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 3a5b_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFVGLSDSEE KLVRDAWAPI HGDLQGTANT VFYNYLKKYP SNQDKFETLK DATA SEQUENCE GHPLDEVKDT ANFKLIAGRI FTIFDNCVKN VGNDKGFQKV IADMSGPHVA DATA SEQUENCE RPITHGSYND LRGVIYDSMH LDSTHGAAWN KMMDNFFYVF YEcLDGRcSQ DATA SEQUENCE FS 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.095 177.584 -0.814 0.000 1.274 1 A CA 0.000 51.549 52.037 -0.813 0.000 0.836 1 A CB 0.000 18.810 19.000 -0.317 0.000 0.831 2 F N 1.279 120.748 119.950 -0.802 0.000 2.405 2 F HA 0.605 5.152 4.527 0.032 0.000 0.355 2 F C -0.414 175.265 175.800 -0.202 0.000 1.121 2 F CA -0.121 57.681 58.000 -0.331 0.000 1.112 2 F CB 1.315 40.253 39.000 -0.104 0.000 1.126 2 F HN 0.358 nan 8.300 nan 0.000 0.481 3 V N 6.273 125.890 119.914 -0.495 0.000 2.409 3 V HA 0.477 4.617 4.120 0.033 0.000 0.291 3 V C 0.588 176.454 176.094 -0.380 0.000 1.020 3 V CA -0.858 61.264 62.300 -0.296 0.000 0.848 3 V CB 1.101 32.783 31.823 -0.235 0.000 0.990 3 V HN 0.952 nan 8.190 nan 0.000 0.430 4 G N 4.017 112.730 108.800 -0.145 0.000 2.554 4 G HA2 0.412 4.392 3.960 0.033 0.000 0.238 4 G HA3 0.412 4.392 3.960 0.033 0.000 0.238 4 G C -0.664 174.143 174.900 -0.155 0.000 1.259 4 G CA -0.211 44.823 45.100 -0.111 0.000 0.843 4 G HN 0.453 nan 8.290 nan 0.000 0.582 5 L N 0.826 121.955 121.223 -0.157 0.000 2.360 5 L HA 0.410 4.770 4.340 0.033 0.000 0.271 5 L C 1.165 177.987 176.870 -0.080 0.000 1.057 5 L CA -0.240 54.520 54.840 -0.133 0.000 0.803 5 L CB 1.648 43.614 42.059 -0.154 0.000 1.207 5 L HN 0.701 nan 8.230 nan 0.000 0.445 6 S N -0.349 115.311 115.700 -0.066 0.000 2.624 6 S HA 0.093 4.583 4.470 0.033 0.000 0.263 6 S C 0.815 175.391 174.600 -0.039 0.000 1.287 6 S CA -0.168 58.005 58.200 -0.045 0.000 0.990 6 S CB 0.688 63.864 63.200 -0.039 0.000 0.950 6 S HN 0.709 nan 8.310 nan 0.000 0.561 7 D N 1.283 121.667 120.400 -0.027 0.000 2.116 7 D HA -0.196 4.463 4.640 0.033 0.000 0.193 7 D C 2.128 178.417 176.300 -0.020 0.000 0.998 7 D CA 2.325 56.313 54.000 -0.020 0.000 0.836 7 D CB -0.459 40.333 40.800 -0.013 0.000 0.951 7 D HN 0.648 nan 8.370 nan 0.000 0.449 8 S N -0.498 115.187 115.700 -0.024 0.000 2.383 8 S HA -0.160 4.329 4.470 0.033 0.000 0.227 8 S C 1.969 176.548 174.600 -0.036 0.000 1.026 8 S CA 1.028 59.210 58.200 -0.029 0.000 0.981 8 S CB -0.567 62.612 63.200 -0.034 0.000 0.818 8 S HN 0.382 nan 8.310 nan 0.000 0.472 9 E N 1.395 121.572 120.200 -0.039 0.000 2.110 9 E HA -0.129 4.240 4.350 0.033 0.000 0.193 9 E C 2.255 178.841 176.600 -0.024 0.000 0.988 9 E CA 1.334 57.710 56.400 -0.039 0.000 0.804 9 E CB -0.161 29.506 29.700 -0.055 0.000 0.745 9 E HN 0.707 nan 8.360 nan 0.000 0.458 10 E N 0.861 121.043 120.200 -0.030 0.000 2.077 10 E HA -0.187 4.182 4.350 0.033 0.000 0.193 10 E C 1.971 178.583 176.600 0.020 0.000 0.989 10 E CA 0.932 57.321 56.400 -0.018 0.000 0.800 10 E CB -0.002 29.682 29.700 -0.026 0.000 0.746 10 E HN 0.148 nan 8.360 nan 0.000 0.452 11 K N 0.618 121.028 120.400 0.017 0.000 2.057 11 K HA -0.098 4.242 4.320 0.033 0.000 0.207 11 K C 2.222 178.864 176.600 0.070 0.000 1.049 11 K CA 0.851 57.161 56.287 0.038 0.000 0.931 11 K CB -0.099 32.414 32.500 0.021 0.000 0.714 11 K HN 0.085 nan 8.250 nan 0.000 0.440 12 L N 0.582 121.827 121.223 0.036 0.000 2.083 12 L HA -0.198 4.162 4.340 0.033 0.000 0.209 12 L C 2.317 179.320 176.870 0.221 0.000 1.083 12 L CA 0.876 55.742 54.840 0.043 0.000 0.752 12 L CB -0.449 41.542 42.059 -0.113 0.000 0.899 12 L HN 0.005 nan 8.230 nan 0.000 0.433 13 V N -0.159 119.872 119.914 0.195 0.000 2.295 13 V HA -0.281 3.859 4.120 0.033 0.000 0.246 13 V C 2.611 178.908 176.094 0.338 0.000 1.049 13 V CA 1.771 64.261 62.300 0.316 0.000 1.024 13 V CB -0.600 31.331 31.823 0.179 0.000 0.648 13 V HN 0.418 nan 8.190 nan 0.000 0.447 14 R N -0.116 120.518 120.500 0.222 0.000 2.081 14 R HA -0.159 4.201 4.340 0.033 0.000 0.235 14 R C 2.075 178.506 176.300 0.218 0.000 1.131 14 R CA 1.729 57.956 56.100 0.211 0.000 0.960 14 R CB -0.465 29.908 30.300 0.121 0.000 0.856 14 R HN 0.509 nan 8.270 nan 0.000 0.436 15 D N 0.567 121.086 120.400 0.198 0.000 2.144 15 D HA -0.085 4.575 4.640 0.033 0.000 0.200 15 D C 1.826 178.198 176.300 0.121 0.000 0.978 15 D CA 1.389 55.489 54.000 0.166 0.000 0.833 15 D CB -0.228 40.706 40.800 0.223 0.000 0.961 15 D HN 0.223 nan 8.370 nan 0.000 0.470 16 A N 0.443 123.381 122.820 0.197 0.000 1.933 16 A HA -0.175 4.165 4.320 0.033 0.000 0.218 16 A C 2.075 179.644 177.584 -0.026 0.000 1.175 16 A CA 1.033 53.088 52.037 0.029 0.000 0.628 16 A CB -1.075 17.985 19.000 0.100 0.000 0.814 16 A HN 0.474 nan 8.150 nan 0.000 0.444 17 W N 0.319 121.561 121.300 -0.097 0.000 2.770 17 W HA 0.124 4.803 4.660 0.032 0.000 0.256 17 W C 2.068 178.591 176.519 0.008 0.000 1.291 17 W CA 0.665 57.956 57.345 -0.091 0.000 1.396 17 W CB 0.022 29.550 29.460 0.115 0.000 1.114 17 W HN 0.455 nan 8.180 nan 0.000 0.637 18 A N 2.054 124.915 122.820 0.068 0.000 1.903 18 A HA -0.241 4.099 4.320 0.033 0.000 0.219 18 A C -0.350 177.190 177.584 -0.072 0.000 1.191 18 A CA 2.070 54.123 52.037 0.027 0.000 0.638 18 A CB -2.075 16.950 19.000 0.041 0.000 0.823 18 A HN 0.213 nan 8.150 nan 0.000 0.451 19 P HA -0.096 nan 4.420 nan 0.000 0.217 19 P C 1.052 178.205 177.300 -0.245 0.000 1.150 19 P CA 