 1.994 179.446 177.584 -0.219 0.000 1.157 8 A CA 1.783 53.597 52.037 -0.371 0.000 0.689 8 A CB -0.526 18.148 19.000 -0.543 0.000 0.787 8 A HN 0.765 nan 8.150 nan 0.000 0.465 9 Q N -0.495 119.195 119.800 -0.182 0.000 2.424 9 Q HA 0.239 4.580 4.340 0.003 0.000 0.204 9 Q C 0.300 176.227 176.000 -0.122 0.000 0.933 9 Q CA 0.268 55.993 55.803 -0.130 0.000 0.929 9 Q CB -0.618 28.056 28.738 -0.107 0.000 1.037 9 Q HN 0.498 nan 8.270 nan 0.000 0.511 10 L N 3.675 124.814 121.223 -0.140 0.000 2.597 10 L HA 0.105 4.447 4.340 0.003 0.000 0.271 10 L C 0.385 177.185 176.870 -0.117 0.000 1.157 10 L CA -0.103 54.655 54.840 -0.137 0.000 0.928 10 L CB -0.137 41.827 42.059 -0.159 0.000 1.216 10 L HN 0.322 nan 8.230 nan 0.000 0.481 11 T N -0.095 114.397 114.554 -0.102 0.000 2.788 11 T HA 0.347 4.699 4.350 0.003 0.000 0.287 11 T C 1.341 175.993 174.700 -0.080 0.000 1.007 11 T CA -0.220 61.830 62.100 -0.084 0.000 1.005 11 T CB 1.539 70.364 68.868 -0.072 0.000 1.012 11 T HN 0.556 nan 8.240 nan 0.000 0.530 12 A N 0.802 123.585 122.820 -0.062 0.000 1.940 12 A HA -0.112 4.210 4.320 0.003 0.000 0.219 12 A C 2.036 179.589 177.584 -0.053 0.000 1.176 12 A CA 1.783 53.789 52.037 -0.052 0.000 0.631 12 A CB -0.993 17.985 19.000 -0.037 0.000 0.814 12 A HN 0.917 nan 8.150 nan 0.000 0.446 13 D N -0.314 120.053 120.400 -0.056 0.000 2.117 13 D HA -0.081 4.560 4.640 0.003 0.000 0.198 13 D C 2.087 178.337 176.300 -0.083 0.000 0.982 13 D CA 1.391 55.355 54.000 -0.060 0.000 0.828 13 D CB -0.468 40.295 40.800 -0.060 0.000 0.967 13 D HN 0.245 nan 8.370 nan 0.000 0.464 14 V N 1.441 121.294 119.914 -0.101 0.000 2.343 14 V HA -0.227 3.895 4.120 0.003 0.000 0.247 14 V C 2.342 178.347 176.094 -0.148 0.000 1.051 14 V CA 1.547 63.767 62.300 -0.134 0.000 1.036 14 V CB -0.352 31.386 31.823 -0.141 0.000 0.654 14 V HN 0.162 nan 8.190 nan 0.000 0.451 15 K N 0.162 120.487 120.400 -0.125 0.000 2.097 15 K HA -0.232 4.090 4.320 0.003 0.000 0.206 15 K C 2.216 178.770 176.600 -0.076 0.000 1.049 15 K CA 1.472 57.686 56.287 -0.122 0.000 0.933 15 K CB -0.199 32.244 32.500 -0.095 0.000 0.717 15 K HN 0.243 nan 8.250 nan 0.000 0.442 16 K N 1.774 122.147 120.400 -0.044 0.000 2.057 16 K HA -0.150 4.171 4.320 0.003 0.000 0.207 16 K C 1.423 178.051 176.600 0.048 0.000 1.049 16 K CA 1.799 58.090 56.287 0.006 0.000 0.931 16 K CB -0.196 32.310 32.500 0.009 0.000 0.714 16 K HN 0.020 nan 8.250 nan 0.000 0.440 17 D N 0.275 120.681 120.400 0.010 0.000 2.144 17 D HA -0.115 4.527 4.640 0.003 0.000 0.200 17 D C 1.963 178.353 176.300 0.150 0.000 0.978 17 D CA 1.045 55.102 54.000 0.096 0.000 0.833 17 D CB -0.047 40.657 40.800 -0.160 0.000 0.961 17 D HN 0.217 nan 8.370 nan 0.000 0.470 18 L N 0.440 121.620 121.223 -0.072 0.000 2.017 18 L HA -0.124 4.218 4.340 0.003 0.000 0.208 18 L C 2.647 179.542 176.870 0.043 0.000 1.073 18 L CA 1.118 55.826 54.840 -0.220 0.000 0.745 18 L CB -0.210 41.538 42.059 -0.517 0.000 0.894 18 L HN -0.070 nan 8.230 nan 0.000 0.432 19 R N -0.237 120.292 120.500 0.048 0.000 2.075 19 R HA -0.136 4.206 4.340 0.003 0.000 0.232 19 R C 1.903 178.308 176.300 0.176 0.000 1.126 19 R CA 1.368 57.549 56.100 0.135 0.000 0.963 19 R CB -0.334 30.015 30.300 0.083 0.000 0.858 19 R HN 0.352 nan 8.270 nan 0.000 0.435 20 D N 0.187 120.682 120.400 0.158 0.000 2.117 20 D HA -0.120 4.522 4.640 0.003 0.000 0.197 20 D C 2.049 178.366 176.300 0.030 0.000 0.987 20 D CA 1.850 55.944 54.000 0.156 0.000 0.829 20 D CB -0.187 40.766 40.800 0.254 0.000 0.961 20 D HN 0.211 nan 8.370 nan 0.000 0.460 21 S N -0.528 115.096 115.700 -0.128 0.000 2.406 21 S HA -0.127 4.344 4.470 0.003 0.000 0.228 21 S C 2.015 176.494 174.600 -0.201 0.000 1.020 21 S CA 0.209 57.965 58.200 -0.741 0.000 0.965 21 S CB -0.852 61.916 63.200 -0.720 0.000 0.798 21 S HN 0.491 nan 8.310 nan 0.000 0.488 22 W N 2.746 124.043 121.300 -0.006 0.000 2.402 22 W HA 0.003 4.664 4.660 0.001 0.000 0.286 22 W C 1.624 178.141 176.519 -0.004 0.000 1.221 22 W CA 0.974 58.357 57.345 0.064 0.000 1.257 22 W CB -0.098 29.473 29.460 0.186 0.000 1.120 22 W HN 0.339 nan 8.180 nan 0.000 0.551 23 K N -0.048 120.356 120.400 0.007 0.000 2.113 23 K HA -0.208 4.113 4.320 0.003 0.000 0.208 23 K C 1.729 178.230 176.600 -0.164 0.000 1.047 23 K CA 1.871 58.118 56.287 -0.068 0.000 0.928 23 K CB -0.382 32.137 32.500 0.032 0.000 0.716 23 K HN 0.079 nan 8.250 nan 0.000 0.446 24 V N 0.676 120.515 119.914 -0.125 0.000 2.341 24 V HA -0.157 3.964 4.120 0.003 0.000 0.240 24 V C 2.051 178.004 176.094 -0.235 0.000 1.035 24 V CA 1.030 63.277 62.300 -0.089 0.000 1.033 24 V CB -0.270 31.646 31.823 0.155 0.000 0.678 24 V HN 0.115 nan 8.190 nan 0.000 0.464 25 I N 1.837 122.222 120.570 -0.309 0.000 2.208 25 I HA -0.148 4.023 4.170 0.003 0.000 0.245 25 I C 2.423 178.096 176.117 -0.740 0.000 1.097 25 I CA 1.841 62.891 61.300 -0.416 0.000 1.363 25 