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 3kmv_1_H DATA FIRST_RESID 7 DATA SEQUENCE PITKAKFQSY NYPNMYIRHA NFDARIDENV TPEMDSQWEL VPGLANSGDG DATA SEQUENCE YVSIQSVNYP GYYLRHSNYD LSLEKNDGTS LFAESATFKI VPGLADPSYI DATA SEQUENCE SFQSYNFPTR YIRHYNYLLR LDEIVTELDR QDATFKIIS 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.367 177.300 0.111 0.000 1.155 7 P CA 0.000 63.171 63.100 0.119 0.000 0.800 7 P CB 0.000 31.775 31.700 0.125 0.000 0.726 8 I N -0.038 120.610 120.570 0.130 0.000 2.163 8 I HA -0.035 4.139 4.170 0.007 0.000 0.240 8 I C 0.766 176.953 176.117 0.117 0.000 1.081 8 I CA 1.939 63.312 61.300 0.121 0.000 1.353 8 I CB -0.132 37.952 38.000 0.139 0.000 1.054 8 I HN 0.662 nan 8.210 nan 0.000 0.407 9 T N -1.970 112.668 114.554 0.141 0.000 2.885 9 T HA 0.324 4.678 4.350 0.007 0.000 0.322 9 T C -0.799 173.986 174.700 0.141 0.000 1.387 9 T CA -1.032 61.145 62.100 0.128 0.000 1.041 9 T CB 2.409 71.358 68.868 0.135 0.000 1.287 9 T HN -0.003 nan 8.240 nan 0.000 0.491 10 K N 0.699 121.158 120.400 0.098 0.000 2.130 10 K HA 0.795 5.120 4.320 0.007 0.000 0.268 10 K C -0.781 175.846 176.600 0.045 0.000 0.983 10 K CA -0.515 55.819 56.287 0.079 0.000 0.893 10 K CB 0.945 33.467 32.500 0.037 0.000 1.066 10 K HN 1.047 nan 8.250 nan 0.000 0.450 11 A N 3.247 126.066 122.820 -0.002 0.000 2.601 11 A HA 0.475 4.799 4.320 0.007 0.000 0.291 11 A C -1.672 175.740 177.584 -0.288 0.000 1.075 11 A CA -0.999 50.960 52.037 -0.129 0.000 0.671 11 A CB 1.254 20.167 19.000 -0.145 0.000 1.277 11 A HN 0.703 nan 8.150 nan 0.000 0.417 12 K N -0.279 119.947 120.400 -0.290 0.000 2.238 12 K HA 0.757 5.082 4.320 0.007 0.000 0.239 12 K C -1.774 174.627 176.600 -0.331 0.000 0.987 12 K CA -0.372 55.786 56.287 -0.214 0.000 0.857 12 K CB 1.453 33.956 32.500 0.004 0.000 1.154 12 K HN 0.414 nan 8.250 nan 0.000 0.439 13 F N 1.321 121.559 119.950 0.479 0.000 2.496 13 F HA 0.264 4.794 4.527 0.005 0.000 0.341 13 F C 0.105 176.156 175.800 0.420 0.000 1.134 13 F CA -0.722 57.513 58.000 0.392 0.000 0.968 13 F CB 1.734 40.839 39.000 0.175 0.000 1.205 13 F HN 0.337 nan 8.300 nan 0.000 0.436 14 Q N 1.830 121.911 119.800 0.467 0.000 2.243 14 Q HA 0.388 4.732 4.340 0.007 0.000 0.252 14 Q C 0.120 176.301 176.000 0.302 0.000 0.909 14 Q CA -0.437 55.377 55.803 0.019 0.000 0.922 14 Q CB 1.553 30.266 28.738 -0.042 0.000 1.215 14 Q HN 0.681 nan 8.270 nan 0.000 0.427 15 S N 2.804 118.592 115.700 0.147 0.000 2.562 15 S HA -0.049 4.425 4.470 0.007 0.000 0.281 15 S C 0.642 175.253 174.600 0.018 0.000 1.333 15 S CA -0.210 58.028 58.200 0.063 0.000 1.052 15 S CB 0.384 63.575 63.200 -0.015 0.000 0.884 15 S HN 0.752 nan 8.310 nan 0.000 0.506 16 Y N 5.115 125.294 120.300 -0.201 0.000 2.145 16 Y HA -0.165 4.386 4.550 0.003 0.000 0.286 16 Y C 2.056 177.817 175.900 -0.231 0.000 1.145 16 Y CA 2.605 60.544 58.100 -0.268 0.000 1.148 16 Y CB -0.266 37.921 38.460 -0.455 0.000 0.981 16 Y HN 0.885 nan 8.280 nan 0.000 0.507 17 N N -1.883 116.753 118.700 -0.107 0.000 2.392 