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 3cy3_1_A DATA FIRST_RESID 33 DATA SEQUENCE PLESQYQVGP LLGSGGFGSV YSGIRVSDNL PVAIKHVEKD RISDWGELPX DATA SEQUENCE XTRVPMEVVL LKKVSSGFSG VIRLLDWFER PDSFVLILER PEPVQDLFDF DATA SEQUENCE ITERGALQEE LARSFFWQVL EAVRHCHNCG VLHRDIKDEN ILIDLNRGEL DATA SEQUENCE KLIDFGSGAL LKDTVYTDFD GTRVYSPPEW IRYHRYHGRS AAVWSLGILL DATA SEQUENCE YDMVCGDIPF EHDEEIIGGQ 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 0.000 177.186 177.300 -0.190 0.000 1.155 33 P CA 0.000 63.070 63.100 -0.050 0.000 0.800 33 P CB 0.000 31.662 31.700 -0.063 0.000 0.726 34 L N 1.300 122.201 121.223 -0.538 0.000 2.034 34 L HA -0.309 4.034 4.340 0.006 0.000 0.217 34 L C 2.447 179.168 176.870 -0.250 0.000 1.077 34 L CA 3.195 57.570 54.840 -0.774 0.000 0.769 34 L CB -0.318 41.174 42.059 -0.946 0.000 0.890 34 L HN 0.828 nan 8.230 nan 0.000 0.435 35 E N -1.130 118.961 120.200 -0.182 0.000 2.274 35 E HA -0.066 4.287 4.350 0.006 0.000 0.194 35 E C 1.872 178.429 176.600 -0.071 0.000 0.996 35 E CA 1.223 57.566 56.400 -0.096 0.000 0.840 35 E CB -0.857 28.792 29.700 -0.085 0.000 0.772 35 E HN 0.784 nan 8.360 nan 0.000 0.491 36 S N -0.902 114.747 115.700 -0.085 0.000 2.577 36 S HA 0.293 4.766 4.470 0.006 0.000 0.219 36 S C 1.770 176.299 174.600 -0.119 0.000 0.962 36 S CA 0.695 58.848 58.200 -0.079 0.000 0.921 36 S CB 0.140 63.302 63.200 -0.064 0.000 0.789 36 S HN 0.362 nan 8.310 nan 0.000 0.497 37 Q N -0.886 118.810 119.800 -0.174 0.000 2.391 37 Q HA 0.262 4.606 4.340 0.006 0.000 0.243 37 Q C -1.023 174.606 176.000 -0.618 0.000 0.874 37 Q CA 0.183 55.756 55.803 -0.384 0.000 0.950 37 Q CB 0.620 29.097 28.738 -0.435 0.000 1.103 37 Q HN 0.642 nan 8.270 nan 0.000 0.544 38 Y N 0.549 120.822 120.300 -0.046 0.000 2.391 38 Y HA 0.347 4.901 4.550 0.006 0.000 0.341 38 Y C -0.596 175.286 175.900 -0.031 0.000 0.965 38 Y CA -0.943 57.142 58.100 -0.026 0.000 1.067 38 Y CB 1.670 40.115 38.460 -0.024 0.000 1.199 38 Y HN -0.089 nan 8.280 nan 0.000 0.450 39 Q N 2.736 122.608 119.800 0.119 0.000 2.274 39 Q HA 0.522 4.866 4.340 0.006 0.000 0.256 39 Q C -1.312 174.740 176.000 0.087 0.000 0.927 39 Q CA -0.577 55.268 55.803 0.071 0.000 0.939 39 Q CB 1.054 29.820 28.738 0.046 0.000 1.201 39 Q HN 0.607 nan 8.270 nan 0.000 0.426 40 V N 3.927 123.870 119.914 0.048 0.000 2.465 40 V HA 0.546 4.670 4.120 0.006 0.000 0.279 40 V C 0.732 176.862 176.094 0.061 0.000 1.045 40 V CA -0.192 62.130 62.300 0.037 0.000 0.938 40 V CB 1.040 32.825 31.823 -0.064 0.000 0.986 40 V HN 0.932 nan 8.190 nan 0.000 0.467 41 G N 4.912 113.781 108.800 0.114 0.000 2.990 41 G HA2 0.666 4.630 3.960 0.006 0.000 0.208 41 G HA3 0.666 4.630 3.960 0.006 0.000 0.208 41 G C -2.875 172.142 174.900 0.194 0.000 1.334 41 G CA -1.433 43.742 45.100 0.124 0.000 1.024 41 G HN 0.573 nan 8.290 nan 0.000 0.574 42 P HA 0.199 nan 4.420 nan 0.000 0.269 42 P C -0.251 177.143 177.300 0.157 0.000 1.215 42 P CA -0.493 62.697 63.100 0.151 0.000 0.780 42 P CB 0.589 32.340 31.700 0.084 0.000 0.898 43 L N 3.154 124.399 121.223 0.037 0.000 2.513 43 L HA -0.017 4.327 4.340 0.006 0.000 0.272 43 L C 0.752 177.552 176.870 -0.118 0.000 1.187 43 L CA 0.765 55.437 54.840 -0.280 0.000 0.895 43 L CB -0.451 41.397 42.059 -0.352 0.000 1.147 43 L HN 0.370 nan 8.230 nan 0.000 0.483 44 L N 4.471 125.633 121.223 -0.102 0.000 2.253 44 L HA 0.383 4.726 4.340 0.006 0.000 0.205 44 L C 1.040 177.909 176.870 -0.002 0.000 1.078 44 L CA 0.527 55.355 54.840 -0.018 0.000 0.805 44 L CB -0.362 41.705 42.059 0.014 0.000 0.963 44 L HN 0.817 nan 8.230 nan 0.000 0.459 45 G N -0.886 107.918 108.800 0.006 0.000 2.579 45 G HA2 0.467 4.431 3.960 0.006 0.000 0.292 45 G HA3 0.467 4.431 3.960 0.006 0.000 0.292 45 G C -1.552 173.430 174.900 0.136 0.000 1.484 45 G CA 0.044 45.213 45.100 0.116 0.000 0.813 45 G HN 0.006 nan 8.290 nan 0.000 0.515 46 S N -0.947 114.781 115.700 0.048 0.000 2.579 46 S HA 0.986 5.460 4.470 0.006 0.000 0.272 46 S C 0.108 174.369 174.600 -0.566 0.000 1.141 46 S CA 0.363 58.371 58.200 -0.320 0.000 0.843 46 S CB 1.991 65.043 63.200 -0.247 0.000 1.122 46 S HN 2.566 nan 8.310 nan 0.000 0.468 47 G N 0.442 108.628 108.800 -1.024 0.000 2.498 47 G HA2 0.459 4.422 3.960 0.006 0.000 0.181 47 G HA3 0.459 4.422 3.960 0.006 0.000 0.181 47 G C 0.668 175.189 174.900 -0.632 0.000 1.169 47 G CA 0.180 44.883 45.100 -0.662 0.000 0.992 47 G HN 1.497 nan 8.290 nan 0.000 0.490 48 G N 0.119 108.712 108.800 -0.345 0.000 2.462 48 G HA2 0.043 4.007 3.960 0.006 0.000 0.220 48 G HA3 0.043 4.007 3.960 0.006 0.000 0.220 48 G C 1.611 176.411 174.900 -0.167 0.000 1.121 48 G CA 2.004 46.995 45.100 -0.182 0.000 0.758 48 G HN 0.909 nan 8.290 nan 0.000 0.559 49 F N 0.006 119.918 119.950 -0.063 0.000 2.558 49 F HA 0.435 4.966 4.527 0.006 0.000 0.298 49 F C 1.309 177.092 175.800 -0.029 0.000 1.119 49 F CA -0.137 57.826 58.000 -0.061 0.000 1.451 49 F CB -0.301 38.660 39.000 -0.065 0.000 1.091 49 F HN 0.419 nan 8.300 nan 0.000 0.563 50 G N 0.058 108.612 108.800 -0.409 0.000 2.358 50 G HA2 0.096 4.060 3.960 0.006 0.000 0.198 50 G HA3 0.096 4.060 3.960 0.006 0.000 0.198 50 G C -1.049 173.682 174.900 -0.282 0.000 1.220 50 G CA -0.418 44.567 45.100 -0.191 0.000 1.187 50 G HN 0.343 nan 8.290 nan 0.000 0.544 51 S N -0.630 115.073 115.700 0.004 0.000 2.561 51 S HA 0.672 5.146 4.470 0.006 0.000 0.303 51 S C -0.464 174.241 174.600 0.175 0.000 1.110 51 S CA -0.429 57.776 58.200 0.007 0.000 1.034 51 S CB 1.895 65.100 63.200 0.007 0.000 1.010 51 S HN 1.176 nan 8.310 nan 0.000 0.482 52 V N 4.311 124.272 119.914 0.077 0.000 2.409 52 V HA 0.489 4.613 4.120 0.006 0.000 0.291 52 V C -1.300 174.770 176.094 -0.040 0.000 1.020 52 V CA -0.613 61.775 62.300 0.146 0.000 0.848 52 V CB 0.766 32.693 31.823 0.174 0.000 0.990 52 V HN 0.852 nan 8.190 nan 0.000 0.430 53 Y N 1.559 121.944 120.300 0.142 0.000 2.487 53 Y HA 0.522 5.075 4.550 0.005 0.000 0.337 53 Y C 0.877 176.823 175.900 0.077 0.000 1.076 53 Y CA -0.488 57.673 58.100 0.102 0.000 1.115 53 Y CB 1.926 40.452 38.460 0.109 0.000 1.235 53 Y HN 0.561 nan 8.280 nan 0.000 0.468 54 S N 0.564 116.399 115.700 0.224 0.000 2.576 54 S HA 0.686 5.159 4.470 0.006 0.000 0.276 54 S C 0.051 174.748 174.600 0.162 0.000 1.339 54 S CA 0.029 58.322 58.200 0.154 0.000 1.039 54 S CB 0.097 63.368 63.200 0.118 0.000 0.902 54 S HN 0.929 nan 8.310 nan 0.000 0.516 55 G N 2.325 111.201 108.800 0.127 0.000 2.687 55 G HA2 0.686 4.650 3.960 0.006 0.000 0.291 55 G HA3 0.686 4.650 3.960 0.006 0.000 0.291 55 G C -1.791 173.190 174.900 0.136 0.000 1.420 55 G CA -0.642 44.536 45.100 0.130 0.000 0.796 55 G HN 0.710 nan 8.290 nan 0.000 0.485 56 I N 0.176 120.841 120.570 0.159 0.000 2.534 56 I HA 0.397 4.571 4.170 0.006 0.000 0.288 56 I C 0.173 176.406 176.117 0.193 0.000 1.077 56 I CA -0.749 60.638 61.300 0.146 0.000 1.051 56 I CB 2.423 40.476 38.000 0.088 0.000 1.234 56 I HN 0.442 nan 8.210 nan 0.000 0.425 57 R N 4.676 125.297 120.500 0.201 0.000 2.370 57 R HA 0.180 4.524 4.340 0.006 0.000 0.309 57 R C 0.593 176.860 176.300 -0.054 0.000 1.059 57 R CA -0.045 56.079 56.100 0.040 0.000 0.981 57 R CB 0.929 31.271 30.300 0.069 0.000 0.972 57 R HN 0.594 nan 8.270 nan 0.000 0.437 58 V N 3.318 123.147 119.914 -0.141 0.000 2.490 58 V HA -0.268 3.855 4.120 0.006 0.000 0.250 58 V C 2.130 178.181 176.094 -0.072 0.000 1.061 58 V CA 2.269 64.516 62.300 -0.089 0.000 1.064 58 V CB -0.272 31.486 31.823 -0.109 0.000 0.670 58 V HN 0.983 nan 8.190 nan 0.000 0.461 59 S N 1.397 117.040 115.700 -0.094 0.000 2.368 59 S HA -0.169 4.304 4.470 0.006 0.000 0.224 59 S C 1.344 175.924 174.600 -0.033 0.000 1.029 59 S CA 1.427 59.589 58.200 -0.064 0.000 0.988 59 S CB -0.242 62.914 63.200 -0.073 0.000 0.838 59 S HN 0.800 nan 8.310 nan 0.000 0.462 60 D N -0.374 120.014 120.400 -0.021 0.000 2.582 60 D HA 0.145 4.788 4.640 0.006 0.000 0.246 60 D C -0.162 176.145 176.300 0.012 0.000 1.334 60 D CA -0.377 53.622 54.000 -0.001 0.000 0.805 60 D CB -1.179 39.625 40.800 0.007 0.000 1.087 60 D HN 0.267 nan 8.370 nan 0.000 0.499 61 N N 0.465 119.172 118.700 0.011 0.000 2.681 61 N HA -0.207 4.536 4.740 0.006 0.000 0.250 61 N C -0.159 175.378 175.510 0.046 0.000 1.133 61 N CA 0.278 53.345 53.050 0.027 0.000 0.732 61 N CB -1.226 37.275 38.487 0.022 0.000 1.107 61 N HN 0.356 nan 8.380 nan 0.000 0.559 62 L N 1.846 123.101 121.223 0.054 0.000 2.540 62 L HA 0.143 4.487 4.340 0.006 0.000 0.276 62 L C -1.838 175.087 176.870 0.092 0.000 1.212 62 L CA -0.418 54.465 54.840 0.071 0.000 0.893 62 L CB 0.303 42.410 42.059 0.081 0.000 1.138 62 L HN -0.101 nan 8.230 nan 0.000 0.491 63 P HA 0.188 nan 4.420 nan 0.000 0.271 63 P C -1.241 176.113 177.300 0.091 0.000 1.220 63 P CA -0.100 63.050 63.100 0.083 0.000 0.768 63 P CB 0.992 32.731 31.700 0.065 0.000 0.848 64 V N 0.282 120.256 119.914 0.100 0.000 3.102 64 V HA 0.967 5.090 4.120 0.006 0.000 0.312 64 V C -0.886 175.244 176.094 0.059 0.000 1.135 64 V CA -1.553 60.793 62.300 0.077 0.000 1.022 64 V CB 1.894 33.764 31.823 0.079 0.000 1.056 64 V HN 0.528 nan 8.190 nan 0.000 0.436 65 A N 2.314 125.155 122.820 0.035 0.000 2.350 65 A HA 0.934 5.257 4.320 0.006 0.000 0.324 65 A C -0.732 176.866 177.584 0.023 0.000 1.118 65 A CA -0.769 51.300 52.037 0.053 0.000 0.783 65 A CB 1.092 20.123 19.000 0.052 0.000 1.236 65 A HN 0.970 nan 8.150 nan 0.000 