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 3g4r_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 0.016 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 0.734 120.657 119.914 0.016 0.000 2.427 3 V HA -0.090 4.032 4.120 0.003 0.000 0.248 3 V C 2.048 178.149 176.094 0.012 0.000 1.051 3 V CA 2.295 64.589 62.300 -0.010 0.000 1.048 3 V CB -1.261 30.552 31.823 -0.018 0.000 0.666 3 V HN 0.821 nan 8.190 nan 0.000 0.456 4 Y N 1.522 121.786 120.300 -0.059 0.000 2.165 4 Y HA -0.250 4.302 4.550 0.003 0.000 0.286 4 Y C 2.419 178.286 175.900 -0.054 0.000 1.155 4 Y CA 1.960 60.027 58.100 -0.055 0.000 1.164 4 Y CB -0.351 38.083 38.460 -0.042 0.000 0.978 4 Y HN 0.324 nan 8.280 nan 0.000 0.513 5 D N -0.018 120.392 120.400 0.016 0.000 2.123 5 D HA -0.206 4.435 4.640 0.003 0.000 0.196 5 D C 2.260 178.483 176.300 -0.129 0.000 0.992 5 D CA 1.576 55.538 54.000 -0.063 0.000 0.833 5 D CB -0.551 40.250 40.800 0.001 0.000 0.954 5 D HN 0.483 nan 8.370 nan 0.000 0.455 6 A N 0.925 123.682 122.820 -0.105 0.000 1.969 6 A HA 0.010 4.331 4.320 0.003 0.000 0.218 6 A C 2.276 179.761 177.584 -0.165 0.000 1.169 6 A CA 1.973 53.940 52.037 -0.117 0.000 0.635 6 A CB -0.395 18.546 19.000 -0.098 0.000 0.810 6 A HN 0.250 nan 8.150 nan 0.000 0.445 7 A N -0.247 122.447 122.820 -0.210 0.000 1.874 7 A HA 0.328 4.650 4.320 0.003 0.000 0.214 7 A C 2.419 179.831 177.584 -0.287 0.000 1.189 7 A CA 1.509 53.399 52.037 -0.244 0.000 0.615 7 A CB -0.952 17.902 19.000 -0.242 0.000 0.830 7 A HN 1.030 nan 8.150 nan 0.000 0.443 8 A N 0.172 122.745 122.820 -0.412 0.000 2.125 8 A HA -0.110 4.212 4.320 0.003 0.000 0.219 8 A C 2.013 179.462 177.584 -0.226 0.000 1.156 8 A CA 1.772 53.575 52.037 -0.389 0.000 0.671 8 A CB -0.493 18.173 19.000 -0.556 0.000 0.794 8 A HN 0.747 nan 8.150 nan 0.000 0.459 9 Q N -0.295 119.392 119.800 -0.188 0.000 2.331 9 Q HA 0.191 4.533 4.340 0.003 0.000 0.203 9 Q C 0.375 176.301 176.000 -0.124 0.000 0.944 9 Q CA 0.390 56.114 55.803 -0.132 0.000 0.892 9 Q CB -0.751 27.921 28.738 -0.109 0.000 0.983 9 Q HN 0.499 nan 8.270 nan 0.000 0.482 10 L N 3.619 124.756 121.223 -0.144 0.000 2.654 10 L HA 0.075 4.417 4.340 0.003 0.000 0.271 10 L C 0.381 177.180 176.870 -0.118 0.000 1.169 10 L CA 0.041 54.798 54.840 -0.139 0.000 0.947 10 L CB -0.242 41.720 42.059 -0.163 0.000 1.232 10 L HN 0.332 nan 8.230 nan 0.000 0.486 11 T N -0.080 114.413 114.554 -0.102 0.000 2.816 11 T HA 0.400 4.751 4.350 0.003 0.000 0.282 11 T C 1.306 175.959 174.700 -0.078 0.000 0.993 11 T CA -0.257 61.793 62.100 -0.083 0.000 0.994 11 T CB 1.628 70.454 68.868 -0.070 0.000 1.025 11 T HN 0.556 nan 8.240 nan 0.000 0.529 12 A N 0.801 123.585 122.820 -0.061 0.000 1.940 12 A HA -0.117 4.205 4.320 0.003 0.000 0.219 12 A C 2.018 179.572 177.584 -0.050 0.000 1.176 12 A CA 1.801 53.808 52.037 -0.050 0.000 0.631 12 A CB -0.998 17.980 19.000 -0.035 0.000 0.814 12 A HN 0.917 nan 8.150 nan 0.000 0.446 13 D N -0.335 120.033 120.400 -0.053 0.000 2.117 13 D HA -0.078 4.563 4.640 0.003 0.000 0.198 13 D C 2.089 178.343 176.300 -0.078 0.000 0.982 13 D CA 1.386 55.352 54.000 -0.056 0.000 0.828 13 D CB -0.456 40.310 40.800 -0.057 0.000 0.967 13 D HN 0.249 nan 8.370 nan 0.000 0.464 14 V N 1.422 121.279 119.914 -0.096 0.000 2.343 14 V HA -0.227 3.894 4.120 0.003 0.000 0.247 14 V C 2.342 178.351 176.094 -0.142 0.000 1.051 14 V CA 1.548 63.771 62.300 -0.129 0.000 1.036 14 V CB -0.356 31.384 31.823 -0.137 0.000 0.654 14 V HN 0.154 nan 8.190 nan 0.000 0.451 15 K N 0.173 120.500 120.400 -0.121 0.000 2.097 15 K HA -0.237 4.085 4.320 0.003 0.000 0.206 15 K C 2.212 178.770 176.600 -0.071 0.000 1.049 15 K CA 1.518 57.733 56.287 -0.118 0.000 0.933 15 K CB -0.198 32.246 32.500 -0.093 0.000 0.717 15 K HN 0.249 nan 8.250 nan 0.000 0.442 16 K N 1.717 122.094 120.400 -0.038 0.000 2.057 16 K HA -0.146 4.175 4.320 0.003 0.000 0.206 16 K C 1.409 178.045 176.600 0.059 0.000 1.050 16 K CA 1.791 58.086 56.287 0.013 0.000 0.935 16 K CB -0.179 32.331 32.500 0.017 0.000 0.715 16 K HN 0.016 nan 8.250 nan 0.000 0.439 17 D N 0.281 120.697 120.400 0.027 0.000 2.144 17 D HA -0.113 4.529 4.640 0.003 0.000 0.200 17 D C 1.946 178.347 176.300 0.169 0.000 0.978 17 D CA 1.007 55.084 54.000 0.127 0.000 0.833 17 D CB -0.022 40.703 40.800 -0.126 0.000 0.961 17 D HN 0.220 nan 8.370 nan 0.000 0.470 18 L N 0.460 121.648 121.223 -0.058 0.000 2.027 18 L HA -0.115 4.227 4.340 0.003 0.000 0.206 18 L C 2.649 179.549 176.870 0.050 0.000 1.074 18 L CA 1.086 55.800 54.840 -0.211 0.000 0.745 18 L CB -0.202 41.554 42.059 -0.505 0.000 0.898 18 L HN -0.069 nan 8.230 nan 0.000 0.433 19 R N -0.196 120.336 120.500 0.054 0.000 2.075 19 R HA -0.137 4.205 4.340 0.003 0.000 0.232 19 R C 1.882 178.289 176.300 0.177 0.000 1.126 19 R CA 1.394 57.577 56.100 0.138 0.000 0.963 19 R CB -0.387 29.965 30.300 0.086 0.000 0.858 19 R HN 0.358 nan 8.270 nan 0.000 0.435 20 D N 0.301 120.796 120.400 0.159 0.000 2.117 20 D HA -0.119 4.523 4.640 0.003 0.000 0.197 20 D C 2.065 178.384 176.300 0.032 0.000 0.987 20 D