I CB -1.347 36.435 38.000 -0.364 0.000 1.051 25 I HN 0.331 nan 8.210 nan 0.000 0.413 26 G N -0.811 107.193 108.800 -1.328 0.000 2.679 26 G HA2 -0.136 3.825 3.960 0.003 0.000 0.212 26 G HA3 -0.136 3.825 3.960 0.003 0.000 0.212 26 G C 1.621 176.046 174.900 -0.792 0.000 1.137 26 G CA 0.869 44.929 45.100 -1.734 0.000 0.787 26 G HN 0.521 nan 8.290 nan 0.000 0.534 27 S N -0.878 114.508 115.700 -0.522 0.000 2.522 27 S HA 0.024 4.495 4.470 0.003 0.000 0.227 27 S C 0.672 175.138 174.600 -0.223 0.000 0.986 27 S CA 0.664 58.688 58.200 -0.293 0.000 0.929 27 S CB 0.312 63.393 63.200 -0.200 0.000 0.769 27 S HN 0.156 nan 8.310 nan 0.000 0.529 28 D N 0.683 120.930 120.400 -0.255 0.000 2.468 28 D HA 0.349 4.991 4.640 0.003 0.000 0.272 28 D C 0.563 176.745 176.300 -0.195 0.000 1.221 28 D CA -0.396 53.498 54.000 -0.176 0.000 0.860 28 D CB 0.621 41.339 40.800 -0.137 0.000 1.190 28 D HN 0.091 nan 8.370 nan 0.000 0.509 29 K N 0.860 121.142 120.400 -0.197 0.000 2.057 29 K HA -0.141 4.181 4.320 0.003 0.000 0.207 29 K C 1.759 178.303 176.600 -0.094 0.000 1.049 29 K CA 0.847 57.025 56.287 -0.181 0.000 0.931 29 K CB 0.385 32.760 32.500 -0.209 0.000 0.714 29 K HN 0.179 nan 8.250 nan 0.000 0.440 30 K N 0.607 120.975 120.400 -0.053 0.000 2.001 30 K HA -0.122 4.200 4.320 0.003 0.000 0.208 30 K C 2.219 178.795 176.600 -0.040 0.000 1.048 30 K CA 1.617 57.890 56.287 -0.023 0.000 0.932 30 K CB -0.292 32.206 32.500 -0.003 0.000 0.715 30 K HN 0.198 nan 8.250 nan 0.000 0.437 31 G N 0.893 109.659 108.800 -0.056 0.000 2.421 31 G HA2 -0.234 3.728 3.960 0.003 0.000 0.216 31 G HA3 -0.234 3.728 3.960 0.003 0.000 0.216 31 G C 1.312 176.167 174.900 -0.075 0.000 1.171 31 G CA 0.774 45.839 45.100 -0.059 0.000 0.775 31 G HN 0.306 nan 8.290 nan 0.000 0.543 32 N N 1.017 119.654 118.700 -0.105 0.000 2.409 32 N HA -0.030 4.711 4.740 0.003 0.000 0.179 32 N C 2.284 177.725 175.510 -0.114 0.000 1.032 32 N CA 0.987 53.963 53.050 -0.123 0.000 0.898 32 N CB -0.322 38.062 38.487 -0.171 0.000 0.971 32 N HN 0.324 nan 8.380 nan 0.000 0.441 33 G N 0.662 109.404 108.800 -0.097 0.000 2.394 33 G HA2 -0.123 3.838 3.960 0.003 0.000 0.215 33 G HA3 -0.123 3.838 3.960 0.003 0.000 0.215 33 G C 1.640 176.497 174.900 -0.070 0.000 1.165 33 G CA 0.402 45.453 45.100 -0.081 0.000 0.784 33 G HN 0.158 nan 8.290 nan 0.000 0.535 34 V N 1.460 121.345 119.914 -0.048 0.000 2.515 34 V HA -0.050 4.072 4.120 0.003 0.000 0.250 34 V C 3.259 179.317 176.094 -0.059 0.000 1.058 34 V CA 1.770 64.052 62.300 -0.031 0.000 1.064 34 V CB -0.534 31.285 31.823 -0.007 0.000 0.675 34 V HN 0.455 nan 8.190 nan 0.000 0.461 35 A N -0.130 122.647 122.820 -0.072 0.000 1.898 35 A HA -0.177 4.144 4.320 0.003 0.000 0.216 35 A C 2.150 179.664 177.584 -0.117 0.000 1.181 35 A CA 1.913 53.901 52.037 -0.081 0.000 0.620 35 A CB -0.513 18.440 19.000 -0.079 0.000 0.819 35 A HN 0.441 nan 8.150 nan 0.000 0.442 36 L N -0.897 120.243 121.223 -0.138 0.000 2.017 36 L HA -0.160 4.182 4.340 0.003 0.000 0.208 36 L C 2.422 179.139 176.870 -0.255 0.000 1.073 36 L CA 1.982 56.716 54.840 -0.177 0.000 0.745 36 L CB -0.417 41.540 42.059 -0.169 0.000 0.894 36 L HN 0.290 nan 8.230 nan 0.000 0.432 37 M N -0.831 118.601 119.600 -0.280 0.000 2.132 37 M HA -0.127 4.354 4.480 0.003 0.000 0.263 37 M C 2.353 178.250 176.300 -0.671 0.000 1.065 37 M CA 2.101 57.077 55.300 -0.539 0.000 1.122 37 M CB -1.824 30.570 32.600 -0.344 0.000 1.365 37 M HN 0.557 nan 8.290 nan 0.000 0.411 38 T N -2.633 111.772 114.554 -0.249 0.000 2.833 38 T HA -0.097 4.254 4.350 0.003 0.000 0.269 38 T C 1.757 176.400 174.700 -0.096 0.000 1.054 38 T CA 1.924 63.988 62.100 -0.059 0.000 1.135 38 T CB -0.874 68.000 68.868 0.010 0.000 0.869 38 T HN 0.283 nan 8.240 nan 0.000 0.466 39 T N 2.099 116.562 114.554 -0.151 0.000 2.857 39 T HA 0.098 4.450 4.350 0.003 0.000 0.266 39 T C 1.766 176.382 174.700 -0.141 0.000 1.048 39 T CA 1.017 63.050 62.100 -0.112 0.000 1.139 39 T CB -0.464 68.340 68.868 -0.107 0.000 0.874 39 T HN 0.254 nan 8.240 nan 0.000 0.455 40 L N 0.736 121.788 121.223 -0.284 0.000 2.017 40 L HA 0.001 4.343 4.340 0.003 0.000 0.208 40 L C 1.795 178.576 176.870 -0.148 0.000 1.073 40 L CA 1.840 56.509 54.840 -0.285 0.000 0.745 40 L CB -0.812 40.953 42.059 -0.490 0.000 0.894 40 L HN 0.134 nan 8.230 nan 0.000 0.432 41 F N -0.087 119.829 119.950 -0.056 0.000 2.234 41 F HA 0.024 4.552 4.527 0.001 0.000 0.299 41 F C 2.498 178.287 175.800 -0.017 0.000 1.087 41 F CA 0.682 58.660 58.000 -0.036 0.000 1.340 41 F CB -1.622 37.338 39.000 -0.066 0.000 1.031 41 F HN 0.204 nan 8.300 nan 0.000 0.500 42 A N -0.169 122.731 122.820 0.133 0.000 1.897 42 A HA -0.098 4.224 4.320 0.003 0.000 0.215 42 A C 1.847 179.463 177.584 0.054 0.000 1.181 42 A CA 1.740 53.823 52.037 0.077 0.000 0.620 42 A CB -0.556 18.468 19.000 0.040 0.000 0.821 42 A HN 0.220 nan 8.150 nan 