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 3mmz_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLGALPTAED IDAVVLDFDG TQTDDRVLID SDGREFVSVH RGDGLGIAAL DATA SEQUENCE RKSGLTXLIL STEQNPVVAA RARKLKIPVL HGIDRKDLAL KQWCEEQGIA DATA SEQUENCE PERVLYVGND VNDLPCFALV GWPVAVASAH DVVRGAARAV TTVPGGDGAI DATA SEQUENCE REIASWILGP SLD 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 0.000 174.592 174.600 -0.013 0.000 1.055 2 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 2 S CB 0.000 63.202 63.200 0.004 0.000 0.593 3 L N 5.175 126.383 121.223 -0.026 0.000 2.540 3 L HA 0.495 4.822 4.340 -0.021 0.000 0.276 3 L C 1.509 178.356 176.870 -0.038 0.000 1.212 3 L CA 2.514 57.330 54.840 -0.041 0.000 0.893 3 L CB -0.081 41.956 42.059 -0.037 0.000 1.138 3 L HN 1.280 nan 8.230 nan 0.000 0.491 4 G N 2.935 111.704 108.800 -0.052 0.000 2.184 4 G HA2 -0.239 3.709 3.960 -0.021 0.000 0.264 4 G HA3 -0.239 3.709 3.960 -0.021 0.000 0.264 4 G C 0.571 175.452 174.900 -0.033 0.000 0.975 4 G CA 0.388 45.460 45.100 -0.047 0.000 0.642 4 G HN 1.368 nan 8.290 nan 0.000 0.536 5 A N 0.363 123.185 122.820 0.003 0.000 2.565 5 A HA 0.527 4.834 4.320 -0.021 0.000 0.237 5 A C 0.938 178.564 177.584 0.071 0.000 1.053 5 A CA 0.368 52.421 52.037 0.027 0.000 0.755 5 A CB 0.154 19.201 19.000 0.077 0.000 0.980 5 A HN 0.975 nan 8.150 nan 0.000 0.506 6 L N 3.828 124.976 121.223 -0.126 0.000 2.439 6 L HA 0.269 4.597 4.340 -0.021 0.000 0.269 6 L C -1.599 175.120 176.870 -0.252 0.000 1.179 6 L CA -1.586 53.055 54.840 -0.331 0.000 0.828 6 L CB 0.313 41.922 42.059 -0.750 0.000 1.106 6 L HN 0.550 nan 8.230 nan 0.000 0.467 7 P HA 0.117 nan 4.420 nan 0.000 0.271 7 P C -0.601 176.467 177.300 -0.386 0.000 1.218 7 P CA -0.282 62.281 63.100 -0.894 0.000 0.780 7 P CB 0.900 31.903 31.700 -1.161 0.000 0.901 8 T N -2.438 111.912 114.554 -0.341 0.000 2.905 8 T HA 0.597 4.934 4.350 -0.021 0.000 0.283 8 T C 1.329 175.934 174.700 -0.157 0.000 1.031 8 T CA -0.210 61.793 62.100 -0.162 0.000 1.002 8 T CB 0.989 69.798 68.868 -0.097 0.000 1.200 8 T HN 0.255 nan 8.240 nan 0.000 0.560 9 A N 0.172 122.942 122.820 -0.082 0.000 1.908 9 A HA -0.090 4.217 4.320 -0.021 0.000 0.218 9 A C 2.088 179.635 177.584 -0.061 0.000 1.181 9 A CA 1.872 53.871 52.037 -0.063 0.000 0.627 9 A CB -1.225 17.757 19.000 -0.031 0.000 0.818 9 A HN 0.955 nan 8.150 nan 0.000 0.445 10 E N -0.369 119.800 120.200 -0.052 0.000 2.265 10 E HA -0.165 4.172 4.350 -0.021 0.000 0.196 10 E C 0.835 177.419 176.600 -0.026 0.000 0.996 10 E CA 1.021 57.405 56.400 -0.027 0.000 0.832 10 E CB -0.103 29.590 29.700 -0.011 0.000 0.756 10 E HN 0.590 nan 8.360 nan 0.000 0.491 11 D N 0.229 120.577 120.400 -0.086 0.000 2.305 11 D HA 0.057 4.684 4.640 -0.021 0.000 0.206 11 D C 0.876 177.132 176.300 -0.074 0.000 0.974 11 D CA 0.469 54.423 54.000 -0.076 0.000 0.871 11 D CB 0.432 41.051 40.800 -0.301 0.000 0.947 11 D HN 0.263 nan 8.370 nan 0.000 0.516 12 I N -2.438 118.066 120.570 -0.110 0.000 2.647 12 I HA 0.397 4.555 4.170 -0.021 0.000 0.295 12 I C -0.346 175.773 176.117 0.003 0.000 1.078 12 I CA -0.724 60.541 61.300 -0.058 0.000 1.048 12 I CB 2.578 40.496 38.000 -0.137 0.000 1.239 12 I HN -0.445 nan 8.210 nan 0.000 0.421 13 D N 3.587 124.018 120.400 0.052 0.000 2.449 13 D HA 0.418 5.046 4.640 -0.021 0.000 0.210 13 D C 0.262 176.618 176.300 0.095 0.000 1.094 13 D CA 0.435 54.470 54.000 0.058 0.000 0.846 13 D CB 1.468 42.300 40.800 0.054 0.000 1.003 13 D HN 0.723 nan 8.370 nan 0.000 0.504 14 A N 0.183 123.084 122.820 0.135 0.000 2.574 14 A HA 0.620 4.927 4.320 -0.021 0.000 0.297 14 A C -1.370 176.318 177.584 0.173 0.000 1.062 14 A CA -0.527 51.639 52.037 0.215 0.000 0.686 14 A CB 1.807 21.037 19.000 0.384 0.000 1.285 14 A HN -0.123 nan 8.150 nan 0.000 0.403 15 V N 1.769 121.770 119.914 0.146 0.000 2.483 15 V HA 0.554 4.661 4.120 -0.021 0.000 0.297 15 V C -0.660 175.452 176.094 0.031 0.000 1.027 15 V CA -0.516 61.829 62.300 0.074 0.000 0.855 15 V CB 1.491 33.330 31.823 0.025 0.000 0.995 15 V HN 0.734 nan 8.190 nan 0.000 0.424 16 V N 6.445 126.366 119.914 0.010 0.000 2.495 16 V HA 0.568 4.675 4.120 -0.021 0.000 0.298 16 V C -0.411 175.564 176.094 -0.199 0.000 1.031 16 V CA -0.539 61.719 62.300 -0.071 0.000 0.871 16 V CB 1.920 33.769 31.823 0.043 0.000 0.988 16 V HN 0.659 nan 8.190 nan 0.000 0.432 17 L N 3.196 124.297 121.223 -0.203 0.000 2.333 17 L HA 0.545 4.873 4.340 -0.021 0.000 0.280 17 L C -0.196 176.558 176.870 -0.193 0.000 1.004 17 L CA -0.623 54.070 54.840 -0.246 0.000 0.820 17 L CB 1.910 43.904 42.059 -0.109 0.000 1.247 17 L HN 0.595 nan 8.230 nan 0.000 0.416 18 D N 0.702 120.933 120.400 -0.282 0.000 2.362 18 D HA 0.022 4.649 4.640 -0.021 0.000 0.238 18 D C 0.050 176.386 176.300 0.060 0.000 1.212 18 D CA 0.314 54.286 54.000 -0.047 0.000 0.902 18 D CB 1.012 41.791 40.800 -0.037 0.000 1.180 18 D HN 0.300 nan 8.370 nan 0.000 0.445 19 F N 0.486 120.405 119.950 -0.051 0.000 2.468 19 F HA 0.225 4.741 4.527 -0.019 0.000 0.250 19 F C 0.355 176.137 175.800 -0.029 0.000 0.990 19 F CA 0.121 58.093 58.000 -0.048 0.000 1.043 19 F CB -0.237 38.734 39.000 -0.048 0.000 1.184 19 F HN 0.248 nan 8.300 nan 0.000 0.690 20 D N 0.907 121.269 120.400 -0.063 0.000 2.450 20 D HA 0.282 4.909 4.640 -0.021 0.000 0.247 20 D C 1.089 177.317 176.300 -0.121 0.000 1.162 20 D CA 1.556 55.447 54.000 -0.180 0.000 0.879 20 D CB 0.696 41.502 40.800 0.010 0.000 1.163 20 D HN 0.780 nan 8.370 nan 0.000 0.472 21 G N 2.370 111.077 108.800 -0.155 0.000 2.225 21 G HA2 -0.320 3.628 3.960 -0.021 0.000 0.254 21 G HA3 -0.320 3.628 3.960 -0.021 0.000 0.254 21 G C 1.083 175.927 174.900 -0.094 0.000 0.988 21 G CA 0.702 45.751 45.100 -0.086 0.000 0.625 21 G HN 0.546 nan 8.290 nan 0.000 0.527 22 T N -0.557 113.916 114.554 -0.136 0.000 3.138 22 T HA 0.173 4.510 4.350 -0.021 0.000 0.245 22 T C 1.940 176.544 174.700 -0.160 0.000 0.982 22 T CA 1.228 63.257 62.100 -0.118 0.000 1.134 22 T CB 0.128 68.942 68.868 -0.091 0.000 1.032 22 T HN 0.327 nan 8.240 nan 0.000 0.442 23 Q N 1.421 121.078 119.800 -0.238 0.000 2.319 23 Q HA 0.187 4.514 4.340 -0.021 0.000 0.202 23 Q C 0.580 176.388 176.000 -0.320 0.000 0.896 23 Q CA 0.305 55.957 55.803 -0.252 0.000 0.942 23 Q CB 0.620 29.227 28.738 -0.218 0.000 1.083 23 Q HN 0.535 nan 8.270 nan 0.000 0.510 24 T N -2.833 111.511 114.554 -0.351 0.000 2.865 24 T HA 0.164 4.501 4.350 -0.021 0.000 0.294 24 T C -0.124 174.476 174.700 -0.166 0.000 1.119 24 T CA -0.759 61.179 62.100 -0.271 0.000 1.007 24 T CB 1.529 70.181 68.868 -0.360 0.000 1.225 24 T HN 0.011 nan 8.240 nan 0.000 0.515 25 D N -0.467 119.868 120.400 -0.108 0.000 2.323 25 D HA 0.133 4.761 4.640 -0.021 0.000 0.239 25 D C 0.382 176.648 176.300 -0.057 0.000 1.129 25 D CA 0.017 53.973 54.000 -0.072 0.000 0.865 25 D CB -0.529 40.243 40.800 -0.047 0.000 0.913 25 D HN 0.632 nan 8.370 nan 0.000 0.517 26 D N -0.856 119.500 120.400 -0.073 0.000 2.911 26 D HA -0.177 4.450 4.640 -0.021 0.000 0.199 26 D C -0.216 176.076 176.300 -0.013 0.000 1.041 26 D CA 0.556 54.533 54.000 -0.038 0.000 1.013 26 D CB -0.875 39.922 40.800 -0.005 0.000 1.093 26 D HN 0.362 nan 8.370 nan 0.000 0.431 27 R N -0.506 119.985 120.500 -0.015 0.000 2.500 27 R HA 0.639 4.966 4.340 -0.021 0.000 0.275 27 R C -0.321 175.994 176.300 0.025 0.000 1.051 27 R CA -0.415 55.690 56.100 0.008 0.000 1.088 27 R CB 1.583 31.887 30.300 0.007 0.000 1.063 27 R HN -0.132 nan 8.270 nan 0.000 0.511 28 V N 3.831 123.773 119.914 0.047 0.000 2.569 28 V HA 0.241 4.348 4.120 -0.021 0.000 0.301 28 V C -0.952 175.201 176.094 0.098 0.000 1.044 28 V CA -0.897 61.451 62.300 0.080 0.000 0.874 28 V CB 1.710 33.579 31.823 0.077 0.000 1.002 28 V HN 0.508 nan 8.190 nan 0.000 0.424 29 L N 7.086 128.397 121.223 0.147 0.000 2.331 29 L HA 0.639 4.966 4.340 -0.021 0.000 0.278 29 L C -0.243 176.785 176.870 0.263 0.000 1.106 29 L CA 0.429 55.363 54.840 0.157 0.000 0.824 29 L CB 0.666 42.791 42.059 0.110 0.000 1.142 29 L HN 0.687 nan 8.230 nan 0.000 0.443 30 I N 1.175 121.853 120.570 0.180 0.000 2.689 30 I HA 0.671 4.828 4.170 -0.021 0.000 0.299 30 I C -1.070 175.147 176.117 0.166 0.000 1.059 30 I CA -0.834 60.578 61.300 0.186 0.000 1.055 30 I CB 2.028 40.091 38.000 0.105 0.000 1.243 30 I HN 0.609 nan 8.210 nan 0.000 0.425 31 D N 2.516 123.032 120.400 0.192 0.000 2.569 31 D HA 0.277 4.904 4.640 -0.021 0.000 0.266 31 D C 0.983 177.334 176.300 0.084 0.000 1.164 31 D CA -0.267 53.815 54.000 0.136 0.000 1.071 31 D CB 1.236 42.147 40.800 0.184 0.000 1.183 31 D HN 0.622 nan 8.370 nan 0.000 0.613 32 S N -1.117 114.620 115.700 0.062 0.000 2.442 32 S HA -0.150 4.307 4.470 -0.021 0.000 0.236 32 S C 0.723 175.346 174.600 0.038 0.000 1.007 32 S CA 0.832 59.057 58.200 0.042 0.000 0.965 32 S CB -0.365 62.855 63.200 0.033 0.000 0.773 32 S HN 0.493 nan 8.310 nan 0.000 0.504 33 D N 1.023 121.450 120.400 0.045 0.000 2.339 33 D HA 0.241 4.869 4.640 -0.021 0.000 0.217 33 D C 1.424 177.740 176.300 0.026 0.000 1.050 33 D CA 0.771 54.790 54.000 0.032 0.000 0.856 33 D CB 0.209 41.027 40.800 0.030 0.000 0.922 33 D HN 0.614 nan 8.370 nan 0.000 0.518 34 G N 1.712 110.534 108.800 0.037 0.000 2.141 34 G HA2 -0.304 3.644 3.960 -0.021 0.000 0.242 34 G HA3 -0.304 3.644 3.960 -0.021 0.000 0.242 34 G C 0.367 175.273 174.900 0.010 0.000 0.982 34 G CA -0.380 44.736 45.100 0.028 0.000 0.662 34 G HN 0.248 nan 8.290 nan 0.000 0.527 35 R N 0.695 121.200 120.500 0.009 0.000 2.623 35 R HA 0.382 4.709 4.340 -0.021 0.000 0.271 35 R C 0.155 176.394 176.300 -0.102 0.000 1.043 35 R CA 0.435 56.483 56.100 -0.086 0.000 1.083 35 R CB 0.390 30.635 30.300 -0.093 0.000 0.974 35 R HN 0.503 nan 8.270 nan 0.000 0.436 36 E N 2.332 122.371 120.200 -0.268 0.000 2.212 36 E HA 0.364 4.701 4.350 -0.021 0.000 0.268 36 E C -1.206 175.155 176.600 -0.398 0.000 0.902 36 E CA -0.544 55.766 56.400 -0.150 0.000 0.779 36 E CB 1.541 31.210 29.700 -0.052 0.000 1.172 36 E HN 0.252 nan 8.360 nan 0.000 0.409 37 F N 0.881 120.853 119.950 0.037 0.000 2.578 37 F HA 0.447 4.964 4.527 -0.017 0.000 0.311 37 F C -0.217 175.611 175.800 0.047 0.000 1.094 37 F CA -1.041 56.982 58.000 0.040 0.000 0.923 37 F CB 1.685 40.700 39.000 0.025 0.000 1.230 37 F HN 0.187 nan 8.300 nan 0.000 0.450 38 V N -1.384 118.667 119.914 0.229 0.000 3.040 38 V HA 0.799 4.907 4.120 -0.021 0.000 0.312 38 V C -0.649 175.513 176.094 0.115 0.000 1.115 38 V CA -0.843 61.545 62.300 0.147 0.000 0.998 38 V CB 1.813 33.715 31.823 0.132 0.000 1.042 38 V HN 0.644 nan 8.190 nan 0.000 0.433 39 S N 1.847 117.576 115.700 0.049 0.000 2.442 39 S HA 0.755 5.212 4.470 -0.021 0.000 0.297 39 S C -0.082 174.518 174.600 0.001 0.000 1.131 39 S CA -0.347 57.871 58.200 0.030 0.000 1.092 39 S CB 1.116 64.326 63.200 0.016 0.000 0.998 39 S HN 1.386 nan 8.310 nan 0.000 0.478 40 V N 0.818 120.749 119.914 0.028 0.000 3.177 40 V HA 0.628 4.735 4.120 -0.021 0.000 0.319 40 V C -0.424 175.702 176.094 0.054 0.000 1.125 40 V CA -0.860 61.458 62.300 0.030 0.000 1.029 40 V CB 1.673 33.541 31.823 0.075 0.000 1.119 40 V HN 0.880 nan 8.190 nan 0.000 0.452 41 H N 1.178 120.229 119.070 -0.033 0.000 2.489 41 H HA 0.506 5.049 4.556 -0.022 0.000 0.343 41 H C 0.686 