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 3g4v_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 0.000 174.609 174.600 0.015 0.000 1.055 2 S CA 0.000 58.212 58.200 0.019 0.000 1.107 2 S CB 0.000 63.229 63.200 0.048 0.000 0.593 3 V N 0.729 120.653 119.914 0.015 0.000 2.427 3 V HA -0.095 4.027 4.120 0.003 0.000 0.248 3 V C 2.040 178.145 176.094 0.018 0.000 1.051 3 V CA 2.278 64.572 62.300 -0.009 0.000 1.048 3 V CB -1.241 30.572 31.823 -0.018 0.000 0.666 3 V HN 0.824 nan 8.190 nan 0.000 0.456 4 Y N 1.461 121.725 120.300 -0.061 0.000 2.165 4 Y HA -0.243 4.309 4.550 0.003 0.000 0.286 4 Y C 2.423 178.290 175.900 -0.055 0.000 1.155 4 Y CA 1.864 59.931 58.100 -0.056 0.000 1.164 4 Y CB -0.343 38.091 38.460 -0.043 0.000 0.978 4 Y HN 0.338 nan 8.280 nan 0.000 0.513 5 D N -0.231 120.177 120.400 0.014 0.000 2.117 5 D HA -0.189 4.452 4.640 0.003 0.000 0.197 5 D C 2.253 178.483 176.300 -0.116 0.000 0.987 5 D CA 1.521 55.485 54.000 -0.060 0.000 0.829 5 D CB -0.483 40.314 40.800 -0.005 0.000 0.961 5 D HN 0.463 nan 8.370 nan 0.000 0.460 6 A N 1.012 123.774 122.820 -0.097 0.000 1.969 6 A HA 0.017 4.338 4.320 0.003 0.000 0.218 6 A C 2.281 179.772 177.584 -0.154 0.000 1.169 6 A CA 1.947 53.918 52.037 -0.110 0.000 0.635 6 A CB -0.407 18.535 19.000 -0.096 0.000 0.810 6 A HN 0.246 nan 8.150 nan 0.000 0.445 7 A N -0.139 122.566 122.820 -0.192 0.000 1.855 7 A HA 0.299 4.621 4.320 0.003 0.000 0.213 7 A C 2.452 179.877 177.584 -0.266 0.000 1.195 7 A CA 1.605 53.507 52.037 -0.226 0.000 0.610 7 A CB -1.078 17.789 19.000 -0.223 0.000 0.837 7 A HN 1.077 nan 8.150 nan 0.000 0.444 8 A N 0.180 122.769 122.820 -0.384 0.000 2.131 8 A HA -0.175 4.146 4.320 0.003 0.000 0.220 8 A C 2.046 179.498 177.584 -0.219 0.000 1.158 8 A CA 1.970 53.782 52.037 -0.375 0.000 0.665 8 A CB -0.551 18.132 19.000 -0.529 0.000 0.795 8 A HN 0.781 nan 8.150 nan 0.000 0.460 9 Q N -0.142 119.550 119.800 -0.180 0.000 2.187 9 Q HA 0.135 4.476 4.340 0.003 0.000 0.199 9 Q C 0.511 176.439 176.000 -0.119 0.000 0.957 9 Q CA 0.525 56.251 55.803 -0.128 0.000 0.857 9 Q CB -0.853 27.822 28.738 -0.106 0.000 0.929 9 Q HN 0.494 nan 8.270 nan 0.000 0.453 10 L N 3.809 124.950 121.223 -0.137 0.000 2.780 10 L HA 0.007 4.348 4.340 0.003 0.000 0.275 10 L C 0.293 177.095 176.870 -0.113 0.000 1.153 10 L CA 0.190 54.951 54.840 -0.132 0.000 0.993 10 L CB -0.649 41.316 42.059 -0.155 0.000 1.319 10 L HN 0.372 nan 8.230 nan 0.000 0.479 11 T N -0.135 114.362 114.554 -0.096 0.000 2.816 11 T HA 0.420 4.772 4.350 0.003 0.000 0.282 11 T C 1.315 175.971 174.700 -0.073 0.000 0.993 11 T CA -0.294 61.760 62.100 -0.078 0.000 0.994 11 T CB 1.644 70.473 68.868 -0.066 0.000 1.025 11 T HN 0.535 nan 8.240 nan 0.000 0.529 12 A N 0.767 123.554 122.820 -0.056 0.000 1.940 12 A HA -0.120 4.201 4.320 0.003 0.000 0.219 12 A C 2.026 179.584 177.584 -0.043 0.000 1.176 12 A CA 1.772 53.782 52.037 -0.045 0.000 0.631 12 A CB -0.999 17.982 19.000 -0.032 0.000 0.814 12 A HN 0.925 nan 8.150 nan 0.000 0.446 13 D N -0.314 120.058 120.400 -0.046 0.000 2.144 13 D HA -0.084 4.557 4.640 0.003 0.000 0.200 13 D C 2.069 178.331 176.300 -0.064 0.000 0.978 13 D CA 1.420 55.393 54.000 -0.046 0.000 0.833 13 D CB -0.373 40.398 40.800 -0.049 0.000 0.961 13 D HN 0.264 nan 8.370 nan 0.000 0.470 14 V N 1.434 121.299 119.914 -0.082 0.000 2.358 14 V HA -0.212 3.910 4.120 0.003 0.000 0.246 14 V C 2.342 178.362 176.094 -0.123 0.000 1.047 14 V CA 1.493 63.727 62.300 -0.109 0.000 1.035 14 V CB -0.339 31.412 31.823 -0.120 0.000 0.658 14 V HN 0.138 nan 8.190 nan 0.000 0.452 15 K N 0.192 120.527 120.400 -0.109 0.000 2.147 15 K HA -0.232 4.089 4.320 0.003 0.000 0.205 15 K C 2.203 178.765 176.600 -0.063 0.000 1.049 15 K CA 1.441 57.662 56.287 -0.110 0.000 0.936 15 K CB -0.187 32.260 32.500 -0.088 0.000 0.722 15 K HN 0.230 nan 8.250 nan 0.000 0.446 16 K N 1.732 122.115 120.400 -0.029 0.000 2.057 16 K HA -0.144 4.177 4.320 0.003 0.000 0.206 16 K C 1.392 178.037 176.600 0.075 0.000 1.050 16 K CA 1.775 58.075 56.287 0.022 0.000 0.935 16 K CB -0.174 32.341 32.500 0.024 0.000 0.715 16 K HN 0.019 nan 8.250 nan 0.000 0.439 17 D N 0.215 120.650 120.400 0.058 0.000 2.178 17 D HA -0.100 4.541 4.640 0.003 0.000 0.202 17 D C 1.936 178.356 176.300 0.199 0.000 0.974 17 D CA 0.935 55.051 54.000 0.193 0.000 0.841 17 D CB 0.001 40.783 40.800 -0.029 0.000 0.953 17 D HN 0.216 nan 8.370 nan 0.000 0.478 18 L N 0.465 121.663 121.223 -0.042 0.000 2.056 18 L HA -0.106 4.235 4.340 0.003 0.000 0.207 18 L C 2.648 179.534 176.870 0.026 0.000 1.078 18 L CA 1.045 55.750 54.840 -0.225 0.000 0.749 18 L CB -0.190 41.566 42.059 -0.505 0.000 0.901 18 L HN -0.071 nan 8.230 nan 0.000 0.433 19 R N -0.123 120.402 120.500 0.042 0.000 2.075 19 R HA -0.138 4.203 4.340 0.003 0.000 0.232 19 R C 1.893 178.291 176.300 0.163 0.000 1.126 19 R CA 1.464 57.639 56.100 0.125 0.000 0.963 19 R CB -0.414 29.932 30.300 0.078 0.000 0.858 19 R HN 0.369 nan 8.270 nan 0.000 0.435 20 D N 0.335 120.820 120.400 0.141 0.000 2.144 20 D HA -0.116 4.526 4.640 0.003 