0.880 63.885 63.100 -0.158 0.000 0.832 19 P CB -0.086 31.522 31.700 -0.152 0.000 0.787 20 I N -1.814 118.495 120.570 -0.435 0.000 2.406 20 I HA -0.166 4.024 4.170 0.033 0.000 0.249 20 I C 2.424 178.195 176.117 -0.576 0.000 1.122 20 I CA 1.294 62.232 61.300 -0.603 0.000 1.431 20 I CB -1.275 36.077 38.000 -1.080 0.000 1.087 20 I HN -0.011 nan 8.210 nan 0.000 0.424 21 H N 0.759 119.394 119.070 -0.725 0.000 2.390 21 H HA -0.124 4.452 4.556 0.033 0.000 0.298 21 H C 2.225 177.474 175.328 -0.132 0.000 1.106 21 H CA 1.801 57.670 56.048 -0.298 0.000 1.297 21 H CB -0.374 29.343 29.762 -0.075 0.000 1.375 21 H HN 0.284 nan 8.280 nan 0.000 0.509 22 G N -1.419 107.277 108.800 -0.174 0.000 2.813 22 G HA2 -0.079 3.901 3.960 0.033 0.000 0.209 22 G HA3 -0.079 3.901 3.960 0.033 0.000 0.209 22 G C -0.093 174.711 174.900 -0.161 0.000 1.150 22 G CA 0.688 45.694 45.100 -0.158 0.000 0.785 22 G HN 0.467 nan 8.290 nan 0.000 0.535 23 D N -0.577 119.715 120.400 -0.181 0.000 2.714 23 D HA 0.147 4.807 4.640 0.033 0.000 0.264 23 D C 1.142 177.343 176.300 -0.165 0.000 1.231 23 D CA -0.636 53.273 54.000 -0.151 0.000 0.802 23 D CB 0.373 41.096 40.800 -0.128 0.000 1.319 23 D HN -0.086 nan 8.370 nan 0.000 0.528 24 L N 1.726 122.862 121.223 -0.145 0.000 2.005 24 L HA -0.033 4.327 4.340 0.033 0.000 0.207 24 L C 2.138 178.932 176.870 -0.127 0.000 1.072 24 L CA 1.984 56.776 54.840 -0.080 0.000 0.744 24 L CB -0.383 41.686 42.059 0.017 0.000 0.895 24 L HN 0.312 nan 8.230 nan 0.000 0.433 25 Q N -0.688 119.049 119.800 -0.105 0.000 2.079 25 Q HA -0.064 4.296 4.340 0.033 0.000 0.200 25 Q C 2.063 177.974 176.000 -0.148 0.000 0.974 25 Q CA 1.862 57.597 55.803 -0.114 0.000 0.840 25 Q CB -0.759 27.943 28.738 -0.061 0.000 0.898 25 Q HN 0.502 nan 8.270 nan 0.000 0.430 26 G N -1.134 107.587 108.800 -0.131 0.000 2.402 26 G HA2 -0.213 3.767 3.960 0.033 0.000 0.216 26 G HA3 -0.213 3.767 3.960 0.033 0.000 0.216 26 G C 1.411 176.216 174.900 -0.158 0.000 1.162 26 G CA 1.205 46.235 45.100 -0.116 0.000 0.777 26 G HN 0.430 nan 8.290 nan 0.000 0.539 27 T N 1.655 116.071 114.554 -0.230 0.000 2.777 27 T HA 0.054 4.424 4.350 0.033 0.000 0.266 27 T C 2.832 177.205 174.700 -0.546 0.000 1.040 27 T CA 1.392 63.319 62.100 -0.288 0.000 1.141 27 T CB -0.350 68.363 68.868 -0.258 0.000 0.868 27 T HN 0.357 nan 8.240 nan 0.000 0.444 28 A N 2.563 124.847 122.820 -0.893 0.000 1.908 28 A HA -0.192 4.148 4.320 0.033 0.000 0.218 28 A C 2.248 179.614 177.584 -0.364 0.000 1.181 28 A CA 1.667 52.981 52.037 -1.204 0.000 0.627 28 A CB -0.697 17.809 19.000 -0.822 0.000 0.818 28 A HN 0.387 nan 8.150 nan 0.000 0.445 29 N N -0.232 118.385 118.700 -0.138 0.000 2.104 29 N HA -0.106 4.654 4.740 0.033 0.000 0.190 29 N C 1.738 177.403 175.510 0.258 0.000 1.024 29 N CA 2.015 55.160 53.050 0.157 0.000 0.853 29 N CB -0.883 37.685 38.487 0.136 0.000 1.008 29 N HN 0.521 nan 8.380 nan 0.000 0.424 30 T N 0.685 115.299 114.554 0.100 0.000 2.812 30 T HA 0.003 4.373 4.350 0.033 0.000 0.264 30 T C 2.176 177.021 174.700 0.241 0.000 1.042 30 T CA 0.651 62.842 62.100 0.151 0.000 1.140 30 T CB -0.288 68.615 68.868 0.057 0.000 0.870 30 T HN -0.042 nan 8.240 nan 0.000 0.445 31 V N 1.115 121.130 119.914 0.169 0.000 2.295 31 V HA -0.104 4.036 4.120 0.033 0.000 0.246 31 V C 2.059 178.395 176.094 0.403 0.000 1.049 31 V CA 1.461 63.926 62.300 0.275 0.000 1.024 31 V CB -0.674 31.359 31.823 0.351 0.000 0.648 31 V HN 0.386 nan 8.190 nan 0.000 0.447 32 F N -0.111 119.958 119.950 0.199 0.000 2.171 32 F HA -0.184 4.361 4.527 0.030 0.000 0.300 32 F C 2.255 178.280 175.800 0.375 0.000 1.090 32 F CA 1.425 59.545 58.000 0.200 0.000 1.293 32 F CB -0.614 38.302 39.000 -0.140 0.000 1.013 32 F HN 0.288 nan 8.300 nan 0.000 0.486 33 Y N 1.163 121.682 120.300 0.365 0.000 2.145 33 Y HA -0.241 4.328 4.550 0.031 0.000 0.286 33 Y C 2.295 178.277 175.900 0.137 0.000 1.145 33 Y CA 2.190 60.463 58.100 0.289 0.000 1.148 33 Y CB -0.796 37.802 38.460 0.230 0.000 0.981 33 Y HN -0.023 nan 8.280 nan 0.000 0.507 34 N N -0.558 118.269 118.700 0.213 0.000 2.223 34 N HA -0.228 4.532 4.740 0.033 0.000 0.185 34 N C 1.669 177.234 175.510 0.091 0.000 1.016 34 N CA 1.551 54.660 53.050 0.098 0.000 0.863 34 N CB -0.933 37.678 38.487 0.208 0.000 0.983 34 N HN 0.540 nan 8.380 nan 0.000 0.429 35 Y N 1.504 121.851 120.300 0.078 0.000 2.114 35 Y HA -0.025 4.544 4.550 0.031 0.000 0.284 35 Y C 2.052 177.992 175.900 0.066 0.000 1.143 35 Y CA 1.347 59.552 58.100 0.175 0.000 1.135 35 Y CB -0.497 38.111 38.460 0.246 0.000 0.980 35 Y HN -0.032 nan 8.280 nan 0.000 0.499 36 L N 0.269 121.355 121.223 -0.230 0.000 2.291 36 L HA -0.146 4.214 4.340 0.033 0.000 0.214 36 L C 2.484 179.165 176.870 -0.314 0.000 1.120 36 L CA 1.397 56.027 54.840 -0.351 0.000 0.799 36 L CB -0.445 41.405 42.059 -0.348 0.000 0.925 36 L HN 0.203 nan 8.230 nan 0.000 0.446 37 K N 0.823 120.994 120.400 -0.383 0.000 2.076 37 K HA -0.176 4.164 4.320 0.033 0.000 0.204 37 K C 2.208 178.634 176.600 -0.291 0.000 1.051 37 K CA 1.052 57.110 56.287 -0.382 0.000 0.949 37 K CB 0.194 32.374 32.500 -0.533 0.000 0.726 37 K HN 0.043 nan 8.250 nan 0.000 0.443 38 K N -0.639 119.569 120.400 -0.320 0.000 2.186 38 K HA -0.062 4.278 4.320 0.033 0.000 0.202 38 K C -0.245 175.940 176.600 -0.691 0.000 1.052 38 K CA 0.814 56.797 56.287 -0.507 0.000 0.965 38 K CB 0.285 32.416 32.500 -0.616 0.000 0.746 38 K HN 0.081 nan 8.250 nan 0.000 0.457 39 Y N 0.554 120.728 120.300 -0.209 0.000 2.562 39 Y HA 0.273 4.842 4.550 0.032 0.000 0.363 39 Y C -2.072 173.664 175.900 -0.273 0.000 0.991 39 Y CA -2.445 55.512 58.100 -0.237 0.000 1.121 39 Y CB 1.300 39.571 38.460 -0.315 0.000 1.159 39 Y HN 0.104 nan 8.280 nan 0.000 0.651 40 P HA -0.165 nan 4.420 nan 0.000 0.222 40 P C 1.496 178.775 177.300 -0.035 0.000 1.147 40 P CA 1.517 64.565 63.100 -0.086 0.000 0.790 40 P CB 0.286 31.939 31.700 -0.078 0.000 0.780 41 S N -0.398 115.294 115.700 -0.012 0.000 2.440 41 S HA -0.139 4.351 4.470 0.033 0.000 0.238 41 S C 1.795 176.406 174.600 0.019 0.000 1.010 41 S CA 0.901 59.106 58.200 0.008 0.000 0.972 41 S CB -1.244 61.966 63.200 0.016 0.000 0.774 41 S HN 0.118 nan 8.310 nan 0.000 0.501 42 N N 1.454 120.157 118.700 0.006 0.000 2.409 42 N HA -0.061 4.699 4.740 0.033 0.000 0.179 42 N C 1.817 177.461 175.510 0.223 0.000 1.032 42 N CA 0.916 54.013 53.050 0.079 0.000 0.898 42 N CB -0.360 38.151 38.487 0.039 0.000 0.971 42 N HN 0.699 nan 8.380 nan 0.000 0.441 43 Q N 1.072 120.978 119.800 0.177 0.000 2.170 43 Q HA -0.143 4.216 4.340 0.033 0.000 0.203 43 Q C 0.629 176.814 176.000 0.307 0.000 0.976 43 Q CA 1.330 57.307 55.803 0.291 0.000 0.858 43 Q CB 0.125 28.949 28.738 0.143 0.000 0.907 43 Q HN 0.128 nan 8.270 nan 0.000 0.433 44 D N 0.041 120.536 120.400 0.158 0.000 2.309 44 D HA -0.119 4.540 4.640 0.033 0.000 0.212 44 D C 1.321 177.666 176.300 0.075 0.000 0.968 44 D CA 0.711 54.775 54.000 0.106 0.000 0.882 44 D CB 0.121 40.951 40.800 0.051 0.000 0.918 44 D HN 0.173 nan 8.370 nan 0.000 0.503 45 K N -0.071 120.338 120.400 0.015 0.000 2.365 45 K HA -0.022 4.317 4.320 0.033 0.000 0.199 45 K C 0.205 176.628 176.600 -0.295 0.000 1.045 45 K CA 0.180 56.355 56.287 -0.185 0.000 0.962 45 K CB -0.162 32.139 32.500 -0.333 0.000 0.759 45 K HN 0.211 nan 8.250 nan 0.000 0.469 46 F N 1.754 121.794 119.950 0.150 0.000 2.313 46 F HA 0.197 4.741 4.527 0.028 0.000 0.369 46 F C 1.334 177.216 175.800 0.137 0.000 1.109 46 F CA -0.636 57.460 58.000 0.160 0.000 1.132 46 F CB 1.089 40.227 39.000 0.230 0.000 1.291 46 F HN -0.179 nan 8.300 nan 0.000 0.496 47 E N 0.658 120.989 120.200 0.219 0.000 2.219 47 E HA -0.184 4.186 4.350 0.033 0.000 0.198 47 E C 2.162 178.882 176.600 0.200 0.000 0.998 47 E CA 1.889 58.387 56.400 0.163 0.000 0.818 47 E CB -0.226 29.539 29.700 0.109 0.000 0.741 47 E HN 0.693 nan 8.360 nan 0.000 0.477 48 T N -1.847 112.854 114.554 0.244 0.000 3.055 48 T HA 0.024 4.394 4.350 0.033 0.000 0.265 48 T C 1.931 176.806 174.700 0.291 0.000 1.111 48 T CA 0.447 62.687 62.100 0.233 0.000 1.118 48 T CB -0.079 68.908 68.868 0.199 0.000 0.909 48 T HN 0.085 nan 8.240 nan 0.000 0.501 49 L N -0.671 120.754 121.223 0.337 0.000 2.638 49 L HA 0.381 4.740 4.340 0.033 0.000 0.232 49 L C 1.159 178.236 176.870 0.344 0.000 1.099 49 L CA -0.360 54.703 54.840 0.371 0.000 0.883 49 L CB -0.054 42.216 42.059 0.352 0.000 1.136 49 L HN 0.107 nan 8.230 nan 0.000 0.492 50 K N 1.099 121.642 120.400 0.237 0.000 2.451 50 K HA 0.219 4.558 4.320 0.033 0.000 0.280 50 K C 1.061 177.604 176.600 -0.096 0.000 1.020 50 K CA 1.014 57.361 56.287 0.100 0.000 1.008 50 K CB 0.452 33.001 32.500 0.082 0.000 0.917 50 K HN 0.195 nan 8.250 nan 0.000 0.478 51 G N 2.883 111.610 108.800 -0.121 0.000 2.175 51 G HA2 -0.188 3.792 3.960 0.033 0.000 0.244 51 G HA3 -0.188 3.792 3.960 0.033 0.000 0.244 51 G C -0.345 174.343 174.900 -0.352 0.000 0.982 51 G CA -0.064 44.883 45.100 -0.256 0.000 0.641 51 G HN 0.755 nan 8.290 nan 0.000 0.527 52 H N 0.449 119.552 119.070 0.056 0.000 2.569 52 H HA 0.464 5.033 4.556 0.022 0.000 0.357 52 H C -2.476 172.874 175.328 0.037 0.000 1.153 52 H CA -1.900 54.175 56.048 0.045 0.000 1.193 52 H CB 1.578 31.372 29.762 0.053 0.000 1.602 52 H HN 0.053 nan 8.280 nan 0.000 0.523 53 P HA -0.090 nan 4.420 nan 0.000 0.266 53 P C 1.164 178.510 177.300 0.076 0.000 1.195 53 P CA -0.300 62.847 63.100 0.079 0.000 0.768 53 P CB 0.856 32.589 31.700 0.056 0.000 0.838 54 L N 3.039 124.289 121.223 0.045 0.000 2.042 54 L HA -0.194 4.166 4.340 0.033 0.000 0.210 54 L C 1.337 178.225 176.870 0.029 0.000 1.076 54 L CA 2.099 56.958 54.840 0.031 0.000 0.749 54 L CB -1.044 40.996 42.059 -0.032 0.000 0.893 54 L HN 0.277 nan 8.230 nan 0.000 0.432 55 D N -0.757 119.670 120.400 0.047 0.000 2.312 55 D HA -0.178 4.482 4.640 0.033 0.000 0.211 55 D C 2.010 178.288 176.300 -0.036 0.000 0.964 55 D CA 0.969 54.982 54.000 0.022 0.000 0.877 55 D CB 0.135 40.953 40.800 0.030 0.000 0.924 55 D HN 0.634 nan 8.370 nan 0.000 0.515 56 E N 0.436 120.627 120.200 -0.015 0.000 2.230 56 E HA -0.095 4.275 4.350 0.033 0.000 0.192 56 E C 1.766 178.324 176.600 -0.070 0.000 0.987 56 E CA 0.589 56.971 56.400 -0.030 0.000 0.841 56 E CB 0.417 30.125 29.700 0.014 0.000 0.783 56 E HN 0.193 nan 8.360 nan 0.000 0.481 57 V N -1.105 118.767 119.914 -0.069 0.000 3.644 57 V HA 0.084 4.224 4.120 0.033 0.000 0.267 57 V C 2.003 177.938 176.094 -0.266 0.000 1.277 57 V CA 0.659 62.913 62.300 -0.078 0.000 1.096 57 V CB -0.035 31.828 31.823 0.068 0.000 0.828 57 V HN 0.171 nan 8.190 nan 0.000 0.446 58 K N 0.750 120.866 120.400 -0.474 0.000 2.209 58 K HA -0.139 4.201 4.320 0.033 0.000 0.204 58 K