CA 1.857 55.950 54.000 0.156 0.000 0.829 20 D CB -0.182 40.768 40.800 0.250 0.000 0.961 20 D HN 0.212 nan 8.370 nan 0.000 0.460 21 S N -0.531 115.092 115.700 -0.129 0.000 2.387 21 S HA -0.128 4.343 4.470 0.003 0.000 0.226 21 S C 2.026 176.501 174.600 -0.210 0.000 1.026 21 S CA 0.223 57.975 58.200 -0.746 0.000 0.972 21 S CB -0.877 61.864 63.200 -0.765 0.000 0.814 21 S HN 0.495 nan 8.310 nan 0.000 0.477 22 W N 2.750 124.046 121.300 -0.007 0.000 2.402 22 W HA -0.004 4.657 4.660 0.001 0.000 0.286 22 W C 1.636 178.150 176.519 -0.008 0.000 1.221 22 W CA 1.020 58.401 57.345 0.060 0.000 1.257 22 W CB -0.103 29.471 29.460 0.190 0.000 1.120 22 W HN 0.341 nan 8.180 nan 0.000 0.551 23 K N -0.063 120.335 120.400 -0.003 0.000 2.103 23 K HA -0.200 4.121 4.320 0.003 0.000 0.207 23 K C 1.728 178.228 176.600 -0.167 0.000 1.048 23 K CA 1.803 58.044 56.287 -0.076 0.000 0.930 23 K CB -0.344 32.173 32.500 0.029 0.000 0.716 23 K HN 0.083 nan 8.250 nan 0.000 0.444 24 V N 1.134 120.971 119.914 -0.129 0.000 2.341 24 V HA -0.158 3.963 4.120 0.003 0.000 0.240 24 V C 2.141 178.096 176.094 -0.232 0.000 1.035 24 V CA 1.019 63.264 62.300 -0.092 0.000 1.033 24 V CB -0.251 31.659 31.823 0.145 0.000 0.678 24 V HN 0.182 nan 8.190 nan 0.000 0.464 25 I N 1.653 122.036 120.570 -0.312 0.000 2.226 25 I HA -0.140 4.032 4.170 0.003 0.000 0.245 25 I C 2.530 178.213 176.117 -0.723 0.000 1.100 25 I CA 2.097 63.150 61.300 -0.411 0.000 1.374 25 I CB -1.892 35.888 38.000 -0.367 0.000 1.057 25 I HN 0.423 nan 8.210 nan 0.000 0.413 26 G N 0.417 108.440 108.800 -1.297 0.000 2.679 26 G HA2 -0.141 3.821 3.960 0.003 0.000 0.212 26 G HA3 -0.141 3.821 3.960 0.003 0.000 0.212 26 G C 1.607 176.030 174.900 -0.795 0.000 1.137 26 G CA 0.870 44.938 45.100 -1.721 0.000 0.787 26 G HN 0.546 nan 8.290 nan 0.000 0.534 27 S N -0.964 114.423 115.700 -0.522 0.000 2.562 27 S HA 0.045 4.516 4.470 0.003 0.000 0.221 27 S C 0.607 175.072 174.600 -0.225 0.000 0.975 27 S CA 0.583 58.606 58.200 -0.294 0.000 0.918 27 S CB 0.336 63.414 63.200 -0.202 0.000 0.772 27 S HN 0.150 nan 8.310 nan 0.000 0.531 28 D N 0.654 120.897 120.400 -0.261 0.000 2.468 28 D HA 0.342 4.984 4.640 0.003 0.000 0.272 28 D C 0.549 176.728 176.300 -0.203 0.000 1.221 28 D CA -0.386 53.505 54.000 -0.181 0.000 0.860 28 D CB 0.621 41.336 40.800 -0.142 0.000 1.190 28 D HN 0.074 nan 8.370 nan 0.000 0.509 29 K N 0.827 121.104 120.400 -0.206 0.000 2.057 29 K HA -0.138 4.184 4.320 0.003 0.000 0.207 29 K C 1.761 178.298 176.600 -0.105 0.000 1.049 29 K CA 0.842 57.014 56.287 -0.193 0.000 0.931 29 K CB 0.391 32.754 32.500 -0.228 0.000 0.714 29 K HN 0.176 nan 8.250 nan 0.000 0.440 30 K N 0.605 120.968 120.400 -0.061 0.000 2.001 30 K HA -0.121 4.201 4.320 0.003 0.000 0.208 30 K C 2.220 178.793 176.600 -0.045 0.000 1.048 30 K CA 1.608 57.877 56.287 -0.029 0.000 0.932 30 K CB -0.293 32.203 32.500 -0.007 0.000 0.715 30 K HN 0.198 nan 8.250 nan 0.000 0.437 31 G N 0.928 109.692 108.800 -0.061 0.000 2.421 31 G HA2 -0.238 3.724 3.960 0.003 0.000 0.216 31 G HA3 -0.238 3.724 3.960 0.003 0.000 0.216 31 G C 1.317 176.169 174.900 -0.079 0.000 1.171 31 G CA 0.797 45.860 45.100 -0.063 0.000 0.775 31 G HN 0.307 nan 8.290 nan 0.000 0.543 32 N N 1.024 119.658 118.700 -0.110 0.000 2.409 32 N HA -0.031 4.710 4.740 0.003 0.000 0.179 32 N C 2.294 177.732 175.510 -0.120 0.000 1.032 32 N CA 0.990 53.964 53.050 -0.127 0.000 0.898 32 N CB -0.356 38.027 38.487 -0.174 0.000 0.971 32 N HN 0.322 nan 8.380 nan 0.000 0.441 33 G N 0.768 109.506 108.800 -0.104 0.000 2.404 33 G HA2 -0.138 3.824 3.960 0.003 0.000 0.215 33 G HA3 -0.138 3.824 3.960 0.003 0.000 0.215 33 G C 1.647 176.500 174.900 -0.079 0.000 1.174 33 G CA 0.465 45.511 45.100 -0.090 0.000 0.780 33 G HN 0.161 nan 8.290 nan 0.000 0.537 34 V N 1.482 121.364 119.914 -0.054 0.000 2.427 34 V HA -0.062 4.060 4.120 0.003 0.000 0.248 34 V C 3.271 179.326 176.094 -0.064 0.000 1.051 34 V CA 1.801 64.080 62.300 -0.035 0.000 1.048 34 V CB -0.580 31.237 31.823 -0.010 0.000 0.666 34 V HN 0.462 nan 8.190 nan 0.000 0.456 35 A N -0.136 122.639 122.820 -0.076 0.000 1.902 35 A HA -0.182 4.140 4.320 0.003 0.000 0.217 35 A C 2.154 179.665 177.584 -0.121 0.000 1.181 35 A CA 1.944 53.931 52.037 -0.084 0.000 0.623 35 A CB -0.524 18.427 19.000 -0.081 0.000 0.818 35 A HN 0.444 nan 8.150 nan 0.000 0.443 36 L N -0.881 120.256 121.223 -0.143 0.000 2.017 36 L HA -0.169 4.173 4.340 0.003 0.000 0.208 36 L C 2.428 179.143 176.870 -0.258 0.000 1.073 36 L CA 2.018 56.749 54.840 -0.181 0.000 0.745 36 L CB -0.414 41.538 42.059 -0.178 0.000 0.894 36 L HN 0.294 nan 8.230 nan 0.000 0.432 37 M N -0.815 118.614 119.600 -0.285 0.000 2.132 37 M HA -0.131 4.351 4.480 0.003 0.000 0.263 37 M C 2.351 178.251 176.300 -0.666 0.000 1.065 37 M CA 2.120 57.096 55.300 -0.540 0.000 1.122 37 M CB -1.827 30.562 32.600 -0.351 0.000 1.365 37 M HN 0.562 nan 8.290 nan 0.000 0.411 38 T N -2.672 111.732 114.554 -0.250 0.000 2.833 38 T HA -0.095 4.257 4.350 0.003 0.000 0.269 38 T C 1.763 176.407 174.700 -0.094 0.000 