0.000 0.199 20 D C 2.050 178.334 176.300 -0.026 0.000 0.984 20 D CA 1.823 55.897 54.000 0.124 0.000 0.834 20 D CB -0.170 40.759 40.800 0.215 0.000 0.955 20 D HN 0.226 nan 8.370 nan 0.000 0.465 21 S N -0.483 115.106 115.700 -0.185 0.000 2.406 21 S HA -0.122 4.350 4.470 0.003 0.000 0.228 21 S C 1.993 176.455 174.600 -0.230 0.000 1.020 21 S CA 0.153 57.895 58.200 -0.765 0.000 0.965 21 S CB -0.844 61.932 63.200 -0.708 0.000 0.798 21 S HN 0.494 nan 8.310 nan 0.000 0.488 22 W N 2.752 124.038 121.300 -0.023 0.000 2.425 22 W HA 0.014 4.674 4.660 0.001 0.000 0.277 22 W C 1.615 178.124 176.519 -0.016 0.000 1.231 22 W CA 0.935 58.315 57.345 0.058 0.000 1.248 22 W CB -0.102 29.471 29.460 0.188 0.000 1.117 22 W HN 0.336 nan 8.180 nan 0.000 0.568 23 K N 0.043 120.435 120.400 -0.013 0.000 2.074 23 K HA -0.211 4.111 4.320 0.003 0.000 0.209 23 K C 1.790 178.281 176.600 -0.181 0.000 1.048 23 K CA 1.995 58.232 56.287 -0.084 0.000 0.926 23 K CB -0.486 32.026 32.500 0.019 0.000 0.713 23 K HN 0.050 nan 8.250 nan 0.000 0.444 24 V N 0.917 120.748 119.914 -0.139 0.000 2.256 24 V HA -0.189 3.932 4.120 0.003 0.000 0.240 24 V C 2.115 178.068 176.094 -0.235 0.000 1.036 24 V CA 1.320 63.559 62.300 -0.102 0.000 1.008 24 V CB -0.319 31.575 31.823 0.118 0.000 0.648 24 V HN 0.132 nan 8.190 nan 0.000 0.453 25 I N 1.665 122.057 120.570 -0.297 0.000 2.208 25 I HA -0.162 4.010 4.170 0.003 0.000 0.245 25 I C 2.442 178.159 176.117 -0.667 0.000 1.097 25 I CA 1.914 62.985 61.300 -0.381 0.000 1.363 25 I CB -1.212 36.583 38.000 -0.342 0.000 1.051 25 I HN 0.336 nan 8.210 nan 0.000 0.413 26 G N -0.708 107.385 108.800 -1.178 0.000 2.625 26 G HA2 -0.167 3.794 3.960 0.003 0.000 0.214 26 G HA3 -0.167 3.794 3.960 0.003 0.000 0.214 26 G C 1.669 176.061 174.900 -0.847 0.000 1.132 26 G CA 0.918 44.952 45.100 -1.777 0.000 0.782 26 G HN 0.525 nan 8.290 nan 0.000 0.538 27 S N -0.865 114.513 115.700 -0.536 0.000 2.489 27 S HA 0.015 4.486 4.470 0.003 0.000 0.228 27 S C 0.738 175.197 174.600 -0.236 0.000 0.995 27 S CA 0.689 58.706 58.200 -0.305 0.000 0.934 27 S CB 0.307 63.384 63.200 -0.205 0.000 0.771 27 S HN 0.161 nan 8.310 nan 0.000 0.522 28 D N 0.826 121.066 120.400 -0.266 0.000 2.441 28 D HA 0.355 4.997 4.640 0.003 0.000 0.287 28 D C 0.580 176.752 176.300 -0.215 0.000 1.198 28 D CA -0.387 53.499 54.000 -0.189 0.000 0.894 28 D CB 0.628 41.340 40.800 -0.147 0.000 1.070 28 D HN 0.122 nan 8.370 nan 0.000 0.499 29 K N 0.948 121.213 120.400 -0.225 0.000 2.057 29 K HA -0.141 4.181 4.320 0.003 0.000 0.207 29 K C 1.776 178.299 176.600 -0.129 0.000 1.049 29 K CA 0.846 57.000 56.287 -0.222 0.000 0.931 29 K CB 0.384 32.717 32.500 -0.278 0.000 0.714 29 K HN 0.181 nan 8.250 nan 0.000 0.440 30 K N 0.652 121.004 120.400 -0.080 0.000 2.025 30 K HA -0.119 4.202 4.320 0.003 0.000 0.207 30 K C 2.214 178.780 176.600 -0.057 0.000 1.049 30 K CA 1.599 57.860 56.287 -0.044 0.000 0.933 30 K CB -0.280 32.209 32.500 -0.017 0.000 0.714 30 K HN 0.194 nan 8.250 nan 0.000 0.438 31 G N 0.978 109.735 108.800 -0.071 0.000 2.421 31 G HA2 -0.235 3.727 3.960 0.003 0.000 0.216 31 G HA3 -0.235 3.727 3.960 0.003 0.000 0.216 31 G C 1.321 176.168 174.900 -0.088 0.000 1.171 31 G CA 0.760 45.818 45.100 -0.071 0.000 0.775 31 G HN 0.310 nan 8.290 nan 0.000 0.543 32 N N 1.050 119.678 118.700 -0.120 0.000 2.354 32 N HA -0.038 4.703 4.740 0.003 0.000 0.179 32 N C 2.295 177.725 175.510 -0.133 0.000 1.021 32 N CA 1.007 53.974 53.050 -0.138 0.000 0.887 32 N CB -0.308 38.068 38.487 -0.186 0.000 0.974 32 N HN 0.328 nan 8.380 nan 0.000 0.437 33 G N 0.805 109.533 108.800 -0.120 0.000 2.394 33 G HA2 -0.127 3.835 3.960 0.003 0.000 0.214 33 G HA3 -0.127 3.835 3.960 0.003 0.000 0.214 33 G C 1.676 176.520 174.900 -0.093 0.000 1.176 33 G CA 0.404 45.439 45.100 -0.108 0.000 0.786 33 G HN 0.147 nan 8.290 nan 0.000 0.533 34 V N 1.604 121.478 119.914 -0.066 0.000 2.427 34 V HA -0.096 4.025 4.120 0.003 0.000 0.248 34 V C 3.307 179.357 176.094 -0.073 0.000 1.051 34 V CA 1.869 64.141 62.300 -0.046 0.000 1.048 34 V CB -0.694 31.117 31.823 -0.019 0.000 0.666 34 V HN 0.459 nan 8.190 nan 0.000 0.456 35 A N 0.054 122.824 122.820 -0.082 0.000 1.933 35 A HA -0.202 4.120 4.320 0.003 0.000 0.218 35 A C 2.158 179.667 177.584 -0.125 0.000 1.175 35 A CA 2.107 54.090 52.037 -0.089 0.000 0.628 35 A CB -0.541 18.407 19.000 -0.086 0.000 0.814 35 A HN 0.475 nan 8.150 nan 0.000 0.444 36 L N -0.990 120.143 121.223 -0.150 0.000 2.017 36 L HA -0.139 4.203 4.340 0.003 0.000 0.208 36 L C 2.279 178.987 176.870 -0.269 0.000 1.073 36 L CA 2.124 56.850 54.840 -0.189 0.000 0.745 36 L CB -0.549 41.398 42.059 -0.186 0.000 0.894 36 L HN 0.283 nan 8.230 nan 0.000 0.432 37 M N -0.327 119.093 119.600 -0.300 0.000 2.117 37 M HA -0.129 4.353 4.480 0.003 0.000 0.262 37 M C 2.348 178.223 176.300 -0.708 0.000 1.065 37 M CA 2.131 57.093 55.300 -0.563 0.000 1.114 37 M CB -1.884 30.498 32.600 -0.363 0.000 1.361 37 M HN 0.607 nan 8.290 nan 0.000 0.408 38 T N -2.605 111.788 114.554 -0.267 0.000 2.788 38 T HA -0.107 4.245 4.350 0.003 0.000 