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 3g53_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 63.230 63.200 0.050 0.000 0.593 3 V N 0.690 120.615 119.914 0.018 0.000 2.427 3 V HA -0.066 4.055 4.120 0.002 0.000 0.248 3 V C 2.039 178.141 176.094 0.013 0.000 1.051 3 V CA 2.208 64.502 62.300 -0.010 0.000 1.048 3 V CB -1.232 30.581 31.823 -0.018 0.000 0.666 3 V HN 0.810 nan 8.190 nan 0.000 0.456 4 Y N 1.532 121.796 120.300 -0.059 0.000 2.165 4 Y HA -0.249 4.303 4.550 0.003 0.000 0.286 4 Y C 2.412 178.279 175.900 -0.054 0.000 1.155 4 Y CA 1.966 60.033 58.100 -0.055 0.000 1.164 4 Y CB -0.290 38.144 38.460 -0.043 0.000 0.978 4 Y HN 0.330 nan 8.280 nan 0.000 0.513 5 D N -0.136 120.286 120.400 0.036 0.000 2.117 5 D HA -0.186 4.456 4.640 0.002 0.000 0.197 5 D C 2.273 178.509 176.300 -0.107 0.000 0.987 5 D CA 1.485 55.461 54.000 -0.039 0.000 0.829 5 D CB -0.550 40.257 40.800 0.011 0.000 0.961 5 D HN 0.472 nan 8.370 nan 0.000 0.460 6 A N 1.073 123.838 122.820 -0.091 0.000 1.933 6 A HA -0.017 4.305 4.320 0.002 0.000 0.218 6 A C 2.294 179.786 177.584 -0.154 0.000 1.175 6 A CA 2.089 54.061 52.037 -0.107 0.000 0.628 6 A CB -0.486 18.458 19.000 -0.093 0.000 0.814 6 A HN 0.249 nan 8.150 nan 0.000 0.444 7 A N -0.161 122.542 122.820 -0.196 0.000 1.854 7 A HA 0.286 4.608 4.320 0.002 0.000 0.214 7 A C 2.463 179.882 177.584 -0.275 0.000 1.192 7 A CA 1.681 53.575 52.037 -0.237 0.000 0.611 7 A CB -1.114 17.738 19.000 -0.247 0.000 0.832 7 A HN 1.106 nan 8.150 nan 0.000 0.442 8 A N 0.086 122.670 122.820 -0.393 0.000 2.131 8 A HA -0.159 4.162 4.320 0.002 0.000 0.220 8 A C 2.002 179.456 177.584 -0.216 0.000 1.158 8 A CA 1.934 53.746 52.037 -0.376 0.000 0.665 8 A CB -0.530 18.156 19.000 -0.523 0.000 0.795 8 A HN 0.768 nan 8.150 nan 0.000 0.460 9 Q N -0.395 119.298 119.800 -0.177 0.000 2.398 9 Q HA 0.230 4.571 4.340 0.002 0.000 0.204 9 Q C 0.345 176.274 176.000 -0.119 0.000 0.932 9 Q CA 0.298 56.026 55.803 -0.125 0.000 0.916 9 Q CB -0.695 27.983 28.738 -0.100 0.000 1.024 9 Q HN 0.504 nan 8.270 nan 0.000 0.504 10 L N 3.627 124.766 121.223 -0.139 0.000 2.654 10 L HA 0.091 4.432 4.340 0.002 0.000 0.271 10 L C 0.388 177.188 176.870 -0.117 0.000 1.169 10 L CA 0.011 54.770 54.840 -0.135 0.000 0.947 10 L CB -0.265 41.698 42.059 -0.161 0.000 1.232 10 L HN 0.327 nan 8.230 nan 0.000 0.486 11 T N -0.104 114.389 114.554 -0.100 0.000 2.788 11 T HA 0.374 4.726 4.350 0.002 0.000 0.280 11 T C 1.324 175.977 174.700 -0.079 0.000 0.984 11 T CA -0.231 61.819 62.100 -0.083 0.000 0.972 11 T CB 1.568 70.394 68.868 -0.070 0.000 1.039 11 T HN 0.555 nan 8.240 nan 0.000 0.530 12 A N 0.720 123.503 122.820 -0.062 0.000 1.940 12 A HA -0.115 4.207 4.320 0.002 0.000 0.219 12 A C 2.038 179.591 177.584 -0.052 0.000 1.176 12 A CA 1.791 53.797 52.037 -0.051 0.000 0.631 12 A CB -1.013 17.965 19.000 -0.037 0.000 0.814 12 A HN 0.914 nan 8.150 nan 0.000 0.446 13 D N -0.343 120.024 120.400 -0.055 0.000 2.117 13 D HA -0.079 4.562 4.640 0.002 0.000 0.198 13 D C 2.091 178.342 176.300 -0.081 0.000 0.982 13 D CA 1.395 55.360 54.000 -0.058 0.000 0.828 13 D CB -0.431 40.334 40.800 -0.058 0.000 0.967 13 D HN 0.244 nan 8.370 nan 0.000 0.464 14 V N 1.398 121.254 119.914 -0.097 0.000 2.343 14 V HA -0.225 3.897 4.120 0.002 0.000 0.247 14 V C 2.338 178.347 176.094 -0.142 0.000 1.051 14 V CA 1.535 63.759 62.300 -0.127 0.000 1.036 14 V CB -0.343 31.400 31.823 -0.133 0.000 0.654 14 V HN 0.155 nan 8.190 nan 0.000 0.451 15 K N 0.180 120.507 120.400 -0.121 0.000 2.097 15 K HA -0.228 4.093 4.320 0.002 0.000 0.206 15 K C 2.217 178.771 176.600 -0.077 0.000 1.049 15 K CA 1.482 57.697 56.287 -0.120 0.000 0.933 15 K CB -0.207 32.235 32.500 -0.096 0.000 0.717 15 K HN 0.245 nan 8.250 nan 0.000 0.442 16 K N 1.811 122.184 120.400 -0.045 0.000 2.026 16 K HA -0.166 4.155 4.320 0.002 0.000 0.208 16 K C 1.430 178.057 176.600 0.045 0.000 1.048 16 K CA 1.901 58.191 56.287 0.004 0.000 0.929 16 K CB -0.254 32.251 32.500 0.007 0.000 0.713 16 K HN 0.026 nan 8.250 nan 0.000 0.439 17 D N 0.256 120.663 120.400 0.011 0.000 2.144 17 D HA -0.123 4.519 4.640 0.002 0.000 0.200 17 D C 1.988 178.379 176.300 0.152 0.000 0.978 17 D CA 1.062 55.121 54.000 0.099 0.000 0.833 17 D CB -0.068 40.636 40.800 -0.161 0.000 0.961 17 D HN 0.220 nan 8.370 nan 0.000 0.470 18 L N 0.480 121.664 121.223 -0.065 0.000 2.017 18 L HA -0.129 4.212 4.340 0.002 0.000 0.208 18 L C 2.674 179.553 176.870 0.016 0.000 1.073 18 L CA 1.151 55.857 54.840 -0.223 0.000 0.745 18 L CB -0.217 41.551 42.059 -0.485 0.000 0.894 18 L HN -0.063 nan 8.230 nan 0.000 0.432 19 R N -0.224 120.294 120.500 0.030 0.000 2.075 19 R HA -0.145 4.196 4.340 0.002 0.000 0.232 19 R C 1.897 178.294 176.300 0.162 0.000 1.126 19 R CA 1.431 57.602 56.100 0.118 0.000 0.963 19 R CB -0.401 29.942 30.300 0.071 0.000 0.858 19 R HN 0.365 nan 8.270 nan 0.000 0.435 20 D N 0.250 120.737 120.400 0.145 0.000 2.117 20 D HA -0.121 4.520 4.640 0.002 0.000 0.197 20 D C 2.057 178.371 176.300 0.023 0.000 0.987 20 D CA 1.873 55.960 54.000 0.145 