1.054 38 T CA 1.910 63.974 62.100 -0.059 0.000 1.135 38 T CB -0.874 67.999 68.868 0.009 0.000 0.869 38 T HN 0.280 nan 8.240 nan 0.000 0.466 39 T N 2.116 116.580 114.554 -0.150 0.000 2.821 39 T HA 0.092 4.444 4.350 0.003 0.000 0.267 39 T C 1.767 176.383 174.700 -0.139 0.000 1.046 39 T CA 1.036 63.069 62.100 -0.112 0.000 1.139 39 T CB -0.468 68.335 68.868 -0.108 0.000 0.871 39 T HN 0.255 nan 8.240 nan 0.000 0.454 40 L N 0.684 121.739 121.223 -0.281 0.000 2.046 40 L HA 0.004 4.346 4.340 0.003 0.000 0.208 40 L C 1.812 178.597 176.870 -0.142 0.000 1.077 40 L CA 1.825 56.497 54.840 -0.280 0.000 0.747 40 L CB -0.802 40.968 42.059 -0.482 0.000 0.896 40 L HN 0.128 nan 8.230 nan 0.000 0.432 41 F N -0.020 119.892 119.950 -0.064 0.000 2.234 41 F HA 0.008 4.535 4.527 0.001 0.000 0.299 41 F C 2.540 178.327 175.800 -0.021 0.000 1.087 41 F CA 0.743 58.717 58.000 -0.044 0.000 1.340 41 F CB -1.645 37.310 39.000 -0.074 0.000 1.031 41 F HN 0.199 nan 8.300 nan 0.000 0.500 42 A N -0.190 122.713 122.820 0.138 0.000 1.897 42 A HA -0.114 4.208 4.320 0.003 0.000 0.215 42 A C 1.826 179.442 177.584 0.054 0.000 1.181 42 A CA 1.842 53.926 52.037 0.078 0.000 0.620 42 A CB -0.581 18.444 19.000 0.042 0.000 0.821 42 A HN 0.241 nan 8.150 nan 0.000 0.443 43 D N -0.650 119.772 120.400 0.036 0.000 2.327 43 D HA 0.038 4.680 4.640 0.003 0.000 0.205 43 D C -0.319 176.008 176.300 0.045 0.000 0.989 43 D CA 0.585 54.602 54.000 0.028 0.000 0.873 43 D CB -0.120 40.684 40.800 0.006 0.000 0.955 43 D HN 0.446 nan 8.370 nan 0.000 0.515 44 N N 0.446 119.188 118.700 0.070 0.000 2.765 44 N HA 0.127 4.868 4.740 0.003 0.000 0.277 44 N C 0.367 175.962 175.510 0.141 0.000 1.750 44 N CA -0.074 53.033 53.050 0.096 0.000 0.827 44 N CB 1.223 39.769 38.487 0.099 0.000 1.200 44 N HN -0.210 nan 8.380 nan 0.000 0.494 45 Q N 0.551 120.416 119.800 0.108 0.000 2.297 45 Q HA -0.204 4.137 4.340 0.003 0.000 0.208 45 Q C 1.759 177.812 176.000 0.087 0.000 0.981 45 Q CA 1.036 56.899 55.803 0.101 0.000 0.876 45 Q CB 0.053 28.824 28.738 0.055 0.000 0.921 45 Q HN 0.578 nan 8.270 nan 0.000 0.446 46 E N 0.255 120.504 120.200 0.082 0.000 2.409 46 E HA -0.146 4.205 4.350 0.003 0.000 0.198 46 E C 1.252 177.885 176.600 0.056 0.000 1.024 46 E CA 1.604 58.031 56.400 0.046 0.000 0.861 46 E CB -0.266 29.462 29.700 0.046 0.000 0.788 46 E HN 0.467 nan 8.360 nan 0.000 0.521 47 T N -1.653 113.021 114.554 0.200 0.000 3.065 47 T HA 0.179 4.531 4.350 0.003 0.000 0.252 47 T C 2.082 177.050 174.700 0.446 0.000 1.099 47 T CA 0.015 62.351 62.100 0.393 0.000 1.063 47 T CB -0.415 68.793 68.868 0.567 0.000 0.948 47 T HN 0.098 nan 8.240 nan 0.000 0.506 48 I N 2.070 122.788 120.570 0.247 0.000 2.194 48 I HA -0.111 4.061 4.170 0.003 0.000 0.246 48 I C 2.976 179.135 176.117 0.071 0.000 1.093 48 I CA 1.544 62.886 61.300 0.071 0.000 1.355 48 I CB -0.858 37.081 38.000 -0.101 0.000 1.046 48 I HN 0.453 nan 8.210 nan 0.000 0.413 49 G N -0.073 108.705 108.800 -0.037 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 1.384 176.240 174.900 -0.072 0.000 1.130 49 G CA 0.638 45.676 45.100 -0.104 0.000 0.760 49 G HN 0.310 nan 8.290 nan 0.000 0.557 50 Y N -0.393 119.901 120.300 -0.010 0.000 2.421 50 Y HA 0.115 4.666 4.550 0.002 0.000 0.292 50 Y C 1.352 177.016 175.900 -0.393 0.000 1.136 50 Y CA 0.085 58.052 58.100 -0.221 0.000 1.255 50 Y CB -0.260 37.982 38.460 -0.363 0.000 0.991 50 Y HN 0.210 nan 8.280 nan 0.000 0.552 51 F N 0.478 120.505 119.950 0.127 0.000 2.819 51 F HA 0.192 4.721 4.527 0.004 0.000 0.294 51 F C 1.629 177.400 175.800 -0.050 0.000 1.166 51 F CA -0.660 57.354 58.000 0.023 0.000 1.374 51 F CB -0.354 38.654 39.000 0.013 0.000 0.956 51 F HN 0.010 nan 8.300 nan 0.000 0.509 52 K N 0.416 120.853 120.400 0.062 0.000 2.211 52 K HA -0.220 4.101 4.320 0.003 0.000 0.204 52 K C 2.054 178.668 176.600 0.023 0.000 1.047 52 K CA 1.265 57.563 56.287 0.020 0.000 0.935 52 K CB -0.290 32.209 32.500 -0.002 0.000 0.728 52 K HN 0.302 nan 8.250 nan 0.000 0.452 53 R N 1.389 121.910 120.500 0.034 0.000 2.152 53 R HA -0.021 4.321 4.340 0.003 0.000 0.232 53 R C 1.910 178.235 176.300 0.041 0.000 1.117 53 R CA 0.891 57.011 56.100 0.033 0.000 0.981 53 R CB -0.180 30.142 30.300 0.036 0.000 0.870 53 R HN 0.301 nan 8.270 nan 0.000 0.451 54 L N 0.020 121.275 121.223 0.055 0.000 2.552 54 L HA 0.149 4.491 4.340 0.003 0.000 0.227 54 L C 1.344 178.221 176.870 0.013 0.000 1.146 54 L CA 0.399 55.265 54.840 0.043 0.000 0.858 54 L CB -0.478 41.610 42.059 0.048 0.000 0.969 54 L HN 0.518 nan 8.230 nan 0.000 0.451 55 G N 0.734 109.533 108.800 -0.001 0.000 2.525 55 G HA2 -0.320 3.641 3.960 0.003 0.000 0.248 55 G HA3 -0.320 3.641 3.960 0.003 0.000 0.248 55 G C -0.331 174.540 174.900 -0.048 0.000 1.238 55 G CA -0.022 45.068 45.100 -0.017 0.000 0.926 55 G HN 0.267 nan 8.290 nan 0.000 0.574 56 D N 1.434 121.808 120.400 -0.044 0.000 2.383 56 D HA 0.332 4.974 4.640 0.003 0.000 0.245 56 D C 1.984 178.238 176.300 -0.076 0.000 1.263 56 D CA 0.497 54.459 54.000 -0.063 0.000 0.936 56 D CB 0.648 41.424 40.800 -0.040 0.000 1.053 56 D HN 1.121 nan 8.370 nan 0.000 0.507 57 V N 1.994 121.817 119.914 -0.150 0.000 3.241 57 V HA -0.119 4.003 4.120 0.003 0.000 0.269 57 V C 1.795 177.849 176.094 -0.067 0.000 1.151 57 V CA 1.431 63.636 62.300 -0.158 0.000 1.158 57 V CB -0.923 30.599 31.823 -0.502 0.000 0.764 57 V HN 0.490 nan 8.190 nan 0.000 0.508 58 S N -0.614 115.046 115.700 -0.067 0.000 2.561 58 S HA -0.054 4.417 4.470 0.003 0.000 0.225 58 S C 1.735 176.333 174.600 -0.003 0.000 0.977 58 S CA 0.487 58.675 58.200 -0.021 0.000 0.926 58 S CB -0.377 62.806 63.200 -0.028 0.000 0.769 58 S HN 0.639 nan 8.310 nan 0.000 0.533 59 Q N 1.139 120.936 119.800 -0.006 0.000 2.435 59 Q HA 0.195 4.537 4.340 0.003 0.000 0.207 59 Q C 1.743 177.752 176.000 0.014 0.000 0.956 59 Q CA 0.675 56.480 55.803 0.003 0.000 0.917 59 Q CB -0.826 27.912 28.738 0.000 0.000 0.997 59 Q HN 0.705 nan 8.270 nan 0.000 0.497 60 G N 1.603 110.420 108.800 0.027 0.000 2.611 60 G HA2 -0.453 3.509 3.960 0.003 0.000 0.301 60 G HA3 -0.453 3.509 3.960 0.003 0.000 0.301 60 G C 0.820 175.740 174.900 0.033 0.000 1.233 60 G CA 0.718 45.840 45.100 0.036 0.000 0.993 60 G HN 0.362 nan 8.290 nan 0.000 0.553 61 M N 1.239 120.852 119.600 0.023 0.000 2.195 61 M HA 0.126 4.607 4.480 0.003 0.000 0.260 61 M C 2.738 179.050 176.300 0.021 0.000 1.066 61 M CA 2.884 58.196 55.300 0.020 0.000 1.089 61 M CB -0.796 31.810 32.600 0.010 0.000 1.377 61 M HN 1.282 nan 8.290 nan 0.000 0.411 62 A N -0.351 122.480 122.820 0.017 0.000 2.067 62 A HA -0.072 4.250 4.320 0.003 0.000 0.219 62 A C 1.265 178.861 177.584 0.019 0.000 1.158 62 A CA 0.852 52.898 52.037 0.015 0.000 0.661 62 A CB -0.897 18.108 19.000 0.010 0.000 0.801 62 A HN 0.585 nan 8.150 nan 0.000 0.452 63 N N 1.381 120.096 118.700 0.024 0.000 2.399 63 N HA -0.020 4.721 4.740 0.003 0.000 0.259 63 N C 0.320 175.854 175.510 0.039 0.000 1.160 63 N CA 0.419 53.486 53.050 0.027 0.000 0.946 63 N CB 0.584 39.088 38.487 0.027 0.000 1.156 63 N HN 0.487 nan 8.380 nan 0.000 0.489 64 D N 4.065 124.487 120.400 0.036 0.000 2.144 64 D HA -0.202 4.439 4.640 0.003 0.000 0.199 64 D C 0.788 177.124 176.300 0.060 0.000 0.984 64 D CA 1.352 55.378 54.000 0.043 0.000 0.834 64 D CB 0.147 40.968 40.800 0.035 0.000 0.955 64 D HN 0.484 nan 8.370 nan 0.000 0.465 65 K N -0.330 120.107 120.400 0.061 0.000 2.097 65 K HA -0.055 4.267 4.320 0.003 0.000 0.205 65 K C 2.232 178.904 176.600 0.120 0.000 1.050 65 K CA 0.546 56.883 56.287 0.082 0.000 0.938 65 K CB -0.118 32.422 32.500 0.065 0.000 0.718 65 K HN 0.077 nan 8.250 nan 0.000 0.442 66 L N 1.400 122.684 121.223 0.103 0.000 2.093 66 L HA -0.091 4.251 4.340 0.003 0.000 0.208 66 L C 2.289 179.253 176.870 0.157 0.000 1.085 66 L CA 1.534 56.457 54.840 0.138 0.000 0.755 66 L CB -0.327 41.795 42.059 0.105 0.000 0.904 66 L HN -0.006 nan 8.230 nan 0.000 0.435 67 R N -0.728 119.835 120.500 0.105 0.000 2.073 67 R HA -0.106 4.236 4.340 0.003 0.000 0.234 67 R C 2.182 178.540 176.300 0.096 0.000 1.134 67 R CA 1.374 57.525 56.100 0.084 0.000 0.952 67 R CB -0.758 29.576 30.300 0.058 0.000 0.850 67 R HN 0.540 nan 8.270 nan 0.000 0.433 68 G N -0.798 108.067 108.800 0.107 0.000 2.422 68 G HA2 -0.339 3.623 3.960 0.003 0.000 0.218 68 G HA3 -0.339 3.623 3.960 0.003 0.000 0.218 68 G C 1.233 176.212 174.900 0.131 0.000 1.146 68 G CA 1.298 46.462 45.100 0.106 0.000 0.769 68 G HN 0.524 nan 8.290 nan 0.000 0.547 69 H N 0.851 119.972 119.070 0.085 0.000 2.326 69 H HA 0.018 4.575 4.556 0.002 0.000 0.301 69 H C 2.687 178.066 175.328 0.086 0.000 1.081 69 H CA 1.977 58.087 56.048 0.103 0.000 1.334 69 H CB -0.067 29.775 29.762 0.132 0.000 1.385 69 H HN 0.269 nan 8.280 nan 0.000 0.504 70 S N 0.057 115.781 115.700 0.040 0.000 2.368 70 S HA -0.106 4.365 4.470 0.003 0.000 0.225 70 S C 2.264 176.832 174.600 -0.054 0.000 1.030 70 S CA 1.359 59.532 58.200 -0.044 0.000 0.999 70 S CB -0.216 63.007 63.200 0.038 0.000 0.844 70 S HN 0.404 nan 8.310 nan 0.000 0.459 71 I N 1.431 122.013 120.570 0.020 0.000 2.226 71 I HA -0.177 3.994 4.170 0.003 0.000 0.245 71 I C 2.471 178.686 176.117 0.163 0.000 1.100 71 I CA 1.157 62.508 61.300 0.086 0.000 1.374 71 I CB -0.743 37.338 38.000 0.135 0.000 1.057 71 I HN 0.265 nan 8.210 nan 0.000 0.413 72 T N 1.300 115.914 114.554 0.100 0.000 2.788 72 T HA -0.183 4.169 4.350 0.003 0.000 0.268 72 T C 1.948 176.660 174.700 0.021 0.000 1.044 72 T CA 1.177 63.346 62.100 0.115 0.000 1.139 72 T CB -0.337 68.562 68.868 0.051 0.000 0.867 72 T HN 0.327 nan 8.240 nan 0.000 0.454 73 L N 0.436 121.569 121.223 -0.149 0.000 2.083 73 L HA -0.085 4.256 4.340 0.003 0.000 0.209 73 L C 2.216 178.989 176.870 -0.161 0.000 1.083 73 L CA 1.318 56.029 54.840 -0.215 0.000 0.752 73 L CB -0.330 41.553 42.059 -0.293 0.000 0.899 73 L HN 0.184 nan 8.230 nan 0.000 0.433 74 M N -1.406 118.147 119.600 -0.080 0.000 2.296 74 M HA -0.184 4.298 4.480 0.003 0.000 0.265 74 M C 1.996 178.241 176.300 -0.092 0.000 1.064 74 M CA 1.522 56.806 55.300 -0.026 0.000 1.109 74 M CB -1.062 31.509 32.600 -0.048 0.000 1.396 74 M HN 0.309 