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 3bgz_1_A DATA FIRST_RESID 33 DATA SEQUENCE PLESQYQVGP LLGSGGFGSV YSGIRVSDNL PVAIKHVEKD RISDWGEXXX DATA SEQUENCE XXRVPMEVVL LKKVSSGFSG VIRLLDWFER PDSFVLILER PEPVQDLFDF DATA SEQUENCE ITERGALQEE LARSFFWQVL EAVRHCHNCG VLHRDIKDEN ILIDLNRGEL DATA SEQUENCE KLIDFGSGAL LKDTVYTDFD GTRVYSPPEW IRYHRYHGRS AAVWSLGILL DATA SEQUENCE YDMVCGDIPF EHDEEIIRGQ VFFRQRVSXE CQHLIRWCLA LRPSDRPTFE DATA SEQUENCE EIQNHPWMQD VLLPQETAEI HLH 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 33 P HA 0.000 nan 4.420 nan 0.000 0.216 33 P C 0.000 177.243 177.300 -0.096 0.000 1.155 33 P CA 0.000 63.089 63.100 -0.018 0.000 0.800 33 P CB 0.000 31.672 31.700 -0.047 0.000 0.726 34 L N 0.823 121.861 121.223 -0.308 0.000 2.262 34 L HA 0.178 4.521 4.340 0.006 0.000 0.197 34 L C 1.619 178.377 176.870 -0.187 0.000 1.073 34 L CA 1.831 56.323 54.840 -0.580 0.000 0.800 34 L CB -0.829 40.592 42.059 -1.063 0.000 0.987 34 L HN 0.561 nan 8.230 nan 0.000 0.470 35 E N -0.371 119.741 120.200 -0.146 0.000 2.478 35 E HA -0.143 4.210 4.350 0.006 0.000 0.198 35 E C 1.849 178.418 176.600 -0.051 0.000 1.046 35 E CA 1.035 57.396 56.400 -0.065 0.000 0.870 35 E CB -0.626 29.032 29.700 -0.070 0.000 0.818 35 E HN 0.561 nan 8.360 nan 0.000 0.527 36 S N 1.541 117.199 115.700 -0.070 0.000 2.345 36 S HA -0.169 4.305 4.470 0.006 0.000 0.219 36 S C 1.952 176.492 174.600 -0.099 0.000 1.031 36 S CA 1.427 59.586 58.200 -0.068 0.000 0.984 36 S CB -0.161 63.004 63.200 -0.059 0.000 0.874 36 S HN 0.549 nan 8.310 nan 0.000 0.451 37 Q N -1.158 118.545 119.800 -0.162 0.000 2.360 37 Q HA 0.213 4.556 4.340 0.006 0.000 0.202 37 Q C -0.962 174.660 176.000 -0.630 0.000 0.915 37 Q CA -0.028 55.563 55.803 -0.354 0.000 0.943 37 Q CB -0.007 28.493 28.738 -0.397 0.000 1.064 37 Q HN 0.619 nan 8.270 nan 0.000 0.511 38 Y N 0.946 121.233 120.300 -0.023 0.000 2.354 38 Y HA 0.259 4.813 4.550 0.006 0.000 0.330 38 Y C -0.720 175.168 175.900 -0.020 0.000 1.011 38 Y CA -1.104 56.990 58.100 -0.010 0.000 1.099 38 Y CB 1.898 40.353 38.460 -0.007 0.000 1.179 38 Y HN 0.011 nan 8.280 nan 0.000 0.442 39 Q N 3.558 123.436 119.800 0.130 0.000 2.344 39 Q HA 0.369 4.713 4.340 0.006 0.000 0.253 39 Q C -0.881 175.172 176.000 0.089 0.000 1.050 39 Q CA -0.403 55.446 55.803 0.077 0.000 0.912 39 Q CB 0.660 29.430 28.738 0.052 0.000 1.258 39 Q HN 0.612 nan 8.270 nan 0.000 0.443 40 V N 4.120 124.068 119.914 0.057 0.000 2.585 40 V HA 0.212 4.336 4.120 0.006 0.000 0.296 40 V C 0.997 177.130 176.094 0.064 0.000 1.035 40 V CA 0.382 62.706 62.300 0.040 0.000 1.084 40 V CB 0.748 32.537 31.823 -0.056 0.000 0.953 40 V HN 0.876 nan 8.190 nan 0.000 0.483 41 G N 5.646 114.517 108.800 0.118 0.000 2.857 41 G HA2 0.665 4.629 3.960 0.006 0.000 0.217 41 G HA3 0.665 4.629 3.960 0.006 0.000 0.217 41 G C -2.646 172.376 174.900 0.204 0.000 1.357 41 G CA -1.089 44.089 45.100 0.130 0.000 1.033 41 G HN 0.614 nan 8.290 nan 0.000 0.571 42 P HA 0.220 nan 4.420 nan 0.000 0.274 42 P C -0.417 176.974 177.300 0.152 0.000 1.231 42 P CA -0.572 62.626 63.100 0.163 0.000 0.790 42 P CB 1.119 32.871 31.700 0.087 0.000 0.951 43 L N 2.531 123.775 121.223 0.034 0.000 2.534 43 L HA -0.012 4.332 4.340 0.006 0.000 0.271 43 L C 1.092 177.870 176.870 -0.155 0.000 1.178 43 L CA 0.579 55.224 54.840 -0.325 0.000 0.907 43 L CB -0.501 41.340 42.059 -0.363 0.000 1.164 43 L HN 0.323 nan 8.230 nan 0.000 0.482 44 L N 4.810 125.944 121.223 -0.147 0.000 2.202 44 L HA 0.378 4.721 4.340 0.006 0.000 0.205 44 L C 1.121 177.973 176.870 -0.029 0.000 1.083 44 L CA 0.623 55.433 54.840 -0.049 0.000 0.790 44 L CB -0.443 41.605 42.059 -0.018 0.000 0.942 44 L HN 0.882 nan 8.230 nan 0.000 0.452 45 G N -1.260 107.520 108.800 -0.032 0.000 2.322 45 G HA2 0.413 4.376 3.960 0.006 0.000 0.295 45 G HA3 0.413 4.376 3.960 0.006 0.000 0.295 45 G C -1.666 173.315 174.900 0.135 0.000 1.369 45 G CA 0.159 45.297 45.100 0.064 0.000 0.821 45 G HN 0.037 nan 8.290 nan 0.000 0.536 46 S N -1.495 114.273 115.700 0.113 0.000 2.565 46 S HA 0.993 5.466 4.470 0.006 0.000 0.269 46 S C 0.011 174.292 174.600 -0.533 0.000 1.153 46 S CA 0.650 58.717 58.200 -0.221 0.000 0.835 46 S CB 1.607 64.694 63.200 -0.189 0.000 1.122 46 S HN 2.733 nan 8.310 nan 0.000 0.462 47 G N 0.723 108.853 108.800 -1.116 0.000 2.498 47 G HA2 0.478 4.441 3.960 0.006 0.000 0.181 47 G HA3 0.478 4.441 3.960 0.006 0.000 0.181 47 G C 0.695 175.131 174.900 -0.773 0.000 1.169 47 G CA 0.235 44.866 45.100 -0.782 0.000 0.992 47 G HN 1.589 nan 8.290 nan 0.000 0.490 48 G N 0.131 108.656 108.800 -0.459 0.000 2.450 48 G HA2 0.048 4.012 3.960 0.006 0.000 0.220 48 G HA3 0.048 4.012 3.960 0.006 0.000 0.220 48 G C 1.596 176.369 174.900 -0.211 0.000 1.130 48 G CA 1.934 46.891 45.100 -0.238 0.000 0.760 48 G HN 0.922 nan 8.290 nan 0.000 0.557 49 F N 0.209 120.118 119.950 -0.068 0.000 2.748 49 F HA 0.433 4.964 4.527 0.007 0.000 0.299 49 F C 1.326 177.111 175.800 -0.025 0.000 1.154 49 F CA -0.252 57.711 58.000 -0.063 0.000 1.446 49 F CB -0.366 38.593 39.000 -0.068 0.000 1.112 49 F HN 0.425 nan 8.300 nan 0.000 0.584 50 G N 0.193 108.760 108.800 -0.388 0.000 2.443 50 G HA2 -0.007 3.957 3.960 0.006 0.000 0.209 50 G HA3 -0.007 3.957 3.960 0.006 0.000 0.209 50 G C -0.859 173.921 174.900 -0.199 0.000 1.176 50 G CA -0.401 44.604 45.100 -0.158 0.000 1.074 50 G HN 0.403 nan 8.290 nan 0.000 0.577 51 S N -0.679 115.075 115.700 0.091 0.000 2.561 51 S HA 0.673 5.147 4.470 0.006 0.000 0.303 51 S C -0.317 174.426 174.600 0.238 0.000 1.110 51 S CA -0.390 57.870 58.200 0.100 0.000 1.034 51 S CB 1.917 65.161 63.200 0.074 0.000 1.010 51 S HN 1.155 nan 8.310 nan 0.000 0.482 52 V N 4.175 124.172 119.914 0.138 0.000 2.417 52 V HA 0.493 4.616 4.120 0.006 0.000 0.291 52 V C -1.352 174.701 176.094 -0.068 0.000 1.024 52 V CA -0.609 61.772 62.300 0.135 0.000 0.861 52 V CB 0.892 32.782 31.823 0.111 0.000 0.985 52 V HN 0.824 nan 8.190 nan 0.000 0.436 53 Y N 1.634 122.016 120.300 0.137 0.000 2.446 53 Y HA 0.496 5.049 4.550 0.005 0.000 0.338 53 Y C 0.802 176.742 175.900 0.066 0.000 1.055 53 Y CA -0.401 57.759 58.100 0.100 0.000 1.101 53 Y CB 2.011 40.542 38.460 0.119 0.000 1.221 53 Y HN 0.593 nan 8.280 nan 0.000 0.460 54 S N 1.030 116.845 115.700 0.191 0.000 2.562 54 S HA 0.657 5.130 4.470 0.006 0.000 0.281 54 S C 0.107 174.797 174.600 0.149 0.000 1.333 54 S CA 0.168 58.447 58.200 0.131 0.000 1.052 54 S CB -0.017 63.242 63.200 0.098 0.000 0.884 54 S HN 0.963 nan 8.310 nan 0.000 0.506 55 G N 2.137 111.003 108.800 0.111 0.000 2.682 55 G HA2 0.662 4.626 3.960 0.006 0.000 0.290 55 G HA3 0.662 4.626 3.960 0.006 0.000 0.290 55 G C -1.317 173.655 174.900 0.119 0.000 1.425 55 G CA -0.755 44.414 45.100 0.115 0.000 0.807 55 G HN 1.025 nan 8.290 nan 0.000 0.482 56 I N -2.170 118.491 120.570 0.153 0.000 2.607 56 I HA 0.612 4.785 4.170 0.006 0.000 0.290 56 I C -0.338 175.906 176.117 0.212 0.000 1.129 56 I CA -1.125 60.265 61.300 0.150 0.000 1.042 56 I CB 2.458 40.513 38.000 0.091 0.000 1.242 56 I HN 0.436 nan 8.210 nan 0.000 0.421 57 R N 3.978 124.611 120.500 0.223 0.000 2.404 57 R HA 0.218 4.561 4.340 0.006 0.000 0.315 57 R C 0.543 176.839 176.300 -0.007 0.000 1.032 57 R CA 0.007 56.184 56.100 0.129 0.000 0.992 57 R CB 1.281 31.667 30.300 0.145 0.000 0.959 57 R HN 0.819 nan 8.270 nan 0.000 0.428 58 V N 3.516 123.372 119.914 -0.097 0.000 2.332 58 V HA -0.319 3.804 4.120 0.006 0.000 0.248 58 V C 2.331 178.392 176.094 -0.054 0.000 1.055 58 V CA 2.357 64.617 62.300 -0.066 0.000 1.038 58 V CB -0.390 31.380 31.823 -0.090 0.000 0.651 58 V HN 0.978 nan 8.190 nan 0.000 0.450 59 S N 1.805 117.458 115.700 -0.077 0.000 2.365 59 S HA -0.248 4.226 4.470 0.006 0.000 0.221 59 S C 1.524 176.110 174.600 -0.023 0.000 1.037 59 S CA 1.826 59.996 58.200 -0.050 0.000 1.060 59 S CB -0.542 62.625 63.200 -0.056 0.000 0.974 59 S HN 0.797 nan 8.310 nan 0.000 0.427 60 D N 0.212 120.606 120.400 -0.011 0.000 2.479 60 D HA 0.143 4.786 4.640 0.006 0.000 0.218 60 D C -0.117 176.192 176.300 0.016 0.000 1.177 60 D CA -0.109 53.893 54.000 0.004 0.000 0.830 60 D CB -0.893 39.912 40.800 0.009 0.000 1.014 60 D HN 0.428 nan 8.370 nan 0.000 0.503 61 N N 0.204 118.915 118.700 0.019 0.000 2.753 61 N HA -0.208 4.536 4.740 0.006 0.000 0.251 61 N C -0.145 175.393 175.510 0.047 0.000 1.097 61 N CA 0.278 53.347 53.050 0.032 0.000 0.786 61 N CB -1.594 36.907 38.487 0.024 0.000 1.137 61 N HN 0.347 nan 8.380 nan 0.000 0.566 62 L N 2.818 124.075 121.223 0.056 0.000 2.534 62 L HA 0.156 4.500 4.340 0.006 0.000 0.271 62 L C -1.647 175.274 176.870 0.085 0.000 1.178 62 L CA -0.570 54.309 54.840 0.066 0.000 0.907 62 L CB 0.238 42.343 42.059 0.076 0.000 1.164 62 L HN -0.046 nan 8.230 nan 0.000 0.482 63 P HA 0.110 nan 4.420 nan 0.000 0.267 63 P C -1.020 176.320 177.300 0.068 0.000 1.209 63 P CA 0.026 63.166 63.100 0.066 0.000 0.763 63 P CB 0.812 32.540 31.700 0.046 0.000 0.816 64 V N 0.324 120.283 119.914 0.075 0.000 3.102 64 V HA 0.953 5.076 4.120 0.006 0.000 0.312 64 V C -0.761 175.351 176.094 0.030 0.000 1.135 64 V CA -1.577 60.752 62.300 0.049 0.000 1.022 64 V CB 1.859 33.710 31.823 0.045 0.000 1.056 64 V HN 0.589 nan 8.190 nan 0.000 0.436 65 A N 2.705 125.528 122.820 0.006 0.000 2.342 65 A