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 2bdt_1_A DATA FIRST_RESID 2 DATA SEQUENCE KKLYIITGPA GVGKSTTCKR LAAQLDNSAY IEGDIINHXV VGGYRPPWES DATA SEQUENCE DELLALTWKN ITDLTVNFLL AQNDVVLDYI AFPDEAEALA QTVQAKVDDV DATA SEQUENCE EIRFIILWTN REELLRRDAL RKKXXXXGER CLELVEEFES KGIDERYFYN DATA SEQUENCE TSHLQPTNLN DIVKNLKTNP RFIFC 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.591 176.600 -0.015 0.000 0.988 2 K CA 0.000 56.298 56.287 0.018 0.000 0.838 2 K CB 0.000 32.517 32.500 0.029 0.000 1.064 3 K N 0.966 121.342 120.400 -0.040 0.000 2.427 3 K HA 0.647 4.967 4.320 0.000 0.000 0.252 3 K C -1.561 174.903 176.600 -0.227 0.000 0.931 3 K CA -1.044 55.135 56.287 -0.180 0.000 0.793 3 K CB 2.164 34.509 32.500 -0.258 0.000 1.211 3 K HN 0.384 nan 8.250 nan 0.000 0.426 4 L N 2.874 123.914 121.223 -0.305 0.000 2.333 4 L HA 0.475 4.815 4.340 0.000 0.000 0.280 4 L C -1.865 174.822 176.870 -0.305 0.000 1.004 4 L CA -0.350 54.381 54.840 -0.181 0.000 0.820 4 L CB 0.826 42.851 42.059 -0.056 0.000 1.247 4 L HN 0.507 nan 8.230 nan 0.000 0.416 5 Y N 5.898 126.219 120.300 0.036 0.000 2.388 5 Y HA 0.511 5.061 4.550 0.000 0.000 0.328 5 Y C -0.082 175.835 175.900 0.029 0.000 0.963 5 Y CA -0.566 57.545 58.100 0.019 0.000 1.240 5 Y CB 1.269 39.730 38.460 0.002 0.000 1.118 5 Y HN 0.429 nan 8.280 nan 0.000 0.484 6 I N 5.621 126.281 120.570 0.149 0.000 2.276 6 I HA 0.203 4.373 4.170 0.000 0.000 0.290 6 I C -0.735 175.434 176.117 0.087 0.000 1.109 6 I CA -0.312 61.081 61.300 0.154 0.000 1.229 6 I CB 0.157 38.269 38.000 0.186 0.000 1.452 6 I HN 0.420 nan 8.210 nan 0.000 0.497 7 I N 5.232 125.842 120.570 0.067 0.000 2.297 7 I HA 0.291 4.462 4.170 0.000 0.000 0.291 7 I C 0.531 176.637 176.117 -0.020 0.000 1.033 7 I CA 0.265 61.547 61.300 -0.030 0.000 1.253 7 I CB 0.754 38.744 38.000 -0.017 0.000 1.396 7 I HN 0.442 nan 8.210 nan 0.000 0.476 8 T N 3.690 118.170 114.554 -0.124 0.000 2.676 8 T HA 0.919 5.269 4.350 0.000 0.000 0.269 8 T C -0.305 174.270 174.700 -0.208 0.000 0.952 8 T CA 0.047 62.102 62.100 -0.076 0.000 1.040 8 T CB 1.923 70.808 68.868 0.028 0.000 1.352 8 T HN 1.014 nan 8.240 nan 0.000 0.554 9 G N 1.078 109.748 108.800 -0.216 0.000 2.362 9 G HA2 0.233 4.193 3.960 0.000 0.000 0.656 9 G HA3 0.233 4.193 3.960 0.000 0.000 0.656 9 G C -3.357 171.530 174.900 -0.021 0.000 1.376 9 G CA -0.958 43.908 45.100 -0.391 0.000 0.971 9 G HN 0.710 nan 8.290 nan 0.000 0.636 10 P HA 0.403 nan 4.420 nan 0.000 0.270 10 P C 0.550 177.843 177.300 -0.011 0.000 1.221 10 P CA 0.713 63.844 63.100 0.052 0.000 0.788 10 P CB 0.435 32.068 31.700 -0.111 0.000 0.904 11 A N 1.699 124.526 122.820 0.012 0.000 2.445 11 A HA 0.438 4.759 4.320 0.000 0.000 0.242 11 A C 1.505 179.069 177.584 -0.034 0.000 1.075 11 A CA 0.639 52.679 52.037 0.004 0.000 0.777 11 A CB -1.340 17.674 19.000 0.025 0.000 1.013 11 A HN 0.870 nan 8.150 nan 0.000 0.493 12 G N 0.332 109.115 108.800 -0.028 0.000 2.179 12 G HA2 -0.227 3.733 3.960 0.000 0.000 0.260 12 G HA3 -0.227 3.733 3.960 0.000 0.000 0.260 12 G C 0.900 175.758 174.900 -0.071 0.000 0.977 12 G CA 0.744 45.818 45.100 -0.044 0.000 0.641 12 G HN 1.687 nan 8.290 nan 0.000 0.533 13 V N 0.441 120.303 119.914 -0.087 0.000 3.217 13 V HA 0.442 4.562 4.120 0.000 0.000 0.264 13 V C 1.986 178.022 176.094 -0.096 0.000 1.135 13 V CA 2.597 64.828 62.300 -0.114 0.000 1.142 13 V CB -0.281 31.453 31.823 -0.149 0.000 0.754 13 V HN 2.224 nan 8.190 nan 0.000 0.484 14 G N 0.142 108.900 108.800 -0.070 0.000 2.141 14 G HA2 -0.230 3.730 3.960 0.000 0.000 0.195 14 G HA3 -0.230 3.730 3.960 0.000 0.000 0.195 14 G C 0.610 175.472 174.900 -0.063 0.000 1.012 14 G CA 0.459 45.519 45.100 -0.066 0.000 0.696 14 G HN 0.473 nan 8.290 nan 0.000 0.508 15 K N 0.312 120.686 120.400 -0.043 0.000 2.026 15 K HA -0.044 4.277 4.320 0.000 0.000 0.208 15 K C 2.750 179.346 176.600 -0.006 0.000 1.048 15 K CA 1.569 57.841 56.287 -0.025 0.000 0.929 15 K CB -0.286 32.219 32.500 0.009 0.000 0.713 15 K HN 0.374 nan 8.250 nan 0.000 0.439 16 S N 0.552 116.264 115.700 0.019 0.000 2.353 16 S HA -0.180 4.290 4.470 0.000 0.000 0.222 16 S C 2.004 176.566 174.600 -0.064 0.000 1.035 16 S CA 2.122 60.343 58.200 0.035 0.000 1.025 16 S CB -0.495 62.739 63.200 0.056 0.000 0.902 16 S HN 0.279 nan 8.310 nan 0.000 0.440 17 T N 1.350 115.865 114.554 -0.065 0.000 2.720 17 T HA -0.089 4.262 4.350 0.000 0.000 0.268 17 T C 1.928 176.553 174.700 -0.126 0.000 1.037 17 T CA 1.986 64.031 62.100 -0.092 0.000 1.144 17 T CB -0.947 67.878 68.868 -0.071 0.000 0.864 17 T HN 0.578 nan 8.240 nan 0.000 0.444 18 T N 1.082 115.565 114.554 -0.118 0.000 2.777 18 T HA -0.090 4.261 4.350 0.000 0.000 0.266 18 T C 2.348 176.939 174.700 -0.182 0.000 1.040 18 T CA 1.094 63.115 62.100 -0.132 0.000 1.141 18 T CB -0.705 68.096 68.868 -0.112 0.000 0.868 18 T HN 0.438 nan 8.240 nan 0.000 0.444 19 C N 1.554 120.737 119.300 -0.195 0.000 2.429 19 C HA -0.008 4.452 4.460 0.000 0.000 0.277 19 C C 2.740 177.418 174.990 -0.520 0.000 1.262 19 C CA 0.412 59.260 59.018 -0.284 0.000 1.733 19 C CB -0.775 26.878 27.740 -0.145 0.000 2.010 19 C HN 0.578 nan 8.230 nan 0.000 0.483 20 K N 0.433 120.479 120.400 -0.591 0.000 2.097 20 K HA -0.178 4.142 4.320 0.000 0.000 0.206 20 K C 2.247 178.651 176.600 -0.326 0.000 1.049 20 K CA 1.387 57.334 56.287 -0.567 0.000 0.933 20 K CB -0.198 32.074 32.500 -0.380 0.000 0.717 20 K HN 0.298 nan 8.250 nan 0.000 0.442 21 R N 1.162 121.515 120.500 -0.244 0.000 2.073 21 R HA -0.076 4.264 4.340 0.000 0.000 0.229 21 R C 2.160 178.350 176.300 -0.182 0.000 1.120 21 R CA 0.802 56.797 56.100 -0.174 0.000 0.967 21 R CB -0.513 29.706 30.300 -0.135 0.000 0.862 21 R HN 0.101 nan 8.270 nan 0.000 0.436 22 L N 0.357 121.447 121.223 -0.222 0.000 1.989 22 L HA -0.054 4.286 4.340 0.000 0.000 0.211 22 L C 