nan 8.290 nan 0.000 0.430 75 Y N 0.068 120.359 120.300 -0.015 0.000 2.519 75 Y HA 0.078 4.630 4.550 0.004 0.000 0.287 75 Y C 2.468 178.271 175.900 -0.161 0.000 1.128 75 Y CA 0.924 59.017 58.100 -0.013 0.000 1.282 75 Y CB -0.580 37.891 38.460 0.018 0.000 1.027 75 Y HN 0.241 nan 8.280 nan 0.000 0.551 76 A N -0.115 122.556 122.820 -0.249 0.000 1.897 76 A HA -0.092 4.229 4.320 0.003 0.000 0.215 76 A C 2.110 179.100 177.584 -0.989 0.000 1.181 76 A CA 1.192 52.773 52.037 -0.761 0.000 0.620 76 A CB -0.845 17.381 19.000 -1.290 0.000 0.821 76 A HN 0.441 nan 8.150 nan 0.000 0.443 77 L N -0.989 119.820 121.223 -0.690 0.000 2.093 77 L HA -0.195 4.147 4.340 0.003 0.000 0.208 77 L C 2.810 179.255 176.870 -0.707 0.000 1.085 77 L CA 1.567 56.009 54.840 -0.663 0.000 0.755 77 L CB -0.462 41.264 42.059 -0.554 0.000 0.904 77 L HN 0.481 nan 8.230 nan 0.000 0.435 78 Q N 0.755 120.265 119.800 -0.484 0.000 2.084 78 Q HA -0.241 4.100 4.340 0.003 0.000 0.202 78 Q C 2.004 177.922 176.000 -0.136 0.000 0.978 78 Q CA 1.866 57.530 55.803 -0.232 0.000 0.844 78 Q CB -0.259 28.543 28.738 0.107 0.000 0.898 78 Q HN 0.325 nan 8.270 nan 0.000 0.426 79 N N -0.594 118.041 118.700 -0.108 0.000 2.043 79 N HA -0.155 4.586 4.740 0.003 0.000 0.193 79 N C 1.380 176.948 175.510 0.098 0.000 1.037 79 N CA 1.534 54.594 53.050 0.017 0.000 0.851 79 N CB -0.362 38.157 38.487 0.053 0.000 1.027 79 N HN 0.247 nan 8.380 nan 0.000 0.422 80 F N 1.451 121.354 119.950 -0.077 0.000 2.069 80 F HA -0.112 4.416 4.527 0.002 0.000 0.298 80 F C 2.390 178.087 175.800 -0.173 0.000 1.113 80 F CA 0.406 58.340 58.000 -0.110 0.000 1.214 80 F CB -1.012 37.899 39.000 -0.149 0.000 0.978 80 F HN 0.040 nan 8.300 nan 0.000 0.474 81 I N 0.241 120.763 120.570 -0.080 0.000 2.208 81 I HA -0.265 3.906 4.170 0.003 0.000 0.245 81 I C 1.897 177.978 176.117 -0.059 0.000 1.097 81 I CA 1.522 62.718 61.300 -0.174 0.000 1.363 81 I CB -1.271 36.498 38.000 -0.385 0.000 1.051 81 I HN 0.108 nan 8.210 nan 0.000 0.413 82 D N 0.386 120.780 120.400 -0.011 0.000 2.264 82 D HA -0.124 4.517 4.640 0.003 0.000 0.208 82 D C 1.864 178.185 176.300 0.035 0.000 0.966 82 D CA 0.749 54.768 54.000 0.032 0.000 0.864 82 D CB -0.024 40.813 40.800 0.061 0.000 0.933 82 D HN 0.381 nan 8.370 nan 0.000 0.499 83 Q N -0.125 119.701 119.800 0.042 0.000 2.280 83 Q HA 0.180 4.522 4.340 0.003 0.000 0.201 83 Q C 2.190 178.188 176.000 -0.003 0.000 0.890 83 Q CA -0.157 55.669 55.803 0.038 0.000 0.947 83 Q CB 0.318 29.101 28.738 0.075 0.000 1.081 83 Q HN 0.364 nan 8.270 nan 0.000 0.502 84 L N 0.669 121.874 121.223 -0.030 0.000 2.129 84 L HA -0.207 4.135 4.340 0.003 0.000 0.212 84 L C 1.076 177.911 176.870 -0.059 0.000 1.087 84 L CA 1.216 56.015 54.840 -0.068 0.000 0.757 84 L CB -0.160 41.845 42.059 -0.090 0.000 0.896 84 L HN 0.114 nan 8.230 nan 0.000 0.434 85 D N -0.728 119.652 120.400 -0.032 0.000 2.340 85 D HA -0.019 4.623 4.640 0.003 0.000 0.220 85 D C 0.510 176.800 176.300 -0.016 0.000 1.039 85 D CA 0.482 54.467 54.000 -0.026 0.000 0.866 85 D CB -0.001 40.792 40.800 -0.012 0.000 0.913 85 D HN 0.158 nan 8.370 nan 0.000 0.523 86 N N 0.548 119.242 118.700 -0.010 0.000 2.716 86 N HA 0.140 4.882 4.740 0.003 0.000 0.253 86 N C -2.214 173.303 175.510 0.011 0.000 1.170 86 N CA -1.727 51.329 53.050 0.009 0.000 0.807 86 N CB 1.923 40.424 38.487 0.023 0.000 1.183 86 N HN -0.284 nan 8.380 nan 0.000 0.524 87 P HA -0.129 nan 4.420 nan 0.000 0.217 87 P C 0.673 178.034 177.300 0.101 0.000 1.151 87 P CA 1.175 64.259 63.100 -0.026 0.000 0.849 87 P CB 0.480 32.080 31.700 -0.166 0.000 0.787 88 D N -0.817 119.680 120.400 0.162 0.000 2.117 88 D HA -0.149 4.493 4.640 0.003 0.000 0.197 88 D C 1.439 177.785 176.300 0.077 0.000 0.987 88 D CA 1.179 55.263 54.000 0.140 0.000 0.829 88 D CB -0.544 40.311 40.800 0.091 0.000 0.961 88 D HN 0.211 nan 8.370 nan 0.000 0.460 89 D N 0.304 120.739 120.400 0.058 0.000 2.149 89 D HA -0.082 4.560 4.640 0.003 0.000 0.201 89 D C 2.211 178.545 176.300 0.057 0.000 0.972 89 D CA 0.118 54.149 54.000 0.051 0.000 0.835 89 D CB -0.277 40.552 40.800 0.048 0.000 0.966 89 D HN 0.111 nan 8.370 nan 0.000 0.476 90 L N 0.871 122.116 121.223 0.036 0.000 2.012 90 L HA -0.149 4.193 4.340 0.003 0.000 0.210 90 L C 2.210 179.076 176.870 -0.006 0.000 1.073 90 L CA 1.364 56.209 54.840 0.008 0.000 0.748 90 L CB -0.522 41.500 42.059 -0.062 0.000 0.891 90 L HN -0.141 nan 8.230 nan 0.000 0.431 91 V N -0.207 119.714 119.914 0.012 0.000 2.332 91 V HA -0.364 3.757 4.120 0.003 0.000 0.248 91 V C 2.871 178.981 176.094 0.025 0.000 1.055 91 V CA 1.799 64.109 62.300 0.017 0.000 1.038 91 V CB -1.053 30.821 31.823 0.085 0.000 0.651 91 V HN 0.871 nan 8.190 nan 0.000 0.450 92 C N 0.440 119.763 119.300 0.038 0.000 2.432 92 C HA -0.006 4.455 4.460 0.003 0.000 0.280 92 C C 2.575 177.591 174.990 0.043 0.000 1.353 92 C CA 0.643 59.678 59.018 0.029 0.000 1.766 92 C CB -1.513 26.239 27.740 0.020 0.000 1.924 92 C HN 0.495 nan 8.230 nan 0.000 0.509 93 V N -0.200 119.773 119.914 0.098 0.000 2.649 93 V HA 0.037 4.158 4.120 