0.457 66 I N 1.849 122.466 120.570 0.080 0.000 2.420 66 I HA 0.334 4.507 4.170 0.006 0.000 0.282 66 I C -0.094 176.105 176.117 0.137 0.000 1.019 66 I CA -0.305 61.013 61.300 0.030 0.000 1.130 66 I CB 1.655 39.666 38.000 0.018 0.000 1.262 66 I HN 0.667 nan 8.210 nan 0.000 0.454 67 K N 6.132 126.554 120.400 0.036 0.000 2.235 67 K HA 0.451 4.775 4.320 0.006 0.000 0.266 67 K C -0.951 175.639 176.600 -0.017 0.000 0.980 67 K CA -0.525 55.830 56.287 0.114 0.000 0.849 67 K CB 0.903 33.467 32.500 0.107 0.000 1.098 67 K HN 0.576 nan 8.250 nan 0.000 0.445 68 H N 2.754 121.933 119.070 0.181 0.000 2.481 68 H HA 0.346 4.906 4.556 0.006 0.000 0.333 68 H C -0.908 174.494 175.328 0.124 0.000 1.066 68 H CA -0.866 55.278 56.048 0.158 0.000 1.209 68 H CB 1.817 31.677 29.762 0.163 0.000 1.445 68 H HN 0.214 nan 8.280 nan 0.000 0.488 69 V N 3.414 123.455 119.914 0.211 0.000 2.531 69 V HA 0.113 4.236 4.120 0.006 0.000 0.301 69 V C 0.192 176.387 176.094 0.168 0.000 1.034 69 V CA -0.957 61.429 62.300 0.143 0.000 0.865 69 V CB 2.163 34.031 31.823 0.075 0.000 0.995 69 V HN 0.742 nan 8.190 nan 0.000 0.424 70 E N 2.721 122.996 120.200 0.124 0.000 2.360 70 E HA 0.170 4.524 4.350 0.006 0.000 0.269 70 E C 0.461 177.159 176.600 0.163 0.000 1.022 70 E CA -0.238 56.241 56.400 0.131 0.000 0.887 70 E CB 1.362 31.113 29.700 0.085 0.000 0.990 70 E HN 0.514 nan 8.360 nan 0.000 0.426 71 K N 1.905 122.440 120.400 0.226 0.000 2.057 71 K HA -0.152 4.171 4.320 0.006 0.000 0.207 71 K C 0.966 177.743 176.600 0.294 0.000 1.049 71 K CA 1.186 57.681 56.287 0.346 0.000 0.931 71 K CB 0.102 32.833 32.500 0.383 0.000 0.714 71 K HN 0.410 nan 8.250 nan 0.000 0.440 72 D N 0.203 120.717 120.400 0.189 0.000 2.351 72 D HA -0.122 4.522 4.640 0.006 0.000 0.216 72 D C 1.434 177.804 176.300 0.115 0.000 0.968 72 D CA 0.859 54.946 54.000 0.145 0.000 0.899 72 D CB 0.115 40.972 40.800 0.095 0.000 0.907 72 D HN 0.132 nan 8.370 nan 0.000 0.514 73 R N -0.214 120.342 120.500 0.094 0.000 2.334 73 R HA 0.233 4.577 4.340 0.006 0.000 0.212 73 R C 0.543 176.843 176.300 -0.001 0.000 0.897 73 R CA -0.153 55.970 56.100 0.039 0.000 1.056 73 R CB 0.832 31.140 30.300 0.014 0.000 1.046 73 R HN 0.205 nan 8.270 nan 0.000 0.513 74 I N 1.264 121.835 120.570 0.002 0.000 2.379 74 I HA -0.021 4.152 4.170 0.006 0.000 0.290 74 I C 1.541 177.604 176.117 -0.089 0.000 1.063 74 I CA 0.142 61.323 61.300 -0.199 0.000 1.351 74 I CB 1.575 39.246 38.000 -0.548 0.000 1.410 74 I HN -0.030 nan 8.210 nan 0.000 0.505 75 S N 3.761 119.380 115.700 -0.134 0.000 2.441 75 S HA 0.041 4.515 4.470 0.006 0.000 0.224 75 S C 0.459 175.050 174.600 -0.015 0.000 1.043 75 S CA 0.477 58.672 58.200 -0.009 0.000 0.948 75 S CB 0.172 63.354 63.200 -0.029 0.000 0.810 75 S HN 0.623 nan 8.310 nan 0.000 0.504 76 D N 0.535 120.803 120.400 -0.220 0.000 2.344 76 D HA 0.450 5.094 4.640 0.006 0.000 0.239 76 D C -1.469 174.594 176.300 -0.395 0.000 1.064 76 D CA -0.145 53.753 54.000 -0.169 0.000 0.829 76 D CB 0.790 41.502 40.800 -0.147 0.000 1.129 76 D HN 0.325 nan 8.370 nan 0.000 0.506 77 W N 1.282 122.527 121.300 -0.091 0.000 2.666 77 W HA 0.664 5.327 4.660 0.005 0.000 0.334 77 W C 0.636 177.086 176.519 -0.114 0.000 1.051 77 W CA -0.702 56.570 57.345 -0.122 0.000 1.224 77 W CB 2.069 31.476 29.460 -0.089 0.000 1.405 77 W HN 0.366 nan 8.180 nan 0.000 0.513 78 G N -0.083 108.755 108.800 0.064 0.000 3.013 78 G HA2 0.714 4.678 3.960 0.006 0.000 0.278 78 G HA3 0.714 4.678 3.960 0.006 0.000 0.278 78 G C -1.533 173.379 174.900 0.020 0.000 1.353 78 G CA -0.562 44.543 45.100 0.007 0.000 1.043 78 G HN 0.522 nan 8.290 nan 0.000 0.523 79 E N -2.215 117.981 120.200 -0.007 0.000 2.238 79 E HA 0.789 5.142 4.350 0.006 0.000 0.267 79 E C -0.401 176.184 176.600 -0.025 0.000 0.887 79 E CA -0.403 55.996 56.400 -0.002 0.000 0.769 79 E CB 1.141 30.849 29.700 0.012 0.000 1.187 79 E HN 1.894 nan 8.360 nan 0.000 0.416 80 L N 1.796 123.011 121.223 -0.012 0.000 2.334 80 L HA 0.841 5.185 4.340 0.006 0.000 0.277 80 L C -1.064 175.816 176.870 0.016 0.000 1.075 80 L CA -1.487 53.349 54.840 -0.007 0.000 0.804 80 L CB -0.301 41.774 42.059 0.026 0.000 1.174 80 L HN 0.821 nan 8.230 nan 0.000 0.438 85 R N 2.526 123.100 120.500 0.124 0.000 2.242 85 R HA 0.653 4.997 4.340 0.006 0.000 0.334 85 R C -0.061 176.359 176.300 0.199 0.000 1.071 85 R CA -0.295 55.879 56.100 0.123 0.000 0.922 85 R CB -0.172 30.165 30.300 0.062 0.000 1.023 85 R HN 0.820 nan 8.270 nan 0.000 0.458 86 V N 1.906 121.852 119.914 0.053 0.000 3.074 86 V HA 0.695 4.818 4.120 0.006 0.000 0.314 86 V C -2.673 173.176 176.094 -0.409 0.000 1.117 86 V CA -3.243 58.869 62.300 -0.314 0.000 1.014 86 V CB 1.818 33.210 31.823 -0.719 0.000 1.057 86 V HN 0.633 nan 8.190 nan 0.000 0.438 87 P HA 0.146 nan 4.420 nan 0.000 0.267 87 P C 0.602 177.526 177.300 -0.627 0.000 1.200 87 P CA -0.087 62.366 63.100 -1.079 0.000 0.772 87 P CB 0.388 31.429 31.700 -1.098 0.000 0.855 88 M N 3.198 122.501 119.600 -0.495 0.000 2.144 88 M HA -0.228 4.256 4.480 0.006 0.000 0.260 88 M C 1.760 177.890 176.300 -0.283 0.000 1.067 88 M CA 1.821 56.940 55.300 -0.302 0.000 1.095 88 M CB -1.155 31.312 32.600 -0.222 0.000 1.365 88 M HN 0.482 nan 8.290 nan 0.000 0.406 89 E N -0.980 119.031 120.200 -0.316 0.000 2.097 89 E HA -0.197 4.157 4.350 0.006 0.000 0.196 89 E C 1.744 178.181 176.600 -0.272 0.000 1.000 89 E CA 1.905 58.161 56.400 -0.239 0.000 0.804 89 E CB -0.096 29.471 29.700 -0.221 0.000 0.740 89 E HN 0.429 nan 8.360 nan 0.000 0.454 90 V N 0.320 120.003 119.914 -0.385 0.000 2.295 90 V HA -0.242 3.882 4.120 0.006 0.000 0.246 90 V C 2.432 178.319 176.094 -0.346 0.000 1.049 90 V CA 1.446 63.485 62.300 -0.435 0.000 1.024 90 V CB -0.306 31.067 31.823 -0.751 0.000 0.648 90 V HN 0.212 nan 8.190 nan 0.000 0.447 91 V N 0.011 119.738 119.914 -0.313 0.000 2.287 91 V HA -0.295 3.829 4.120 0.006 0.000 0.248 91 V C 2.316 178.303 176.094 -0.179 0.000 1.053 91 V CA 2.231 64.403 62.300 -0.214 0.000 1.027 91 V CB -0.589 31.131 31.823 -0.171 0.000 0.646 91 V HN 0.451 nan 8.190 nan 0.000 0.447 92 L N -0.973 120.142 121.223 -0.179 0.000 2.046 92 L HA -0.177 4.166 4.340 0.006 0.000 0.208 92 L C 2.416 179.119 176.870 -0.277 0.000 1.077 92 L CA 1.447 56.191 54.840 -0.159 0.000 0.747 92 L CB -0.573 41.445 42.059 -0.068 0.000 0.896 92 L HN 0.295 nan 8.230 nan 0.000 0.432 93 L N -0.341 120.678 121.223 -0.340 0.000 2.093 93 L HA -0.194 4.149 4.340 0.006 0.000 0.208 93 L C 2.645 179.362 176.870 -0.255 0.000 1.085 93 L CA 1.294 55.890 54.840 -0.407 0.000 0.755 93 L CB -0.378 41.485 42.059 -0.327 0.000 0.904 93 L HN 0.207 nan 8.230 nan 0.000 0.435 94 K N 0.076 120.365 120.400 -0.185 0.000 2.097 94 K HA -0.164 4.160 4.320 0.006 0.000 0.205 94 K C 2.095 178.629 176.600 -0.109 0.000 1.050 94 K CA 1.148 57.366 56.287 -0.115 0.000 0.938 94 K CB -0.021 32.428 32.500 -0.085 0.000 0.718 94 K HN 0.232 nan 8.250 nan 0.000 0.442 95 K N 0.621 120.943 120.400 -0.130 0.000 2.148 95 K HA -0.089 4.235 4.320 0.006 0.000 0.204 95 K C 1.793 178.318 176.600 -0.125 0.000 1.050 95 K CA 1.332 57.551 56.287 -0.114 0.000 0.942 95 K CB 0.152 32.587 32.500 -0.109 0.000 0.724 95 K HN 0.114 nan 8.250 nan 0.000 0.446 96 V N -1.835 117.990 119.914 -0.149 0.000 3.621 96 V HA 0.078 4.202 4.120 0.006 0.000 0.285 96 V C 1.502 177.635 176.094 0.064 0.000 1.346 96 V CA 0.642 62.901 62.300 -0.067 0.000 1.104 96 V CB 0.400 32.152 31.823 -0.118 0.000 0.913 96 V HN 0.159 nan 8.190 nan 0.000 0.432 97 S N -0.496 115.177 115.700 -0.044 0.000 2.558 97 S HA 0.171 4.644 4.470 0.006 0.000 0.217 97 S C 0.988 175.557 174.600 -0.052 0.000 0.975 97 S CA 0.277 58.441 58.200 -0.060 0.000 0.912 97 S CB -0.370 62.782 63.200 -0.081 0.000 0.776 97 S HN 0.481 nan 8.310 nan 0.000 0.526 98 S N 1.695 117.387 115.700 -0.014 0.000 2.545 98 S HA 0.627 5.101 4.470 0.006 0.000 0.275 98 S C 0.783 175.352 174.600 -0.052 0.000 1.299 98 S CA 0.160 58.336 58.200 -0.039 0.000 1.048 98 S CB 0.501 63.692 63.200 -0.015 0.000 0.938 98 S HN 1.123 nan 8.310 nan 0.000 0.496 99 G N 2.331 111.028 108.800 -0.171 0.000 2.741 99 G HA2 -0.200 3.764 3.960 0.006 0.000 0.222 99 G HA3 -0.200 3.764 3.960 0.006 0.000 0.222 99 G C -0.845 173.832 174.900 -0.372 0.000 1.364 99 G CA -0.762 44.192 45.100 -0.242 0.000 0.866 99 G HN 0.543 nan 8.290 nan 0.000 0.555 100 F N 1.931 121.848 119.950 -0.055 0.000 2.411 100 F HA 0.649 5.180 4.527 0.006 0.000 0.355 100 F C 1.112 176.818 175.800 -0.157 0.000 1.117 100 F CA 0.451 58.403 58.000 -0.079 0.000 1.139 100 F CB 1.851 40.824 39.000 -0.045 0.000 1.120 100 F HN 0.933 nan 8.300 nan 0.000 0.493 101 S N 0.827 116.488 115.700 -0.066 0.000 2.688 101 S HA 0.645 5.119 4.470 0.006 0.000 0.275 101 S C 0.228 174.759 174.600 -0.115 0.000 1.175 101 S CA -0.451 57.619 58.200 -0.216 0.000 0.818 101 S CB 1.242 64.017 63.200 -0.708 0.000 1.157 101 S HN 0.721 nan 8.310 nan 0.000 0.482 102 G N -0.011 108.719 108.800 -0.118 0.000 3.327 102 G HA2 0.454 4.418 3.960 0.006 0.000 0.240 102 G HA3 0.454 4.418 3.960 0.006 0.000 0.240 102 G C -0.267 174.615 174.900 -0.030 0.000 1.222 102 G CA -0.074 44.989 45.100 -0.062 0.000 0.871 102 G HN 0.626 nan 8.290 nan 0.000 0.525 103 V N 0.840 120.739 119.914 -0.025 0.000 2.547 103 V HA 0.351 4.474 4.120 0.006 0.000 0.299 103 V C 0.196 176.313 176.094 0.038 0.000 1.040 103 V CA -1.210 