0.000 0.829 20 D CB -0.177 40.768 40.800 0.241 0.000 0.961 20 D HN 0.216 nan 8.370 nan 0.000 0.460 21 S N -0.604 115.023 115.700 -0.122 0.000 2.406 21 S HA -0.123 4.348 4.470 0.002 0.000 0.228 21 S C 2.014 176.503 174.600 -0.185 0.000 1.020 21 S CA 0.179 57.959 58.200 -0.700 0.000 0.965 21 S CB -0.847 61.940 63.200 -0.689 0.000 0.798 21 S HN 0.495 nan 8.310 nan 0.000 0.488 22 W N 2.742 124.045 121.300 0.006 0.000 2.425 22 W HA 0.022 4.682 4.660 0.001 0.000 0.277 22 W C 1.557 178.078 176.519 0.004 0.000 1.231 22 W CA 0.910 58.305 57.345 0.083 0.000 1.248 22 W CB -0.094 29.479 29.460 0.187 0.000 1.117 22 W HN 0.341 nan 8.180 nan 0.000 0.568 23 K N -0.032 120.366 120.400 -0.003 0.000 2.152 23 K HA -0.196 4.126 4.320 0.002 0.000 0.206 23 K C 1.726 178.226 176.600 -0.167 0.000 1.048 23 K CA 1.759 58.002 56.287 -0.073 0.000 0.933 23 K CB -0.282 32.234 32.500 0.027 0.000 0.721 23 K HN 0.086 nan 8.250 nan 0.000 0.447 24 V N 1.569 121.402 119.914 -0.134 0.000 2.341 24 V HA -0.137 3.985 4.120 0.002 0.000 0.240 24 V C 2.146 178.099 176.094 -0.235 0.000 1.035 24 V CA 1.332 63.576 62.300 -0.095 0.000 1.033 24 V CB -0.377 31.539 31.823 0.155 0.000 0.678 24 V HN 0.325 nan 8.190 nan 0.000 0.464 25 I N -0.030 120.356 120.570 -0.307 0.000 2.493 25 I HA 0.036 4.208 4.170 0.002 0.000 0.254 25 I C 2.026 177.705 176.117 -0.730 0.000 1.160 25 I CA 1.824 62.886 61.300 -0.397 0.000 1.445 25 I CB -0.819 36.981 38.000 -0.333 0.000 1.086 25 I HN 0.255 nan 8.210 nan 0.000 0.433 26 G N 1.075 109.128 108.800 -1.245 0.000 2.920 26 G HA2 -0.076 3.886 3.960 0.002 0.000 0.208 26 G HA3 -0.076 3.886 3.960 0.002 0.000 0.208 26 G C 1.623 176.030 174.900 -0.822 0.000 1.159 26 G CA 0.582 44.615 45.100 -1.779 0.000 0.784 26 G HN 0.578 nan 8.290 nan 0.000 0.535 27 S N -0.705 114.676 115.700 -0.531 0.000 2.489 27 S HA 0.010 4.481 4.470 0.002 0.000 0.228 27 S C 0.714 175.179 174.600 -0.225 0.000 0.995 27 S CA 0.661 58.682 58.200 -0.298 0.000 0.934 27 S CB 0.303 63.381 63.200 -0.204 0.000 0.771 27 S HN 0.146 nan 8.310 nan 0.000 0.522 28 D N 0.813 121.062 120.400 -0.251 0.000 2.441 28 D HA 0.355 4.996 4.640 0.002 0.000 0.287 28 D C 0.575 176.759 176.300 -0.192 0.000 1.198 28 D CA -0.392 53.504 54.000 -0.173 0.000 0.894 28 D CB 0.613 41.331 40.800 -0.136 0.000 1.070 28 D HN 0.112 nan 8.370 nan 0.000 0.499 29 K N 0.959 121.241 120.400 -0.196 0.000 2.057 29 K HA -0.158 4.164 4.320 0.002 0.000 0.207 29 K C 1.765 178.306 176.600 -0.099 0.000 1.049 29 K CA 0.904 57.081 56.287 -0.183 0.000 0.931 29 K CB 0.370 32.741 32.500 -0.214 0.000 0.714 29 K HN 0.192 nan 8.250 nan 0.000 0.440 30 K N 0.610 120.976 120.400 -0.057 0.000 2.001 30 K HA -0.124 4.197 4.320 0.002 0.000 0.208 30 K C 2.216 178.789 176.600 -0.045 0.000 1.048 30 K CA 1.637 57.907 56.287 -0.027 0.000 0.932 30 K CB -0.301 32.195 32.500 -0.007 0.000 0.715 30 K HN 0.193 nan 8.250 nan 0.000 0.437 31 G N 0.908 109.671 108.800 -0.060 0.000 2.421 31 G HA2 -0.237 3.725 3.960 0.002 0.000 0.216 31 G HA3 -0.237 3.725 3.960 0.002 0.000 0.216 31 G C 1.320 176.172 174.900 -0.081 0.000 1.171 31 G CA 0.775 45.837 45.100 -0.063 0.000 0.775 31 G HN 0.305 nan 8.290 nan 0.000 0.543 32 N N 1.088 119.721 118.700 -0.112 0.000 2.331 32 N HA -0.043 4.698 4.740 0.002 0.000 0.180 32 N C 2.301 177.737 175.510 -0.122 0.000 1.019 32 N CA 1.046 54.018 53.050 -0.130 0.000 0.881 32 N CB -0.424 37.955 38.487 -0.180 0.000 0.972 32 N HN 0.324 nan 8.380 nan 0.000 0.435 33 G N 0.783 109.520 108.800 -0.105 0.000 2.404 33 G HA2 -0.142 3.820 3.960 0.002 0.000 0.215 33 G HA3 -0.142 3.820 3.960 0.002 0.000 0.215 33 G C 1.666 176.518 174.900 -0.081 0.000 1.174 33 G CA 0.501 45.547 45.100 -0.090 0.000 0.780 33 G HN 0.165 nan 8.290 nan 0.000 0.537 34 V N 1.553 121.433 119.914 -0.057 0.000 2.427 34 V HA -0.081 4.041 4.120 0.002 0.000 0.248 34 V C 3.295 179.347 176.094 -0.071 0.000 1.051 34 V CA 1.824 64.100 62.300 -0.040 0.000 1.048 34 V CB -0.676 31.139 31.823 -0.014 0.000 0.666 34 V HN 0.465 nan 8.190 nan 0.000 0.456 35 A N -0.212 122.559 122.820 -0.081 0.000 1.902 35 A HA -0.162 4.159 4.320 0.002 0.000 0.217 35 A C 2.236 179.742 177.584 -0.129 0.000 1.181 35 A CA 1.733 53.716 52.037 -0.091 0.000 0.623 35 A CB -0.503 18.444 19.000 -0.088 0.000 0.818 35 A HN 0.487 nan 8.150 nan 0.000 0.443 36 L N -1.140 119.993 121.223 -0.150 0.000 2.017 36 L HA -0.223 4.119 4.340 0.002 0.000 0.208 36 L C 2.883 179.589 176.870 -0.273 0.000 1.073 36 L CA 1.296 56.022 54.840 -0.190 0.000 0.745 36 L CB -0.438 41.512 42.059 -0.182 0.000 0.894 36 L HN 0.354 nan 8.230 nan 0.000 0.432 37 M N -0.534 118.883 119.600 -0.304 0.000 2.099 37 M HA -0.138 4.343 4.480 0.002 0.000 0.262 37 M C 2.593 178.454 176.300 -0.732 0.000 1.067 37 M CA 2.319 57.269 55.300 -0.583 0.000 1.124 37 M CB -1.593 30.776 32.600 -0.386 0.000 1.353 37 M HN 0.432 nan 8.290 nan 0.000 0.410 38 T N -2.610 111.774 114.554 -0.282 0.000 2.833 38 T HA -0.101 4.250 4.350 0.002 0.000 0.269 38 T C 1.776 176.411 174.700 -0.108 0.000 1.054 38 T CA 1.948 64.001 62.100 -0.078 