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 2b5g_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKFVIRPATA ADCSDILRLI KELAKYXXXX EQVILTEKDL LEDGFGEHPF DATA SEQUENCE YHCLVAEVPK EHWTPEGHSI VGFAXYYFTY DPWIGKLLYL EDFFVXSDYR DATA SEQUENCE GFGIGSEILK NLSQVAXRCR CSSXHFLVAE WNEPSINFYK RRGASDLSSE DATA SEQUENCE EGWRLFKIDK EYLLKXAT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.530 177.584 -0.090 0.000 1.274 2 A CA 0.000 51.632 52.037 -0.676 0.000 0.836 2 A CB 0.000 18.335 19.000 -1.109 0.000 0.831 3 K N 0.910 121.310 120.400 -0.001 0.000 2.326 3 K HA 0.555 4.892 4.320 0.028 0.000 0.275 3 K C -0.477 176.235 176.600 0.185 0.000 1.018 3 K CA 0.073 56.380 56.287 0.033 0.000 0.962 3 K CB 0.284 32.801 32.500 0.029 0.000 0.953 3 K HN 0.709 nan 8.250 nan 0.000 0.475 4 F N 0.883 120.878 119.950 0.075 0.000 2.662 4 F HA 0.574 5.116 4.527 0.025 0.000 0.312 4 F C -1.425 174.428 175.800 0.088 0.000 1.113 4 F CA -1.267 56.795 58.000 0.103 0.000 0.951 4 F CB 0.921 39.998 39.000 0.128 0.000 1.344 4 F HN 0.190 nan 8.300 nan 0.000 0.462 5 V N 0.424 120.486 119.914 0.247 0.000 2.876 5 V HA 0.718 4.855 4.120 0.028 0.000 0.312 5 V C -1.116 175.160 176.094 0.302 0.000 1.085 5 V CA -0.869 61.518 62.300 0.145 0.000 0.945 5 V CB 1.855 33.730 31.823 0.087 0.000 1.017 5 V HN 0.813 nan 8.190 nan 0.000 0.428 6 I N 3.858 124.579 120.570 0.252 0.000 2.377 6 I HA 0.756 4.942 4.170 0.028 0.000 0.293 6 I C 0.200 176.416 176.117 0.165 0.000 0.987 6 I CA -0.178 61.263 61.300 0.235 0.000 1.185 6 I CB 1.426 39.564 38.000 0.230 0.000 1.341 6 I HN 1.083 nan 8.210 nan 0.000 0.455 7 R N 5.231 125.832 120.500 0.167 0.000 2.734 7 R HA 0.722 5.078 4.340 0.028 0.000 0.271 7 R C -3.249 173.156 176.300 0.175 0.000 1.021 7 R CA -1.745 54.445 56.100 0.149 0.000 0.893 7 R CB 1.155 31.533 30.300 0.129 0.000 1.244 7 R HN 0.122 nan 8.270 nan 0.000 0.464 8 P HA 0.130 nan 4.420 nan 0.000 0.272 8 P C -0.767 176.663 177.300 0.218 0.000 1.223 8 P CA -0.160 63.069 63.100 0.214 0.000 0.784 8 P CB 0.929 32.748 31.700 0.199 0.000 0.923 9 A N 1.997 124.980 122.820 0.270 0.000 2.371 9 A HA 0.550 4.887 4.320 0.028 0.000 0.257 9 A C 0.540 178.320 177.584 0.327 0.000 1.089 9 A CA 0.231 52.435 52.037 0.280 0.000 0.794 9 A CB -0.346 18.872 19.000 0.363 0.000 1.029 9 A HN 0.614 nan 8.150 nan 0.000 0.488 10 T N -2.172 112.450 114.554 0.113 0.000 2.905 10 T HA 0.625 4.991 4.350 0.028 0.000 0.283 10 T C 1.176 175.406 174.700 -0.785 0.000 1.031 10 T CA -0.026 61.988 62.100 -0.144 0.000 1.002 10 T CB 1.220 70.028 68.868 -0.101 0.000 1.200 10 T HN 1.294 nan 8.240 nan 0.000 0.560 11 A N 0.391 122.435 122.820 -1.294 0.000 1.978 11 A HA 0.165 4.501 4.320 0.028 0.000 0.220 11 A C 2.506 179.788 177.584 -0.503 0.000 1.170 11 A CA 1.996 53.287 52.037 -1.243 0.000 0.636 11 A CB -1.571 16.983 19.000 -0.743 0.000 0.810 11 A HN 1.332 nan 8.150 nan 0.000 0.448 12 A N -0.494 122.134 122.820 -0.320 0.000 2.125 12 A HA -0.104 4.233 4.320 0.028 0.000 0.219 12 A C 1.368 178.875 177.584 -0.128 0.000 1.156 12 A CA 1.521 53.457 52.037 -0.169 0.000 0.671 12 A CB -0.325 18.610 19.000 -0.109 0.000 0.794 12 A HN 0.470 nan 8.150 nan 0.000 0.459 13 D N -1.135 119.185 120.400 -0.132 0.000 2.339 13 D HA 0.036 4.693 4.640 0.028 0.000 0.217 13 D C 1.470 177.739 176.300 -0.053 0.000 1.050 13 D CA 0.202 54.162 54.000 -0.066 0.000 0.856 13 D CB -0.315 40.483 40.800 -0.003 0.000 0.922 13 D HN 0.424 nan 8.370 nan 0.000 0.518 14 C N 1.052 120.320 119.300 -0.054 0.000 2.403 14 C HA -0.169 4.308 4.460 0.028 0.000 0.277 14 C C 3.014 177.967 174.990 -0.061 0.000 1.248 14 C CA 1.537 60.550 59.018 -0.009 0.000 1.762 14 C CB -0.948 26.806 27.740 0.024 0.000 2.014 14 C HN 0.440 nan 8.230 nan 0.000 0.486 15 S N 0.745 116.396 115.700 -0.082 0.000 2.383 15 S HA -0.168 4.318 4.470 0.028 0.000 0.227 15 S C 1.358 175.859 174.600 -0.166 0.000 1.026 15 S CA 1.706 59.842 58.200 -0.108 0.000 0.981 15 S CB -0.525 62.618 63.200 -0.094 0.000 0.818 15 S HN 0.627 nan 8.310 nan 0.000 0.472 16 D N 1.513 121.810 120.400 -0.172 0.000 2.144 16 D HA 0.036 4.692 4.640 0.028 0.000 0.200 16 D C 1.954 178.113 176.300 -0.236 0.000 0.978 16 D CA 1.180 55.046 54.000 -0.223 0.000 0.833 16 D CB -0.166 40.528 40.800 -0.176 0.000 0.961 16 D HN 0.454 nan 8.370 nan 0.000 0.470 17 I N 0.740 121.179 120.570 -0.219 0.000 2.202 17 I HA -0.245 3.942 4.170 0.028 0.000 0.242 17 I C 2.446 178.338 176.117 -0.375 0.000 1.091 17 I CA 0.473 61.557 61.300 -0.359 0.000 1.368 17 I CB -0.092 37.765 38.000 -0.237 0.000 1.058 17 I HN -0.021 nan 8.210 nan 0.000 0.410 18 L N 1.091 122.172 121.223 -0.237 0.000 2.042 18 L HA -0.218 4.138 4.340 0.028 0.000 0.210 18 L C 2.650 179.401 176.870 -0.199 0.000 1.076 18 L CA 1.779 56.500 54.840 -0.198 0.000 0.749 18 L CB -0.666 41.315 42.059 -0.131 0.000 0.893 18 L HN 0.119 nan 8.230 nan 0.000 0.432 19 R N -0.768 119.607 120.500 -0.208 0.000 2.081 19 R HA -0.163 4.194 4.340 0.028 0.000 0.235 19 R C 2.244 178.444 176.300 -0.167 0.000 1.131 19 R CA 1.864 57.850 56.100 -0.190 0.000 0.960 19 R CB -0.361 29.782 30.300 -0.263 0.000 0.856 19 R HN 0.448 nan 8.270 nan 