2.113 178.849 176.870 -0.223 0.000 1.071 22 L CA 2.366 57.055 54.840 -0.251 0.000 0.749 22 L CB -1.106 40.746 42.059 -0.345 0.000 0.890 22 L HN 0.259 nan 8.230 nan 0.000 0.431 23 A N -0.223 122.461 122.820 -0.226 0.000 1.873 23 A HA -0.207 4.113 4.320 0.000 0.000 0.218 23 A C 2.424 179.935 177.584 -0.120 0.000 1.193 23 A CA 2.291 54.234 52.037 -0.157 0.000 0.629 23 A CB -1.452 17.442 19.000 -0.178 0.000 0.826 23 A HN 0.644 nan 8.150 nan 0.000 0.447 24 A N -1.260 121.479 122.820 -0.136 0.000 2.186 24 A HA -0.176 4.144 4.320 0.000 0.000 0.219 24 A C 2.021 179.560 177.584 -0.075 0.000 1.159 24 A CA 1.570 53.550 52.037 -0.096 0.000 0.680 24 A CB -0.446 18.494 19.000 -0.100 0.000 0.787 24 A HN 0.715 nan 8.150 nan 0.000 0.467 25 Q N -0.996 118.753 119.800 -0.084 0.000 2.302 25 Q HA 0.105 4.445 4.340 0.000 0.000 0.202 25 Q C -0.179 175.798 176.000 -0.039 0.000 0.936 25 Q CA 0.041 55.807 55.803 -0.062 0.000 0.886 25 Q CB 0.010 28.702 28.738 -0.076 0.000 0.986 25 Q HN 0.410 nan 8.270 nan 0.000 0.487 26 L N 1.548 122.749 121.223 -0.036 0.000 2.436 26 L HA 0.012 4.352 4.340 0.000 0.000 0.265 26 L C 1.158 178.027 176.870 -0.002 0.000 1.168 26 L CA 0.618 55.457 54.840 -0.001 0.000 0.815 26 L CB 0.277 42.352 42.059 0.026 0.000 1.109 26 L HN 0.072 nan 8.230 nan 0.000 0.462 27 D N 0.548 120.955 120.400 0.011 0.000 2.117 27 D HA -0.070 4.570 4.640 0.000 0.000 0.198 27 D C 0.191 176.495 176.300 0.007 0.000 0.982 27 D CA 1.445 55.449 54.000 0.008 0.000 0.828 27 D CB 0.366 41.175 40.800 0.015 0.000 0.967 27 D HN 0.473 nan 8.370 nan 0.000 0.464 28 N N 0.261 118.970 118.700 0.014 0.000 2.519 28 N HA 0.215 4.955 4.740 0.000 0.000 0.286 28 N C -1.040 174.475 175.510 0.008 0.000 1.079 28 N CA -0.077 52.980 53.050 0.012 0.000 0.878 28 N CB 2.286 40.788 38.487 0.025 0.000 1.375 28 N HN -0.006 nan 8.380 nan 0.000 0.514 29 S N 0.343 116.028 115.700 -0.025 0.000 2.625 29 S HA 0.879 5.349 4.470 0.000 0.000 0.271 29 S C -1.323 173.181 174.600 -0.159 0.000 1.161 29 S CA -0.882 57.289 58.200 -0.049 0.000 0.820 29 S CB 2.309 65.499 63.200 -0.017 0.000 1.137 29 S HN 0.503 nan 8.310 nan 0.000 0.470 30 A N 0.951 123.626 122.820 -0.241 0.000 2.393 30 A HA 0.747 5.067 4.320 0.000 0.000 0.306 30 A C -1.796 175.660 177.584 -0.214 0.000 1.050 30 A CA -0.607 51.117 52.037 -0.522 0.000 0.724 30 A CB 1.217 19.396 19.000 -1.368 0.000 1.248 30 A HN 1.278 nan 8.150 nan 0.000 0.424 31 Y N 2.882 123.000 120.300 -0.303 0.000 2.328 31 Y HA 0.683 5.233 4.550 0.000 0.000 0.333 31 Y C -1.048 174.775 175.900 -0.128 0.000 0.958 31 Y CA -1.451 56.551 58.100 -0.162 0.000 1.167 31 Y CB 0.856 39.243 38.460 -0.121 0.000 1.151 31 Y HN 0.530 nan 8.280 nan 0.000 0.470 32 I N 6.063 126.390 120.570 -0.404 0.000 2.362 32 I HA 0.284 4.454 4.170 0.000 0.000 0.289 32 I C -0.385 175.338 176.117 -0.657 0.000 0.994 32 I CA -0.615 60.416 61.300 -0.449 0.000 1.158 32 I CB 1.525 39.418 38.000 -0.179 0.000 1.315 32 I HN 0.540 nan 8.210 nan 0.000 0.451 33 E N 4.465 124.259 120.200 -0.676 0.000 2.055 33 E HA 0.205 4.555 4.350 0.000 0.000 0.274 33 E C 1.029 177.360 176.600 -0.447 0.000 0.949 33 E CA -0.257 55.839 56.400 -0.508 0.000 0.775 33 E CB 1.638 31.089 29.700 -0.415 0.000 1.097 33 E HN 0.882 nan 8.360 nan 0.000 0.404 34 G N 4.223 112.709 108.800 -0.523 0.000 2.505 34 G HA2 -0.318 3.642 3.960 0.000 0.000 0.220 34 G HA3 -0.318 3.642 3.960 0.000 0.000 0.220 34 G C 1.052 175.353 174.900 -0.997 0.000 1.145 34 G CA 0.712 45.102 45.100 -1.183 0.000 0.761 34 G HN 0.529 nan 8.290 nan 0.000 0.571 35 D N 0.097 120.224 120.400 -0.455 0.000 2.144 35 D HA -0.109 4.531 4.640 0.000 0.000 0.199 35 D C 2.359 178.394 176.300 -0.442 0.000 0.984 35 D CA 0.885 54.656 54.000 -0.382 0.000 0.834 35 D CB -0.044 40.669 40.800 -0.145 0.000 0.955 35 D HN 0.341 nan 8.370 nan 0.000 0.465 36 I N 1.180 121.582 120.570 -0.280 0.000 2.315 36 I HA -0.230 3.941 4.170 0.000 0.000 0.248 36 I C 2.016 178.010 176.117 -0.206 0.000 1.117 36 I CA 0.822 62.017 61.300 -0.176 0.000 1.404 36 I CB -0.046 37.867 38.000 -0.146 0.000 1.071 36 I HN -0.105 nan 8.210 nan 0.000 0.419 37 I N 0.644 121.032 120.570 -0.304 0.000 2.179 37 I HA -0.288 3.882 4.170 0.000 0.000 0.242 37 I C 2.336 178.313 176.117 -0.234 0.000 1.088 37 I CA 1.679 62.813 61.300 -0.277 0.000 1.357 37 I CB -2.001 35.772 38.000 -0.378 0.000 1.051 37 I HN 0.379 nan 8.210 nan 0.000 0.409 38 N N -0.140 118.365 118.700 -0.324 0.000 2.104 38 N HA -0.160 4.581 4.740 0.000 0.000 0.190 38 N C 1.047 176.561 175.510 0.007 0.000 1.024 38 N CA 1.071 54.016 53.050 -0.174 0.000 0.853 38 N CB -0.120 38.239 38.487 -0.212 0.000 1.008 38 N HN 0.469 nan 8.380 nan 0.000 0.424 42 V N 5.197 125.140 119.914 0.048 0.000 2.906 42 V HA 0.459 4.579 4.120 0.000 0.000 0.221 42 V C 1.706 177.838 176.094 0.062 0.000 1.147 42 V CA 1.074 63.385 62.300 0.019 0.000 1.235 42 V CB -0.290 31.524 31.823 -0.014 0.000 1.000 42 V HN 1.104 nan 8.190 nan 0.000 0.510 43 G N -0.007 108.816 108.800 0.038 0.000 2.254 43 G HA2 0.382 4.342 3.960 0.000 0.000 0.253 43 G HA3 0.382 4.342 3.960 0.000 0.000 0.253 43 G C 1.051 175.982 174.900 0.051 0.000 1.246 43 G CA 0.623 45.745 45.100 0.037 0.000 0.946 43 G HN 1.463 nan 8.290 nan 0.000 0.474 44 G N 1.337 110.168 108.800 0.052 0.000 2.143 44 G HA2 -0.275 3.685 3.960 0.000 0.000 0.249 44 G HA3 -0.275 3.685 3.960 0.000 0.000 0.249 44 G C 0.359 175.281 174.900 0.037 0.000 0.981 44 G CA 0.487 45.606 45.100 0.033 0.000 0.665 44 G HN 1.219 nan 8.290 nan 0.000 0.528 45 Y N 0.774 121.056 120.300 -0.030 0.000 2.578 45 Y HA 0.565 5.115 4.550 0.000 0.000 0.339 45 Y C 0.625 176.491 175.900 -0.056 0.000 1.231 45 Y CA 0.147 58.225 58.100 -0.037 0.000 1.461 45 Y CB 0.543 38.983 38.460 -0.033 0.000 1.323 45 Y HN 0.351 nan 8.280 nan 0.000 0.590 46 R N 5.686 125.472 