61.141 62.300 0.085 0.000 0.913 103 V CB 1.996 33.914 31.823 0.158 0.000 0.992 103 V HN 0.161 nan 8.190 nan 0.000 0.449 104 I N 4.221 124.846 120.570 0.091 0.000 2.710 104 I HA 0.094 4.267 4.170 0.006 0.000 0.286 104 I C 0.755 176.852 176.117 -0.032 0.000 1.181 104 I CA 0.715 62.037 61.300 0.037 0.000 1.430 104 I CB 0.200 38.245 38.000 0.074 0.000 1.367 104 I HN 0.601 nan 8.210 nan 0.000 0.577 105 R N 6.782 127.261 120.500 -0.035 0.000 2.254 105 R HA 0.350 4.694 4.340 0.006 0.000 0.318 105 R C -1.090 175.184 176.300 -0.044 0.000 1.031 105 R CA -0.957 55.109 56.100 -0.057 0.000 0.905 105 R CB 0.771 31.039 30.300 -0.052 0.000 1.050 105 R HN 0.600 nan 8.270 nan 0.000 0.456 106 L N 5.976 127.162 121.223 -0.061 0.000 2.361 106 L HA 0.125 4.469 4.340 0.006 0.000 0.278 106 L C 0.252 177.125 176.870 0.004 0.000 1.113 106 L CA 0.523 55.348 54.840 -0.026 0.000 0.849 106 L CB 0.855 42.891 42.059 -0.039 0.000 1.155 106 L HN 0.820 nan 8.230 nan 0.000 0.452 107 L N 2.928 124.167 121.223 0.027 0.000 2.357 107 L HA 0.352 4.696 4.340 0.006 0.000 0.211 107 L C 0.109 177.008 176.870 0.049 0.000 1.075 107 L CA 0.239 55.105 54.840 0.042 0.000 0.830 107 L CB 0.020 42.122 42.059 0.071 0.000 0.996 107 L HN 0.668 nan 8.230 nan 0.000 0.467 108 D N -2.027 118.407 120.400 0.056 0.000 2.725 108 D HA 0.309 4.953 4.640 0.006 0.000 0.292 108 D C -2.029 174.302 176.300 0.052 0.000 1.288 108 D CA -0.352 53.628 54.000 -0.034 0.000 0.784 108 D CB 1.574 42.348 40.800 -0.043 0.000 1.308 108 D HN -0.009 nan 8.370 nan 0.000 0.429 109 W N 0.644 121.767 121.300 -0.295 0.000 3.146 109 W HA 0.681 5.345 4.660 0.006 0.000 0.319 109 W C -2.118 174.130 176.519 -0.452 0.000 1.258 109 W CA -1.018 56.227 57.345 -0.168 0.000 1.189 109 W CB 0.159 29.605 29.460 -0.023 0.000 1.412 109 W HN 0.307 nan 8.180 nan 0.000 0.567 110 F N 1.436 121.554 119.950 0.280 0.000 2.581 110 F HA 0.302 4.833 4.527 0.005 0.000 0.311 110 F C 0.049 175.953 175.800 0.173 0.000 1.113 110 F CA -0.922 57.120 58.000 0.071 0.000 0.935 110 F CB 2.533 41.523 39.000 -0.015 0.000 1.232 110 F HN 0.360 nan 8.300 nan 0.000 0.445 111 E N 3.523 123.823 120.200 0.167 0.000 2.249 111 E HA 0.543 4.896 4.350 0.006 0.000 0.280 111 E C -0.740 175.767 176.600 -0.154 0.000 1.016 111 E CA -0.475 55.731 56.400 -0.323 0.000 0.830 111 E CB 1.091 30.597 29.700 -0.324 0.000 1.081 111 E HN 0.644 nan 8.360 nan 0.000 0.395 112 R N 3.361 123.736 120.500 -0.210 0.000 2.902 112 R HA 0.287 4.631 4.340 0.006 0.000 0.258 112 R C -1.827 174.426 176.300 -0.079 0.000 1.071 112 R CA -1.927 54.126 56.100 -0.079 0.000 1.024 112 R CB 0.914 31.204 30.300 -0.017 0.000 1.184 112 R HN 0.374 nan 8.270 nan 0.000 0.492 113 P HA -0.193 nan 4.420 nan 0.000 0.216 113 P C -0.110 177.196 177.300 0.010 0.000 1.157 113 P CA 1.580 64.674 63.100 -0.010 0.000 0.880 113 P CB 0.250 31.951 31.700 0.001 0.000 0.791 114 D N -2.176 118.239 120.400 0.026 0.000 2.503 114 D HA 0.143 4.787 4.640 0.006 0.000 0.218 114 D C 0.284 176.644 176.300 0.100 0.000 1.183 114 D CA 0.363 54.401 54.000 0.064 0.000 0.827 114 D CB 0.595 41.427 40.800 0.054 0.000 1.034 114 D HN 0.228 nan 8.370 nan 0.000 0.510 115 S N -0.922 114.824 115.700 0.077 0.000 2.588 115 S HA 0.613 5.087 4.470 0.006 0.000 0.269 115 S C -1.251 173.379 174.600 0.050 0.000 1.157 115 S CA -0.871 57.414 58.200 0.142 0.000 0.824 115 S CB 1.450 64.749 63.200 0.165 0.000 1.126 115 S HN -0.100 nan 8.310 nan 0.000 0.464 116 F N 0.668 120.705 119.950 0.146 0.000 2.480 116 F HA 0.682 5.212 4.527 0.005 0.000 0.329 116 F C -0.327 175.537 175.800 0.106 0.000 1.091 116 F CA -0.683 57.412 58.000 0.158 0.000 0.972 116 F CB 2.297 41.355 39.000 0.096 0.000 1.150 116 F HN 0.505 nan 8.300 nan 0.000 0.467 117 V N 4.854 124.935 119.914 0.279 0.000 2.417 117 V HA 0.421 4.545 4.120 0.006 0.000 0.291 117 V C -0.682 175.551 176.094 0.231 0.000 1.024 117 V CA -0.729 61.619 62.300 0.081 0.000 0.861 117 V CB 1.406 33.202 31.823 -0.045 0.000 0.985 117 V HN 0.397 nan 8.190 nan 0.000 0.436 118 L N 5.969 127.254 121.223 0.104 0.000 2.296 118 L HA 0.545 4.889 4.340 0.006 0.000 0.286 118 L C -0.243 176.646 176.870 0.031 0.000 1.023 118 L CA -0.186 54.726 54.840 0.121 0.000 0.812 118 L CB 1.580 43.679 42.059 0.068 0.000 1.223 118 L HN 0.397 nan 8.230 nan 0.000 0.421 119 I N 5.141 125.729 120.570 0.029 0.000 2.312 119 I HA 0.411 4.584 4.170 0.006 0.000 0.290 119 I C -0.201 175.903 176.117 -0.022 0.000 1.008 119 I CA -0.366 60.882 61.300 -0.087 0.000 1.226 119 I CB 1.068 38.934 38.000 -0.224 0.000 1.371 119 I HN 0.413 nan 8.210 nan 0.000 0.468 120 L N 5.358 126.569 121.223 -0.020 0.000 2.333 120 L HA 0.435 4.779 4.340 0.006 0.000 0.269 120 L C 0.598 177.478 176.870 0.016 0.000 1.010 120 L CA -0.818 54.024 54.840 0.004 0.000 0.818 120 L CB 1.463 43.529 42.059 0.011 0.000 1.306 120 L HN 0.601 nan 8.230 nan 0.000 0.430 121 E N 1.767 121.980 120.200 0.022 0.000 2.436 121 E HA 0.114 4.468 4.350 0.006 0.000 0.262 121 E C -0.447 176.173 176.600 0.033 0.000 1.063 121 E CA -0.443 55.977 56.400 0.033 0.000 0.944 121 E CB 0.926 30.641 29.700 0.026 0.000 0.950 121 E HN 0.493 nan 8.360 nan 0.000 0.444 122 R N 3.011 123.536 120.500 0.042 0.000 2.507 122 R HA 0.302 4.645 4.340 0.006 0.000 0.298 122 R C -2.622 173.701 176.300 0.039 0.000 1.087 122 R CA -2.083 54.041 56.100 0.040 0.000 0.917 122 R CB 1.203 31.533 30.300 0.049 0.000 1.173 122 R HN 0.443 nan 8.270 nan 0.000 0.472 123 P HA -0.011 nan 4.420 nan 0.000 0.265 123 P C -1.228 176.091 177.300 0.032 0.000 1.187 123 P CA 0.293 63.410 63.100 0.028 0.000 0.766 123 P CB 0.818 32.525 31.700 0.013 0.000 0.820 124 E N 2.834 123.055 120.200 0.036 0.000 2.347 124 E HA 0.433 4.786 4.350 0.006 0.000 0.285 124 E C -2.912 173.712 176.600 0.040 0.000 0.925 124 E CA -2.009 54.415 56.400 0.039 0.000 0.779 124 E CB 0.842 30.567 29.700 0.041 0.000 1.233 124 E HN 0.132 nan 8.360 nan 0.000 0.414 125 P HA 0.453 nan 4.420 nan 0.000 0.281 125 P C -1.148 176.181 177.300 0.048 0.000 1.249 125 P CA -0.674 62.456 63.100 0.049 0.000 0.810 125 P CB 1.350 33.084 31.700 0.056 0.000 1.008 126 V N 1.295 121.237 119.914 0.047 0.000 2.925 126 V HA 0.455 4.578 4.120 0.006 0.000 0.311 126 V C -1.058 175.066 176.094 0.050 0.000 1.104 126 V CA -0.493 61.827 62.300 0.033 0.000 0.954 126 V CB 2.197 34.031 31.823 0.017 0.000 1.022 126 V HN 0.704 nan 8.190 nan 0.000 0.427 127 Q N 2.384 122.212 119.800 0.047 0.000 2.359 127 Q HA 0.454 4.798 4.340 0.006 0.000 0.274 127 Q C -1.444 174.582 176.000 0.044 0.000 1.074 127 Q CA -0.795 55.057 55.803 0.082 0.000 0.810 127 Q CB 2.244 31.085 28.738 0.172 0.000 1.342 127 Q HN 0.974 nan 8.270 nan 0.000 0.427 128 D N 1.699 122.140 120.400 0.067 0.000 2.344 128 D HA -0.023 4.621 4.640 0.006 0.000 0.244 128 D C 0.711 177.075 176.300 0.107 0.000 1.134 128 D CA -0.452 53.578 54.000 0.050 0.000 0.930 128 D CB 0.830 41.659 40.800 0.048 0.000 1.175 128 D HN 0.494 nan 8.370 nan 0.000 0.437 129 L N 1.896 123.153 121.223 0.058 0.000 2.141 129 L HA 0.033 4.376 4.340 0.006 0.000 0.209 129 L C 1.773 178.767 176.870 0.207 0.000 1.094 129 L CA 1.351 56.254 54.840 0.104 0.000 0.763 129 L CB -0.977 41.088 42.059 0.010 0.000 0.908 129 L HN 0.642 nan 8.230 nan 0.000 0.437 130 F N 0.594 120.599 119.950 0.092 0.000 2.043 130 F HA -0.292 4.239 4.527 0.007 0.000 0.297 130 F C 2.199 178.069 175.800 0.117 0.000 1.121 130 F CA 2.262 60.321 58.000 0.099 0.000 1.199 130 F CB -0.311 38.726 39.000 0.062 0.000 0.968 130 F HN 0.189 nan 8.300 nan 0.000 0.478 131 D N -0.354 120.226 120.400 0.300 0.000 2.178 131 D HA -0.200 4.444 4.640 0.006 0.000 0.201 131 D C 2.060 178.432 176.300 0.121 0.000 0.980 131 D CA 1.150 55.272 54.000 0.203 0.000 0.842 131 D CB -0.677 40.256 40.800 0.221 0.000 0.948 131 D HN 0.350 nan 8.370 nan 0.000 0.472 132 F N 1.180 121.151 119.950 0.034 0.000 2.102 132 F HA -0.125 4.405 4.527 0.006 0.000 0.298 132 F C 2.162 177.963 175.800 0.003 0.000 1.105 132 F CA 1.165 59.193 58.000 0.045 0.000 1.239 132 F CB -0.166 38.895 39.000 0.101 0.000 0.991 132 F HN -0.147 nan 8.300 nan 0.000 0.474 133 I N -0.647 119.976 120.570 0.089 0.000 2.315 133 I HA -0.275 3.899 4.170 0.006 0.000 0.248 133 I C 2.205 178.209 176.117 -0.188 0.000 1.117 133 I CA 1.515 62.778 61.300 -0.063 0.000 1.404 133 I CB -0.770 37.206 38.000 -0.040 0.000 1.071 133 I HN 0.109 nan 8.210 nan 0.000 0.419 134 T N 0.337 114.738 114.554 -0.255 0.000 2.684 134 T HA -0.207 4.146 4.350 0.006 0.000 0.267 134 T C 1.732 176.350 174.700 -0.135 0.000 1.036 134 T CA 1.621 63.591 62.100 -0.218 0.000 1.148 134 T CB -0.260 68.496 68.868 -0.188 0.000 0.863 134 T HN 0.453 nan 8.240 nan 0.000 0.436 135 E N 0.457 120.576 120.200 -0.134 0.000 2.112 135 E HA 0.026 4.379 4.350 0.006 0.000 0.190 135 E C 2.451 178.941 176.600 -0.182 0.000 0.979 135 E CA 0.584 56.907 56.400 -0.128 0.000 0.814 135 E CB -0.005 29.631 29.700 -0.106 0.000 0.762 135 E HN 0.362 nan 8.360 nan 0.000 0.460 136 R N 0.254 120.582 120.500 -0.286 0.000 2.254 136 R HA 0.130 4.473 4.340 0.006 0.000 0.195 136 R C 0.944 177.135 176.300 -0.183 0.000 0.957 136 R CA 0.398 56.323 56.100 -0.292 0.000 1.024 136 R CB 0.528 30.498 30.300 -0.549 0.000 0.952 136 R HN 0.140 nan 8.270 nan 0.000 0.484 137 G N 0.985 109.692 108.800 -0.155 0.000 2.645 137 G HA2 -0.293 3.671 3.960 0.006 0.000 