HA 0.902 5.226 4.320 0.006 0.000 0.323 65 A C -0.667 176.917 177.584 0.000 0.000 1.125 65 A CA -0.688 51.362 52.037 0.021 0.000 0.785 65 A CB 0.832 19.840 19.000 0.012 0.000 1.221 65 A HN 0.917 nan 8.150 nan 0.000 0.463 66 I N 2.370 122.974 120.570 0.056 0.000 2.390 66 I HA 0.312 4.485 4.170 0.006 0.000 0.283 66 I C 0.086 176.267 176.117 0.106 0.000 1.016 66 I CA -0.232 61.078 61.300 0.018 0.000 1.151 66 I CB 1.449 39.466 38.000 0.028 0.000 1.293 66 I HN 0.617 nan 8.210 nan 0.000 0.458 67 K N 6.266 126.669 120.400 0.006 0.000 2.265 67 K HA 0.405 4.728 4.320 0.006 0.000 0.267 67 K C -0.897 175.703 176.600 0.001 0.000 0.994 67 K CA -0.567 55.775 56.287 0.091 0.000 0.860 67 K CB 0.783 33.335 32.500 0.087 0.000 1.099 67 K HN 0.570 nan 8.250 nan 0.000 0.448 68 H N 2.899 122.091 119.070 0.204 0.000 2.476 68 H HA 0.299 4.859 4.556 0.005 0.000 0.328 68 H C -0.794 174.626 175.328 0.153 0.000 1.073 68 H CA -0.730 55.428 56.048 0.182 0.000 1.229 68 H CB 1.720 31.594 29.762 0.187 0.000 1.432 68 H HN 0.200 nan 8.280 nan 0.000 0.477 69 V N 4.165 124.227 119.914 0.247 0.000 2.531 69 V HA 0.106 4.230 4.120 0.006 0.000 0.301 69 V C 0.056 176.275 176.094 0.208 0.000 1.034 69 V CA -0.989 61.422 62.300 0.184 0.000 0.865 69 V CB 1.982 33.884 31.823 0.131 0.000 0.995 69 V HN 0.741 nan 8.190 nan 0.000 0.424 70 E N 3.518 123.808 120.200 0.149 0.000 2.316 70 E HA 0.209 4.563 4.350 0.006 0.000 0.275 70 E C 0.375 177.098 176.600 0.205 0.000 1.029 70 E CA -0.400 56.091 56.400 0.152 0.000 0.871 70 E CB 1.280 31.039 29.700 0.098 0.000 1.022 70 E HN 0.499 nan 8.360 nan 0.000 0.418 71 K N 2.024 122.588 120.400 0.273 0.000 2.160 71 K HA -0.179 4.144 4.320 0.006 0.000 0.206 71 K C 0.860 177.681 176.600 0.369 0.000 1.047 71 K CA 1.231 57.779 56.287 0.435 0.000 0.930 71 K CB 0.044 32.792 32.500 0.413 0.000 0.720 71 K HN 0.457 nan 8.250 nan 0.000 0.450 72 D N 0.082 120.613 120.400 0.219 0.000 2.350 72 D HA -0.108 4.536 4.640 0.006 0.000 0.216 72 D C 1.559 177.943 176.300 0.140 0.000 0.968 72 D CA 0.756 54.856 54.000 0.167 0.000 0.894 72 D CB 0.094 40.956 40.800 0.104 0.000 0.909 72 D HN 0.140 nan 8.370 nan 0.000 0.520 73 R N 0.136 120.708 120.500 0.120 0.000 2.334 73 R HA 0.198 4.541 4.340 0.006 0.000 0.212 73 R C 0.243 176.559 176.300 0.026 0.000 0.897 73 R CA -0.070 56.064 56.100 0.057 0.000 1.056 73 R CB 0.444 30.758 30.300 0.024 0.000 1.046 73 R HN 0.080 nan 8.270 nan 0.000 0.513 74 I N 1.359 121.961 120.570 0.054 0.000 2.315 74 I HA 0.018 4.191 4.170 0.006 0.000 0.291 74 I C 1.258 177.395 176.117 0.033 0.000 1.006 74 I CA -0.117 61.109 61.300 -0.122 0.000 1.265 74 I CB 1.965 39.678 38.000 -0.478 0.000 1.387 74 I HN 0.023 nan 8.210 nan 0.000 0.475 75 S N 2.426 118.099 115.700 -0.044 0.000 2.497 75 S HA 0.174 4.647 4.470 0.006 0.000 0.218 75 S C 0.310 174.962 174.600 0.086 0.000 1.023 75 S CA -0.187 58.070 58.200 0.094 0.000 0.913 75 S CB 0.147 63.378 63.200 0.052 0.000 0.800 75 S HN 0.532 nan 8.310 nan 0.000 0.505 76 D N 0.689 120.985 120.400 -0.175 0.000 2.308 76 D HA 0.594 5.237 4.640 0.006 0.000 0.242 76 D C -1.001 175.076 176.300 -0.371 0.000 1.059 76 D CA -0.369 53.548 54.000 -0.139 0.000 0.830 76 D CB 1.047 41.764 40.800 -0.138 0.000 1.161 76 D HN 0.359 nan 8.370 nan 0.000 0.494 77 W N 0.947 122.213 121.300 -0.058 0.000 4.003 77 W HA 0.608 5.271 4.660 0.006 0.000 0.413 77 W C 0.473 176.947 176.519 -0.075 0.000 1.209 77 W CA -0.501 56.799 57.345 -0.075 0.000 0.900 77 W CB -0.030 29.410 29.460 -0.033 0.000 2.040 77 W HN 0.557 nan 8.180 nan 0.000 0.640 78 G N 0.635 109.604 108.800 0.282 0.000 2.825 78 G HA2 0.298 4.262 3.960 0.006 0.000 0.686 78 G HA3 0.298 4.262 3.960 0.006 0.000 0.686 78 G C -0.548 174.379 174.900 0.045 0.000 1.362 78 G CA -0.357 44.819 45.100 0.127 0.000 0.975 78 G HN 0.795 nan 8.290 nan 0.000 0.594 86 V N 4.703 124.746 119.914 0.215 0.000 2.962 86 V HA 0.770 4.893 4.120 0.006 0.000 0.313 86 V C -2.568 173.349 176.094 -0.295 0.000 1.099 86 V CA -2.502 59.753 62.300 -0.075 0.000 0.971 86 V CB 2.631 34.264 31.823 -0.316 0.000 1.028 86 V HN 0.696 nan 8.190 nan 0.000 0.430 87 P HA 0.143 nan 4.420 nan 0.000 0.268 87 P C 0.538 177.485 177.300 -0.589 0.000 1.205 87 P CA -0.035 62.506 63.100 -0.933 0.000 0.771 87 P CB 0.453 31.529 31.700 -1.039 0.000 0.858 88 M N 3.280 122.597 119.600 -0.471 0.000 2.108 88 M HA -0.249 4.235 4.480 0.006 0.000 0.257 88 M C 1.806 177.930 176.300 -0.294 0.000 1.071 88 M CA 1.876 56.995 55.300 -0.302 0.000 1.093 88 M CB -1.226 31.236 32.600 -0.230 0.000 1.345 88 M HN 0.526 nan 8.290 nan 0.000 0.403 89 E N -1.087 118.920 120.200 -0.322 0.000 2.070 89 E HA -0.204 4.150 4.350 0.006 0.000 0.197 89 E C 1.737 178.150 176.600 -0.312 0.000 1.004 89 E CA 2.093 58.343 56.400 -0.249 0.000 0.805 89 E CB -0.124 29.441 29.700 -0.226 0.000 0.744 89 E HN 0.421 nan 8.360 nan 0.000 0.451 90 V N 0.277 119.921 119.914 -0.450 0.000 2.307 90 V HA -0.234 3.890 4.120 0.006 0.000 0.245 90 V C 2.442 178.257 176.094 -0.465 0.000 1.045 90 V CA 1.438 63.396 62.300 -0.570 0.000 1.024 90 V CB -0.310 30.923 31.823 -0.983 0.000 0.651 90 V HN 0.217 nan 8.190 nan 0.000 0.449 91 V N -0.228 119.448 119.914 -0.395 0.000 2.252 91 V HA -0.293 3.831 4.120 0.006 0.000 0.249 91 V C 2.438 178.394 176.094 -0.229 0.000 1.056 91 V CA 1.936 64.075 62.300 -0.268 0.000 1.022 91 V CB -0.727 30.976 31.823 -0.200 0.000 0.641 91 V HN 0.372 nan 8.190 nan 0.000 0.445 92 L N -0.902 120.186 121.223 -0.225 0.000 2.012 92 L HA -0.180 4.163 4.340 0.006 0.000 0.210 92 L C 2.273 178.922 176.870 -0.368 0.000 1.073 92 L CA 1.777 56.485 54.840 -0.219 0.000 0.748 92 L CB -1.128 40.855 42.059 -0.127 0.000 0.891 92 L HN 0.258 nan 8.230 nan 0.000 0.431 93 L N -1.112 119.860 121.223 -0.419 0.000 2.046 93 L HA -0.199 4.144 4.340 0.006 0.000 0.208 93 L C 2.551 179.243 176.870 -0.296 0.000 1.077 93 L CA 0.943 55.507 54.840 -0.460 0.000 0.747 93 L CB -0.482 41.360 42.059 -0.362 0.000 0.896 93 L HN 0.182 nan 8.230 nan 0.000 0.432 94 K N 0.438 120.695 120.400 -0.239 0.000 2.097 94 K HA -0.144 4.179 4.320 0.006 0.000 0.206 94 K C 2.019 178.545 176.600 -0.124 0.000 1.049 94 K CA 1.275 57.471 56.287 -0.150 0.000 0.933 94 K CB -0.258 32.163 32.500 -0.132 0.000 0.717 94 K HN 0.298 nan 8.250 nan 0.000 0.442 95 K N 0.784 121.094 120.400 -0.149 0.000 2.148 95 K HA -0.078 4.245 4.320 0.006 0.000 0.204 95 K C 1.827 178.355 176.600 -0.121 0.000 1.050 95 K CA 1.326 57.540 56.287 -0.121 0.000 0.942 95 K CB 0.009 32.437 32.500 -0.120 0.000 0.724 95 K HN 0.106 nan 8.250 nan 0.000 0.446 96 V N -2.394 117.431 119.914 -0.148 0.000 3.647 96 V HA 0.125 4.249 4.120 0.006 0.000 0.279 96 V C 0.628 176.785 176.094 0.104 0.000 1.314 96 V CA -0.414 61.847 62.300 -0.066 0.000 1.125 96 V CB 0.474 32.234 31.823 -0.105 0.000 0.907 96 V HN -0.005 nan 8.190 nan 0.000 0.434 97 S N 0.752 116.453 115.700 0.002 0.000 2.549 97 S HA 0.577 5.051 4.470 0.006 0.000 0.283 97 S C 0.130 174.782 174.600 0.086 0.000 1.320 97 S CA 0.551 58.767 58.200 0.027 0.000 1.058 97 S CB 0.253 63.442 63.200 -0.018 0.000 0.882 97 S HN 0.830 nan 8.310 nan 0.000 0.498 98 S N 1.845 117.597 115.700 0.085 0.000 2.663 98 S HA 0.387 4.861 4.470 0.006 0.000 0.264 98 S C 0.795 175.428 174.600 0.055 0.000 1.112 98 S CA -0.339 57.918 58.200 0.096 0.000 0.823 98 S CB 0.262 63.574 63.200 0.186 0.000 1.111 98 S HN 0.769 nan 8.310 nan 0.000 0.476 99 G N 0.232 109.068 108.800 0.060 0.000 2.650 99 G HA2 0.094 4.057 3.960 0.006 0.000 0.214 99 G HA3 0.094 4.057 3.960 0.006 0.000 0.214 99 G C 0.204 175.127 174.900 0.039 0.000 1.136 99 G CA 0.092 45.215 45.100 0.037 0.000 0.789 99 G HN 0.518 nan 8.290 nan 0.000 0.536 100 F N 3.076 122.951 119.950 -0.126 0.000 2.533 100 F HA 0.246 4.776 4.527 0.005 0.000 0.378 100 F C 1.561 177.247 175.800 -0.190 0.000 1.070 100 F CA -0.119 57.761 58.000 -0.199 0.000 1.172 100 F CB 0.921 39.681 39.000 -0.401 0.000 1.085 100 F HN 0.048 nan 8.300 nan 0.000 0.552 101 S N 3.184 118.461 115.700 -0.705 0.000 2.754 101 S HA 0.125 4.599 4.470 0.006 0.000 0.223 101 S C 1.512 175.620 174.600 -0.821 0.000 0.951 101 S CA 0.092 57.940 58.200 -0.587 0.000 0.954 101 S CB -0.058 62.948 63.200 -0.323 0.000 0.780 101 S HN 0.854 nan 8.310 nan 0.000 0.509 102 G N 0.462 108.283 108.800 -1.632 0.000 2.662 102 G HA2 0.308 4.271 3.960 0.006 0.000 0.212 102 G HA3 0.308 4.271 3.960 0.006 0.000 0.212 102 G C 0.169 174.845 174.900 -0.372 0.000 1.141 102 G CA 0.110 44.593 45.100 -1.029 0.000 0.797 102 G HN 0.469 nan 8.290 nan 0.000 0.531 103 V N 1.164 120.913 119.914 -0.276 0.000 2.555 103 V HA 0.397 4.521 4.120 0.006 0.000 0.302 103 V C -0.132 175.946 176.094 -0.027 0.000 1.038 103 V CA -1.167 61.154 62.300 0.035 0.000 0.887 103 V CB 2.116 34.084 31.823 0.242 0.000 0.991 103 V HN 0.154 nan 8.190 nan 0.000 0.434 104 I N 4.174 124.776 120.570 0.053 0.000 2.752 104 I HA 0.099 4.273 4.170 0.006 0.000 0.287 104 I C 0.764 176.865 176.117 -0.027 0.000 1.188 104 I CA 0.700 62.003 61.300 0.006 0.000 1.427 104 I CB 0.235 38.265 38.000 0.050 0.000 1.365 104 I HN 0.611 nan 8.210 nan 0.000 0.585 105 R N 6.400 126.877 120.500 -0.039 0.000 2.254 105 R HA 0.359 4.703 4.340 0.006 0.000 0.318 105 R C -1.120 175.162 176.300 -0.030 0.000 1.031 