175.999 175.328 -0.025 0.000 1.086 41 H CA -0.615 55.413 56.048 -0.034 0.000 1.198 41 H CB 2.031 31.762 29.762 -0.051 0.000 1.490 41 H HN 0.697 nan 8.280 nan 0.000 0.504 42 R N 2.453 122.771 120.500 -0.303 0.000 2.096 42 R HA -0.101 4.227 4.340 -0.021 0.000 0.235 42 R C 1.901 178.194 176.300 -0.012 0.000 1.127 42 R CA 1.203 57.218 56.100 -0.142 0.000 0.968 42 R CB -0.469 29.722 30.300 -0.181 0.000 0.861 42 R HN 0.750 nan 8.270 nan 0.000 0.440 43 G N 1.413 110.287 108.800 0.124 0.000 2.418 43 G HA2 -0.253 3.694 3.960 -0.021 0.000 0.217 43 G HA3 -0.253 3.694 3.960 -0.021 0.000 0.217 43 G C 0.939 175.922 174.900 0.139 0.000 1.158 43 G CA 0.767 46.001 45.100 0.223 0.000 0.771 43 G HN 0.225 nan 8.290 nan 0.000 0.545 44 D N 0.764 121.274 120.400 0.184 0.000 2.123 44 D HA -0.079 4.548 4.640 -0.021 0.000 0.196 44 D C 2.662 178.980 176.300 0.029 0.000 0.992 44 D CA 1.295 55.322 54.000 0.046 0.000 0.833 44 D CB -0.804 40.017 40.800 0.035 0.000 0.954 44 D HN 0.303 nan 8.370 nan 0.000 0.455 45 G N 0.847 109.672 108.800 0.042 0.000 2.440 45 G HA2 -0.246 3.701 3.960 -0.021 0.000 0.218 45 G HA3 -0.246 3.701 3.960 -0.021 0.000 0.218 45 G C 1.624 176.529 174.900 0.008 0.000 1.154 45 G CA 0.562 45.674 45.100 0.020 0.000 0.767 45 G HN 0.224 nan 8.290 nan 0.000 0.552 46 L N 1.395 122.624 121.223 0.009 0.000 2.046 46 L HA 0.156 4.484 4.340 -0.021 0.000 0.208 46 L C 2.900 179.765 176.870 -0.008 0.000 1.077 46 L CA 2.212 57.052 54.840 0.001 0.000 0.747 46 L CB -0.938 41.123 42.059 0.003 0.000 0.896 46 L HN 0.190 nan 8.230 nan 0.000 0.432 47 G N -0.661 108.130 108.800 -0.015 0.000 2.402 47 G HA2 -0.230 3.718 3.960 -0.021 0.000 0.216 47 G HA3 -0.230 3.718 3.960 -0.021 0.000 0.216 47 G C 1.650 176.530 174.900 -0.033 0.000 1.162 47 G CA 1.055 46.132 45.100 -0.038 0.000 0.777 47 G HN 0.438 nan 8.290 nan 0.000 0.539 48 I N 1.338 121.894 120.570 -0.023 0.000 2.252 48 I HA -0.145 4.013 4.170 -0.021 0.000 0.245 48 I C 3.274 179.387 176.117 -0.006 0.000 1.102 48 I CA 0.936 62.226 61.300 -0.016 0.000 1.385 48 I CB -0.152 37.843 38.000 -0.007 0.000 1.064 48 I HN 0.237 nan 8.210 nan 0.000 0.414 49 A N 0.686 123.504 122.820 -0.003 0.000 1.902 49 A HA -0.180 4.127 4.320 -0.021 0.000 0.217 49 A C 2.526 180.109 177.584 -0.001 0.000 1.181 49 A CA 1.898 53.935 52.037 -0.000 0.000 0.623 49 A CB -0.825 18.175 19.000 0.000 0.000 0.818 49 A HN 0.435 nan 8.150 nan 0.000 0.443 50 A N -0.331 122.485 122.820 -0.007 0.000 1.898 50 A HA -0.005 4.303 4.320 -0.021 0.000 0.216 50 A C 2.171 179.751 177.584 -0.006 0.000 1.181 50 A CA 1.454 53.486 52.037 -0.007 0.000 0.620 50 A CB -0.570 18.423 19.000 -0.013 0.000 0.819 50 A HN 0.468 nan 8.150 nan 0.000 0.442 51 L N -1.131 120.086 121.223 -0.010 0.000 2.056 51 L HA -0.160 4.167 4.340 -0.021 0.000 0.207 51 L C 2.789 179.663 176.870 0.008 0.000 1.078 51 L CA 1.741 56.577 54.840 -0.006 0.000 0.749 51 L CB -0.466 41.585 42.059 -0.013 0.000 0.901 51 L HN 0.453 nan 8.230 nan 0.000 0.433 52 R N 0.873 121.380 120.500 0.011 0.000 2.073 52 R HA -0.246 4.081 4.340 -0.021 0.000 0.234 52 R C 2.353 178.663 176.300 0.017 0.000 1.134 52 R CA 1.946 58.058 56.100 0.020 0.000 0.952 52 R CB -0.092 30.220 30.300 0.020 0.000 0.850 52 R HN 0.076 nan 8.270 nan 0.000 0.433 53 K N 0.542 120.949 120.400 0.010 0.000 2.152 53 K HA -0.104 4.203 4.320 -0.021 0.000 0.206 53 K C 1.811 178.415 176.600 0.008 0.000 1.048 53 K CA 1.912 58.203 56.287 0.008 0.000 0.933 53 K CB -0.154 32.349 32.500 0.004 0.000 0.721 53 K HN 0.293 nan 8.250 nan 0.000 0.447 54 S N -1.388 114.316 115.700 0.007 0.000 2.555 54 S HA 0.088 4.546 4.470 -0.021 0.000 0.230 54 S C 1.403 176.009 174.600 0.009 0.000 0.978 54 S CA 0.626 58.829 58.200 0.006 0.000 0.934 54 S CB -0.202 62.999 63.200 0.002 0.000 0.766 54 S HN 0.593 nan 8.310 nan 0.000 0.533 55 G N 0.362 109.171 108.800 0.015 0.000 2.176 55 G HA2 -0.200 3.747 3.960 -0.021 0.000 0.232 55 G HA3 -0.200 3.747 3.960 -0.021 0.000 0.232 55 G C -0.055 174.862 174.900 0.028 0.000 0.986 55 G CA -0.011 45.101 45.100 0.019 0.000 0.643 55 G HN 0.523 nan 8.290 nan 0.000 0.522 56 L N 2.003 123.246 121.223 0.033 0.000 2.485 56 L HA 0.344 4.671 4.340 -0.021 0.000 0.275 56 L C 1.444 178.363 176.870 0.082 0.000 1.207 56 L CA 0.190 55.061 54.840 0.051 0.000 0.855 56 L CB 0.527 42.612 42.059 0.044 0.000 1.114 56 L HN 0.202 nan 8.230 nan 0.000 0.485 60 I N 4.652 125.138 120.570 -0.141 0.000 2.392 60 I HA 0.505 4.662 4.170 -0.021 0.000 0.295 60 I C -0.728 175.331 176.117 -0.096 0.000 0.985 60 I CA -0.630 60.609 61.300 -0.101 0.000 1.221 60 I CB 1.631 39.575 38.000 -0.092 0.000 1.366 60 I HN 0.422 nan 8.210 nan 0.000 0.467 61 L N 4.990 126.196 121.223 -0.029 0.000 2.362 61 L HA 0.537 4.865 4.340 -0.021 0.000 0.275 61 L C -0.491 176.422 176.870 0.072 0.000 0.998 61 L CA -0.252 54.602 54.840 0.023 0.000 0.820 61 L CB 1.996 44.110 42.059 0.092 0.000 1.270 61 L HN 0.599 nan 8.230 nan 0.000 0.415 62 S N 0.903 116.646 115.700 0.071 0.000 2.546 62 S HA 0.334 4.791 4.470 -0.021 0.000 0.272 62 S C 0.557 175.210 174.600 0.088 0.000 1.140 62 S CA -0.457 57.797 58.200 0.090 0.000 0.920 62 S CB 1.893 65.135 63.200 0.071 0.000 1.083 62 S HN 0.661 nan 8.310 nan 0.000 0.476 63 T N 3.118 117.715 114.554 0.072 0.000 2.643 63 T HA -0.091 4.246 4.350 -0.021 0.000 0.264 63 T C 0.655 175.382 174.700 0.046 0.000 1.045 63 T CA 1.769 63.898 62.100 0.049 0.000 1.155 63 T CB -0.532 68.357 68.868 0.035 0.000 0.863 63 T HN 0.862 nan 8.240 nan 0.000 0.420 64 E N 2.148 122.381 120.200 0.055 0.000 2.383 64 E HA 0.195 4.533 4.350 -0.021 0.000 