0.000 0.436 20 L N 0.311 121.409 121.223 -0.209 0.000 2.093 20 L HA -0.118 4.238 4.340 0.028 0.000 0.208 20 L C 2.407 179.170 176.870 -0.179 0.000 1.085 20 L CA 0.933 55.697 54.840 -0.127 0.000 0.755 20 L CB -0.256 41.713 42.059 -0.149 0.000 0.904 20 L HN 0.252 nan 8.230 nan 0.000 0.435 21 I N -0.153 120.253 120.570 -0.274 0.000 2.226 21 I HA -0.303 3.884 4.170 0.028 0.000 0.245 21 I C 2.470 178.497 176.117 -0.150 0.000 1.100 21 I CA 1.437 62.648 61.300 -0.149 0.000 1.374 21 I CB -0.248 37.657 38.000 -0.159 0.000 1.057 21 I HN 0.221 nan 8.210 nan 0.000 0.413 22 K N 0.323 120.635 120.400 -0.146 0.000 2.097 22 K HA -0.145 4.192 4.320 0.028 0.000 0.205 22 K C 2.045 178.561 176.600 -0.139 0.000 1.050 22 K CA 0.974 57.192 56.287 -0.115 0.000 0.938 22 K CB -0.052 32.395 32.500 -0.088 0.000 0.718 22 K HN 0.293 nan 8.250 nan 0.000 0.442 23 E N 0.980 121.074 120.200 -0.177 0.000 2.051 23 E HA -0.194 4.172 4.350 0.028 0.000 0.192 23 E C 2.085 178.390 176.600 -0.493 0.000 0.991 23 E CA 0.864 57.145 56.400 -0.197 0.000 0.799 23 E CB -0.201 29.467 29.700 -0.053 0.000 0.748 23 E HN 0.134 nan 8.360 nan 0.000 0.449 24 L N 1.243 121.947 121.223 -0.865 0.000 2.079 24 L HA -0.137 4.220 4.340 0.028 0.000 0.210 24 L C 2.219 178.874 176.870 -0.359 0.000 1.081 24 L CA 2.165 56.411 54.840 -0.991 0.000 0.752 24 L CB -0.711 40.960 42.059 -0.647 0.000 0.896 24 L HN 0.023 nan 8.230 nan 0.000 0.433 25 A N 0.210 122.912 122.820 -0.196 0.000 2.024 25 A HA -0.253 4.083 4.320 0.028 0.000 0.220 25 A C 2.179 179.765 177.584 0.003 0.000 1.164 25 A CA 1.860 53.864 52.037 -0.055 0.000 0.643 25 A CB -0.691 18.285 19.000 -0.040 0.000 0.806 25 A HN 0.696 nan 8.150 nan 0.000 0.451 26 K N -2.547 117.838 120.400 -0.025 0.000 2.432 26 K HA 0.088 4.424 4.320 0.028 0.000 0.196 26 K C 0.311 177.009 176.600 0.163 0.000 1.038 26 K CA 0.602 56.920 56.287 0.052 0.000 0.986 26 K CB -0.565 31.956 32.500 0.034 0.000 0.782 26 K HN 0.475 nan 8.250 nan 0.000 0.485 33 Q N 0.953 120.757 119.800 0.006 0.000 2.678 33 Q HA 0.273 4.630 4.340 0.028 0.000 0.222 33 Q C -0.472 175.522 176.000 -0.009 0.000 1.281 33 Q CA -0.110 55.691 55.803 -0.003 0.000 0.994 33 Q CB 0.566 29.302 28.738 -0.002 0.000 1.452 33 Q HN -0.066 nan 8.270 nan 0.000 0.570 34 V N 4.458 124.362 119.914 -0.016 0.000 2.409 34 V HA -0.026 4.111 4.120 0.028 0.000 0.270 34 V C 1.267 177.344 176.094 -0.029 0.000 1.019 34 V CA 0.402 62.686 62.300 -0.027 0.000 1.066 34 V CB -0.626 31.173 31.823 -0.039 0.000 1.021 34 V HN 0.782 nan 8.190 nan 0.000 0.476 35 I N 2.390 122.943 120.570 -0.029 0.000 4.070 35 I HA 0.291 4.477 4.170 0.028 0.000 0.328 35 I C 0.818 176.913 176.117 -0.037 0.000 1.298 35 I CA -0.072 61.210 61.300 -0.030 0.000 1.173 35 I CB 0.286 38.270 38.000 -0.027 0.000 1.051 35 I HN 0.413 nan 8.210 nan 0.000 0.409 36 L N 3.209 124.406 121.223 -0.044 0.000 2.483 36 L HA 0.225 4.581 4.340 0.028 0.000 0.276 36 L C 0.671 177.512 176.870 -0.049 0.000 1.213 36 L CA 0.942 55.751 54.840 -0.051 0.000 0.843 36 L CB 0.763 42.781 42.059 -0.067 0.000 1.107 36 L HN 0.516 nan 8.230 nan 0.000 0.487 37 T N -0.357 114.172 114.554 -0.041 0.000 2.940 37 T HA 0.326 4.693 4.350 0.028 0.000 0.288 37 T C 0.734 175.416 174.700 -0.029 0.000 1.045 37 T CA -0.256 61.823 62.100 -0.035 0.000 1.018 37 T CB 1.081 69.934 68.868 -0.026 0.000 1.151 37 T HN 0.707 nan 8.240 nan 0.000 0.529 38 E N 0.250 120.433 120.200 -0.027 0.000 2.085 38 E HA -0.208 4.159 4.350 0.028 0.000 0.194 38 E C 1.881 178.488 176.600 0.012 0.000 0.994 38 E CA 1.261 57.651 56.400 -0.017 0.000 0.801 38 E CB -0.071 29.614 29.700 -0.026 0.000 0.743 38 E HN 0.629 nan 8.360 nan 0.000 0.453 39 K N 1.072 121.475 120.400 0.006 0.000 2.063 39 K HA -0.195 4.141 4.320 0.028 0.000 0.208 39 K C 1.645 178.266 176.600 0.035 0.000 1.048 39 K CA 2.121 58.418 56.287 0.018 0.000 0.928 39 K CB -0.199 32.304 32.500 0.004 0.000 0.713 39 K HN 0.175 nan 8.250 nan 0.000 0.442 40 D N 0.268 120.679 120.400 0.018 0.000 2.104 40 D HA -0.174 4.483 4.640 0.028 0.000 0.194 40 D C 1.981 178.330 176.300 0.081 0.000 0.994 40 D CA 1.348 55.359 54.000 0.020 0.000 0.830 40 D CB -0.196 40.594 40.800 -0.017 0.000 0.959 40 D HN 0.221 nan 8.370 nan 0.000 0.452 41 L N 0.239 121.516 121.223 0.091 0.000 2.079 41 L HA -0.189 4.168 4.340 0.028 0.000 0.210 41 L C 2.486 179.565 176.870 0.349 0.000 1.081 41 L CA 0.522 55.486 54.840 0.207 0.000 0.752 41 L CB -0.314 41.816 42.059 0.119 0.000 0.896 41 L HN 0.077 nan 8.230 nan 0.000 0.433 42 L N -0.224 121.145 121.223 0.244 0.000 2.044 42 L HA -0.166 4.191 4.340 0.028 0.000 0.205 42 L C 2.382 179.415 176.870 0.273 0.000 1.075 42 L CA 1.749 56.766 54.840 0.295 0.000 0.747 42 L CB -0.417 41.722 42.059 0.134 0.000 0.903 42 L HN 0.190 nan 8.230 nan 0.000 0.435 43 E N -0.697 119.601 120.200 0.163 0.000 2.152 43 E HA -0.167 4.200 4.350 0.028 0.000 0.192 43 E C 1.429 178.112 176.600 0.138 0.000 0.983 43 E CA 1.127 57.603 56.400 0.127 0.000 0.818 43 E CB -0.084 29.659 29.700 0.071 0.000 0.758 43 E HN 0.564 nan 8.360 nan 0.000 0.467 44 D N -0.309 120.182 120.400 0.152 0.000 2.289 44 D HA -0.027 4.629 4.640 0.028 