105 R CA -0.968 55.108 56.100 -0.039 0.000 0.905 105 R CB 0.821 31.105 30.300 -0.027 0.000 1.050 105 R HN 0.589 nan 8.270 nan 0.000 0.456 106 L N 6.025 127.221 121.223 -0.046 0.000 2.369 106 L HA 0.121 4.465 4.340 0.006 0.000 0.279 106 L C 0.375 177.257 176.870 0.021 0.000 1.108 106 L CA 0.520 55.347 54.840 -0.022 0.000 0.852 106 L CB 0.832 42.856 42.059 -0.058 0.000 1.169 106 L HN 0.811 nan 8.230 nan 0.000 0.452 107 L N 2.981 124.231 121.223 0.045 0.000 2.202 107 L HA 0.286 4.629 4.340 0.006 0.000 0.205 107 L C 0.181 177.110 176.870 0.097 0.000 1.083 107 L CA 0.396 55.280 54.840 0.073 0.000 0.790 107 L CB -0.041 42.074 42.059 0.094 0.000 0.942 107 L HN 0.674 nan 8.230 nan 0.000 0.452 108 D N -2.009 118.455 120.400 0.108 0.000 2.710 108 D HA 0.264 4.907 4.640 0.006 0.000 0.276 108 D C -2.084 174.302 176.300 0.143 0.000 1.267 108 D CA -0.386 53.656 54.000 0.069 0.000 0.772 108 D CB 1.624 42.440 40.800 0.026 0.000 1.299 108 D HN -0.024 nan 8.370 nan 0.000 0.421 109 W N 1.272 122.407 121.300 -0.276 0.000 3.296 109 W HA 0.704 5.367 4.660 0.005 0.000 0.314 109 W C -2.088 174.218 176.519 -0.355 0.000 1.238 109 W CA -1.070 56.179 57.345 -0.160 0.000 1.193 109 W CB -0.080 29.351 29.460 -0.048 0.000 1.383 109 W HN 0.271 nan 8.180 nan 0.000 0.545 110 F N 1.466 121.508 119.950 0.154 0.000 2.577 110 F HA 0.428 4.958 4.527 0.005 0.000 0.318 110 F C 0.145 176.046 175.800 0.168 0.000 1.065 110 F CA -1.039 56.960 58.000 -0.003 0.000 0.929 110 F CB 2.561 41.562 39.000 0.001 0.000 1.237 110 F HN 0.379 nan 8.300 nan 0.000 0.468 111 E N 2.101 122.424 120.200 0.206 0.000 2.202 111 E HA 0.658 5.011 4.350 0.006 0.000 0.272 111 E C -1.025 175.550 176.600 -0.041 0.000 0.951 111 E CA -0.624 55.788 56.400 0.020 0.000 0.813 111 E CB 1.472 31.187 29.700 0.024 0.000 1.151 111 E HN 0.638 nan 8.360 nan 0.000 0.398 112 R N 2.872 123.275 120.500 -0.163 0.000 2.855 112 R HA 0.282 4.626 4.340 0.006 0.000 0.266 112 R C -1.972 174.258 176.300 -0.118 0.000 1.034 112 R CA -1.861 54.188 56.100 -0.085 0.000 0.944 112 R CB 1.183 31.466 30.300 -0.027 0.000 1.219 112 R HN 0.352 nan 8.270 nan 0.000 0.474 113 P HA -0.203 nan 4.420 nan 0.000 0.215 113 P C -0.083 177.190 177.300 -0.045 0.000 1.163 113 P CA 1.583 64.656 63.100 -0.046 0.000 0.894 113 P CB 0.229 31.916 31.700 -0.022 0.000 0.791 114 D N -1.882 118.501 120.400 -0.027 0.000 2.479 114 D HA 0.133 4.777 4.640 0.006 0.000 0.218 114 D C 0.302 176.620 176.300 0.032 0.000 1.177 114 D CA 0.350 54.357 54.000 0.011 0.000 0.830 114 D CB 0.588 41.405 40.800 0.028 0.000 1.014 114 D HN 0.250 nan 8.370 nan 0.000 0.503 115 S N -0.595 115.082 115.700 -0.039 0.000 2.588 115 S HA 0.605 5.079 4.470 0.006 0.000 0.269 115 S C -1.206 173.311 174.600 -0.138 0.000 1.157 115 S CA -0.875 57.343 58.200 0.031 0.000 0.824 115 S CB 1.403 64.682 63.200 0.132 0.000 1.126 115 S HN -0.095 nan 8.310 nan 0.000 0.464 116 F N 0.513 120.571 119.950 0.180 0.000 2.480 116 F HA 0.711 5.240 4.527 0.004 0.000 0.329 116 F C -0.245 175.642 175.800 0.145 0.000 1.091 116 F CA -0.841 57.282 58.000 0.204 0.000 0.972 116 F CB 2.197 41.313 39.000 0.194 0.000 1.150 116 F HN 0.476 nan 8.300 nan 0.000 0.467 117 V N 4.427 124.538 119.914 0.327 0.000 2.409 117 V HA 0.451 4.574 4.120 0.006 0.000 0.291 117 V C -0.737 175.492 176.094 0.225 0.000 1.020 117 V CA -0.673 61.683 62.300 0.094 0.000 0.848 117 V CB 1.465 33.254 31.823 -0.058 0.000 0.990 117 V HN 0.413 nan 8.190 nan 0.000 0.430 118 L N 6.077 127.359 121.223 0.097 0.000 2.322 118 L HA 0.603 4.947 4.340 0.006 0.000 0.281 118 L C -0.481 176.407 176.870 0.030 0.000 1.014 118 L CA -0.219 54.694 54.840 0.121 0.000 0.815 118 L CB 1.545 43.643 42.059 0.065 0.000 1.247 118 L HN 0.438 nan 8.230 nan 0.000 0.421 119 I N 4.713 125.302 120.570 0.032 0.000 2.330 119 I HA 0.433 4.606 4.170 0.006 0.000 0.289 119 I C -0.528 175.574 176.117 -0.025 0.000 1.001 119 I CA -0.079 61.167 61.300 -0.090 0.000 1.193 119 I CB 0.872 38.705 38.000 -0.279 0.000 1.345 119 I HN 0.206 nan 8.210 nan 0.000 0.461 120 L N 4.540 125.746 121.223 -0.028 0.000 2.323 120 L HA 0.468 4.812 4.340 0.006 0.000 0.265 120 L C 0.433 177.302 176.870 -0.001 0.000 1.012 120 L CA -0.820 54.016 54.840 -0.007 0.000 0.820 120 L CB 1.571 43.627 42.059 -0.006 0.000 1.334 120 L HN 0.621 nan 8.230 nan 0.000 0.427 121 E N 1.954 122.155 120.200 0.001 0.000 2.502 121 E HA -0.013 4.341 4.350 0.006 0.000 0.261 121 E C -0.478 176.120 176.600 -0.003 0.000 0.974 121 E CA -0.008 56.393 56.400 0.002 0.000 0.936 121 E CB 0.756 30.448 29.700 -0.013 0.000 0.926 121 E HN 0.491 nan 8.360 nan 0.000 0.459 122 R N 5.303 125.806 120.500 0.006 0.000 2.435 122 R HA 0.367 4.711 4.340 0.006 0.000 0.308 122 R C -2.586 173.714 176.300 0.001 0.000 0.975 122 R CA -2.007 54.094 56.100 0.003 0.000 0.867 122 R CB 1.212 31.522 30.300 0.017 0.000 1.171 122 R HN 0.384 nan 8.270 nan 0.000 0.470 123 P HA 0.067 nan 4.420 nan 0.000 0.269 123 P C -1.362 175.940 177.300 0.003 0.000 1.215 123 P CA -0.084 63.008 63.100 -0.013 0.000 0.780 123 P CB 0.720 32.400 31.700 -0.033 0.000 0.898 124 E N 1.466 121.672 120.200 0.010 0.000 2.343 124 E HA 0.264 4.617 4.350 0.006 0.000 0.288 124 E C -2.585 174.031 176.600 0.026 0.000 0.907 124 E CA -1.689 54.723 56.400 0.021 0.000 0.792 124 E CB 1.229 30.944 29.700 0.025 0.000 1.275 124 E HN 0.318 nan 8.360 nan 0.000 0.402 125 P HA 0.283 nan 4.420 nan 0.000 0.274 125 P C -1.049 176.272 177.300 0.036 0.000 1.237 125 P CA -0.534 62.590 63.100 0.040 0.000 0.793 125 P CB 1.330 33.062 31.700 0.053 0.000 0.977 126 V N 0.477 120.412 119.914 0.036 0.000 3.012 126 V HA 0.464 4.588 4.120 0.006 0.000 0.307 126 V C -1.439 174.679 176.094 0.041 0.000 1.166 126 V CA -0.457 61.855 62.300 0.020 0.000 0.974 126 V CB 2.220 34.043 31.823 -0.001 0.000 1.040 126 V HN 0.782 nan 8.190 nan 0.000 0.428 127 Q N 2.541 122.363 119.800 0.037 0.000 2.309 127 Q HA 0.410 4.753 4.340 0.006 0.000 0.273 127 Q C -1.666 174.359 176.000 0.042 0.000 1.040 127 Q CA -0.753 55.096 55.803 0.076 0.000 0.834 127 Q CB 2.161 30.999 28.738 0.168 0.000 1.345 127 Q HN 0.988 nan 8.270 nan 0.000 0.414 128 D N 2.182 122.619 120.400 0.062 0.000 2.357 128 D HA -0.020 4.623 4.640 0.006 0.000 0.242 128 D C 0.800 177.169 176.300 0.114 0.000 1.153 128 D CA -0.272 53.755 54.000 0.046 0.000 0.918 128 D CB 0.841 41.663 40.800 0.037 0.000 1.181 128 D HN 0.668 nan 8.370 nan 0.000 0.435 129 L N 0.733 121.999 121.223 0.072 0.000 2.131 129 L HA -0.125 4.219 4.340 0.006 0.000 0.210 129 L C 2.045 179.062 176.870 0.244 0.000 1.092 129 L CA 0.961 55.880 54.840 0.133 0.000 0.759 129 L CB -0.329 41.769 42.059 0.065 0.000 0.903 129 L HN 0.481 nan 8.230 nan 0.000 0.435 130 F N 1.283 121.289 119.950 0.094 0.000 2.046 130 F HA -0.314 4.217 4.527 0.007 0.000 0.297 130 F C 2.164 178.031 175.800 0.111 0.000 1.123 130 F CA 2.156 60.215 58.000 0.098 0.000 1.199 130 F CB -0.224 38.811 39.000 0.059 0.000 0.972 130 F HN 0.155 nan 8.300 nan 0.000 0.474 131 D N -0.042 120.522 120.400 0.273 0.000 2.123 131 D HA -0.235 4.408 4.640 0.006 0.000 0.196 131 D C 2.067 178.419 176.300 0.086 0.000 0.992 131 D CA 1.531 55.620 54.000 0.147 0.000 0.833 131 D CB -0.838 40.082 40.800 0.199 0.000 0.954 131 D HN 0.388 nan 8.370 nan 0.000 0.455 132 F N 1.115 121.080 119.950 0.024 0.000 2.102 132 F HA -0.135 4.395 4.527 0.006 0.000 0.298 132 F C 2.183 177.981 175.800 -0.004 0.000 1.105 132 F CA 1.219 59.242 58.000 0.038 0.000 1.239 132 F CB -0.127 38.934 39.000 0.102 0.000 0.991 132 F HN -0.124 nan 8.300 nan 0.000 0.474 133 I N -0.577 120.070 120.570 0.127 0.000 2.252 133 I HA -0.286 3.887 4.170 0.006 0.000 0.245 133 I C 2.195 178.205 176.117 -0.177 0.000 1.102 133 I CA 1.555 62.842 61.300 -0.022 0.000 1.385 133 I CB -0.881 37.135 38.000 0.026 0.000 1.064 133 I HN 0.122 nan 8.210 nan 0.000 0.414 134 T N 0.316 114.707 114.554 -0.271 0.000 2.699 134 T HA -0.227 4.126 4.350 0.006 0.000 0.268 134 T C 1.746 176.340 174.700 -0.176 0.000 1.036 134 T CA 1.608 63.547 62.100 -0.269 0.000 1.147 134 T CB -0.274 68.399 68.868 -0.324 0.000 0.862 134 T HN 0.442 nan 8.240 nan 0.000 0.446 135 E N 0.449 120.542 120.200 -0.179 0.000 2.046 135 E HA -0.007 4.346 4.350 0.006 0.000 0.190 135 E C 2.481 178.959 176.600 -0.204 0.000 0.982 135 E CA 0.696 56.993 56.400 -0.172 0.000 0.800 135 E CB 0.008 29.604 29.700 -0.175 0.000 0.756 135 E HN 0.352 nan 8.360 nan 0.000 0.449 136 R N 0.166 120.486 120.500 -0.299 0.000 2.290 136 R HA 0.153 4.497 4.340 0.006 0.000 0.197 136 R C 0.954 177.148 176.300 -0.177 0.000 0.913 136 R CA 0.434 56.367 56.100 -0.278 0.000 1.040 136 R CB 0.762 30.786 30.300 -0.460 0.000 0.992 136 R HN 0.148 nan 8.270 nan 0.000 0.500 137 G N 1.365 110.074 108.800 -0.153 0.000 2.645 137 G HA2 -0.324 3.640 3.960 0.006 0.000 0.246 137 G HA3 -0.324 3.640 3.960 0.006 0.000 0.246 137 G C -0.206 174.641 174.900 -0.088 0.000 1.322 137 G CA -0.391 44.645 45.100 -0.108 0.000 0.898 137 G HN 0.459 nan 8.290 nan 0.000 0.573 138 A N -0.478 122.295 122.820 -0.077 0.000 2.584 138 A HA 0.437 4.761 4.320 0.006 0.000 0.239 138 A C 0.963 178.513 177.584 -0.057 0.000 1.043 138 A CA 0.823 52.816 52.037 -0.074 0.000 0.756 138 A CB -0.330 18.615 19.000 -0.092 0.000 0.963 138 A HN 1.308 