0.264 64 E C -0.207 176.439 176.600 0.078 0.000 1.050 64 E CA -0.641 55.788 56.400 0.048 0.000 0.896 64 E CB 0.444 30.171 29.700 0.046 0.000 0.982 64 E HN 0.076 nan 8.360 nan 0.000 0.424 65 Q N 2.616 122.439 119.800 0.039 0.000 2.244 65 Q HA 0.004 4.331 4.340 -0.021 0.000 0.276 65 Q C -1.345 174.741 176.000 0.143 0.000 1.122 65 Q CA 0.418 56.255 55.803 0.057 0.000 0.920 65 Q CB 0.198 28.909 28.738 -0.045 0.000 1.186 65 Q HN 0.526 nan 8.270 nan 0.000 0.393 66 N N 5.497 124.376 118.700 0.299 0.000 2.576 66 N HA 0.368 5.095 4.740 -0.021 0.000 0.269 66 N C -2.504 172.987 175.510 -0.030 0.000 1.058 66 N CA -2.145 50.947 53.050 0.069 0.000 0.860 66 N CB 1.654 40.140 38.487 -0.002 0.000 1.249 66 N HN 0.314 nan 8.380 nan 0.000 0.525 67 P HA -0.075 nan 4.420 nan 0.000 0.222 67 P C 1.266 178.481 177.300 -0.141 0.000 1.147 67 P CA 0.540 63.611 63.100 -0.048 0.000 0.790 67 P CB 0.605 32.284 31.700 -0.035 0.000 0.780 68 V N -0.401 119.423 119.914 -0.149 0.000 2.358 68 V HA -0.165 3.943 4.120 -0.021 0.000 0.246 68 V C 2.412 178.316 176.094 -0.317 0.000 1.047 68 V CA 1.533 63.740 62.300 -0.155 0.000 1.035 68 V CB -1.154 30.638 31.823 -0.052 0.000 0.658 68 V HN 0.016 nan 8.190 nan 0.000 0.452 69 V N 0.338 119.926 119.914 -0.544 0.000 2.407 69 V HA -0.245 3.862 4.120 -0.021 0.000 0.248 69 V C 2.571 178.275 176.094 -0.651 0.000 1.055 69 V CA 2.228 63.948 62.300 -0.966 0.000 1.049 69 V CB -0.386 30.811 31.823 -1.043 0.000 0.662 69 V HN 0.524 nan 8.190 nan 0.000 0.455 70 A N -0.447 122.050 122.820 -0.540 0.000 1.930 70 A HA 0.013 4.320 4.320 -0.021 0.000 0.217 70 A C 2.411 179.868 177.584 -0.211 0.000 1.175 70 A CA 1.862 53.678 52.037 -0.369 0.000 0.627 70 A CB -0.853 17.996 19.000 -0.252 0.000 0.815 70 A HN 0.758 nan 8.150 nan 0.000 0.443 71 A N -0.034 122.677 122.820 -0.182 0.000 1.877 71 A HA -0.169 4.139 4.320 -0.021 0.000 0.216 71 A C 2.192 179.718 177.584 -0.097 0.000 1.186 71 A CA 2.160 54.132 52.037 -0.109 0.000 0.620 71 A CB -0.442 18.509 19.000 -0.082 0.000 0.822 71 A HN 0.445 nan 8.150 nan 0.000 0.443 72 R N 0.182 120.601 120.500 -0.135 0.000 2.073 72 R HA -0.011 4.316 4.340 -0.021 0.000 0.234 72 R C 2.181 178.433 176.300 -0.080 0.000 1.134 72 R CA 1.968 58.024 56.100 -0.073 0.000 0.952 72 R CB -1.019 29.256 30.300 -0.041 0.000 0.850 72 R HN 0.390 nan 8.270 nan 0.000 0.433 73 A N 0.711 123.441 122.820 -0.150 0.000 1.908 73 A HA -0.204 4.103 4.320 -0.021 0.000 0.218 73 A C 2.280 179.828 177.584 -0.061 0.000 1.181 73 A CA 1.759 53.731 52.037 -0.109 0.000 0.627 73 A CB -0.660 18.248 19.000 -0.153 0.000 0.818 73 A HN 0.437 nan 8.150 nan 0.000 0.445 74 R N -0.382 120.081 120.500 -0.062 0.000 2.073 74 R HA -0.208 4.119 4.340 -0.021 0.000 0.234 74 R C 2.209 178.497 176.300 -0.020 0.000 1.134 74 R CA 2.029 58.109 56.100 -0.034 0.000 0.952 74 R CB -0.230 30.050 30.300 -0.033 0.000 0.850 74 R HN 0.358 nan 8.270 nan 0.000 0.433 75 K N 0.848 121.235 120.400 -0.021 0.000 2.063 75 K HA -0.102 4.205 4.320 -0.021 0.000 0.208 75 K C 1.861 178.459 176.600 -0.003 0.000 1.048 75 K CA 1.585 57.868 56.287 -0.008 0.000 0.928 75 K CB -0.305 32.193 32.500 -0.002 0.000 0.713 75 K HN 0.290 nan 8.250 nan 0.000 0.442 76 L N 0.604 121.824 121.223 -0.004 0.000 2.552 76 L HA 0.059 4.387 4.340 -0.021 0.000 0.227 76 L C 0.324 177.195 176.870 0.002 0.000 1.146 76 L CA 0.404 55.245 54.840 0.001 0.000 0.858 76 L CB -0.326 41.735 42.059 0.004 0.000 0.969 76 L HN 0.233 nan 8.230 nan 0.000 0.451 77 K N 1.017 121.417 120.400 -0.000 0.000 3.071 77 K HA -0.191 4.116 4.320 -0.021 0.000 0.265 77 K C -0.245 176.364 176.600 0.014 0.000 1.060 77 K CA 0.760 57.050 56.287 0.006 0.000 0.767 77 K CB -1.927 30.578 32.500 0.009 0.000 1.241 77 K HN 0.539 nan 8.250 nan 0.000 0.486 78 I N -3.128 117.447 120.570 0.008 0.000 2.689 78 I HA 0.644 4.801 4.170 -0.021 0.000 0.299 78 I C -2.480 173.644 176.117 0.011 0.000 1.059 78 I CA -2.755 58.558 61.300 0.020 0.000 1.055 78 I CB 2.202 40.212 38.000 0.016 0.000 1.243 78 I HN -0.255 nan 8.210 nan 0.000 0.425 79 P HA 0.224 nan 4.420 nan 0.000 0.274 79 P C -1.006 176.285 177.300 -0.016 0.000 1.246 79 P CA -0.312 62.810 63.100 0.036 0.000 0.795 79 P CB 2.129 33.893 31.700 0.106 0.000 1.006 80 V N 2.397 122.301 119.914 -0.015 0.000 2.709 80 V HA 0.459 4.566 4.120 -0.021 0.000 0.308 80 V C -1.093 175.033 176.094 0.054 0.000 1.062 80 V CA -1.012 61.261 62.300 -0.045 0.000 0.901 80 V CB 1.634 33.359 31.823 -0.164 0.000 1.003 80 V HN 0.311 nan 8.190 nan 0.000 0.425 81 L N 7.620 128.863 121.223 0.033 0.000 2.298 81 L HA 0.706 5.033 4.340 -0.021 0.000 0.284 81 L C -0.564 176.394 176.870 0.147 0.000 1.013 81 L CA -0.443 54.448 54.840 0.084 0.000 0.824 81 L CB 1.244 43.309 42.059 0.011 0.000 1.221 81 L HN 0.970 nan 8.230 nan 0.000 0.418 82 H N 0.028 119.073 119.070 -0.042 0.000 2.980 82 H HA 0.700 5.259 4.556 0.004 0.000 0.367 82 H C 0.267 175.579 175.328 -0.026 0.000 1.206 82 H CA -0.767 55.257 56.048 -0.039 0.000 1.126 82 H CB 2.030 31.753 29.762 -0.066 0.000 1.838 82 H HN 0.613 nan 8.280 nan 0.000 0.552 83 G N 1.192 109.956 108.800 -0.061 0.000 2.326 83 G HA2 -0.191 3.757 3.960 -0.021 0.000 0.286 83 G HA3 -0.191 3.757 3.960 -0.021 0.000 0.286 83 G C -0.233 174.628 174.900 -0.064 0.000 1.096 83 G CA 0.324 45.362 45.100 -0.104 0.000 1.003 83 G HN 0.971 nan 8.290 nan 0.000 0.503 84 I N -3.483 117.074 120.570 -0.021 0.000 2.608 84 I HA 0.578 4.735 4.170 -0.021 0.000 0.295 84 I C 0.667 176.783 176.117 -0.002 0.000 1.049 84 I CA -1.263 60.032 61.300 -0.009 0.000 1.063 84 I CB 1.899 39.903 38.000 0.006 0.000 