120.500 -1.190 0.000 2.604 46 R HA 0.416 4.756 4.340 0.000 0.000 0.270 46 R C -2.878 172.705 176.300 -1.195 0.000 1.052 46 R CA -2.188 53.384 56.100 -0.880 0.000 0.902 46 R CB 1.749 31.783 30.300 -0.444 0.000 1.233 46 R HN 0.442 nan 8.270 nan 0.000 0.455 47 P HA 0.090 nan 4.420 nan 0.000 0.269 47 P C -2.167 174.645 177.300 -0.814 0.000 1.217 47 P CA -1.024 61.503 63.100 -0.956 0.000 0.783 47 P CB 0.598 31.340 31.700 -1.597 0.000 0.898 48 P HA -0.151 nan 4.420 nan 0.000 0.216 48 P C 1.035 178.291 177.300 -0.073 0.000 1.154 48 P CA 1.735 64.742 63.100 -0.157 0.000 0.865 48 P CB -0.520 31.220 31.700 0.067 0.000 0.789 49 W N -0.323 121.000 121.300 0.038 0.000 3.204 49 W HA 0.193 4.854 4.660 0.000 0.000 0.249 49 W C 0.687 177.213 176.519 0.011 0.000 1.322 49 W CA 0.155 57.519 57.345 0.032 0.000 1.593 49 W CB -1.055 28.427 29.460 0.036 0.000 1.122 49 W HN 0.014 nan 8.180 nan 0.000 0.710 50 E N 0.261 120.323 120.200 -0.230 0.000 2.601 50 E HA 0.101 4.451 4.350 0.000 0.000 0.219 50 E C -0.168 176.365 176.600 -0.111 0.000 0.964 50 E CA 0.004 56.327 56.400 -0.129 0.000 1.050 50 E CB 0.800 30.364 29.700 -0.227 0.000 1.068 50 E HN 0.028 nan 8.360 nan 0.000 0.496 51 S N 0.938 116.573 115.700 -0.107 0.000 2.536 51 S HA 0.088 4.558 4.470 0.000 0.000 0.246 51 S C -0.295 174.291 174.600 -0.023 0.000 1.077 51 S CA -0.595 57.561 58.200 -0.074 0.000 1.091 51 S CB 0.638 63.761 63.200 -0.128 0.000 1.148 51 S HN -0.039 nan 8.310 nan 0.000 0.447 52 D N 2.687 123.093 120.400 0.011 0.000 2.263 52 D HA -0.075 4.565 4.640 0.000 0.000 0.208 52 D C 1.624 177.949 176.300 0.041 0.000 0.971 52 D CA 0.879 54.903 54.000 0.040 0.000 0.867 52 D CB 0.350 41.173 40.800 0.037 0.000 0.929 52 D HN 0.679 nan 8.370 nan 0.000 0.492 53 E N 0.474 120.684 120.200 0.016 0.000 2.028 53 E HA -0.048 4.302 4.350 0.000 0.000 0.190 53 E C 2.491 179.103 176.600 0.019 0.000 0.984 53 E CA 0.331 56.741 56.400 0.016 0.000 0.800 53 E CB -0.149 29.551 29.700 -0.000 0.000 0.758 53 E HN 0.315 nan 8.360 nan 0.000 0.448 54 L N 0.737 121.954 121.223 -0.010 0.000 2.083 54 L HA -0.187 4.154 4.340 0.000 0.000 0.209 54 L C 2.631 179.516 176.870 0.026 0.000 1.083 54 L CA 0.428 55.257 54.840 -0.018 0.000 0.752 54 L CB -0.356 41.648 42.059 -0.093 0.000 0.899 54 L HN 0.134 nan 8.230 nan 0.000 0.433 55 L N 0.217 121.475 121.223 0.059 0.000 2.056 55 L HA -0.090 4.250 4.340 0.000 0.000 0.207 55 L C 2.617 179.638 176.870 0.252 0.000 1.078 55 L CA 1.938 56.875 54.840 0.162 0.000 0.749 55 L CB -0.703 41.470 42.059 0.190 0.000 0.901 55 L HN 0.126 nan 8.230 nan 0.000 0.433 56 A N -0.786 122.144 122.820 0.184 0.000 1.930 56 A HA -0.169 4.152 4.320 0.000 0.000 0.217 56 A C 2.203 179.887 177.584 0.166 0.000 1.175 56 A CA 1.699 53.852 52.037 0.194 0.000 0.627 56 A CB -0.905 18.161 19.000 0.110 0.000 0.815 56 A HN 0.479 nan 8.150 nan 0.000 0.443 57 L N -0.250 121.031 121.223 0.097 0.000 1.994 57 L HA -0.118 4.222 4.340 0.000 0.000 0.208 57 L C 2.389 179.279 176.870 0.033 0.000 1.071 57 L CA 2.893 57.766 54.840 0.054 0.000 0.745 57 L CB -1.264 40.811 42.059 0.025 0.000 0.892 57 L HN 0.332 nan 8.230 nan 0.000 0.431 58 T N -1.133 113.426 114.554 0.009 0.000 2.699 58 T HA -0.264 4.086 4.350 0.000 0.000 0.268 58 T C 1.406 175.998 174.700 -0.181 0.000 1.036 58 T CA 2.247 64.273 62.100 -0.123 0.000 1.147 58 T CB -0.576 68.193 68.868 -0.164 0.000 0.862 58 T HN 0.543 nan 8.240 nan 0.000 0.446 59 W N 1.139 122.453 121.300 0.024 0.000 2.467 59 W HA 0.075 4.735 4.660 0.000 0.000 0.275 59 W C 2.481 179.002 176.519 0.005 0.000 1.239 59 W CA 0.360 57.723 57.345 0.030 0.000 1.266 59 W CB -0.048 29.448 29.460 0.060 0.000 1.112 59 W HN 0.111 nan 8.180 nan 0.000 0.576 60 K N 0.794 121.303 120.400 0.180 0.000 2.025 60 K HA -0.126 4.194 4.320 0.000 0.000 0.207 60 K C 1.373 177.996 176.600 0.038 0.000 1.049 60 K CA 1.947 58.295 56.287 0.102 0.000 0.933 60 K CB -0.713 31.828 32.500 0.069 0.000 0.714 60 K HN 0.131 nan 8.250 nan 0.000 0.438 61 N N -0.167 118.526 118.700 -0.012 0.000 2.120 61 N HA -0.095 4.646 4.740 0.000 0.000 0.188 61 N C 1.778 177.241 175.510 -0.079 0.000 1.024 61 N CA 1.409 54.424 53.050 -0.058 0.000 0.852 61 N CB -0.125 38.308 38.487 -0.090 0.000 1.003 61 N HN 0.117 nan 8.380 nan 0.000 0.424 62 I N 0.722 121.223 120.570 -0.115 0.000 2.179 62 I HA -0.265 3.905 4.170 0.000 0.000 0.242 62 I C 2.103 178.220 176.117 -0.001 0.000 1.088 62 I CA 1.128 62.351 61.300 -0.128 0.000 1.357 62 I CB -0.456 37.372 38.000 -0.286 0.000 1.051 62 I HN 0.191 nan 8.210 nan 0.000 0.409 63 T N 0.098 114.697 114.554 0.074 0.000 2.684 63 T HA -0.192 4.158 4.350 0.000 0.000 0.267 63 T C 1.484 176.206 174.700 0.038 0.000 1.036 63 T CA 1.682 63.840 62.100 0.097 0.000 1.148 63 T CB -0.323 68.621 68.868 0.127 0.000 0.863 63 T HN 0.295 nan 8.240 nan 0.000 0.436 64 D N 0.687 121.090 120.400 0.005 0.000 2.178 64 D HA -0.005 4.635 4.640 0.000 0.000 0.202 64 D C 1.935 178.185 176.300 -0.083 0.000 0.974 64 D CA 0.498 54.478 54.000 -0.033 0.000 0.841 64 D CB -0.312 40.463 40.800 -0.041 0.000 0.953 64 D HN 0.168 nan 8.370 nan 0.000 0.478 65 L N 0.538 121.706 121.223 -0.091 0.000 2.109 65 L HA -0.066 4.274 4.340 0.000 0.000 0.207 65 L C 2.386 179.202 176.870 -0.091 0.000 1.086 65 L CA 1.424 56.155 54.840 -0.181 0.000 0.760 65 L CB -0.968 41.036 42.059 -0.092 0.000 0.910 65 L HN -0.010 nan 8.230 nan 0.000 0.437 66 T N -1.217 113.372 114.554 0.060 0.000 2.708 66 T HA -0.154 4.196 4.350 0.000 0.000 0.266 66 T C 2.051 176.810 174.700 0.099 0.000 1.037 66 T CA 1.500 63.690 62.100 0.150 0.000 1.146 66 T CB -0.313 68.629 68.868 0.122 0.000 0.865 66 T HN 0.077 nan 8.240 nan 0.000 0.435 67 V N 2.409 122.343 119.914 0.034 0.000 2.255 67 V HA -0.254 3.866 4.120 0.000 0.000 0.247 67 V C 2.233 178.324 176.094 -0.006 0.000 