0.000 1.135 38 T CB -0.885 67.984 68.868 0.002 0.000 0.869 38 T HN 0.280 nan 8.240 nan 0.000 0.466 39 T N 2.080 116.537 114.554 -0.162 0.000 2.821 39 T HA 0.096 4.448 4.350 0.002 0.000 0.267 39 T C 1.769 176.382 174.700 -0.145 0.000 1.046 39 T CA 1.046 63.075 62.100 -0.119 0.000 1.139 39 T CB -0.472 68.327 68.868 -0.114 0.000 0.871 39 T HN 0.260 nan 8.240 nan 0.000 0.454 40 L N 0.684 121.733 121.223 -0.289 0.000 2.046 40 L HA 0.001 4.342 4.340 0.002 0.000 0.208 40 L C 1.779 178.566 176.870 -0.138 0.000 1.077 40 L CA 1.825 56.498 54.840 -0.279 0.000 0.747 40 L CB -0.764 41.014 42.059 -0.468 0.000 0.896 40 L HN 0.135 nan 8.230 nan 0.000 0.432 41 F N -0.129 119.787 119.950 -0.057 0.000 2.259 41 F HA 0.040 4.568 4.527 0.001 0.000 0.298 41 F C 2.505 178.294 175.800 -0.018 0.000 1.088 41 F CA 0.653 58.631 58.000 -0.037 0.000 1.358 41 F CB -1.632 37.328 39.000 -0.066 0.000 1.040 41 F HN 0.194 nan 8.300 nan 0.000 0.505 42 A N -0.092 122.808 122.820 0.134 0.000 1.897 42 A HA -0.110 4.212 4.320 0.002 0.000 0.215 42 A C 1.865 179.482 177.584 0.054 0.000 1.181 42 A CA 1.808 53.891 52.037 0.077 0.000 0.620 42 A CB -0.596 18.427 19.000 0.038 0.000 0.821 42 A HN 0.229 nan 8.150 nan 0.000 0.443 43 D N -0.559 119.862 120.400 0.035 0.000 2.305 43 D HA 0.028 4.669 4.640 0.002 0.000 0.206 43 D C -0.314 176.014 176.300 0.046 0.000 0.974 43 D CA 0.631 54.647 54.000 0.028 0.000 0.871 43 D CB -0.139 40.664 40.800 0.006 0.000 0.947 43 D HN 0.442 nan 8.370 nan 0.000 0.516 44 N N 0.426 119.169 118.700 0.072 0.000 2.791 44 N HA 0.125 4.867 4.740 0.002 0.000 0.265 44 N C 0.340 175.935 175.510 0.142 0.000 1.580 44 N CA -0.078 53.030 53.050 0.097 0.000 0.809 44 N CB 1.236 39.784 38.487 0.101 0.000 1.178 44 N HN -0.211 nan 8.380 nan 0.000 0.499 45 Q N 0.538 120.404 119.800 0.110 0.000 2.297 45 Q HA -0.201 4.141 4.340 0.002 0.000 0.208 45 Q C 1.734 177.787 176.000 0.088 0.000 0.981 45 Q CA 1.020 56.885 55.803 0.102 0.000 0.876 45 Q CB 0.055 28.827 28.738 0.056 0.000 0.921 45 Q HN 0.576 nan 8.270 nan 0.000 0.446 46 E N 0.264 120.513 120.200 0.082 0.000 2.409 46 E HA -0.144 4.207 4.350 0.002 0.000 0.198 46 E C 1.207 177.839 176.600 0.053 0.000 1.024 46 E CA 1.591 58.018 56.400 0.045 0.000 0.861 46 E CB -0.258 29.470 29.700 0.046 0.000 0.788 46 E HN 0.468 nan 8.360 nan 0.000 0.521 47 T N -1.733 112.939 114.554 0.197 0.000 3.065 47 T HA 0.190 4.542 4.350 0.002 0.000 0.252 47 T C 2.080 177.041 174.700 0.434 0.000 1.099 47 T CA -0.014 62.315 62.100 0.383 0.000 1.063 47 T CB -0.415 68.793 68.868 0.568 0.000 0.948 47 T HN 0.097 nan 8.240 nan 0.000 0.506 48 I N 2.070 122.785 120.570 0.241 0.000 2.194 48 I HA -0.112 4.059 4.170 0.002 0.000 0.246 48 I C 2.962 179.117 176.117 0.063 0.000 1.093 48 I CA 1.533 62.869 61.300 0.060 0.000 1.355 48 I CB -0.849 37.083 38.000 -0.114 0.000 1.046 48 I HN 0.454 nan 8.210 nan 0.000 0.413 49 G N -0.033 108.740 108.800 -0.045 0.000 2.450 49 G HA2 -0.274 3.688 3.960 0.002 0.000 0.220 49 G HA3 -0.274 3.688 3.960 0.002 0.000 0.220 49 G C 1.376 176.221 174.900 -0.091 0.000 1.130 49 G CA 0.614 45.644 45.100 -0.117 0.000 0.760 49 G HN 0.312 nan 8.290 nan 0.000 0.557 50 Y N -0.430 119.851 120.300 -0.031 0.000 2.421 50 Y HA 0.129 4.679 4.550 0.001 0.000 0.292 50 Y C 1.283 176.928 175.900 -0.424 0.000 1.136 50 Y CA 0.025 57.975 58.100 -0.250 0.000 1.255 50 Y CB -0.234 37.984 38.460 -0.403 0.000 0.991 50 Y HN 0.209 nan 8.280 nan 0.000 0.552 51 F N 0.307 120.328 119.950 0.119 0.000 2.819 51 F HA 0.199 4.728 4.527 0.003 0.000 0.294 51 F C 1.609 177.379 175.800 -0.050 0.000 1.166 51 F CA -0.700 57.311 58.000 0.019 0.000 1.374 51 F CB -0.331 38.672 39.000 0.005 0.000 0.956 51 F HN 0.002 nan 8.300 nan 0.000 0.509 52 K N 0.388 120.826 120.400 0.062 0.000 2.211 52 K HA -0.218 4.103 4.320 0.002 0.000 0.204 52 K C 2.053 178.668 176.600 0.024 0.000 1.047 52 K CA 1.280 57.580 56.287 0.021 0.000 0.935 52 K CB -0.272 32.227 32.500 -0.002 0.000 0.728 52 K HN 0.293 nan 8.250 nan 0.000 0.452 53 R N 1.372 121.894 120.500 0.036 0.000 2.152 53 R HA -0.016 4.325 4.340 0.002 0.000 0.232 53 R C 1.861 178.186 176.300 0.042 0.000 1.117 53 R CA 0.872 56.993 56.100 0.035 0.000 0.981 53 R CB -0.167 30.156 30.300 0.039 0.000 0.870 53 R HN 0.305 nan 8.270 nan 0.000 0.451 54 L N -0.013 121.243 121.223 0.055 0.000 2.554 54 L HA 0.156 4.497 4.340 0.002 0.000 0.226 54 L C 1.349 178.227 176.870 0.013 0.000 1.137 54 L CA 0.394 55.260 54.840 0.043 0.000 0.863 54 L CB -0.446 41.640 42.059 0.046 0.000 0.985 54 L HN 0.514 nan 8.230 nan 0.000 0.451 55 G N 0.797 109.597 108.800 0.000 0.000 2.498 55 G HA2 -0.324 3.637 3.960 0.002 0.000 0.245 55 G HA3 -0.324 3.637 3.960 0.002 0.000 0.245 55 G C -0.332 174.540 174.900 -0.046 0.000 1.204 55 G CA 0.013 45.103 45.100 -0.016 0.000 0.933 55 G HN 0.276 nan 8.290 nan 0.000 0.574 56 D N 1.442 121.817 120.400 -0.043 0.000 2.402 56 D HA 0.353 4.994 4.640 0.002 0.000 0.235 56 D C 1.964 178.219 176.300 -0.075 0.000 1.226 56 D CA 0.465 54.428 54.000 -0.062 0.000 0.918 56 D CB 0.674 41.450 