1.248 84 I HN -0.020 nan 8.210 nan 0.000 0.424 85 D N 3.387 123.786 120.400 -0.002 0.000 2.097 85 D HA -0.046 4.581 4.640 -0.021 0.000 0.197 85 D C 0.303 176.604 176.300 0.001 0.000 0.984 85 D CA 1.394 55.394 54.000 -0.002 0.000 0.826 85 D CB 0.461 41.260 40.800 -0.002 0.000 0.973 85 D HN 0.554 nan 8.370 nan 0.000 0.460 86 R N 0.145 120.646 120.500 0.003 0.000 2.518 86 R HA 0.203 4.531 4.340 -0.021 0.000 0.296 86 R C 0.883 177.184 176.300 0.002 0.000 1.080 86 R CA -0.423 55.677 56.100 -0.000 0.000 0.922 86 R CB 1.745 32.043 30.300 -0.002 0.000 1.184 86 R HN -0.152 nan 8.270 nan 0.000 0.445 87 K N 1.088 121.487 120.400 -0.001 0.000 2.044 87 K HA -0.243 4.064 4.320 -0.021 0.000 0.210 87 K C 1.404 177.990 176.600 -0.023 0.000 1.049 87 K CA 2.251 58.536 56.287 -0.002 0.000 0.927 87 K CB 0.107 32.607 32.500 0.001 0.000 0.713 87 K HN 0.621 nan 8.250 nan 0.000 0.443 88 D N 0.943 121.319 120.400 -0.040 0.000 2.117 88 D HA -0.191 4.436 4.640 -0.021 0.000 0.198 88 D C 1.893 178.191 176.300 -0.004 0.000 0.982 88 D CA 1.173 55.145 54.000 -0.047 0.000 0.828 88 D CB -0.502 40.268 40.800 -0.050 0.000 0.967 88 D HN 0.228 nan 8.370 nan 0.000 0.464 89 L N 0.450 121.677 121.223 0.007 0.000 2.093 89 L HA -0.014 4.313 4.340 -0.021 0.000 0.208 89 L C 2.877 179.776 176.870 0.049 0.000 1.085 89 L CA 1.043 55.898 54.840 0.026 0.000 0.755 89 L CB -0.522 41.548 42.059 0.019 0.000 0.904 89 L HN 0.064 nan 8.230 nan 0.000 0.435 90 A N 0.164 123.011 122.820 0.045 0.000 1.898 90 A HA -0.203 4.104 4.320 -0.021 0.000 0.216 90 A C 2.205 179.860 177.584 0.119 0.000 1.181 90 A CA 1.428 53.508 52.037 0.071 0.000 0.620 90 A CB -0.570 18.457 19.000 0.044 0.000 0.819 90 A HN 0.303 nan 8.150 nan 0.000 0.442 91 L N 0.064 121.337 121.223 0.082 0.000 2.017 91 L HA -0.117 4.210 4.340 -0.021 0.000 0.208 91 L C 2.275 179.275 176.870 0.218 0.000 1.073 91 L CA 2.633 57.549 54.840 0.127 0.000 0.745 91 L CB -0.690 41.387 42.059 0.031 0.000 0.894 91 L HN 0.460 nan 8.230 nan 0.000 0.432 92 K N -1.053 119.426 120.400 0.132 0.000 2.032 92 K HA -0.297 4.010 4.320 -0.021 0.000 0.209 92 K C 2.252 178.931 176.600 0.132 0.000 1.048 92 K CA 1.939 58.297 56.287 0.117 0.000 0.927 92 K CB -0.165 32.376 32.500 0.068 0.000 0.712 92 K HN 0.386 nan 8.250 nan 0.000 0.441 93 Q N -0.167 119.714 119.800 0.134 0.000 2.084 93 Q HA -0.188 4.139 4.340 -0.021 0.000 0.202 93 Q C 1.680 177.778 176.000 0.163 0.000 0.978 93 Q CA 2.074 57.949 55.803 0.121 0.000 0.844 93 Q CB -0.521 28.281 28.738 0.108 0.000 0.898 93 Q HN 0.523 nan 8.270 nan 0.000 0.426 94 W N -0.365 120.953 121.300 0.030 0.000 2.358 94 W HA -0.237 4.409 4.660 -0.023 0.000 0.303 94 W C 2.069 178.610 176.519 0.038 0.000 1.208 94 W CA 1.654 59.020 57.345 0.036 0.000 1.274 94 W CB -0.567 28.922 29.460 0.048 0.000 1.138 94 W HN 0.241 nan 8.180 nan 0.000 0.515 95 C N 0.380 119.818 119.300 0.231 0.000 2.432 95 C HA -0.169 4.278 4.460 -0.021 0.000 0.277 95 C C 2.454 177.396 174.990 -0.079 0.000 1.249 95 C CA 1.547 60.584 59.018 0.032 0.000 1.725 95 C CB -1.293 26.553 27.740 0.177 0.000 2.028 95 C HN 0.395 nan 8.230 nan 0.000 0.477 96 E N 0.538 120.731 120.200 -0.012 0.000 2.118 96 E HA -0.240 4.098 4.350 -0.021 0.000 0.195 96 E C 1.997 178.553 176.600 -0.074 0.000 0.992 96 E CA 1.344 57.728 56.400 -0.026 0.000 0.804 96 E CB -0.186 29.517 29.700 0.005 0.000 0.741 96 E HN 0.690 nan 8.360 nan 0.000 0.458 97 E N 0.205 120.337 120.200 -0.113 0.000 2.112 97 E HA -0.121 4.216 4.350 -0.021 0.000 0.190 97 E C 2.052 178.518 176.600 -0.224 0.000 0.979 97 E CA 0.508 56.821 56.400 -0.145 0.000 0.814 97 E CB 0.169 29.790 29.700 -0.131 0.000 0.762 97 E HN 0.130 nan 8.360 nan 0.000 0.460 98 Q N -0.545 119.026 119.800 -0.382 0.000 2.437 98 Q HA -0.034 4.293 4.340 -0.021 0.000 0.210 98 Q C 1.300 177.162 176.000 -0.230 0.000 0.972 98 Q CA 1.066 56.623 55.803 -0.410 0.000 0.903 98 Q CB 0.351 28.647 28.738 -0.737 0.000 0.967 98 Q HN 0.448 nan 8.270 nan 0.000 0.486 99 G N 1.153 109.852 108.800 -0.168 0.000 2.143 99 G HA2 -0.273 3.675 3.960 -0.021 0.000 0.248 99 G HA3 -0.273 3.675 3.960 -0.021 0.000 0.248 99 G C 0.108 174.963 174.900 -0.075 0.000 0.991 99 G CA 0.179 45.221 45.100 -0.096 0.000 0.689 99 G HN 0.339 nan 8.290 nan 0.000 0.522 100 I N 1.243 121.756 120.570 -0.096 0.000 2.353 100 I HA 0.549 4.706 4.170 -0.021 0.000 0.293 100 I C 1.037 177.163 176.117 0.014 0.000 0.992 100 I CA -0.524 60.752 61.300 -0.040 0.000 1.268 100 I CB 1.666 39.634 38.000 -0.054 0.000 1.387 100 I HN 0.265 nan 8.210 nan 0.000 0.478 101 A N 8.296 131.139 122.820 0.038 0.000 2.492 101 A HA 0.280 4.587 4.320 -0.021 0.000 0.254 101 A C -1.724 175.916 177.584 0.094 0.000 1.091 101 A CA -0.994 51.078 52.037 0.057 0.000 0.768 101 A CB -0.186 18.848 19.000 0.057 0.000 1.028 101 A HN 0.552 nan 8.150 nan 0.000 0.498 102 P HA -0.124 nan 4.420 nan 0.000 0.221 102 P C 0.762 178.140 177.300 0.131 0.000 1.145 102 P CA 1.181 64.356 63.100 0.124 0.000 0.795 102 P CB 0.231 31.988 31.700 0.096 0.000 0.775 103 E N -0.637 119.626 120.200 0.105 0.000 2.265 103 E HA -0.120 4.218 4.350 -0.021 0.000 0.196 103 E C 1.286 178.018 176.600 0.219 0.000 0.996 103 E CA 0.888 57.353 56.400 0.109 0.000 0.832 103 E CB -0.425 29.317 29.700 0.070 0.000 0.756 103 E HN 0.279 nan 8.360 nan 0.000 0.491 104 R N 0.124 120.752 120.500 0.215 0.000 2.586 104 R HA 0.231 4.558 4.340 -0.021 0.000 0.336 104 R C -0.722 175.715 176.300 0.229 0.000 1.060 104 R CA -0.136 56.109 56.100 0.242 0.000 1.079 104 R CB 0.985 31.374 30.300 0.149 0.000 1.317 104 R HN -0.059 nan 8.270 nan 0.000 0.568 