0.000 0.443 43 D N -0.553 119.868 120.400 0.035 0.000 2.327 43 D HA 0.034 4.676 4.640 0.003 0.000 0.205 43 D C -0.325 176.002 176.300 0.044 0.000 0.989 43 D CA 0.607 54.624 54.000 0.028 0.000 0.873 43 D CB -0.122 40.681 40.800 0.006 0.000 0.955 43 D HN 0.433 nan 8.370 nan 0.000 0.515 44 N N 0.430 119.171 118.700 0.069 0.000 2.765 44 N HA 0.125 4.867 4.740 0.003 0.000 0.277 44 N C 0.366 175.960 175.510 0.140 0.000 1.750 44 N CA -0.075 53.031 53.050 0.094 0.000 0.827 44 N CB 1.221 39.766 38.487 0.096 0.000 1.200 44 N HN -0.210 nan 8.380 nan 0.000 0.494 45 Q N 0.534 120.400 119.800 0.109 0.000 2.297 45 Q HA -0.207 4.135 4.340 0.003 0.000 0.208 45 Q C 1.761 177.814 176.000 0.088 0.000 0.981 45 Q CA 1.048 56.913 55.803 0.103 0.000 0.876 45 Q CB 0.048 28.821 28.738 0.057 0.000 0.921 45 Q HN 0.581 nan 8.270 nan 0.000 0.446 46 E N 0.273 120.521 120.200 0.080 0.000 2.409 46 E HA -0.151 4.200 4.350 0.003 0.000 0.198 46 E C 1.266 177.892 176.600 0.044 0.000 1.024 46 E CA 1.620 58.045 56.400 0.041 0.000 0.861 46 E CB -0.285 29.440 29.700 0.042 0.000 0.788 46 E HN 0.471 nan 8.360 nan 0.000 0.521 47 T N -1.619 113.048 114.554 0.188 0.000 3.081 47 T HA 0.178 4.530 4.350 0.003 0.000 0.255 47 T C 2.078 177.036 174.700 0.430 0.000 1.113 47 T CA 0.009 62.330 62.100 0.368 0.000 1.082 47 T CB -0.409 68.793 68.868 0.556 0.000 0.939 47 T HN 0.098 nan 8.240 nan 0.000 0.506 48 I N 2.046 122.765 120.570 0.247 0.000 2.194 48 I HA -0.111 4.061 4.170 0.003 0.000 0.246 48 I C 2.975 179.134 176.117 0.070 0.000 1.093 48 I CA 1.544 62.894 61.300 0.083 0.000 1.355 48 I CB -0.855 37.091 38.000 -0.090 0.000 1.046 48 I HN 0.454 nan 8.210 nan 0.000 0.413 49 G N -0.074 108.700 108.800 -0.043 0.000 2.450 49 G HA2 -0.276 3.686 3.960 0.003 0.000 0.220 49 G HA3 -0.276 3.686 3.960 0.003 0.000 0.220 49 G C 1.381 176.233 174.900 -0.080 0.000 1.130 49 G CA 0.620 45.656 45.100 -0.108 0.000 0.760 49 G HN 0.307 nan 8.290 nan 0.000 0.557 50 Y N -0.359 119.922 120.300 -0.031 0.000 2.403 50 Y HA 0.106 4.657 4.550 0.002 0.000 0.291 50 Y C 1.347 176.998 175.900 -0.415 0.000 1.143 50 Y CA 0.063 58.015 58.100 -0.247 0.000 1.257 50 Y CB -0.278 37.939 38.460 -0.404 0.000 0.984 50 Y HN 0.211 nan 8.280 nan 0.000 0.550 51 F N 0.419 120.444 119.950 0.125 0.000 2.819 51 F HA 0.193 4.722 4.527 0.003 0.000 0.294 51 F C 1.634 177.405 175.800 -0.048 0.000 1.166 51 F CA -0.680 57.333 58.000 0.022 0.000 1.374 51 F CB -0.377 38.627 39.000 0.007 0.000 0.956 51 F HN 0.011 nan 8.300 nan 0.000 0.509 52 K N 0.431 120.869 120.400 0.063 0.000 2.211 52 K HA -0.228 4.094 4.320 0.003 0.000 0.204 52 K C 2.061 178.676 176.600 0.025 0.000 1.047 52 K CA 1.328 57.628 56.287 0.021 0.000 0.935 52 K CB -0.288 32.212 32.500 0.000 0.000 0.728 52 K HN 0.299 nan 8.250 nan 0.000 0.452 53 R N 1.376 121.899 120.500 0.037 0.000 2.152 53 R HA -0.016 4.325 4.340 0.003 0.000 0.232 53 R C 1.875 178.201 176.300 0.043 0.000 1.117 53 R CA 0.888 57.010 56.100 0.037 0.000 0.981 53 R CB -0.174 30.151 30.300 0.041 0.000 0.870 53 R HN 0.305 nan 8.270 nan 0.000 0.451 54 L N 0.074 121.330 121.223 0.056 0.000 2.552 54 L HA 0.157 4.499 4.340 0.003 0.000 0.227 54 L C 1.338 178.215 176.870 0.012 0.000 1.146 54 L CA 0.382 55.248 54.840 0.043 0.000 0.858 54 L CB -0.488 41.598 42.059 0.045 0.000 0.969 54 L HN 0.512 nan 8.230 nan 0.000 0.451 55 G N 0.817 109.617 108.800 -0.001 0.000 2.512 55 G HA2 -0.327 3.635 3.960 0.003 0.000 0.254 55 G HA3 -0.327 3.635 3.960 0.003 0.000 0.254 55 G C -0.328 174.544 174.900 -0.048 0.000 1.199 55 G CA 0.009 45.099 45.100 -0.017 0.000 0.941 55 G HN 0.283 nan 8.290 nan 0.000 0.569 56 D N 1.395 121.769 120.400 -0.044 0.000 2.402 56 D HA 0.344 4.986 4.640 0.003 0.000 0.235 56 D C 1.967 178.219 176.300 -0.079 0.000 1.226 56 D CA 0.490 54.451 54.000 -0.064 0.000 0.918 56 D CB 0.662 41.438 40.800 -0.041 0.000 1.043 56 D HN 1.139 nan 8.370 nan 0.000 0.506 57 V N 2.013 121.834 119.914 -0.155 0.000 3.241 57 V HA -0.120 4.001 4.120 0.003 0.000 0.269 57 V C 1.814 177.862 176.094 -0.077 0.000 1.151 57 V CA 1.444 63.642 62.300 -0.170 0.000 1.158 57 V CB -0.930 30.576 31.823 -0.530 0.000 0.764 57 V HN 0.490 nan 8.190 nan 0.000 0.508 58 S N -0.427 115.230 115.700 -0.071 0.000 2.515 58 S HA -0.093 4.378 4.470 0.003 0.000 0.231 58 S C 1.765 176.363 174.600 -0.004 0.000 0.987 58 S CA 0.622 58.807 58.200 -0.024 0.000 0.936 58 S CB -0.425 62.757 63.200 -0.030 0.000 0.766 58 S HN 0.638 nan 8.310 nan 0.000 0.528 59 Q N 1.210 121.006 119.800 -0.007 0.000 2.436 59 Q HA 0.196 4.538 4.340 0.003 0.000 0.209 59 Q C 1.757 177.766 176.000 0.014 0.000 0.965 59 Q CA 0.672 56.476 55.803 0.002 0.000 0.910 59 Q CB -0.951 27.786 28.738 -0.000 0.000 0.980 59 Q HN 0.703 nan 8.270 nan 0.000 0.491 60 G N 1.633 110.449 108.800 0.027 0.000 2.611 60 G HA2 -0.456 3.506 3.960 0.003 0.000 0.301 60 G