40.800 -0.040 0.000 1.043 56 D HN 1.123 nan 8.370 nan 0.000 0.506 57 V N 1.994 121.820 119.914 -0.147 0.000 3.241 57 V HA -0.117 4.004 4.120 0.002 0.000 0.269 57 V C 1.785 177.840 176.094 -0.065 0.000 1.151 57 V CA 1.422 63.630 62.300 -0.153 0.000 1.158 57 V CB -0.959 30.571 31.823 -0.488 0.000 0.764 57 V HN 0.487 nan 8.190 nan 0.000 0.508 58 S N -0.511 115.150 115.700 -0.065 0.000 2.522 58 S HA -0.082 4.390 4.470 0.002 0.000 0.227 58 S C 1.762 176.361 174.600 -0.002 0.000 0.986 58 S CA 0.578 58.766 58.200 -0.020 0.000 0.929 58 S CB -0.401 62.782 63.200 -0.028 0.000 0.769 58 S HN 0.639 nan 8.310 nan 0.000 0.529 59 Q N 1.223 121.020 119.800 -0.005 0.000 2.369 59 Q HA 0.184 4.525 4.340 0.002 0.000 0.206 59 Q C 1.755 177.764 176.000 0.015 0.000 0.963 59 Q CA 0.720 56.526 55.803 0.003 0.000 0.894 59 Q CB -0.991 27.747 28.738 0.001 0.000 0.965 59 Q HN 0.708 nan 8.270 nan 0.000 0.475 60 G N 1.515 110.332 108.800 0.028 0.000 2.596 60 G HA2 -0.449 3.513 3.960 0.002 0.000 0.295 60 G HA3 -0.449 3.513 3.960 0.002 0.000 0.295 60 G C 0.806 175.725 174.900 0.032 0.000 1.240 60 G CA 0.677 45.799 45.100 0.037 0.000 0.985 60 G HN 0.353 nan 8.290 nan 0.000 0.555 61 M N 1.169 120.782 119.600 0.022 0.000 2.195 61 M HA 0.092 4.574 4.480 0.002 0.000 0.260 61 M C 2.733 179.045 176.300 0.020 0.000 1.066 61 M CA 2.902 58.213 55.300 0.019 0.000 1.089 61 M CB -0.796 31.809 32.600 0.009 0.000 1.377 61 M HN 1.289 nan 8.290 nan 0.000 0.411 62 A N -0.423 122.407 122.820 0.017 0.000 2.015 62 A HA -0.068 4.253 4.320 0.002 0.000 0.219 62 A C 1.271 178.866 177.584 0.019 0.000 1.163 62 A CA 0.847 52.893 52.037 0.015 0.000 0.646 62 A CB -0.861 18.145 19.000 0.010 0.000 0.806 62 A HN 0.578 nan 8.150 nan 0.000 0.448 63 N N 1.428 120.142 118.700 0.023 0.000 2.399 63 N HA -0.021 4.721 4.740 0.002 0.000 0.259 63 N C 0.315 175.848 175.510 0.038 0.000 1.160 63 N CA 0.419 53.485 53.050 0.027 0.000 0.946 63 N CB 0.552 39.056 38.487 0.027 0.000 1.156 63 N HN 0.488 nan 8.380 nan 0.000 0.489 64 D N 3.934 124.356 120.400 0.036 0.000 2.144 64 D HA -0.204 4.437 4.640 0.002 0.000 0.199 64 D C 0.817 177.152 176.300 0.059 0.000 0.984 64 D CA 1.352 55.378 54.000 0.043 0.000 0.834 64 D CB 0.156 40.976 40.800 0.034 0.000 0.955 64 D HN 0.475 nan 8.370 nan 0.000 0.465 65 K N -0.358 120.078 120.400 0.060 0.000 2.057 65 K HA -0.053 4.269 4.320 0.002 0.000 0.206 65 K C 2.222 178.892 176.600 0.118 0.000 1.050 65 K CA 0.529 56.865 56.287 0.081 0.000 0.935 65 K CB -0.135 32.404 32.500 0.065 0.000 0.715 65 K HN 0.063 nan 8.250 nan 0.000 0.439 66 L N 1.428 122.712 121.223 0.100 0.000 2.093 66 L HA -0.110 4.232 4.340 0.002 0.000 0.208 66 L C 2.275 179.236 176.870 0.151 0.000 1.085 66 L CA 1.577 56.496 54.840 0.132 0.000 0.755 66 L CB -0.335 41.784 42.059 0.100 0.000 0.904 66 L HN 0.005 nan 8.230 nan 0.000 0.435 67 R N -0.788 119.774 120.500 0.102 0.000 2.081 67 R HA -0.103 4.238 4.340 0.002 0.000 0.235 67 R C 2.181 178.537 176.300 0.093 0.000 1.131 67 R CA 1.343 57.492 56.100 0.081 0.000 0.960 67 R CB -0.736 29.597 30.300 0.056 0.000 0.856 67 R HN 0.540 nan 8.270 nan 0.000 0.436 68 G N -0.778 108.084 108.800 0.105 0.000 2.422 68 G HA2 -0.338 3.624 3.960 0.002 0.000 0.218 68 G HA3 -0.338 3.624 3.960 0.002 0.000 0.218 68 G C 1.232 176.209 174.900 0.128 0.000 1.146 68 G CA 1.280 46.443 45.100 0.103 0.000 0.769 68 G HN 0.515 nan 8.290 nan 0.000 0.547 69 H N 0.884 120.003 119.070 0.081 0.000 2.326 69 H HA 0.010 4.567 4.556 0.001 0.000 0.301 69 H C 2.705 178.082 175.328 0.080 0.000 1.081 69 H CA 1.999 58.106 56.048 0.098 0.000 1.334 69 H CB -0.093 29.743 29.762 0.124 0.000 1.385 69 H HN 0.268 nan 8.280 nan 0.000 0.504 70 S N 0.040 115.762 115.700 0.037 0.000 2.368 70 S HA -0.114 4.357 4.470 0.002 0.000 0.225 70 S C 2.271 176.839 174.600 -0.054 0.000 1.030 70 S CA 1.385 59.559 58.200 -0.043 0.000 0.999 70 S CB -0.225 62.995 63.200 0.033 0.000 0.844 70 S HN 0.407 nan 8.310 nan 0.000 0.459 71 I N 1.354 121.935 120.570 0.018 0.000 2.252 71 I HA -0.173 3.998 4.170 0.002 0.000 0.245 71 I C 2.462 178.677 176.117 0.164 0.000 1.102 71 I CA 1.155 62.506 61.300 0.085 0.000 1.385 71 I CB -0.755 37.326 38.000 0.134 0.000 1.064 71 I HN 0.269 nan 8.210 nan 0.000 0.414 72 T N 1.348 115.962 114.554 0.100 0.000 2.788 72 T HA -0.184 4.167 4.350 0.002 0.000 0.268 72 T C 1.954 176.666 174.700 0.020 0.000 1.044 72 T CA 1.167 63.337 62.100 0.116 0.000 1.139 72 T CB -0.341 68.555 68.868 0.046 0.000 0.867 72 T HN 0.328 nan 8.240 nan 0.000 0.454 73 L N 0.409 121.542 121.223 -0.151 0.000 2.083 73 L HA -0.086 4.255 4.340 0.002 0.000 0.209 73 L C 2.196 178.975 176.870 -0.152 0.000 1.083 73 L CA 1.302 56.014 54.840 -0.213 0.000 0.752 73 L CB -0.324 41.562 42.059 -0.289 0.000 0.899 73 L HN 0.188 nan 8.230 nan 0.000 0.433 74 M N -1.424 118.132 119.600 -0.073 0.000 2.374 74 M HA -0.176 4.305 4.480 0.002 0.000 0.264 74 M C 1.957 178.204 176.300 -0.090 0.000 1.067 74 M CA 1.491 56.779 55.300 -0.019 0.000 1.103 74 M CB -1.036 31.532 32.600 -0.053 0.000 1.402 74 M HN 0.307 