0.000 0.207 44 D C 1.776 178.136 176.300 0.101 0.000 0.966 44 D CA 0.837 54.955 54.000 0.196 0.000 0.868 44 D CB 0.026 40.921 40.800 0.159 0.000 0.943 44 D HN 0.241 nan 8.370 nan 0.000 0.514 45 G N -1.146 107.595 108.800 -0.097 0.000 2.833 45 G HA2 0.036 4.013 3.960 0.028 0.000 0.210 45 G HA3 0.036 4.013 3.960 0.028 0.000 0.210 45 G C 0.502 174.663 174.900 -1.232 0.000 1.139 45 G CA -0.175 44.347 45.100 -0.964 0.000 0.771 45 G HN 0.127 nan 8.290 nan 0.000 0.535 46 F N 0.964 120.857 119.950 -0.095 0.000 2.815 46 F HA 0.433 4.977 4.527 0.027 0.000 0.335 46 F C 1.308 177.097 175.800 -0.019 0.000 1.179 46 F CA -1.006 56.957 58.000 -0.062 0.000 1.204 46 F CB 0.855 39.837 39.000 -0.030 0.000 1.050 46 F HN 0.116 nan 8.300 nan 0.000 0.510 47 G N -0.373 108.456 108.800 0.049 0.000 2.531 47 G HA2 0.120 4.097 3.960 0.028 0.000 0.281 47 G HA3 0.120 4.097 3.960 0.028 0.000 0.281 47 G C 0.800 175.727 174.900 0.045 0.000 1.382 47 G CA -0.174 44.968 45.100 0.070 0.000 1.045 47 G HN 0.101 nan 8.290 nan 0.000 0.533 48 E N -0.691 119.550 120.200 0.069 0.000 2.204 48 E HA -0.088 4.279 4.350 0.028 0.000 0.194 48 E C -0.014 176.737 176.600 0.251 0.000 0.989 48 E CA 0.804 57.279 56.400 0.125 0.000 0.824 48 E CB 0.058 29.818 29.700 0.101 0.000 0.756 48 E HN 0.342 nan 8.360 nan 0.000 0.477 49 H N 0.114 119.092 119.070 -0.153 0.000 2.541 49 H HA 0.246 4.818 4.556 0.027 0.000 0.246 49 H C -2.285 172.736 175.328 -0.512 0.000 1.341 49 H CA -2.555 53.310 56.048 -0.306 0.000 1.469 49 H CB 0.822 30.387 29.762 -0.329 0.000 1.472 49 H HN 0.024 nan 8.280 nan 0.000 0.503 50 P HA -0.037 nan 4.420 nan 0.000 0.267 50 P C 0.184 177.104 177.300 -0.633 0.000 1.205 50 P CA 0.165 62.948 63.100 -0.527 0.000 0.765 50 P CB 0.750 32.046 31.700 -0.673 0.000 0.828 51 F N 2.071 121.813 119.950 -0.348 0.000 2.789 51 F HA 0.104 4.647 4.527 0.027 0.000 0.300 51 F C 1.014 176.702 175.800 -0.187 0.000 1.132 51 F CA 0.389 58.258 58.000 -0.217 0.000 1.404 51 F CB -0.107 38.827 39.000 -0.110 0.000 1.114 51 F HN 0.342 nan 8.300 nan 0.000 0.584 52 Y N -3.139 117.019 120.300 -0.238 0.000 2.656 52 Y HA 0.614 5.180 4.550 0.028 0.000 0.334 52 Y C -1.282 174.256 175.900 -0.602 0.000 1.179 52 Y CA -1.939 56.025 58.100 -0.227 0.000 1.050 52 Y CB 0.821 39.270 38.460 -0.018 0.000 1.308 52 Y HN -0.205 nan 8.280 nan 0.000 0.456 53 H N 0.431 119.306 119.070 -0.325 0.000 2.747 53 H HA 0.750 5.322 4.556 0.027 0.000 0.371 53 H C -1.316 173.822 175.328 -0.316 0.000 1.161 53 H CA -0.802 54.916 56.048 -0.550 0.000 1.167 53 H CB 2.287 31.463 29.762 -0.977 0.000 1.732 53 H HN 0.942 nan 8.280 nan 0.000 0.544 54 C N 2.601 121.976 119.300 0.125 0.000 2.698 54 C HA 0.454 4.931 4.460 0.028 0.000 0.309 54 C C -0.208 175.016 174.990 0.390 0.000 1.186 54 C CA -0.687 58.540 59.018 0.348 0.000 1.474 54 C CB 1.462 29.462 27.740 0.435 0.000 2.020 54 C HN 0.562 nan 8.230 nan 0.000 0.474 55 L N 3.476 124.966 121.223 0.444 0.000 2.317 55 L HA 0.809 5.166 4.340 0.028 0.000 0.281 55 L C -0.104 176.958 176.870 0.320 0.000 1.024 55 L CA -0.325 54.717 54.840 0.337 0.000 0.810 55 L CB 1.523 43.741 42.059 0.266 0.000 1.240 55 L HN 0.616 nan 8.230 nan 0.000 0.427 56 V N 0.212 120.285 119.914 0.264 0.000 2.960 56 V HA 0.925 5.061 4.120 0.028 0.000 0.315 56 V C -0.267 175.949 176.094 0.202 0.000 1.087 56 V CA -0.815 61.632 62.300 0.245 0.000 0.982 56 V CB 1.761 33.700 31.823 0.194 0.000 1.039 56 V HN 0.776 nan 8.190 nan 0.000 0.437 57 A N 1.868 124.792 122.820 0.172 0.000 2.287 57 A HA 0.743 5.080 4.320 0.028 0.000 0.317 57 A C -0.302 177.364 177.584 0.136 0.000 1.220 57 A CA -0.498 51.637 52.037 0.163 0.000 0.835 57 A CB 0.792 19.826 19.000 0.056 0.000 1.180 57 A HN 1.020 nan 8.150 nan 0.000 0.500 58 E N 2.121 122.436 120.200 0.192 0.000 2.183 58 E HA 0.576 4.943 4.350 0.028 0.000 0.271 58 E C -0.868 175.873 176.600 0.235 0.000 0.919 58 E CA -0.646 55.853 56.400 0.166 0.000 0.781 58 E CB 1.694 31.486 29.700 0.153 0.000 1.140 58 E HN 0.658 nan 8.360 nan 0.000 0.402 59 V N 1.528 121.587 119.914 0.242 0.000 2.815 59 V HA 0.701 4.838 4.120 0.028 0.000 0.314 59 V C -2.489 173.857 176.094 0.419 0.000 1.064 59 V CA -2.169 60.330 62.300 0.331 0.000 0.952 59 V CB 1.239 33.275 31.823 0.356 0.000 1.020 59 V HN 0.632 nan 8.190 nan 0.000 0.439 60 P HA 0.220 nan 4.420 nan 0.000 0.275 60 P C 0.428 177.709 177.300 -0.031 0.000 1.266 60 P CA -0.418 62.807 63.100 0.207 0.000 0.793 60 P CB 1.190 32.953 31.700 0.105 0.000 1.074 61 K N 0.674 120.730 120.400 -0.573 0.000 2.074 61 K HA -0.190 4.147 4.320 0.028 0.000 0.209 61 K C 1.831 178.031 176.600 -0.666 0.000 1.048 61 K CA 1.790 57.231 56.287 -1.410 0.000 0.926 61 K CB -0.230 31.503 32.500 -1.279 0.000 0.713 61 K HN 0.469 nan 8.250 nan 0.000 0.444 62 E N -0.267 119.707 120.200 -0.378 0.000 2.331 62 E HA -0.223 4.143 4.350 0.028 0.000 0.199 62 E C 0.345 176.701 176.600 -0.406 0.000 1.008 62 E CA 1.528 57.715 56.400 -0.354 0.000 0.843 62 E CB -0.309 29.172 29.700 -0.365 0.000 0.761 62 E HN 0.618 nan 8.360 nan 0.000 0.507 63 H N -1.543 117.572 119.070 0.074 0.000 2.662 63 H HA 0.169 4.741 4.556 0.027 0.000 0.268 