HA3 -0.456 3.506 3.960 0.003 0.000 0.301 60 G C 0.844 175.764 174.900 0.033 0.000 1.233 60 G CA 0.753 45.875 45.100 0.037 0.000 0.993 60 G HN 0.366 nan 8.290 nan 0.000 0.553 61 M N 1.230 120.844 119.600 0.024 0.000 2.195 61 M HA 0.117 4.599 4.480 0.003 0.000 0.260 61 M C 2.755 179.068 176.300 0.021 0.000 1.066 61 M CA 2.864 58.177 55.300 0.021 0.000 1.089 61 M CB -0.796 31.811 32.600 0.011 0.000 1.377 61 M HN 1.250 nan 8.290 nan 0.000 0.411 62 A N -0.351 122.479 122.820 0.017 0.000 2.015 62 A HA -0.083 4.239 4.320 0.003 0.000 0.219 62 A C 1.280 178.875 177.584 0.019 0.000 1.163 62 A CA 0.922 52.968 52.037 0.015 0.000 0.646 62 A CB -0.900 18.106 19.000 0.010 0.000 0.806 62 A HN 0.583 nan 8.150 nan 0.000 0.448 63 N N 1.364 120.078 118.700 0.023 0.000 2.399 63 N HA -0.019 4.723 4.740 0.003 0.000 0.259 63 N C 0.328 175.861 175.510 0.039 0.000 1.160 63 N CA 0.417 53.483 53.050 0.027 0.000 0.946 63 N CB 0.575 39.078 38.487 0.026 0.000 1.156 63 N HN 0.489 nan 8.380 nan 0.000 0.489 64 D N 4.031 124.453 120.400 0.036 0.000 2.144 64 D HA -0.201 4.441 4.640 0.003 0.000 0.199 64 D C 0.779 177.115 176.300 0.060 0.000 0.984 64 D CA 1.350 55.376 54.000 0.043 0.000 0.834 64 D CB 0.149 40.970 40.800 0.035 0.000 0.955 64 D HN 0.485 nan 8.370 nan 0.000 0.465 65 K N -0.332 120.105 120.400 0.061 0.000 2.097 65 K HA -0.048 4.273 4.320 0.003 0.000 0.205 65 K C 2.226 178.898 176.600 0.120 0.000 1.050 65 K CA 0.497 56.834 56.287 0.083 0.000 0.938 65 K CB -0.106 32.434 32.500 0.067 0.000 0.718 65 K HN 0.075 nan 8.250 nan 0.000 0.442 66 L N 1.401 122.685 121.223 0.102 0.000 2.093 66 L HA -0.087 4.254 4.340 0.003 0.000 0.208 66 L C 2.286 179.249 176.870 0.155 0.000 1.085 66 L CA 1.522 56.444 54.840 0.135 0.000 0.755 66 L CB -0.313 41.806 42.059 0.101 0.000 0.904 66 L HN -0.006 nan 8.230 nan 0.000 0.435 67 R N -0.757 119.806 120.500 0.105 0.000 2.066 67 R HA -0.096 4.245 4.340 0.003 0.000 0.232 67 R C 2.188 178.546 176.300 0.097 0.000 1.131 67 R CA 1.345 57.496 56.100 0.085 0.000 0.955 67 R CB -0.751 29.584 30.300 0.058 0.000 0.851 67 R HN 0.531 nan 8.270 nan 0.000 0.432 68 G N -0.738 108.126 108.800 0.107 0.000 2.418 68 G HA2 -0.344 3.618 3.960 0.003 0.000 0.217 68 G HA3 -0.344 3.618 3.960 0.003 0.000 0.217 68 G C 1.238 176.216 174.900 0.130 0.000 1.158 68 G CA 1.322 46.485 45.100 0.105 0.000 0.771 68 G HN 0.524 nan 8.290 nan 0.000 0.545 69 H N 0.860 119.982 119.070 0.087 0.000 2.326 69 H HA 0.007 4.564 4.556 0.002 0.000 0.301 69 H C 2.701 178.083 175.328 0.091 0.000 1.081 69 H CA 2.003 58.115 56.048 0.106 0.000 1.334 69 H CB -0.080 29.761 29.762 0.133 0.000 1.385 69 H HN 0.274 nan 8.280 nan 0.000 0.504 70 S N 0.043 115.772 115.700 0.048 0.000 2.368 70 S HA -0.110 4.362 4.470 0.003 0.000 0.225 70 S C 2.268 176.843 174.600 -0.041 0.000 1.030 70 S CA 1.373 59.555 58.200 -0.029 0.000 0.999 70 S CB -0.217 63.011 63.200 0.046 0.000 0.844 70 S HN 0.406 nan 8.310 nan 0.000 0.459 71 I N 1.394 121.981 120.570 0.029 0.000 2.252 71 I HA -0.173 3.998 4.170 0.003 0.000 0.245 71 I C 2.465 178.689 176.117 0.177 0.000 1.102 71 I CA 1.147 62.505 61.300 0.097 0.000 1.385 71 I CB -0.750 37.335 38.000 0.141 0.000 1.064 71 I HN 0.264 nan 8.210 nan 0.000 0.414 72 T N 1.323 115.941 114.554 0.107 0.000 2.788 72 T HA -0.179 4.172 4.350 0.003 0.000 0.268 72 T C 1.953 176.674 174.700 0.035 0.000 1.044 72 T CA 1.151 63.323 62.100 0.120 0.000 1.139 72 T CB -0.328 68.570 68.868 0.051 0.000 0.867 72 T HN 0.326 nan 8.240 nan 0.000 0.454 73 L N 0.436 121.581 121.223 -0.130 0.000 2.083 73 L HA -0.089 4.252 4.340 0.003 0.000 0.209 73 L C 2.216 179.014 176.870 -0.121 0.000 1.083 73 L CA 1.310 56.040 54.840 -0.183 0.000 0.752 73 L CB -0.321 41.582 42.059 -0.260 0.000 0.899 73 L HN 0.190 nan 8.230 nan 0.000 0.433 74 M N -1.409 118.162 119.600 -0.049 0.000 2.296 74 M HA -0.184 4.297 4.480 0.003 0.000 0.265 74 M C 1.997 178.254 176.300 -0.071 0.000 1.064 74 M CA 1.523 56.824 55.300 0.002 0.000 1.109 74 M CB -1.065 31.515 32.600 -0.034 0.000 1.396 74 M HN 0.306 nan 8.290 nan 0.000 0.430 75 Y N 0.061 120.361 120.300 0.000 0.000 2.516 75 Y HA 0.075 4.627 4.550 0.003 0.000 0.291 75 Y C 2.463 178.266 175.900 -0.162 0.000 1.131 75 Y CA 0.926 59.021 58.100 -0.009 0.000 1.281 75 Y CB -0.574 37.895 38.460 0.016 0.000 1.013 75 Y HN 0.242 nan 8.280 nan 0.000 0.554 76 A N -0.195 122.484 122.820 -0.235 0.000 1.897 76 A HA -0.092 4.230 4.320 0.003 0.000 0.215 76 A C 2.131 179.143 177.584 -0.954 0.000 1.181 76 A CA 1.128 52.712 52.037 -0.755 0.000 0.620 76 A CB -0.841 17.430 19.000 -1.214 0.000 0.821 76 A HN 0.444 nan 8.150 nan 0.000 0.443 77 L N -0.981 119.895 121.223 -0.578 0.000 2.056 77 L HA -0.218 4.124 4.340 0.003 0.000 0.207 77 L C 2.851 179.320 176.870 -0.669 0.000 1.078 77 L CA 1.674 56.200 54.840 -0.525 0.000 0.749 77 L CB -0.388 41.390 42.059 -0.467 0.000 0.901 77 L HN 0.490 nan 8.230 nan 0.000 0.433 78 Q N 0.506 120.025 119.800 -0.468 0.000 2.096 78 Q HA -0.249 4.093 4.340 0.003 0.000 0.204 78 Q C 1.986 177.882 176.000 -0.173 0.000 0.982 78 Q CA 1.901 57.558 55.803 -0.244 0.000 0.850 78 Q CB -0.278 28.510 28.738 0.083 0.000 0.901 78 Q HN 0.321 nan 8.270 nan 0.000 0.422 79 N N -0.602 117.996 118.700 -0.169 0.000 2.043 79 N HA -0.161 4.580 4.740 0.003 0.000 0.193 79 N C 1.388 176.889 175.510 -0.015 0.000 1.037 79 N CA 1.619 54.621 53.050 -0.079 0.000 0.851 79 N CB -0.367 38.065 38.487 -0.091 0.000 1.027 79 N HN 0.254 nan 8.380 nan 0.000 0.422 80 F N 1.403 121.307 119.950 -0.077 0.000 2.095 80 F HA -0.101 4.427 4.527 0.002 0.000 0.298 80 F C 2.396 178.091 175.800 -0.175 0.000 1.104 80 F CA 0.405 58.339 58.000 -0.109 0.000 1.232 80 F CB -0.933 37.981 39.000 -0.142 0.000 0.987 80 F HN 0.045 nan 8.300 nan 0.000 0.475 81 I N 0.228 120.739 120.570 -0.099 0.000 2.208 81 I HA -0.262 3.909 4.170 0.003 0.000 0.245 81 I C 1.876 177.950 176.117 -0.072 0.000 1.097 81 I CA 1.526 62.713 61.300 -0.188 0.000 1.363 81 I CB -1.249 36.505 38.000 -0.411 0.000 1.051 81 I HN 0.114 nan 8.210 nan 0.000 0.413 82 D N 0.401 120.783 120.400 -0.029 0.000 2.264 82 D HA -0.126 4.515 4.640 0.003 0.000 0.208 82 D C 1.877 178.194 176.300 0.028 0.000 0.966 82 D CA 0.761 54.773 54.000 0.020 0.000 0.864 82 D CB -0.021 40.806 40.800 0.045 0.000 0.933 82 D HN 0.379 nan 8.370 nan 0.000 0.499 83 Q N -0.139 119.685 119.800 0.040 0.000 2.280 83 Q HA 0.178 4.520 4.340 0.003 0.000 0.201 83 Q C 2.207 178.212 176.000 0.010 0.000 0.890 83 Q CA -0.159 55.670 55.803 0.045 0.000 0.947 83 Q CB 0.323 29.114 28.738 0.089 0.000 1.081 83 Q HN 0.364 nan 8.270 nan 0.000 0.502 84 L N 0.706 121.917 121.223 -0.020 0.000 2.081 84 L HA -0.215 4.127 4.340 0.003 0.000 0.212 84 L C 1.132 177.971 176.870 -0.050 0.000 1.080 84 L CA 1.279 56.084 54.840 -0.058 0.000 0.754 84 L CB -0.202 41.806 42.059 -0.085 0.000 0.893 84 L HN 0.123 nan 8.230 nan 0.000 0.433 85 D N -0.644 119.740 120.400 -0.027 0.000 2.349 85 D HA -0.029 4.613 4.640 0.003 0.000 0.224 85 D C 0.516 176.808 176.300 -0.012 0.000 1.029 85 D CA 0.510 54.496 54.000 -0.023 0.000 0.879 85 D CB -0.052 40.741 40.800 -0.011 0.000 0.906 85 D HN 0.166 nan 8.370 nan 0.000 0.528 86 N N 0.483 119.181 118.700 -0.004 0.000 2.716 86 N HA 0.140 4.881 4.740 0.003 0.000 0.253 86 N C -2.220 173.303 175.510 0.021 0.000 1.170 86 N CA -1.730 51.330 53.050 0.016 0.000 0.807 86 N CB 1.923 40.427 38.487 0.029 0.000 1.183 86 N HN -0.282 nan 8.380 nan 0.000 0.524 87 P HA -0.116 nan 4.420 nan 0.000 0.217 87 P C 0.652 178.024 177.300 0.121 0.000 1.148 87 P CA 1.136 64.229 63.100 -0.011 0.000 0.834 87 P CB 0.485 32.087 31.700 -0.164 0.000 0.783 88 D N -0.842 119.664 120.400 0.177 0.000 2.144 88 D HA -0.142 4.500 4.640 0.003 0.000 0.199 88 D C 1.410 177.764 176.300 0.091 0.000 0.984 88 D CA 1.152 55.245 54.000 0.156 0.000 0.834 88 D CB -0.492 40.369 40.800 0.101 0.000 0.955 88 D HN 0.210 nan 8.370 nan 0.000 0.465 89 D N 0.318 120.761 120.400 0.072 0.000 2.162 89 D HA -0.078 4.564 4.640 0.003 0.000 0.203 89 D C 2.208 178.556 176.300 0.080 0.000 0.967 89 D CA 0.104 54.142 54.000 0.064 0.000 0.840 89 D CB -0.245 40.588 40.800 0.056 0.000 0.972 89 D HN 0.112 nan 8.370 nan 0.000 0.482 90 L N 0.887 122.151 121.223 0.067 0.000 2.012 90 L HA -0.149 4.192 4.340 0.003 0.000 0.210 90 L C 2.210 179.111 176.870 0.053 0.000 1.073 90 L CA 1.370 56.247 54.840 0.062 0.000 0.748 90 L CB -0.521 41.531 42.059 -0.011 0.000 0.891 90 L HN -0.143 nan 8.230 nan 0.000 0.431 91 V N -0.209 119.735 119.914 0.051 0.000 2.332 91 V HA -0.363 3.758 4.120 0.003 0.000 0.248 91 V C 2.867 178.993 176.094 0.054 0.000 1.055 91 V CA 1.798 64.129 62.300 0.050 0.000 1.038 91 V CB -1.060 30.829 31.823 0.110 0.000 0.651 91 V HN 0.872 nan 8.190 nan 0.000 0.450 92 C N 0.421 119.757 119.300 0.060 0.000 2.432 92 C HA 0.001 4.462 4.460 0.003 0.000 0.280 92 C C 2.574 177.599 174.990 0.058 0.000 1.353 92 C CA 0.619 59.663 59.018 0.043 0.000 1.766 92 C CB -1.501 26.256 27.740 0.027 0.000 1.924 92 C HN 0.494 nan 8.230 nan 0.000 0.509 93 V N -0.158 119.831 119.914 0.124 0.000 2.649 93 V HA 0.034 4.156 4.120 0.003 0.000 0.248 93 V C 2.409 178.724 176.094 0.368 0.000 1.054 93 V CA 1.697 64.119 62.300 0.203 0.000 1.073 93 V CB -1.278 30.739 31.823 0.322 0.000 0.699 93 V HN 0.381 nan 8.190 nan 0.000 0.463 94 V N 1.038 121.131 119.914 0.297 0.000 2.343 94 V HA -0.210 3.912 4.120 0.003 0.000 0.247 94 V C 2.814 178.992 176.094 0.140 0.000 1.051 94 V CA 2.509 64.926 62.300 0.194 0.000 1.036 94 V CB -0.723 31.031 31.823 -0.115 0.000 0.654 94 V HN 0.614 nan 8.190 nan 0.000 0.451 95 E N -0.238 120.001 120.200 0.066 0.000 2.153 95 E HA -0.227 4.124 4.350 0.003 0.000 0.194 95 E C 2.285 178.902 176.600 0.027 0.000 