nan 8.290 nan 0.000 0.444 75 Y N 0.015 120.309 120.300 -0.009 0.000 2.475 75 Y HA 0.087 4.639 4.550 0.003 0.000 0.289 75 Y C 2.453 178.257 175.900 -0.159 0.000 1.121 75 Y CA 0.923 59.017 58.100 -0.011 0.000 1.257 75 Y CB -0.559 37.911 38.460 0.017 0.000 1.026 75 Y HN 0.239 nan 8.280 nan 0.000 0.555 76 A N -0.159 122.517 122.820 -0.240 0.000 1.929 76 A HA -0.084 4.238 4.320 0.002 0.000 0.216 76 A C 2.104 179.108 177.584 -0.966 0.000 1.176 76 A CA 1.159 52.753 52.037 -0.738 0.000 0.628 76 A CB -0.821 17.452 19.000 -1.211 0.000 0.816 76 A HN 0.439 nan 8.150 nan 0.000 0.444 77 L N -1.024 119.806 121.223 -0.655 0.000 2.093 77 L HA -0.190 4.152 4.340 0.002 0.000 0.208 77 L C 2.808 179.248 176.870 -0.717 0.000 1.085 77 L CA 1.559 56.018 54.840 -0.636 0.000 0.755 77 L CB -0.468 41.290 42.059 -0.501 0.000 0.904 77 L HN 0.474 nan 8.230 nan 0.000 0.435 78 Q N 0.764 120.268 119.800 -0.494 0.000 2.096 78 Q HA -0.244 4.097 4.340 0.002 0.000 0.204 78 Q C 2.009 177.912 176.000 -0.161 0.000 0.982 78 Q CA 1.875 57.523 55.803 -0.259 0.000 0.850 78 Q CB -0.267 28.525 28.738 0.091 0.000 0.901 78 Q HN 0.322 nan 8.270 nan 0.000 0.422 79 N N -0.613 118.012 118.700 -0.125 0.000 2.043 79 N HA -0.156 4.585 4.740 0.002 0.000 0.193 79 N C 1.381 176.938 175.510 0.079 0.000 1.037 79 N CA 1.526 54.577 53.050 0.001 0.000 0.851 79 N CB -0.346 38.166 38.487 0.042 0.000 1.027 79 N HN 0.247 nan 8.380 nan 0.000 0.422 80 F N 1.430 121.327 119.950 -0.087 0.000 2.095 80 F HA -0.105 4.422 4.527 0.001 0.000 0.298 80 F C 2.393 178.078 175.800 -0.192 0.000 1.104 80 F CA 0.381 58.308 58.000 -0.122 0.000 1.232 80 F CB -1.000 37.905 39.000 -0.159 0.000 0.987 80 F HN 0.035 nan 8.300 nan 0.000 0.475 81 I N 0.271 120.773 120.570 -0.113 0.000 2.208 81 I HA -0.267 3.904 4.170 0.002 0.000 0.245 81 I C 1.923 177.990 176.117 -0.083 0.000 1.097 81 I CA 1.530 62.705 61.300 -0.209 0.000 1.363 81 I CB -1.271 36.464 38.000 -0.443 0.000 1.051 81 I HN 0.111 nan 8.210 nan 0.000 0.413 82 D N 0.384 120.764 120.400 -0.033 0.000 2.264 82 D HA -0.131 4.510 4.640 0.002 0.000 0.208 82 D C 1.909 178.223 176.300 0.023 0.000 0.966 82 D CA 0.764 54.775 54.000 0.018 0.000 0.864 82 D CB -0.036 40.794 40.800 0.049 0.000 0.933 82 D HN 0.382 nan 8.370 nan 0.000 0.499 83 Q N -0.086 119.733 119.800 0.032 0.000 2.319 83 Q HA 0.168 4.509 4.340 0.002 0.000 0.202 83 Q C 2.263 178.256 176.000 -0.012 0.000 0.896 83 Q CA -0.157 55.663 55.803 0.030 0.000 0.942 83 Q CB 0.253 29.032 28.738 0.068 0.000 1.083 83 Q HN 0.369 nan 8.270 nan 0.000 0.510 84 L N 0.741 121.940 121.223 -0.040 0.000 2.089 84 L HA -0.228 4.114 4.340 0.002 0.000 0.213 84 L C 1.200 178.029 176.870 -0.067 0.000 1.079 84 L CA 1.331 56.125 54.840 -0.077 0.000 0.758 84 L CB -0.240 41.760 42.059 -0.098 0.000 0.891 84 L HN 0.133 nan 8.230 nan 0.000 0.433 85 D N -0.670 119.705 120.400 -0.041 0.000 2.349 85 D HA -0.035 4.606 4.640 0.002 0.000 0.224 85 D C 0.551 176.836 176.300 -0.026 0.000 1.029 85 D CA 0.537 54.517 54.000 -0.034 0.000 0.879 85 D CB -0.059 40.730 40.800 -0.019 0.000 0.906 85 D HN 0.174 nan 8.370 nan 0.000 0.528 86 N N 0.425 119.113 118.700 -0.020 0.000 2.716 86 N HA 0.137 4.878 4.740 0.002 0.000 0.253 86 N C -2.216 173.290 175.510 -0.005 0.000 1.170 86 N CA -1.725 51.324 53.050 -0.002 0.000 0.807 86 N CB 1.927 40.423 38.487 0.016 0.000 1.183 86 N HN -0.280 nan 8.380 nan 0.000 0.524 87 P HA -0.120 nan 4.420 nan 0.000 0.217 87 P C 0.658 177.997 177.300 0.065 0.000 1.148 87 P CA 1.137 64.195 63.100 -0.071 0.000 0.834 87 P CB 0.490 32.039 31.700 -0.252 0.000 0.783 88 D N -0.776 119.713 120.400 0.147 0.000 2.117 88 D HA -0.147 4.494 4.640 0.002 0.000 0.197 88 D C 1.443 177.792 176.300 0.081 0.000 0.987 88 D CA 1.177 55.269 54.000 0.154 0.000 0.829 88 D CB -0.554 40.312 40.800 0.109 0.000 0.961 88 D HN 0.207 nan 8.370 nan 0.000 0.460 89 D N 0.346 120.780 120.400 0.056 0.000 2.123 89 D HA -0.086 4.556 4.640 0.002 0.000 0.200 89 D C 2.221 178.554 176.300 0.054 0.000 0.976 89 D CA 0.143 54.172 54.000 0.049 0.000 0.831 89 D CB -0.287 40.539 40.800 0.044 0.000 0.974 89 D HN 0.116 nan 8.370 nan 0.000 0.469 90 L N 0.844 122.087 121.223 0.032 0.000 2.046 90 L HA -0.146 4.196 4.340 0.002 0.000 0.208 90 L C 2.196 179.063 176.870 -0.006 0.000 1.077 90 L CA 1.346 56.190 54.840 0.007 0.000 0.747 90 L CB -0.481 41.539 42.059 -0.066 0.000 0.896 90 L HN -0.144 nan 8.230 nan 0.000 0.432 91 V N -0.200 119.719 119.914 0.009 0.000 2.343 91 V HA -0.356 3.765 4.120 0.002 0.000 0.247 91 V C 2.852 178.962 176.094 0.027 0.000 1.051 91 V CA 1.773 64.084 62.300 0.018 0.000 1.036 91 V CB -1.014 30.865 31.823 0.093 0.000 0.654 91 V HN 0.873 nan 8.190 nan 0.000 0.451 92 C N 0.320 119.644 119.300 0.039 0.000 2.446 92 C HA 0.007 4.468 4.460 0.002 0.000 0.279 92 C C 2.575 177.588 174.990 0.038 0.000 1.366 92 C CA 0.586 59.621 59.018 0.027 0.000 1.763 92 C CB -1.494 26.257 27.740 0.019 0.000 1.929 92 C HN 0.486 nan 8.230 nan 0.000 0.509 93 V N -0.020 119.950 119.914 0.092 0.000 2.535 93 V HA 0.018 4.139 4.120 0.002 