0.003 0.000 0.248 93 V C 2.413 178.702 176.094 0.325 0.000 1.054 93 V CA 1.681 64.092 62.300 0.185 0.000 1.073 93 V CB -1.278 30.736 31.823 0.319 0.000 0.699 93 V HN 0.380 nan 8.190 nan 0.000 0.463 94 V N 1.037 121.078 119.914 0.212 0.000 2.343 94 V HA -0.214 3.908 4.120 0.003 0.000 0.247 94 V C 2.814 178.979 176.094 0.117 0.000 1.051 94 V CA 2.520 64.894 62.300 0.122 0.000 1.036 94 V CB -0.714 30.998 31.823 -0.185 0.000 0.654 94 V HN 0.618 nan 8.190 nan 0.000 0.451 95 E N -0.264 119.965 120.200 0.048 0.000 2.153 95 E HA -0.228 4.124 4.350 0.003 0.000 0.194 95 E C 2.292 178.905 176.600 0.023 0.000 0.988 95 E CA 0.852 57.264 56.400 0.020 0.000 0.811 95 E CB -0.155 29.545 29.700 -0.000 0.000 0.746 95 E HN 0.364 nan 8.360 nan 0.000 0.466 96 K N 0.925 121.320 120.400 -0.009 0.000 2.026 96 K HA -0.144 4.178 4.320 0.003 0.000 0.208 96 K C 1.801 178.341 176.600 -0.100 0.000 1.048 96 K CA 1.282 57.497 56.287 -0.120 0.000 0.929 96 K CB -0.251 32.086 32.500 -0.273 0.000 0.713 96 K HN 0.067 nan 8.250 nan 0.000 0.439 97 F N 1.055 121.103 119.950 0.163 0.000 2.407 97 F HA 0.002 4.531 4.527 0.004 0.000 0.299 97 F C 2.403 178.350 175.800 0.245 0.000 1.097 97 F CA 0.830 58.971 58.000 0.235 0.000 1.422 97 F CB -0.639 38.561 39.000 0.332 0.000 1.067 97 F HN 0.118 nan 8.300 nan 0.000 0.539 98 A N -0.168 122.802 122.820 0.250 0.000 1.898 98 A HA -0.110 4.211 4.320 0.003 0.000 0.216 98 A C 2.383 180.045 177.584 0.130 0.000 1.181 98 A CA 1.747 53.846 52.037 0.103 0.000 0.620 98 A CB -1.162 17.832 19.000 -0.010 0.000 0.819 98 A HN 0.150 nan 8.150 nan 0.000 0.442 99 V N 0.883 120.852 119.914 0.091 0.000 2.392 99 V HA -0.326 3.795 4.120 0.003 0.000 0.249 99 V C 2.116 178.251 176.094 0.068 0.000 1.059 99 V CA 2.316 64.649 62.300 0.054 0.000 1.051 99 V CB -1.233 30.599 31.823 0.016 0.000 0.658 99 V HN 0.659 nan 8.190 nan 0.000 0.455 100 N N -0.821 117.945 118.700 0.110 0.000 2.205 100 N HA -0.190 4.552 4.740 0.003 0.000 0.186 100 N C 1.696 177.161 175.510 -0.075 0.000 1.015 100 N CA 1.404 54.481 53.050 0.045 0.000 0.862 100 N CB -0.145 38.416 38.487 0.124 0.000 0.986 100 N HN 0.631 nan 8.380 nan 0.000 0.429 101 H N -0.384 118.742 119.070 0.093 0.000 2.486 101 H HA 0.220 4.778 4.556 0.003 0.000 0.287 101 H C 1.782 177.113 175.328 0.006 0.000 1.010 101 H CA 0.312 56.399 56.048 0.065 0.000 1.324 101 H CB 0.241 30.078 29.762 0.125 0.000 1.446 101 H HN 0.116 nan 8.280 nan 0.000 0.537 102 I N 0.666 121.297 120.570 0.102 0.000 2.286 102 I HA -0.253 3.919 4.170 0.003 0.000 0.248 102 I C 2.291 178.418 176.117 0.017 0.000 1.115 102 I CA 1.755 63.081 61.300 0.043 0.000 1.392 102 I CB -0.315 37.702 38.000 0.028 0.000 1.065 102 I HN 0.417 nan 8.210 nan 0.000 0.418 103 T N -1.539 113.020 114.554 0.007 0.000 2.929 103 T HA -0.157 4.195 4.350 0.003 0.000 0.271 103 T C 1.781 176.469 174.700 -0.020 0.000 1.085 103 T CA 0.933 63.029 62.100 -0.007 0.000 1.125 103 T CB -0.270 68.591 68.868 -0.011 0.000 0.874 103 T HN 0.178 nan 8.240 nan 0.000 0.494 104 R N 0.591 121.064 120.500 -0.045 0.000 2.388 104 R HA 0.282 4.624 4.340 0.003 0.000 0.247 104 R C 0.071 176.324 176.300 -0.078 0.000 0.931 104 R CA -0.162 55.892 56.100 -0.078 0.000 1.082 104 R CB 0.091 30.293 30.300 -0.163 0.000 1.135 104 R HN 0.104 nan 8.270 nan 0.000 0.525 105 K N 0.105 120.486 120.400 -0.031 0.000 3.117 105 K HA -0.168 4.154 4.320 0.003 0.000 0.269 105 K C -0.658 175.916 176.600 -0.044 0.000 1.098 105 K CA 0.614 56.897 56.287 -0.008 0.000 0.785 105 K CB -1.772 30.751 32.500 0.038 0.000 1.242 105 K HN 0.156 nan 8.250 nan 0.000 0.491 106 I N 1.645 122.183 120.570 -0.053 0.000 2.312 106 I HA 0.064 4.236 4.170 0.003 0.000 0.291 106 I C 1.498 177.644 176.117 0.049 0.000 1.031 106 I CA -0.345 60.932 61.300 -0.038 0.000 1.293 106 I CB 0.889 38.927 38.000 0.064 0.000 1.403 106 I HN 0.224 nan 8.210 nan 0.000 0.484 107 S N 5.070 120.805 115.700 0.059 0.000 2.624 107 S HA 0.448 4.920 4.470 0.003 0.000 0.263 107 S C 1.327 175.979 174.600 0.088 0.000 1.287 107 S CA -0.045 58.193 58.200 0.064 0.000 0.990 107 S CB 1.485 64.726 63.200 0.068 0.000 0.950 107 S HN 0.678 nan 8.310 nan 0.000 0.561 108 A N 1.423 124.276 122.820 0.055 0.000 1.933 108 A HA 0.134 4.455 4.320 0.003 0.000 0.218 108 A C 2.386 180.040 177.584 0.116 0.000 1.175 108 A CA 1.837 53.909 52.037 0.059 0.000 0.628 108 A CB -1.696 17.314 19.000 0.017 0.000 0.814 108 A HN 1.338 nan 8.150 nan 0.000 0.444 109 A N -0.124 122.752 122.820 0.094 0.000 1.898 109 A HA -0.158 4.164 4.320 0.003 0.000 0.216 109 A C 1.912 179.566 177.584 0.118 0.000 1.181 109 A CA 1.582 53.676 52.037 0.095 0.000 0.620 109 A CB -0.512 18.533 19.000 0.075 0.000 0.819 109 A HN 0.641 nan 8.150 nan 0.000 0.442 110 E N -1.479 118.800 120.200 0.132 0.000 2.106 110 E HA -0.152 4.200 4.350 0.003 0.000 0.192 110 E C 1.728 178.419 176.600 0.151 0.000 0.984 110 E CA 1.090 57.575 56.400 0.141 0.000 0.806 110 E CB -0.259 29.525 29.700 0.140 0.000 0.750 110 E HN 0.696 nan 8.360 nan 0.000 0.458 111 F N 1.282 121.246 119.950 0.023 