0.239 137 G HA3 -0.293 3.671 3.960 0.006 0.000 0.239 137 G C -0.320 174.521 174.900 -0.100 0.000 1.331 137 G CA -0.507 44.526 45.100 -0.111 0.000 0.890 137 G HN 0.438 nan 8.290 nan 0.000 0.572 138 A N -0.431 122.337 122.820 -0.086 0.000 2.567 138 A HA 0.459 4.783 4.320 0.006 0.000 0.240 138 A C 0.970 178.512 177.584 -0.071 0.000 1.053 138 A CA 0.678 52.664 52.037 -0.085 0.000 0.755 138 A CB -0.283 18.659 19.000 -0.097 0.000 0.978 138 A HN 1.265 nan 8.150 nan 0.000 0.507 139 L N 2.951 124.141 121.223 -0.055 0.000 2.371 139 L HA 0.165 4.509 4.340 0.006 0.000 0.272 139 L C 0.850 177.681 176.870 -0.064 0.000 1.124 139 L CA -0.410 54.397 54.840 -0.053 0.000 0.816 139 L CB 0.562 42.602 42.059 -0.031 0.000 1.129 139 L HN 0.781 nan 8.230 nan 0.000 0.448 140 Q N 1.752 121.509 119.800 -0.072 0.000 2.326 140 Q HA -0.105 4.239 4.340 0.006 0.000 0.314 140 Q C 0.738 176.711 176.000 -0.046 0.000 1.091 140 Q CA 0.339 56.113 55.803 -0.047 0.000 0.974 140 Q CB 0.736 29.466 28.738 -0.014 0.000 1.220 140 Q HN 0.555 nan 8.270 nan 0.000 0.398 141 E N 1.736 121.960 120.200 0.040 0.000 2.153 141 E HA -0.250 4.103 4.350 0.006 0.000 0.194 141 E C 1.609 178.242 176.600 0.054 0.000 0.988 141 E CA 0.969 57.478 56.400 0.182 0.000 0.811 141 E CB 0.131 30.028 29.700 0.329 0.000 0.746 141 E HN 0.632 nan 8.360 nan 0.000 0.466 142 E N 0.588 120.755 120.200 -0.054 0.000 2.085 142 E HA -0.230 4.124 4.350 0.006 0.000 0.194 142 E C 2.074 178.541 176.600 -0.221 0.000 0.994 142 E CA 0.791 57.119 56.400 -0.120 0.000 0.801 142 E CB 0.054 29.753 29.700 -0.002 0.000 0.743 142 E HN 0.117 nan 8.360 nan 0.000 0.453 143 L N 0.692 121.671 121.223 -0.407 0.000 2.044 143 L HA 0.013 4.357 4.340 0.006 0.000 0.205 143 L C 2.282 178.857 176.870 -0.491 0.000 1.075 143 L CA 2.137 56.557 54.840 -0.700 0.000 0.747 143 L CB -0.851 40.615 42.059 -0.987 0.000 0.903 143 L HN 0.151 nan 8.230 nan 0.000 0.435 144 A N -0.224 122.482 122.820 -0.189 0.000 1.940 144 A HA -0.264 4.059 4.320 0.006 0.000 0.219 144 A C 2.538 180.295 177.584 0.288 0.000 1.176 144 A CA 1.864 53.955 52.037 0.090 0.000 0.631 144 A CB -0.702 18.404 19.000 0.176 0.000 0.814 144 A HN 0.532 nan 8.150 nan 0.000 0.446 145 R N -0.412 120.159 120.500 0.119 0.000 2.083 145 R HA -0.143 4.201 4.340 0.006 0.000 0.237 145 R C 2.481 178.852 176.300 0.118 0.000 1.137 145 R CA 1.986 58.030 56.100 -0.094 0.000 0.951 145 R CB -0.438 29.502 30.300 -0.601 0.000 0.851 145 R HN 0.490 nan 8.270 nan 0.000 0.434 146 S N -0.366 115.353 115.700 0.032 0.000 2.356 146 S HA -0.118 4.356 4.470 0.006 0.000 0.223 146 S C 1.816 176.634 174.600 0.364 0.000 1.032 146 S CA 1.084 59.359 58.200 0.125 0.000 1.005 146 S CB -0.322 62.887 63.200 0.015 0.000 0.867 146 S HN 0.376 nan 8.310 nan 0.000 0.449 147 F N 0.937 120.959 119.950 0.120 0.000 2.102 147 F HA 0.056 4.587 4.527 0.006 0.000 0.298 147 F C 2.122 178.050 175.800 0.214 0.000 1.105 147 F CA 0.387 58.459 58.000 0.119 0.000 1.239 147 F CB -1.578 37.465 39.000 0.072 0.000 0.991 147 F HN 0.303 nan 8.300 nan 0.000 0.474 148 F N -0.374 119.781 119.950 0.343 0.000 2.134 148 F HA -0.224 4.307 4.527 0.006 0.000 0.299 148 F C 2.511 178.455 175.800 0.239 0.000 1.097 148 F CA 1.413 59.573 58.000 0.266 0.000 1.264 148 F CB -0.772 38.426 39.000 0.330 0.000 1.001 148 F HN 0.102 nan 8.300 nan 0.000 0.479 149 W N 1.493 122.874 121.300 0.135 0.000 2.317 149 W HA -0.296 4.367 4.660 0.006 0.000 0.318 149 W C 2.124 178.624 176.519 -0.033 0.000 1.227 149 W CA 2.409 59.760 57.345 0.010 0.000 1.269 149 W CB -0.737 28.748 29.460 0.041 0.000 1.155 149 W HN 0.199 nan 8.180 nan 0.000 0.484 150 Q N -0.311 119.614 119.800 0.209 0.000 2.124 150 Q HA -0.194 4.149 4.340 0.006 0.000 0.202 150 Q C 2.134 178.082 176.000 -0.086 0.000 0.977 150 Q CA 1.930 57.770 55.803 0.061 0.000 0.850 150 Q CB -0.527 28.276 28.738 0.107 0.000 0.901 150 Q HN 0.170 nan 8.270 nan 0.000 0.429 151 V N 1.158 121.011 119.914 -0.103 0.000 2.358 151 V HA -0.255 3.869 4.120 0.006 0.000 0.246 151 V C 2.215 178.163 176.094 -0.244 0.000 1.047 151 V CA 1.432 63.634 62.300 -0.164 0.000 1.035 151 V CB -0.521 31.231 31.823 -0.118 0.000 0.658 151 V HN 0.323 nan 8.190 nan 0.000 0.452 152 L N -0.356 120.642 121.223 -0.376 0.000 2.012 152 L HA -0.192 4.152 4.340 0.006 0.000 0.210 152 L C 2.768 179.459 176.870 -0.298 0.000 1.073 152 L CA 1.608 56.242 54.840 -0.344 0.000 0.748 152 L CB -0.720 41.032 42.059 -0.511 0.000 0.891 152 L HN 0.319 nan 8.230 nan 0.000 0.431 153 E N 0.086 120.066 120.200 -0.366 0.000 2.110 153 E HA -0.213 4.141 4.350 0.006 0.000 0.193 153 E C 2.274 178.779 176.600 -0.158 0.000 0.988 153 E CA 1.408 57.646 56.400 -0.269 0.000 0.804 153 E CB -0.198 29.363 29.700 -0.231 0.000 0.745 153 E HN 0.518 nan 8.360 nan 0.000 0.458 154 A N 0.932 123.669 122.820 -0.139 0.000 1.898 154 A HA -0.097 4.226 4.320 0.006 0.000 0.216 154 A C 2.585 180.124 177.584 -0.074 0.000 1.181 154 A CA 1.170 53.165 52.037 -0.070 0.000 0.620 154 A CB -0.487 18.470 19.000 -0.071 0.000 0.819 154 A HN 0.127 nan 8.150 nan 0.000 0.442 155 V N -0.098 119.697 119.914 -0.199 0.000 2.427 155 V HA -0.220 3.904 4.120 0.006 0.000 0.248 155 V C 2.570 178.272 176.094 -0.654 0.000 1.051 155 V CA 2.013 64.089 62.300 -0.373 0.000 1.048 155 V CB -0.826 30.816 31.823 -0.302 0.000 0.666 155 V HN 0.498 nan 8.190 nan 0.000 0.456 156 R N -0.565 119.607 120.500 -0.547 0.000 2.091 156 R HA -0.219 4.125 4.340 0.006 0.000 0.238 156 R C 2.356 178.515 176.300 -0.235 0.000 1.136 156 R CA 2.039 57.842 56.100 -0.495 0.000 0.959 156 R CB -0.531 29.575 30.300 -0.323 0.000 0.856 156 R HN 0.681 nan 8.270 nan 0.000 0.437 157 H N 0.106 119.056 119.070 -0.200 0.000 2.290 157 H HA -0.153 4.407 4.556 0.006 0.000 0.298 157 H C 2.022 177.317 175.328 -0.055 0.000 1.087 157 H CA 2.170 58.158 56.048 -0.099 0.000 1.291 157 H CB -0.367 29.356 29.762 -0.066 0.000 1.369 157 H HN 0.175 nan 8.280 nan 0.000 0.492 158 C N 0.431 119.690 119.300 -0.067 0.000 2.393 158 C HA -0.194 4.270 4.460 0.006 0.000 0.276 158 C C 2.590 177.603 174.990 0.037 0.000 1.215 158 C CA 1.523 60.545 59.018 0.006 0.000 1.743 158 C CB -1.327 26.530 27.740 0.194 0.000 2.044 158 C HN 0.726 nan 8.230 nan 0.000 0.464 159 H N -0.169 118.815 119.070 -0.143 0.000 2.353 159 H HA -0.155 4.405 4.556 0.006 0.000 0.300 159 H C 2.348 177.592 175.328 -0.140 0.000 1.090 159 H CA 1.198 57.159 56.048 -0.145 0.000 1.327 159 H CB -0.343 29.276 29.762 -0.237 0.000 1.383 159 H HN 0.564 nan 8.280 nan 0.000 0.508 160 N N 1.066 119.741 118.700 -0.042 0.000 2.192 160 N HA -0.149 4.595 4.740 0.006 0.000 0.188 160 N C 1.199 176.643 175.510 -0.110 0.000 1.013 160 N CA 1.177 54.177 53.050 -0.083 0.000 0.863 160 N CB -0.073 38.352 38.487 -0.105 0.000 0.990 160 N HN 0.289 nan 8.380 nan 0.000 0.430 161 C N -0.007 119.192 119.300 -0.169 0.000 2.626 161 C HA 0.318 4.782 4.460 0.006 0.000 0.266 161 C C 1.412 176.351 174.990 -0.087 0.000 1.317 161 C CA 0.250 59.172 59.018 -0.162 0.000 1.716 161 C CB -0.877 26.702 27.740 -0.269 0.000 1.819 161 C HN 0.646 nan 8.230 nan 0.000 0.578 162 G N 0.756 109.527 108.800 -0.049 0.000 2.149 162 G HA2 -0.183 3.781 3.960 0.006 0.000 0.235 162 G HA3 -0.183 3.781 3.960 0.006 0.000 0.235 162 G C -0.168 174.731 174.900 -0.002 0.000 1.018 162 G CA 0.284 45.368 45.100 -0.026 0.000 0.728 162 G HN 0.410 nan 8.290 nan 0.000 0.508 163 V N 0.489 120.421 119.914 0.030 0.000 2.448 163 V HA 0.708 4.831 4.120 0.006 0.000 0.295 163 V C 0.086 176.276 176.094 0.159 0.000 1.025 163 V CA -0.964 61.390 62.300 0.091 0.000 0.859 163 V CB 1.801 33.697 31.823 0.120 0.000 0.988 163 V HN 0.391 nan 8.190 nan 0.000 0.431 164 L N 4.218 125.506 121.223 0.108 0.000 2.280 164 L HA 0.462 4.805 4.340 0.006 0.000 0.287 164 L C 1.239 178.166 176.870 0.096 0.000 1.023 164 L CA 0.166 55.063 54.840 0.095 0.000 0.819 164 L CB 0.853 42.891 42.059 -0.035 0.000 1.212 164 L HN 0.736 nan 8.230 nan 0.000 0.420 165 H N 5.077 124.154 119.070 0.011 0.000 2.326 165 H HA -0.032 4.528 4.556 0.007 0.000 0.301 165 H C 0.620 175.834 175.328 -0.190 0.000 1.081 165 H CA 1.915 57.845 56.048 -0.196 0.000 1.334 165 H CB 0.506 30.042 29.762 -0.378 0.000 1.385 165 H HN 0.746 nan 8.280 nan 0.000 0.504 166 R N -0.377 120.159 120.500 0.059 0.000 3.994 166 R HA -0.185 4.159 4.340 0.006 0.000 0.403 166 R C -0.573 175.746 176.300 0.033 0.000 1.126 166 R CA 1.125 57.238 56.100 0.022 0.000 1.143 166 R CB -1.638 28.610 30.300 -0.086 0.000 1.695 166 R HN 0.339 nan 8.270 nan 0.000 0.555 167 D N 0.272 120.772 120.400 0.167 0.000 3.100 167 D HA 0.260 4.904 4.640 0.006 0.000 0.350 167 D C -0.472 175.813 176.300 -0.026 0.000 1.310 167 D CA -0.296 53.727 54.000 0.039 0.000 0.741 167 D CB 0.265 41.001 40.800 -0.108 0.000 1.248 167 D HN 0.150 nan 8.370 nan 0.000 0.527 168 I N 2.246 122.745 120.570 -0.119 0.000 2.505 168 I HA 0.149 4.322 4.170 0.006 0.000 0.287 168 I C 0.495 176.377 176.117 -0.392 0.000 1.104 168 I CA 0.503 61.628 61.300 -0.292 0.000 1.387 168 I CB 0.166 38.070 38.000 -0.160 0.000 1.404 168 I HN 0.079 nan 8.210 nan 0.000 0.528 169 K N 3.249 123.375 120.400 -0.456 0.000 2.607 169 K HA 0.258 4.582 4.320 0.006 0.000 0.287 169 K C -0.232 176.243 176.600 -0.208 0.000 0.996 169 K CA -0.845 55.048 56.287 -0.658 0.000 0.876 169 K CB 0.940 32.754 32.500 -1.144 0.000 1.496 169 K HN 0.331 nan 