0.988 95 E CA 0.839 57.256 56.400 0.028 0.000 0.811 95 E CB -0.153 29.551 29.700 0.007 0.000 0.746 95 E HN 0.369 nan 8.360 nan 0.000 0.466 96 K N 0.923 121.320 120.400 -0.005 0.000 2.026 96 K HA -0.143 4.178 4.320 0.003 0.000 0.208 96 K C 1.811 178.351 176.600 -0.101 0.000 1.048 96 K CA 1.274 57.489 56.287 -0.121 0.000 0.929 96 K CB -0.242 32.090 32.500 -0.279 0.000 0.713 96 K HN 0.066 nan 8.250 nan 0.000 0.439 97 F N 1.061 121.111 119.950 0.166 0.000 2.325 97 F HA -0.000 4.529 4.527 0.004 0.000 0.299 97 F C 2.415 178.367 175.800 0.253 0.000 1.090 97 F CA 0.847 58.992 58.000 0.242 0.000 1.392 97 F CB -0.659 38.552 39.000 0.352 0.000 1.053 97 F HN 0.118 nan 8.300 nan 0.000 0.521 98 A N -0.183 122.789 122.820 0.254 0.000 1.902 98 A HA -0.114 4.208 4.320 0.003 0.000 0.217 98 A C 2.392 180.057 177.584 0.135 0.000 1.181 98 A CA 1.747 53.848 52.037 0.107 0.000 0.623 98 A CB -1.173 17.820 19.000 -0.012 0.000 0.818 98 A HN 0.152 nan 8.150 nan 0.000 0.443 99 V N 0.863 120.834 119.914 0.095 0.000 2.332 99 V HA -0.329 3.792 4.120 0.003 0.000 0.248 99 V C 2.130 178.267 176.094 0.070 0.000 1.055 99 V CA 2.341 64.675 62.300 0.056 0.000 1.038 99 V CB -1.211 30.622 31.823 0.017 0.000 0.651 99 V HN 0.666 nan 8.190 nan 0.000 0.450 100 N N -0.835 117.933 118.700 0.112 0.000 2.205 100 N HA -0.190 4.552 4.740 0.003 0.000 0.186 100 N C 1.692 177.159 175.510 -0.072 0.000 1.015 100 N CA 1.430 54.507 53.050 0.045 0.000 0.862 100 N CB -0.151 38.407 38.487 0.119 0.000 0.986 100 N HN 0.632 nan 8.380 nan 0.000 0.429 101 H N -0.399 118.730 119.070 0.099 0.000 2.520 101 H HA 0.220 4.778 4.556 0.003 0.000 0.279 101 H C 1.759 177.092 175.328 0.008 0.000 0.990 101 H CA 0.324 56.414 56.048 0.070 0.000 1.288 101 H CB 0.244 30.087 29.762 0.135 0.000 1.446 101 H HN 0.126 nan 8.280 nan 0.000 0.538 102 I N 0.652 121.285 120.570 0.105 0.000 2.286 102 I HA -0.237 3.935 4.170 0.003 0.000 0.248 102 I C 2.221 178.349 176.117 0.017 0.000 1.115 102 I CA 1.714 63.041 61.300 0.045 0.000 1.392 102 I CB -0.283 37.735 38.000 0.029 0.000 1.065 102 I HN 0.408 nan 8.210 nan 0.000 0.418 103 T N -1.686 112.873 114.554 0.009 0.000 3.007 103 T HA -0.132 4.220 4.350 0.003 0.000 0.270 103 T C 1.758 176.446 174.700 -0.021 0.000 1.107 103 T CA 0.856 62.952 62.100 -0.006 0.000 1.118 103 T CB -0.236 68.626 68.868 -0.009 0.000 0.889 103 T HN 0.158 nan 8.240 nan 0.000 0.506 104 R N 0.545 121.018 120.500 -0.045 0.000 2.359 104 R HA 0.295 4.637 4.340 0.003 0.000 0.231 104 R C 0.097 176.344 176.300 -0.089 0.000 0.913 104 R CA -0.163 55.888 56.100 -0.082 0.000 1.075 104 R CB 0.087 30.287 30.300 -0.166 0.000 1.087 104 R HN 0.095 nan 8.270 nan 0.000 0.515 105 K N 0.134 120.511 120.400 -0.039 0.000 3.117 105 K HA -0.165 4.157 4.320 0.003 0.000 0.269 105 K C -0.665 175.900 176.600 -0.058 0.000 1.098 105 K CA 0.597 56.874 56.287 -0.017 0.000 0.785 105 K CB -1.770 30.747 32.500 0.029 0.000 1.242 105 K HN 0.147 nan 8.250 nan 0.000 0.491 106 I N 1.621 122.152 120.570 -0.064 0.000 2.312 106 I HA 0.070 4.242 4.170 0.003 0.000 0.291 106 I C 1.495 177.638 176.117 0.044 0.000 1.031 106 I CA -0.352 60.918 61.300 -0.050 0.000 1.293 106 I CB 0.936 38.969 38.000 0.054 0.000 1.403 106 I HN 0.221 nan 8.210 nan 0.000 0.484 107 S N 5.050 120.782 115.700 0.054 0.000 2.624 107 S HA 0.464 4.935 4.470 0.003 0.000 0.263 107 S C 1.310 175.962 174.600 0.086 0.000 1.287 107 S CA -0.052 58.184 58.200 0.061 0.000 0.990 107 S CB 1.505 64.744 63.200 0.065 0.000 0.950 107 S HN 0.677 nan 8.310 nan 0.000 0.561 108 A N 1.355 124.207 122.820 0.053 0.000 1.933 108 A HA 0.143 4.465 4.320 0.003 0.000 0.218 108 A C 2.378 180.028 177.584 0.111 0.000 1.175 108 A CA 1.802 53.873 52.037 0.056 0.000 0.628 108 A CB -1.686 17.322 19.000 0.013 0.000 0.814 108 A HN 1.331 nan 8.150 nan 0.000 0.444 109 A N -0.090 122.783 122.820 0.090 0.000 1.898 109 A HA -0.157 4.164 4.320 0.003 0.000 0.216 109 A C 1.911 179.563 177.584 0.113 0.000 1.181 109 A CA 1.578 53.670 52.037 0.091 0.000 0.620 109 A CB -0.505 18.538 19.000 0.072 0.000 0.819 109 A HN 0.642 nan 8.150 nan 0.000 0.442 110 E N -1.472 118.804 120.200 0.128 0.000 2.106 110 E HA -0.150 4.201 4.350 0.003 0.000 0.192 110 E C 1.735 178.421 176.600 0.143 0.000 0.984 110 E CA 1.095 57.577 56.400 0.137 0.000 0.806 110 E CB -0.263 29.520 29.700 0.138 0.000 0.750 110 E HN 0.691 nan 8.360 nan 0.000 0.458 111 F N 1.337 121.297 119.950 0.018 0.000 2.171 111 F HA -0.069 4.461 4.527 0.005 0.000 0.300 111 F C 2.190 177.994 175.800 0.006 0.000 1.090 111 F CA 1.525 59.521 58.000 -0.007 0.000 1.293 111 F CB -0.220 38.746 39.000 -0.057 0.000 1.013 111 F HN -0.032 nan 8.300 nan 0.000 0.486 112 G N -0.159 108.747 108.800 0.177 0.000 2.535 112 G HA2 -0.227 3.735 3.960 0.003 0.000 0.218 112 G HA3 -0.227 3.735 3.960 0.003 0.000 0.218 112 G C 1.588 176.499 174.900 