105 V N 1.932 122.007 119.914 0.268 0.000 2.427 105 V HA 0.272 4.379 4.120 -0.021 0.000 0.286 105 V C -0.168 176.110 176.094 0.307 0.000 1.034 105 V CA -0.776 61.685 62.300 0.269 0.000 0.893 105 V CB 2.022 34.014 31.823 0.282 0.000 0.982 105 V HN 0.210 nan 8.190 nan 0.000 0.452 106 L N 5.761 127.132 121.223 0.248 0.000 2.272 106 L HA 0.558 4.885 4.340 -0.021 0.000 0.289 106 L C -1.274 175.735 176.870 0.232 0.000 1.032 106 L CA -0.503 54.484 54.840 0.244 0.000 0.810 106 L CB 0.852 42.987 42.059 0.126 0.000 1.205 106 L HN 0.749 nan 8.230 nan 0.000 0.422 107 Y N 4.780 125.148 120.300 0.114 0.000 2.376 107 Y HA 0.593 5.128 4.550 -0.026 0.000 0.340 107 Y C -1.107 174.873 175.900 0.135 0.000 0.965 107 Y CA -0.746 57.423 58.100 0.115 0.000 1.078 107 Y CB 1.691 40.244 38.460 0.156 0.000 1.193 107 Y HN 0.271 nan 8.280 nan 0.000 0.452 108 V N 6.069 125.714 119.914 -0.449 0.000 2.435 108 V HA 0.889 4.996 4.120 -0.021 0.000 0.290 108 V C 0.214 176.160 176.094 -0.247 0.000 1.030 108 V CA -0.065 62.122 62.300 -0.190 0.000 0.881 108 V CB 0.893 32.622 31.823 -0.156 0.000 0.983 108 V HN 0.996 nan 8.190 nan 0.000 0.445 109 G N 2.605 111.527 108.800 0.204 0.000 2.727 109 G HA2 0.527 4.474 3.960 -0.021 0.000 0.289 109 G HA3 0.527 4.474 3.960 -0.021 0.000 0.289 109 G C -0.133 174.868 174.900 0.169 0.000 1.418 109 G CA 0.004 45.224 45.100 0.200 0.000 0.818 109 G HN 0.610 nan 8.290 nan 0.000 0.486 110 N N -1.208 117.537 118.700 0.075 0.000 2.028 110 N HA 0.116 4.843 4.740 -0.021 0.000 0.230 110 N C -0.921 174.649 175.510 0.100 0.000 1.354 110 N CA 0.085 53.182 53.050 0.078 0.000 0.855 110 N CB 1.571 40.088 38.487 0.051 0.000 1.111 110 N HN 0.425 nan 8.380 nan 0.000 0.480 111 D N 0.045 120.461 120.400 0.026 0.000 2.636 111 D HA 0.226 4.853 4.640 -0.021 0.000 0.275 111 D C 1.398 177.636 176.300 -0.104 0.000 1.130 111 D CA -0.286 53.722 54.000 0.013 0.000 1.031 111 D CB 2.709 43.513 40.800 0.007 0.000 1.451 111 D HN -0.174 nan 8.370 nan 0.000 0.505 112 V N 0.402 120.245 119.914 -0.119 0.000 2.759 112 V HA -0.100 4.007 4.120 -0.021 0.000 0.256 112 V C 1.471 177.491 176.094 -0.123 0.000 1.080 112 V CA 1.692 63.916 62.300 -0.127 0.000 1.101 112 V CB -0.970 30.788 31.823 -0.108 0.000 0.698 112 V HN 0.554 nan 8.190 nan 0.000 0.477 113 N N 0.545 119.187 118.700 -0.096 0.000 2.550 113 N HA -0.148 4.580 4.740 -0.021 0.000 0.186 113 N C 1.022 176.483 175.510 -0.082 0.000 1.110 113 N CA 1.404 54.411 53.050 -0.070 0.000 0.912 113 N CB -0.643 37.823 38.487 -0.035 0.000 0.968 113 N HN 0.579 nan 8.380 nan 0.000 0.448 114 D N 0.253 120.565 120.400 -0.146 0.000 2.350 114 D HA 0.124 4.752 4.640 -0.021 0.000 0.213 114 D C 1.858 177.931 176.300 -0.379 0.000 1.031 114 D CA -0.070 53.810 54.000 -0.201 0.000 0.861 114 D CB 0.419 41.107 40.800 -0.188 0.000 0.926 114 D HN 0.272 nan 8.370 nan 0.000 0.520 115 L N 1.033 122.063 121.223 -0.321 0.000 2.083 115 L HA -0.114 4.213 4.340 -0.021 0.000 0.209 115 L C -0.419 176.408 176.870 -0.071 0.000 1.083 115 L CA 1.347 56.051 54.840 -0.226 0.000 0.752 115 L CB -1.472 40.508 42.059 -0.133 0.000 0.899 115 L HN -0.003 nan 8.230 nan 0.000 0.433 116 P HA -0.107 nan 4.420 nan 0.000 0.217 116 P C 1.774 179.037 177.300 -0.061 0.000 1.150 116 P CA 1.254 64.325 63.100 -0.049 0.000 0.832 116 P CB -0.056 31.611 31.700 -0.054 0.000 0.787 117 C N -2.099 117.110 119.300 -0.151 0.000 2.429 117 C HA -0.104 4.343 4.460 -0.021 0.000 0.277 117 C C 2.424 177.381 174.990 -0.055 0.000 1.262 117 C CA 0.540 59.388 59.018 -0.283 0.000 1.733 117 C CB -2.052 25.161 27.740 -0.878 0.000 2.010 117 C HN 0.138 nan 8.230 nan 0.000 0.483 118 F N 1.837 121.682 119.950 -0.174 0.000 2.120 118 F HA -0.161 4.353 4.527 -0.022 0.000 0.300 118 F C 2.537 178.320 175.800 -0.027 0.000 1.095 118 F CA 1.359 59.343 58.000 -0.027 0.000 1.249 118 F CB -1.365 37.655 39.000 0.034 0.000 0.995 118 F HN 0.212 nan 8.300 nan 0.000 0.480 119 A N -0.682 122.232 122.820 0.157 0.000 2.015 119 A HA -0.110 4.197 4.320 -0.021 0.000 0.219 119 A C 2.219 179.825 177.584 0.037 0.000 1.163 119 A CA 1.005 53.085 52.037 0.072 0.000 0.646 119 A CB -0.723 18.305 19.000 0.046 0.000 0.806 119 A HN 0.288 nan 8.150 nan 0.000 0.448 120 L N -0.197 121.044 121.223 0.029 0.000 2.131 120 L HA 0.049 4.376 4.340 -0.021 0.000 0.206 120 L C 1.214 178.107 176.870 0.038 0.000 1.087 120 L CA 1.426 56.280 54.840 0.023 0.000 0.767 120 L CB -0.646 41.419 42.059 0.010 0.000 0.917 120 L HN 0.379 nan 8.230 nan 0.000 0.441 121 V N -3.783 116.159 119.914 0.047 0.000 2.837 121 V HA 0.697 4.804 4.120 -0.021 0.000 0.310 121 V C 1.421 177.535 176.094 0.034 0.000 1.059 121 V CA -0.150 62.197 62.300 0.079 0.000 1.004 121 V CB 0.846 32.753 31.823 0.141 0.000 1.045 121 V HN 0.188 nan 8.190 nan 0.000 0.465 122 G N 0.678 109.514 108.800 0.060 0.000 2.421 122 G HA2 -0.074 3.873 3.960 -0.021 0.000 0.217 122 G HA3 -0.074 3.873 3.960 -0.021 0.000 0.217 122 G C 0.225 174.953 174.900 -0.286 0.000 1.143 122 G CA 0.106 45.155 45.100 -0.084 0.000 0.784 122 G HN 0.776 nan 8.290 nan 0.000 0.541 123 W N 1.777 123.078 121.300 0.002 0.000 1.950 123 W HA 0.387 5.032 4.660 -0.024 0.000 0.289 123 W C -2.347 174.128 176.519 -0.074 0.000 0.883 123 W CA -2.326 55.007 57.345 -0.020 0.000 2.031 123 W CB 1.214 30.690 29.460 0.026 0.000 2.266 123 W HN -0.058 nan 8.180 nan 0.000 0.400 124 P HA 0.164 nan 4.420 nan 0.000 0.276 124 P C -0.425 176.610 177.300 -0.442 0.000 1.235 124 P CA 0.335 63.127 63.100 -0.513 0.000 0.772 124 P CB 2.109 33.185 31.700 -1.041 0.000 0.871 125 V N 3.129 122.862 119.914 -0.300 0.000 