1.051 67 V CA 1.840 64.151 62.300 0.019 0.000 1.018 67 V CB -0.860 30.965 31.823 0.003 0.000 0.641 67 V HN 0.565 nan 8.190 nan 0.000 0.445 68 N N -0.382 118.265 118.700 -0.088 0.000 2.069 68 N HA -0.192 4.549 4.740 0.000 0.000 0.191 68 N C 1.924 177.379 175.510 -0.091 0.000 1.031 68 N CA 1.619 54.580 53.050 -0.150 0.000 0.852 68 N CB -0.311 37.996 38.487 -0.300 0.000 1.018 68 N HN 0.434 nan 8.380 nan 0.000 0.423 69 F N 1.259 121.213 119.950 0.006 0.000 2.134 69 F HA -0.113 4.414 4.527 0.000 0.000 0.299 69 F C 2.181 177.992 175.800 0.018 0.000 1.097 69 F CA 0.517 58.525 58.000 0.012 0.000 1.264 69 F CB -0.125 38.884 39.000 0.015 0.000 1.001 69 F HN 0.005 nan 8.300 nan 0.000 0.479 70 L N -0.328 121.017 121.223 0.204 0.000 2.027 70 L HA -0.233 4.107 4.340 0.000 0.000 0.206 70 L C 2.334 179.255 176.870 0.085 0.000 1.074 70 L CA 1.127 56.040 54.840 0.122 0.000 0.745 70 L CB -0.712 41.399 42.059 0.087 0.000 0.898 70 L HN 0.182 nan 8.230 nan 0.000 0.433 71 L N -0.181 121.080 121.223 0.063 0.000 2.131 71 L HA -0.170 4.170 4.340 0.000 0.000 0.210 71 L C 2.405 179.304 176.870 0.047 0.000 1.092 71 L CA 0.905 55.769 54.840 0.040 0.000 0.759 71 L CB -0.513 41.557 42.059 0.018 0.000 0.903 71 L HN 0.241 nan 8.230 nan 0.000 0.435 72 A N -1.328 121.534 122.820 0.070 0.000 2.276 72 A HA -0.031 4.289 4.320 0.000 0.000 0.212 72 A C 0.818 178.453 177.584 0.085 0.000 1.230 72 A CA 0.035 52.119 52.037 0.079 0.000 0.844 72 A CB -0.064 19.003 19.000 0.113 0.000 0.860 72 A HN 0.535 nan 8.150 nan 0.000 0.486 73 Q N -0.705 119.141 119.800 0.077 0.000 2.506 73 Q HA -0.143 4.197 4.340 0.000 0.000 0.268 73 Q C -0.967 175.076 176.000 0.072 0.000 1.002 73 Q CA 0.733 56.575 55.803 0.065 0.000 1.052 73 Q CB -2.412 26.357 28.738 0.050 0.000 1.383 73 Q HN 0.799 nan 8.270 nan 0.000 0.537 74 N N 1.303 120.062 118.700 0.098 0.000 2.405 74 N HA 0.274 5.014 4.740 0.000 0.000 0.299 74 N C -0.471 175.084 175.510 0.075 0.000 1.075 74 N CA -0.513 52.584 53.050 0.079 0.000 0.884 74 N CB 1.202 39.740 38.487 0.084 0.000 1.194 74 N HN -0.032 nan 8.380 nan 0.000 0.491 75 D N 0.635 121.070 120.400 0.059 0.000 2.341 75 D HA 0.228 4.868 4.640 0.000 0.000 0.245 75 D C -0.181 176.166 176.300 0.077 0.000 1.106 75 D CA 0.058 54.109 54.000 0.084 0.000 0.905 75 D CB 1.583 42.468 40.800 0.142 0.000 1.202 75 D HN 0.029 nan 8.370 nan 0.000 0.426 76 V N 1.934 121.909 119.914 0.103 0.000 2.448 76 V HA 0.282 4.402 4.120 0.000 0.000 0.295 76 V C 0.023 176.226 176.094 0.182 0.000 1.025 76 V CA -0.815 61.545 62.300 0.100 0.000 0.859 76 V CB 2.014 33.910 31.823 0.121 0.000 0.988 76 V HN 0.227 nan 8.190 nan 0.000 0.431 77 V N 6.228 126.245 119.914 0.171 0.000 2.313 77 V HA 0.418 4.539 4.120 0.000 0.000 0.278 77 V C -0.400 175.825 176.094 0.218 0.000 1.017 77 V CA -0.468 61.969 62.300 0.228 0.000 0.823 77 V CB 1.402 33.328 31.823 0.171 0.000 1.010 77 V HN 0.661 nan 8.190 nan 0.000 0.443 78 L N 4.642 125.972 121.223 0.178 0.000 2.282 78 L HA 0.719 5.059 4.340 0.000 0.000 0.288 78 L C -0.547 176.410 176.870 0.146 0.000 1.033 78 L CA 0.132 55.042 54.840 0.116 0.000 0.807 78 L CB 1.537 43.661 42.059 0.108 0.000 1.209 78 L HN 0.656 nan 8.230 nan 0.000 0.423 79 D N 4.835 125.304 120.400 0.114 0.000 2.440 79 D HA 0.420 5.060 4.640 0.000 0.000 0.239 79 D C -1.430 174.974 176.300 0.173 0.000 1.084 79 D CA 0.166 54.261 54.000 0.158 0.000 0.843 79 D CB 0.352 41.297 40.800 0.241 0.000 1.097 79 D HN 0.586 nan 8.370 nan 0.000 0.531 80 Y N 2.041 122.341 120.300 -0.000 0.000 2.925 80 Y HA 0.273 4.823 4.550 0.000 0.000 0.349 80 Y C -1.086 174.855 175.900 0.068 0.000 1.342 80 Y CA -1.262 56.822 58.100 -0.027 0.000 1.093 80 Y CB 0.913 39.269 38.460 -0.173 0.000 1.571 80 Y HN 0.100 nan 8.280 nan 0.000 0.438 81 I N 3.048 123.358 120.570 -0.433 0.000 2.352 81 I HA 0.524 4.695 4.170 0.000 0.000 0.290 81 I C -0.233 175.797 176.117 -0.145 0.000 1.036 81 I CA 0.026 61.157 61.300 -0.281 0.000 1.336 81 I CB 0.280 38.033 38.000 -0.411 0.000 1.407 81 I HN 0.575 nan 8.210 nan 0.000 0.497 82 A N 7.120 129.886 122.820 -0.090 0.000 2.408 82 A HA 0.777 5.097 4.320 0.000 0.000 0.295 82 A C -1.136 176.377 177.584 -0.118 0.000 1.040 82 A CA -0.436 51.588 52.037 -0.021 0.000 0.707 82 A CB 0.993 20.199 19.000 0.344 0.000 1.235 82 A HN 0.380 nan 8.150 nan 0.000 0.418 83 F N 1.857 121.888 119.950 0.135 0.000 2.461 83 F HA 0.571 5.098 4.527 0.000 0.000 0.332 83 F C -1.398 174.381 175.800 -0.036 0.000 1.073 83 F CA -1.996 56.085 58.000 0.136 0.000 1.017 83 F CB 0.535 39.529 39.000 -0.011 0.000 1.301 83 F HN 0.335 nan 8.300 nan 0.000 0.492 84 P HA -0.189 nan 4.420 nan 0.000 0.216 84 P C 0.795 178.050 177.300 -0.075 0.000 1.157 84 P CA 1.872 64.951 63.100 -0.035 0.000 0.880 84 P CB 0.177 31.945 31.700 0.113 0.000 0.791 85 D N -0.897 119.492 120.400 -0.019 0.000 2.092 85 D HA -0.171 4.469 4.640 0.000 0.000 0.193 85 D C 1.910 178.098 176.300 -0.188 0.000 0.994 85 D CA 1.301 55.257 54.000 -0.074 0.000 0.828 85 D CB -0.587 40.185 40.800 -0.047 0.000 0.963 85 D HN 0.231 nan 8.370 nan 0.000 0.450 86 E N 0.290 120.314 120.200 -0.294 0.000 2.072 86 E HA -0.028 4.322 4.350 0.000 0.000 0.191 86 E C 2.002 178.295 176.600 -0.511 0.000 0.985 86 E CA 1.135 57.160 56.400 -0.625 0.000 0.801 86 E CB -0.327 28.743 29.700 -1.050 0.000 0.750 86 E HN 0.250 nan 8.360 nan 0.000 0.452 87 A N 0.885 123.459 122.820 -0.411 0.000 1.902 87 A HA -0.266 4.054 4.320 0.000 0.000 0.217 87 A C 2.190 179.632 177.584 -0.236 0.000 1.181 87 A CA 1.890 53.664 52.037 -0.439 0.000 0.623 87 A CB -0.566 17.870 19.000 -0.941 0.000 0.818 87 A HN 0.236 nan 8.150 nan 0.000 0.443 88 E N 0.173 120.310 120.200 -0.105 0.000 2.051 88 E HA -0.094 4.256 4.350 0.000 0.000 0.192 88 E C 2.039 178.628 176.600 -0.020 0.000 0.991 88 E CA 1.720 58.139 56.400 