8.250 nan 0.000 0.415 170 D N 0.988 121.394 120.400 0.011 0.000 2.190 170 D HA -0.239 4.405 4.640 0.006 0.000 0.200 170 D C 0.902 177.252 176.300 0.085 0.000 0.992 170 D CA 1.630 55.695 54.000 0.108 0.000 0.854 170 D CB -0.179 40.758 40.800 0.229 0.000 0.936 170 D HN 0.700 nan 8.370 nan 0.000 0.462 171 E N -0.182 120.055 120.200 0.062 0.000 2.204 171 E HA -0.089 4.265 4.350 0.006 0.000 0.195 171 E C 0.732 177.269 176.600 -0.106 0.000 0.990 171 E CA 0.720 57.114 56.400 -0.010 0.000 0.821 171 E CB -0.172 29.464 29.700 -0.106 0.000 0.750 171 E HN 0.295 nan 8.360 nan 0.000 0.477 172 N N 0.438 119.051 118.700 -0.146 0.000 2.295 172 N HA 0.186 4.930 4.740 0.006 0.000 0.221 172 N C -0.584 174.829 175.510 -0.161 0.000 1.129 172 N CA 0.296 53.244 53.050 -0.170 0.000 0.836 172 N CB 0.602 38.981 38.487 -0.179 0.000 1.040 172 N HN 0.100 nan 8.380 nan 0.000 0.494 173 I N 1.115 121.609 120.570 -0.127 0.000 2.447 173 I HA 0.297 4.471 4.170 0.006 0.000 0.287 173 I C -0.557 175.483 176.117 -0.127 0.000 1.023 173 I CA -0.573 60.644 61.300 -0.138 0.000 1.083 173 I CB 2.018 39.928 38.000 -0.150 0.000 1.245 173 I HN -0.303 nan 8.210 nan 0.000 0.434 174 L N 6.779 127.926 121.223 -0.128 0.000 2.309 174 L HA 0.583 4.927 4.340 0.006 0.000 0.282 174 L C -0.460 176.301 176.870 -0.182 0.000 1.036 174 L CA -0.705 54.064 54.840 -0.117 0.000 0.806 174 L CB 1.659 43.675 42.059 -0.071 0.000 1.220 174 L HN 0.455 nan 8.230 nan 0.000 0.429 175 I N 2.053 122.500 120.570 -0.204 0.000 2.339 175 I HA 0.162 4.336 4.170 0.006 0.000 0.290 175 I C -0.105 175.939 176.117 -0.122 0.000 0.994 175 I CA -0.444 60.693 61.300 -0.273 0.000 1.191 175 I CB 1.494 39.236 38.000 -0.431 0.000 1.343 175 I HN 0.511 nan 8.210 nan 0.000 0.458 176 D N 7.084 127.432 120.400 -0.086 0.000 2.352 176 D HA 0.129 4.772 4.640 0.006 0.000 0.245 176 D C 0.782 177.093 176.300 0.019 0.000 1.224 176 D CA 0.076 54.067 54.000 -0.015 0.000 0.879 176 D CB 1.158 41.958 40.800 0.000 0.000 1.057 176 D HN 0.507 nan 8.370 nan 0.000 0.491 177 L N 3.571 124.827 121.223 0.056 0.000 2.291 177 L HA -0.076 4.268 4.340 0.006 0.000 0.214 177 L C 1.713 178.703 176.870 0.199 0.000 1.120 177 L CA 0.321 55.230 54.840 0.115 0.000 0.799 177 L CB -0.128 42.012 42.059 0.135 0.000 0.925 177 L HN 0.303 nan 8.230 nan 0.000 0.446 178 N N 0.141 118.946 118.700 0.175 0.000 2.305 178 N HA -0.015 4.729 4.740 0.006 0.000 0.179 178 N C 1.721 177.404 175.510 0.288 0.000 1.019 178 N CA 0.918 54.118 53.050 0.250 0.000 0.869 178 N CB 0.089 38.634 38.487 0.096 0.000 1.000 178 N HN 0.194 nan 8.380 nan 0.000 0.431 179 R N -0.188 120.397 120.500 0.142 0.000 2.276 179 R HA 0.192 4.536 4.340 0.006 0.000 0.196 179 R C 0.638 176.979 176.300 0.069 0.000 0.961 179 R CA 0.504 56.662 56.100 0.097 0.000 1.024 179 R CB 0.233 30.567 30.300 0.056 0.000 0.940 179 R HN 0.178 nan 8.270 nan 0.000 0.480 180 G N 2.064 110.904 108.800 0.066 0.000 2.225 180 G HA2 -0.311 3.653 3.960 0.006 0.000 0.267 180 G HA3 -0.311 3.653 3.960 0.006 0.000 0.267 180 G C -0.351 174.578 174.900 0.048 0.000 1.024 180 G CA 0.314 45.452 45.100 0.064 0.000 0.784 180 G HN 0.393 nan 8.290 nan 0.000 0.507 181 E N -0.877 119.325 120.200 0.003 0.000 2.191 181 E HA 0.615 4.969 4.350 0.006 0.000 0.278 181 E C -0.184 176.356 176.600 -0.101 0.000 0.972 181 E CA -0.955 55.431 56.400 -0.023 0.000 0.804 181 E CB 1.323 31.022 29.700 -0.002 0.000 1.110 181 E HN 0.104 nan 8.360 nan 0.000 0.394 182 L N 3.160 124.304 121.223 -0.132 0.000 2.325 182 L HA 0.358 4.702 4.340 0.006 0.000 0.279 182 L C -0.245 176.555 176.870 -0.117 0.000 1.054 182 L CA -0.196 54.525 54.840 -0.200 0.000 0.804 182 L CB 0.823 42.718 42.059 -0.275 0.000 1.200 182 L HN 0.284 nan 8.230 nan 0.000 0.436 183 K N 3.100 123.433 120.400 -0.113 0.000 2.471 183 K HA 0.422 4.746 4.320 0.006 0.000 0.252 183 K C -1.375 175.189 176.600 -0.060 0.000 0.938 183 K CA -0.952 55.300 56.287 -0.058 0.000 0.796 183 K CB 2.441 34.923 32.500 -0.030 0.000 1.161 183 K HN 0.276 nan 8.250 nan 0.000 0.425 184 L N 5.487 126.695 121.223 -0.026 0.000 2.319 184 L HA 0.388 4.732 4.340 0.006 0.000 0.280 184 L C -0.146 176.783 176.870 0.098 0.000 1.099 184 L CA -0.064 54.746 54.840 -0.050 0.000 0.828 184 L CB 0.061 42.067 42.059 -0.088 0.000 1.150 184 L HN 0.593 nan 8.230 nan 0.000 0.442 185 I N 0.361 120.947 120.570 0.026 0.000 3.237 185 I HA 0.613 4.787 4.170 0.006 0.000 0.308 185 I C -0.438 175.729 176.117 0.084 0.000 1.093 185 I CA -1.022 60.337 61.300 0.099 0.000 1.001 185 I CB 1.480 39.472 38.000 -0.014 0.000 1.245 185 I HN 0.527 nan 8.210 nan 0.000 0.485 186 D N 1.183 121.617 120.400 0.057 0.000 3.133 186 D HA -0.229 4.415 4.640 0.006 0.000 0.239 186 D C -0.314 175.819 176.300 -0.278 0.000 1.136 186 D CA 0.696 54.656 54.000 -0.067 0.000 0.898 186 D CB -0.875 39.811 40.800 -0.189 0.000 0.959 186 D HN 0.586 nan 8.370 nan 0.000 0.415 187 F N -0.251 119.544 119.950 -0.258 0.000 2.769 187 F HA 0.242 4.772 4.527 0.005 0.000 0.304 187 F C 2.417 178.015 175.800 -0.335 0.000 1.158 187 F CA 0.382 58.141 58.000 -0.401 0.000 1.398 187 F CB 0.416 39.280 39.000 -0.226 0.000 1.094 187 F HN 0.381 nan 8.300 nan 0.000 0.553 188 G N -1.001 107.705 108.800 -0.156 0.000 2.679 188 G HA2 -0.135 3.829 3.960 0.006 0.000 0.212 188 G HA3 -0.135 3.829 3.960 0.006 0.000 0.212 188 G C 1.417 176.193 174.900 -0.208 0.000 1.137 188 G CA 0.598 45.606 45.100 -0.154 0.000 0.787 188 G HN 0.309 nan 8.290 nan 0.000 0.534 189 S N -0.348 115.182 115.700 -0.283 0.000 2.559 189 S HA 0.346 4.819 4.470 0.006 0.000 0.226 189 S C 1.310 175.740 174.600 -0.282 0.000 1.000 189 S CA -0.119 57.898 58.200 -0.306 0.000 0.948 189 S CB 0.811 63.783 63.200 -0.379 0.000 0.870 189 S HN 0.498 nan 8.310 nan 0.000 0.497 190 G N 1.172 109.818 108.800 -0.257 0.000 2.580 190 G HA2 0.696 4.660 3.960 0.006 0.000 0.278 190 G HA3 0.696 4.660 3.960 0.006 0.000 0.278 190 G C -0.471 174.372 174.900 -0.096 0.000 1.212 190 G CA -0.060 44.932 45.100 -0.181 0.000 0.939 190 G HN 0.458 nan 8.290 nan 0.000 0.513 191 A N -0.851 121.945 122.820 -0.039 0.000 2.569 191 A HA 0.683 5.007 4.320 0.006 0.000 0.290 191 A C -0.424 177.194 177.584 0.057 0.000 1.136 191 A CA -0.785 51.267 52.037 0.025 0.000 0.710 191 A CB 0.851 19.921 19.000 0.117 0.000 1.303 191 A HN 0.704 nan 8.150 nan 0.000 0.413 192 L N 0.925 122.186 121.223 0.064 0.000 2.490 192 L HA 0.118 4.462 4.340 0.006 0.000 0.274 192 L C 0.067 177.008 176.870 0.118 0.000 1.201 192 L CA -0.270 54.603 54.840 0.055 0.000 0.869 192 L CB 0.222 42.294 42.059 0.021 0.000 1.123 192 L HN 0.670 nan 8.230 nan 0.000 0.484 193 L N 5.599 126.866 121.223 0.074 0.000 2.410 193 L HA 0.235 4.579 4.340 0.006 0.000 0.273 193 L C 0.092 176.993 176.870 0.052 0.000 1.152 193 L CA 0.469 55.359 54.840 0.083 0.000 0.855 193 L CB 0.198 42.238 42.059 -0.031 0.000 1.129 193 L HN 0.641 nan 8.230 nan 0.000 0.463 194 K N 2.131 122.566 120.400 0.058 0.000 2.466 194 K HA 0.482 4.805 4.320 0.006 0.000 0.260 194 K C -0.773 175.812 176.600 -0.025 0.000 1.011 194 K CA -0.871 55.385 56.287 -0.052 0.000 0.871 194 K CB 1.393 33.776 32.500 -0.196 0.000 1.404 194 K HN 0.372 nan 8.250 nan 0.000 0.450 195 D N 0.902 121.285 120.400 -0.029 0.000 2.379 195 D HA 0.005 4.649 4.640 0.006 0.000 0.208 195 D C 0.164 176.515 176.300 0.085 0.000 1.065 195 D CA 0.521 54.548 54.000 0.045 0.000 0.848 195 D CB 0.627 41.444 40.800 0.029 0.000 0.949 195 D HN 0.720 nan 8.370 nan 0.000 0.509 196 T N -1.610 112.903 114.554 -0.069 0.000 2.862 196 T HA 0.353 4.707 4.350 0.006 0.000 0.276 196 T C 0.529 174.969 174.700 -0.433 0.000 0.974 196 T CA -0.770 61.251 62.100 -0.133 0.000 0.966 196 T CB 2.143 70.909 68.868 -0.169 0.000 1.072 196 T HN -0.197 nan 8.240 nan 0.000 0.538 197 V N 1.164 120.771 119.914 -0.512 0.000 2.715 197 V HA 0.276 4.399 4.120 0.006 0.000 0.299 197 V C -1.127 174.598 176.094 -0.617 0.000 1.054 197 V CA -0.482 61.382 62.300 -0.726 0.000 1.077 197 V CB -0.292 31.275 31.823 -0.428 0.000 0.972 197 V HN 0.760 nan 8.190 nan 0.000 0.484 198 Y N 3.657 123.583 120.300 -0.624 0.000 2.323 198 Y HA 0.393 4.946 4.550 0.005 0.000 0.331 198 Y C 1.360 177.016 175.900 -0.405 0.000 1.092 198 Y CA 0.105 57.849 58.100 -0.593 0.000 1.150 198 Y CB 1.846 39.658 38.460 -1.079 0.000 1.200 198 Y HN 0.745 nan 8.280 nan 0.000 0.472 199 T N -3.094 111.481 114.554 0.035 0.000 3.040 199 T HA 0.118 4.472 4.350 0.006 0.000 0.266 199 T C -0.334 174.600 174.700 0.391 0.000 1.005 199 T CA -0.373 61.863 62.100 0.227 0.000 0.906 199 T CB -0.181 68.770 68.868 0.138 0.000 1.082 199 T HN 0.633 nan 8.240 nan 0.000 0.531 200 D N 0.441 121.024 120.400 0.306 0.000 2.342 200 D HA 0.551 5.195 4.640 0.006 0.000 0.243 200 D C -1.296 175.101 176.300 0.162 0.000 1.019 200 D CA -0.893 53.261 54.000 0.256 0.000 0.864 200 D CB 2.325 43.217 40.800 0.154 0.000 1.315 200 D HN 0.167 nan 8.370 nan 0.000 0.468 201 F N 0.092 119.859 119.950 -0.306 0.000 2.639 201 F HA 0.217 4.747 4.527 0.005 0.000 0.326 201 F C -1.455 174.113 175.800 -0.387 0.000 1.150 201 F CA -0.469 57.175 58.000 -0.593 0.000 1.057 201 F CB 1.964 40.037 39.000 -1.546 0.000 1.300 201 F HN 0.240 nan 8.300 nan 0.000 0.486 202 D N 3.121 122.987 120.400 -0.890 0.000 2.650 202 D HA 0.328 4.971 4.640 0.006 0.000 0.265 202 D C 0.820 176.584 176.300 -0.894 0.000 1.339 202 D CA 