63 H C -0.376 175.229 175.328 0.461 0.000 1.152 63 H CA -0.894 55.308 56.048 0.257 0.000 1.072 63 H CB 0.086 30.025 29.762 0.295 0.000 1.660 63 H HN 0.015 nan 8.280 nan 0.000 0.584 64 W N 2.697 124.123 121.300 0.210 0.000 2.124 64 W HA 0.009 4.677 4.660 0.013 0.000 0.356 64 W C 1.158 177.813 176.519 0.226 0.000 1.302 64 W CA -0.312 57.134 57.345 0.168 0.000 1.293 64 W CB 0.128 29.636 29.460 0.080 0.000 1.199 64 W HN 0.087 nan 8.180 nan 0.000 0.606 65 T N -0.566 114.216 114.554 0.381 0.000 2.701 65 T HA 0.115 4.481 4.350 0.028 0.000 0.303 65 T C -1.643 173.200 174.700 0.239 0.000 1.030 65 T CA -0.976 61.325 62.100 0.336 0.000 1.010 65 T CB 0.538 69.557 68.868 0.251 0.000 1.007 65 T HN 0.097 nan 8.240 nan 0.000 0.532 66 P HA -0.021 nan 4.420 nan 0.000 0.218 66 P C 0.951 178.296 177.300 0.075 0.000 1.149 66 P CA 0.902 64.079 63.100 0.128 0.000 0.817 66 P CB -0.056 31.710 31.700 0.111 0.000 0.785 67 E N -1.375 118.855 120.200 0.050 0.000 2.511 67 E HA 0.184 4.550 4.350 0.028 0.000 0.196 67 E C 1.312 177.727 176.600 -0.308 0.000 1.066 67 E CA 0.753 57.109 56.400 -0.073 0.000 0.871 67 E CB -0.889 28.827 29.700 0.026 0.000 0.863 67 E HN 0.153 nan 8.360 nan 0.000 0.520 68 G N 0.713 109.422 108.800 -0.152 0.000 2.142 68 G HA2 -0.278 3.698 3.960 0.028 0.000 0.225 68 G HA3 -0.278 3.698 3.960 0.028 0.000 0.225 68 G C -0.440 174.155 174.900 -0.508 0.000 1.015 68 G CA -0.064 44.962 45.100 -0.123 0.000 0.716 68 G HN 0.465 nan 8.290 nan 0.000 0.508 69 H N -0.408 118.528 119.070 -0.223 0.000 2.502 69 H HA 0.598 5.172 4.556 0.030 0.000 0.338 69 H C 1.466 176.435 175.328 -0.598 0.000 1.155 69 H CA -0.043 55.734 56.048 -0.451 0.000 1.237 69 H CB 1.713 31.336 29.762 -0.232 0.000 1.534 69 H HN 0.258 nan 8.280 nan 0.000 0.523 70 S N 1.347 116.709 115.700 -0.563 0.000 2.502 70 S HA 0.139 4.626 4.470 0.028 0.000 0.215 70 S C 0.453 174.986 174.600 -0.112 0.000 1.009 70 S CA -0.078 57.899 58.200 -0.371 0.000 0.908 70 S CB 0.476 63.479 63.200 -0.329 0.000 0.801 70 S HN 0.316 nan 8.310 nan 0.000 0.505 71 I N 3.908 124.407 120.570 -0.119 0.000 2.304 71 I HA 0.261 4.447 4.170 0.028 0.000 0.291 71 I C 0.890 176.944 176.117 -0.104 0.000 1.018 71 I CA -0.466 60.793 61.300 -0.068 0.000 1.260 71 I CB 1.297 39.266 38.000 -0.051 0.000 1.390 71 I HN 0.263 nan 8.210 nan 0.000 0.475 72 V N 3.132 122.963 119.914 -0.138 0.000 3.477 72 V HA 0.712 4.849 4.120 0.028 0.000 0.297 72 V C 0.473 176.510 176.094 -0.094 0.000 1.433 72 V CA 0.145 62.301 62.300 -0.240 0.000 1.052 72 V CB 0.370 31.759 31.823 -0.723 0.000 0.895 72 V HN 0.764 nan 8.190 nan 0.000 0.438 73 G N 0.587 109.413 108.800 0.044 0.000 2.601 73 G HA2 0.659 4.635 3.960 0.028 0.000 0.291 73 G HA3 0.659 4.635 3.960 0.028 0.000 0.291 73 G C -1.583 173.530 174.900 0.354 0.000 1.456 73 G CA -0.170 45.007 45.100 0.128 0.000 0.804 73 G HN 0.947 nan 8.290 nan 0.000 0.499 74 F N -1.265 118.771 119.950 0.144 0.000 2.773 74 F HA 0.943 5.485 4.527 0.025 0.000 0.314 74 F C -0.429 175.540 175.800 0.281 0.000 1.160 74 F CA -1.118 56.998 58.000 0.194 0.000 0.920 74 F CB 1.063 40.166 39.000 0.170 0.000 1.323 74 F HN 1.258 nan 8.300 nan 0.000 0.457 78 Y N -1.337 118.991 120.300 0.047 0.000 2.713 78 Y HA 0.778 5.344 4.550 0.027 0.000 0.335 78 Y C -2.074 173.698 175.900 -0.213 0.000 1.222 78 Y CA -2.493 55.536 58.100 -0.119 0.000 1.061 78 Y CB 0.794 39.263 38.460 0.015 0.000 1.314 78 Y HN 0.541 nan 8.280 nan 0.000 0.453 79 F N 1.280 121.485 119.950 0.424 0.000 2.404 79 F HA 0.737 5.281 4.527 0.028 0.000 0.339 79 F C 0.714 176.678 175.800 0.274 0.000 1.105 79 F CA -0.187 57.978 58.000 0.275 0.000 1.087 79 F CB 2.039 41.149 39.000 0.183 0.000 1.143 79 F HN 0.757 nan 8.300 nan 0.000 0.491 80 T N -0.908 113.872 114.554 0.376 0.000 2.724 80 T HA 0.672 5.039 4.350 0.028 0.000 0.274 80 T C -1.785 173.068 174.700 0.254 0.000 0.984 80 T CA -0.872 61.387 62.100 0.266 0.000 1.024 80 T CB 1.811 70.796 68.868 0.196 0.000 1.320 80 T HN 0.508 nan 8.240 nan 0.000 0.555 81 Y N -0.313 119.976 120.300 -0.019 0.000 2.519 81 Y HA 0.525 5.092 4.550 0.027 0.000 0.336 81 Y C -1.915 173.894 175.900 -0.153 0.000 1.089 81 Y CA -0.794 57.264 58.100 -0.070 0.000 1.025 81 Y CB 2.074 40.501 38.460 -0.055 0.000 1.318 81 Y HN 0.898 nan 8.280 nan 0.000 0.452 82 D N 5.830 126.035 120.400 -0.324 0.000 2.646 82 D HA 0.368 5.025 4.640 0.028 0.000 0.245 82 D C -2.403 173.625 176.300 -0.453 0.000 1.099 82 D CA -2.266 51.503 54.000 -0.386 0.000 0.849 82 D CB 3.218 43.785 40.800 -0.389 0.000 1.448 82 D HN 0.269 nan 8.370 nan 0.000 0.489 83 P HA -0.004 nan 4.420 nan 0.000 0.225 83 P C 0.771 178.028 177.300 -0.072 0.000 1.148 83 P CA 0.984 63.913 63.100 -0.285 0.000 0.779 83 P CB 0.094 31.535 31.700 -0.431 0.000 0.780 84 W N -0.060 121.218 121.300 -0.036 0.000 2.480 84 W HA 0.117 4.794 4.660 0.028 0.000 0.299 84 W C 1.886 178.366 176.519 -0.065 0.000 1.187 84 W CA 0.010 57.340 57.345 -0.026 0.000 1.347 84 W CB -0.391 29.067 29.460 -0.003 0.000 1.121 84 W HN -0.108 nan 8.180 nan 0.000 0.533 85 I N -2.869 117.727 120.570 0.045 0.000 4.240 85 I HA 0.631 4.817 4.170 0.028 0.000 0.331 85 I C 