0.019 0.000 1.122 112 G CA 0.361 45.519 45.100 0.097 0.000 0.769 112 G HN 0.327 nan 8.290 nan 0.000 0.549 113 K N -0.486 119.917 120.400 0.004 0.000 2.362 113 K HA 0.029 4.351 4.320 0.003 0.000 0.200 113 K C 1.958 178.525 176.600 -0.054 0.000 1.046 113 K CA 0.218 56.504 56.287 -0.002 0.000 0.952 113 K CB -0.038 32.483 32.500 0.034 0.000 0.753 113 K HN 0.325 nan 8.250 nan 0.000 0.466 114 I N 1.875 122.367 120.570 -0.130 0.000 2.830 114 I HA -0.185 3.987 4.170 0.003 0.000 0.263 114 I C 1.293 177.350 176.117 -0.100 0.000 1.230 114 I CA 0.956 62.156 61.300 -0.167 0.000 1.480 114 I CB -0.203 37.610 38.000 -0.312 0.000 1.095 114 I HN 0.130 nan 8.210 nan 0.000 0.455 115 N N 0.778 119.450 118.700 -0.046 0.000 2.166 115 N HA -0.116 4.626 4.740 0.003 0.000 0.186 115 N C 1.888 177.392 175.510 -0.010 0.000 1.019 115 N CA 1.380 54.429 53.050 -0.002 0.000 0.856 115 N CB -0.612 37.894 38.487 0.032 0.000 0.993 115 N HN 0.522 nan 8.380 nan 0.000 0.426 116 G N 1.914 110.703 108.800 -0.018 0.000 2.433 116 G HA2 -0.157 3.804 3.960 0.003 0.000 0.216 116 G HA3 -0.157 3.804 3.960 0.003 0.000 0.216 116 G C -0.733 174.143 174.900 -0.039 0.000 1.186 116 G CA 0.515 45.605 45.100 -0.017 0.000 0.779 116 G HN 0.333 nan 8.290 nan 0.000 0.543 117 P HA -0.025 nan 4.420 nan 0.000 0.216 117 P C 1.927 179.163 177.300 -0.106 0.000 1.150 117 P CA 0.684 63.726 63.100 -0.096 0.000 0.837 117 P CB -0.032 31.586 31.700 -0.137 0.000 0.786 118 I N -0.421 120.082 120.570 -0.112 0.000 2.179 118 I HA -0.277 3.894 4.170 0.003 0.000 0.242 118 I C 2.459 178.514 176.117 -0.103 0.000 1.088 118 I CA 1.546 62.755 61.300 -0.152 0.000 1.357 118 I CB -0.441 37.475 38.000 -0.139 0.000 1.051 118 I HN -0.052 nan 8.210 nan 0.000 0.409 119 K N 1.396 121.775 120.400 -0.035 0.000 2.063 119 K HA -0.216 4.106 4.320 0.003 0.000 0.208 119 K C 2.101 178.701 176.600 -0.001 0.000 1.048 119 K CA 1.551 57.844 56.287 0.010 0.000 0.928 119 K CB 0.051 32.569 32.500 0.029 0.000 0.713 119 K HN 0.214 nan 8.250 nan 0.000 0.442 120 K N -0.015 120.370 120.400 -0.025 0.000 2.057 120 K HA -0.068 4.253 4.320 0.003 0.000 0.206 120 K C 1.997 178.575 176.600 -0.037 0.000 1.050 120 K CA 1.212 57.483 56.287 -0.026 0.000 0.935 120 K CB 0.060 32.540 32.500 -0.034 0.000 0.715 120 K HN -0.010 nan 8.250 nan 0.000 0.439 121 V N 1.923 121.796 119.914 -0.069 0.000 2.427 121 V HA -0.210 3.912 4.120 0.003 0.000 0.248 121 V C 2.196 178.258 176.094 -0.054 0.000 1.051 121 V CA 1.450 63.700 62.300 -0.083 0.000 1.048 121 V CB -0.371 31.372 31.823 -0.134 0.000 0.666 121 V HN 0.265 nan 8.190 nan 0.000 0.456 122 L N 0.131 121.326 121.223 -0.048 0.000 2.046 122 L HA -0.155 4.186 4.340 0.003 0.000 0.208 122 L C 2.701 179.643 176.870 0.119 0.000 1.077 122 L CA 1.599 56.467 54.840 0.046 0.000 0.747 122 L CB -0.727 41.363 42.059 0.051 0.000 0.896 122 L HN 0.362 nan 8.230 nan 0.000 0.432 123 A N -0.080 122.775 122.820 0.060 0.000 2.019 123 A HA -0.202 4.120 4.320 0.003 0.000 0.219 123 A C 2.462 180.046 177.584 0.000 0.000 1.164 123 A CA 1.752 53.811 52.037 0.037 0.000 0.644 123 A CB -0.621 18.394 19.000 0.025 0.000 0.805 123 A HN 0.540 nan 8.150 nan 0.000 0.449 124 S N -0.940 114.756 115.700 -0.007 0.000 2.474 124 S HA -0.037 4.434 4.470 0.003 0.000 0.235 124 S C 1.238 175.815 174.600 -0.038 0.000 0.997 124 S CA 1.139 59.323 58.200 -0.027 0.000 0.949 124 S CB -0.036 63.144 63.200 -0.033 0.000 0.766 124 S HN 0.396 nan 8.310 nan 0.000 0.517 125 K N 1.193 121.581 120.400 -0.020 0.000 2.455 125 K HA 0.300 4.622 4.320 0.003 0.000 0.206 125 K C -0.261 176.171 176.600 -0.280 0.000 1.027 125 K CA -0.042 56.202 56.287 -0.071 0.000 1.113 125 K CB -0.509 32.045 32.500 0.090 0.000 0.850 125 K HN 0.571 nan 8.250 nan 0.000 0.503 126 N N 0.215 118.795 118.700 -0.200 0.000 2.776 126 N HA -0.183 4.558 4.740 0.003 0.000 0.250 126 N C -1.137 174.150 175.510 -0.372 0.000 1.112 126 N CA 0.157 53.053 53.050 -0.258 0.000 0.733 126 N CB -1.358 36.959 38.487 -0.283 0.000 1.097 126 N HN 0.061 nan 8.380 nan 0.000 0.558 127 F N 1.216 121.103 119.950 -0.105 0.000 2.371 127 F HA 0.497 5.025 4.527 0.001 0.000 0.363 127 F C 1.586 177.437 175.800 0.084 0.000 1.122 127 F CA -0.278 57.628 58.000 -0.157 0.000 1.129 127 F CB 0.942 39.746 39.000 -0.327 0.000 1.173 127 F HN 0.032 nan 8.300 nan 0.000 0.489 128 G N 2.065 111.090 108.800 0.374 0.000 2.489 128 G HA2 0.021 3.983 3.960 0.003 0.000 0.271 128 G HA3 0.021 3.983 3.960 0.003 0.000 0.271 128 G C 0.695 175.771 174.900 0.294 0.000 1.427 128 G CA -0.402 44.867 45.100 0.281 0.000 1.057 128 G HN 0.525 nan 8.290 nan 0.000 0.532 129 D N -0.626 119.879 120.400 0.175 0.000 2.158 129 D HA -0.146 4.496 4.640 0.003 0.000 0.197 129 D C 2.065 178.431 176.300 0.111 0.000 0.995 129 D CA 1.180 55.256 54.000 0.128 0.000 0.846 129 D CB -0.033 40.813 40.800 0.077 0.000 0.941 129 D HN 