nan 8.150 nan 0.000 0.511 139 L N 2.569 123.770 121.223 -0.037 0.000 2.326 139 L HA 0.240 4.583 4.340 0.006 0.000 0.278 139 L C 1.036 177.874 176.870 -0.054 0.000 1.092 139 L CA -0.418 54.402 54.840 -0.035 0.000 0.810 139 L CB 0.630 42.684 42.059 -0.008 0.000 1.153 139 L HN 0.821 nan 8.230 nan 0.000 0.439 140 Q N 1.752 121.510 119.800 -0.070 0.000 2.310 140 Q HA -0.098 4.246 4.340 0.006 0.000 0.315 140 Q C 0.866 176.839 176.000 -0.045 0.000 1.081 140 Q CA 0.351 56.124 55.803 -0.050 0.000 0.981 140 Q CB 0.702 29.419 28.738 -0.035 0.000 1.184 140 Q HN 0.591 nan 8.270 nan 0.000 0.389 141 E N 2.476 122.702 120.200 0.043 0.000 2.171 141 E HA -0.292 4.062 4.350 0.006 0.000 0.197 141 E C 1.421 178.061 176.600 0.067 0.000 0.997 141 E CA 1.397 57.909 56.400 0.186 0.000 0.810 141 E CB 0.127 30.011 29.700 0.307 0.000 0.738 141 E HN 0.685 nan 8.360 nan 0.000 0.467 142 E N 0.478 120.648 120.200 -0.049 0.000 2.106 142 E HA -0.196 4.158 4.350 0.006 0.000 0.192 142 E C 2.086 178.550 176.600 -0.226 0.000 0.984 142 E CA 0.569 56.898 56.400 -0.118 0.000 0.806 142 E CB 0.095 29.796 29.700 0.002 0.000 0.750 142 E HN 0.112 nan 8.360 nan 0.000 0.458 143 L N 0.474 121.448 121.223 -0.416 0.000 2.095 143 L HA 0.104 4.448 4.340 0.006 0.000 0.204 143 L C 2.196 178.787 176.870 -0.464 0.000 1.080 143 L CA 1.878 56.306 54.840 -0.687 0.000 0.759 143 L CB -0.597 40.851 42.059 -1.018 0.000 0.914 143 L HN 0.112 nan 8.230 nan 0.000 0.439 144 A N -0.170 122.550 122.820 -0.167 0.000 1.933 144 A HA -0.245 4.078 4.320 0.006 0.000 0.218 144 A C 2.516 180.285 177.584 0.307 0.000 1.175 144 A CA 1.759 53.862 52.037 0.112 0.000 0.628 144 A CB -0.640 18.478 19.000 0.196 0.000 0.814 144 A HN 0.507 nan 8.150 nan 0.000 0.444 145 R N -0.396 120.178 120.500 0.125 0.000 2.083 145 R HA -0.136 4.208 4.340 0.006 0.000 0.237 145 R C 2.501 178.873 176.300 0.121 0.000 1.137 145 R CA 1.936 57.964 56.100 -0.121 0.000 0.951 145 R CB -0.419 29.482 30.300 -0.666 0.000 0.851 145 R HN 0.487 nan 8.270 nan 0.000 0.434 146 S N -0.344 115.382 115.700 0.043 0.000 2.348 146 S HA -0.136 4.338 4.470 0.006 0.000 0.221 146 S C 1.835 176.671 174.600 0.394 0.000 1.033 146 S CA 1.362 59.645 58.200 0.140 0.000 1.010 146 S CB -0.417 62.800 63.200 0.029 0.000 0.891 146 S HN 0.469 nan 8.310 nan 0.000 0.442 147 F N -0.050 119.966 119.950 0.110 0.000 2.095 147 F HA -0.097 4.433 4.527 0.006 0.000 0.298 147 F C 2.220 178.149 175.800 0.215 0.000 1.104 147 F CA 1.180 59.246 58.000 0.109 0.000 1.232 147 F CB -0.399 38.633 39.000 0.052 0.000 0.987 147 F HN 0.288 nan 8.300 nan 0.000 0.475 148 F N 0.411 120.571 119.950 0.351 0.000 2.102 148 F HA -0.279 4.251 4.527 0.006 0.000 0.298 148 F C 2.363 178.322 175.800 0.266 0.000 1.105 148 F CA 1.405 59.577 58.000 0.286 0.000 1.239 148 F CB -0.854 38.364 39.000 0.363 0.000 0.991 148 F HN 0.112 nan 8.300 nan 0.000 0.474 149 W N 1.403 122.793 121.300 0.150 0.000 2.318 149 W HA -0.299 4.365 4.660 0.006 0.000 0.313 149 W C 2.157 178.673 176.519 -0.005 0.000 1.221 149 W CA 2.404 59.768 57.345 0.032 0.000 1.266 149 W CB -0.714 28.784 29.460 0.063 0.000 1.150 149 W HN 0.202 nan 8.180 nan 0.000 0.496 150 Q N -0.372 119.565 119.800 0.228 0.000 2.124 150 Q HA -0.189 4.155 4.340 0.006 0.000 0.202 150 Q C 2.134 178.119 176.000 -0.025 0.000 0.977 150 Q CA 1.917 57.786 55.803 0.109 0.000 0.850 150 Q CB -0.518 28.286 28.738 0.110 0.000 0.901 150 Q HN 0.166 nan 8.270 nan 0.000 0.429 151 V N 1.141 121.012 119.914 -0.071 0.000 2.295 151 V HA -0.267 3.857 4.120 0.006 0.000 0.246 151 V C 2.235 178.205 176.094 -0.208 0.000 1.049 151 V CA 1.491 63.709 62.300 -0.136 0.000 1.024 151 V CB -0.541 31.212 31.823 -0.116 0.000 0.648 151 V HN 0.304 nan 8.190 nan 0.000 0.447 152 L N -0.306 120.713 121.223 -0.341 0.000 2.012 152 L HA -0.190 4.153 4.340 0.006 0.000 0.210 152 L C 2.790 179.476 176.870 -0.307 0.000 1.073 152 L CA 1.626 56.261 54.840 -0.342 0.000 0.748 152 L CB -0.679 41.087 42.059 -0.488 0.000 0.891 152 L HN 0.310 nan 8.230 nan 0.000 0.431 153 E N -0.067 119.940 120.200 -0.323 0.000 2.085 153 E HA -0.244 4.109 4.350 0.006 0.000 0.194 153 E C 2.259 178.812 176.600 -0.078 0.000 0.994 153 E CA 1.476 57.739 56.400 -0.229 0.000 0.801 153 E CB -0.282 29.358 29.700 -0.099 0.000 0.743 153 E HN 0.536 nan 8.360 nan 0.000 0.453 154 A N 0.877 123.746 122.820 0.081 0.000 1.898 154 A HA -0.102 4.222 4.320 0.006 0.000 0.216 154 A C 2.598 180.216 177.584 0.057 0.000 1.181 154 A CA 1.287 53.460 52.037 0.227 0.000 0.620 154 A CB -0.511 18.559 19.000 0.116 0.000 0.819 154 A HN 0.136 nan 8.150 nan 0.000 0.442 155 V N -0.067 119.760 119.914 -0.146 0.000 2.453 155 V HA -0.208 3.915 4.120 0.006 0.000 0.247 155 V C 2.572 178.299 176.094 -0.612 0.000 1.048 155 V CA 1.993 64.089 62.300 -0.339 0.000 1.049 155 V CB -0.823 30.794 31.823 -0.344 0.000 0.672 155 V HN 0.495 nan 8.190 nan 0.000 0.457 156 R N -0.605 119.562 120.500 -0.554 0.000 2.092 156 R HA -0.174 4.170 4.340 0.006 0.000 0.231 156 R C 2.342 178.458 176.300 -0.307 0.000 1.119 156 R CA 1.760 57.524 56.100 -0.560 0.000 0.970 156 R CB -0.507 29.537 30.300 -0.427 0.000 0.864 156 R HN 0.661 nan 8.270 nan 0.000 0.440 157 H N 0.296 119.182 119.070 -0.306 0.000 2.290 157 H HA -0.160 4.400 4.556 0.006 0.000 0.298 157 H C 1.988 177.260 175.328 -0.094 0.000 1.087 157 H CA 2.206 58.113 56.048 -0.235 0.000 1.291 157 H CB -0.366 29.237 29.762 -0.265 0.000 1.369 157 H HN 0.157 nan 8.280 nan 0.000 0.492 158 C N 0.423 119.692 119.300 -0.052 0.000 2.393 158 C HA -0.179 4.284 4.460 0.006 0.000 0.276 158 C C 2.597 177.611 174.990 0.040 0.000 1.215 158 C CA 1.418 60.449 59.018 0.022 0.000 1.743 158 C CB -1.304 26.578 27.740 0.238 0.000 2.044 158 C HN 0.718 nan 8.230 nan 0.000 0.464 159 H N -0.128 118.847 119.070 -0.159 0.000 2.352 159 H HA -0.161 4.399 4.556 0.006 0.000 0.299 159 H C 2.308 177.541 175.328 -0.158 0.000 1.097 159 H CA 1.285 57.238 56.048 -0.158 0.000 1.311 159 H CB -0.367 29.239 29.762 -0.259 0.000 1.377 159 H HN 0.590 nan 8.280 nan 0.000 0.504 160 N N 0.874 119.528 118.700 -0.077 0.000 2.272 160 N HA -0.133 4.611 4.740 0.006 0.000 0.185 160 N C 1.017 176.438 175.510 -0.148 0.000 1.014 160 N CA 0.887 53.861 53.050 -0.126 0.000 0.870 160 N CB 0.024 38.411 38.487 -0.167 0.000 0.975 160 N HN 0.272 nan 8.380 nan 0.000 0.433 161 C N -0.040 119.145 119.300 -0.192 0.000 2.754 161 C HA 0.353 4.816 4.460 0.006 0.000 0.276 161 C C 1.388 176.318 174.990 -0.101 0.000 1.264 161 C CA 0.210 59.120 59.018 -0.180 0.000 1.700 161 C CB -0.705 26.869 27.740 -0.275 0.000 1.885 161 C HN 0.638 nan 8.230 nan 0.000 0.607 162 G N 0.718 109.478 108.800 -0.067 0.000 2.132 162 G HA2 -0.186 3.778 3.960 0.006 0.000 0.234 162 G HA3 -0.186 3.778 3.960 0.006 0.000 0.234 162 G C -0.128 174.762 174.900 -0.017 0.000 0.989 162 G CA 0.304 45.379 45.100 -0.041 0.000 0.676 162 G HN 0.400 nan 8.290 nan 0.000 0.522 163 V N 0.601 120.522 119.914 0.011 0.000 2.448 163 V HA 0.726 4.849 4.120 0.006 0.000 0.295 163 V C -0.001 176.178 176.094 0.141 0.000 1.025 163 V CA -0.913 61.432 62.300 0.074 0.000 0.859 163 V CB 1.793 33.675 31.823 0.099 0.000 0.988 163 V HN 0.404 nan 8.190 nan 0.000 0.431 164 L N 4.139 125.425 121.223 0.105 0.000 2.280 164 L HA 0.476 4.819 4.340 0.006 0.000 0.287 164 L C 1.198 178.142 176.870 0.123 0.000 1.023 164 L CA 0.142 55.043 54.840 0.103 0.000 0.819 164 L CB 1.002 43.046 42.059 -0.026 0.000 1.212 164 L HN 0.735 nan 8.230 nan 0.000 0.420 165 H N 4.864 123.968 119.070 0.055 0.000 2.326 165 H HA -0.021 4.539 4.556 0.006 0.000 0.301 165 H C 0.619 175.855 175.328 -0.152 0.000 1.081 165 H CA 1.943 57.912 56.048 -0.132 0.000 1.334 165 H CB 0.516 30.111 29.762 -0.278 0.000 1.385 165 H HN 0.744 nan 8.280 nan 0.000 0.504 166 R N -0.475 120.071 120.500 0.076 0.000 3.922 166 R HA -0.183 4.161 4.340 0.006 0.000 0.447 166 R C -0.521 175.797 176.300 0.031 0.000 1.035 166 R CA 1.158 57.269 56.100 0.019 0.000 1.289 166 R CB -1.578 28.668 30.300 -0.089 0.000 1.906 166 R HN 0.364 nan 8.270 nan 0.000 0.540 167 D N 0.197 120.700 120.400 0.172 0.000 3.007 167 D HA 0.255 4.899 4.640 0.006 0.000 0.363 167 D C -0.376 175.937 176.300 0.021 0.000 1.474 167 D CA -0.282 53.749 54.000 0.051 0.000 0.767 167 D CB 0.295 41.023 40.800 -0.121 0.000 1.227 167 D HN 0.151 nan 8.370 nan 0.000 0.471 168 I N 2.188 122.719 120.570 -0.065 0.000 2.587 168 I HA 0.105 4.278 4.170 0.006 0.000 0.284 168 I C 0.575 176.485 176.117 -0.345 0.000 1.134 168 I CA 0.728 61.867 61.300 -0.268 0.000 1.410 168 I CB 0.149 38.060 38.000 -0.149 0.000 1.392 168 I HN 0.111 nan 8.210 nan 0.000 0.545 169 K N 3.290 123.452 120.400 -0.396 0.000 2.711 169 K HA 0.216 4.539 4.320 0.006 0.000 0.294 169 K C -0.246 176.239 176.600 -0.191 0.000 1.037 169 K CA -0.787 55.166 56.287 -0.557 0.000 0.858 169 K CB 0.679 32.485 32.500 -1.157 0.000 1.521 169 K HN 0.324 nan 8.250 nan 0.000 0.386 170 D N 0.779 121.181 120.400 0.004 0.000 2.123 170 D HA -0.232 4.411 4.640 0.006 0.000 0.196 170 D C 0.970 177.315 176.300 0.075 0.000 0.992 170 D CA 1.718 55.787 54.000 0.115 0.000 0.833 170 D CB -0.240 40.721 40.800 0.269 0.000 0.954 170 D HN 0.685 nan 8.370 nan 0.000 0.455 171 E N -0.337 119.879 120.200 0.026 0.000 2.265 171 E HA -0.075 4.279 4.350 0.006 0.000 0.196 171 E C 0.805 177.330 176.600 -0.124 0.000 0.996 171 E CA 0.625 56.991 56.400 -0.057 0.000 0.832 171 E CB -0.104 29.491 29.700 -0.175 0.000 0.756 171 E HN 0.276 nan 8.360 nan 0.000 0.491 172 N N 0.290 118.899 118.700 -0.151 0.000 2.251 172 N HA 0.080 4.823 4.740 0.006 0.000 0.217 172 N C -0.613 174.793 175.510 -0.173 0.000 1.124 172 N CA 0.314 53.260 53.050 -0.173 0.000 0.843 172 N CB 0.706 39.088 38.487 -0.174 0.000 1.024 172 N HN 0.046 nan 8.380 nan 0.000 0.501 173 I N 1.380 121.865 120.570 -0.141 0.000 2.389 173 I HA 0.307 4.481 4.170 0.006 0.000 0.288 173 I C -0.420 175.610 176.117 -0.145 0.000 0.999 173 I CA -0.816 60.392 61.300 -0.154 0.000 1.129 173 I CB 1.476 39.383 38.000 -0.154 0.000 1.288 173 I HN -0.264 nan 8.210 nan 0.000 0.444 174 L N 7.078 128.206 121.223 -0.159 0.000 2.309 174 L HA 0.525 4.869 4.340 0.006 0.000 0.282 174 L C 0.007 176.751 176.870 -0.210 0.000 1.036 174 L CA -0.339 54.413 54.840 -0.145 0.000 0.806 174 L CB 1.382 43.375 42.059 -0.110 0.000 1.220 174 L HN 0.339 nan 8.230 nan 0.000 0.429 175 I N 2.688 123.133 120.570 -0.210 0.000 2.330 175 I HA 0.196 4.370 4.170 0.006 0.000 0.289 175 I C -0.013 176.020 176.117 -0.140 0.000 1.001 175 I CA -0.643 60.494 61.300 -0.273 0.000 1.193 175 I CB 1.261 39.032 38.000 -0.381 0.000 1.345 175 I HN 0.443 nan 8.210 nan 0.000 0.461 176 D N 6.833 127.158 120.400 -0.126 0.000 2.398 176 D HA 0.033 4.677 4.640 0.006 0.000 0.250 176 D C 0.970 177.260 176.300 -0.016 0.000 1.287 176 D CA -0.152 53.814 54.000 -0.057 0.000 0.992 176 D CB 0.905 41.669 40.800 -0.060 0.000 1.071 176 D HN 0.326 nan 8.370 nan 0.000 0.514 177 L N 3.928 125.166 121.223 0.025 0.000 2.127 177 L HA -0.147 4.197 4.340 0.006 0.000 0.211 177 L C 1.821 178.779 176.870 0.146 0.000 1.089 177 L CA 1.445 56.337 54.840 0.086 0.000 0.757 177 L CB -0.876 41.254 42.059 0.119 0.000 0.899 177 L HN 0.481 nan 8.230 nan 0.000 0.434 178 N N -1.004 117.779 118.700 0.139 0.000 2.251 178 N HA -0.064 4.680 4.740 0.006 0.000 0.181 178 N C 1.562 177.201 175.510 0.216 0.000 1.019 178 N CA 0.515 53.697 53.050 0.221 0.000 0.862 178 N CB 0.084 38.637 38.487 0.111 0.000 0.992 178 N HN 0.294 nan 8.380 nan 0.000 0.429 179 R N 0.071 120.628 120.500 0.095 0.000 2.280 179 R HA 0.134 4.478 4.340 0.006 0.000 0.195 179 R C 0.856 177.173 176.300 0.029 0.000 0.935 179 R CA 0.455 56.591 56.100 0.059 0.000 1.033 179 R CB 0.441 30.754 30.300 0.021 0.000 0.964 179 R HN 0.183 nan 8.270 nan 0.000 0.489 180 G N 1.974 110.785 108.800 0.019 0.000 2.179 180 G HA2 -0.310 3.653 3.960 0.006 0.000 0.257 180 G HA3 -0.310 3.653 3.960 0.006 0.000 0.257 180 G C -0.386 174.515 174.900 0.001 0.000 1.010 180 G CA 0.187 45.304 45.100 0.028 0.000 0.736 180 G HN 0.389 nan 8.290 nan 0.000 0.513 181 E N -0.305 119.858 120.200 -0.061 0.000 2.175 181 E HA 0.577 4.931 4.350 0.006 0.000 0.278 181 E C 0.732 177.213 176.600 -0.199 0.000 0.969 181 E CA -0.680 55.655 56.400 -0.108 0.000 0.796 181 E CB 1.148 30.786 29.700 -0.105 0.000 1.104 181 E HN 0.323 nan 8.360 nan 0.000 0.395 182 L N 2.705 123.782 121.223 -0.243 0.000 2.357 182 L HA 0.474 4.817 4.340 0.006 0.000 0.273 182 L C -0.151 176.577 176.870 -0.236 0.000 1.080 182 L CA -0.714 53.947 54.840 -0.298 0.000 0.803 182 L CB 0.749 42.592 42.059 -0.359 0.000 1.174 182 L HN 0.292 nan 8.230 nan 0.000 0.443 183 K N 2.320 122.594 120.400 -0.210 0.000 2.426 183 K HA 0.494 4.818 4.320 0.006 0.000 0.254 183 K C -1.019 175.504 176.600 -0.129 0.000 0.936 183 K CA -0.301 55.887 56.287 -0.165 0.000 0.801 183 K CB 2.042 34.462 32.500 -0.134 0.000 1.139 183 K HN 0.415 nan 8.250 nan 0.000 0.424 184 L N 5.741 126.915 121.223 -0.082 0.000 2.331 184 L HA 0.496 4.840 4.340 0.006 0.000 0.278 184 L C -0.270 176.624 176.870 0.041 0.000 1.106 184 L CA -0.446 54.339 54.840 -0.091 0.000 0.824 184 L CB 0.377 42.378 42.059 -0.097 0.000 1.142 184 L HN 0.691 nan 8.230 nan 0.000 0.443 185 I N 0.066 120.619 120.570 -0.028 0.000 3.108 185 I HA 0.575 4.749 4.170 0.006 0.000 0.312 185 I C -0.721 175.410 176.117 0.023 0.000 1.095 185 I CA -0.821 60.512 61.300 0.055 0.000 1.000 185 I CB 1.784 39.760 38.000 -0.040 0.000 1.229 185 I HN 0.523 nan 8.210 nan 0.000 0.454 186 D N 1.519 121.947 120.400 0.047 0.000 3.437 186 D HA -0.215 4.428 4.640 0.006 0.000 0.243 186 D C -0.696 175.441 176.300 -0.272 0.000 1.104 186 D CA 0.628 54.588 54.000 -0.066 0.000 1.009 186 D CB -0.828 39.876 40.800 -0.159 0.000 0.937 186 D HN 0.570 nan 8.370 nan 0.000 0.417 187 F N 0.285 120.097 119.950 -0.230 0.000 2.664 187 F HA 0.347 4.877 4.527 0.005 0.000 0.301 187 F C 2.339 177.948 175.800 -0.318 0.000 1.126 187 F CA 0.356 58.142 58.000 -0.357 0.000 1.373 187 F CB 0.440 39.310 39.000 -0.215 0.000 1.042 187 F HN 0.385 nan 8.300 nan 0.000 0.535 188 G N -0.874 107.836 108.800 -0.150 0.000 2.559 188 G HA2 -0.142 3.822 3.960 0.006 0.000 0.216 188 G HA3 -0.142 3.822 3.960 0.006 0.000 0.216 188 G C 1.422 176.202 174.900 -0.201 0.000 1.126 188 G CA 0.811 45.821 45.100 -0.150 0.000 0.778 188 G HN 0.337 nan 8.290 nan 0.000 0.543 189 S N -0.223 115.314 115.700 -0.272 0.000 2.539 189 S HA 0.342 4.816 4.470 0.006 0.000 0.221 189 S C 1.381 175.820 174.600 -0.267 0.000 0.987 189 S CA -0.122 57.903 58.200 -0.291 0.000 0.929 189 S CB 0.833 63.815 63.200 -0.363 0.000 0.832 189 S HN 0.506 nan 8.310 nan 0.000 0.492 190 G N 1.339 109.987 108.800 -0.254 0.000 2.651 190 G HA2 0.624 4.587 3.960 0.006 0.000 0.260 190 G HA3 0.624 4.587 3.960 0.006 0.000 0.260 190 G C -0.348 174.504 174.900 -0.079 0.000 1.216 190 G CA 0.122 45.123 45.100 -0.164 0.000 0.913 190 G HN 0.516 nan 8.290 nan 0.000 0.535 191 A N -0.942 121.867 122.820 -0.017 0.000 2.593 191 A HA 0.666 4.989 4.320 0.006 0.000 0.290 191 A C -0.383 177.240 177.584 0.066 0.000 1.126 191 A CA -0.812 51.250 52.037 0.041 0.000 0.695 191 A CB 0.778 19.863 19.000 0.141 0.000 1.290 191 A HN 0.731 nan 8.150 nan 0.000 0.414 192 L N 0.886 122.148 121.223 0.065 0.000 2.490 192 L HA 0.113 4.456 4.340 0.006 0.000 0.274 192 L C 0.145 177.083 176.870 0.114 0.000 1.201 192 L CA -0.284 54.588 54.840 0.053 0.000 0.869 192 L CB 0.120 42.192 42.059 0.021 0.000 1.123 192 L HN 0.672 nan 8.230 nan 0.000 0.484 193 L N 5.570 126.835 121.223 0.069 0.000 2.410 193 L HA 0.193 4.537 4.340 0.006 0.000 0.273 193 L C 0.120 177.029 176.870 0.065 0.000 1.144 193 L CA 0.524 55.411 54.840 0.080 0.000 0.863 193 L CB 0.052 42.085 42.059 -0.044 0.000 1.140 193 L HN 0.647 nan 8.230 nan 0.000 0.463 194 K N 2.364 122.822 120.400 0.097 0.000 2.444 194 K HA 0.457 4.780 4.320 0.006 0.000 0.252 194 K C -0.702 175.898 176.600 0.001 0.000 0.993 194 K CA -0.870 55.399 56.287 -0.031 0.000 0.847 194 K CB 1.464 33.858 32.500 -0.176 0.000 1.340 194 K HN 0.401 nan 8.250 nan 0.000 0.446 195 D N 1.015 121.409 120.400 -0.009 0.000 2.350 195 D HA -0.015 4.628 4.640 0.006 0.000 0.213 195 D C 0.246 176.612 176.300 0.110 0.000 1.031 195 D CA 0.651 54.685 54.000 0.057 0.000 0.861 195 D CB 0.513 41.330 40.800 0.027 0.000 0.926 195 D HN 0.732 nan 8.370 nan 0.000 0.520 196 T N -1.669 112.869 114.554 -0.027 0.000 2.881 196 T HA 0.348 4.702 4.350 0.006 0.000 0.278 196 T C 0.554 175.056 174.700 -0.329 0.000 0.982 196 T CA -0.791 61.274 62.100 -0.058 0.000 0.989 196 T CB 2.192 70.984 68.868 -0.126 0.000 1.058 196 T HN -0.202 nan 8.240 nan 0.000 0.529 197 V N 1.167 120.834 119.914 -0.412 0.000 2.872 197 V HA 0.227 4.350 4.120 0.006 0.000 0.307 197 V C -1.068 174.650 176.094 -0.627 0.000 1.072 197 V CA -0.232 61.632 62.300 -0.726 0.000 1.148 197 V CB -0.292 31.285 31.823 -0.409 0.000 0.954 197 V HN 0.769 nan 8.190 nan 0.000 0.490 198 Y N 3.314 123.223 120.300 -0.651 0.000 2.342 198 Y HA 0.437 4.990 4.550 0.005 0.000 0.334 198 Y C 1.185 176.849 175.900 -0.394 0.000 1.067 198 Y CA 0.030 57.769 58.100 -0.601 0.000 1.128 198 Y CB 1.955 39.766 38.460 -1.082 0.000 1.200 198 Y HN 0.723 nan 8.280 nan 0.000 0.464 199 T N -3.218 111.366 114.554 0.050 0.000 3.091 199 T HA 0.120 4.473 4.350 0.006 0.000 0.277 199 T C -0.478 174.475 174.700 0.422 0.000 0.996 199 T CA -0.426 61.830 62.100 0.260 0.000 0.897 199 T CB -0.152 68.814 68.868 0.163 0.000 1.109 199 T HN 0.619 nan 8.240 nan 0.000 0.534 200 D N 0.544 121.123 120.400 0.298 0.000 2.342 200 D HA 0.544 5.188 4.640 0.006 0.000 0.243 200 D C -1.261 175.100 176.300 0.102 0.000 1.019 200 D CA -0.926 53.217 54.000 0.240 0.000 0.864 200 D CB 2.259 43.153 40.800 0.155 0.000 1.315 200 D HN 0.226 nan 8.370 nan 0.000 0.468 201 F N 0.550 120.268 119.950 -0.387 0.000 2.622 201 F HA 0.280 4.810 4.527 0.005 0.000 0.318 201 F C -1.516 174.039 175.800 -0.408 0.000 1.135 201 F CA -0.630 56.967 58.000 -0.671 0.000 1.015 201 F CB 2.339 40.272 39.000 -1.779 0.000 1.275 201 F HN 0.328 nan 8.300 nan 0.000 0.457 202 D N 3.482 123.280 120.400 -1.004 0.000 2.865 202 D HA 0.297 4.941 4.640 0.006 0.000 0.347 202 D C 0.451 176.200 176.300 -0.918 0.000 1.498 202 D CA 0.292 53.837 54.000 -0.758 0.000 0.787 202 D CB 0.383 40.973 40.800 -0.350 0.000 1.190 202 D HN 0.680 nan 8.370 nan 0.000 0.445 203 G N -0.922 106.844 108.800 -1.723 0.000 2.783 203 G HA2 0.321 4.285 3.960 0.006 0.000 0.182 203 G HA3 0.321 4.285 3.960 0.006 0.000 0.182 203 