0.032 0.000 0.799 88 E CB -0.451 29.251 29.700 0.003 0.000 0.748 88 E HN 0.474 nan 8.360 nan 0.000 0.449 89 A N 0.565 123.330 122.820 -0.091 0.000 1.877 89 A HA -0.161 4.160 4.320 0.000 0.000 0.216 89 A C 2.254 179.813 177.584 -0.041 0.000 1.186 89 A CA 1.642 53.633 52.037 -0.077 0.000 0.620 89 A CB -0.997 17.924 19.000 -0.131 0.000 0.822 89 A HN 0.409 nan 8.150 nan 0.000 0.443 90 L N -0.161 121.025 121.223 -0.061 0.000 2.012 90 L HA -0.121 4.219 4.340 0.000 0.000 0.210 90 L C 2.661 179.549 176.870 0.030 0.000 1.073 90 L CA 2.393 57.246 54.840 0.022 0.000 0.748 90 L CB -0.767 41.332 42.059 0.066 0.000 0.891 90 L HN 0.357 nan 8.230 nan 0.000 0.431 91 A N -1.100 121.732 122.820 0.020 0.000 1.908 91 A HA -0.280 4.041 4.320 0.000 0.000 0.218 91 A C 2.197 179.816 177.584 0.058 0.000 1.181 91 A CA 1.953 54.028 52.037 0.063 0.000 0.627 91 A CB -0.661 18.439 19.000 0.168 0.000 0.818 91 A HN 0.687 nan 8.150 nan 0.000 0.445 92 Q N -0.944 118.882 119.800 0.042 0.000 2.096 92 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 92 Q C 2.233 178.248 176.000 0.026 0.000 0.982 92 Q CA 2.023 57.843 55.803 0.029 0.000 0.850 92 Q CB -0.436 28.310 28.738 0.014 0.000 0.901 92 Q HN 0.724 nan 8.270 nan 0.000 0.422 93 T N 0.986 115.556 114.554 0.028 0.000 2.701 93 T HA -0.130 4.220 4.350 0.000 0.000 0.263 93 T C 2.151 176.870 174.700 0.032 0.000 1.040 93 T CA 1.671 63.789 62.100 0.029 0.000 1.147 93 T CB -0.555 68.335 68.868 0.037 0.000 0.865 93 T HN 0.351 nan 8.240 nan 0.000 0.426 94 V N 0.933 120.870 119.914 0.040 0.000 2.287 94 V HA -0.260 3.860 4.120 0.000 0.000 0.248 94 V C 2.406 178.521 176.094 0.034 0.000 1.053 94 V CA 2.134 64.457 62.300 0.039 0.000 1.027 94 V CB -1.195 30.655 31.823 0.046 0.000 0.646 94 V HN 0.410 nan 8.190 nan 0.000 0.447 95 Q N 0.522 120.343 119.800 0.036 0.000 2.226 95 Q HA -0.107 4.233 4.340 0.000 0.000 0.204 95 Q C 2.127 178.142 176.000 0.025 0.000 0.975 95 Q CA 1.835 57.658 55.803 0.033 0.000 0.866 95 Q CB -0.322 28.439 28.738 0.039 0.000 0.915 95 Q HN 0.814 nan 8.270 nan 0.000 0.440 96 A N -0.235 122.599 122.820 0.022 0.000 2.178 96 A HA 0.000 4.320 4.320 0.000 0.000 0.211 96 A C 1.498 179.091 177.584 0.015 0.000 1.157 96 A CA 0.557 52.604 52.037 0.017 0.000 0.780 96 A CB 0.196 19.205 19.000 0.015 0.000 0.828 96 A HN 0.193 nan 8.150 nan 0.000 0.476 97 K N -1.105 119.306 120.400 0.018 0.000 2.380 97 K HA 0.317 4.637 4.320 0.000 0.000 0.198 97 K C -0.815 175.795 176.600 0.017 0.000 1.070 97 K CA 0.252 56.548 56.287 0.015 0.000 1.040 97 K CB 1.241 33.750 32.500 0.014 0.000 0.903 97 K HN 0.229 nan 8.250 nan 0.000 0.549 98 V N 1.613 121.540 119.914 0.021 0.000 2.888 98 V HA 0.255 4.375 4.120 0.000 0.000 0.309 98 V C -1.081 175.026 176.094 0.023 0.000 1.114 98 V CA -1.237 61.077 62.300 0.023 0.000 0.940 98 V CB 2.302 34.143 31.823 0.029 0.000 1.021 98 V HN 0.008 nan 8.190 nan 0.000 0.426 99 D N 1.809 122.221 120.400 0.021 0.000 2.268 99 D HA 0.332 4.972 4.640 0.000 0.000 0.249 99 D C -0.314 175.999 176.300 0.021 0.000 1.008 99 D CA -0.070 53.942 54.000 0.020 0.000 0.939 99 D CB 1.317 42.127 40.800 0.017 0.000 1.170 99 D HN 0.743 nan 8.370 nan 0.000 0.468 100 D N 0.081 120.493 120.400 0.021 0.000 2.699 100 D HA -0.138 4.502 4.640 0.000 0.000 0.239 100 D C -0.781 175.530 176.300 0.019 0.000 1.136 100 D CA 0.476 54.488 54.000 0.020 0.000 0.668 100 D CB -0.982 39.830 40.800 0.020 0.000 1.060 100 D HN 0.022 nan 8.370 nan 0.000 0.429 101 V N 1.013 120.939 119.914 0.020 0.000 2.350 101 V HA 0.183 4.304 4.120 0.000 0.000 0.285 101 V C 0.541 176.642 176.094 0.011 0.000 1.014 101 V CA -0.623 61.685 62.300 0.012 0.000 0.831 101 V CB 1.896 33.730 31.823 0.018 0.000 1.000 101 V HN 0.114 nan 8.190 nan 0.000 0.433 102 E N 5.487 125.682 120.200 -0.009 0.000 2.105 102 E HA 0.430 4.780 4.350 0.000 0.000 0.285 102 E C -0.834 175.737 176.600 -0.047 0.000 1.055 102 E CA -0.415 55.983 56.400 -0.002 0.000 0.843 102 E CB 0.762 30.458 29.700 -0.006 0.000 1.067 102 E HN 0.638 nan 8.360 nan 0.000 0.398 103 I N 4.572 125.151 120.570 0.014 0.000 2.385 103 I HA 0.351 4.521 4.170 0.000 0.000 0.294 103 I C 0.345 176.469 176.117 0.011 0.000 0.988 103 I CA -0.605 60.679 61.300 -0.027 0.000 1.265 103 I CB 1.325 39.330 38.000 0.008 0.000 1.388 103 I HN 0.397 nan 8.210 nan 0.000 0.480 104 R N 5.299 125.764 120.500 -0.059 0.000 2.534 104 R HA 0.468 4.808 4.340 0.000 0.000 0.301 104 R C -1.338 175.001 176.300 0.064 0.000 0.961 104 R CA -0.638 55.511 56.100 0.083 0.000 0.871 104 R CB 2.372 32.749 30.300 0.129 0.000 1.170 104 R HN 0.496 nan 8.270 nan 0.000 0.446 105 F N 4.718 124.587 119.950 -0.134 0.000 2.411 105 F HA 0.546 5.074 4.527 0.000 0.000 0.352 105 F C -0.797 174.986 175.800 -0.029 0.000 1.123 105 F CA -0.808 57.015 58.000 -0.296 0.000 1.044 105 F CB 0.783 39.324 39.000 -0.765 0.000 1.135 105 F HN 0.343 nan 8.300 nan 0.000 0.461 106 I N 7.828 128.115 120.570 -0.471 0.000 2.512 106 I HA 0.318 4.488 4.170 0.000 0.000 0.287 106 I C -0.922 174.838 176.117 -0.594 0.000 1.069 106 I CA -0.493 60.516 61.300 -0.486 0.000 1.056 106 I CB 2.158 39.863 38.000 -0.492 0.000 1.229 106 I HN 0.454 nan 8.210 nan 0.000 0.429 107 I N 7.032 127.249 120.570 -0.588 0.000 2.330 107 I HA 0.320 4.490 4.170 0.000 0.000 0.286 107 I C -0.272 175.684 176.117 -0.269 0.000 1.025 107 I CA -0.475 60.440 61.300 -0.642 0.000 1.197 107 I CB 0.787 38.094 38.000 -1.155 0.000 1.358 107 I HN 0.316 nan 8.210 nan 0.000 0.467 108 L N 5.734 126.857 121.223 -0.168 0.000 2.360 108 L HA 0.226 4.566 4.340 0.000 0.000 0.276 108 L C -0.819 176.120 176.870 0.115 0.000 1.121 108 L CA 0.187 55.005 54.840 -0.036 0.000 0.845 108 L CB 0.386 42.379 42.059 -0.109 0.000 1.143 108 L HN 0.526 nan 8.230 nan 0.000 0.452 109 W N 1.797 123.036 121.300 -0.101 0.000 2.950 