0.519 nan 8.370 nan 0.000 0.456 130 K N -0.128 120.315 120.400 0.072 0.000 2.063 130 K HA -0.196 4.126 4.320 0.003 0.000 0.208 130 K C 2.085 178.627 176.600 -0.096 0.000 1.048 130 K CA 1.128 57.374 56.287 -0.068 0.000 0.928 130 K CB -0.155 32.226 32.500 -0.198 0.000 0.713 130 K HN 0.157 nan 8.250 nan 0.000 0.442 131 Y N 0.166 120.561 120.300 0.158 0.000 2.263 131 Y HA -0.061 4.490 4.550 0.001 0.000 0.292 131 Y C 2.382 178.444 175.900 0.271 0.000 1.130 131 Y CA 1.065 59.292 58.100 0.212 0.000 1.179 131 Y CB -0.377 38.242 38.460 0.265 0.000 0.998 131 Y HN 0.187 nan 8.280 nan 0.000 0.532 132 A N 0.419 123.443 122.820 0.341 0.000 1.933 132 A HA -0.226 4.096 4.320 0.003 0.000 0.218 132 A C 1.922 179.630 177.584 0.206 0.000 1.175 132 A CA 1.974 54.168 52.037 0.262 0.000 0.628 132 A CB -0.939 18.162 19.000 0.168 0.000 0.814 132 A HN 0.613 nan 8.150 nan 0.000 0.444 133 N N 0.054 118.830 118.700 0.128 0.000 2.188 133 N HA -0.060 4.681 4.740 0.003 0.000 0.184 133 N C 1.974 177.506 175.510 0.036 0.000 1.018 133 N CA 0.889 53.977 53.050 0.064 0.000 0.858 133 N CB -0.230 38.269 38.487 0.020 0.000 0.989 133 N HN 0.504 nan 8.380 nan 0.000 0.426 134 A N 0.658 123.489 122.820 0.018 0.000 1.877 134 A HA -0.137 4.185 4.320 0.003 0.000 0.216 134 A C 1.661 179.160 177.584 -0.142 0.000 1.186 134 A CA 1.068 53.047 52.037 -0.096 0.000 0.620 134 A CB -0.993 17.917 19.000 -0.150 0.000 0.822 134 A HN 0.419 nan 8.150 nan 0.000 0.443 135 W N -0.311 120.995 121.300 0.009 0.000 2.402 135 W HA 0.027 4.689 4.660 0.004 0.000 0.286 135 W C 2.687 179.203 176.519 -0.005 0.000 1.221 135 W CA 1.302 58.649 57.345 0.003 0.000 1.257 135 W CB -0.113 29.360 29.460 0.021 0.000 1.120 135 W HN 0.391 nan 8.180 nan 0.000 0.551 136 A N 0.260 123.189 122.820 0.182 0.000 1.969 136 A HA -0.186 4.135 4.320 0.003 0.000 0.218 136 A C 1.878 179.487 177.584 0.041 0.000 1.169 136 A CA 1.547 53.650 52.037 0.110 0.000 0.635 136 A CB -0.500 18.549 19.000 0.083 0.000 0.810 136 A HN 0.302 nan 8.150 nan 0.000 0.445 137 K N -0.985 119.407 120.400 -0.013 0.000 2.155 137 K HA -0.034 4.288 4.320 0.003 0.000 0.203 137 K C 1.825 178.366 176.600 -0.099 0.000 1.052 137 K CA 1.116 57.365 56.287 -0.063 0.000 0.948 137 K CB -0.246 32.196 32.500 -0.096 0.000 0.728 137 K HN 0.395 nan 8.250 nan 0.000 0.448 138 L N 0.859 122.005 121.223 -0.128 0.000 2.072 138 L HA -0.099 4.243 4.340 0.003 0.000 0.205 138 L C 1.929 178.742 176.870 -0.094 0.000 1.079 138 L CA 1.362 56.095 54.840 -0.178 0.000 0.752 138 L CB -0.204 41.684 42.059 -0.285 0.000 0.906 138 L HN -0.140 nan 8.230 nan 0.000 0.436 139 V N 0.253 120.191 119.914 0.041 0.000 2.407 139 V HA -0.278 3.844 4.120 0.003 0.000 0.248 139 V C 2.777 178.909 176.094 0.063 0.000 1.055 139 V CA 1.501 63.886 62.300 0.141 0.000 1.049 139 V CB -1.390 30.553 31.823 0.199 0.000 0.662 139 V HN 0.591 nan 8.190 nan 0.000 0.455 140 A N -0.323 122.501 122.820 0.007 0.000 2.019 140 A HA -0.119 4.203 4.320 0.003 0.000 0.219 140 A C 2.343 179.877 177.584 -0.083 0.000 1.164 140 A CA 1.734 53.756 52.037 -0.025 0.000 0.644 140 A CB -0.481 18.503 19.000 -0.028 0.000 0.805 140 A HN 0.372 nan 8.150 nan 0.000 0.449 141 V N -0.630 119.207 119.914 -0.129 0.000 2.358 141 V HA -0.190 3.932 4.120 0.003 0.000 0.246 141 V C 2.504 178.475 176.094 -0.205 0.000 1.047 141 V CA 1.882 64.078 62.300 -0.173 0.000 1.035 141 V CB -0.598 31.087 31.823 -0.230 0.000 0.658 141 V HN 0.375 nan 8.190 nan 0.000 0.452 142 V N -0.468 119.292 119.914 -0.257 0.000 2.453 142 V HA -0.259 3.863 4.120 0.003 0.000 0.247 142 V C 2.416 178.290 176.094 -0.367 0.000 1.048 142 V CA 1.689 63.770 62.300 -0.365 0.000 1.049 142 V CB -0.671 30.834 31.823 -0.531 0.000 0.672 142 V HN 0.567 nan 8.190 nan 0.000 0.457 143 Q N -0.022 119.627 119.800 -0.252 0.000 2.226 143 Q HA -0.147 4.194 4.340 0.003 0.000 0.204 143 Q C 2.311 178.238 176.000 -0.121 0.000 0.975 143 Q CA 1.555 57.259 55.803 -0.165 0.000 0.866 143 Q CB -0.364 28.352 28.738 -0.037 0.000 0.915 143 Q HN 0.679 nan 8.270 nan 0.000 0.440 144 A N 0.525 123.278 122.820 -0.112 0.000 2.121 144 A HA 0.021 4.343 4.320 0.003 0.000 0.218 144 A C 1.993 179.530 177.584 -0.078 0.000 1.154 144 A CA 1.311 53.301 52.037 -0.079 0.000 0.679 144 A CB -0.233 18.724 19.000 -0.071 0.000 0.795 144 A HN 0.351 nan 8.150 nan 0.000 0.458 145 A N -1.170 121.583 122.820 -0.112 0.000 2.308 145 A HA 0.559 4.880 4.320 0.003 0.000 0.217 145 A C 0.814 178.343 177.584 -0.091 0.000 1.216 145 A CA -0.123 51.858 52.037 -0.093 0.000 0.864 145 A CB -0.068 18.872 19.000 -0.100 0.000 0.902 145 A HN 0.396 nan 8.150 nan 0.000 0.499 146 L N 0.000 121.156 121.223 -0.112 0.000 2.949 146 L HA 0.000 4.342 4.340 0.003 0.000 0.249 146 L CA 0.000 54.788 54.840 -0.086 0.000 0.813 146 L CB 0.000 41.981 42.059 -0.130 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502