0.268 38 T C 1.803 176.443 174.700 -0.100 0.000 1.044 38 T CA 1.992 64.053 62.100 -0.064 0.000 1.139 38 T CB -0.947 67.924 68.868 0.006 0.000 0.867 38 T HN 0.278 nan 8.240 nan 0.000 0.454 39 T N 2.195 116.659 114.554 -0.151 0.000 2.821 39 T HA 0.054 4.405 4.350 0.003 0.000 0.267 39 T C 1.783 176.400 174.700 -0.138 0.000 1.046 39 T CA 1.166 63.198 62.100 -0.112 0.000 1.139 39 T CB -0.513 68.288 68.868 -0.111 0.000 0.871 39 T HN 0.260 nan 8.240 nan 0.000 0.454 40 L N 0.599 121.656 121.223 -0.277 0.000 2.046 40 L HA 0.007 4.349 4.340 0.003 0.000 0.208 40 L C 1.822 178.608 176.870 -0.140 0.000 1.077 40 L CA 1.804 56.480 54.840 -0.273 0.000 0.747 40 L CB -0.777 41.004 42.059 -0.463 0.000 0.896 40 L HN 0.132 nan 8.230 nan 0.000 0.432 41 F N -0.025 119.893 119.950 -0.053 0.000 2.234 41 F HA -0.004 4.524 4.527 0.001 0.000 0.299 41 F C 2.533 178.322 175.800 -0.019 0.000 1.087 41 F CA 0.741 58.721 58.000 -0.035 0.000 1.340 41 F CB -1.642 37.320 39.000 -0.063 0.000 1.031 41 F HN 0.199 nan 8.300 nan 0.000 0.500 42 A N -0.047 122.856 122.820 0.138 0.000 1.897 42 A HA -0.123 4.198 4.320 0.003 0.000 0.215 42 A C 1.852 179.468 177.584 0.052 0.000 1.181 42 A CA 1.894 53.977 52.037 0.077 0.000 0.620 42 A CB -0.636 18.388 19.000 0.040 0.000 0.821 42 A HN 0.244 nan 8.150 nan 0.000 0.443 43 D N -0.501 119.920 120.400 0.034 0.000 2.271 43 D HA 0.025 4.667 4.640 0.003 0.000 0.206 43 D C -0.254 176.071 176.300 0.042 0.000 0.967 43 D CA 0.709 54.724 54.000 0.026 0.000 0.867 43 D CB -0.185 40.617 40.800 0.004 0.000 0.960 43 D HN 0.438 nan 8.370 nan 0.000 0.509 44 N N 0.420 119.160 118.700 0.067 0.000 2.813 44 N HA 0.140 4.881 4.740 0.003 0.000 0.282 44 N C 0.344 175.934 175.510 0.133 0.000 1.748 44 N CA -0.084 53.020 53.050 0.090 0.000 0.860 44 N CB 1.213 39.756 38.487 0.094 0.000 1.204 44 N HN -0.193 nan 8.380 nan 0.000 0.490 45 Q N 0.564 120.426 119.800 0.102 0.000 2.297 45 Q HA -0.214 4.127 4.340 0.003 0.000 0.208 45 Q C 1.772 177.816 176.000 0.074 0.000 0.981 45 Q CA 1.088 56.947 55.803 0.094 0.000 0.876 45 Q CB 0.045 28.812 28.738 0.050 0.000 0.921 45 Q HN 0.584 nan 8.270 nan 0.000 0.446 46 E N 0.240 120.477 120.200 0.063 0.000 2.338 46 E HA -0.163 4.188 4.350 0.003 0.000 0.197 46 E C 1.329 177.929 176.600 0.000 0.000 1.007 46 E CA 1.653 58.064 56.400 0.018 0.000 0.849 46 E CB -0.293 29.420 29.700 0.022 0.000 0.774 46 E HN 0.485 nan 8.360 nan 0.000 0.506 47 T N -1.481 113.160 114.554 0.145 0.000 3.067 47 T HA 0.155 4.506 4.350 0.003 0.000 0.257 47 T C 2.131 177.051 174.700 0.365 0.000 1.105 47 T CA 0.131 62.407 62.100 0.292 0.000 1.104 47 T CB -0.446 68.737 68.868 0.524 0.000 0.925 47 T HN 0.108 nan 8.240 nan 0.000 0.498 48 I N 2.130 122.840 120.570 0.234 0.000 2.185 48 I HA -0.157 4.015 4.170 0.003 0.000 0.246 48 I C 2.965 179.117 176.117 0.059 0.000 1.088 48 I CA 1.594 62.934 61.300 0.067 0.000 1.347 48 I CB -0.910 37.018 38.000 -0.120 0.000 1.041 48 I HN 0.462 nan 8.210 nan 0.000 0.415 49 G N -0.129 108.635 108.800 -0.060 0.000 2.485 49 G HA2 -0.272 3.689 3.960 0.003 0.000 0.221 49 G HA3 -0.272 3.689 3.960 0.003 0.000 0.221 49 G C 1.356 176.208 174.900 -0.079 0.000 1.115 49 G CA 0.623 45.652 45.100 -0.119 0.000 0.751 49 G HN 0.316 nan 8.290 nan 0.000 0.567 50 Y N -0.471 119.811 120.300 -0.029 0.000 2.421 50 Y HA 0.163 4.714 4.550 0.002 0.000 0.292 50 Y C 1.236 176.874 175.900 -0.436 0.000 1.136 50 Y CA -0.177 57.770 58.100 -0.254 0.000 1.255 50 Y CB -0.226 37.992 38.460 -0.404 0.000 0.991 50 Y HN 0.212 nan 8.280 nan 0.000 0.552 51 F N 0.353 120.379 119.950 0.127 0.000 2.837 51 F HA 0.214 4.743 4.527 0.003 0.000 0.298 51 F C 1.588 177.360 175.800 -0.046 0.000 1.161 51 F CA -0.721 57.293 58.000 0.024 0.000 1.353 51 F CB -0.299 38.715 39.000 0.023 0.000 0.951 51 F HN -0.012 nan 8.300 nan 0.000 0.508 52 K N 0.412 120.853 120.400 0.067 0.000 2.211 52 K HA -0.213 4.109 4.320 0.003 0.000 0.204 52 K C 2.056 178.671 176.600 0.026 0.000 1.047 52 K CA 1.249 57.550 56.287 0.024 0.000 0.935 52 K CB -0.255 32.246 32.500 0.003 0.000 0.728 52 K HN 0.303 nan 8.250 nan 0.000 0.452 53 R N 1.407 121.929 120.500 0.037 0.000 2.152 53 R HA -0.019 4.323 4.340 0.003 0.000 0.232 53 R C 1.859 178.183 176.300 0.041 0.000 1.117 53 R CA 0.884 57.004 56.100 0.034 0.000 0.981 53 R CB -0.178 30.144 30.300 0.036 0.000 0.870 53 R HN 0.302 nan 8.270 nan 0.000 0.451 54 L N 0.167 121.423 121.223 0.055 0.000 2.610 54 L HA 0.143 4.484 4.340 0.003 0.000 0.232 54 L C 1.348 178.226 176.870 0.012 0.000 1.149 54 L CA 0.387 55.253 54.840 0.042 0.000 0.872 54 L CB -0.487 41.599 42.059 0.045 0.000 0.992 54 L HN 0.524 nan 8.230 nan 0.000 0.447 55 G N 0.748 109.548 108.800 0.000 0.000 2.512 55 G HA2 -0.328 3.634 3.960 0.003 0.000 0.254 55 G HA3 -0.328 3.634 3.960 0.003 0.000 0.254 55 G C -0.251 174.621 174.900 -0.047 0.000 1.199 55 G CA 0.013 45.103 45.100 -0.016 0.000 0.941 55 G HN 0.280 nan 8.290 nan 0.000 0.569 56 D N 1.544 121.917 120.400 -0.044 0.000 2.402 56 D HA 0.340 4.982 4.640 0.003 0.000 0.235 56 D C 1.963 178.215 176.300 -0.080 0.000 1.226 56 D CA 0.468 54.429 54.000 -0.065 0.000 0.918 56 D CB 0.640 41.415 40.800 -0.042 0.000 1.043 56 D HN 1.064 nan 8.370 nan 0.000 0.506 57 V N 1.942 121.763 119.914 -0.155 0.000 3.305 57 V HA -0.105 4.016 4.120 0.003 0.000 0.269 57 V C 1.790 177.830 176.094 -0.090 0.000 1.157 57 V CA 1.326 63.521 62.300 -0.175 0.000 1.157 57 V CB -0.905 30.595 31.823 -0.538 0.000 0.772 57 V HN 0.478 nan 8.190 nan 0.000 0.498 58 S N -0.622 115.030 115.700 -0.081 0.000 2.522 58 S HA -0.053 4.419 4.470 0.003 0.000 0.227 58 S C 1.749 176.343 174.600 -0.009 0.000 0.986 58 S CA 0.428 58.609 58.200 -0.032 0.000 0.929 58 S CB -0.339 62.838 63.200 -0.038 0.000 0.769 58 S HN 0.612 nan 8.310 nan 0.000 0.529 59 Q N 1.226 121.019 119.800 -0.012 0.000 2.435 59 Q HA 0.196 4.538 4.340 0.003 0.000 0.207 59 Q C 1.749 177.756 176.000 0.011 0.000 0.956 59 Q CA 0.700 56.502 55.803 -0.001 0.000 0.917 59 Q CB -0.909 27.828 28.738 -0.003 0.000 0.997 59 Q HN 0.698 nan 8.270 nan 0.000 0.497 60 G N 1.552 110.366 108.800 0.024 0.000 2.611 60 G HA2 -0.457 3.505 3.960 0.003 0.000 0.301 60 G HA3 -0.457 3.505 3.960 0.003 0.000 0.301 60 G C 0.851 175.768 174.900 0.029 0.000 1.233 60 G CA 0.755 45.875 45.100 0.034 0.000 0.993 60 G HN 0.355 nan 8.290 nan 0.000 0.553 61 M N 1.069 120.680 119.600 0.019 0.000 2.144 61 M HA 0.064 4.546 4.480 0.003 0.000 0.260 61 M C 2.797 179.107 176.300 0.017 0.000 1.067 61 M CA 2.995 58.304 55.300 0.016 0.000 1.095 61 M CB -0.838 31.766 32.600 0.006 0.000 1.365 61 M HN 1.299 nan 8.290 nan 0.000 0.406 62 A N -0.383 122.445 122.820 0.014 0.000 2.067 62 A HA -0.093 4.228 4.320 0.003 0.000 0.219 62 A C 1.266 178.860 177.584 0.016 0.000 1.158 62 A CA 0.963 53.007 52.037 0.012 0.000 0.661 62 A CB -0.934 18.071 19.000 0.008 0.000 0.801 62 A HN 0.592 nan 8.150 nan 0.000 0.452 63 N N 1.227 119.939 118.700 0.020 0.000 2.401 63 N HA -0.008 4.734 4.740 0.003 0.000 0.255 63 N C 0.318 175.849 175.510 0.035 0.000 1.110 63 N CA 0.373 53.438 53.050 0.024 0.000 0.949 63 N CB 0.645 39.145 38.487 0.023 0.000 1.110 63 N HN 0.477 nan 8.380 nan 0.000 0.490 64 D N 4.206 124.626 120.400 0.033 0.000 2.144 64 D HA -0.205 4.437 4.640 0.003 0.000 0.199 64 D C 0.809 177.144 176.300 0.058 0.000 0.984 64 D CA 1.366 55.391 54.000 0.041 0.000 0.834 64 D CB 0.142 40.962 40.800 0.033 0.000 0.955 64 D HN 0.481 nan 8.370 nan 0.000 0.465 65 K N -0.309 120.126 120.400 0.058 0.000 2.057 65 K HA -0.073 4.249 4.320 0.003 0.000 0.206 65 K C 2.261 178.929 176.600 0.114 0.000 1.050 65 K CA 0.606 56.940 56.287 0.079 0.000 0.935 65 K CB -0.152 32.385 32.500 0.062 0.000 0.715 65 K HN 0.090 nan 8.250 nan 0.000 0.439 66 L N 1.454 122.735 121.223 0.096 0.000 2.093 66 L HA -0.099 4.243 4.340 0.003 0.000 0.208 66 L C 2.325 179.281 176.870 0.144 0.000 1.085 66 L CA 1.527 56.443 54.840 0.126 0.000 0.755 66 L CB -0.359 41.756 42.059 0.094 0.000 0.904 66 L HN 0.002 nan 8.230 nan 0.000 0.435 67 R N -0.730 119.828 120.500 0.096 0.000 2.073 67 R HA -0.116 4.226 4.340 0.003 0.000 0.234 67 R C 2.186 178.540 176.300 0.090 0.000 1.134 67 R CA 1.435 57.581 56.100 0.076 0.000 0.952 67 R CB -0.797 29.535 30.300 0.052 0.000 0.850 67 R HN 0.538 nan 8.270 nan 0.000 0.433 68 G N -0.814 108.047 108.800 0.102 0.000 2.422 68 G HA2 -0.341 3.620 3.960 0.003 0.000 0.218 68 G HA3 -0.341 3.620 3.960 0.003 0.000 0.218 68 G C 1.240 176.219 174.900 0.131 0.000 1.146 68 G CA 1.319 46.482 45.100 0.105 0.000 0.769 68 G HN 0.528 nan 8.290 nan 0.000 0.547 69 H N 0.823 119.940 119.070 0.078 0.000 2.357 69 H HA 0.021 4.578 4.556 0.002 0.000 0.301 69 H C 2.688 178.060 175.328 0.073 0.000 1.082 69 H CA 1.945 58.049 56.048 0.093 0.000 1.342 69 H CB -0.053 29.779 29.762 0.117 0.000 1.389 69 H HN 0.271 nan 8.280 nan 0.000 0.511 70 S N 0.031 115.750 115.700 0.032 0.000 2.382 70 S HA -0.103 4.369 4.470 0.003 0.000 0.228 70 S C 2.246 176.806 174.600 -0.066 0.000 1.027 70 S CA 1.354 59.522 58.200 -0.053 0.000 0.991 70 S CB -0.186 63.026 63.200 0.020 0.000 0.823 70 S HN 0.408 nan 8.310 nan 0.000 0.469 71 I N 1.372 121.946 120.570 0.007 0.000 2.202 71 I HA -0.165 4.007 4.170 0.003 0.000 0.242 71 I C 2.475 178.675 176.117 0.139 0.000 1.091 71 I CA 1.150 62.488 61.300 0.064 0.000 1.368 71 I CB -0.826 37.249 38.000 0.126 0.000 1.058 71 I HN 0.257 nan 8.210 nan 0.000 0.410 72 T N 1.466 116.082 114.554 0.104 0.000 2.788 72 T HA -0.192 4.159 4.350 0.003 0.000 0.268 72 T C 1.960 176.677 174.700 0.029 0.000 1.044 72 T CA 1.226 63.405 62.100 0.131 0.000 1.139 72 T CB -0.358 68.548 68.868 0.063 0.000 0.867 72 T HN 0.328 nan 8.240 nan 0.000 0.454 73 L N 0.362 121.496 121.223 -0.148 0.000 2.083 73 L HA -0.093 4.249 4.340 0.003 0.000 0.209 73 L C 2.235 179.011 176.870 -0.157 0.000 1.083 73 L CA 1.321 56.031 54.840 -0.216 0.000 0.752 73 L CB -0.325 41.555 42.059 -0.299 0.000 0.899 73 L HN 0.184 nan 8.230 nan 0.000 0.433 74 M N -1.322 118.224 119.600 -0.090 0.000 2.296 74 M HA -0.191 4.290 4.480 0.003 0.000 0.265 74 M C 2.050 178.306 176.300 -0.074 0.000 1.064 74 M CA 1.558 56.838 55.300 -0.033 0.000 1.109 74 M CB -1.109 31.431 32.600 -0.099 0.000 1.396 74 M HN 0.305 nan 8.290 nan 0.000 0.430 75 Y N 0.054 120.362 120.300 0.013 0.000 2.457 75 Y HA 0.069 4.621 4.550 0.004 0.000 0.292 75 Y C 2.470 178.297 175.900 -0.121 0.000 1.125 75 Y CA 0.969 59.078 58.100 0.014 0.000 1.254 75 Y CB -0.685 37.797 38.460 0.035 0.000 1.012 75 Y HN 0.241 nan 8.280 nan 0.000 0.555 76 A N -0.100 122.606 122.820 -0.191 0.000 1.897 76 A HA -0.101 4.221 4.320 0.003 0.000 0.215 76 A C 2.126 179.139 177.584 -0.950 0.000 1.181 76 A CA 1.251 52.889 52.037 -0.665 0.000 0.620 76 A CB -0.888 17.368 19.000 -1.240 0.000 0.821 76 A HN 0.441 nan 8.150 nan 0.000 0.443 77 L N -0.982 119.847 121.223 -0.657 0.000 2.141 77 L HA -0.187 4.154 4.340 0.003 0.000 0.209 77 L C 2.790 179.240 176.870 -0.702 0.000 1.094 77 L CA 1.511 55.980 54.840 -0.618 0.000 0.763 77 L CB -0.441 41.341 42.059 -0.460 0.000 0.908 77 L HN 0.472 nan 8.230 nan 0.000 0.437 78 Q N 0.746 120.270 119.800 -0.460 0.000 2.084 78 Q HA -0.228 4.114 4.340 0.003 0.000 0.202 78 Q C 2.005 177.928 176.000 -0.128 0.000 0.978 78 Q CA 1.770 57.445 55.803 -0.213 0.000 0.844 78 Q CB -0.253 28.587 28.738 0.169 0.000 0.898 78 Q HN 0.321 nan 8.270 nan 0.000 0.426 79 N N -0.580 118.063 118.700 -0.096 0.000 2.069 79 N HA -0.148 4.594 4.740 0.003 0.000 0.191 79 N C 1.358 176.930 175.510 0.103 0.000 1.031 79 N CA 1.455 54.520 53.050 0.025 0.000 0.852 79 N CB -0.324 38.209 38.487 0.076 0.000 1.018 79 N HN 0.240 nan 8.380 nan 0.000 0.423 80 F N 1.421 121.335 119.950 -0.060 0.000 2.095 80 F HA -0.093 4.435 4.527 0.002 0.000 0.298 80 F C 2.370 178.061 175.800 -0.181 0.000 1.104 80 F CA 0.361 58.298 58.000 -0.104 0.000 1.232 80 F CB -0.989 37.929 39.000 -0.136 0.000 0.987 80 F HN 0.031 nan 8.300 nan 0.000 0.475 81 I N 0.259 120.765 120.570 -0.107 0.000 2.208 81 I HA -0.262 3.909 4.170 0.003 0.000 0.245 81 I C 1.925 177.995 176.117 -0.079 0.000 1.097 81 I CA 1.500 62.675 61.300 -0.208 0.000 1.363 81 I CB -1.262 36.460 38.000 -0.464 0.000 1.051 81 I HN 0.114 nan 8.210 nan 0.000 0.413 82 D N 0.395 120.780 120.400 -0.025 0.000 2.219 82 D HA -0.127 4.514 4.640 0.003 0.000 0.205 82 D C 1.933 178.250 176.300 0.028 0.000 0.970 82 D CA 0.771 54.786 54.000 0.024 0.000 0.851 82 D CB -0.050 40.783 40.800 0.056 0.000 0.943 82 D HN 0.380 nan 8.370 nan 0.000 0.488 83 Q N 0.046 119.869 119.800 0.039 0.000 2.360 83 Q HA 0.152 4.494 4.340 0.003 0.000 0.202 83 Q C 2.299 178.297 176.000 -0.004 0.000 0.915 83 Q CA -0.146 55.679 55.803 0.036 0.000 0.943 83 Q CB 0.248 29.032 28.738 0.076 0.000 1.064 83 Q HN 0.381 nan 8.270 nan 0.000 0.511 84 L N 0.751 121.956 121.223 -0.031 0.000 2.043 84 L HA -0.228 4.114 4.340 0.003 0.000 0.212 84 L C 1.231 178.067 176.870 -0.058 0.000 1.075 84 L CA 1.376 56.175 54.840 -0.068 0.000 0.752 84 L CB -0.342 41.662 42.059 -0.091 0.000 0.891 84 L HN 0.147 nan 8.230 nan 0.000 0.432 85 D N -0.414 119.966 120.400 -0.034 0.000 2.363 85 D HA -0.057 4.585 4.640 0.003 0.000 0.226 85 D C 0.589 176.878 176.300 -0.019 0.000 1.020 85 D CA 0.609 54.593 54.000 -0.028 0.000 0.892 85 D CB -0.139 40.653 40.800 -0.014 0.000 0.900 85 D HN 0.190 nan 8.370 nan 0.000 0.531 86 N N 0.223 118.915 118.700 -0.013 0.000 2.690 86 N HA 0.128 4.870 4.740 0.003 0.000 0.255 86 N C -2.208 173.307 175.510 0.008 0.000 1.195 86 N CA -1.700 51.354 53.050 0.006 0.000 0.790 86 N CB 1.831 40.330 38.487 0.020 0.000 1.216 86 N HN -0.280 nan 8.380 nan 0.000 0.528 87 P HA -0.148 nan 4.420 nan 0.000 0.217 87 P C 0.741 178.101 177.300 0.099 0.000 1.151 87 P CA 1.201 64.282 63.100 -0.032 0.000 0.849 87 P CB 0.476 32.067 31.700 -0.181 0.000 0.787 88 D N -0.773 119.727 120.400 0.167 0.000 2.123 88 D HA -0.161 4.481 4.640 0.003 0.000 0.196 88 D C 1.458 177.805 176.300 0.078 0.000 0.992 88 D CA 1.222 55.311 54.000 0.149 0.000 0.833 88 D CB -0.553 40.305 40.800 0.097 0.000 0.954 88 D HN 0.224 nan 8.370 nan 0.000 0.455 89 D N 0.287 120.722 120.400 0.057 0.000 2.149 89 D HA -0.084 4.558 4.640 0.003 0.000 0.201 89 D C 2.233 178.565 176.300 0.053 0.000 0.972 89 D CA 0.118 54.147 54.000 0.048 0.000 0.835 89 D CB -0.232 40.594 40.800 0.044 0.000 0.966 89 D HN 0.121 nan 8.370 nan 0.000 0.476 90 L N 0.898 122.142 121.223 0.035 0.000 2.046 90 L HA -0.144 4.198 4.340 0.003 0.000 0.208 90 L C 2.218 179.084 176.870 -0.007 0.000 1.077 90 L CA 1.324 56.169 54.840 0.009 0.000 0.747 90 L CB -0.489 41.535 42.059 -0.059 0.000 0.896 90 L HN -0.154 nan 8.230 nan 0.000 0.432 91 V N -0.183 119.739 119.914 0.014 0.000 2.287 91 V HA -0.370 3.752 4.120 0.003 0.000 0.248 91 V C 2.880 178.987 176.094 0.022 0.000 1.053 91 V CA 1.821 64.134 62.300 0.021 0.000 1.027 91 V CB -1.072 30.810 31.823 0.098 0.000 0.646 91 V HN 0.869 nan 8.190 nan 0.000 0.447 92 C N 0.537 119.856 119.300 0.032 0.000 2.435 92 C HA -0.019 4.443 4.460 0.003 0.000 0.279 92 C C 2.602 177.611 174.990 0.031 0.000 1.321 92 C CA 0.679 59.709 59.018 0.021 0.000 1.752 92 C CB -1.507 26.241 27.740 0.013 0.000 1.959 92 C HN 0.493 nan 8.230 nan 0.000 0.500 93 V N -0.016 119.945 119.914 0.078 0.000 2.488 93 V HA 0.013 4.135 4.120 0.003 0.000 0.246 93 V C 2.435 178.692 176.094 0.272 0.000 1.046 93 V CA 1.779 64.166 62.300 0.145 0.000 1.053 93 V CB -1.337 30.651 31.823 0.274 0.000 0.679 93 V HN 0.395 nan 8.190 nan 0.000 0.458 94 V N 1.058 121.082 119.914 0.183 0.000 2.343 94 V HA -0.211 3.911 4.120 0.003 0.000 0.247 94 V C 2.823 178.980 176.094 0.104 0.000 1.051 94 V CA 2.518 64.876 62.300 0.097 0.000 1.036 94 V CB -0.718 30.991 31.823 -0.191 0.000 0.654 94 V HN 0.621 nan 8.190 nan 0.000 0.451 95 E N -0.288 119.936 120.200 0.040 0.000 2.204 95 E HA -0.221 4.131 4.350 0.003 0.000 0.194 95 E C 2.244 178.864 176.600 0.033 0.000 0.989 95 E CA 0.730 57.143 56.400 0.021 0.000 0.824 95 E CB -0.129 29.571 29.700 0.000 0.000 0.756 95 E HN 0.371 nan 8.360 nan 0.000 0.477 96 K N 0.874 121.280 120.400 0.010 0.000 2.025 96 K HA -0.119 4.203 4.320 0.003 0.000 0.207 96 K C 1.781 178.355 176.600 -0.043 0.000 1.049 96 K CA 1.130 57.369 56.287 -0.079 0.000 0.933 96 K CB -0.183 32.188 32.500 -0.215 0.000 0.714 96 K HN 0.058 nan 8.250 nan 0.000 0.438 97 F N 1.157 121.207 119.950 0.168 0.000 2.325 97 F HA 0.018 4.548 4.527 0.004 0.000 0.299 97 F C 2.415 178.373 175.800 0.263 0.000 1.090 97 F CA 0.829 58.974 58.000 0.242 0.000 1.392 97 F CB -0.704 38.506 39.000 0.350 0.000 1.053 97 F HN 0.103 nan 8.300 nan 0.000 0.521 98 A N -0.098 122.895 122.820 0.288 0.000 1.902 98 A HA -0.143 4.178 4.320 0.003 0.000 0.217 98 A C 2.400 180.080 177.584 0.161 0.000 1.181 98 A CA 1.922 54.043 52.037 0.139 0.000 0.623 98 A CB -1.228 17.779 19.000 0.011 0.000 0.818 98 A HN 0.153 nan 8.150 nan 0.000 0.443 99 V N 0.803 120.787 119.914 0.117 0.000 2.332 99 V HA -0.349 3.773 4.120 0.003 0.000 0.248 99 V C 2.168 178.318 176.094 0.093 0.000 1.055 99 V CA 2.354 64.700 62.300 0.076 0.000 1.038 99 V CB -1.251 30.594 31.823 0.036 0.000 0.651 99 V HN 0.663 nan 8.190 nan 0.000 0.450 100 N N -0.777 118.008 118.700 0.141 0.000 2.149 100 N HA -0.205 4.536 4.740 0.003 0.000 0.188 100 N C 1.749 177.240 175.510 -0.031 0.000 1.019 100 N CA 1.603 54.696 53.050 0.072 0.000 0.857 100 N CB -0.172 38.400 38.487 0.141 0.000 0.997 100 N HN 0.632 nan 8.380 nan 0.000 0.426 101 H N -0.161 118.975 119.070 0.110 0.000 2.465 101 H HA 0.191 4.749 4.556 0.003 0.000 0.289 101 H C 1.815 177.151 175.328 0.015 0.000 1.022 101 H CA 0.388 56.481 56.048 0.075 0.000 1.340 101 H CB 0.169 30.021 29.762 0.149 0.000 1.437 101 H HN 0.144 nan 8.280 nan 0.000 0.539 102 I N 0.720 121.365 120.570 0.126 0.000 2.286 102 I HA -0.243 3.929 4.170 0.003 0.000 0.248 102 I C 2.195 178.328 176.117 0.026 0.000 1.115 102 I CA 1.712 63.046 61.300 0.057 0.000 1.392 102 I CB -0.263 37.761 38.000 0.040 0.000 1.065 102 I HN 0.437 nan 8.210 nan 0.000 0.418 103 T N -1.744 112.821 114.554 0.019 0.000 2.962 103 T HA -0.130 4.221 4.350 0.003 0.000 0.270 103 T C 1.759 176.447 174.700 -0.020 0.000 1.088 103 T CA 0.788 62.887 62.100 -0.000 0.000 1.127 103 T CB -0.242 68.624 68.868 -0.003 0.000 0.883 103 T HN 0.169 nan 8.240 nan 0.000 0.493 104 R N 0.699 121.173 120.500 -0.044 0.000 2.388 104 R HA 0.283 4.625 4.340 0.003 0.000 0.247 104 R C 0.022 176.257 176.300 -0.107 0.000 0.931 104 R CA -0.170 55.874 56.100 -0.092 0.000 1.082 104 R CB 0.048 30.243 30.300 -0.175 0.000 1.135 104 R HN 0.095 nan 8.270 nan 0.000 0.525 105 K N 0.249 120.621 120.400 -0.047 0.000 3.125 105 K HA -0.170 4.152 4.320 0.003 0.000 0.268 105 K C -0.678 175.882 176.600 -0.067 0.000 1.078 105 K CA 0.638 56.909 56.287 -0.027 0.000 0.775 105 K CB -1.703 30.803 32.500 0.010 0.000 1.253 105 K HN 0.172 nan 8.250 nan 0.000 0.486 106 I N 1.584 122.119 120.570 -0.058 0.000 2.297 106 I HA 0.069 4.240 4.170 0.003 0.000 0.291 106 I C 1.455 177.602 176.117 0.051 0.000 1.033 106 I CA -0.372 60.905 61.300 -0.038 0.000 1.253 106 I CB 0.951 38.991 38.000 0.067 0.000 1.396 106 I HN 0.223 nan 8.210 nan 0.000 0.476 107 S N 4.984 120.720 115.700 0.059 0.000 2.624 107 S HA 0.443 4.915 4.470 0.003 0.000 0.263 107 S C 1.340 175.994 174.600 0.090 0.000 1.287 107 S CA -0.050 58.188 58.200 0.064 0.000 0.990 107 S CB 1.491 64.730 63.200 0.065 0.000 0.950 107 S HN 0.673 nan 8.310 nan 0.000 0.561 108 A N 1.254 124.107 122.820 0.055 0.000 1.933 108 A HA 0.140 4.462 4.320 0.003 0.000 0.218 108 A C 2.363 180.017 177.584 0.117 0.000 1.175 108 A CA 1.787 53.857 52.037 0.056 0.000 0.628 108 A CB -1.669 17.338 19.000 0.011 0.000 0.814 108 A HN 1.303 nan 8.150 nan 0.000 0.444 109 A N -0.013 122.865 122.820 0.096 0.000 1.873 109 A HA -0.156 4.166 4.320 0.003 0.000 0.215 109 A C 1.915 179.571 177.584 0.121 0.000 1.186 109 A CA 1.548 53.644 52.037 0.097 0.000 0.616 109 A CB -0.516 18.530 19.000 0.076 0.000 0.823 109 A HN 0.634 nan 8.150 nan 0.000 0.442 110 E N -1.478 118.803 120.200 0.136 0.000 2.150 110 E HA -0.148 4.204 4.350 0.003 0.000 0.193 110 E C 1.723 178.413 176.600 0.149 0.000 0.985 110 E CA 1.079 57.567 56.400 0.146 0.000 0.814 110 E CB -0.256 29.538 29.700 0.156 0.000 0.752 110 E HN 0.685 nan 8.360 nan 