G C -0.055 174.565 174.900 -0.465 0.000 1.516 203 G CA -0.246 44.293 45.100 -0.936 0.000 1.079 203 G HN 0.189 nan 8.290 nan 0.000 0.573 204 T N -0.059 114.471 114.554 -0.040 0.000 2.749 204 T HA 0.309 4.663 4.350 0.006 0.000 0.287 204 T C 1.287 176.202 174.700 0.359 0.000 0.970 204 T CA -0.424 61.758 62.100 0.137 0.000 0.980 204 T CB 2.127 71.065 68.868 0.116 0.000 0.924 204 T HN 0.509 nan 8.240 nan 0.000 0.456 205 R N 2.751 123.439 120.500 0.314 0.000 2.083 205 R HA -0.121 4.223 4.340 0.006 0.000 0.237 205 R C 2.131 178.605 176.300 0.290 0.000 1.137 205 R CA 2.062 58.366 56.100 0.340 0.000 0.951 205 R CB -0.576 29.886 30.300 0.270 0.000 0.851 205 R HN 0.617 nan 8.270 nan 0.000 0.434 206 V N -1.960 118.116 119.914 0.272 0.000 3.078 206 V HA -0.102 4.022 4.120 0.006 0.000 0.265 206 V C 0.992 177.205 176.094 0.198 0.000 1.122 206 V CA 1.200 63.628 62.300 0.214 0.000 1.141 206 V CB -0.769 31.134 31.823 0.133 0.000 0.735 206 V HN 0.268 nan 8.190 nan 0.000 0.498 207 Y N 1.509 121.946 120.300 0.228 0.000 2.458 207 Y HA 0.389 4.942 4.550 0.005 0.000 0.256 207 Y C 1.647 177.721 175.900 0.290 0.000 1.159 207 Y CA 0.052 58.309 58.100 0.262 0.000 1.261 207 Y CB 0.120 38.691 38.460 0.185 0.000 1.119 207 Y HN 0.423 nan 8.280 nan 0.000 0.524 208 S N 1.784 117.638 115.700 0.257 0.000 2.586 208 S HA 0.437 4.911 4.470 0.006 0.000 0.274 208 S C -2.642 171.757 174.600 -0.335 0.000 1.281 208 S CA -1.499 56.592 58.200 -0.182 0.000 1.035 208 S CB 1.639 64.560 63.200 -0.465 0.000 0.962 208 S HN -0.052 nan 8.310 nan 0.000 0.512 209 P HA 0.335 nan 4.420 nan 0.000 0.278 209 P C -2.219 174.588 177.300 -0.821 0.000 1.266 209 P CA -1.804 60.500 63.100 -1.327 0.000 0.807 209 P CB 0.211 31.403 31.700 -0.847 0.000 1.094 210 P HA -0.140 nan 4.420 nan 0.000 0.221 210 P C 1.419 178.533 177.300 -0.310 0.000 1.150 210 P CA 1.471 64.264 63.100 -0.512 0.000 0.800 210 P CB -0.197 31.222 31.700 -0.468 0.000 0.787 211 E N -0.374 119.710 120.200 -0.192 0.000 2.150 211 E HA -0.202 4.151 4.350 0.006 0.000 0.193 211 E C 2.036 178.710 176.600 0.124 0.000 0.985 211 E CA 0.921 57.360 56.400 0.066 0.000 0.814 211 E CB -1.475 28.343 29.700 0.197 0.000 0.752 211 E HN 0.433 nan 8.360 nan 0.000 0.466 212 W N 1.978 123.203 121.300 -0.125 0.000 2.379 212 W HA -0.143 4.519 4.660 0.004 0.000 0.307 212 W C 1.810 178.298 176.519 -0.052 0.000 1.200 212 W CA 0.778 58.063 57.345 -0.101 0.000 1.297 212 W CB -0.068 29.140 29.460 -0.420 0.000 1.140 212 W HN -0.079 nan 8.180 nan 0.000 0.507 213 I N 1.673 122.081 120.570 -0.269 0.000 2.118 213 I HA -0.322 3.851 4.170 0.006 0.000 0.241 213 I C 2.502 178.406 176.117 -0.356 0.000 1.070 213 I CA 1.874 62.989 61.300 -0.309 0.000 1.327 213 I CB -1.560 36.321 38.000 -0.198 0.000 1.034 213 I HN 0.094 nan 8.210 nan 0.000 0.405 214 R N -0.561 119.670 120.500 -0.449 0.000 2.075 214 R HA -0.112 4.231 4.340 0.006 0.000 0.226 214 R C 1.755 177.651 176.300 -0.674 0.000 1.114 214 R CA 1.311 57.005 56.100 -0.678 0.000 0.972 214 R CB -0.182 29.442 30.300 -1.127 0.000 0.869 214 R HN 0.373 nan 8.270 nan 0.000 0.437 215 Y N -1.695 118.524 120.300 -0.136 0.000 2.453 215 Y HA 0.266 4.819 4.550 0.005 0.000 0.247 215 Y C -0.107 175.751 175.900 -0.070 0.000 1.124 215 Y CA -0.564 57.472 58.100 -0.106 0.000 1.243 215 Y CB -0.142 38.297 38.460 -0.035 0.000 1.213 215 Y HN 0.100 nan 8.280 nan 0.000 0.523 216 H N 0.481 119.375 119.070 -0.293 0.000 2.741 216 H HA -0.175 4.384 4.556 0.005 0.000 0.305 216 H C -0.293 175.164 175.328 0.216 0.000 1.169 216 H CA 0.426 56.221 56.048 -0.421 0.000 1.144 216 H CB -0.880 28.587 29.762 -0.492 0.000 1.397 216 H HN 0.375 nan 8.280 nan 0.000 0.409 217 R N 0.487 121.237 120.500 0.417 0.000 2.621 217 R HA 0.509 4.853 4.340 0.006 0.000 0.284 217 R C -1.074 175.461 176.300 0.391 0.000 0.998 217 R CA -0.765 55.522 56.100 0.311 0.000 0.895 217 R CB 2.055 32.455 30.300 0.166 0.000 1.195 217 R HN 0.228 nan 8.270 nan 0.000 0.450 218 Y N -1.712 118.686 120.300 0.165 0.000 2.638 218 Y HA 0.559 5.112 4.550 0.005 0.000 0.335 218 Y C -1.195 174.731 175.900 0.043 0.000 1.155 218 Y CA -1.357 56.817 58.100 0.124 0.000 1.046 218 Y CB 1.173 39.670 38.460 0.062 0.000 1.303 218 Y HN 0.485 nan 8.280 nan 0.000 0.460 219 H N -0.133 119.108 119.070 0.286 0.000 2.616 219 H HA 0.510 5.070 4.556 0.007 0.000 0.353 219 H C 0.860 176.403 175.328 0.357 0.000 1.170 219 H CA 0.021 56.229 56.048 0.267 0.000 1.212 219 H CB 2.175 32.034 29.762 0.162 0.000 1.653 219 H HN 1.002 nan 8.280 nan 0.000 0.537 220 G N 0.893 109.960 108.800 0.445 0.000 2.433 220 G HA2 -0.250 3.713 3.960 0.006 0.000 0.216 220 G HA3 -0.250 3.713 3.960 0.006 0.000 0.216 220 G C 1.590 176.629 174.900 0.232 0.000 1.186 220 G CA 0.627 45.875 45.100 0.247 0.000 0.779 220 G HN 0.456 nan 8.290 nan 0.000 0.543 221 R N 0.710 121.357 120.500 0.245 0.000 2.073 221 R HA -0.054 4.289 4.340 0.006 0.000 0.234 221 R C 3.184 179.665 176.300 0.302 0.000 1.134 221 R CA 1.799 58.110 56.100 0.351 0.000 0.952 221 R CB -0.299 30.188 30.300 0.313 0.000 0.850 221 R HN 0.517 nan 8.270 nan 0.000 0.433 222 S N -0.255 115.584 115.700 0.233 0.000 2.406 222 S HA 0.005 4.478 4.470 0.006 0.000 0.228 222 S C 2.153 176.871 174.600 0.197 0.000 1.020 222 S CA 0.727 59.032 58.200 0.175 0.000 0.965 222 S CB -0.105 63.194 63.200 0.165 0.000 0.798 222 S HN 0.333 nan 8.310 nan 0.000 0.488 223 A N 1.879 124.826 122.820 0.213 0.000 1.969 223 A HA 0.393 4.717 4.320 0.006 0.000 0.218 223 A C 2.456 180.139 177.584 0.165 0.000 1.169 223 A CA 1.462 53.571 52.037 0.121 0.000 0.635 223 A CB -1.266 17.725 19.000 -0.015 0.000 0.810 223 A HN 0.791 nan 8.150 nan 0.000 0.445 224 A N -0.544 122.409 122.820 0.221 0.000 1.897 224 A HA 0.055 4.379 4.320 0.006 0.000 0.215 224 A C 2.189 179.887 177.584 0.191 0.000 1.181 224 A CA 1.550 53.744 52.037 0.262 0.000 0.620 224 A CB -0.889 18.384 19.000 0.454 0.000 0.821 224 A HN 0.339 nan 8.150 nan 0.000 0.443 225 V N -0.799 119.166 119.914 0.085 0.000 2.332 225 V HA -0.289 3.835 4.120 0.006 0.000 0.248 225 V C 2.276 178.405 176.094 0.059 0.000 1.055 225 V CA 1.959 64.206 62.300 -0.089 0.000 1.038 225 V CB -0.935 30.745 31.823 -0.238 0.000 0.651 225 V HN 0.857 nan 8.190 nan 0.000 0.450 226 W N 1.597 122.888 121.300 -0.014 0.000 2.333 226 W HA -0.279 4.385 4.660 0.007 0.000 0.316 226 W C 2.809 179.361 176.519 0.055 0.000 1.215 226 W CA 2.797 60.152 57.345 0.016 0.000 1.278 226 W CB -0.620 28.849 29.460 0.015 0.000 1.154 226 W HN 0.514 nan 8.180 nan 0.000 0.486 227 S N 0.660 116.559 115.700 0.330 0.000 2.399 227 S HA -0.216 4.257 4.470 0.006 0.000 0.231 227 S C 2.096 176.837 174.600 0.235 0.000 1.022 227 S CA 1.454 59.853 58.200 0.331 0.000 0.983 227 S CB -1.025 62.395 63.200 0.366 0.000 0.803 227 S HN 0.353 nan 8.310 nan 0.000 0.480 228 L N 1.413 122.740 121.223 0.172 0.000 2.083 228 L HA 0.043 4.386 4.340 0.006 0.000 0.209 228 L C 3.032 180.018 176.870 0.193 0.000 1.083 228 L CA 1.160 56.145 54.840 0.242 0.000 0.752 228 L CB -1.215 40.955 42.059 0.186 0.000 0.899 228 L HN 0.527 nan 8.230 nan 0.000 0.433 229 G N 0.425 109.204 108.800 -0.035 0.000 2.418 229 G HA2 -0.220 3.744 3.960 0.006 0.000 0.217 229 G HA3 -0.220 3.744 3.960 0.006 0.000 0.217 229 G C 1.517 176.244 174.900 -0.289 0.000 1.158 229 G CA 0.499 45.467 45.100 -0.220 0.000 0.771 229 G HN 0.158 nan 8.290 nan 0.000 0.545 230 I N 0.550 120.912 120.570 -0.347 0.000 2.208 230 I HA -0.110 4.064 4.170 0.006 0.000 0.245 230 I C 2.655 178.679 176.117 -0.155 0.000 1.097 230 I CA 0.835 61.899 61.300 -0.394 0.000 1.363 230 I CB -1.177 36.493 38.000 -0.550 0.000 1.051 230 I HN 0.169 nan 8.210 nan 0.000 0.413 231 L N 0.660 121.936 121.223 0.089 0.000 2.017 231 L HA -0.166 4.178 4.340 0.006 0.000 0.208 231 L C 2.406 179.330 176.870 0.090 0.000 1.073 231 L CA 1.648 56.630 54.840 0.237 0.000 0.745 231 L CB -0.710 41.559 42.059 0.349 0.000 0.894 231 L HN 0.119 nan 8.230 nan 0.000 0.432 232 L N -1.711 119.461 121.223 -0.085 0.000 2.046 232 L HA -0.275 4.069 4.340 0.006 0.000 0.208 232 L C 2.560 179.289 176.870 -0.234 0.000 1.077 232 L CA 1.833 56.451 54.840 -0.371 0.000 0.747 232 L CB -0.468 41.055 42.059 -0.893 0.000 0.896 232 L HN 0.441 nan 8.230 nan 0.000 0.432 233 Y N 1.022 121.143 120.300 -0.299 0.000 2.097 233 Y HA -0.371 4.182 4.550 0.006 0.000 0.282 233 Y C 2.326 178.103 175.900 -0.205 0.000 1.152 233 Y CA 2.238 60.167 58.100 -0.284 0.000 1.136 233 Y CB -0.390 37.811 38.460 -0.433 0.000 0.975 233 Y HN 0.356 nan 8.280 nan 0.000 0.498 234 D N -0.279 120.148 120.400 0.046 0.000 2.133 234 D HA -0.272 4.372 4.640 0.006 0.000 0.192 234 D C 2.151 178.443 176.300 -0.014 0.000 1.001 234 D CA 2.262 56.286 54.000 0.040 0.000 0.844 234 D CB -0.280 40.589 40.800 0.116 0.000 0.944 234 D HN 0.463 nan 8.370 nan 0.000 0.447 235 M N -0.458 119.143 119.600 0.002 0.000 2.086 235 M HA -0.139 4.345 4.480 0.006 0.000 0.261 235 M C 2.294 178.560 176.300 -0.056 0.000 1.067 235 M CA 1.538 56.855 55.300 0.029 0.000 1.116 235 M CB -0.176 32.476 32.600 0.085 0.000 1.348 235 M HN 0.144 nan 8.290 nan 0.000 0.407 236 V N -4.426 115.392 119.914 -0.159 0.000 3.235 236 V HA -0.048 4.075 4.120 0.006 0.000 0.259 236 V C 1.563 177.508 176.094 -0.249 0.000 1.133 236 V CA 