1.045 177.016 176.117 -0.243 0.000 1.381 85 I CA 0.378 61.645 61.300 -0.055 0.000 1.136 85 I CB -0.079 37.914 38.000 -0.013 0.000 1.137 85 I HN 0.117 nan 8.210 nan 0.000 0.411 86 G N 2.851 111.333 108.800 -0.529 0.000 2.496 86 G HA2 -0.229 3.748 3.960 0.028 0.000 0.243 86 G HA3 -0.229 3.748 3.960 0.028 0.000 0.243 86 G C -0.507 173.864 174.900 -0.882 0.000 1.176 86 G CA -0.118 44.335 45.100 -1.078 0.000 0.940 86 G HN 0.487 nan 8.290 nan 0.000 0.573 87 K N 0.564 120.668 120.400 -0.493 0.000 2.511 87 K HA 0.381 4.717 4.320 0.028 0.000 0.280 87 K C 0.048 176.604 176.600 -0.074 0.000 1.008 87 K CA 0.580 56.791 56.287 -0.127 0.000 1.050 87 K CB 0.195 32.683 32.500 -0.020 0.000 0.889 87 K HN 0.486 nan 8.250 nan 0.000 0.484 88 L N 2.488 123.724 121.223 0.021 0.000 2.393 88 L HA 0.434 4.790 4.340 0.028 0.000 0.260 88 L C -1.068 175.899 176.870 0.162 0.000 1.002 88 L CA -1.450 53.384 54.840 -0.009 0.000 0.818 88 L CB 1.484 43.422 42.059 -0.203 0.000 1.369 88 L HN 0.408 nan 8.230 nan 0.000 0.412 89 L N 1.544 122.832 121.223 0.109 0.000 2.282 89 L HA 0.434 4.791 4.340 0.028 0.000 0.288 89 L C -1.301 175.563 176.870 -0.010 0.000 1.033 89 L CA -0.014 54.868 54.840 0.069 0.000 0.807 89 L CB 0.963 43.030 42.059 0.013 0.000 1.209 89 L HN 0.432 nan 8.230 nan 0.000 0.423 90 Y N 5.517 125.698 120.300 -0.198 0.000 2.334 90 Y HA 0.524 5.091 4.550 0.027 0.000 0.336 90 Y C -0.944 174.747 175.900 -0.349 0.000 0.960 90 Y CA -0.858 57.095 58.100 -0.245 0.000 1.164 90 Y CB 1.519 39.772 38.460 -0.344 0.000 1.155 90 Y HN 0.645 nan 8.280 nan 0.000 0.478 91 L N 6.333 127.272 121.223 -0.473 0.000 2.268 91 L HA 0.325 4.681 4.340 0.028 0.000 0.289 91 L C 0.746 177.485 176.870 -0.219 0.000 1.064 91 L CA 0.256 54.928 54.840 -0.280 0.000 0.824 91 L CB 0.887 42.760 42.059 -0.310 0.000 1.202 91 L HN 0.825 nan 8.230 nan 0.000 0.433 92 E N 2.749 122.948 120.200 -0.001 0.000 2.060 92 E HA 0.056 4.423 4.350 0.028 0.000 0.189 92 E C -0.407 176.278 176.600 0.141 0.000 0.974 92 E CA 1.163 57.686 56.400 0.205 0.000 0.808 92 E CB 0.381 30.281 29.700 0.334 0.000 0.768 92 E HN 0.732 nan 8.360 nan 0.000 0.453 93 D N -1.699 118.749 120.400 0.080 0.000 2.655 93 D HA 0.214 4.870 4.640 0.028 0.000 0.229 93 D C -1.671 174.579 176.300 -0.083 0.000 1.229 93 D CA -0.536 53.470 54.000 0.009 0.000 0.807 93 D CB 1.517 42.332 40.800 0.025 0.000 1.514 93 D HN -0.000 nan 8.370 nan 0.000 0.444 94 F N 2.839 122.597 119.950 -0.319 0.000 2.653 94 F HA 0.620 5.164 4.527 0.029 0.000 0.327 94 F C -2.418 173.210 175.800 -0.286 0.000 1.195 94 F CA -1.218 56.567 58.000 -0.358 0.000 0.993 94 F CB 0.889 39.756 39.000 -0.222 0.000 1.259 94 F HN 0.208 nan 8.300 nan 0.000 0.478 95 F N 6.569 126.147 119.950 -0.621 0.000 2.596 95 F HA 0.785 5.327 4.527 0.025 0.000 0.311 95 F C -1.901 173.688 175.800 -0.352 0.000 1.116 95 F CA -0.578 57.099 58.000 -0.539 0.000 0.957 95 F CB 1.561 40.365 39.000 -0.327 0.000 1.250 95 F HN 0.349 nan 8.300 nan 0.000 0.444 99 D N 0.809 121.134 120.400 -0.125 0.000 2.378 99 D HA 0.164 4.820 4.640 0.028 0.000 0.227 99 D C 0.117 176.071 176.300 -0.577 0.000 1.012 99 D CA 0.850 54.681 54.000 -0.282 0.000 0.905 99 D CB -0.199 40.445 40.800 -0.261 0.000 0.895 99 D HN 0.635 nan 8.370 nan 0.000 0.532 100 Y N -0.126 120.012 120.300 -0.270 0.000 2.660 100 Y HA 0.268 4.834 4.550 0.027 0.000 0.254 100 Y C 0.780 176.220 175.900 -0.766 0.000 1.176 100 Y CA -0.505 57.374 58.100 -0.367 0.000 1.195 100 Y CB 0.479 38.875 38.460 -0.106 0.000 1.190 100 Y HN -0.322 nan 8.280 nan 0.000 0.535 101 R N -0.447 119.637 120.500 -0.694 0.000 2.543 101 R HA 0.517 4.873 4.340 0.028 0.000 0.268 101 R C 1.105 176.913 176.300 -0.820 0.000 1.067 101 R CA 0.382 56.107 56.100 -0.626 0.000 1.142 101 R CB 0.633 30.667 30.300 -0.443 0.000 1.110 101 R HN 0.357 nan 8.270 nan 0.000 0.549 102 G N 0.513 109.030 108.800 -0.472 0.000 2.176 102 G HA2 -0.281 3.696 3.960 0.028 0.000 0.253 102 G HA3 -0.281 3.696 3.960 0.028 0.000 0.253 102 G C 0.414 175.316 174.900 0.004 0.000 0.979 102 G CA 0.064 45.006 45.100 -0.264 0.000 0.641 102 G HN 0.633 nan 8.290 nan 0.000 0.530 103 F N 0.307 120.234 119.950 -0.038 0.000 2.678 103 F HA 0.409 4.947 4.527 0.019 0.000 0.305 103 F C 1.995 177.860 175.800 0.108 0.000 1.090 103 F CA 0.092 58.111 58.000 0.031 0.000 1.272 103 F CB 0.956 39.978 39.000 0.036 0.000 1.060 103 F HN 0.637 nan 8.300 nan 0.000 0.576 104 G N 1.105 110.001 108.800 0.159 0.000 2.176 104 G HA2 -0.276 3.700 3.960 0.028 0.000 0.232 104 G HA3 -0.276 3.700 3.960 0.028 0.000 0.232 104 G C 0.889 175.811 174.900 0.037 0.000 0.986 104 G CA 0.270 45.473 45.100 0.172 0.000 0.643 104 G HN 0.365 nan 8.290 nan 0.000 0.522 105 I N 1.072 121.427 120.570 -0.359 0.000 2.179 105 I HA -0.045 4.142 4.170 0.028 0.000 0.242 105 I C 2.988 179.026 176.117 -0.131 0.000 1.088 105 I CA 1.822 62.755 61.300 -0.612 0.000 1.357 105 I CB -0.520 37.052 38.000 -0.714 0.000 1.051 105 I HN 0.270 nan 8.210 nan 0.000 0.409 106 G N -0.083 108.684 108.800 -0.056 0.000 2.418 106 G HA2 -0.221 3.755 3.960 0.028 0.000 0.217 106 G HA3 -0.221 3.755 3.960 0.028 0.000 0.217 106 G C 