0.000 2.171 111 F HA -0.068 4.462 4.527 0.005 0.000 0.300 111 F C 2.192 178.000 175.800 0.014 0.000 1.090 111 F CA 1.500 59.501 58.000 0.002 0.000 1.293 111 F CB -0.202 38.772 39.000 -0.044 0.000 1.013 111 F HN -0.031 nan 8.300 nan 0.000 0.486 112 G N -0.147 108.761 108.800 0.180 0.000 2.535 112 G HA2 -0.230 3.732 3.960 0.003 0.000 0.218 112 G HA3 -0.230 3.732 3.960 0.003 0.000 0.218 112 G C 1.590 176.503 174.900 0.021 0.000 1.122 112 G CA 0.370 45.530 45.100 0.099 0.000 0.769 112 G HN 0.324 nan 8.290 nan 0.000 0.549 113 K N -0.480 119.924 120.400 0.007 0.000 2.360 113 K HA 0.013 4.335 4.320 0.003 0.000 0.201 113 K C 1.965 178.533 176.600 -0.054 0.000 1.046 113 K CA 0.257 56.544 56.287 -0.000 0.000 0.945 113 K CB -0.051 32.470 32.500 0.036 0.000 0.750 113 K HN 0.328 nan 8.250 nan 0.000 0.464 114 I N 1.863 122.355 120.570 -0.130 0.000 2.830 114 I HA -0.181 3.990 4.170 0.003 0.000 0.263 114 I C 1.272 177.328 176.117 -0.101 0.000 1.230 114 I CA 0.959 62.157 61.300 -0.170 0.000 1.480 114 I CB -0.212 37.597 38.000 -0.318 0.000 1.095 114 I HN 0.129 nan 8.210 nan 0.000 0.455 115 N N 0.756 119.429 118.700 -0.046 0.000 2.223 115 N HA -0.109 4.633 4.740 0.003 0.000 0.185 115 N C 1.879 177.383 175.510 -0.010 0.000 1.016 115 N CA 1.358 54.407 53.050 -0.002 0.000 0.863 115 N CB -0.568 37.939 38.487 0.033 0.000 0.983 115 N HN 0.523 nan 8.380 nan 0.000 0.429 116 G N 1.901 110.689 108.800 -0.019 0.000 2.433 116 G HA2 -0.148 3.814 3.960 0.003 0.000 0.216 116 G HA3 -0.148 3.814 3.960 0.003 0.000 0.216 116 G C -0.734 174.142 174.900 -0.040 0.000 1.186 116 G CA 0.478 45.568 45.100 -0.017 0.000 0.779 116 G HN 0.327 nan 8.290 nan 0.000 0.543 117 P HA -0.033 nan 4.420 nan 0.000 0.216 117 P C 1.917 179.152 177.300 -0.108 0.000 1.150 117 P CA 0.686 63.728 63.100 -0.098 0.000 0.837 117 P CB -0.029 31.587 31.700 -0.139 0.000 0.786 118 I N -0.450 120.051 120.570 -0.114 0.000 2.226 118 I HA -0.277 3.895 4.170 0.003 0.000 0.245 118 I C 2.454 178.508 176.117 -0.105 0.000 1.100 118 I CA 1.540 62.749 61.300 -0.152 0.000 1.374 118 I CB -0.398 37.521 38.000 -0.136 0.000 1.057 118 I HN -0.054 nan 8.210 nan 0.000 0.413 119 K N 1.332 121.710 120.400 -0.037 0.000 2.057 119 K HA -0.211 4.111 4.320 0.003 0.000 0.207 119 K C 2.091 178.689 176.600 -0.003 0.000 1.049 119 K CA 1.502 57.793 56.287 0.008 0.000 0.931 119 K CB 0.059 32.576 32.500 0.029 0.000 0.714 119 K HN 0.211 nan 8.250 nan 0.000 0.440 120 K N 0.013 120.397 120.400 -0.027 0.000 2.097 120 K HA -0.068 4.254 4.320 0.003 0.000 0.205 120 K C 1.987 178.564 176.600 -0.040 0.000 1.050 120 K CA 1.192 57.463 56.287 -0.027 0.000 0.938 120 K CB 0.071 32.549 32.500 -0.036 0.000 0.718 120 K HN -0.012 nan 8.250 nan 0.000 0.442 121 V N 1.883 121.753 119.914 -0.072 0.000 2.358 121 V HA -0.213 3.909 4.120 0.003 0.000 0.246 121 V C 2.205 178.264 176.094 -0.058 0.000 1.047 121 V CA 1.441 63.688 62.300 -0.087 0.000 1.035 121 V CB -0.362 31.376 31.823 -0.142 0.000 0.658 121 V HN 0.265 nan 8.190 nan 0.000 0.452 122 L N 0.122 121.313 121.223 -0.053 0.000 2.046 122 L HA -0.172 4.170 4.340 0.003 0.000 0.208 122 L C 2.692 179.635 176.870 0.122 0.000 1.077 122 L CA 1.659 56.523 54.840 0.041 0.000 0.747 122 L CB -0.688 41.400 42.059 0.049 0.000 0.896 122 L HN 0.365 nan 8.230 nan 0.000 0.432 123 A N -0.241 122.616 122.820 0.062 0.000 2.019 123 A HA -0.211 4.111 4.320 0.003 0.000 0.219 123 A C 2.464 180.050 177.584 0.003 0.000 1.164 123 A CA 1.764 53.825 52.037 0.040 0.000 0.644 123 A CB -0.647 18.369 19.000 0.026 0.000 0.805 123 A HN 0.550 nan 8.150 nan 0.000 0.449 124 S N -0.879 114.819 115.700 -0.004 0.000 2.442 124 S HA -0.055 4.417 4.470 0.003 0.000 0.236 124 S C 1.322 175.902 174.600 -0.034 0.000 1.007 124 S CA 1.230 59.415 58.200 -0.024 0.000 0.965 124 S CB -0.069 63.111 63.200 -0.032 0.000 0.773 124 S HN 0.408 nan 8.310 nan 0.000 0.504 125 K N 1.204 121.597 120.400 -0.013 0.000 2.455 125 K HA 0.295 4.617 4.320 0.003 0.000 0.206 125 K C -0.251 176.191 176.600 -0.263 0.000 1.027 125 K CA -0.039 56.211 56.287 -0.062 0.000 1.113 125 K CB -0.454 32.103 32.500 0.094 0.000 0.850 125 K HN 0.591 nan 8.250 nan 0.000 0.503 126 N N 0.187 118.774 118.700 -0.188 0.000 2.776 126 N HA -0.184 4.557 4.740 0.003 0.000 0.250 126 N C -1.088 174.210 175.510 -0.354 0.000 1.112 126 N CA 0.106 53.008 53.050 -0.247 0.000 0.733 126 N CB -1.223 37.098 38.487 -0.277 0.000 1.097 126 N HN 0.054 nan 8.380 nan 0.000 0.558 127 F N 1.290 121.181 119.950 -0.100 0.000 2.391 127 F HA 0.481 5.009 4.527 0.001 0.000 0.359 127 F C 1.585 177.440 175.800 0.092 0.000 1.122 127 F CA -0.195 57.720 58.000 -0.142 0.000 1.120 127 F CB 0.996 39.810 39.000 -0.310 0.000 1.142 127 F HN 0.012 nan 8.300 nan 0.000 0.483 128 G N 2.049 111.081 108.800 0.387 0.000 2.494 128 G HA2 0.030 3.992 3.960 0.003 0.000 0.270 128 G HA3 0.030 3.992 3.960 0.003 0.000 0.270 128 G C 0.670 175.746 174.900 0.293 0.000 1.423 128 G CA -0.405 44.866 45.100 0.285 0.000 1.055 128 G HN 0.528 nan 8.290 nan 0.000 0.536 129 D N -0.641 119.863 