C 1.033 177.222 176.600 -0.686 0.000 1.048 58 K CA 1.997 57.652 56.287 -1.053 0.000 0.940 58 K CB -0.375 31.759 32.500 -0.610 0.000 0.729 58 K HN 0.459 nan 8.250 nan 0.000 0.451 59 D N 1.761 121.974 120.400 -0.311 0.000 2.363 59 D HA -0.004 4.656 4.640 0.033 0.000 0.214 59 D C 0.279 176.548 176.300 -0.052 0.000 1.093 59 D CA 0.415 54.324 54.000 -0.151 0.000 0.837 59 D CB 0.584 41.309 40.800 -0.125 0.000 0.948 59 D HN 0.429 nan 8.370 nan 0.000 0.507 60 T N -2.589 111.952 114.554 -0.021 0.000 2.874 60 T HA 0.499 4.869 4.350 0.033 0.000 0.281 60 T C 1.516 176.280 174.700 0.107 0.000 0.994 60 T CA -0.387 61.735 62.100 0.037 0.000 1.015 60 T CB 2.194 71.081 68.868 0.032 0.000 1.028 60 T HN -0.101 nan 8.240 nan 0.000 0.523 61 A N 1.843 124.708 122.820 0.074 0.000 1.933 61 A HA -0.086 4.253 4.320 0.033 0.000 0.218 61 A C 2.249 179.892 177.584 0.099 0.000 1.175 61 A CA 1.399 53.482 52.037 0.076 0.000 0.628 61 A CB -1.128 17.900 19.000 0.046 0.000 0.814 61 A HN 0.843 nan 8.150 nan 0.000 0.444 62 N N -0.610 118.156 118.700 0.109 0.000 2.061 62 N HA -0.186 4.573 4.740 0.033 0.000 0.193 62 N C 1.398 176.996 175.510 0.148 0.000 1.030 62 N CA 1.748 54.869 53.050 0.117 0.000 0.856 62 N CB -0.724 37.841 38.487 0.130 0.000 1.023 62 N HN 0.587 nan 8.380 nan 0.000 0.424 63 F N 1.591 121.579 119.950 0.064 0.000 2.134 63 F HA -0.084 4.460 4.527 0.029 0.000 0.299 63 F C 1.943 177.797 175.800 0.089 0.000 1.097 63 F CA 1.372 59.447 58.000 0.125 0.000 1.264 63 F CB 0.071 39.156 39.000 0.140 0.000 1.001 63 F HN -0.072 nan 8.300 nan 0.000 0.479 64 K N -0.141 120.409 120.400 0.250 0.000 2.155 64 K HA -0.112 4.228 4.320 0.033 0.000 0.203 64 K C 1.878 178.456 176.600 -0.037 0.000 1.052 64 K CA 1.183 57.537 56.287 0.111 0.000 0.948 64 K CB -0.387 32.197 32.500 0.140 0.000 0.728 64 K HN 0.265 nan 8.250 nan 0.000 0.448 65 L N 1.585 122.795 121.223 -0.022 0.000 2.017 65 L HA -0.137 4.223 4.340 0.033 0.000 0.208 65 L C 1.826 178.623 176.870 -0.123 0.000 1.073 65 L CA 1.607 56.420 54.840 -0.044 0.000 0.745 65 L CB -0.223 41.833 42.059 -0.004 0.000 0.894 65 L HN 0.114 nan 8.230 nan 0.000 0.432 66 I N -0.384 120.052 120.570 -0.223 0.000 2.179 66 I HA -0.276 3.914 4.170 0.033 0.000 0.242 66 I C 2.616 178.364 176.117 -0.614 0.000 1.088 66 I CA 1.197 62.252 61.300 -0.409 0.000 1.357 66 I CB -0.714 36.904 38.000 -0.638 0.000 1.051 66 I HN 0.362 nan 8.210 nan 0.000 0.409 67 A N 0.935 123.299 122.820 -0.760 0.000 1.908 67 A HA -0.145 4.195 4.320 0.033 0.000 0.218 67 A C 2.428 179.890 177.584 -0.203 0.000 1.181 67 A CA 2.005 53.678 52.037 -0.607 0.000 0.627 67 A CB -1.452 17.306 19.000 -0.402 0.000 0.818 67 A HN 0.476 nan 8.150 nan 0.000 0.445 68 G N 0.227 108.941 108.800 -0.143 0.000 2.408 68 G HA2 -0.225 3.755 3.960 0.033 0.000 0.217 68 G HA3 -0.225 3.755 3.960 0.033 0.000 0.217 68 G C 1.706 176.631 174.900 0.041 0.000 1.150 68 G CA 1.018 46.104 45.100 -0.023 0.000 0.776 68 G HN 0.759 nan 8.290 nan 0.000 0.542 69 R N 0.124 120.612 120.500 -0.018 0.000 2.115 69 R HA 0.165 4.525 4.340 0.033 0.000 0.226 69 R C 2.290 178.589 176.300 -0.002 0.000 1.100 69 R CA 1.018 57.116 56.100 -0.003 0.000 0.980 69 R CB -0.584 29.704 30.300 -0.019 0.000 0.875 69 R HN 0.364 nan 8.270 nan 0.000 0.445 70 I N 0.568 121.140 120.570 0.004 0.000 2.179 70 I HA -0.240 3.950 4.170 0.033 0.000 0.242 70 I C 1.863 178.027 176.117 0.079 0.000 1.088 70 I CA 1.466 62.764 61.300 -0.004 0.000 1.357 70 I CB -0.265 37.785 38.000 0.083 0.000 1.051 70 I HN 0.054 nan 8.210 nan 0.000 0.409 71 F N 0.742 120.750 119.950 0.096 0.000 2.325 71 F HA -0.127 4.419 4.527 0.032 0.000 0.299 71 F C 2.640 178.595 175.800 0.259 0.000 1.090 71 F CA 1.171 59.348 58.000 0.294 0.000 1.392 71 F CB -0.948 38.206 39.000 0.256 0.000 1.053 71 F HN -0.017 nan 8.300 nan 0.000 0.521 72 T N 0.526 115.233 114.554 0.256 0.000 2.821 72 T HA -0.127 4.243 4.350 0.033 0.000 0.267 72 T C 2.192 176.921 174.700 0.049 0.000 1.046 72 T CA 0.986 63.183 62.100 0.162 0.000 1.139 72 T CB -0.166 68.757 68.868 0.091 0.000 0.871 72 T HN 0.007 nan 8.240 nan 0.000 0.454 73 I N 0.753 121.267 120.570 -0.094 0.000 2.142 73 I HA -0.093 4.096 4.170 0.033 0.000 0.240 73 I C 2.085 178.004 176.117 -0.330 0.000 1.078 73 I CA 1.514 62.655 61.300 -0.264 0.000 1.343 73 I CB -1.234 36.496 38.000 -0.451 0.000 1.046 73 I HN 0.198 nan 8.210 nan 0.000 0.405 74 F N 1.283 121.069 119.950 -0.272 0.000 2.171 74 F HA -0.212 4.334 4.527 0.033 0.000 0.300 74 F C 2.393 177.915 175.800 -0.463 0.000 1.090 74 F CA 1.564 59.262 58.000 -0.504 0.000 1.293 74 F CB -0.953 37.626 39.000 -0.703 0.000 1.013 74 F HN 0.166 nan 8.300 nan 0.000 0.486 75 D N -0.107 120.369 120.400 0.126 0.000 2.117 75 D HA -0.178 4.482 4.640 0.033 0.000 0.197 75 D C 1.886 178.266 176.300 0.133 0.000 0.987 75 D CA 1.361 55.562 54.000 0.336 0.000 0.829 75 D CB -0.156 40.993 40.800 0.582 0.000 0.961 75 D HN 0.011 nan 8.370 nan 0.000 0.460 76 N N -0.646 118.088 118.700 0.056 0.000 2.331 76 N HA -0.083 4.676 4.740 0.033 0.000 0.180 76 N C 1.758 177.254 175.510 -0.022 0.000 1.019 76 N CA 0.446 53.508 53.050 0.019 0.000 0.881 76 N CB -0.537 37.940 38.487 -0.017 0.000 0.972 76 N HN 0.319 nan 8.380 nan 0.000 0.435 77 C N -0.113 119.131 119.300 -0.092 0.000 2.446 77 C HA 0.022 4.502 4.460 0.033 0.000 0.277 77 