109 W HA 0.507 5.167 4.660 0.000 0.000 0.340 109 W C 0.600 177.089 176.519 -0.051 0.000 1.139 109 W CA -0.259 57.066 57.345 -0.032 0.000 1.188 109 W CB 2.045 31.581 29.460 0.128 0.000 1.426 109 W HN 0.637 nan 8.180 nan 0.000 0.531 110 T N -2.223 112.337 114.554 0.010 0.000 3.413 110 T HA 0.357 4.707 4.350 0.000 0.000 0.187 110 T C -0.192 174.487 174.700 -0.034 0.000 0.961 110 T CA -0.037 62.040 62.100 -0.038 0.000 1.085 110 T CB 0.776 69.578 68.868 -0.111 0.000 1.345 110 T HN 0.425 nan 8.240 nan 0.000 0.326 111 N N -0.229 118.407 118.700 -0.107 0.000 2.928 111 N HA 0.168 4.908 4.740 0.000 0.000 0.247 111 N C 0.241 175.679 175.510 -0.120 0.000 1.141 111 N CA -0.523 52.480 53.050 -0.078 0.000 0.977 111 N CB 1.630 40.073 38.487 -0.073 0.000 1.663 111 N HN 0.245 nan 8.380 nan 0.000 0.509 112 R N 1.529 121.976 120.500 -0.087 0.000 2.091 112 R HA -0.134 4.207 4.340 0.000 0.000 0.238 112 R C 1.170 177.427 176.300 -0.070 0.000 1.136 112 R CA 1.486 57.533 56.100 -0.089 0.000 0.959 112 R CB -0.156 30.123 30.300 -0.035 0.000 0.856 112 R HN 0.656 nan 8.270 nan 0.000 0.437 113 E N 0.364 120.534 120.200 -0.050 0.000 2.152 113 E HA -0.124 4.226 4.350 0.000 0.000 0.192 113 E C 1.932 178.502 176.600 -0.051 0.000 0.983 113 E CA 0.530 56.906 56.400 -0.041 0.000 0.818 113 E CB 0.151 29.835 29.700 -0.027 0.000 0.758 113 E HN 0.297 nan 8.360 nan 0.000 0.467 114 E N 0.893 121.053 120.200 -0.066 0.000 2.031 114 E HA -0.151 4.199 4.350 0.000 0.000 0.193 114 E C 2.244 178.799 176.600 -0.075 0.000 0.994 114 E CA 0.760 57.118 56.400 -0.070 0.000 0.800 114 E CB -0.293 29.355 29.700 -0.086 0.000 0.752 114 E HN 0.315 nan 8.360 nan 0.000 0.447 115 L N 0.869 122.034 121.223 -0.098 0.000 2.353 115 L HA -0.153 4.187 4.340 0.000 0.000 0.220 115 L C 2.510 179.339 176.870 -0.068 0.000 1.133 115 L CA 0.307 55.089 54.840 -0.097 0.000 0.798 115 L CB -0.524 41.454 42.059 -0.134 0.000 0.922 115 L HN 0.127 nan 8.230 nan 0.000 0.445 116 L N -0.326 120.862 121.223 -0.059 0.000 2.093 116 L HA -0.129 4.212 4.340 0.000 0.000 0.208 116 L C 2.624 179.474 176.870 -0.034 0.000 1.085 116 L CA 1.703 56.517 54.840 -0.042 0.000 0.755 116 L CB -0.384 41.654 42.059 -0.036 0.000 0.904 116 L HN 0.076 nan 8.230 nan 0.000 0.435 117 R N -0.525 119.954 120.500 -0.035 0.000 2.146 117 R HA 0.131 4.471 4.340 0.000 0.000 0.206 117 R C 2.272 178.554 176.300 -0.029 0.000 1.049 117 R CA 0.587 56.670 56.100 -0.028 0.000 1.029 117 R CB -0.662 29.622 30.300 -0.026 0.000 0.949 117 R HN 0.243 nan 8.270 nan 0.000 0.471 118 R N 1.807 122.285 120.500 -0.038 0.000 2.170 118 R HA -0.129 4.211 4.340 0.000 0.000 0.242 118 R C 1.409 177.692 176.300 -0.029 0.000 1.145 118 R CA 1.954 58.032 56.100 -0.038 0.000 0.984 118 R CB -0.235 30.035 30.300 -0.051 0.000 0.869 118 R HN 0.451 nan 8.270 nan 0.000 0.455 119 D N -1.532 118.851 120.400 -0.027 0.000 2.379 119 D HA 0.052 4.692 4.640 0.000 0.000 0.208 119 D C 0.948 177.240 176.300 -0.013 0.000 1.065 119 D CA 0.480 54.470 54.000 -0.018 0.000 0.848 119 D CB 0.078 40.867 40.800 -0.018 0.000 0.949 119 D HN 0.149 nan 8.370 nan 0.000 0.509 120 A N 0.427 123.238 122.820 -0.015 0.000 2.277 120 A HA 0.101 4.421 4.320 0.000 0.000 0.208 120 A C 1.064 178.643 177.584 -0.009 0.000 1.202 120 A CA 0.468 52.498 52.037 -0.011 0.000 0.762 120 A CB -0.438 18.555 19.000 -0.013 0.000 0.770 120 A HN 0.238 nan 8.150 nan 0.000 0.487 121 L N -1.002 120.216 121.223 -0.009 0.000 3.347 121 L HA 0.228 4.568 4.340 0.000 0.000 0.306 121 L C 1.640 178.508 176.870 -0.004 0.000 1.301 121 L CA 0.093 54.929 54.840 -0.006 0.000 0.985 121 L CB 0.205 42.259 42.059 -0.009 0.000 1.400 121 L HN 0.496 nan 8.230 nan 0.000 0.601 122 R N 0.186 120.686 120.500 -0.001 0.000 2.064 122 R HA 0.182 4.522 4.340 0.000 0.000 0.221 122 R C 0.789 177.092 176.300 0.006 0.000 1.136 122 R CA 0.435 56.538 56.100 0.004 0.000 0.980 122 R CB 0.249 30.555 30.300 0.009 0.000 0.876 122 R HN 0.084 nan 8.270 nan 0.000 0.437 123 K N 0.259 120.662 120.400 0.005 0.000 3.062 123 K HA 0.158 4.478 4.320 0.000 0.000 0.214 123 K C -1.743 174.859 176.600 0.004 0.000 1.349 123 K CA -0.159 56.131 56.287 0.005 0.000 0.805 123 K CB 0.623 33.128 32.500 0.008 0.000 1.242 123 K HN 0.094 nan 8.250 nan 0.000 0.527 130 E N 0.695 120.881 120.200 -0.024 0.000 2.130 130 E HA -0.168 4.182 4.350 0.000 0.000 0.196 130 E C 2.260 178.838 176.600 -0.037 0.000 0.998 130 E CA 0.946 57.330 56.400 -0.028 0.000 0.806 130 E CB -0.210 29.475 29.700 -0.025 0.000 0.738 130 E HN 0.368 nan 8.360 nan 0.000 0.459 131 R N 1.203 121.677 120.500 -0.044 0.000 2.211 131 R HA -0.122 4.218 4.340 0.000 0.000 0.240 131 R C 1.819 178.088 176.300 -0.052 0.000 1.144 131 R CA 0.842 56.904 56.100 -0.064 0.000 0.992 131 R CB -0.859 29.396 30.300 -0.076 0.000 0.869 131 R HN 0.210 nan 8.270 nan 0.000 0.462 132 C N 0.328 119.605 119.300 -0.040 0.000 2.443 132 C HA 0.018 4.478 4.460 0.000 0.000 0.290 132 C C 2.440 177.403 174.990 -0.044 0.000 1.476 132 C CA 0.299 59.294 59.018 -0.039 0.000 1.772 132 C CB -0.988 26.725 27.740 -0.045 0.000 1.714 132 C HN 0.428 nan 8.230 nan 0.000 0.562 133 L N -0.286 120.915 121.223 -0.037 0.000 2.463 133 L HA 0.042 4.382 4.340 0.000 0.000 0.219 133 L C 2.389 179.260 176.870 0.002 0.000 1.088 133 L CA 0.621 55.446 54.840 -0.025 0.000 0.849 133 L CB -0.422 41.624 42.059 -0.021 0.000 1.012 133 L HN 0.354 nan 8.230 nan 0.000 0.468 134 E N 0.714 120.904 120.200 -0.017 0.000 2.058 134 E HA -0.246 4.104 4.350 0.000 0.000 0.194 134 E C 2.197 178.814 176.600 0.028 0.000 0.997 134 E CA 1.218 57.606 56.400 -0.021 0.000 0.801 134 E CB -0.124 29.526 29.700 -0.083 0.000 0.746 134 E HN 0.441 nan 8.360 nan 0.000 0.450 135 L N 0.668 121.925 121.223 0.057 0.000 2.217 135 L HA -0.131 4.209 4.340 0.000 0.000 0.211 135 L C 2.386 179.433 