2.531 125 V HA 0.571 4.678 4.120 -0.021 0.000 0.301 125 V C 0.285 176.466 176.094 0.146 0.000 1.034 125 V CA -0.893 61.416 62.300 0.015 0.000 0.865 125 V CB 1.710 33.640 31.823 0.178 0.000 0.995 125 V HN 0.692 nan 8.190 nan 0.000 0.424 126 A N 4.387 127.344 122.820 0.228 0.000 2.301 126 A HA 0.808 5.115 4.320 -0.021 0.000 0.312 126 A C 0.043 177.732 177.584 0.174 0.000 1.182 126 A CA -0.475 51.746 52.037 0.307 0.000 0.826 126 A CB 1.233 20.419 19.000 0.310 0.000 1.134 126 A HN 1.345 nan 8.150 nan 0.000 0.501 127 V N 0.243 120.226 119.914 0.115 0.000 3.051 127 V HA 0.495 4.602 4.120 -0.021 0.000 0.306 127 V C 1.422 177.542 176.094 0.042 0.000 1.083 127 V CA 0.247 62.571 62.300 0.040 0.000 1.104 127 V CB 0.273 32.087 31.823 -0.015 0.000 1.027 127 V HN 1.365 nan 8.190 nan 0.000 0.483 128 A N 2.263 125.093 122.820 0.017 0.000 1.978 128 A HA -0.102 4.205 4.320 -0.021 0.000 0.220 128 A C 2.144 179.720 177.584 -0.013 0.000 1.170 128 A CA 2.228 54.274 52.037 0.015 0.000 0.636 128 A CB -1.037 17.965 19.000 0.003 0.000 0.810 128 A HN 1.568 nan 8.150 nan 0.000 0.448 129 S N -0.547 115.130 115.700 -0.038 0.000 2.631 129 S HA 0.545 5.003 4.470 -0.021 0.000 0.217 129 S C 0.847 175.375 174.600 -0.121 0.000 0.958 129 S CA 0.156 58.308 58.200 -0.080 0.000 0.920 129 S CB -0.673 62.478 63.200 -0.082 0.000 0.776 129 S HN 0.815 nan 8.310 nan 0.000 0.517 130 A N 2.456 125.245 122.820 -0.052 0.000 2.466 130 A HA 0.277 4.584 4.320 -0.021 0.000 0.238 130 A C 0.454 177.981 177.584 -0.095 0.000 1.074 130 A CA -0.231 51.791 52.037 -0.024 0.000 0.774 130 A CB -0.114 18.937 19.000 0.085 0.000 1.015 130 A HN 0.579 nan 8.150 nan 0.000 0.498 131 H N 0.483 119.562 119.070 0.015 0.000 2.757 131 H HA -0.008 4.535 4.556 -0.021 0.000 0.370 131 H C 0.483 175.825 175.328 0.023 0.000 1.172 131 H CA 0.138 56.193 56.048 0.011 0.000 1.426 131 H CB 0.678 30.437 29.762 -0.004 0.000 1.438 131 H HN 0.787 nan 8.280 nan 0.000 0.612 132 D N 1.246 121.721 120.400 0.126 0.000 2.160 132 D HA -0.190 4.437 4.640 -0.021 0.000 0.189 132 D C 2.250 178.602 176.300 0.086 0.000 1.003 132 D CA 2.092 56.141 54.000 0.082 0.000 0.846 132 D CB -0.417 40.423 40.800 0.067 0.000 0.949 132 D HN 0.495 nan 8.370 nan 0.000 0.446 133 V N -1.140 118.823 119.914 0.083 0.000 2.594 133 V HA -0.159 3.948 4.120 -0.021 0.000 0.253 133 V C 2.315 178.462 176.094 0.089 0.000 1.069 133 V CA 1.200 63.541 62.300 0.067 0.000 1.082 133 V CB -0.897 30.949 31.823 0.038 0.000 0.680 133 V HN 0.052 nan 8.190 nan 0.000 0.469 134 V N 0.472 120.444 119.914 0.097 0.000 2.407 134 V HA -0.100 4.007 4.120 -0.021 0.000 0.245 134 V C 2.947 179.191 176.094 0.250 0.000 1.041 134 V CA 2.061 64.434 62.300 0.122 0.000 1.040 134 V CB -0.836 31.014 31.823 0.045 0.000 0.671 134 V HN 0.459 nan 8.190 nan 0.000 0.455 135 R N 0.529 121.133 120.500 0.173 0.000 2.091 135 R HA -0.129 4.198 4.340 -0.021 0.000 0.238 135 R C 2.469 178.856 176.300 0.145 0.000 1.136 135 R CA 1.655 57.849 56.100 0.156 0.000 0.959 135 R CB -0.919 29.439 30.300 0.097 0.000 0.856 135 R HN 0.581 nan 8.270 nan 0.000 0.437 136 G N 0.925 109.798 108.800 0.122 0.000 2.404 136 G HA2 -0.221 3.727 3.960 -0.021 0.000 0.215 136 G HA3 -0.221 3.727 3.960 -0.021 0.000 0.215 136 G C 1.582 176.552 174.900 0.116 0.000 1.174 136 G CA 0.720 45.877 45.100 0.095 0.000 0.780 136 G HN 0.407 nan 8.290 nan 0.000 0.537 137 A N 0.734 123.661 122.820 0.179 0.000 2.019 137 A HA 0.492 4.800 4.320 -0.021 0.000 0.219 137 A C 1.820 179.533 177.584 0.216 0.000 1.164 137 A CA 1.352 53.529 52.037 0.233 0.000 0.644 137 A CB -0.602 18.602 19.000 0.339 0.000 0.805 137 A HN 0.893 nan 8.150 nan 0.000 0.449 138 A N -0.869 122.077 122.820 0.210 0.000 2.406 138 A HA 0.399 4.707 4.320 -0.021 0.000 0.243 138 A C 1.284 178.831 177.584 -0.061 0.000 1.082 138 A CA 0.279 52.289 52.037 -0.045 0.000 0.786 138 A CB 0.076 19.111 19.000 0.058 0.000 1.029 138 A HN 0.495 nan 8.150 nan 0.000 0.495 139 R N 0.028 120.453 120.500 -0.124 0.000 2.173 139 R HA 0.332 4.659 4.340 -0.021 0.000 0.208 139 R C 0.393 176.685 176.300 -0.014 0.000 1.035 139 R CA 1.147 57.182 56.100 -0.109 0.000 1.004 139 R CB 0.035 30.196 30.300 -0.231 0.000 0.917 139 R HN 0.879 nan 8.270 nan 0.000 0.462 140 A N -0.072 122.783 122.820 0.059 0.000 2.539 140 A HA 0.603 4.910 4.320 -0.021 0.000 0.296 140 A C -1.537 176.155 177.584 0.179 0.000 1.073 140 A CA -0.648 51.440 52.037 0.086 0.000 0.700 140 A CB 2.258 21.294 19.000 0.059 0.000 1.296 140 A HN -0.009 nan 8.150 nan 0.000 0.405 141 V N 1.583 121.618 119.914 0.202 0.000 2.577 141 V HA 0.578 4.686 4.120 -0.021 0.000 0.303 141 V C 0.636 176.933 176.094 0.340 0.000 1.042 141 V CA -0.127 62.312 62.300 0.233 0.000 0.872 141 V CB 1.681 33.589 31.823 0.141 0.000 0.998 141 V HN 1.219 nan 8.190 nan 0.000 0.423 142 T N 0.292 115.027 114.554 0.302 0.000 2.802 142 T HA 0.155 4.492 4.350 -0.021 0.000 0.305 142 T C 1.238 176.026 174.700 0.148 0.000 1.053 142 T CA 0.482 62.718 62.100 0.228 0.000 1.058 142 T CB 1.240 70.096 68.868 -0.020 0.000 0.988 142 T HN 0.940 nan 8.240 nan 0.000 0.539 143 T N -1.569 113.057 114.554 0.120 0.000 3.051 143 T HA 0.192 4.529 4.350 -0.021 0.000 0.255 143 T C 0.680 175.387 174.700 0.011 0.000 1.085 143 T CA -0.142 61.999 62.100 0.069 0.000 1.109 143 T CB -0.109 68.806 68.868 0.078 0.000 0.921 143 T HN 0.459 nan 8.240 nan 0.000 0.488 144 V N 5.035 124.933 119.914 -0.026 0.000 2.465 144 V HA 0.394 4.501 4.120 -0.021 0.000 0.279 144 V C -2.019 174.027 176.094 -0.081 0.000 1.045 144 V CA -2.202 60.055 62.300 -0.072 0.000 0.938 144 V CB 1.261 