1.766 176.808 174.900 0.236 0.000 1.158 106 G CA 0.940 46.160 45.100 0.200 0.000 0.771 106 G HN 0.343 nan 8.290 nan 0.000 0.545 107 S N -0.007 115.778 115.700 0.141 0.000 2.382 107 S HA -0.089 4.398 4.470 0.028 0.000 0.228 107 S C 2.105 176.762 174.600 0.094 0.000 1.027 107 S CA 1.401 59.672 58.200 0.118 0.000 0.991 107 S CB -0.151 63.109 63.200 0.100 0.000 0.823 107 S HN 0.639 nan 8.310 nan 0.000 0.469 108 E N 0.673 120.955 120.200 0.136 0.000 2.107 108 E HA -0.051 4.316 4.350 0.028 0.000 0.191 108 E C 1.891 178.542 176.600 0.085 0.000 0.982 108 E CA 0.678 57.169 56.400 0.151 0.000 0.809 108 E CB -0.089 29.799 29.700 0.313 0.000 0.756 108 E HN 0.467 nan 8.360 nan 0.000 0.459 109 I N 0.735 121.344 120.570 0.064 0.000 2.179 109 I HA -0.298 3.889 4.170 0.028 0.000 0.242 109 I C 2.325 178.336 176.117 -0.177 0.000 1.088 109 I CA 0.936 62.218 61.300 -0.030 0.000 1.357 109 I CB -0.186 37.811 38.000 -0.005 0.000 1.051 109 I HN 0.208 nan 8.210 nan 0.000 0.409 110 L N 0.612 121.706 121.223 -0.215 0.000 2.083 110 L HA -0.246 4.110 4.340 0.028 0.000 0.209 110 L C 2.640 179.426 176.870 -0.140 0.000 1.083 110 L CA 1.374 56.065 54.840 -0.248 0.000 0.752 110 L CB -0.539 41.429 42.059 -0.151 0.000 0.899 110 L HN 0.256 nan 8.230 nan 0.000 0.433 111 K N 0.637 120.997 120.400 -0.067 0.000 2.026 111 K HA -0.188 4.149 4.320 0.028 0.000 0.208 111 K C 1.736 178.303 176.600 -0.055 0.000 1.048 111 K CA 1.925 58.188 56.287 -0.041 0.000 0.929 111 K CB -0.103 32.398 32.500 0.001 0.000 0.713 111 K HN 0.410 nan 8.250 nan 0.000 0.439 112 N N 0.486 119.156 118.700 -0.051 0.000 2.166 112 N HA -0.123 4.634 4.740 0.028 0.000 0.186 112 N C 1.921 177.359 175.510 -0.120 0.000 1.019 112 N CA 0.897 53.916 53.050 -0.052 0.000 0.856 112 N CB -0.042 38.437 38.487 -0.014 0.000 0.993 112 N HN 0.118 nan 8.380 nan 0.000 0.426 113 L N 0.463 121.564 121.223 -0.204 0.000 2.083 113 L HA -0.147 4.210 4.340 0.028 0.000 0.209 113 L C 2.260 179.000 176.870 -0.216 0.000 1.083 113 L CA 0.905 55.552 54.840 -0.322 0.000 0.752 113 L CB -0.273 41.538 42.059 -0.414 0.000 0.899 113 L HN 0.156 nan 8.230 nan 0.000 0.433 114 S N -0.790 114.822 115.700 -0.147 0.000 2.383 114 S HA -0.202 4.285 4.470 0.028 0.000 0.227 114 S C 1.908 176.472 174.600 -0.059 0.000 1.026 114 S CA 1.072 59.218 58.200 -0.090 0.000 0.981 114 S CB -0.136 63.024 63.200 -0.067 0.000 0.818 114 S HN 0.449 nan 8.310 nan 0.000 0.472 115 Q N 0.393 120.160 119.800 -0.055 0.000 2.079 115 Q HA -0.044 4.312 4.340 0.028 0.000 0.200 115 Q C 2.255 178.241 176.000 -0.024 0.000 0.974 115 Q CA 1.184 56.968 55.803 -0.031 0.000 0.840 115 Q CB -0.303 28.422 28.738 -0.021 0.000 0.898 115 Q HN 0.330 nan 8.270 nan 0.000 0.430 116 V N 1.298 121.189 119.914 -0.039 0.000 2.343 116 V HA -0.214 3.923 4.120 0.028 0.000 0.247 116 V C 1.336 177.454 176.094 0.041 0.000 1.051 116 V CA 1.122 63.422 62.300 0.000 0.000 1.036 116 V CB -0.919 30.880 31.823 -0.039 0.000 0.654 116 V HN 0.370 nan 8.190 nan 0.000 0.451 120 C N 2.616 121.876 119.300 -0.066 0.000 2.432 120 C HA 0.120 4.596 4.460 0.028 0.000 0.282 120 C C 0.621 175.556 174.990 -0.092 0.000 1.388 120 C CA 0.623 59.557 59.018 -0.139 0.000 1.777 120 C CB -0.724 26.934 27.740 -0.137 0.000 1.882 120 C HN 0.454 nan 8.230 nan 0.000 0.520 121 R N -0.977 119.495 120.500 -0.046 0.000 3.532 121 R HA -0.156 4.201 4.340 0.028 0.000 0.284 121 R C -0.087 176.197 176.300 -0.027 0.000 1.140 121 R CA 0.835 56.915 56.100 -0.034 0.000 0.768 121 R CB -3.230 27.046 30.300 -0.040 0.000 1.252 121 R HN 0.669 nan 8.270 nan 0.000 0.454 122 C N 0.321 119.617 119.300 -0.006 0.000 2.593 122 C HA 0.206 4.682 4.460 0.028 0.000 0.409 122 C C 2.178 177.166 174.990 -0.004 0.000 1.304 122 C CA -0.092 58.933 59.018 0.011 0.000 2.007 122 C CB 1.285 29.070 27.740 0.076 0.000 2.614 122 C HN 0.513 nan 8.230 nan 0.000 0.585 123 S N 0.811 116.497 115.700 -0.024 0.000 2.496 123 S HA 0.042 4.528 4.470 0.028 0.000 0.224 123 S C 0.669 175.275 174.600 0.009 0.000 0.996 123 S CA 0.654 58.846 58.200 -0.013 0.000 0.927 123 S CB 0.015 63.199 63.200 -0.025 0.000 0.774 123 S HN 0.883 nan 8.310 nan 0.000 0.524 127 F N -1.065 118.578 119.950 -0.511 0.000 2.799 127 F HA 0.597 5.141 4.527 0.029 0.000 0.316 127 F C -2.074 173.542 175.800 -0.306 0.000 1.155 127 F CA -1.243 56.384 58.000 -0.622 0.000 0.916 127 F CB 0.981 39.650 39.000 -0.551 0.000 1.294 127 F HN 0.311 nan 8.300 nan 0.000 0.447 128 L N 2.454 123.671 121.223 -0.009 0.000 2.322 128 L HA 0.875 5.232 4.340 0.028 0.000 0.279 128 L C -0.771 176.139 176.870 0.066 0.000 1.036 128 L CA -1.328 53.517 54.840 0.009 0.000 0.807 128 L CB 1.738 43.852 42.059 0.093 0.000 1.226 128 L HN 0.572 nan 8.230 nan 0.000 0.433 129 V N 1.279 121.195 119.914 0.004 0.000 2.789 129 V HA 0.554 4.691 4.120 0.028 0.000 0.311 129 V C 0.100 176.134 176.094 -0.100 0.000 1.073 129 V CA -0.850 61.455 62.300 0.009 0.000 0.921 129 V CB 1.900 33.768 31.823 0.074 0.000 1.009 129 V HN 0.876 nan 8.190 nan 0.000 0.426 130 A N 2.258 124.931 122.820 -0.246 0.000 2.440 130 A HA 0.448 4.784 4.320 0.028 0.000 0.251 130 A C 1.145 178.447 177.584 -0.469 0.000 