0.000 0.466 111 F N 1.384 121.352 119.950 0.030 0.000 2.234 111 F HA -0.021 4.509 4.527 0.005 0.000 0.299 111 F C 2.142 177.953 175.800 0.018 0.000 1.087 111 F CA 1.430 59.435 58.000 0.007 0.000 1.340 111 F CB -0.173 38.800 39.000 -0.045 0.000 1.031 111 F HN -0.057 nan 8.300 nan 0.000 0.500 112 G N -0.096 108.824 108.800 0.201 0.000 2.559 112 G HA2 -0.202 3.759 3.960 0.003 0.000 0.216 112 G HA3 -0.202 3.759 3.960 0.003 0.000 0.216 112 G C 1.593 176.513 174.900 0.033 0.000 1.126 112 G CA 0.247 45.422 45.100 0.125 0.000 0.778 112 G HN 0.324 nan 8.290 nan 0.000 0.543 113 K N -0.390 120.017 120.400 0.012 0.000 2.360 113 K HA 0.014 4.336 4.320 0.003 0.000 0.201 113 K C 1.935 178.502 176.600 -0.054 0.000 1.046 113 K CA 0.228 56.515 56.287 0.001 0.000 0.945 113 K CB -0.032 32.489 32.500 0.035 0.000 0.750 113 K HN 0.327 nan 8.250 nan 0.000 0.464 114 I N 1.908 122.400 120.570 -0.131 0.000 2.830 114 I HA -0.178 3.993 4.170 0.003 0.000 0.263 114 I C 1.305 177.364 176.117 -0.097 0.000 1.230 114 I CA 0.973 62.170 61.300 -0.172 0.000 1.480 114 I CB -0.245 37.558 38.000 -0.328 0.000 1.095 114 I HN 0.126 nan 8.210 nan 0.000 0.455 115 N N 0.825 119.503 118.700 -0.037 0.000 2.166 115 N HA -0.113 4.629 4.740 0.003 0.000 0.186 115 N C 1.895 177.401 175.510 -0.007 0.000 1.019 115 N CA 1.419 54.473 53.050 0.007 0.000 0.856 115 N CB -0.655 37.859 38.487 0.044 0.000 0.993 115 N HN 0.516 nan 8.380 nan 0.000 0.426 116 G N 2.102 110.893 108.800 -0.015 0.000 2.480 116 G HA2 -0.176 3.786 3.960 0.003 0.000 0.216 116 G HA3 -0.176 3.786 3.960 0.003 0.000 0.216 116 G C -0.747 174.130 174.900 -0.039 0.000 1.200 116 G CA 0.609 45.699 45.100 -0.015 0.000 0.782 116 G HN 0.335 nan 8.290 nan 0.000 0.554 117 P HA -0.052 nan 4.420 nan 0.000 0.215 117 P C 1.958 179.192 177.300 -0.110 0.000 1.153 117 P CA 0.768 63.809 63.100 -0.098 0.000 0.853 117 P CB -0.070 31.547 31.700 -0.138 0.000 0.788 118 I N -0.485 120.012 120.570 -0.122 0.000 2.208 118 I HA -0.282 3.889 4.170 0.003 0.000 0.245 118 I C 2.471 178.516 176.117 -0.121 0.000 1.097 118 I CA 1.553 62.751 61.300 -0.170 0.000 1.363 118 I CB -0.441 37.457 38.000 -0.170 0.000 1.051 118 I HN -0.031 nan 8.210 nan 0.000 0.413 119 K N 1.422 121.794 120.400 -0.047 0.000 2.057 119 K HA -0.206 4.115 4.320 0.003 0.000 0.207 119 K C 2.114 178.711 176.600 -0.005 0.000 1.049 119 K CA 1.478 57.766 56.287 0.003 0.000 0.931 119 K CB 0.052 32.568 32.500 0.027 0.000 0.714 119 K HN 0.207 nan 8.250 nan 0.000 0.440 120 K N 0.136 120.519 120.400 -0.027 0.000 2.057 120 K HA -0.088 4.234 4.320 0.003 0.000 0.206 120 K C 2.026 178.603 176.600 -0.038 0.000 1.050 120 K CA 1.343 57.614 56.287 -0.027 0.000 0.935 120 K CB -0.007 32.471 32.500 -0.036 0.000 0.715 120 K HN -0.006 nan 8.250 nan 0.000 0.439 121 V N 1.997 121.867 119.914 -0.072 0.000 2.343 121 V HA -0.238 3.883 4.120 0.003 0.000 0.247 121 V C 2.258 178.320 176.094 -0.054 0.000 1.051 121 V CA 1.548 63.795 62.300 -0.087 0.000 1.036 121 V CB -0.432 31.304 31.823 -0.145 0.000 0.654 121 V HN 0.267 nan 8.190 nan 0.000 0.451 122 L N 0.124 121.317 121.223 -0.051 0.000 2.042 122 L HA -0.205 4.136 4.340 0.003 0.000 0.210 122 L C 2.721 179.668 176.870 0.130 0.000 1.076 122 L CA 1.713 56.581 54.840 0.046 0.000 0.749 122 L CB -0.750 41.342 42.059 0.056 0.000 0.893 122 L HN 0.373 nan 8.230 nan 0.000 0.432 123 A N -0.074 122.787 122.820 0.068 0.000 1.933 123 A HA -0.223 4.098 4.320 0.003 0.000 0.218 123 A C 2.479 180.071 177.584 0.012 0.000 1.175 123 A CA 1.877 53.943 52.037 0.048 0.000 0.628 123 A CB -0.747 18.271 19.000 0.030 0.000 0.814 123 A HN 0.541 nan 8.150 nan 0.000 0.444 124 S N -0.818 114.882 115.700 0.001 0.000 2.469 124 S HA -0.086 4.385 4.470 0.003 0.000 0.238 124 S C 1.288 175.874 174.600 -0.024 0.000 0.998 124 S CA 1.356 59.545 58.200 -0.018 0.000 0.957 124 S CB -0.101 63.082 63.200 -0.028 0.000 0.764 124 S HN 0.406 nan 8.310 nan 0.000 0.514 125 K N 1.165 121.567 120.400 0.004 0.000 2.399 125 K HA 0.296 4.617 4.320 0.003 0.000 0.204 125 K C -0.159 176.319 176.600 -0.203 0.000 1.023 125 K CA 0.017 56.290 56.287 -0.023 0.000 1.127 125 K CB -0.547 32.040 32.500 0.144 0.000 0.856 125 K HN 0.587 nan 8.250 nan 0.000 0.514 126 N N 0.093 118.702 118.700 -0.152 0.000 2.818 126 N HA -0.182 4.560 4.740 0.003 0.000 0.250 126 N C -1.156 174.154 175.510 -0.333 0.000 1.108 126 N CA 0.159 53.075 53.050 -0.223 0.000 0.745 126 N CB -1.378 36.951 38.487 -0.263 0.000 1.104 126 N HN 0.055 nan 8.380 nan 0.000 0.557 127 F N 1.155 121.069 119.950 -0.059 0.000 2.385 127 F HA 0.504 5.031 4.527 0.001 0.000 0.360 127 F C 1.595 177.481 175.800 0.142 0.000 1.122 127 F CA -0.260 57.701 58.000 -0.065 0.000 1.090 127 F CB 0.963 39.810 39.000 -0.255 0.000 1.150 127 F HN 0.030 nan 8.300 nan 0.000 0.472 128 G N 2.154 111.204 108.800 0.416 0.000 2.516 128 G HA2 0.006 3.968 3.960 0.003 0.000 0.276 128 G HA3 0.006 3.968 3.960 0.003 0.000 0.276 128 G C 0.750 175.818 174.900 0.279 0.000 1.390 128 G CA -0.377 44.895 45.100 0.286 0.000 1.050 128 G HN 0.544 nan 8.290 nan 0.000 