0.000 0.246 93 V C 2.418 178.696 176.094 0.307 0.000 1.045 93 V CA 1.735 64.136 62.300 0.170 0.000 1.058 93 V CB -1.313 30.696 31.823 0.310 0.000 0.689 93 V HN 0.386 nan 8.190 nan 0.000 0.461 94 V N 1.053 121.097 119.914 0.216 0.000 2.343 94 V HA -0.216 3.906 4.120 0.002 0.000 0.247 94 V C 2.809 178.972 176.094 0.116 0.000 1.051 94 V CA 2.513 64.891 62.300 0.131 0.000 1.036 94 V CB -0.747 30.976 31.823 -0.167 0.000 0.654 94 V HN 0.615 nan 8.190 nan 0.000 0.451 95 E N -0.237 119.990 120.200 0.046 0.000 2.150 95 E HA -0.223 4.128 4.350 0.002 0.000 0.193 95 E C 2.281 178.893 176.600 0.022 0.000 0.985 95 E CA 0.808 57.220 56.400 0.019 0.000 0.814 95 E CB -0.152 29.547 29.700 -0.001 0.000 0.752 95 E HN 0.372 nan 8.360 nan 0.000 0.466 96 K N 0.930 121.321 120.400 -0.014 0.000 2.026 96 K HA -0.142 4.179 4.320 0.002 0.000 0.208 96 K C 1.792 178.333 176.600 -0.099 0.000 1.048 96 K CA 1.284 57.495 56.287 -0.125 0.000 0.929 96 K CB -0.233 32.096 32.500 -0.285 0.000 0.713 96 K HN 0.070 nan 8.250 nan 0.000 0.439 97 F N 1.021 121.071 119.950 0.166 0.000 2.407 97 F HA 0.015 4.544 4.527 0.004 0.000 0.299 97 F C 2.396 178.355 175.800 0.265 0.000 1.097 97 F CA 0.801 58.946 58.000 0.242 0.000 1.422 97 F CB -0.636 38.569 39.000 0.342 0.000 1.067 97 F HN 0.115 nan 8.300 nan 0.000 0.539 98 A N -0.149 122.832 122.820 0.268 0.000 1.898 98 A HA -0.108 4.213 4.320 0.002 0.000 0.216 98 A C 2.376 180.045 177.584 0.142 0.000 1.181 98 A CA 1.746 53.856 52.037 0.122 0.000 0.620 98 A CB -1.154 17.845 19.000 -0.002 0.000 0.819 98 A HN 0.151 nan 8.150 nan 0.000 0.442 99 V N 0.845 120.819 119.914 0.099 0.000 2.407 99 V HA -0.321 3.800 4.120 0.002 0.000 0.248 99 V C 2.114 178.250 176.094 0.071 0.000 1.055 99 V CA 2.307 64.642 62.300 0.059 0.000 1.049 99 V CB -1.236 30.599 31.823 0.019 0.000 0.662 99 V HN 0.656 nan 8.190 nan 0.000 0.455 100 N N -0.782 117.984 118.700 0.109 0.000 2.205 100 N HA -0.186 4.555 4.740 0.002 0.000 0.186 100 N C 1.697 177.156 175.510 -0.085 0.000 1.015 100 N CA 1.410 54.481 53.050 0.035 0.000 0.862 100 N CB -0.148 38.400 38.487 0.100 0.000 0.986 100 N HN 0.636 nan 8.380 nan 0.000 0.429 101 H N -0.435 118.696 119.070 0.103 0.000 2.486 101 H HA 0.224 4.781 4.556 0.002 0.000 0.287 101 H C 1.769 177.105 175.328 0.013 0.000 1.010 101 H CA 0.307 56.400 56.048 0.075 0.000 1.324 101 H CB 0.253 30.102 29.762 0.144 0.000 1.446 101 H HN 0.115 nan 8.280 nan 0.000 0.537 102 I N 0.722 121.359 120.570 0.111 0.000 2.286 102 I HA -0.252 3.920 4.170 0.002 0.000 0.248 102 I C 2.267 178.397 176.117 0.022 0.000 1.115 102 I CA 1.744 63.074 61.300 0.049 0.000 1.392 102 I CB -0.298 37.721 38.000 0.032 0.000 1.065 102 I HN 0.426 nan 8.210 nan 0.000 0.418 103 T N -1.551 113.010 114.554 0.012 0.000 2.881 103 T HA -0.159 4.193 4.350 0.002 0.000 0.270 103 T C 1.808 176.499 174.700 -0.016 0.000 1.068 103 T CA 0.924 63.022 62.100 -0.003 0.000 1.131 103 T CB -0.260 68.604 68.868 -0.008 0.000 0.871 103 T HN 0.149 nan 8.240 nan 0.000 0.479 104 R N 0.651 121.128 120.500 -0.038 0.000 2.334 104 R HA 0.277 4.618 4.340 0.002 0.000 0.220 104 R C 0.115 176.369 176.300 -0.077 0.000 0.917 104 R CA -0.104 55.953 56.100 -0.073 0.000 1.073 104 R CB 0.014 30.223 30.300 -0.152 0.000 1.056 104 R HN 0.132 nan 8.270 nan 0.000 0.506 105 K N 0.048 120.430 120.400 -0.031 0.000 3.117 105 K HA -0.162 4.160 4.320 0.002 0.000 0.269 105 K C -0.698 175.871 176.600 -0.053 0.000 1.098 105 K CA 0.582 56.862 56.287 -0.011 0.000 0.785 105 K CB -1.873 30.647 32.500 0.033 0.000 1.242 105 K HN 0.142 nan 8.250 nan 0.000 0.491 106 I N 1.641 122.178 120.570 -0.056 0.000 2.312 106 I HA 0.074 4.245 4.170 0.002 0.000 0.291 106 I C 1.489 177.634 176.117 0.045 0.000 1.031 106 I CA -0.369 60.904 61.300 -0.046 0.000 1.293 106 I CB 0.920 38.954 38.000 0.058 0.000 1.403 106 I HN 0.228 nan 8.210 nan 0.000 0.484 107 S N 5.048 120.780 115.700 0.052 0.000 2.624 107 S HA 0.446 4.918 4.470 0.002 0.000 0.263 107 S C 1.331 175.982 174.600 0.084 0.000 1.287 107 S CA -0.043 58.193 58.200 0.060 0.000 0.990 107 S CB 1.460 64.698 63.200 0.063 0.000 0.950 107 S HN 0.676 nan 8.310 nan 0.000 0.561 108 A N 1.284 124.135 122.820 0.053 0.000 1.933 108 A HA 0.144 4.466 4.320 0.002 0.000 0.218 108 A C 2.378 180.030 177.584 0.113 0.000 1.175 108 A CA 1.791 53.863 52.037 0.057 0.000 0.628 108 A CB -1.687 17.322 19.000 0.015 0.000 0.814 108 A HN 1.323 nan 8.150 nan 0.000 0.444 109 A N -0.054 122.821 122.820 0.091 0.000 1.902 109 A HA -0.163 4.158 4.320 0.002 0.000 0.217 109 A C 1.913 179.565 177.584 0.114 0.000 1.181 109 A CA 1.601 53.693 52.037 0.092 0.000 0.623 109 A CB -0.507 18.537 19.000 0.073 0.000 0.818 109 A HN 0.643 nan 8.150 nan 0.000 0.443 110 E N -1.491 118.785 120.200 0.127 0.000 2.106 110 E HA -0.141 4.210 4.350 0.002 0.000 0.192 110 E C 1.734 178.418 176.600 0.139 0.000 0.984 110 E CA 1.075 57.555 56.400 0.133 0.000 0.806 110 E CB -0.262 29.515 29.700 0.130 0.000 0.750 110 E HN 0.685 nan 8.360 nan 0.000 0.458 111 F N 1.368 121.328 119.950 0.015 0.000 2.216 111 