1.089 130 A CA 0.196 51.973 52.037 -0.432 0.000 0.779 130 A CB 0.258 18.737 19.000 -0.869 0.000 1.022 130 A HN 1.166 nan 8.150 nan 0.000 0.492 131 E N 2.018 122.070 120.200 -0.247 0.000 2.204 131 E HA -0.212 4.154 4.350 0.028 0.000 0.195 131 E C 1.353 177.922 176.600 -0.052 0.000 0.990 131 E CA 1.842 58.186 56.400 -0.093 0.000 0.821 131 E CB -0.331 29.384 29.700 0.025 0.000 0.750 131 E HN 0.890 nan 8.360 nan 0.000 0.477 132 W N 0.636 121.953 121.300 0.028 0.000 3.003 132 W HA 0.228 4.903 4.660 0.026 0.000 0.257 132 W C 0.250 176.784 176.519 0.024 0.000 1.308 132 W CA -0.093 57.262 57.345 0.017 0.000 1.529 132 W CB -0.829 28.628 29.460 -0.004 0.000 1.115 132 W HN 0.008 nan 8.180 nan 0.000 0.659 133 N N 2.689 121.079 118.700 -0.516 0.000 3.178 133 N HA -0.043 4.714 4.740 0.028 0.000 0.300 133 N C 1.123 176.589 175.510 -0.073 0.000 1.242 133 N CA -0.052 52.761 53.050 -0.396 0.000 1.192 133 N CB 0.256 38.286 38.487 -0.762 0.000 1.463 133 N HN -0.083 nan 8.380 nan 0.000 0.539 134 E N 1.894 122.128 120.200 0.057 0.000 2.085 134 E HA -0.129 4.237 4.350 0.028 0.000 0.194 134 E C -1.022 175.621 176.600 0.072 0.000 0.994 134 E CA 1.541 57.981 56.400 0.067 0.000 0.801 134 E CB -0.432 29.320 29.700 0.087 0.000 0.743 134 E HN 0.531 nan 8.360 nan 0.000 0.453 135 P HA -0.152 nan 4.420 nan 0.000 0.215 135 P C 1.430 178.778 177.300 0.079 0.000 1.153 135 P CA 1.786 64.932 63.100 0.076 0.000 0.853 135 P CB -0.130 31.617 31.700 0.077 0.000 0.788 136 S N -1.314 114.424 115.700 0.064 0.000 2.368 136 S HA -0.111 4.376 4.470 0.028 0.000 0.224 136 S C 1.866 176.602 174.600 0.227 0.000 1.029 136 S CA 0.905 59.159 58.200 0.089 0.000 0.988 136 S CB -1.026 62.230 63.200 0.094 0.000 0.838 136 S HN -0.061 nan 8.310 nan 0.000 0.462 137 I N 2.041 122.716 120.570 0.175 0.000 2.163 137 I HA -0.215 3.972 4.170 0.028 0.000 0.243 137 I C 2.129 178.360 176.117 0.189 0.000 1.085 137 I CA 1.213 62.632 61.300 0.198 0.000 1.347 137 I CB -0.484 37.575 38.000 0.098 0.000 1.044 137 I HN 0.323 nan 8.210 nan 0.000 0.408 138 N N 0.528 119.306 118.700 0.131 0.000 2.270 138 N HA -0.164 4.593 4.740 0.028 0.000 0.181 138 N C 1.727 177.282 175.510 0.076 0.000 1.016 138 N CA 1.042 54.148 53.050 0.093 0.000 0.870 138 N CB -0.427 38.100 38.487 0.067 0.000 0.979 138 N HN 0.301 nan 8.380 nan 0.000 0.431 139 F N 0.949 120.853 119.950 -0.076 0.000 2.102 139 F HA -0.220 4.324 4.527 0.029 0.000 0.298 139 F C 1.811 177.487 175.800 -0.206 0.000 1.105 139 F CA 1.444 59.322 58.000 -0.202 0.000 1.239 139 F CB -0.347 38.432 39.000 -0.369 0.000 0.991 139 F HN -0.057 nan 8.300 nan 0.000 0.474 140 Y N 0.622 121.050 120.300 0.213 0.000 2.263 140 Y HA -0.065 4.502 4.550 0.028 0.000 0.292 140 Y C 2.369 178.298 175.900 0.049 0.000 1.130 140 Y CA 1.270 59.452 58.100 0.136 0.000 1.179 140 Y CB -0.761 37.907 38.460 0.346 0.000 0.998 140 Y HN -0.001 nan 8.280 nan 0.000 0.532 141 K N 0.042 120.551 120.400 0.181 0.000 2.147 141 K HA -0.164 4.173 4.320 0.028 0.000 0.205 141 K C 2.039 178.647 176.600 0.014 0.000 1.049 141 K CA 1.154 57.496 56.287 0.092 0.000 0.936 141 K CB -0.166 32.377 32.500 0.072 0.000 0.722 141 K HN 0.284 nan 8.250 nan 0.000 0.446 142 R N 0.354 120.820 120.500 -0.058 0.000 2.237 142 R HA -0.055 4.301 4.340 0.028 0.000 0.219 142 R C 1.521 177.747 176.300 -0.123 0.000 1.080 142 R CA 0.870 56.905 56.100 -0.110 0.000 0.995 142 R CB 0.021 30.212 30.300 -0.181 0.000 0.875 142 R HN 0.095 nan 8.270 nan 0.000 0.462 143 R N -0.814 119.615 120.500 -0.118 0.000 2.359 143 R HA 0.119 4.476 4.340 0.028 0.000 0.231 143 R C 0.679 176.983 176.300 0.007 0.000 0.913 143 R CA 0.476 56.529 56.100 -0.079 0.000 1.075 143 R CB 1.042 31.278 30.300 -0.106 0.000 1.087 143 R HN 0.323 nan 8.270 nan 0.000 0.515 144 G N 0.045 108.859 108.800 0.024 0.000 2.163 144 G HA2 -0.258 3.718 3.960 0.028 0.000 0.213 144 G HA3 -0.258 3.718 3.960 0.028 0.000 0.213 144 G C 0.233 175.172 174.900 0.064 0.000 0.991 144 G CA -0.162 44.960 45.100 0.037 0.000 0.653 144 G HN 0.460 nan 8.290 nan 0.000 0.518 145 A N 0.036 122.923 122.820 0.113 0.000 2.366 145 A HA 0.803 5.139 4.320 0.028 0.000 0.249 145 A C 0.826 178.437 177.584 0.045 0.000 1.084 145 A CA 1.028 53.134 52.037 0.115 0.000 0.794 145 A CB 0.573 19.728 19.000 0.258 0.000 1.034 145 A HN 2.033 nan 8.150 nan 0.000 0.491 146 S N 0.121 115.808 115.700 -0.021 0.000 2.570 146 S HA 0.510 4.997 4.470 0.028 0.000 0.286 146 S C -1.171 173.378 174.600 -0.086 0.000 1.099 146 S CA -0.724 57.458 58.200 -0.030 0.000 0.913 146 S CB 1.776 64.964 63.200 -0.020 0.000 1.085 146 S HN 0.656 nan 8.310 nan 0.000 0.480 147 D N 1.635 122.003 120.400 -0.054 0.000 2.422 147 D HA 0.182 4.839 4.640 0.028 0.000 0.227 147 D C 0.774 177.050 176.300 -0.041 0.000 1.190 147 D CA -0.693 53.266 54.000 -0.068 0.000 0.905 147 D CB 0.758 41.543 40.800 -0.025 0.000 1.034 147 D HN 0.447 nan 8.370 nan 0.000 0.507 148 L N 3.540 124.716 121.223 -0.077 0.000 2.093 148 L HA -0.096 4.260 4.340 0.028 0.000 0.208 148 L C 1.997 178.958 176.870 0.151 0.000 1.085 148 L CA 1.512 56.362 54.840 0.017 0.000 0.755 148 L CB -0.641 41.364 42.059 -0.090 