C C 2.764 177.822 174.990 0.113 0.000 1.275 77 C CA 0.277 59.270 59.018 -0.042 0.000 1.727 77 C CB -0.807 26.836 27.740 -0.161 0.000 2.010 77 C HN 0.205 nan 8.230 nan 0.000 0.486 78 V N 0.971 120.847 119.914 -0.064 0.000 2.427 78 V HA -0.199 3.940 4.120 0.033 0.000 0.248 78 V C 2.378 178.488 176.094 0.027 0.000 1.051 78 V CA 1.685 63.946 62.300 -0.067 0.000 1.048 78 V CB -0.591 31.079 31.823 -0.256 0.000 0.666 78 V HN 0.571 nan 8.190 nan 0.000 0.456 79 K N 0.335 120.761 120.400 0.044 0.000 2.209 79 K HA -0.145 4.195 4.320 0.033 0.000 0.204 79 K C 1.301 177.940 176.600 0.064 0.000 1.048 79 K CA 1.621 57.940 56.287 0.054 0.000 0.940 79 K CB -0.216 32.325 32.500 0.068 0.000 0.729 79 K HN 0.491 nan 8.250 nan 0.000 0.451 80 N N 0.024 118.784 118.700 0.100 0.000 2.230 80 N HA 0.036 4.795 4.740 0.033 0.000 0.202 80 N C -0.852 174.736 175.510 0.130 0.000 1.119 80 N CA -0.144 52.985 53.050 0.131 0.000 0.851 80 N CB 0.740 39.334 38.487 0.179 0.000 0.990 80 N HN -0.167 nan 8.380 nan 0.000 0.497 81 V N 0.643 120.598 119.914 0.070 0.000 2.540 81 V HA 0.176 4.315 4.120 0.033 0.000 0.297 81 V C 1.467 177.548 176.094 -0.021 0.000 1.024 81 V CA 1.128 63.406 62.300 -0.036 0.000 1.105 81 V CB 0.257 32.053 31.823 -0.045 0.000 0.938 81 V HN 0.599 nan 8.190 nan 0.000 0.482 82 G N 4.367 113.141 108.800 -0.044 0.000 2.194 82 G HA2 -0.267 3.713 3.960 0.033 0.000 0.236 82 G HA3 -0.267 3.713 3.960 0.033 0.000 0.236 82 G C 0.149 175.055 174.900 0.009 0.000 0.987 82 G CA 0.211 45.302 45.100 -0.015 0.000 0.635 82 G HN 0.817 nan 8.290 nan 0.000 0.520 83 N N 0.270 118.987 118.700 0.028 0.000 2.716 83 N HA 0.393 5.152 4.740 0.033 0.000 0.253 83 N C 0.538 176.093 175.510 0.075 0.000 1.170 83 N CA -0.290 52.788 53.050 0.046 0.000 0.807 83 N CB 0.641 39.160 38.487 0.054 0.000 1.183 83 N HN -0.039 nan 8.380 nan 0.000 0.524 84 D N 1.595 122.023 120.400 0.046 0.000 2.104 84 D HA -0.202 4.457 4.640 0.033 0.000 0.194 84 D C 1.611 177.915 176.300 0.008 0.000 0.994 84 D CA 1.265 55.279 54.000 0.023 0.000 0.830 84 D CB 0.270 41.022 40.800 -0.081 0.000 0.959 84 D HN 0.552 nan 8.370 nan 0.000 0.452 85 K N 0.273 120.673 120.400 0.001 0.000 2.057 85 K HA -0.082 4.258 4.320 0.033 0.000 0.207 85 K C 2.086 178.705 176.600 0.031 0.000 1.049 85 K CA 1.459 57.752 56.287 0.010 0.000 0.931 85 K CB -0.272 32.233 32.500 0.007 0.000 0.714 85 K HN 0.134 nan 8.250 nan 0.000 0.440 86 G N 0.350 109.181 108.800 0.052 0.000 2.402 86 G HA2 -0.259 3.720 3.960 0.033 0.000 0.216 86 G HA3 -0.259 3.720 3.960 0.033 0.000 0.216 86 G C 1.318 176.257 174.900 0.065 0.000 1.162 86 G CA 0.512 45.641 45.100 0.049 0.000 0.777 86 G HN 0.380 nan 8.290 nan 0.000 0.539 87 F N 1.341 121.264 119.950 -0.047 0.000 2.095 87 F HA -0.104 4.443 4.527 0.034 0.000 0.298 87 F C 2.966 178.693 175.800 -0.121 0.000 1.104 87 F CA 2.121 60.088 58.000 -0.054 0.000 1.232 87 F CB -0.134 38.874 39.000 0.012 0.000 0.987 87 F HN 0.182 nan 8.300 nan 0.000 0.475 88 Q N -0.249 119.559 119.800 0.014 0.000 2.167 88 Q HA -0.223 4.137 4.340 0.033 0.000 0.202 88 Q C 2.068 177.940 176.000 -0.214 0.000 0.970 88 Q CA 1.617 57.283 55.803 -0.230 0.000 0.855 88 Q CB -0.204 28.401 28.738 -0.222 0.000 0.911 88 Q HN 0.190 nan 8.270 nan 0.000 0.438 89 K N 0.518 120.856 120.400 -0.104 0.000 2.103 89 K HA -0.083 4.257 4.320 0.033 0.000 0.204 89 K C 1.755 178.276 176.600 -0.132 0.000 1.052 89 K CA 0.885 57.126 56.287 -0.077 0.000 0.945 89 K CB -0.386 32.094 32.500 -0.033 0.000 0.722 89 K HN 0.006 nan 8.250 nan 0.000 0.443 90 V N 1.160 120.966 119.914 -0.180 0.000 2.287 90 V HA -0.272 3.868 4.120 0.033 0.000 0.248 90 V C 2.260 178.186 176.094 -0.281 0.000 1.053 90 V CA 2.142 64.314 62.300 -0.213 0.000 1.027 90 V CB -0.375 31.296 31.823 -0.253 0.000 0.646 90 V HN 0.301 nan 8.190 nan 0.000 0.447 91 I N 0.122 120.438 120.570 -0.423 0.000 2.202 91 I HA -0.181 4.009 4.170 0.033 0.000 0.242 91 I C 2.691 178.628 176.117 -0.299 0.000 1.091 91 I CA 1.319 62.312 61.300 -0.512 0.000 1.368 91 I CB -0.708 36.796 38.000 -0.826 0.000 1.058 91 I HN 0.273 nan 8.210 nan 0.000 0.410 92 A N 0.744 123.430 122.820 -0.224 0.000 1.917 92 A HA -0.273 4.067 4.320 0.033 0.000 0.219 92 A C 1.922 179.470 177.584 -0.061 0.000 1.182 92 A CA 2.318 54.298 52.037 -0.094 0.000 0.633 92 A CB -0.659 18.333 19.000 -0.014 0.000 0.819 92 A HN 0.367 nan 8.150 nan 0.000 0.448 93 D N -0.538 119.818 120.400 -0.074 0.000 2.264 93 D HA -0.093 4.566 4.640 0.033 0.000 0.208 93 D C 1.780 178.066 176.300 -0.023 0.000 0.966 93 D CA 1.727 55.701 54.000 -0.043 0.000 0.864 93 D CB -0.218 40.553 40.800 -0.048 0.000 0.933 93 D HN 0.687 nan 8.370 nan 0.000 0.499 94 M N -0.714 118.863 119.600 -0.038 0.000 2.502 94 M HA 0.160 4.659 4.480 0.033 0.000 0.243 94 M C 1.687 178.105 176.300 0.196 0.000 1.130 94 M CA 0.488 55.808 55.300 0.033 0.000 1.055 94 M CB -0.178 32.392 32.600 -0.050 0.000 1.457 94 M HN -0.122 nan 8.290 nan 0.000 0.488 95 S N 0.224 116.013 115.700 0.147 0.000 2.428 95 S HA 0.087 4.576 4.470 0.033 0.000 0.230 95 S C 2.073 176.803 174.600 0.216 0.000 1.014 95 S CA 0.760 59.107 58.200 0.245 0.000 0.957 95 S CB -1.570 61.642 63.200 0.019 0.000 0.784 95 S HN 0.591 nan 8.310 nan 0.000 0.499 96 G N 3.100 111.964 108.800 0.106 0.000 2.491 96 G HA2 -0.144 3.836 3.960 0.033 0.000 0.218 96 G