F HA -0.068 4.461 4.527 0.004 0.000 0.300 111 F C 2.170 177.975 175.800 0.008 0.000 1.085 111 F CA 1.525 59.520 58.000 -0.009 0.000 1.326 111 F CB -0.217 38.748 39.000 -0.057 0.000 1.027 111 F HN -0.033 nan 8.300 nan 0.000 0.497 112 G N -0.163 108.747 108.800 0.183 0.000 2.559 112 G HA2 -0.223 3.738 3.960 0.002 0.000 0.216 112 G HA3 -0.223 3.738 3.960 0.002 0.000 0.216 112 G C 1.583 176.497 174.900 0.024 0.000 1.126 112 G CA 0.332 45.495 45.100 0.106 0.000 0.778 112 G HN 0.329 nan 8.290 nan 0.000 0.543 113 K N -0.470 119.934 120.400 0.007 0.000 2.442 113 K HA 0.035 4.356 4.320 0.002 0.000 0.198 113 K C 1.937 178.505 176.600 -0.053 0.000 1.042 113 K CA 0.185 56.472 56.287 -0.000 0.000 0.958 113 K CB -0.025 32.496 32.500 0.036 0.000 0.766 113 K HN 0.327 nan 8.250 nan 0.000 0.474 114 I N 1.807 122.301 120.570 -0.127 0.000 2.830 114 I HA -0.178 3.993 4.170 0.002 0.000 0.263 114 I C 1.305 177.363 176.117 -0.098 0.000 1.230 114 I CA 0.950 62.150 61.300 -0.166 0.000 1.480 114 I CB -0.198 37.617 38.000 -0.308 0.000 1.095 114 I HN 0.127 nan 8.210 nan 0.000 0.455 115 N N 0.836 119.510 118.700 -0.043 0.000 2.166 115 N HA -0.123 4.618 4.740 0.002 0.000 0.186 115 N C 1.890 177.392 175.510 -0.012 0.000 1.019 115 N CA 1.421 54.471 53.050 0.000 0.000 0.856 115 N CB -0.638 37.870 38.487 0.037 0.000 0.993 115 N HN 0.525 nan 8.380 nan 0.000 0.426 116 G N 1.911 110.700 108.800 -0.020 0.000 2.433 116 G HA2 -0.162 3.799 3.960 0.002 0.000 0.216 116 G HA3 -0.162 3.799 3.960 0.002 0.000 0.216 116 G C -0.735 174.138 174.900 -0.045 0.000 1.186 116 G CA 0.534 45.622 45.100 -0.020 0.000 0.779 116 G HN 0.336 nan 8.290 nan 0.000 0.543 117 P HA -0.033 nan 4.420 nan 0.000 0.215 117 P C 1.929 179.158 177.300 -0.120 0.000 1.153 117 P CA 0.727 63.764 63.100 -0.105 0.000 0.853 117 P CB -0.041 31.573 31.700 -0.144 0.000 0.788 118 I N -0.487 120.005 120.570 -0.130 0.000 2.226 118 I HA -0.263 3.908 4.170 0.002 0.000 0.245 118 I C 2.458 178.492 176.117 -0.138 0.000 1.100 118 I CA 1.494 62.683 61.300 -0.186 0.000 1.374 118 I CB -0.449 37.437 38.000 -0.190 0.000 1.057 118 I HN -0.048 nan 8.210 nan 0.000 0.413 119 K N 1.445 121.810 120.400 -0.057 0.000 2.057 119 K HA -0.208 4.114 4.320 0.002 0.000 0.207 119 K C 2.103 178.694 176.600 -0.015 0.000 1.049 119 K CA 1.493 57.776 56.287 -0.007 0.000 0.931 119 K CB 0.065 32.578 32.500 0.022 0.000 0.714 119 K HN 0.216 nan 8.250 nan 0.000 0.440 120 K N 0.049 120.427 120.400 -0.036 0.000 2.057 120 K HA -0.076 4.245 4.320 0.002 0.000 0.206 120 K C 2.018 178.589 176.600 -0.047 0.000 1.050 120 K CA 1.255 57.521 56.287 -0.035 0.000 0.935 120 K CB 0.016 32.490 32.500 -0.042 0.000 0.715 120 K HN -0.013 nan 8.250 nan 0.000 0.439 121 V N 1.986 121.851 119.914 -0.081 0.000 2.343 121 V HA -0.224 3.897 4.120 0.002 0.000 0.247 121 V C 2.225 178.280 176.094 -0.066 0.000 1.051 121 V CA 1.502 63.745 62.300 -0.095 0.000 1.036 121 V CB -0.386 31.348 31.823 -0.150 0.000 0.654 121 V HN 0.263 nan 8.190 nan 0.000 0.451 122 L N 0.107 121.291 121.223 -0.065 0.000 2.046 122 L HA -0.165 4.177 4.340 0.002 0.000 0.208 122 L C 2.702 179.641 176.870 0.114 0.000 1.077 122 L CA 1.648 56.509 54.840 0.034 0.000 0.747 122 L CB -0.745 41.332 42.059 0.031 0.000 0.896 122 L HN 0.359 nan 8.230 nan 0.000 0.432 123 A N -0.110 122.743 122.820 0.054 0.000 1.972 123 A HA -0.206 4.115 4.320 0.002 0.000 0.219 123 A C 2.472 180.053 177.584 -0.005 0.000 1.169 123 A CA 1.779 53.836 52.037 0.033 0.000 0.635 123 A CB -0.648 18.366 19.000 0.022 0.000 0.810 123 A HN 0.541 nan 8.150 nan 0.000 0.446 124 S N -0.911 114.782 115.700 -0.013 0.000 2.474 124 S HA -0.046 4.425 4.470 0.002 0.000 0.235 124 S C 1.254 175.828 174.600 -0.044 0.000 0.997 124 S CA 1.169 59.349 58.200 -0.032 0.000 0.949 124 S CB -0.049 63.128 63.200 -0.039 0.000 0.766 124 S HN 0.390 nan 8.310 nan 0.000 0.517 125 K N 1.219 121.602 120.400 -0.027 0.000 2.414 125 K HA 0.300 4.621 4.320 0.002 0.000 0.204 125 K C -0.253 176.174 176.600 -0.288 0.000 1.026 125 K CA 0.002 56.242 56.287 -0.079 0.000 1.108 125 K CB -0.538 32.009 32.500 0.079 0.000 0.855 125 K HN 0.572 nan 8.250 nan 0.000 0.517 126 N N 0.107 118.681 118.700 -0.209 0.000 2.776 126 N HA -0.181 4.560 4.740 0.002 0.000 0.250 126 N C -1.132 174.149 175.510 -0.381 0.000 1.112 126 N CA 0.210 53.100 53.050 -0.267 0.000 0.733 126 N CB -1.495 36.816 38.487 -0.293 0.000 1.097 126 N HN 0.064 nan 8.380 nan 0.000 0.558 127 F N 1.216 121.100 119.950 -0.109 0.000 2.371 127 F HA 0.509 5.037 4.527 0.001 0.000 0.363 127 F C 1.622 177.466 175.800 0.075 0.000 1.122 127 F CA -0.305 57.598 58.000 -0.160 0.000 1.129 127 F CB 0.875 39.681 39.000 -0.323 0.000 1.173 127 F HN 0.046 nan 8.300 nan 0.000 0.489 128 G N 2.090 111.106 108.800 0.361 0.000 2.489 128 G HA2 0.008 3.969 3.960 0.002 0.000 0.271 128 G HA3 0.008 3.969 3.960 0.002 0.000 0.271 128 G C 0.704 175.779 174.900 0.291 0.000 1.427 128 G CA -0.385 44.880 45.100 0.276 0.000 1.057 128 G HN 0.526 nan 8.290 nan 0.000 0.532 129 D N -0.641 119.864 120.400 0.176 0.000 2.158 