0.216 53.809 54.000 -0.679 0.000 0.816 202 D CB 1.027 41.627 40.800 -0.333 0.000 1.091 202 D HN 0.855 nan 8.370 nan 0.000 0.483 203 G N 0.113 107.838 108.800 -1.792 0.000 2.489 203 G HA2 0.342 4.306 3.960 0.006 0.000 0.271 203 G HA3 0.342 4.306 3.960 0.006 0.000 0.271 203 G C 0.244 174.843 174.900 -0.501 0.000 1.427 203 G CA -0.158 44.291 45.100 -1.084 0.000 1.057 203 G HN 0.289 nan 8.290 nan 0.000 0.532 204 T N 0.029 114.551 114.554 -0.053 0.000 2.749 204 T HA 0.235 4.589 4.350 0.006 0.000 0.295 204 T C 1.462 176.374 174.700 0.355 0.000 0.936 204 T CA -0.326 61.856 62.100 0.137 0.000 1.060 204 T CB 1.782 70.719 68.868 0.116 0.000 0.904 204 T HN 0.509 nan 8.240 nan 0.000 0.500 205 R N 2.539 123.230 120.500 0.319 0.000 2.081 205 R HA -0.096 4.247 4.340 0.006 0.000 0.235 205 R C 2.264 178.736 176.300 0.286 0.000 1.131 205 R CA 1.580 57.887 56.100 0.346 0.000 0.960 205 R CB -0.427 30.046 30.300 0.288 0.000 0.856 205 R HN 0.646 nan 8.270 nan 0.000 0.436 206 V N -2.092 117.983 119.914 0.269 0.000 2.913 206 V HA -0.149 3.974 4.120 0.006 0.000 0.260 206 V C 1.060 177.274 176.094 0.200 0.000 1.098 206 V CA 1.310 63.737 62.300 0.212 0.000 1.121 206 V CB -0.768 31.129 31.823 0.123 0.000 0.714 206 V HN 0.275 nan 8.190 nan 0.000 0.487 207 Y N 1.532 121.960 120.300 0.214 0.000 2.458 207 Y HA 0.377 4.930 4.550 0.006 0.000 0.256 207 Y C 1.608 177.677 175.900 0.281 0.000 1.159 207 Y CA 0.191 58.439 58.100 0.247 0.000 1.261 207 Y CB 0.323 38.886 38.460 0.172 0.000 1.119 207 Y HN 0.417 nan 8.280 nan 0.000 0.524 208 S N 1.395 117.249 115.700 0.257 0.000 2.616 208 S HA 0.474 4.947 4.470 0.006 0.000 0.277 208 S C -2.725 171.688 174.600 -0.312 0.000 1.234 208 S CA -1.615 56.492 58.200 -0.154 0.000 1.028 208 S CB 1.712 64.643 63.200 -0.448 0.000 0.988 208 S HN -0.089 nan 8.310 nan 0.000 0.522 209 P HA 0.358 nan 4.420 nan 0.000 0.280 209 P C -2.155 174.694 177.300 -0.752 0.000 1.272 209 P CA -1.982 60.387 63.100 -1.219 0.000 0.819 209 P CB 0.334 31.576 31.700 -0.763 0.000 1.122 210 P HA -0.157 nan 4.420 nan 0.000 0.218 210 P C 1.324 178.443 177.300 -0.302 0.000 1.149 210 P CA 1.533 64.331 63.100 -0.503 0.000 0.817 210 P CB -0.120 31.293 31.700 -0.479 0.000 0.785 211 E N -0.339 119.759 120.200 -0.171 0.000 2.204 211 E HA -0.198 4.156 4.350 0.006 0.000 0.195 211 E C 2.093 178.761 176.600 0.112 0.000 0.990 211 E CA 0.877 57.318 56.400 0.069 0.000 0.821 211 E CB -1.443 28.384 29.700 0.213 0.000 0.750 211 E HN 0.440 nan 8.360 nan 0.000 0.477 212 W N 1.994 123.226 121.300 -0.114 0.000 2.413 212 W HA -0.139 4.524 4.660 0.004 0.000 0.315 212 W C 1.859 178.382 176.519 0.006 0.000 1.186 212 W CA 0.748 58.056 57.345 -0.062 0.000 1.326 212 W CB -0.161 29.071 29.460 -0.380 0.000 1.153 212 W HN -0.096 nan 8.180 nan 0.000 0.489 213 I N 1.617 122.007 120.570 -0.300 0.000 2.113 213 I HA -0.339 3.835 4.170 0.006 0.000 0.242 213 I C 2.596 178.457 176.117 -0.425 0.000 1.064 213 I CA 1.860 62.958 61.300 -0.337 0.000 1.320 213 I CB -1.593 36.279 38.000 -0.213 0.000 1.028 213 I HN 0.108 nan 8.210 nan 0.000 0.406 214 R N -0.742 119.466 120.500 -0.487 0.000 2.073 214 R HA -0.128 4.215 4.340 0.006 0.000 0.229 214 R C 1.683 177.532 176.300 -0.753 0.000 1.120 214 R CA 1.361 57.019 56.100 -0.737 0.000 0.967 214 R CB -0.065 29.518 30.300 -1.195 0.000 0.862 214 R HN 0.381 nan 8.270 nan 0.000 0.436 215 Y N -1.817 118.372 120.300 -0.185 0.000 2.527 215 Y HA 0.247 4.800 4.550 0.005 0.000 0.247 215 Y C -0.177 175.671 175.900 -0.088 0.000 1.138 215 Y CA -0.564 57.456 58.100 -0.134 0.000 1.228 215 Y CB -0.134 38.302 38.460 -0.040 0.000 1.252 215 Y HN 0.120 nan 8.280 nan 0.000 0.531 216 H N 0.516 119.422 119.070 -0.273 0.000 2.713 216 H HA -0.184 4.374 4.556 0.005 0.000 0.311 216 H C -0.262 175.210 175.328 0.241 0.000 1.175 216 H CA 0.424 56.236 56.048 -0.392 0.000 1.143 216 H CB -0.765 28.724 29.762 -0.454 0.000 1.434 216 H HN 0.355 nan 8.280 nan 0.000 0.418 217 R N 0.438 121.224 120.500 0.477 0.000 2.584 217 R HA 0.493 4.837 4.340 0.006 0.000 0.276 217 R C -1.209 175.370 176.300 0.465 0.000 1.046 217 R CA -0.776 55.548 56.100 0.373 0.000 0.906 217 R CB 2.070 32.490 30.300 0.199 0.000 1.215 217 R HN 0.233 nan 8.270 nan 0.000 0.449 218 Y N -1.870 118.551 120.300 0.201 0.000 2.638 218 Y HA 0.553 5.106 4.550 0.005 0.000 0.335 218 Y C -1.140 174.816 175.900 0.092 0.000 1.155 218 Y CA -1.398 56.797 58.100 0.160 0.000 1.046 218 Y CB 1.169 39.683 38.460 0.089 0.000 1.303 218 Y HN 0.475 nan 8.280 nan 0.000 0.460 219 H N 0.104 119.332 119.070 0.263 0.000 2.533 219 H HA 0.489 5.049 4.556 0.007 0.000 0.343 219 H C 0.875 176.397 175.328 0.322 0.000 1.160 219 H CA 0.203 56.390 56.048 0.231 0.000 1.218 219 H CB 2.134 31.984 29.762 0.147 0.000 1.566 219 H HN 0.997 nan 8.280 nan 0.000 0.522 220 G N 1.181 110.230 108.800 0.416 0.000 2.453 220 G HA2 -0.229 3.735 3.960 0.006 0.000 0.215 220 G HA3 -0.229 3.735 3.960 0.006 0.000 0.215 220 G C 1.442 176.467 174.900 0.209 0.000 1.201 220 G CA 0.468 45.718 45.100 0.251 0.000 0.784 220 G HN 0.521 nan 8.290 nan 0.000 0.545 221 R N 0.680 121.298 120.500 0.198 0.000 2.075 221 R HA -0.044 4.300 4.340 0.006 0.000 0.232 221 R C 3.152 179.635 176.300 0.305 0.000 1.126 221 R CA 1.625 57.895 56.100 0.284 0.000 0.963 221 R CB -0.369 30.085 30.300 0.257 0.000 0.858 221 R HN 0.526 nan 8.270 nan 0.000 0.435 222 S N 0.754 116.603 115.700 0.248 0.000 2.382 222 S HA -0.090 4.383 4.470 0.006 0.000 0.228 222 S C 2.249 176.986 174.600 0.229 0.000 1.027 222 S CA 0.959 59.284 58.200 0.208 0.000 0.991 222 S CB -0.212 63.103 63.200 0.191 0.000 0.823 222 S HN 0.357 nan 8.310 nan 0.000 0.469 223 A N 2.115 125.079 122.820 0.240 0.000 1.930 223 A HA 0.345 4.668 4.320 0.006 0.000 0.217 223 A C 2.536 180.235 177.584 0.191 0.000 1.175 223 A CA 1.637 53.771 52.037 0.162 0.000 0.627 223 A CB -1.442 17.594 19.000 0.059 0.000 0.815 223 A HN 0.862 nan 8.150 nan 0.000 0.443 224 A N -0.521 122.438 122.820 0.232 0.000 1.902 224 A HA -0.011 4.313 4.320 0.006 0.000 0.217 224 A C 2.207 179.914 177.584 0.206 0.000 1.181 224 A CA 1.787 53.985 52.037 0.269 0.000 0.623 224 A CB -0.873 18.393 19.000 0.443 0.000 0.818 224 A HN 0.380 nan 8.150 nan 0.000 0.443 225 V N -1.116 118.880 119.914 0.136 0.000 2.427 225 V HA -0.242 3.881 4.120 0.006 0.000 0.248 225 V C 2.252 178.383 176.094 0.061 0.000 1.051 225 V CA 1.683 63.959 62.300 -0.041 0.000 1.048 225 V CB -0.899 30.826 31.823 -0.164 0.000 0.666 225 V HN 0.868 nan 8.190 nan 0.000 0.456 226 W N 1.754 123.057 121.300 0.005 0.000 2.335 226 W HA -0.263 4.401 4.660 0.007 0.000 0.311 226 W C 2.790 179.341 176.519 0.054 0.000 1.213 226 W CA 2.675 60.036 57.345 0.026 0.000 1.274 226 W CB -0.661 28.819 29.460 0.034 0.000 1.148 226 W HN 0.506 nan 8.180 nan 0.000 0.498 227 S N 0.649 116.553 115.700 0.340 0.000 2.399 227 S HA -0.228 4.245 4.470 0.006 0.000 0.231 227 S C 2.126 176.859 174.600 0.221 0.000 1.022 227 S CA 1.496 59.895 58.200 0.331 0.000 0.983 227 S CB -1.035 62.365 63.200 0.332 0.000 0.803 227 S HN 0.344 nan 8.310 nan 0.000 0.480 228 L N 1.352 122.667 121.223 0.153 0.000 2.093 228 L HA 0.053 4.397 4.340 0.006 0.000 0.208 228 L C 3.024 179.990 176.870 0.160 0.000 1.085 228 L CA 1.147 56.118 54.840 0.218 0.000 0.755 228 L CB -1.130 41.016 42.059 0.146 0.000 0.904 228 L HN 0.535 nan 8.230 nan 0.000 0.435 229 G N 0.246 109.003 108.800 -0.071 0.000 2.422 229 G HA2 -0.208 3.755 3.960 0.006 0.000 0.218 229 G HA3 -0.208 3.755 3.960 0.006 0.000 0.218 229 G C 1.516 176.224 174.900 -0.320 0.000 1.146 229 G CA 0.411 45.359 45.100 -0.254 0.000 0.769 229 G HN 0.155 nan 8.290 nan 0.000 0.547 230 I N 0.464 120.817 120.570 -0.361 0.000 2.226 230 I HA -0.092 4.082 4.170 0.006 0.000 0.245 230 I C 2.642 178.648 176.117 -0.185 0.000 1.100 230 I CA 0.799 61.853 61.300 -0.409 0.000 1.374 230 I CB -1.098 36.593 38.000 -0.516 0.000 1.057 230 I HN 0.157 nan 8.210 nan 0.000 0.413 231 L N 0.700 121.957 121.223 0.056 0.000 2.046 231 L HA -0.187 4.156 4.340 0.006 0.000 0.208 231 L C 2.331 179.221 176.870 0.034 0.000 1.077 231 L CA 1.582 56.537 54.840 0.192 0.000 0.747 231 L CB -0.717 41.531 42.059 0.315 0.000 0.896 231 L HN 0.145 nan 8.230 nan 0.000 0.432 232 L N -1.543 119.582 121.223 -0.162 0.000 2.056 232 L HA -0.214 4.130 4.340 0.006 0.000 0.207 232 L C 2.336 179.039 176.870 -0.277 0.000 1.078 232 L CA 1.831 56.407 54.840 -0.440 0.000 0.749 232 L CB -1.075 40.385 42.059 -0.999 0.000 0.901 232 L HN 0.439 nan 8.230 nan 0.000 0.433 233 Y N 0.422 120.519 120.300 -0.339 0.000 2.097 233 Y HA -0.333 4.221 4.550 0.006 0.000 0.282 233 Y C 2.497 178.257 175.900 -0.234 0.000 1.152 233 Y CA 2.213 60.125 58.100 -0.313 0.000 1.136 233 Y CB -0.361 37.828 38.460 -0.451 0.000 0.975 233 Y HN 0.459 nan 8.280 nan 0.000 0.498 234 D N -0.204 120.221 120.400 0.043 0.000 2.133 234 D HA -0.281 4.363 4.640 0.006 0.000 0.192 234 D C 2.102 178.383 176.300 -0.031 0.000 1.001 234 D CA 2.389 56.405 54.000 0.027 0.000 0.844 234 D CB -0.291 40.553 40.800 0.072 0.000 0.944 234 D HN 0.457 nan 8.370 nan 0.000 0.447 235 M N -0.399 119.189 119.600 -0.020 0.000 2.086 235 M HA -0.126 4.358 4.480 0.006 0.000 0.261 235 M C 2.331 178.587 176.300 -0.074 0.000 1.067 235 M CA 1.563 56.866 55.300 0.006 0.000 1.116 235 M CB -0.209 32.432 32.600 0.069 0.000 1.348 235 M HN 0.155 