HA3 -0.144 3.836 3.960 0.033 0.000 0.218 96 G C -0.612 174.303 174.900 0.025 0.000 1.180 96 G CA 1.043 46.170 45.100 0.045 0.000 0.774 96 G HN 0.554 nan 8.290 nan 0.000 0.562 97 P HA -0.021 nan 4.420 nan 0.000 0.222 97 P C 0.820 177.991 177.300 -0.215 0.000 1.147 97 P CA 1.094 64.104 63.100 -0.150 0.000 0.790 97 P CB -0.056 31.504 31.700 -0.234 0.000 0.780 98 H N -2.170 116.969 119.070 0.114 0.000 2.486 98 H HA 0.035 4.613 4.556 0.035 0.000 0.287 98 H C 1.820 177.198 175.328 0.083 0.000 1.010 98 H CA 0.356 56.510 56.048 0.176 0.000 1.324 98 H CB -0.753 29.202 29.762 0.322 0.000 1.446 98 H HN -0.176 nan 8.280 nan 0.000 0.537 99 V N 1.076 121.052 119.914 0.103 0.000 2.370 99 V HA -0.315 3.824 4.120 0.033 0.000 0.252 99 V C 2.434 178.552 176.094 0.040 0.000 1.068 99 V CA 1.938 64.257 62.300 0.031 0.000 1.061 99 V CB -0.905 30.916 31.823 -0.003 0.000 0.656 99 V HN 0.591 nan 8.190 nan 0.000 0.455 100 A N -0.819 122.020 122.820 0.031 0.000 2.169 100 A HA 0.085 4.424 4.320 0.033 0.000 0.212 100 A C 1.289 178.885 177.584 0.020 0.000 1.153 100 A CA 0.422 52.468 52.037 0.014 0.000 0.756 100 A CB -0.092 18.906 19.000 -0.003 0.000 0.813 100 A HN 0.545 nan 8.150 nan 0.000 0.471 101 R N -0.382 120.144 120.500 0.044 0.000 2.854 101 R HA 0.391 4.751 4.340 0.033 0.000 0.271 101 R C -2.642 173.691 176.300 0.054 0.000 0.996 101 R CA -2.042 54.078 56.100 0.034 0.000 0.961 101 R CB 0.924 31.232 30.300 0.014 0.000 1.182 101 R HN -0.039 nan 8.270 nan 0.000 0.479 102 P HA 0.151 nan 4.420 nan 0.000 0.226 102 P C -0.784 176.528 177.300 0.019 0.000 1.783 102 P CA 0.375 63.488 63.100 0.022 0.000 0.980 102 P CB -0.253 31.450 31.700 0.004 0.000 1.967 103 I N 1.027 121.630 120.570 0.056 0.000 2.406 103 I HA 0.236 4.425 4.170 0.033 0.000 0.290 103 I C 1.055 177.197 176.117 0.042 0.000 0.999 103 I CA -0.682 60.618 61.300 -0.000 0.000 1.124 103 I CB 2.177 40.165 38.000 -0.020 0.000 1.289 103 I HN 0.015 nan 8.210 nan 0.000 0.441 104 T N 0.001 114.547 114.554 -0.013 0.000 2.874 104 T HA 0.261 4.631 4.350 0.033 0.000 0.281 104 T C 1.093 175.923 174.700 0.216 0.000 0.994 104 T CA -0.264 61.887 62.100 0.086 0.000 1.015 104 T CB 0.851 69.739 68.868 0.033 0.000 1.028 104 T HN 0.558 nan 8.240 nan 0.000 0.523 105 H N 0.903 120.046 119.070 0.122 0.000 2.421 105 H HA -0.034 4.541 4.556 0.032 0.000 0.298 105 H C 2.423 177.862 175.328 0.185 0.000 1.087 105 H CA 0.663 56.859 56.048 0.246 0.000 1.330 105 H CB -0.334 29.409 29.762 -0.033 0.000 1.388 105 H HN 0.888 nan 8.280 nan 0.000 0.526 106 G N 0.265 109.177 108.800 0.187 0.000 2.440 106 G HA2 -0.286 3.694 3.960 0.033 0.000 0.218 106 G HA3 -0.286 3.694 3.960 0.033 0.000 0.218 106 G C 1.890 176.809 174.900 0.032 0.000 1.154 106 G CA 1.002 46.149 45.100 0.078 0.000 0.767 106 G HN 0.279 nan 8.290 nan 0.000 0.552 107 S N 0.063 115.766 115.700 0.006 0.000 2.368 107 S HA -0.096 4.394 4.470 0.033 0.000 0.225 107 S C 2.123 176.775 174.600 0.087 0.000 1.030 107 S CA 1.293 59.493 58.200 -0.001 0.000 0.999 107 S CB -0.397 62.740 63.200 -0.105 0.000 0.844 107 S HN 0.484 nan 8.310 nan 0.000 0.459 108 Y N 2.309 122.779 120.300 0.283 0.000 2.200 108 Y HA -0.011 4.558 4.550 0.032 0.000 0.290 108 Y C 2.383 178.348 175.900 0.107 0.000 1.137 108 Y CA 0.612 58.899 58.100 0.311 0.000 1.163 108 Y CB -0.726 38.078 38.460 0.573 0.000 0.988 108 Y HN 0.211 nan 8.280 nan 0.000 0.518 109 N N 0.024 118.807 118.700 0.139 0.000 2.270 109 N HA -0.135 4.625 4.740 0.033 0.000 0.181 109 N C 1.237 176.723 175.510 -0.040 0.000 1.016 109 N CA 1.331 54.336 53.050 -0.075 0.000 0.870 109 N CB -0.401 38.055 38.487 -0.052 0.000 0.979 109 N HN 0.352 nan 8.380 nan 0.000 0.431 110 D N 0.633 120.998 120.400 -0.059 0.000 2.117 110 D HA -0.103 4.557 4.640 0.033 0.000 0.197 110 D C 2.021 178.344 176.300 0.038 0.000 0.987 110 D CA 0.371 54.246 54.000 -0.209 0.000 0.829 110 D CB -0.264 40.055 40.800 -0.801 0.000 0.961 110 D HN 0.127 nan 8.370 nan 0.000 0.460 111 L N 1.273 122.530 121.223 0.057 0.000 2.017 111 L HA -0.115 4.245 4.340 0.033 0.000 0.208 111 L C 2.286 179.173 176.870 0.029 0.000 1.073 111 L CA 1.640 56.379 54.840 -0.169 0.000 0.745 111 L CB -0.475 41.357 42.059 -0.379 0.000 0.894 111 L HN -0.128 nan 8.230 nan 0.000 0.432 112 R N -0.650 119.896 120.500 0.077 0.000 2.103 112 R HA -0.169 4.191 4.340 0.033 0.000 0.242 112 R C 2.104 178.471 176.300 0.112 0.000 1.142 112 R CA 1.651 57.798 56.100 0.078 0.000 0.960 112 R CB -0.831 29.477 30.300 0.014 0.000 0.858 112 R HN 0.550 nan 8.270 nan 0.000 0.439 113 G N -0.178 108.688 108.800 0.110 0.000 2.408 113 G HA2 -0.153 3.827 3.960 0.033 0.000 0.217 113 G HA3 -0.153 3.827 3.960 0.033 0.000 0.217 113 G C 1.393 176.432 174.900 0.232 0.000 1.150 113 G CA 0.674 45.874 45.100 0.166 0.000 0.776 113 G HN 0.230 nan 8.290 nan 0.000 0.542 114 V N 1.139 121.204 119.914 0.252 0.000 2.427 114 V HA -0.105 4.035 4.120 0.033 0.000 0.248 114 V C 2.749 178.960 176.094 0.196 0.000 1.051 114 V CA 1.210 63.669 62.300 0.265 0.000 1.048 114 V CB -0.335 31.707 31.823 0.365 0.000 0.666 114 V HN 0.380 nan 8.190 nan 0.000 0.456 115 I N -1.022 119.654 120.570 0.177 0.000 2.163 115 I HA -0.304 3.886 4.170 0.033 0.000 0.243 115 I C 2.432 178.598 176.117 0.082 0.000 1.085 115 I CA 2.100 63.479 61.300 0.132 0.000 1.347 115 I CB -0.441 