120.400 0.174 0.000 2.158 129 D HA -0.141 4.500 4.640 0.003 0.000 0.197 129 D C 2.081 178.444 176.300 0.106 0.000 0.995 129 D CA 1.175 55.250 54.000 0.126 0.000 0.846 129 D CB -0.023 40.823 40.800 0.076 0.000 0.941 129 D HN 0.520 nan 8.370 nan 0.000 0.456 130 K N -0.116 120.321 120.400 0.062 0.000 2.063 130 K HA -0.194 4.128 4.320 0.003 0.000 0.208 130 K C 2.027 178.557 176.600 -0.116 0.000 1.048 130 K CA 1.113 57.351 56.287 -0.082 0.000 0.928 130 K CB -0.151 32.221 32.500 -0.213 0.000 0.713 130 K HN 0.137 nan 8.250 nan 0.000 0.442 131 Y N 0.106 120.502 120.300 0.160 0.000 2.263 131 Y HA -0.016 4.534 4.550 0.001 0.000 0.292 131 Y C 2.382 178.445 175.900 0.272 0.000 1.130 131 Y CA 1.026 59.255 58.100 0.215 0.000 1.179 131 Y CB -0.390 38.230 38.460 0.268 0.000 0.998 131 Y HN 0.182 nan 8.280 nan 0.000 0.532 132 A N 0.394 123.417 122.820 0.339 0.000 1.933 132 A HA -0.226 4.096 4.320 0.003 0.000 0.218 132 A C 1.921 179.630 177.584 0.208 0.000 1.175 132 A CA 1.981 54.174 52.037 0.260 0.000 0.628 132 A CB -0.940 18.161 19.000 0.167 0.000 0.814 132 A HN 0.610 nan 8.150 nan 0.000 0.444 133 N N -0.006 118.772 118.700 0.129 0.000 2.188 133 N HA -0.055 4.686 4.740 0.003 0.000 0.184 133 N C 1.975 177.510 175.510 0.041 0.000 1.018 133 N CA 0.872 53.962 53.050 0.066 0.000 0.858 133 N CB -0.223 38.276 38.487 0.021 0.000 0.989 133 N HN 0.505 nan 8.380 nan 0.000 0.426 134 A N 0.644 123.480 122.820 0.026 0.000 1.877 134 A HA -0.140 4.181 4.320 0.003 0.000 0.216 134 A C 1.658 179.166 177.584 -0.126 0.000 1.186 134 A CA 1.081 53.067 52.037 -0.085 0.000 0.620 134 A CB -1.007 17.912 19.000 -0.136 0.000 0.822 134 A HN 0.420 nan 8.150 nan 0.000 0.443 135 W N -0.304 121.005 121.300 0.015 0.000 2.402 135 W HA 0.019 4.682 4.660 0.004 0.000 0.286 135 W C 2.693 179.215 176.519 0.004 0.000 1.221 135 W CA 1.321 58.673 57.345 0.011 0.000 1.257 135 W CB -0.126 29.349 29.460 0.025 0.000 1.120 135 W HN 0.394 nan 8.180 nan 0.000 0.551 136 A N 0.282 123.215 122.820 0.189 0.000 1.972 136 A HA -0.193 4.129 4.320 0.003 0.000 0.219 136 A C 1.878 179.492 177.584 0.050 0.000 1.169 136 A CA 1.598 53.705 52.037 0.117 0.000 0.635 136 A CB -0.516 18.536 19.000 0.087 0.000 0.810 136 A HN 0.305 nan 8.150 nan 0.000 0.446 137 K N -0.980 119.418 120.400 -0.004 0.000 2.097 137 K HA -0.046 4.276 4.320 0.003 0.000 0.205 137 K C 1.834 178.382 176.600 -0.086 0.000 1.050 137 K CA 1.164 57.418 56.287 -0.055 0.000 0.938 137 K CB -0.258 32.188 32.500 -0.090 0.000 0.718 137 K HN 0.394 nan 8.250 nan 0.000 0.442 138 L N 0.830 121.986 121.223 -0.113 0.000 2.109 138 L HA -0.099 4.243 4.340 0.003 0.000 0.207 138 L C 1.919 178.754 176.870 -0.058 0.000 1.086 138 L CA 1.365 56.112 54.840 -0.155 0.000 0.760 138 L CB -0.181 41.723 42.059 -0.258 0.000 0.910 138 L HN -0.132 nan 8.230 nan 0.000 0.437 139 V N 0.180 120.138 119.914 0.073 0.000 2.490 139 V HA -0.262 3.860 4.120 0.003 0.000 0.250 139 V C 2.772 178.922 176.094 0.093 0.000 1.061 139 V CA 1.461 63.865 62.300 0.174 0.000 1.064 139 V CB -1.329 30.624 31.823 0.218 0.000 0.670 139 V HN 0.588 nan 8.190 nan 0.000 0.461 140 A N -0.285 122.552 122.820 0.027 0.000 2.019 140 A HA -0.125 4.197 4.320 0.003 0.000 0.219 140 A C 2.344 179.888 177.584 -0.067 0.000 1.164 140 A CA 1.763 53.795 52.037 -0.009 0.000 0.644 140 A CB -0.489 18.500 19.000 -0.018 0.000 0.805 140 A HN 0.371 nan 8.150 nan 0.000 0.449 141 V N -0.513 119.334 119.914 -0.112 0.000 2.427 141 V HA -0.196 3.925 4.120 0.003 0.000 0.248 141 V C 2.517 178.497 176.094 -0.190 0.000 1.051 141 V CA 1.904 64.106 62.300 -0.163 0.000 1.048 141 V CB -0.636 31.049 31.823 -0.230 0.000 0.666 141 V HN 0.385 nan 8.190 nan 0.000 0.456 142 V N -0.442 119.340 119.914 -0.219 0.000 2.427 142 V HA -0.270 3.852 4.120 0.003 0.000 0.248 142 V C 2.402 178.297 176.094 -0.332 0.000 1.051 142 V CA 1.728 63.838 62.300 -0.317 0.000 1.048 142 V CB -0.752 30.813 31.823 -0.430 0.000 0.666 142 V HN 0.560 nan 8.190 nan 0.000 0.456 143 Q N 0.057 119.727 119.800 -0.216 0.000 2.226 143 Q HA -0.139 4.202 4.340 0.003 0.000 0.204 143 Q C 2.331 178.265 176.000 -0.109 0.000 0.975 143 Q CA 1.542 57.259 55.803 -0.144 0.000 0.866 143 Q CB -0.377 28.349 28.738 -0.020 0.000 0.915 143 Q HN 0.682 nan 8.270 nan 0.000 0.440 144 A N 0.585 123.344 122.820 -0.102 0.000 2.067 144 A HA 0.015 4.337 4.320 0.003 0.000 0.219 144 A C 1.989 179.528 177.584 -0.075 0.000 1.158 144 A CA 1.340 53.332 52.037 -0.074 0.000 0.661 144 A CB -0.231 18.728 19.000 -0.069 0.000 0.801 144 A HN 0.346 nan 8.150 nan 0.000 0.452 145 A N -1.209 121.546 122.820 -0.108 0.000 2.308 145 A HA 0.575 4.897 4.320 0.003 0.000 0.217 145 A C 0.753 178.282 177.584 -0.091 0.000 1.216 145 A CA -0.165 51.818 52.037 -0.090 0.000 0.864 145 A CB -0.076 18.866 19.000 -0.095 0.000 0.902 145 A HN 0.390 nan 8.150 nan 0.000 0.499 146 L N 0.000 121.157 121.223 -0.109 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 -0.087 0.000 0.813 146 L CB 0.000 41.977 42.059 -0.136 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502