129 D HA -0.136 4.505 4.640 0.002 0.000 0.197 129 D C 2.073 178.443 176.300 0.117 0.000 0.995 129 D CA 1.108 55.187 54.000 0.131 0.000 0.846 129 D CB -0.044 40.804 40.800 0.079 0.000 0.941 129 D HN 0.513 nan 8.370 nan 0.000 0.456 130 K N -0.067 120.381 120.400 0.080 0.000 2.063 130 K HA -0.202 4.120 4.320 0.002 0.000 0.208 130 K C 2.084 178.631 176.600 -0.088 0.000 1.048 130 K CA 1.165 57.416 56.287 -0.059 0.000 0.928 130 K CB -0.167 32.220 32.500 -0.189 0.000 0.713 130 K HN 0.163 nan 8.250 nan 0.000 0.442 131 Y N 0.180 120.576 120.300 0.160 0.000 2.263 131 Y HA -0.077 4.474 4.550 0.000 0.000 0.292 131 Y C 2.397 178.463 175.900 0.277 0.000 1.130 131 Y CA 1.098 59.326 58.100 0.214 0.000 1.179 131 Y CB -0.393 38.223 38.460 0.260 0.000 0.998 131 Y HN 0.191 nan 8.280 nan 0.000 0.532 132 A N 0.381 123.407 122.820 0.344 0.000 1.933 132 A HA -0.227 4.094 4.320 0.002 0.000 0.218 132 A C 1.929 179.641 177.584 0.214 0.000 1.175 132 A CA 1.974 54.169 52.037 0.263 0.000 0.628 132 A CB -0.944 18.156 19.000 0.167 0.000 0.814 132 A HN 0.612 nan 8.150 nan 0.000 0.444 133 N N 0.013 118.795 118.700 0.137 0.000 2.188 133 N HA -0.066 4.675 4.740 0.002 0.000 0.184 133 N C 1.978 177.519 175.510 0.052 0.000 1.018 133 N CA 0.896 53.991 53.050 0.074 0.000 0.858 133 N CB -0.229 38.275 38.487 0.027 0.000 0.989 133 N HN 0.505 nan 8.380 nan 0.000 0.426 134 A N 0.610 123.452 122.820 0.038 0.000 1.877 134 A HA -0.142 4.179 4.320 0.002 0.000 0.216 134 A C 1.655 179.181 177.584 -0.097 0.000 1.186 134 A CA 1.090 53.086 52.037 -0.067 0.000 0.620 134 A CB -0.998 17.928 19.000 -0.124 0.000 0.822 134 A HN 0.426 nan 8.150 nan 0.000 0.443 135 W N -0.326 120.984 121.300 0.017 0.000 2.402 135 W HA 0.032 4.695 4.660 0.004 0.000 0.286 135 W C 2.683 179.208 176.519 0.009 0.000 1.221 135 W CA 1.279 58.633 57.345 0.016 0.000 1.257 135 W CB -0.105 29.375 29.460 0.033 0.000 1.120 135 W HN 0.392 nan 8.180 nan 0.000 0.551 136 A N 0.274 123.214 122.820 0.200 0.000 1.969 136 A HA -0.185 4.137 4.320 0.002 0.000 0.218 136 A C 1.876 179.495 177.584 0.058 0.000 1.169 136 A CA 1.542 53.654 52.037 0.124 0.000 0.635 136 A CB -0.502 18.554 19.000 0.092 0.000 0.810 136 A HN 0.300 nan 8.150 nan 0.000 0.445 137 K N -0.963 119.441 120.400 0.006 0.000 2.148 137 K HA -0.040 4.281 4.320 0.002 0.000 0.204 137 K C 1.830 178.382 176.600 -0.080 0.000 1.050 137 K CA 1.136 57.395 56.287 -0.047 0.000 0.942 137 K CB -0.250 32.201 32.500 -0.081 0.000 0.724 137 K HN 0.397 nan 8.250 nan 0.000 0.446 138 L N 0.801 121.963 121.223 -0.101 0.000 2.072 138 L HA -0.100 4.241 4.340 0.002 0.000 0.205 138 L C 1.938 178.773 176.870 -0.058 0.000 1.079 138 L CA 1.367 56.118 54.840 -0.148 0.000 0.752 138 L CB -0.207 41.706 42.059 -0.242 0.000 0.906 138 L HN -0.138 nan 8.230 nan 0.000 0.436 139 V N 0.242 120.202 119.914 0.077 0.000 2.490 139 V HA -0.273 3.848 4.120 0.002 0.000 0.250 139 V C 2.776 178.925 176.094 0.092 0.000 1.061 139 V CA 1.483 63.889 62.300 0.178 0.000 1.064 139 V CB -1.335 30.625 31.823 0.227 0.000 0.670 139 V HN 0.593 nan 8.190 nan 0.000 0.461 140 A N -0.278 122.559 122.820 0.027 0.000 2.019 140 A HA -0.126 4.195 4.320 0.002 0.000 0.219 140 A C 2.341 179.882 177.584 -0.071 0.000 1.164 140 A CA 1.780 53.811 52.037 -0.011 0.000 0.644 140 A CB -0.490 18.500 19.000 -0.018 0.000 0.805 140 A HN 0.376 nan 8.150 nan 0.000 0.449 141 V N -0.509 119.335 119.914 -0.117 0.000 2.427 141 V HA -0.196 3.925 4.120 0.002 0.000 0.248 141 V C 2.510 178.484 176.094 -0.199 0.000 1.051 141 V CA 1.892 64.091 62.300 -0.168 0.000 1.048 141 V CB -0.664 31.018 31.823 -0.235 0.000 0.666 141 V HN 0.383 nan 8.190 nan 0.000 0.456 142 V N -0.391 119.381 119.914 -0.236 0.000 2.453 142 V HA -0.266 3.855 4.120 0.002 0.000 0.247 142 V C 2.411 178.288 176.094 -0.361 0.000 1.048 142 V CA 1.734 63.828 62.300 -0.344 0.000 1.049 142 V CB -0.750 30.782 31.823 -0.484 0.000 0.672 142 V HN 0.561 nan 8.190 nan 0.000 0.457 143 Q N 0.090 119.745 119.800 -0.243 0.000 2.226 143 Q HA -0.126 4.216 4.340 0.002 0.000 0.204 143 Q C 2.307 178.237 176.000 -0.116 0.000 0.975 143 Q CA 1.518 57.226 55.803 -0.159 0.000 0.866 143 Q CB -0.371 28.350 28.738 -0.029 0.000 0.915 143 Q HN 0.677 nan 8.270 nan 0.000 0.440 144 A N 0.557 123.312 122.820 -0.107 0.000 2.121 144 A HA 0.045 4.367 4.320 0.002 0.000 0.218 144 A C 1.986 179.524 177.584 -0.077 0.000 1.154 144 A CA 1.271 53.262 52.037 -0.076 0.000 0.679 144 A CB -0.205 18.754 19.000 -0.069 0.000 0.795 144 A HN 0.344 nan 8.150 nan 0.000 0.458 145 A N -1.164 121.590 122.820 -0.110 0.000 2.308 145 A HA 0.565 4.887 4.320 0.002 0.000 0.217 145 A C 0.800 178.330 177.584 -0.090 0.000 1.216 145 A CA -0.130 51.852 52.037 -0.091 0.000 0.864 145 A CB -0.054 18.887 19.000 -0.099 0.000 0.902 145 A HN 0.392 nan 8.150 nan 0.000 0.499 146 L N 0.000 121.157 121.223 -0.110 0.000 2.949 146 L HA 0.000 4.341 4.340 0.002 0.000 0.249 146 L CA 0.000 54.789 54.840 -0.085 0.000 0.813 146 L CB 0.000 41.980 42.059 -0.131 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502