37.575 38.000 0.025 0.000 1.044 115 I HN 0.319 nan 8.210 nan 0.000 0.408 116 Y N 1.961 122.274 120.300 0.021 0.000 2.181 116 Y HA -0.309 4.261 4.550 0.032 0.000 0.288 116 Y C 2.225 178.068 175.900 -0.096 0.000 1.146 116 Y CA 1.850 59.938 58.100 -0.019 0.000 1.164 116 Y CB -0.286 38.217 38.460 0.072 0.000 0.982 116 Y HN 0.212 nan 8.280 nan 0.000 0.515 117 D N -0.890 119.539 120.400 0.047 0.000 2.144 117 D HA -0.174 4.486 4.640 0.033 0.000 0.199 117 D C 2.389 178.437 176.300 -0.420 0.000 0.984 117 D CA 1.698 55.644 54.000 -0.090 0.000 0.834 117 D CB -0.562 40.270 40.800 0.052 0.000 0.955 117 D HN 0.471 nan 8.370 nan 0.000 0.465 118 S N -0.572 114.947 115.700 -0.303 0.000 2.481 118 S HA -0.038 4.451 4.470 0.033 0.000 0.231 118 S C 1.840 176.119 174.600 -0.534 0.000 0.996 118 S CA 0.416 58.392 58.200 -0.373 0.000 0.942 118 S CB -0.203 62.952 63.200 -0.075 0.000 0.768 118 S HN 0.184 nan 8.310 nan 0.000 0.520 119 M N -0.024 119.258 119.600 -0.530 0.000 2.510 119 M HA 0.207 4.707 4.480 0.033 0.000 0.256 119 M C -0.260 175.811 176.300 -0.382 0.000 1.132 119 M CA 0.143 55.169 55.300 -0.457 0.000 1.105 119 M CB -0.415 31.846 32.600 -0.565 0.000 1.375 119 M HN 0.342 nan 8.290 nan 0.000 0.477 120 H N 0.683 119.587 119.070 -0.277 0.000 2.506 120 H HA -0.137 4.439 4.556 0.033 0.000 0.323 120 H C -0.736 174.449 175.328 -0.238 0.000 1.076 120 H CA -0.067 55.851 56.048 -0.218 0.000 1.108 120 H CB -2.099 27.580 29.762 -0.139 0.000 1.569 120 H HN 0.341 nan 8.280 nan 0.000 0.399 121 L N 1.246 122.309 121.223 -0.267 0.000 2.418 121 L HA 0.194 4.554 4.340 0.033 0.000 0.265 121 L C 1.064 177.900 176.870 -0.057 0.000 1.143 121 L CA -0.728 53.995 54.840 -0.194 0.000 0.809 121 L CB 0.560 42.473 42.059 -0.243 0.000 1.124 121 L HN 0.386 nan 8.230 nan 0.000 0.456 122 D N -0.290 120.120 120.400 0.016 0.000 2.398 122 D HA 0.029 4.689 4.640 0.033 0.000 0.247 122 D C 0.981 177.361 176.300 0.134 0.000 1.227 122 D CA -0.267 53.782 54.000 0.083 0.000 0.980 122 D CB 0.624 41.489 40.800 0.108 0.000 1.106 122 D HN 0.525 nan 8.370 nan 0.000 0.493 123 S N -1.129 114.645 115.700 0.123 0.000 2.453 123 S HA -0.139 4.351 4.470 0.033 0.000 0.231 123 S C 1.673 176.347 174.600 0.122 0.000 1.005 123 S CA 0.949 59.228 58.200 0.132 0.000 0.949 123 S CB -0.875 62.385 63.200 0.100 0.000 0.774 123 S HN 0.571 nan 8.310 nan 0.000 0.510 124 T N 1.671 116.286 114.554 0.101 0.000 2.701 124 T HA -0.040 4.330 4.350 0.033 0.000 0.263 124 T C 1.557 176.269 174.700 0.020 0.000 1.040 124 T CA 1.825 63.944 62.100 0.033 0.000 1.147 124 T CB -0.536 68.315 68.868 -0.029 0.000 0.865 124 T HN 0.607 nan 8.240 nan 0.000 0.426 125 H N 0.419 119.532 119.070 0.072 0.000 2.387 125 H HA 0.109 4.684 4.556 0.033 0.000 0.299 125 H C 2.511 177.938 175.328 0.166 0.000 1.090 125 H CA 1.354 57.458 56.048 0.093 0.000 1.332 125 H CB -0.615 29.173 29.762 0.042 0.000 1.386 125 H HN 0.399 nan 8.280 nan 0.000 0.516 126 G N 0.096 109.071 108.800 0.291 0.000 2.422 126 G HA2 -0.250 3.730 3.960 0.033 0.000 0.218 126 G HA3 -0.250 3.730 3.960 0.033 0.000 0.218 126 G C 1.909 177.035 174.900 0.377 0.000 1.146 126 G CA 0.812 46.154 45.100 0.404 0.000 0.769 126 G HN 0.522 nan 8.290 nan 0.000 0.547 127 A N 1.219 124.170 122.820 0.219 0.000 1.877 127 A HA 0.270 4.610 4.320 0.033 0.000 0.216 127 A C 2.825 180.470 177.584 0.101 0.000 1.186 127 A CA 2.272 54.385 52.037 0.127 0.000 0.620 127 A CB -0.820 18.221 19.000 0.069 0.000 0.822 127 A HN 0.760 nan 8.150 nan 0.000 0.443 128 A N -1.356 121.530 122.820 0.110 0.000 1.902 128 A HA -0.183 4.156 4.320 0.033 0.000 0.217 128 A C 2.136 179.790 177.584 0.118 0.000 1.181 128 A CA 1.345 53.426 52.037 0.073 0.000 0.623 128 A CB -0.942 18.095 19.000 0.063 0.000 0.818 128 A HN 0.854 nan 8.150 nan 0.000 0.443 129 W N 1.075 122.410 121.300 0.059 0.000 2.358 129 W HA -0.179 4.501 4.660 0.032 0.000 0.303 129 W C 1.489 178.034 176.519 0.043 0.000 1.208 129 W CA 1.815 59.200 57.345 0.067 0.000 1.274 129 W CB -0.267 29.283 29.460 0.150 0.000 1.138 129 W HN 0.377 nan 8.180 nan 0.000 0.515 130 N N 0.738 119.504 118.700 0.111 0.000 2.309 130 N HA -0.130 4.630 4.740 0.033 0.000 0.182 130 N C 1.623 177.054 175.510 -0.131 0.000 1.018 130 N CA 1.199 54.222 53.050 -0.045 0.000 0.876 130 N CB -0.404 38.085 38.487 0.003 0.000 0.972 130 N HN 0.299 nan 8.380 nan 0.000 0.434 131 K N 0.389 120.715 120.400 -0.123 0.000 2.057 131 K HA -0.053 4.287 4.320 0.033 0.000 0.207 131 K C 1.971 178.405 176.600 -0.276 0.000 1.049 131 K CA 0.742 56.922 56.287 -0.179 0.000 0.931 131 K CB -0.089 32.312 32.500 -0.164 0.000 0.714 131 K HN 0.122 nan 8.250 nan 0.000 0.440 132 M N 0.528 119.927 119.600 -0.335 0.000 2.132 132 M HA -0.115 4.385 4.480 0.033 0.000 0.263 132 M C 1.809 177.929 176.300 -0.300 0.000 1.065 132 M CA 1.604 56.657 55.300 -0.412 0.000 1.122 132 M CB -0.198 32.102 32.600 -0.499 0.000 1.365 132 M HN 0.111 nan 8.290 nan 0.000 0.411 133 M N 0.209 119.563 119.600 -0.410 0.000 2.229 133 M HA -0.146 4.354 4.480 0.033 0.000 0.264 133 M C 1.431 177.802 176.300 0.119 0.000 1.063 133 M CA 1.300 56.478 55.300 -0.204 0.000 1.114 133 M CB -1.552 30.863 32.600 -0.308 0.000 1.387 133 M HN 0.183 nan 8.290 nan 0.000 0.420 134 D N 0.486 120.888 120.400 0.003 0.000 2.144 134 D HA -0.119 4.541 4.640 0.033 0.000 0.199 134 