nan 8.290 nan 0.000 0.407 236 V N -4.161 115.651 119.914 -0.170 0.000 3.129 236 V HA -0.060 4.064 4.120 0.006 0.000 0.259 236 V C 1.506 177.451 176.094 -0.248 0.000 1.116 236 V CA 0.852 63.033 62.300 -0.198 0.000 1.127 236 V CB -0.706 30.968 31.823 -0.249 0.000 0.742 236 V HN 0.542 nan 8.190 nan 0.000 0.474 237 C N 0.473 119.566 119.300 -0.344 0.000 3.188 237 C HA 0.712 5.175 4.460 0.006 0.000 0.315 237 C C 2.135 177.014 174.990 -0.185 0.000 1.285 237 C CA 0.419 59.222 59.018 -0.358 0.000 1.729 237 C CB -0.110 27.161 27.740 -0.782 0.000 2.257 237 C HN 0.912 nan 8.230 nan 0.000 0.645 238 G N 0.839 109.558 108.800 -0.135 0.000 2.213 238 G HA2 -0.143 3.821 3.960 0.006 0.000 0.236 238 G HA3 -0.143 3.821 3.960 0.006 0.000 0.236 238 G C -0.418 174.442 174.900 -0.066 0.000 0.991 238 G CA 0.586 45.632 45.100 -0.089 0.000 0.629 238 G HN 0.478 nan 8.290 nan 0.000 0.517 239 D N -0.676 119.711 120.400 -0.023 0.000 2.648 239 D HA 0.448 5.091 4.640 0.006 0.000 0.244 239 D C 0.642 176.987 176.300 0.076 0.000 1.244 239 D CA -0.117 53.892 54.000 0.015 0.000 0.772 239 D CB 1.141 41.953 40.800 0.021 0.000 1.379 239 D HN 0.812 nan 8.370 nan 0.000 0.428 240 I N -0.384 120.181 120.570 -0.008 0.000 2.948 240 I HA 0.264 4.437 4.170 0.006 0.000 0.290 240 I C -1.446 174.464 176.117 -0.344 0.000 1.226 240 I CA -0.934 60.255 61.300 -0.184 0.000 1.413 240 I CB 0.540 38.363 38.000 -0.294 0.000 1.352 240 I HN 0.209 nan 8.210 nan 0.000 0.597 241 P HA 0.038 nan 4.420 nan 0.000 0.220 241 P C -0.182 176.689 177.300 -0.714 0.000 1.152 241 P CA 1.177 63.480 63.100 -1.327 0.000 0.812 241 P CB 0.053 30.309 31.700 -2.406 0.000 0.792 242 F N -0.512 119.269 119.950 -0.281 0.000 2.520 242 F HA 0.399 4.930 4.527 0.006 0.000 0.322 242 F C 1.359 177.066 175.800 -0.155 0.000 1.103 242 F CA -1.064 56.839 58.000 -0.162 0.000 0.926 242 F CB 1.343 40.292 39.000 -0.086 0.000 1.154 242 F HN -0.320 nan 8.300 nan 0.000 0.453 243 E N 0.067 120.259 120.200 -0.012 0.000 2.364 243 E HA 0.073 4.427 4.350 0.006 0.000 0.203 243 E C 0.052 176.466 176.600 -0.310 0.000 0.888 243 E CA 0.533 56.783 56.400 -0.250 0.000 0.989 243 E CB 0.343 29.733 29.700 -0.517 0.000 0.985 243 E HN 0.469 nan 8.360 nan 0.000 0.499 244 H N 0.829 119.946 119.070 0.078 0.000 2.499 244 H HA 0.177 4.737 4.556 0.006 0.000 0.340 244 H C 0.366 175.690 175.328 -0.006 0.000 1.148 244 H CA -0.446 55.621 56.048 0.031 0.000 1.215 244 H CB 1.603 31.369 29.762 0.008 0.000 1.529 244 H HN -0.104 nan 8.280 nan 0.000 0.510 245 D N 0.977 121.439 120.400 0.103 0.000 2.149 245 D HA -0.160 4.484 4.640 0.006 0.000 0.198 245 D C 1.696 177.958 176.300 -0.064 0.000 0.990 245 D CA 1.166 55.167 54.000 0.002 0.000 0.839 245 D CB 0.250 41.040 40.800 -0.016 0.000 0.948 245 D HN 0.634 nan 8.370 nan 0.000 0.460 246 E N 1.078 121.256 120.200 -0.038 0.000 2.152 246 E HA -0.150 4.204 4.350 0.006 0.000 0.192 246 E C 1.795 178.314 176.600 -0.136 0.000 0.983 246 E CA 0.650 56.999 56.400 -0.085 0.000 0.818 246 E CB -0.577 29.083 29.700 -0.067 0.000 0.758 246 E HN 0.447 nan 8.360 nan 0.000 0.467 247 E N 1.137 121.260 120.200 -0.128 0.000 2.047 247 E HA -0.086 4.268 4.350 0.006 0.000 0.191 247 E C 2.378 178.498 176.600 -0.800 0.000 0.987 247 E CA 0.992 57.204 56.400 -0.314 0.000 0.799 247 E CB -0.239 29.405 29.700 -0.093 0.000 0.752 247 E HN 0.235 nan 8.360 nan 0.000 0.449 248 I N 1.682 121.896 120.570 -0.594 0.000 2.118 248 I HA -0.281 3.893 4.170 0.006 0.000 0.241 248 I C 2.727 178.624 176.117 -0.367 0.000 1.070 248 I CA 1.333 62.329 61.300 -0.506 0.000 1.327 248 I CB -0.551 37.378 38.000 -0.118 0.000 1.034 248 I HN 0.215 nan 8.210 nan 0.000 0.405 249 I N -1.271 119.130 120.570 -0.281 0.000 2.928 249 I HA 0.060 4.234 4.170 0.006 0.000 0.266 249 I C 2.266 178.284 176.117 -0.165 0.000 1.234 249 I CA 1.218 62.386 61.300 -0.220 0.000 1.483 249 I CB -0.819 37.055 38.000 -0.209 0.000 1.097 249 I HN 0.082 nan 8.210 nan 0.000 0.455 250 G N 1.330 110.009 108.800 -0.202 0.000 2.421 250 G HA2 0.095 4.058 3.960 0.006 0.000 0.217 250 G HA3 0.095 4.058 3.960 0.006 0.000 0.217 250 G C 1.434 176.296 174.900 -0.064 0.000 1.143 250 G CA 0.679 45.702 45.100 -0.129 0.000 0.784 250 G HN 0.839 nan 8.290 nan 0.000 0.541 251 G N -1.403 107.367 108.800 -0.050 0.000 2.137 251 G HA2 -0.210 3.754 3.960 0.006 0.000 0.237 251 G HA3 -0.210 3.754 3.960 0.006 0.000 0.237 251 G C 0.040 174.990 174.900 0.084 0.000 1.002 251 G CA 0.547 45.684 45.100 0.062 0.000 0.702 251 G HN 0.806 nan 8.290 nan 0.000 0.515 252 Q N -0.023 119.824 119.800 0.078 0.000 2.327 252 Q HA 0.618 4.962 4.340 0.006 0.000 0.270 252 Q C -0.472 175.649 176.000 0.201 0.000 1.022 252 Q CA -0.658 55.218 55.803 0.122 0.000 0.773 252 Q CB 2.078 30.870 28.738 0.090 0.000 1.251 252 Q HN 0.387 nan 8.270 nan 0.000 0.457 253 V N 5.545 125.547 119.914 0.147 0.000 2.311 253 V HA 0.384 4.507 4.120 0.006 0.000 0.275 253 V C -0.558 175.551 176.094 0.025 0.000 1.022 253 V CA -0.699 61.602 62.300 0.003 0.000 0.830 253 V CB 0.266 32.007 31.823 -0.137 0.000 1.012 253 V HN 0.761 nan 8.190 nan 0.000 0.452 254 F N 5.824 125.713 119.950 -0.102 0.000 2.404 254 F HA 0.626 5.156 4.527 0.006 0.000 0.345 254 F C -0.435 175.306 175.800 -0.099 0.000 1.110 254 F CA -0.831 57.158 58.000 -0.017 0.000 1.130 254 F CB 0.675 39.688 39.000 0.023 0.000 1.129 254 F HN 0.365 nan 8.300 nan 0.000 0.500 255 F N 6.735 126.310 119.950 -0.624 0.000 2.404 255 F HA 0.337 4.868 4.527 0.006 0.000 0.358 255 F C 1.314 176.603 175.800 -0.850 0.000 1.120 255 F CA -0.297 57.381 58.000 -0.536 0.000 1.144 255 F CB 1.121 39.898 39.000 -0.372 0.000 1.133 255 F HN 0.557 nan 8.300 nan 0.000 0.495 256 R N 0.935 121.252 120.500 -0.306 0.000 2.254 256 R HA 0.202 4.545 4.340 0.006 0.000 0.195 256 R C 0.029 176.290 176.300 -0.065 0.000 0.957 256 R CA 0.267 56.312 56.100 -0.092 0.000 1.024 256 R CB 0.254 30.644 30.300 0.151 0.000 0.952 256 R HN 0.447 nan 8.270 nan 0.000 0.484 257 Q N 1.486 121.225 119.800 -0.103 0.000 2.359 257 Q HA 0.256 4.599 4.340 0.006 0.000 0.275 257 Q C -1.029 174.908 176.000 -0.104 0.000 1.082 257 Q CA -1.198 54.549 55.803 -0.093 0.000 0.849 257 Q CB 2.364 31.032 28.738 -0.115 0.000 1.377 257 Q HN -0.055 nan 8.270 nan 0.000 0.452 258 R N 0.702 121.142 120.500 -0.100 0.000 2.446 258 R HA 0.223 4.567 4.340 0.006 0.000 0.314 258 R C -1.344 174.862 176.300 -0.156 0.000 1.003 258 R CA 0.364 56.392 56.100 -0.120 0.000 1.018 258 R CB -0.352 29.897 30.300 -0.085 0.000 0.945 258 R HN 0.268 nan 8.270 nan 0.000 0.419 259 V N 5.136 124.903 119.914 -0.245 0.000 2.709 259 V HA 0.349 4.473 4.120 0.006 0.000 0.308 259 V C 0.096 175.995 176.094 -0.325 0.000 1.062 259 V CA -0.446 61.661 62.300 -0.321 0.000 0.901 259 V CB 1.881 33.408 31.823 -0.494 0.000 1.003 259 V HN 1.049 nan 8.190 nan 0.000 0.425 263 C N 2.182 121.299 119.300 -0.304 0.000 2.453 263 C HA -0.039 4.425 4.460 0.006 0.000 0.277 263 C C 2.573 177.247 174.990 -0.527 0.000 1.262 263 C CA 1.671 60.160 59.018 -0.881 0.000 1.718 263 C CB -0.715 26.280 27.740 -1.242 0.000 2.031 263 C HN 0.387 nan 8.230 nan 0.000 0.480 264 Q N -0.785 118.741 119.800 -0.458 0.000 2.096 264 Q HA -0.255 4.088 4.340 0.006 0.000 0.204 264 Q C 2.250 178.202 176.000 -0.080 0.000 0.982 264 Q CA 2.034 57.582 55.803 -0.425 0.000 0.850 264 Q CB -0.573 27.743 28.738 -0.704 0.000 0.901 264 Q HN 0.814 nan 8.270 nan 0.000 0.422 265 H N 0.707 119.716 119.070 -0.102 0.000 2.321 265 H HA -0.150 4.410 4.556 0.006 0.000 0.300 265 H C 2.139 177.507 175.328 0.067 0.000 1.087 265 H CA 1.490 57.559 56.048 0.034 0.000 1.319 265 H CB -0.025 29.807 29.762 0.117 0.000 1.379 265 H HN 0.211 nan 8.280 nan 0.000 0.501 266 L N 1.174 122.380 121.223 -0.029 0.000 2.012 266 L HA -0.144 4.200 4.340 0.006 0.000 0.210 266 L C 2.642 179.428 176.870 -0.140 0.000 1.073 266 L CA 1.381 56.092 54.840 -0.216 0.000 0.748 266 L CB -0.929 40.795 42.059 -0.558 0.000 0.891 266 L HN 0.295 nan 8.230 nan 0.000 0.431 267 I N -0.679 119.779 120.570 -0.187 0.000 2.118 267 I HA -0.368 3.805 4.170 0.006 0.000 0.241 267 I C 2.651 178.717 176.117 -0.085 0.000 1.070 267 I CA 1.601 62.814 61.300 -0.145 0.000 1.327 267 I CB -0.369 37.620 38.000 -0.018 0.000 1.034 267 I HN 0.257 nan 8.210 nan 0.000 0.405 268 R N -0.662 119.834 120.500 -0.007 0.000 2.115 268 R HA -0.216 4.128 4.340 0.006 0.000 0.230 268 R C 2.101 178.438 176.300 0.061 0.000 1.111 268 R CA 1.395 57.504 56.100 0.015 0.000 0.976 268 R CB -0.387 29.936 30.300 0.038 0.000 0.870 268 R HN 0.469 nan 8.270 nan 0.000 0.445 269 W N 0.922 122.102 121.300 -0.199 0.000 2.381 269 W HA -0.145 4.519 4.660 0.006 0.000 0.301 269 W C 1.885 178.360 176.519 -0.073 0.000 1.205 269 W CA 0.071 57.328 57.345 -0.147 0.000 1.285 269 W CB -0.777 28.569 29.460 -0.191 0.000 1.133 269 W HN -0.006 nan 8.180 nan 0.000 0.521 270 C N 0.166 119.449 119.300 -0.029 0.000 2.422 270 C HA -0.113 4.350 4.460 0.006 0.000 0.279 270 C C 2.295 177.213 174.990 -0.120 0.000 1.305 270 C CA 0.731 59.663 59.018 -0.143 0.000 1.757 270 C CB -1.469 26.165 27.740 -0.177 0.000 1.962 270 C HN 0.106 nan 8.230 nan 0.000 0.499 271 L N 0.956 122.062 121.223 -0.196 0.000 2.783 271 L HA 0.279 4.623 4.340 0.006 0.000 0.236 271 L C 1.049 178.010 176.870 0.152 0.000 1.225 271 L CA -0.448 54.168 54.840 -0.373 0.000 1.026 271 L CB -0.722 40.941 42.059 -0.661 0.000 1.314 271 L HN 0.135 nan 8.230 nan 0.000 0.489 272 A N 0.298 123.262 122.820 0.241 0.000 2.548 272 A HA 0.089 4.413 4.320 0.006 0.000 0.247 272 A C 1.376 179.188 177.584 0.380 0.000 1.067 272 A CA -0.024 52.185 52.037 0.288 0.000 0.757 272 A CB 0.270 19.436 19.000 0.277 0.000 0.996 272 A HN 0.447 nan 8.150 nan 0.000 0.504 273 L N 1.611 123.014 121.223 0.300 0.000 2.079 273 L HA -0.111 4.232 4.340 0.006 0.000 0.210 273 L C 1.858 178.817 176.870 0.148 0.000 1.081 273 L CA 1.351 56.319 54.840 0.214 0.000 0.752 273 L CB -0.215 41.922 42.059 0.130 0.000 0.896 273 L HN 0.819 nan 8.230 nan 0.000 0.433 274 R N 0.483 121.075 120.500 0.153 0.000 2.234 274 R HA 0.119 4.463 4.340 0.006 0.000 0.324 274 R C -1.725 174.665 176.300 0.149 0.000 1.054 274 R CA -1.470 54.709 56.100 0.130 0.000 0.912 274 R CB 1.156 31.523 30.300 0.111 0.000 1.030 274 R HN -0.164 nan 8.270 nan 0.000 0.455 275 P HA -0.220 nan 4.420 nan 0.000 0.216 275 P C 0.941 178.315 177.300 0.122 0.000 1.153 275 P CA 1.700 64.886 63.100 0.143 0.000 0.858 275 P CB 0.138 31.922 31.700 0.139 0.000 0.789 276 S N -1.649 114.111 115.700 0.099 0.000 2.474 276 S HA -0.126 4.348 4.470 0.006 0.000 0.235 276 S C 1.446 176.127 174.600 0.135 0.000 0.997 276 S CA 1.154 59.408 58.200 0.091 0.000 0.949 276 S CB -1.024 62.214 63.200 0.064 0.000 0.766 276 S HN 0.067 nan 8.310 nan 0.000 0.517 277 D N 1.418 121.918 120.400 0.165 0.000 2.347 277 D HA 0.133 4.776 4.640 0.006 0.000 0.213 277 D C 0.642 177.129 176.300 0.312 0.000 0.985 277 D CA 0.245 54.389 54.000 0.240 0.000 0.879 277 D CB -0.001 40.931 40.800 0.219 0.000 0.919 277 D HN 0.514 nan 8.370 nan 0.000 0.526 278 R N 1.564 122.161 120.500 0.161 0.000 2.539 278 R HA 0.247 4.591 4.340 0.006 0.000 0.275 278 R C -2.162 173.988 176.300 -0.251 0.000 1.077 278 R CA -1.273 54.808 56.100 -0.031 0.000 1.097 278 R CB 0.192 30.500 30.300 0.013 0.000 1.018 278 R HN 0.018 nan 8.270 nan 0.000 0.483 279 P HA -0.009 nan 4.420 nan 0.000 0.274 279 P C -0.238 176.810 177.300 -0.420 0.000 1.231 279 P CA -0.288 62.264 63.100 -0.914 0.000 0.790 279 P CB 0.677 31.347 31.700 -1.717 0.000 0.951 280 T N -1.293 113.131 114.554 -0.218 0.000 2.766 280 T HA 0.161 4.515 4.350 0.006 0.000 0.295 280 T C 1.157 175.783 174.700 -0.124 0.000 1.024 280 T CA -0.117 61.948 62.100 -0.058 0.000 1.018 280 T CB -0.173 68.731 68.868 0.059 0.000 1.002 280 T HN 0.164 nan 8.240 nan 0.000 0.532 281 F N 0.049 119.964 119.950 -0.058 0.000 2.161 281 F HA 0.005 4.535 4.527 0.006 0.000 0.300 281 F C 2.756 178.512 175.800 -0.073 0.000 1.089 281 F CA 1.752 59.699 58.000 -0.088 0.000 1.282 281 F CB -0.343 38.600 39.000 -0.096 0.000 1.010 281 F HN 0.812 nan 8.300 nan 0.000 0.485 282 E N 0.593 120.875 120.200 0.138 0.000 2.051 282 E HA -0.242 4.112 4.350 0.006 0.000 0.192 282 E C 2.003 178.664 176.600 0.102 0.000 0.991 282 E CA 1.607 58.069 56.400 0.103 0.000 0.799 282 E CB -0.109 29.655 29.700 0.106 0.000 0.748 282 E HN 0.485 nan 8.360 nan 0.000 0.449 283 E N 0.309 120.551 120.200 0.070 0.000 2.110 283 E HA -0.195 4.159 4.350 0.006 0.000 0.193 283 E C 2.230 178.897 176.600 0.112 0.000 0.988 283 E CA 1.205 57.668 56.400 0.105 0.000 0.804 283 E CB -0.112 29.598 29.700 0.016 0.000 0.745 283 E HN 0.397 nan 8.360 nan 0.000 0.458 284 I N 1.172 121.715 120.570 -0.044 0.000 2.127 284 I HA -0.334 3.840 4.170 0.006 0.000 0.241 284 I C 2.474 178.726 176.117 0.226 0.000 1.075 284 I CA 1.418 62.742 61.300 0.040 0.000 1.334 284 I CB -0.296 37.626 38.000 -0.130 0.000 1.040 284 I HN 0.131 nan 8.210 nan 0.000 0.405 285 Q N 0.205 120.093 119.800 0.146 0.000 2.297 285 Q HA -0.105 4.238 4.340 0.006 0.000 0.204 285 Q C 1.411 177.626 176.000 0.358 0.000 0.962 285 Q CA 0.812 56.750 55.803 0.225 0.000 0.879 285 Q CB -0.098 28.620 28.738 -0.032 0.000 0.947 285 Q HN 0.504 nan 8.270 nan 0.000 0.462 286 N N -0.055 118.814 118.700 0.282 0.000 2.398 286 N HA -0.061 4.682 4.740 0.006 0.000 0.188 286 N C 0.115 175.802 175.510 0.294 0.000 1.122 286 N CA 0.280 53.486 53.050 0.261 0.000 0.866 286 N CB -0.006 38.604 38.487 0.205 0.000 0.970 286 N HN 0.272 nan 8.380 nan 0.000 0.462 287 H N 1.855 121.105 119.070 0.299 0.000 2.897 287 H HA 0.023 4.583 4.556 0.006 0.000 0.347 287 H C -1.405 174.085 175.328 0.271 0.000 1.068 287 H CA -0.869 55.384 56.048 0.341 0.000 1.426 287 H CB 1.507 31.535 29.762 0.443 0.000 1.410 287 H HN -0.068 nan 8.280 nan 0.000 0.597 288 P HA -0.172 nan 4.420 nan 0.000 0.216 288 P C 1.396 178.843 177.300 0.246 0.000 1.150 288 P CA 1.250 64.392 63.100 0.069 0.000 0.843 288 P CB -0.203 31.451 31.700 -0.078 0.000 0.787 289 W N -0.444 121.096 121.300 0.401 0.000 2.392 289 W HA -0.083 4.580 4.660 0.006 0.000 0.279 289 W C 1.705 178.356 176.519 0.219 0.000 1.225 289 W CA 1.402 58.920 57.345 0.288 0.000 1.233 289 W CB -0.555 29.070 29.460 0.274 0.000 1.122 289 W HN -0.168 nan 8.180 nan 0.000 0.561 290 M N 0.846 120.586 119.600 0.233 0.000 2.561 290 M HA 0.032 4.515 4.480 0.006 0.000 0.238 290 M C 0.282 176.544 176.300 -0.065 0.000 1.131 290 M CA 0.684 56.054 55.300 0.117 0.000 1.046 290 M CB -0.731 32.165 32.600 0.493 0.000 1.532 290 M HN -0.164 nan 8.290 nan 0.000 0.497 291 Q N 0.846 120.587 119.800 -0.099 0.000 2.312 291 Q HA 0.111 4.455 4.340 0.006 0.000 0.236 291 Q C 0.132 175.987 176.000 -0.241 0.000 0.965 291 Q CA 0.171 55.889 55.803 -0.142 0.000 0.894 291 Q CB 0.404 29.105 28.738 -0.063 0.000 1.225 291 Q HN 0.266 nan 8.270 nan 0.000 0.478 292 D N -0.640 119.617 120.400 -0.239 0.000 2.699 292 D HA -0.163 4.481 4.640 0.006 0.000 0.239 292 D C -0.217 175.906 176.300 -0.296 0.000 1.136 292 D CA 0.382 54.242 54.000 -0.234 0.000 0.668 292 D CB -1.360 39.339 40.800 -0.169 0.000 1.060 292 D HN 0.288 nan 8.370 nan 0.000 0.429 293 V N 0.426 120.080 119.914 -0.432 0.000 2.763 293 V HA 0.025 4.149 4.120 0.006 0.000 0.306 293 V C 1.001 176.907 176.094 -0.313 0.000 1.059 293 V CA -0.189 61.834 62.300 -0.461 0.000 1.138 293 V CB 0.798 32.116 31.823 -0.841 0.000 0.940 293 V HN 0.180 nan 8.190 nan 0.000 0.489 294 L N 6.527 127.622 121.223 -0.213 0.000 2.461 294 L HA 0.254 4.598 4.340 0.006 0.000 0.272 294 L C 0.279 177.082 176.870 -0.112 0.000 1.197 294 L CA -0.184 54.579 54.840 -0.128 0.000 0.836 294 L CB 0.466 42.487 42.059 -0.063 0.000 1.105 294 L HN 0.518 nan 8.230 nan 0.000 0.477 295 L N 3.649 124.825 121.223 -0.078 0.000 2.467 295 L HA 0.061 4.405 4.340 0.006 0.000 0.270 295 L C -1.329 175.539 176.870 -0.004 0.000 1.205 295 L CA -1.427 53.388 54.840 -0.041 0.000 0.828 295 L CB 0.015 42.053 42.059 -0.036 0.000 1.101 295 L HN 0.423 nan 8.230 nan 0.000 0.479 296 P HA -0.224 nan 4.420 nan 0.000 0.215 296 P C 1.314 178.629 177.300 0.025 0.000 1.157 296 P CA 0.971 64.098 63.100 0.045 0.000 0.874 296 P CB 0.189 31.916 31.700 0.045 0.000 0.790 297 Q N 0.270 120.077 119.800 0.012 0.000 2.124 297 Q HA -0.196 4.148 4.340 0.006 0.000 0.202 297 Q C 1.948 177.932 176.000 -0.027 0.000 0.977 297 Q CA 1.793 57.599 55.803 0.006 0.000 0.850 297 Q CB -0.811 27.937 28.738 0.018 0.000 0.901 297 Q HN 0.309 nan 8.270 nan 0.000 0.429 298 E N -1.168 119.017 120.200 -0.026 0.000 2.077 298 E HA -0.145 4.209 4.350 0.006 0.000 0.193 298 E C 1.910 178.485 176.600 -0.041 0.000 0.989 298 E CA 1.604 57.979 56.400 -0.042 0.000 0.800 298 E CB -0.083 29.593 29.700 -0.040 0.000 0.746 298 E HN 0.387 nan 8.360 nan 0.000 0.452 299 T N 1.115 115.670 114.554 0.003 0.000 2.665 299 T HA -0.246 4.108 4.350 0.006 0.000 0.268 299 T C 2.025 176.731 174.700 0.009 0.000 1.035 299 T CA 1.467 63.606 62.100 0.065 0.000 1.151 299 T CB -0.347 68.575 68.868 0.090 0.000 0.862 299 T HN 0.276 nan 8.240 nan 0.000 0.438 300 A N 1.522 124.288 122.820 -0.091 0.000 1.877 300 A HA -0.144 4.179 4.320 0.006 0.000 0.216 300 A C 2.233 179.406 177.584 -0.686 0.000 1.186 300 A CA 1.777 53.619 52.037 -0.325 0.000 0.620 300 A CB -0.617 18.211 19.000 -0.285 0.000 0.822 300 A HN 0.594 nan 8.150 nan 0.000 0.443 301 E N -0.349 119.564 120.200 -0.478 0.000 2.077 301 E HA -0.150 4.204 4.350 0.006 0.000 0.193 301 E C 1.888 178.381 176.600 -0.178 0.000 0.989 301 E CA 1.415 57.644 56.400 -0.284 0.000 0.800 301 E CB -0.275 29.378 29.700 -0.079 0.000 0.746 301 E HN 0.717 nan 8.360 nan 0.000 0.452 302 I N 0.009 120.465 120.570 -0.189 0.000 2.333 302 I HA -0.183 3.990 4.170 0.006 0.000 0.246 302 I C 2.026 177.938 176.117 -0.341 0.000 1.106 302 I CA 0.984 62.107 61.300 -0.295 0.000 1.411 302 I CB -0.066 37.675 38.000 -0.433 0.000 1.082 302 I HN 0.178 nan 8.210 nan 0.000 0.420 303 H N -0.775 118.262 119.070 -0.056 0.000 3.058 303 H HA 0.330 4.890 4.556 0.006 0.000 0.258 303 H C 1.798 177.173 175.328 0.078 0.000 1.015 303 H CA 0.458 56.507 56.048 0.002 0.000 1.210 303 H CB 1.263 31.012 29.762 -0.021 0.000 1.481 303 H HN 0.263 nan 8.280 nan 0.000 0.492 304 L N -0.779 120.520 121.223 0.127 0.000 2.624 304 L HA 0.171 4.515 4.340 0.006 0.000 0.222 304 L C 0.762 177.750 176.870 0.197 0.000 1.046 304 L CA 0.087 55.035 54.840 0.180 0.000 0.872 304 L CB 0.087 42.235 42.059 0.148 0.000 1.190 304 L HN 0.132 nan 8.230 nan 0.000 0.487 305 H N 0.000 119.125 119.070 0.092 0.000 2.539 305 H HA 0.000 4.560 4.556 0.006 0.000 0.296 305 H CA 0.000 56.085 56.048 0.062 0.000 1.023 305 H CB 0.000 29.786 29.762 0.040 0.000 1.292 305 H HN 0.000 nan 8.280 nan 0.000 0.496