176.870 0.295 0.000 1.107 135 L CA 0.297 55.228 54.840 0.152 0.000 0.783 135 L CB -0.089 42.073 42.059 0.172 0.000 0.919 135 L HN 0.041 nan 8.230 nan 0.000 0.442 136 V N 0.788 120.820 119.914 0.198 0.000 2.237 136 V HA -0.303 3.817 4.120 0.000 0.000 0.245 136 V C 2.408 178.752 176.094 0.417 0.000 1.046 136 V CA 2.292 64.731 62.300 0.231 0.000 1.007 136 V CB -0.684 31.122 31.823 -0.028 0.000 0.638 136 V HN 0.650 nan 8.190 nan 0.000 0.445 137 E N -0.019 120.329 120.200 0.246 0.000 2.338 137 E HA -0.242 4.108 4.350 0.000 0.000 0.197 137 E C 1.877 178.593 176.600 0.193 0.000 1.007 137 E CA 1.391 57.923 56.400 0.221 0.000 0.849 137 E CB -0.295 29.474 29.700 0.115 0.000 0.774 137 E HN 0.691 nan 8.360 nan 0.000 0.506 138 E N 0.274 120.570 120.200 0.160 0.000 2.047 138 E HA -0.114 4.236 4.350 0.000 0.000 0.191 138 E C 1.630 178.258 176.600 0.047 0.000 0.987 138 E CA 0.994 57.385 56.400 -0.014 0.000 0.799 138 E CB -0.151 29.482 29.700 -0.113 0.000 0.752 138 E HN 0.258 nan 8.360 nan 0.000 0.449 139 F N 1.790 121.999 119.950 0.432 0.000 2.171 139 F HA -0.164 4.363 4.527 0.000 0.000 0.300 139 F C 2.212 178.269 175.800 0.428 0.000 1.090 139 F CA 1.238 59.569 58.000 0.551 0.000 1.293 139 F CB -0.231 39.209 39.000 0.733 0.000 1.013 139 F HN 0.024 nan 8.300 nan 0.000 0.486 140 E N -0.202 120.333 120.200 0.559 0.000 2.031 140 E HA -0.194 4.156 4.350 0.000 0.000 0.193 140 E C 2.344 179.054 176.600 0.184 0.000 0.994 140 E CA 1.726 58.310 56.400 0.306 0.000 0.800 140 E CB -0.500 29.367 29.700 0.280 0.000 0.752 140 E HN 0.404 nan 8.360 nan 0.000 0.447 141 S N 1.143 116.926 115.700 0.138 0.000 2.442 141 S HA -0.094 4.376 4.470 0.000 0.000 0.236 141 S C 1.695 176.319 174.600 0.040 0.000 1.007 141 S CA 0.783 59.018 58.200 0.059 0.000 0.965 141 S CB -0.095 63.114 63.200 0.015 0.000 0.773 141 S HN 0.007 nan 8.310 nan 0.000 0.504 142 K N 1.465 121.900 120.400 0.060 0.000 2.574 142 K HA 0.110 4.430 4.320 0.000 0.000 0.193 142 K C 1.270 177.948 176.600 0.129 0.000 1.035 142 K CA 0.578 56.895 56.287 0.050 0.000 0.982 142 K CB -1.270 31.262 32.500 0.052 0.000 0.795 142 K HN 0.646 nan 8.250 nan 0.000 0.491 143 G N 2.507 111.389 108.800 0.137 0.000 2.393 143 G HA2 -0.264 3.696 3.960 0.000 0.000 0.299 143 G HA3 -0.264 3.696 3.960 0.000 0.000 0.299 143 G C 0.077 175.098 174.900 0.201 0.000 0.990 143 G CA 0.112 45.288 45.100 0.127 0.000 1.118 143 G HN 0.305 nan 8.290 nan 0.000 0.513 144 I N 0.073 120.840 120.570 0.329 0.000 2.519 144 I HA 0.166 4.336 4.170 0.000 0.000 0.287 144 I C 0.939 177.312 176.117 0.427 0.000 1.047 144 I CA -0.787 60.808 61.300 0.491 0.000 1.381 144 I CB 0.794 39.243 38.000 0.747 0.000 1.417 144 I HN 0.147 nan 8.210 nan 0.000 0.540 145 D N 3.849 124.497 120.400 0.414 0.000 2.449 145 D HA -0.099 4.541 4.640 0.000 0.000 0.236 145 D C 0.705 177.118 176.300 0.188 0.000 1.149 145 D CA 0.383 54.489 54.000 0.176 0.000 0.878 145 D CB 1.084 41.876 40.800 -0.013 0.000 1.198 145 D HN 0.502 nan 8.370 nan 0.000 0.446 146 E N 1.251 121.448 120.200 -0.005 0.000 2.482 146 E HA -0.099 4.251 4.350 0.000 0.000 0.196 146 E C 1.785 178.399 176.600 0.023 0.000 1.047 146 E CA 0.363 56.733 56.400 -0.050 0.000 0.869 146 E CB 0.077 29.683 29.700 -0.156 0.000 0.836 146 E HN 0.444 nan 8.360 nan 0.000 0.520 147 R N -0.467 119.962 120.500 -0.120 0.000 2.236 147 R HA -0.090 4.250 4.340 0.000 0.000 0.208 147 R C 0.700 176.959 176.300 -0.068 0.000 1.036 147 R CA 0.887 56.859 56.100 -0.214 0.000 1.001 147 R CB -0.316 29.754 30.300 -0.383 0.000 0.896 147 R HN 0.211 nan 8.270 nan 0.000 0.464 148 Y N 0.155 120.645 120.300 0.316 0.000 2.517 148 Y HA 0.246 4.796 4.550 0.000 0.000 0.281 148 Y C 0.397 176.440 175.900 0.238 0.000 1.125 148 Y CA -0.894 57.412 58.100 0.343 0.000 1.283 148 Y CB -0.157 38.464 38.460 0.269 0.000 1.042 148 Y HN -0.169 nan 8.280 nan 0.000 0.547 149 F N -0.050 120.031 119.950 0.217 0.000 2.429 149 F HA 0.178 4.705 4.527 0.000 0.000 0.348 149 F C -0.046 175.951 175.800 0.328 0.000 1.109 149 F CA -0.763 57.305 58.000 0.112 0.000 1.232 149 F CB 0.230 39.163 39.000 -0.112 0.000 1.157 149 F HN -0.078 nan 8.300 nan 0.000 0.564 150 Y N 4.069 124.534 120.300 0.275 0.000 2.594 150 Y HA 0.227 4.777 4.550 0.000 0.000 0.338 150 Y C -0.259 175.763 175.900 0.203 0.000 1.019 150 Y CA -1.135 57.117 58.100 0.252 0.000 1.306 150 Y CB 0.363 38.892 38.460 0.114 0.000 1.094 150 Y HN 0.548 nan 8.280 nan 0.000 0.534 151 N N 3.347 122.262 118.700 0.359 0.000 2.420 151 N HA 0.002 4.742 4.740 0.000 0.000 0.262 151 N C 0.295 175.792 175.510 -0.020 0.000 1.144 151 N CA 0.634 53.795 53.050 0.185 0.000 0.952 151 N CB 1.249 39.863 38.487 0.211 0.000 1.081 151 N HN 0.753 nan 8.380 nan 0.000 0.480 152 T N -0.707 113.764 114.554 -0.138 0.000 3.266 152 T HA 0.055 4.405 4.350 0.000 0.000 0.278 152 T C 1.426 176.061 174.700 -0.109 0.000 1.010 152 T CA -0.247 61.732 62.100 -0.202 0.000 0.909 152 T CB -0.384 68.280 68.868 -0.341 0.000 1.122 152 T HN 0.347 nan 8.240 nan 0.000 0.536 153 S N 0.653 116.295 115.700 -0.098 0.000 2.453 153 S HA -0.092 4.378 4.470 0.000 0.000 0.231 153 S C 1.469 175.966 174.600 -0.171 0.000 1.005 153 S CA 0.366 58.472 58.200 -0.158 0.000 0.949 153 S CB -0.599 62.468 63.200 -0.221 0.000 0.774 153 S HN 0.626 nan 8.310 nan 0.000 0.510 154 H N 0.238 119.310 119.070 0.003 0.000 2.586 154 H HA 0.449 5.005 4.556 0.000 0.000 0.273 154 H C 0.245 175.573 175.328 -0.000 0.000 0.997 154 H CA -0.331 55.721 56.048 0.008 0.000 1.177 154 H CB 0.143 29.920 29.762 0.025 0.000 1.471 154 H HN 0.298 nan 8.280 nan 0.000 0.538 155 L N 1.020 122.290 121.223 0.078 0.000 2.454 155 L HA 0.240 4.580 4.340 0.000 0.000 0.256 155 L C 0.725 177.603 176.870 0.013 0.000 1.136 155 L CA -0.188 54.674 54.840 0.037 0.000 0.804 155 L CB 0.798 42.851 42.059 -0.010 