D C 1.731 178.081 176.300 0.083 0.000 0.984 134 D CA 0.961 54.998 54.000 0.061 0.000 0.834 134 D CB -0.305 40.474 40.800 -0.035 0.000 0.955 134 D HN 0.274 nan 8.370 nan 0.000 0.465 135 N N 0.099 118.763 118.700 -0.060 0.000 2.142 135 N HA -0.131 4.629 4.740 0.033 0.000 0.186 135 N C 1.655 177.327 175.510 0.271 0.000 1.023 135 N CA 0.318 53.319 53.050 -0.081 0.000 0.852 135 N CB -0.576 37.541 38.487 -0.616 0.000 0.998 135 N HN 0.207 nan 8.380 nan 0.000 0.424 136 F N 0.539 120.566 119.950 0.128 0.000 2.095 136 F HA -0.169 4.377 4.527 0.032 0.000 0.298 136 F C 1.810 177.411 175.800 -0.333 0.000 1.104 136 F CA 1.453 59.380 58.000 -0.121 0.000 1.232 136 F CB -0.322 38.483 39.000 -0.325 0.000 0.987 136 F HN -0.094 nan 8.300 nan 0.000 0.475 137 F N -1.349 118.621 119.950 0.034 0.000 2.367 137 F HA -0.071 4.475 4.527 0.032 0.000 0.298 137 F C 2.132 177.769 175.800 -0.272 0.000 1.094 137 F CA 1.047 58.878 58.000 -0.283 0.000 1.409 137 F CB -1.083 37.741 39.000 -0.293 0.000 1.064 137 F HN 0.087 nan 8.300 nan 0.000 0.528 138 Y N 0.439 120.759 120.300 0.034 0.000 2.145 138 Y HA -0.241 4.329 4.550 0.033 0.000 0.286 138 Y C 2.256 178.161 175.900 0.010 0.000 1.145 138 Y CA 1.647 59.800 58.100 0.090 0.000 1.148 138 Y CB -0.753 37.789 38.460 0.136 0.000 0.981 138 Y HN -0.131 nan 8.280 nan 0.000 0.507 139 V N -0.051 119.727 119.914 -0.227 0.000 2.295 139 V HA -0.275 3.864 4.120 0.033 0.000 0.246 139 V C 2.196 178.018 176.094 -0.454 0.000 1.049 139 V CA 2.028 63.980 62.300 -0.579 0.000 1.024 139 V CB -1.112 30.274 31.823 -0.729 0.000 0.648 139 V HN 0.480 nan 8.190 nan 0.000 0.447 140 F N 0.212 119.717 119.950 -0.741 0.000 2.102 140 F HA -0.199 4.347 4.527 0.031 0.000 0.298 140 F C 2.325 177.919 175.800 -0.342 0.000 1.105 140 F CA 1.625 59.184 58.000 -0.734 0.000 1.239 140 F CB -0.552 37.760 39.000 -1.147 0.000 0.991 140 F HN 0.167 nan 8.300 nan 0.000 0.474 141 Y N 0.802 120.910 120.300 -0.320 0.000 2.293 141 Y HA -0.107 4.462 4.550 0.032 0.000 0.291 141 Y C 2.497 178.248 175.900 -0.249 0.000 1.137 141 Y CA 0.936 58.843 58.100 -0.321 0.000 1.202 141 Y CB -1.125 37.249 38.460 -0.144 0.000 0.990 141 Y HN 0.121 nan 8.280 nan 0.000 0.537 142 E N -0.840 119.291 120.200 -0.114 0.000 2.077 142 E HA -0.198 4.172 4.350 0.033 0.000 0.193 142 E C 2.387 178.947 176.600 -0.066 0.000 0.989 142 E CA 1.319 57.655 56.400 -0.106 0.000 0.800 142 E CB -0.621 29.020 29.700 -0.099 0.000 0.746 142 E HN 0.400 nan 8.360 nan 0.000 0.452 143 c N 0.646 119.188 118.600 -0.096 0.000 2.446 143 c HA -0.041 4.549 4.570 0.033 0.000 0.277 143 c C 2.826 176.819 174.090 -0.161 0.000 1.275 143 c CA 0.211 56.476 56.329 -0.106 0.000 1.727 143 c CB -1.069 41.365 42.510 -0.127 0.000 2.010 143 c HN 0.382 nan 8.230 nan 0.000 0.486 144 L N 0.551 121.613 121.223 -0.268 0.000 2.131 144 L HA -0.147 4.213 4.340 0.033 0.000 0.210 144 L C 1.566 178.382 176.870 -0.089 0.000 1.092 144 L CA 1.403 56.116 54.840 -0.212 0.000 0.759 144 L CB -0.687 41.214 42.059 -0.264 0.000 0.903 144 L HN 0.335 nan 8.230 nan 0.000 0.435 145 D N -0.116 120.242 120.400 -0.069 0.000 2.328 145 D HA 0.105 4.765 4.640 0.033 0.000 0.226 145 D C 1.448 177.723 176.300 -0.043 0.000 1.066 145 D CA 0.851 54.828 54.000 -0.039 0.000 0.861 145 D CB 0.434 41.221 40.800 -0.022 0.000 0.912 145 D HN 0.363 nan 8.370 nan 0.000 0.521 146 G N 1.396 110.164 108.800 -0.053 0.000 2.136 146 G HA2 -0.325 3.654 3.960 0.033 0.000 0.242 146 G HA3 -0.325 3.654 3.960 0.033 0.000 0.242 146 G C 0.509 175.374 174.900 -0.057 0.000 0.989 146 G CA -0.409 44.662 45.100 -0.048 0.000 0.682 146 G HN 0.358 nan 8.290 nan 0.000 0.522 147 R N -0.789 119.672 120.500 -0.066 0.000 3.026 147 R HA 0.434 4.794 4.340 0.033 0.000 0.317 147 R C 1.095 177.323 176.300 -0.120 0.000 1.278 147 R CA 0.009 56.050 56.100 -0.098 0.000 1.407 147 R CB -0.020 30.221 30.300 -0.099 0.000 1.368 147 R HN 0.263 nan 8.270 nan 0.000 0.612 148 c N -0.534 118.019 118.600 -0.078 0.000 2.735 148 c HA 0.090 4.679 4.570 0.033 0.000 0.271 148 c C 2.272 176.311 174.090 -0.086 0.000 1.281 148 c CA 0.508 56.830 56.329 -0.013 0.000 1.719 148 c CB -0.168 42.346 42.510 0.007 0.000 2.024 148 c HN 0.626 nan 8.230 nan 0.000 0.566 149 S N 1.326 116.947 115.700 -0.130 0.000 2.400 149 S HA -0.248 4.242 4.470 0.033 0.000 0.232 149 S C 1.881 176.366 174.600 -0.192 0.000 1.025 149 S CA 1.838 59.963 58.200 -0.125 0.000 0.993 149 S CB -0.419 62.717 63.200 -0.108 0.000 0.808 149 S HN 0.904 nan 8.310 nan 0.000 0.478 150 Q N -0.380 119.197 119.800 -0.372 0.000 2.364 150 Q HA -0.063 4.297 4.340 0.033 0.000 0.209 150 Q C 0.869 176.589 176.000 -0.466 0.000 0.977 150 Q CA 1.296 56.793 55.803 -0.510 0.000 0.885 150 Q CB -0.368 27.892 28.738 -0.797 0.000 0.941 150 Q HN 0.575 nan 8.270 nan 0.000 0.464 151 F N 0.319 120.221 119.950 -0.081 0.000 2.727 151 F HA 0.349 4.895 4.527 0.032 0.000 0.302 151 F C 0.927 176.677 175.800 -0.084 0.000 1.107 151 F CA -0.627 57.318 58.000 -0.093 0.000 1.277 151 F CB 0.380 39.310 39.000 -0.116 0.000 1.079 151 F HN -0.133 nan 8.300 nan 0.000 0.594 152 S N 0.000 115.740 115.700 0.067 0.000 2.498 152 S HA 0.000 4.490 4.470 0.033 0.000 0.327 152 S CA 0.000 58.215 58.200 0.024 0.000 1.107 152 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 152 S HN 0.000 nan 8.310 nan 0.000 0.517