0.796 62.981 62.300 -0.192 0.000 1.128 236 V CB -0.661 31.020 31.823 -0.238 0.000 0.757 236 V HN 0.528 nan 8.190 nan 0.000 0.469 237 C N 0.778 119.858 119.300 -0.366 0.000 3.065 237 C HA 0.675 5.138 4.460 0.006 0.000 0.285 237 C C 2.105 176.978 174.990 -0.195 0.000 1.257 237 C CA 0.343 59.135 59.018 -0.376 0.000 1.691 237 C CB -0.358 26.900 27.740 -0.803 0.000 2.089 237 C HN 0.934 nan 8.230 nan 0.000 0.630 238 G N 1.271 109.988 108.800 -0.137 0.000 2.159 238 G HA2 -0.170 3.794 3.960 0.006 0.000 0.256 238 G HA3 -0.170 3.794 3.960 0.006 0.000 0.256 238 G C -0.428 174.444 174.900 -0.047 0.000 0.977 238 G CA 0.776 45.829 45.100 -0.078 0.000 0.652 238 G HN 0.511 nan 8.290 nan 0.000 0.531 239 D N -0.949 119.442 120.400 -0.015 0.000 2.653 239 D HA 0.432 5.075 4.640 0.006 0.000 0.258 239 D C 0.563 176.929 176.300 0.111 0.000 1.252 239 D CA -0.200 53.825 54.000 0.043 0.000 0.777 239 D CB 1.026 41.851 40.800 0.042 0.000 1.339 239 D HN 0.680 nan 8.370 nan 0.000 0.422 240 I N -0.522 120.069 120.570 0.036 0.000 2.754 240 I HA 0.349 4.523 4.170 0.006 0.000 0.285 240 I C -1.474 174.456 176.117 -0.313 0.000 1.166 240 I CA -1.101 60.125 61.300 -0.123 0.000 1.417 240 I CB 0.677 38.562 38.000 -0.191 0.000 1.382 240 I HN 0.177 nan 8.210 nan 0.000 0.588 241 P HA 0.065 nan 4.420 nan 0.000 0.224 241 P C -0.206 176.575 177.300 -0.865 0.000 1.157 241 P CA 1.103 63.363 63.100 -1.400 0.000 0.799 241 P CB 0.094 30.340 31.700 -2.422 0.000 0.809 242 F N -0.824 118.956 119.950 -0.284 0.000 2.551 242 F HA 0.444 4.975 4.527 0.006 0.000 0.316 242 F C 1.385 177.106 175.800 -0.132 0.000 1.089 242 F CA -1.031 56.876 58.000 -0.156 0.000 0.915 242 F CB 1.662 40.612 39.000 -0.082 0.000 1.186 242 F HN -0.306 nan 8.300 nan 0.000 0.456 243 E N 0.326 120.555 120.200 0.047 0.000 2.357 243 E HA 0.147 4.501 4.350 0.006 0.000 0.202 243 E C -0.435 176.023 176.600 -0.237 0.000 0.855 243 E CA 0.639 56.939 56.400 -0.167 0.000 1.048 243 E CB 0.211 29.696 29.700 -0.358 0.000 1.037 243 E HN 0.684 nan 8.360 nan 0.000 0.499 244 H N 0.158 119.275 119.070 0.077 0.000 2.496 244 H HA 0.212 4.772 4.556 0.005 0.000 0.342 244 H C 0.184 175.520 175.328 0.013 0.000 1.170 244 H CA -0.343 55.729 56.048 0.040 0.000 1.274 244 H CB 1.329 31.102 29.762 0.019 0.000 1.538 244 H HN -0.043 nan 8.280 nan 0.000 0.542 245 D N 0.907 121.385 120.400 0.130 0.000 2.133 245 D HA -0.204 4.440 4.640 0.006 0.000 0.195 245 D C 1.956 178.235 176.300 -0.036 0.000 0.997 245 D CA 1.470 55.485 54.000 0.026 0.000 0.840 245 D CB 0.061 40.866 40.800 0.009 0.000 0.947 245 D HN 0.749 nan 8.370 nan 0.000 0.452 246 E N 1.171 121.366 120.200 -0.009 0.000 2.150 246 E HA -0.187 4.167 4.350 0.006 0.000 0.193 246 E C 1.630 178.178 176.600 -0.088 0.000 0.985 246 E CA 0.865 57.232 56.400 -0.055 0.000 0.814 246 E CB -0.490 29.184 29.700 -0.043 0.000 0.752 246 E HN 0.415 nan 8.360 nan 0.000 0.466 247 E N 1.046 121.210 120.200 -0.059 0.000 2.047 247 E HA -0.073 4.281 4.350 0.006 0.000 0.191 247 E C 2.423 178.691 176.600 -0.553 0.000 0.987 247 E CA 1.065 57.375 56.400 -0.150 0.000 0.799 247 E CB -0.206 29.524 29.700 0.051 0.000 0.752 247 E HN 0.267 nan 8.360 nan 0.000 0.449 248 I N 1.928 122.209 120.570 -0.481 0.000 2.118 248 I HA -0.303 3.870 4.170 0.006 0.000 0.241 248 I C 2.782 178.654 176.117 -0.408 0.000 1.070 248 I CA 1.384 62.359 61.300 -0.542 0.000 1.327 248 I CB -0.586 37.320 38.000 -0.157 0.000 1.034 248 I HN 0.224 nan 8.210 nan 0.000 0.405 249 I N -0.625 119.777 120.570 -0.280 0.000 2.394 249 I HA -0.225 3.949 4.170 0.006 0.000 0.251 249 I C 2.692 178.707 176.117 -0.169 0.000 1.136 249 I CA 1.356 62.522 61.300 -0.223 0.000 1.425 249 I CB -0.532 37.350 38.000 -0.196 0.000 1.079 249 I HN 0.141 nan 8.210 nan 0.000 0.425 250 R N 1.871 122.265 120.500 -0.176 0.000 2.115 250 R HA -0.010 4.333 4.340 0.006 0.000 0.230 250 R C 1.789 178.035 176.300 -0.091 0.000 1.111 250 R CA 1.351 57.384 56.100 -0.111 0.000 0.976 250 R CB -0.430 29.819 30.300 -0.086 0.000 0.870 250 R HN 0.598 nan 8.270 nan 0.000 0.445 251 G N 0.785 109.452 108.800 -0.222 0.000 2.203 251 G HA2 -0.363 3.601 3.960 0.006 0.000 0.263 251 G HA3 -0.363 3.601 3.960 0.006 0.000 0.263 251 G C -0.249 174.732 174.900 0.134 0.000 1.012 251 G CA 0.770 45.831 45.100 -0.066 0.000 0.749 251 G HN 0.498 nan 8.290 nan 0.000 0.512 252 Q N 0.116 119.990 119.800 0.123 0.000 2.295 252 Q HA 0.531 4.875 4.340 0.006 0.000 0.259 252 Q C 0.084 176.238 176.000 0.256 0.000 0.976 252 Q CA -0.434 55.473 55.803 0.174 0.000 0.923 252 Q CB 1.338 30.147 28.738 0.119 0.000 1.185 252 Q HN 0.354 nan 8.270 nan 0.000 0.410 253 V N 6.261 126.260 119.914 0.142 0.000 2.364 253 V HA 0.351 4.475 4.120 0.006 0.000 0.272 253 V C -0.455 175.638 176.094 -0.002 0.000 1.036 253 V CA -0.641 61.617 62.300 -0.070 0.000 0.880 253 V CB 0.145 31.845 31.823 -0.204 0.000 0.991 253 V HN 0.748 nan 8.190 nan 0.000 0.460 254 F N 6.038 125.868 119.950 -0.199 0.000 2.427 254 F HA 0.698 5.228 4.527 0.006 0.000 0.346 254 F C -0.665 175.058 175.800 -0.129 0.000 1.120 254 F CA -1.107 56.854 58.000 -0.064 0.000 1.033 254 F CB 0.981 39.974 39.000 -0.012 0.000 1.126 254 F HN 0.355 nan 8.300 nan 0.000 0.462 255 F N 6.169 125.684 119.950 -0.724 0.000 2.411 255 F HA 0.365 4.895 4.527 0.006 0.000 0.355 255 F C 1.267 176.511 175.800 -0.927 0.000 1.117 255 F CA -0.343 57.302 58.000 -0.593 0.000 1.139 255 F CB 1.335 40.103 39.000 -0.386 0.000 1.120 255 F HN 0.562 nan 8.300 nan 0.000 0.493 256 R N 0.642 120.938 120.500 -0.340 0.000 2.265 256 R HA 0.236 4.579 4.340 0.006 0.000 0.194 256 R C -0.107 176.142 176.300 -0.084 0.000 0.931 256 R CA 0.187 56.209 56.100 -0.131 0.000 1.032 256 R CB 0.216 30.582 30.300 0.111 0.000 0.980 256 R HN 0.457 nan 8.270 nan 0.000 0.497 257 Q N 0.877 120.608 119.800 -0.115 0.000 2.416 257 Q HA 0.311 4.654 4.340 0.006 0.000 0.279 257 Q C -0.849 175.086 176.000 -0.109 0.000 1.101 257 Q CA -1.183 54.561 55.803 -0.098 0.000 0.830 257 Q CB 1.809 30.478 28.738 -0.116 0.000 1.402 257 Q HN -0.030 nan 8.270 nan 0.000 0.445 258 R N 1.263 121.703 120.500 -0.100 0.000 2.421 258 R HA 0.235 4.578 4.340 0.006 0.000 0.305 258 R C -1.249 174.959 176.300 -0.154 0.000 1.039 258 R CA 0.238 56.268 56.100 -0.116 0.000 1.003 258 R CB -0.431 29.821 30.300 -0.081 0.000 0.959 258 R HN 0.350 nan 8.270 nan 0.000 0.427 259 V N 3.882 123.654 119.914 -0.236 0.000 2.686 259 V HA 0.173 4.297 4.120 0.006 0.000 0.306 259 V C 0.363 176.262 176.094 -0.324 0.000 1.065 259 V CA -0.863 61.249 62.300 -0.314 0.000 0.894 259 V CB 2.065 33.591 31.823 -0.496 0.000 1.004 259 V HN 0.976 nan 8.190 nan 0.000 0.424 263 C N 2.165 121.258 119.300 -0.345 0.000 2.446 263 C HA -0.072 4.392 4.460 0.006 0.000 0.277 263 C C 2.577 177.234 174.990 -0.556 0.000 1.275 263 C CA 1.571 60.041 59.018 -0.913 0.000 1.727 263 C CB -0.604 26.358 27.740 -1.296 0.000 2.010 263 C HN 0.381 nan 8.230 nan 0.000 0.486 264 Q N -0.832 118.677 119.800 -0.484 0.000 2.135 264 Q HA -0.244 4.100 4.340 0.006 0.000 0.204 264 Q C 2.216 178.157 176.000 -0.098 0.000 0.981 264 Q CA 1.932 57.470 55.803 -0.442 0.000 0.856 264 Q CB -0.564 27.766 28.738 -0.679 0.000 0.902 264 Q HN 0.820 nan 8.270 nan 0.000 0.425 265 H N 0.762 119.768 119.070 -0.105 0.000 2.293 265 H HA -0.145 4.414 4.556 0.006 0.000 0.300 265 H C 2.186 177.556 175.328 0.069 0.000 1.082 265 H CA 1.448 57.514 56.048 0.031 0.000 1.308 265 H CB -0.038 29.793 29.762 0.115 0.000 1.375 265 H HN 0.200 nan 8.280 nan 0.000 0.495 266 L N 1.367 122.540 121.223 -0.084 0.000 2.013 266 L HA -0.196 4.148 4.340 0.006 0.000 0.212 266 L C 2.669 179.437 176.870 -0.171 0.000 1.073 266 L CA 1.527 56.203 54.840 -0.274 0.000 0.753 266 L CB -1.004 40.714 42.059 -0.569 0.000 0.890 266 L HN 0.340 nan 8.230 nan 0.000 0.432 267 I N -0.854 119.595 120.570 -0.202 0.000 2.127 267 I HA -0.362 3.811 4.170 0.006 0.000 0.241 267 I C 2.641 178.714 176.117 -0.073 0.000 1.075 267 I CA 1.587 62.806 61.300 -0.136 0.000 1.334 267 I CB -0.359 37.645 38.000 0.006 0.000 1.040 267 I HN 0.255 nan 8.210 nan 0.000 0.405 268 R N -0.674 119.823 120.500 -0.005 0.000 2.115 268 R HA -0.204 4.140 4.340 0.006 0.000 0.230 268 R C 2.099 178.438 176.300 0.066 0.000 1.111 268 R CA 1.298 57.412 56.100 0.023 0.000 0.976 268 R CB -0.355 29.976 30.300 0.053 0.000 0.870 268 R HN 0.450 nan 8.270 nan 0.000 0.445 269 W N 1.034 122.205 121.300 -0.215 0.000 2.378 269 W HA -0.176 4.487 4.660 0.006 0.000 0.313 269 W C 1.938 178.408 176.519 -0.082 0.000 1.197 269 W CA 0.247 57.490 57.345 -0.170 0.000 1.304 269 W CB -0.924 28.388 29.460 -0.246 0.000 1.148 269 W HN 0.001 nan 8.180 nan 0.000 0.494 270 C N 0.298 119.571 119.300 -0.044 0.000 2.411 270 C HA -0.157 4.306 4.460 0.006 0.000 0.279 270 C C 2.378 177.317 174.990 -0.084 0.000 1.288 270 C CA 0.794 59.726 59.018 -0.142 0.000 1.764 270 C CB -1.568 26.074 27.740 -0.163 0.000 1.974 270 C HN 0.143 nan 8.230 nan 0.000 0.498 271 L N 0.845 121.986 121.223 -0.137 0.000 2.728 271 L HA 0.262 4.605 4.340 0.006 0.000 0.235 271 L C 1.116 178.111 176.870 0.209 0.000 1.197 271 L CA -0.466 54.215 54.840 -0.265 0.000 0.992 271 L CB -0.718 41.024 42.059 -0.528 0.000 1.263 271 L HN 0.161 nan 8.230 nan 0.000 0.484 272 A N 0.014 122.995 122.820 