0.000 0.904 148 L HN 0.295 nan 8.230 nan 0.000 0.435 149 S N -0.813 114.950 115.700 0.105 0.000 2.359 149 S HA -0.188 4.299 4.470 0.028 0.000 0.224 149 S C 1.971 176.636 174.600 0.109 0.000 1.035 149 S CA 1.716 60.018 58.200 0.170 0.000 1.018 149 S CB -0.286 62.973 63.200 0.098 0.000 0.876 149 S HN 0.615 nan 8.310 nan 0.000 0.448 150 S N 0.911 116.643 115.700 0.054 0.000 2.395 150 S HA 0.022 4.508 4.470 0.028 0.000 0.225 150 S C 1.803 176.412 174.600 0.015 0.000 1.027 150 S CA 0.533 58.750 58.200 0.027 0.000 0.965 150 S CB -0.190 63.021 63.200 0.018 0.000 0.812 150 S HN 0.511 nan 8.310 nan 0.000 0.482 151 E N 1.066 121.281 120.200 0.025 0.000 2.072 151 E HA -0.098 4.269 4.350 0.028 0.000 0.191 151 E C 1.554 178.153 176.600 -0.000 0.000 0.985 151 E CA 0.908 57.317 56.400 0.015 0.000 0.801 151 E CB -0.025 29.690 29.700 0.025 0.000 0.750 151 E HN 0.541 nan 8.360 nan 0.000 0.452 152 E N -0.738 119.473 120.200 0.019 0.000 2.476 152 E HA 0.118 4.484 4.350 0.028 0.000 0.199 152 E C 0.197 176.598 176.600 -0.331 0.000 1.021 152 E CA 0.180 56.534 56.400 -0.077 0.000 0.907 152 E CB 1.155 30.930 29.700 0.125 0.000 0.974 152 E HN 0.259 nan 8.360 nan 0.000 0.489 153 G N 1.941 110.620 108.800 -0.202 0.000 2.417 153 G HA2 -0.233 3.743 3.960 0.028 0.000 0.291 153 G HA3 -0.233 3.743 3.960 0.028 0.000 0.291 153 G C -0.884 173.808 174.900 -0.345 0.000 1.094 153 G CA -0.138 44.820 45.100 -0.236 0.000 1.146 153 G HN 0.150 nan 8.290 nan 0.000 0.519 154 W N 0.124 121.458 121.300 0.056 0.000 2.656 154 W HA 0.716 5.393 4.660 0.028 0.000 0.327 154 W C 0.633 177.209 176.519 0.095 0.000 1.041 154 W CA -1.224 56.170 57.345 0.082 0.000 1.229 154 W CB 1.504 31.010 29.460 0.077 0.000 1.397 154 W HN 0.245 nan 8.180 nan 0.000 0.479 155 R N 2.622 123.371 120.500 0.415 0.000 2.637 155 R HA 0.568 4.925 4.340 0.028 0.000 0.291 155 R C -1.090 175.446 176.300 0.392 0.000 0.963 155 R CA -1.402 54.895 56.100 0.327 0.000 0.901 155 R CB 2.129 32.626 30.300 0.327 0.000 1.160 155 R HN 0.365 nan 8.270 nan 0.000 0.457 156 L N 2.745 124.107 121.223 0.231 0.000 2.305 156 L HA 0.469 4.826 4.340 0.028 0.000 0.281 156 L C -1.320 175.658 176.870 0.180 0.000 1.085 156 L CA 0.269 55.242 54.840 0.221 0.000 0.813 156 L CB 0.368 42.501 42.059 0.124 0.000 1.157 156 L HN 0.417 nan 8.230 nan 0.000 0.436 157 F N 3.582 123.571 119.950 0.063 0.000 2.611 157 F HA 0.693 5.237 4.527 0.028 0.000 0.324 157 F C -0.344 175.479 175.800 0.039 0.000 1.061 157 F CA -0.634 57.394 58.000 0.048 0.000 0.954 157 F CB 1.856 40.882 39.000 0.042 0.000 1.301 157 F HN 0.493 nan 8.300 nan 0.000 0.482 158 K N 0.808 121.342 120.400 0.222 0.000 2.508 158 K HA 0.811 5.148 4.320 0.028 0.000 0.260 158 K C -1.949 174.734 176.600 0.139 0.000 0.949 158 K CA -0.712 55.661 56.287 0.145 0.000 0.834 158 K CB 2.611 35.167 32.500 0.094 0.000 1.365 158 K HN 0.600 nan 8.250 nan 0.000 0.437 159 I N 2.245 122.886 120.570 0.118 0.000 2.439 159 I HA 0.213 4.399 4.170 0.028 0.000 0.285 159 I C -0.794 175.431 176.117 0.180 0.000 1.021 159 I CA -0.909 60.469 61.300 0.130 0.000 1.091 159 I CB 1.820 39.877 38.000 0.096 0.000 1.242 159 I HN 0.639 nan 8.210 nan 0.000 0.439 160 D N 4.984 125.556 120.400 0.287 0.000 2.377 160 D HA 0.082 4.738 4.640 0.028 0.000 0.245 160 D C 1.094 177.469 176.300 0.125 0.000 1.196 160 D CA -0.249 53.867 54.000 0.192 0.000 0.962 160 D CB 1.247 42.146 40.800 0.164 0.000 1.127 160 D HN 0.423 nan 8.370 nan 0.000 0.471 161 K N 0.855 121.269 120.400 0.024 0.000 2.077 161 K HA -0.279 4.057 4.320 0.028 0.000 0.213 161 K C 1.696 178.247 176.600 -0.081 0.000 1.051 161 K CA 2.094 58.367 56.287 -0.023 0.000 0.929 161 K CB -0.007 32.468 32.500 -0.042 0.000 0.715 161 K HN 0.564 nan 8.250 nan 0.000 0.451 162 E N -0.887 119.188 120.200 -0.209 0.000 2.160 162 E HA -0.239 4.128 4.350 0.028 0.000 0.195 162 E C 1.627 178.036 176.600 -0.319 0.000 0.991 162 E CA 1.407 57.614 56.400 -0.321 0.000 0.810 162 E CB -0.403 29.012 29.700 -0.475 0.000 0.742 162 E HN 0.461 nan 8.360 nan 0.000 0.466 163 Y N 1.053 121.357 120.300 0.007 0.000 2.243 163 Y HA 0.067 4.633 4.550 0.027 0.000 0.293 163 Y C 2.313 178.217 175.900 0.007 0.000 1.124 163 Y CA 0.635 58.742 58.100 0.010 0.000 1.159 163 Y CB -0.350 38.120 38.460 0.018 0.000 1.008 163 Y HN -0.042 nan 8.280 nan 0.000 0.527 164 L N -0.688 120.618 121.223 0.139 0.000 2.083 164 L HA -0.215 4.141 4.340 0.028 0.000 0.209 164 L C 2.362 179.254 176.870 0.037 0.000 1.083 164 L CA 0.916 55.801 54.840 0.075 0.000 0.752 164 L CB -0.671 41.418 42.059 0.050 0.000 0.899 164 L HN 0.259 nan 8.230 nan 0.000 0.433 165 L N 0.195 121.424 121.223 0.010 0.000 2.046 165 L HA -0.102 4.254 4.340 0.028 0.000 0.208 165 L C 1.762 178.635 176.870 0.004 0.000 1.077 165 L CA 1.669 56.505 54.840 -0.007 0.000 0.747 165 L CB -0.586 41.453 42.059 -0.033 0.000 0.896 165 L HN 0.077 nan 8.230 nan 0.000 0.432 169 T N 0.000 114.558 114.554 0.006 0.000 3.816 169 T HA 0.000 4.367 4.350 0.028 0.000 0.228 169 T CA 0.000 62.102 62.100 0.003 0.000 1.349 169 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 169 T HN 0.000 nan 8.240 nan 0.000 0.658