0.519 129 D N -0.586 119.910 120.400 0.161 0.000 2.133 129 D HA -0.153 4.489 4.640 0.003 0.000 0.195 129 D C 2.118 178.475 176.300 0.095 0.000 0.997 129 D CA 1.313 55.382 54.000 0.115 0.000 0.840 129 D CB -0.039 40.802 40.800 0.068 0.000 0.947 129 D HN 0.522 nan 8.370 nan 0.000 0.452 130 K N -0.024 120.399 120.400 0.038 0.000 2.063 130 K HA -0.210 4.111 4.320 0.003 0.000 0.208 130 K C 2.119 178.653 176.600 -0.110 0.000 1.048 130 K CA 1.215 57.446 56.287 -0.094 0.000 0.928 130 K CB -0.189 32.172 32.500 -0.233 0.000 0.713 130 K HN 0.129 nan 8.250 nan 0.000 0.442 131 Y N 0.144 120.542 120.300 0.164 0.000 2.263 131 Y HA -0.028 4.522 4.550 0.001 0.000 0.292 131 Y C 2.400 178.464 175.900 0.273 0.000 1.130 131 Y CA 1.067 59.300 58.100 0.220 0.000 1.179 131 Y CB -0.461 38.167 38.460 0.280 0.000 0.998 131 Y HN 0.199 nan 8.280 nan 0.000 0.532 132 A N 0.356 123.381 122.820 0.341 0.000 1.933 132 A HA -0.221 4.100 4.320 0.003 0.000 0.218 132 A C 1.948 179.660 177.584 0.214 0.000 1.175 132 A CA 1.943 54.137 52.037 0.262 0.000 0.628 132 A CB -0.935 18.166 19.000 0.168 0.000 0.814 132 A HN 0.612 nan 8.150 nan 0.000 0.444 133 N N 0.062 118.845 118.700 0.138 0.000 2.188 133 N HA -0.069 4.673 4.740 0.003 0.000 0.184 133 N C 1.983 177.530 175.510 0.061 0.000 1.018 133 N CA 0.874 53.970 53.050 0.077 0.000 0.858 133 N CB -0.229 38.275 38.487 0.029 0.000 0.989 133 N HN 0.506 nan 8.380 nan 0.000 0.426 134 A N 0.680 123.533 122.820 0.055 0.000 1.877 134 A HA -0.142 4.179 4.320 0.003 0.000 0.216 134 A C 1.643 179.181 177.584 -0.077 0.000 1.186 134 A CA 1.099 53.110 52.037 -0.043 0.000 0.620 134 A CB -0.994 17.961 19.000 -0.075 0.000 0.822 134 A HN 0.427 nan 8.150 nan 0.000 0.443 135 W N -0.364 120.955 121.300 0.032 0.000 2.425 135 W HA 0.082 4.744 4.660 0.004 0.000 0.277 135 W C 2.651 179.182 176.519 0.020 0.000 1.231 135 W CA 1.106 58.467 57.345 0.027 0.000 1.248 135 W CB -0.053 29.431 29.460 0.041 0.000 1.117 135 W HN 0.400 nan 8.180 nan 0.000 0.568 136 A N 0.334 123.277 122.820 0.206 0.000 1.969 136 A HA -0.192 4.129 4.320 0.003 0.000 0.218 136 A C 1.893 179.517 177.584 0.066 0.000 1.169 136 A CA 1.576 53.691 52.037 0.131 0.000 0.635 136 A CB -0.493 18.565 19.000 0.095 0.000 0.810 136 A HN 0.287 nan 8.150 nan 0.000 0.445 137 K N -0.977 119.431 120.400 0.012 0.000 2.097 137 K HA -0.051 4.270 4.320 0.003 0.000 0.205 137 K C 1.850 178.405 176.600 -0.074 0.000 1.050 137 K CA 1.201 57.462 56.287 -0.042 0.000 0.938 137 K CB -0.271 32.183 32.500 -0.077 0.000 0.718 137 K HN 0.392 nan 8.250 nan 0.000 0.442 138 L N 0.855 122.020 121.223 -0.097 0.000 2.109 138 L HA -0.102 4.239 4.340 0.003 0.000 0.207 138 L C 1.901 178.739 176.870 -0.053 0.000 1.086 138 L CA 1.364 56.118 54.840 -0.142 0.000 0.760 138 L CB -0.154 41.760 42.059 -0.241 0.000 0.910 138 L HN -0.128 nan 8.230 nan 0.000 0.437 139 V N 0.087 120.049 119.914 0.081 0.000 2.515 139 V HA -0.240 3.882 4.120 0.003 0.000 0.250 139 V C 2.766 178.905 176.094 0.076 0.000 1.058 139 V CA 1.421 63.828 62.300 0.178 0.000 1.064 139 V CB -1.265 30.708 31.823 0.250 0.000 0.675 139 V HN 0.585 nan 8.190 nan 0.000 0.461 140 A N -0.271 122.561 122.820 0.021 0.000 2.019 140 A HA -0.127 4.195 4.320 0.003 0.000 0.219 140 A C 2.360 179.896 177.584 -0.080 0.000 1.164 140 A CA 1.748 53.774 52.037 -0.018 0.000 0.644 140 A CB -0.503 18.485 19.000 -0.019 0.000 0.805 140 A HN 0.358 nan 8.150 nan 0.000 0.449 141 V N -0.443 119.398 119.914 -0.121 0.000 2.343 141 V HA -0.218 3.904 4.120 0.003 0.000 0.247 141 V C 2.547 178.517 176.094 -0.207 0.000 1.051 141 V CA 2.000 64.197 62.300 -0.171 0.000 1.036 141 V CB -0.682 31.001 31.823 -0.234 0.000 0.654 141 V HN 0.392 nan 8.190 nan 0.000 0.451 142 V N -0.508 119.251 119.914 -0.258 0.000 2.358 142 V HA -0.290 3.831 4.120 0.003 0.000 0.246 142 V C 2.416 178.280 176.094 -0.382 0.000 1.047 142 V CA 1.852 63.928 62.300 -0.374 0.000 1.035 142 V CB -0.764 30.727 31.823 -0.554 0.000 0.658 142 V HN 0.562 nan 8.190 nan 0.000 0.452 143 Q N 0.055 119.687 119.800 -0.281 0.000 2.181 143 Q HA -0.168 4.173 4.340 0.003 0.000 0.205 143 Q C 2.344 178.267 176.000 -0.129 0.000 0.980 143 Q CA 1.668 57.360 55.803 -0.184 0.000 0.862 143 Q CB -0.419 28.288 28.738 -0.052 0.000 0.905 143 Q HN 0.678 nan 8.270 nan 0.000 0.429 144 A N 0.554 123.306 122.820 -0.114 0.000 2.125 144 A HA -0.023 4.298 4.320 0.003 0.000 0.219 144 A C 2.023 179.558 177.584 -0.080 0.000 1.156 144 A CA 1.406 53.395 52.037 -0.080 0.000 0.671 144 A CB -0.309 18.647 19.000 -0.073 0.000 0.794 144 A HN 0.370 nan 8.150 nan 0.000 0.459 145 A N -1.189 121.563 122.820 -0.114 0.000 2.267 145 A HA 0.536 4.858 4.320 0.003 0.000 0.213 145 A C 0.907 178.438 177.584 -0.088 0.000 1.192 145 A CA -0.124 51.857 52.037 -0.093 0.000 0.851 145 A CB -0.071 18.868 19.000 -0.102 0.000 0.881 145 A HN 0.401 nan 8.150 nan 0.000 0.494 146 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 54.789 54.840 -0.084 0.000 0.813 146 L CB 0.000 41.983 42.059 -0.126 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502