0.269 0.000 2.520 272 A HA 0.090 4.414 4.320 0.006 0.000 0.245 272 A C 1.170 178.975 177.584 0.368 0.000 1.072 272 A CA -0.298 51.917 52.037 0.297 0.000 0.761 272 A CB 0.482 19.649 19.000 0.278 0.000 1.004 272 A HN 0.196 nan 8.150 nan 0.000 0.499 273 L N 2.045 123.435 121.223 0.277 0.000 2.012 273 L HA -0.081 4.262 4.340 0.006 0.000 0.210 273 L C 1.676 178.622 176.870 0.127 0.000 1.073 273 L CA 1.736 56.686 54.840 0.183 0.000 0.748 273 L CB -0.920 41.208 42.059 0.115 0.000 0.891 273 L HN 0.712 nan 8.230 nan 0.000 0.431 274 R N 0.087 120.668 120.500 0.136 0.000 2.296 274 R HA 0.055 4.398 4.340 0.006 0.000 0.323 274 R C -1.365 175.016 176.300 0.135 0.000 1.067 274 R CA -1.297 54.874 56.100 0.118 0.000 0.946 274 R CB 0.196 30.559 30.300 0.106 0.000 0.991 274 R HN 0.062 nan 8.270 nan 0.000 0.448 275 P HA -0.261 nan 4.420 nan 0.000 0.216 275 P C 1.045 178.412 177.300 0.110 0.000 1.154 275 P CA 1.545 64.721 63.100 0.127 0.000 0.865 275 P CB 0.197 31.975 31.700 0.129 0.000 0.789 276 S N -1.949 113.808 115.700 0.094 0.000 2.515 276 S HA -0.089 4.385 4.470 0.006 0.000 0.231 276 S C 1.418 176.092 174.600 0.124 0.000 0.987 276 S CA 0.930 59.181 58.200 0.085 0.000 0.936 276 S CB -0.933 62.304 63.200 0.061 0.000 0.766 276 S HN 0.066 nan 8.310 nan 0.000 0.528 277 D N 1.460 121.954 120.400 0.156 0.000 2.355 277 D HA 0.149 4.792 4.640 0.006 0.000 0.218 277 D C 0.616 177.100 176.300 0.308 0.000 1.004 277 D CA 0.258 54.398 54.000 0.234 0.000 0.880 277 D CB 0.020 40.951 40.800 0.218 0.000 0.911 277 D HN 0.481 nan 8.370 nan 0.000 0.528 278 R N 1.298 121.884 120.500 0.143 0.000 2.531 278 R HA 0.267 4.610 4.340 0.006 0.000 0.273 278 R C -2.157 173.964 176.300 -0.299 0.000 1.070 278 R CA -1.363 54.697 56.100 -0.065 0.000 1.112 278 R CB 0.498 30.782 30.300 -0.028 0.000 1.049 278 R HN -0.011 nan 8.270 nan 0.000 0.508 279 P HA -0.017 nan 4.420 nan 0.000 0.272 279 P C -0.342 176.674 177.300 -0.473 0.000 1.223 279 P CA -0.231 62.292 63.100 -0.962 0.000 0.784 279 P CB 0.601 31.338 31.700 -1.603 0.000 0.923 280 T N -1.432 112.960 114.554 -0.271 0.000 2.788 280 T HA 0.188 4.542 4.350 0.006 0.000 0.287 280 T C 1.146 175.718 174.700 -0.214 0.000 1.007 280 T CA -0.184 61.835 62.100 -0.134 0.000 1.005 280 T CB -0.114 68.769 68.868 0.025 0.000 1.012 280 T HN 0.127 nan 8.240 nan 0.000 0.530 281 F N 0.094 119.998 119.950 -0.076 0.000 2.161 281 F HA 0.010 4.540 4.527 0.005 0.000 0.300 281 F C 2.724 178.467 175.800 -0.094 0.000 1.089 281 F CA 1.762 59.696 58.000 -0.109 0.000 1.282 281 F CB -0.452 38.474 39.000 -0.123 0.000 1.010 281 F HN 0.815 nan 8.300 nan 0.000 0.485 282 E N 0.546 120.812 120.200 0.109 0.000 2.051 282 E HA -0.234 4.120 4.350 0.006 0.000 0.192 282 E C 2.003 178.657 176.600 0.090 0.000 0.991 282 E CA 1.560 58.009 56.400 0.082 0.000 0.799 282 E CB -0.114 29.639 29.700 0.087 0.000 0.748 282 E HN 0.489 nan 8.360 nan 0.000 0.449 283 E N 0.306 120.541 120.200 0.059 0.000 2.118 283 E HA -0.196 4.157 4.350 0.006 0.000 0.195 283 E C 2.211 178.885 176.600 0.122 0.000 0.992 283 E CA 1.247 57.709 56.400 0.105 0.000 0.804 283 E CB -0.108 29.599 29.700 0.011 0.000 0.741 283 E HN 0.407 nan 8.360 nan 0.000 0.458 284 I N 1.023 121.575 120.570 -0.031 0.000 2.142 284 I HA -0.307 3.867 4.170 0.006 0.000 0.240 284 I C 2.419 178.684 176.117 0.247 0.000 1.078 284 I CA 1.331 62.672 61.300 0.068 0.000 1.343 284 I CB -0.272 37.691 38.000 -0.061 0.000 1.046 284 I HN 0.098 nan 8.210 nan 0.000 0.405 285 Q N 0.332 120.223 119.800 0.152 0.000 2.297 285 Q HA -0.125 4.219 4.340 0.006 0.000 0.204 285 Q C 1.312 177.532 176.000 0.367 0.000 0.962 285 Q CA 1.063 56.994 55.803 0.215 0.000 0.879 285 Q CB -0.184 28.498 28.738 -0.094 0.000 0.947 285 Q HN 0.597 nan 8.270 nan 0.000 0.462 286 N N -0.301 118.576 118.700 0.295 0.000 2.336 286 N HA -0.041 4.703 4.740 0.006 0.000 0.189 286 N C -0.051 175.642 175.510 0.305 0.000 1.113 286 N CA -0.214 53.001 53.050 0.274 0.000 0.858 286 N CB 0.279 38.893 38.487 0.211 0.000 0.970 286 N HN 0.174 nan 8.380 nan 0.000 0.471 287 H N 1.654 120.912 119.070 0.314 0.000 2.848 287 H HA 0.021 4.581 4.556 0.006 0.000 0.341 287 H C -1.573 173.929 175.328 0.289 0.000 1.060 287 H CA -1.070 55.191 56.048 0.355 0.000 1.444 287 H CB 1.356 31.390 29.762 0.455 0.000 1.446 287 H HN 0.027 nan 8.280 nan 0.000 0.583 288 P HA -0.189 nan 4.420 nan 0.000 0.217 288 P C 1.342 178.792 177.300 0.250 0.000 1.148 288 P CA 1.319 64.454 63.100 0.058 0.000 0.834 288 P CB -0.189 31.469 31.700 -0.071 0.000 0.783 289 W N -0.861 120.674 121.300 0.393 0.000 2.465 289 W HA -0.022 4.641 4.660 0.006 0.000 0.268 289 W C 1.644 178.306 176.519 0.238 0.000 1.242 289 W CA 1.121 58.647 57.345 0.302 0.000 1.248 289 W CB -0.399 29.243 29.460 0.303 0.000 1.118 289 W HN -0.194 nan 8.180 nan 0.000 0.587 290 M N 0.802 120.577 119.600 0.292 0.000 2.561 290 M HA 0.053 4.536 4.480 0.006 0.000 0.238 290 M C 0.269 176.550 176.300 -0.032 0.000 1.131 290 M CA 0.743 56.152 55.300 0.182 0.000 1.046 290 M CB -0.957 31.971 32.600 0.547 0.000 1.532 290 M HN -0.158 nan 8.290 nan 0.000 0.497 291 Q N 1.078 120.836 119.800 -0.069 0.000 2.299 291 Q HA 0.121 4.464 4.340 0.006 0.000 0.246 291 Q C 0.051 175.910 176.000 -0.234 0.000 0.935 291 Q CA 0.242 55.968 55.803 -0.129 0.000 0.887 291 Q CB 0.476 29.185 28.738 -0.049 0.000 1.223 291 Q HN 0.273 nan 8.270 nan 0.000 0.439 292 D N -0.652 119.597 120.400 -0.251 0.000 2.775 292 D HA -0.153 4.491 4.640 0.006 0.000 0.235 292 D C -0.295 175.823 176.300 -0.303 0.000 1.120 292 D CA 0.355 54.212 54.000 -0.239 0.000 0.708 292 D CB -1.552 39.147 40.800 -0.167 0.000 1.084 292 D HN 0.314 nan 8.370 nan 0.000 0.434 293 V N 0.492 120.133 119.914 -0.454 0.000 2.740 293 V HA 0.069 4.192 4.120 0.006 0.000 0.303 293 V C 0.996 176.895 176.094 -0.324 0.000 1.054 293 V CA -0.202 61.811 62.300 -0.478 0.000 1.106 293 V CB 0.753 32.047 31.823 -0.882 0.000 0.957 293 V HN 0.175 nan 8.190 nan 0.000 0.486 294 L N 6.588 127.685 121.223 -0.210 0.000 2.439 294 L HA 0.272 4.615 4.340 0.006 0.000 0.269 294 L C 0.241 177.051 176.870 -0.100 0.000 1.179 294 L CA -0.237 54.529 54.840 -0.123 0.000 0.828 294 L CB 0.423 42.446 42.059 -0.060 0.000 1.106 294 L HN 0.511 nan 8.230 nan 0.000 0.467 295 L N 3.298 124.483 121.223 -0.063 0.000 2.467 295 L HA 0.039 4.383 4.340 0.006 0.000 0.270 295 L C -1.330 175.549 176.870 0.015 0.000 1.205 295 L CA -1.258 53.571 54.840 -0.019 0.000 0.828 295 L CB -0.048 42.004 42.059 -0.012 0.000 1.101 295 L HN 0.434 nan 8.230 nan 0.000 0.479 296 P HA -0.221 nan 4.420 nan 0.000 0.216 296 P C 1.285 178.602 177.300 0.030 0.000 1.153 296 P CA 0.949 64.082 63.100 0.054 0.000 0.858 296 P CB 0.197 31.924 31.700 0.045 0.000 0.789 297 Q N 0.215 120.028 119.800 0.021 0.000 2.167 297 Q HA -0.177 4.167 4.340 0.006 0.000 0.202 297 Q C 1.894 177.889 176.000 -0.010 0.000 0.970 297 Q CA 1.687 57.500 55.803 0.016 0.000 0.855 297 Q CB -0.707 28.052 28.738 0.035 0.000 0.911 297 Q HN 0.343 nan 8.270 nan 0.000 0.438 298 E N -1.219 118.975 120.200 -0.010 0.000 2.106 298 E HA -0.118 4.236 4.350 0.006 0.000 0.192 298 E C 1.878 178.459 176.600 -0.032 0.000 0.984 298 E CA 1.454 57.839 56.400 -0.026 0.000 0.806 298 E CB -0.113 29.570 29.700 -0.028 0.000 0.750 298 E HN 0.314 nan 8.360 nan 0.000 0.458 299 T N 1.297 115.854 114.554 0.005 0.000 2.720 299 T HA -0.177 4.177 4.350 0.006 0.000 0.268 299 T C 2.078 176.785 174.700 0.012 0.000 1.037 299 T CA 1.372 63.510 62.100 0.064 0.000 1.144 299 T CB -0.235 68.687 68.868 0.090 0.000 0.864 299 T HN 0.281 nan 8.240 nan 0.000 0.444 300 A N 1.371 124.134 122.820 -0.096 0.000 1.898 300 A HA -0.098 4.226 4.320 0.006 0.000 0.216 300 A C 2.203 179.421 177.584 -0.610 0.000 1.181 300 A CA 1.567 53.401 52.037 -0.339 0.000 0.620 300 A CB -0.495 18.264 19.000 -0.403 0.000 0.819 300 A HN 0.556 nan 8.150 nan 0.000 0.442 301 E N -0.244 119.734 120.200 -0.369 0.000 2.031 301 E HA -0.162 4.192 4.350 0.006 0.000 0.193 301 E C 1.906 178.434 176.600 -0.119 0.000 0.994 301 E CA 1.345 57.653 56.400 -0.153 0.000 0.800 301 E CB -0.225 29.471 29.700 -0.006 0.000 0.752 301 E HN 0.526 nan 8.360 nan 0.000 0.447 302 I N 0.561 121.028 120.570 -0.171 0.000 2.252 302 I HA -0.210 3.963 4.170 0.006 0.000 0.245 302 I C 1.952 177.836 176.117 -0.388 0.000 1.102 302 I CA 1.751 62.858 61.300 -0.322 0.000 1.385 302 I CB -1.067 36.628 38.000 -0.508 0.000 1.064 302 I HN 0.247 nan 8.210 nan 0.000 0.414 303 H N -1.657 117.379 119.070 -0.056 0.000 3.017 303 H HA 0.251 4.811 4.556 0.006 0.000 0.255 303 H C 1.716 177.075 175.328 0.052 0.000 0.990 303 H CA 0.200 56.239 56.048 -0.014 0.000 1.205 303 H CB 1.224 30.954 29.762 -0.054 0.000 1.460 303 H HN 0.133 nan 8.280 nan 0.000 0.478 304 L N 0.053 121.338 121.223 0.103 0.000 2.433 304 L HA 0.111 4.454 4.340 0.006 0.000 0.200 304 L C 1.062 178.034 176.870 0.170 0.000 1.059 304 L CA 0.604 55.532 54.840 0.148 0.000 0.835 304 L CB -0.762 41.352 42.059 0.092 0.000 1.076 304 L HN 0.140 nan 8.230 nan 0.000 0.481 305 H N 0.000 119.123 119.070 0.088 0.000 2.539 305 H HA 0.000 4.559 4.556 0.006 0.000 0.296 305 H CA 0.000 56.083 56.048 0.058 0.000 1.023 305 H CB 0.000 29.783 29.762 0.036 0.000 1.292 305 H HN 0.000 nan 8.280 nan 0.000 0.496