0.000 1.181 155 L HN 0.059 nan 8.230 nan 0.000 0.469 156 Q N 1.956 121.761 119.800 0.007 0.000 2.309 156 Q HA 0.321 4.661 4.340 0.000 0.000 0.264 156 Q C -1.637 174.354 176.000 -0.016 0.000 1.008 156 Q CA -1.733 54.069 55.803 -0.002 0.000 0.853 156 Q CB 1.913 30.655 28.738 0.006 0.000 1.314 156 Q HN 0.317 nan 8.270 nan 0.000 0.448 157 P HA -0.117 nan 4.420 nan 0.000 0.222 157 P C 0.999 178.285 177.300 -0.024 0.000 1.147 157 P CA 1.113 64.194 63.100 -0.031 0.000 0.790 157 P CB 0.316 31.997 31.700 -0.032 0.000 0.780 158 T N -0.897 113.647 114.554 -0.016 0.000 3.160 158 T HA 0.066 4.416 4.350 0.000 0.000 0.257 158 T C 1.027 175.722 174.700 -0.008 0.000 1.147 158 T CA 0.601 62.694 62.100 -0.012 0.000 1.064 158 T CB -1.153 67.710 68.868 -0.008 0.000 0.949 158 T HN 0.236 nan 8.240 nan 0.000 0.526 159 N N 0.072 118.768 118.700 -0.007 0.000 2.235 159 N HA 0.166 4.906 4.740 0.000 0.000 0.231 159 N C 1.075 176.584 175.510 -0.002 0.000 1.177 159 N CA -0.247 52.804 53.050 0.002 0.000 0.874 159 N CB 0.434 38.929 38.487 0.014 0.000 1.097 159 N HN 0.140 nan 8.380 nan 0.000 0.518 160 L N 1.603 122.815 121.223 -0.018 0.000 2.051 160 L HA -0.211 4.129 4.340 0.000 0.000 0.214 160 L C 1.231 178.087 176.870 -0.023 0.000 1.076 160 L CA 2.003 56.825 54.840 -0.029 0.000 0.758 160 L CB -0.622 41.410 42.059 -0.044 0.000 0.890 160 L HN 0.172 nan 8.230 nan 0.000 0.433 161 N N -0.791 117.898 118.700 -0.020 0.000 2.309 161 N HA -0.164 4.576 4.740 0.000 0.000 0.182 161 N C 1.350 176.861 175.510 0.000 0.000 1.018 161 N CA 1.178 54.216 53.050 -0.019 0.000 0.876 161 N CB -0.101 38.374 38.487 -0.018 0.000 0.972 161 N HN 0.485 nan 8.380 nan 0.000 0.434 162 D N 0.682 121.093 120.400 0.017 0.000 2.123 162 D HA -0.040 4.600 4.640 0.000 0.000 0.200 162 D C 1.977 178.320 176.300 0.072 0.000 0.976 162 D CA 0.654 54.678 54.000 0.040 0.000 0.831 162 D CB -0.045 40.783 40.800 0.047 0.000 0.974 162 D HN 0.278 nan 8.370 nan 0.000 0.469 163 I N 1.434 122.056 120.570 0.086 0.000 2.127 163 I HA -0.253 3.917 4.170 0.000 0.000 0.241 163 I C 2.635 178.830 176.117 0.131 0.000 1.075 163 I CA 1.092 62.494 61.300 0.170 0.000 1.334 163 I CB -0.343 37.712 38.000 0.091 0.000 1.040 163 I HN -0.047 nan 8.210 nan 0.000 0.405 164 V N -1.539 118.392 119.914 0.029 0.000 2.759 164 V HA -0.184 3.936 4.120 0.000 0.000 0.256 164 V C 2.333 178.404 176.094 -0.038 0.000 1.080 164 V CA 1.561 63.836 62.300 -0.042 0.000 1.101 164 V CB -0.748 31.018 31.823 -0.095 0.000 0.698 164 V HN 0.252 nan 8.190 nan 0.000 0.477 165 K N 1.421 121.823 120.400 0.003 0.000 2.103 165 K HA -0.035 4.285 4.320 0.000 0.000 0.204 165 K C 2.056 178.681 176.600 0.041 0.000 1.052 165 K CA 1.572 57.867 56.287 0.014 0.000 0.945 165 K CB -0.463 32.049 32.500 0.021 0.000 0.722 165 K HN 0.653 nan 8.250 nan 0.000 0.443 166 N N 0.345 119.083 118.700 0.063 0.000 2.083 166 N HA -0.132 4.608 4.740 0.000 0.000 0.190 166 N C 1.427 176.998 175.510 0.103 0.000 1.047 166 N CA 1.701 54.797 53.050 0.076 0.000 0.845 166 N CB -0.225 38.311 38.487 0.081 0.000 1.025 166 N HN 0.126 nan 8.380 nan 0.000 0.428 167 L N -0.772 120.485 121.223 0.057 0.000 2.549 167 L HA 0.105 4.445 4.340 0.000 0.000 0.230 167 L C 1.942 178.890 176.870 0.130 0.000 1.162 167 L CA 1.477 56.330 54.840 0.022 0.000 0.834 167 L CB -0.754 41.139 42.059 -0.276 0.000 0.947 167 L HN 0.152 nan 8.230 nan 0.000 0.452 168 K N 0.257 120.714 120.400 0.096 0.000 2.243 168 K HA -0.031 4.289 4.320 0.000 0.000 0.201 168 K C 1.501 178.249 176.600 0.246 0.000 1.051 168 K CA 1.412 57.799 56.287 0.166 0.000 0.970 168 K CB 0.138 32.655 32.500 0.027 0.000 0.755 168 K HN 0.651 nan 8.250 nan 0.000 0.465 169 T N -2.443 112.216 114.554 0.174 0.000 2.954 169 T HA 0.086 4.436 4.350 0.000 0.000 0.252 169 T C 0.629 175.410 174.700 0.135 0.000 0.983 169 T CA -0.526 61.660 62.100 0.143 0.000 0.941 169 T CB -0.221 68.704 68.868 0.093 0.000 1.141 169 T HN -0.042 nan 8.240 nan 0.000 0.500 170 N N 4.033 122.830 118.700 0.160 0.000 2.365 170 N HA 0.058 4.798 4.740 0.000 0.000 0.265 170 N C -1.384 174.182 175.510 0.093 0.000 1.288 170 N CA -1.162 51.948 53.050 0.100 0.000 0.869 170 N CB 1.486 40.040 38.487 0.111 0.000 1.071 170 N HN 0.169 nan 8.380 nan 0.000 0.480 171 P HA -0.097 nan 4.420 nan 0.000 0.229 171 P C 1.000 178.277 177.300 -0.039 0.000 1.160 171 P CA 0.704 63.815 63.100 0.019 0.000 0.777 171 P CB 0.186 31.889 31.700 0.005 0.000 0.814 172 R N 0.042 120.405 120.500 -0.228 0.000 2.127 172 R HA -0.090 4.250 4.340 0.000 0.000 0.238 172 R C 1.446 177.590 176.300 -0.260 0.000 1.134 172 R CA 1.411 57.293 56.100 -0.364 0.000 0.975 172 R CB -1.493 28.425 30.300 -0.636 0.000 0.865 172 R HN 0.178 nan 8.270 nan 0.000 0.447 173 F N 0.727 120.779 119.950 0.170 0.000 2.765 173 F HA 0.249 4.776 4.527 0.000 0.000 0.302 173 F C 1.871 177.881 175.800 0.351 0.000 1.111 173 F CA -0.414 57.775 58.000 0.314 0.000 1.359 173 F CB -0.040 39.079 39.000 0.198 0.000 1.097 173 F HN -0.085 nan 8.300 nan 0.000 0.577 174 I N 0.674 121.468 120.570 0.373 0.000 3.185 174 I HA -0.281 3.889 4.170 0.000 0.000 0.286 174 I C 0.310 176.681 176.117 0.424 0.000 1.323 174 I CA 0.797 62.281 61.300 0.306 0.000 1.392 174 I CB -0.686 37.423 38.000 0.181 0.000 1.063 174 I HN 0.255 nan 8.210 nan 0.000 0.525 175 F N -0.225 119.946 119.950 0.369 0.000 2.807 175 F HA -0.313 4.214 4.527 0.000 0.000 0.297 175 F C 1.081 177.044 175.800 0.272 0.000 1.024 175 F CA -0.616 57.588 58.000 0.340 0.000 1.008 175 F CB -1.414 37.652 39.000 0.109 0.000 1.142 175 F HN 0.151 nan 8.300 nan 0.000 0.829 176 C N 0.000 119.485 119.300 0.309 0.000 2.653 176 C HA 0.000 4.460 4.460 0.000 0.000 0.325 176 C CA 0.000 59.065 59.018 0.079 0.000 1.963 176 C CB 0.000 27.767 27.740 0.045 0.000 2.134 176 C HN 0.000 nan 8.230 nan 0.000 0.568