33.008 31.823 -0.126 0.000 0.986 144 V HN 0.314 nan 8.190 nan 0.000 0.467 145 P HA 0.165 nan 4.420 nan 0.000 0.274 145 P C 0.209 177.446 177.300 -0.106 0.000 1.256 145 P CA -0.110 62.943 63.100 -0.078 0.000 0.795 145 P CB 0.625 32.285 31.700 -0.068 0.000 1.038 146 G N -0.858 107.886 108.800 -0.094 0.000 2.353 146 G HA2 0.294 4.241 3.960 -0.021 0.000 0.239 146 G HA3 0.294 4.241 3.960 -0.021 0.000 0.239 146 G C 1.056 175.884 174.900 -0.120 0.000 1.295 146 G CA 0.342 45.376 45.100 -0.111 0.000 0.884 146 G HN 0.871 nan 8.290 nan 0.000 0.537 147 G N 1.502 110.220 108.800 -0.138 0.000 2.179 147 G HA2 -0.252 3.695 3.960 -0.021 0.000 0.260 147 G HA3 -0.252 3.695 3.960 -0.021 0.000 0.260 147 G C 0.724 175.560 174.900 -0.107 0.000 0.977 147 G CA 0.622 45.661 45.100 -0.101 0.000 0.641 147 G HN 0.686 nan 8.290 nan 0.000 0.533 148 D N 0.097 120.355 120.400 -0.237 0.000 2.431 148 D HA 0.389 5.016 4.640 -0.021 0.000 0.213 148 D C 1.606 177.450 176.300 -0.761 0.000 1.130 148 D CA 1.066 54.849 54.000 -0.362 0.000 0.834 148 D CB -0.043 40.644 40.800 -0.189 0.000 0.985 148 D HN 1.327 nan 8.370 nan 0.000 0.504 149 G N 0.804 109.157 108.800 -0.746 0.000 2.151 149 G HA2 -0.214 3.733 3.960 -0.021 0.000 0.156 149 G HA3 -0.214 3.733 3.960 -0.021 0.000 0.156 149 G C 1.090 175.806 174.900 -0.307 0.000 1.017 149 G CA 0.270 45.026 45.100 -0.574 0.000 0.686 149 G HN 0.333 nan 8.290 nan 0.000 0.503 150 A N 0.086 122.749 122.820 -0.261 0.000 1.969 150 A HA 0.220 4.527 4.320 -0.021 0.000 0.218 150 A C 2.330 179.753 177.584 -0.269 0.000 1.169 150 A CA 1.894 53.791 52.037 -0.234 0.000 0.635 150 A CB -0.253 18.640 19.000 -0.178 0.000 0.810 150 A HN 0.609 nan 8.150 nan 0.000 0.445 151 I N -0.445 119.996 120.570 -0.216 0.000 2.439 151 I HA -0.118 4.039 4.170 -0.021 0.000 0.251 151 I C 2.389 178.377 176.117 -0.214 0.000 1.139 151 I CA 1.328 62.507 61.300 -0.202 0.000 1.438 151 I CB -1.371 36.552 38.000 -0.128 0.000 1.085 151 I HN 0.421 nan 8.210 nan 0.000 0.427 152 R N 1.189 121.579 120.500 -0.182 0.000 2.081 152 R HA -0.207 4.120 4.340 -0.021 0.000 0.235 152 R C 2.249 178.408 176.300 -0.236 0.000 1.131 152 R CA 1.643 57.648 56.100 -0.158 0.000 0.960 152 R CB -0.108 30.134 30.300 -0.095 0.000 0.856 152 R HN 0.400 nan 8.270 nan 0.000 0.436 153 E N 0.377 120.387 120.200 -0.317 0.000 2.058 153 E HA -0.218 4.120 4.350 -0.021 0.000 0.194 153 E C 1.954 178.038 176.600 -0.860 0.000 0.997 153 E CA 1.702 57.825 56.400 -0.461 0.000 0.801 153 E CB -0.105 29.334 29.700 -0.435 0.000 0.746 153 E HN 0.416 nan 8.360 nan 0.000 0.450 154 I N 0.869 120.897 120.570 -0.902 0.000 2.226 154 I HA -0.259 3.899 4.170 -0.021 0.000 0.245 154 I C 2.591 178.452 176.117 -0.426 0.000 1.100 154 I CA 0.974 61.695 61.300 -0.965 0.000 1.374 154 I CB -0.367 37.274 38.000 -0.598 0.000 1.057 154 I HN 0.176 nan 8.210 nan 0.000 0.413 155 A N 0.834 123.485 122.820 -0.282 0.000 1.940 155 A HA -0.258 4.049 4.320 -0.021 0.000 0.219 155 A C 2.509 180.037 177.584 -0.094 0.000 1.176 155 A CA 2.338 54.291 52.037 -0.140 0.000 0.631 155 A CB -0.879 18.056 19.000 -0.108 0.000 0.814 155 A HN 0.547 nan 8.150 nan 0.000 0.446 156 S N -1.623 113.997 115.700 -0.133 0.000 2.402 156 S HA -0.174 4.283 4.470 -0.021 0.000 0.229 156 S C 1.729 176.397 174.600 0.113 0.000 1.021 156 S CA 1.130 59.313 58.200 -0.029 0.000 0.974 156 S CB -0.640 62.539 63.200 -0.034 0.000 0.800 156 S HN 0.650 nan 8.310 nan 0.000 0.484 157 W N 1.774 123.045 121.300 -0.049 0.000 2.358 157 W HA 0.134 4.781 4.660 -0.022 0.000 0.303 157 W C 2.180 178.649 176.519 -0.082 0.000 1.208 157 W CA -0.214 57.093 57.345 -0.063 0.000 1.274 157 W CB -0.917 28.496 29.460 -0.077 0.000 1.138 157 W HN 0.304 nan 8.180 nan 0.000 0.515 158 I N -0.630 120.026 120.570 0.143 0.000 2.400 158 I HA -0.115 4.043 4.170 -0.021 0.000 0.248 158 I C 1.918 178.045 176.117 0.018 0.000 1.109 158 I CA 1.339 62.661 61.300 0.036 0.000 1.425 158 I CB -1.412 36.586 38.000 -0.004 0.000 1.094 158 I HN -0.034 nan 8.210 nan 0.000 0.425 159 L N -0.377 120.857 121.223 0.020 0.000 2.731 159 L HA 0.448 4.775 4.340 -0.021 0.000 0.240 159 L C 0.828 177.708 176.870 0.016 0.000 1.120 159 L CA 0.098 54.943 54.840 0.009 0.000 0.913 159 L CB 0.153 42.211 42.059 -0.002 0.000 1.213 159 L HN 0.351 nan 8.230 nan 0.000 0.515 160 G N 1.032 109.852 108.800 0.033 0.000 2.699 160 G HA2 -0.153 3.794 3.960 -0.021 0.000 0.686 160 G HA3 -0.153 3.794 3.960 -0.021 0.000 0.686 160 G C -2.335 172.581 174.900 0.027 0.000 1.301 160 G CA -0.417 44.704 45.100 0.035 0.000 0.816 160 G HN -0.054 nan 8.290 nan 0.000 0.595 161 P HA 0.005 nan 4.420 nan 0.000 0.225 161 P C 1.513 178.818 177.300 0.008 0.000 1.148 161 P CA 1.603 64.714 63.100 0.019 0.000 0.779 161 P CB 0.053 31.767 31.700 0.024 0.000 0.780 162 S N -0.260 115.445 115.700 0.008 0.000 2.522 162 S HA 0.103 4.560 4.470 -0.021 0.000 0.227 162 S C 1.125 175.726 174.600 0.000 0.000 0.986 162 S CA 0.070 58.272 58.200 0.004 0.000 0.929 162 S CB -0.836 62.367 63.200 0.005 0.000 0.769 162 S HN 0.115 nan 8.310 nan 0.000 0.529 163 L N 0.642 121.865 121.223 -0.001 0.000 4.040 163 L HA -0.256 4.072 4.340 -0.021 0.000 0.410 163 L C -0.615 176.253 176.870 -0.003 0.000 1.187 163 L CA 0.279 55.115 54.840 -0.006 0.000 0.956 163 L CB -1.579 40.473 42.059 -0.011 0.000 2.022 163 L HN 0.295 nan 8.230 nan 0.000 0.897 164 D N 0.000 120.400 120.400 0.000 0.000 6.856 164 D HA 0.000 4.627 4.640 -0.021 0.000 0.175 164 D CA 0.000 54.001 54.000 0.001 0.000 0.868 164 D CB 0.000 40.800 40.800 0.000 0.000 0.688 164 D HN 0.000 nan 8.370 nan 0.000 0.683