17 N HA -0.073 4.672 4.740 0.007 0.000 0.177 17 N C -0.889 174.309 175.510 -0.520 0.000 1.066 17 N CA 0.561 53.425 53.050 -0.309 0.000 0.895 17 N CB -0.572 37.820 38.487 -0.158 0.000 0.988 17 N HN 0.381 nan 8.380 nan 0.000 0.457 18 Y N 0.731 120.948 120.300 -0.138 0.000 2.787 18 Y HA 0.420 4.975 4.550 0.009 0.000 0.352 18 Y C -1.877 173.930 175.900 -0.156 0.000 1.027 18 Y CA -1.938 56.073 58.100 -0.149 0.000 1.219 18 Y CB 2.065 40.411 38.460 -0.190 0.000 1.110 18 Y HN -0.004 nan 8.280 nan 0.000 0.614 19 P HA -0.036 nan 4.420 nan 0.000 0.245 19 P C 0.418 177.661 177.300 -0.094 0.000 1.212 19 P CA 0.733 63.777 63.100 -0.094 0.000 0.774 19 P CB 0.305 31.950 31.700 -0.092 0.000 0.999 20 N N -0.912 117.773 118.700 -0.025 0.000 2.230 20 N HA 0.059 4.803 4.740 0.007 0.000 0.202 20 N C 0.219 175.763 175.510 0.057 0.000 1.119 20 N CA 0.060 53.144 53.050 0.056 0.000 0.851 20 N CB -0.238 38.313 38.487 0.107 0.000 0.990 20 N HN 0.123 nan 8.380 nan 0.000 0.497 21 M N 0.571 120.104 119.600 -0.112 0.000 2.472 21 M HA 0.371 4.855 4.480 0.007 0.000 0.331 21 M C -1.354 174.782 176.300 -0.273 0.000 1.170 21 M CA -0.583 54.691 55.300 -0.043 0.000 1.009 21 M CB 1.674 34.271 32.600 -0.005 0.000 1.672 21 M HN -0.117 nan 8.290 nan 0.000 0.453 22 Y N 0.695 121.104 120.300 0.182 0.000 2.524 22 Y HA 0.492 5.046 4.550 0.006 0.000 0.347 22 Y C -0.103 175.945 175.900 0.247 0.000 1.005 22 Y CA -0.808 57.433 58.100 0.235 0.000 1.025 22 Y CB 1.600 40.170 38.460 0.182 0.000 1.275 22 Y HN 0.523 nan 8.280 nan 0.000 0.460 23 I N 4.119 124.946 120.570 0.429 0.000 2.618 23 I HA 0.142 4.317 4.170 0.007 0.000 0.284 23 I C -0.214 176.213 176.117 0.518 0.000 1.146 23 I CA 0.339 61.829 61.300 0.317 0.000 1.425 23 I CB 0.333 38.387 38.000 0.091 0.000 1.383 23 I HN 0.648 nan 8.210 nan 0.000 0.562 24 R N 4.194 124.942 120.500 0.413 0.000 2.764 24 R HA 0.554 4.898 4.340 0.007 0.000 0.270 24 R C -1.186 175.341 176.300 0.379 0.000 1.014 24 R CA -1.068 55.279 56.100 0.413 0.000 0.904 24 R CB 0.751 31.141 30.300 0.150 0.000 1.236 24 R HN 0.628 nan 8.270 nan 0.000 0.466 25 H N -0.514 118.708 119.070 0.252 0.000 2.499 25 H HA 0.875 5.435 4.556 0.007 0.000 0.340 25 H C -1.189 174.109 175.328 -0.049 0.000 1.148 25 H CA -0.832 55.282 56.048 0.111 0.000 1.215 25 H CB 2.056 31.867 29.762 0.083 0.000 1.529 25 H HN 0.925 nan 8.280 nan 0.000 0.510 26 A N 2.857 125.668 122.820 -0.015 0.000 2.375 26 A HA 0.409 4.733 4.320 0.007 0.000 0.295 26 A C -0.472 177.053 177.584 -0.098 0.000 1.066 26 A CA -0.982 50.987 52.037 -0.113 0.000 0.722 26 A CB 0.345 19.299 19.000 -0.076 0.000 1.206 26 A HN 0.928 nan 8.150 nan 0.000 0.435 27 N N 1.214 119.784 118.700 -0.216 0.000 2.721 27 N HA -0.226 4.519 4.740 0.007 0.000 0.249 27 N C -0.081 175.369 175.510 -0.100 0.000 1.072 27 N CA 1.577 54.500 53.050 -0.211 0.000 0.710 27 N CB -1.521 36.946 38.487 -0.034 0.000 0.993 27 N HN 1.224 nan 8.380 nan 0.000 0.547 28 F N -2.587 117.374 119.950 0.017 0.000 2.890 28 F HA -0.302 4.229 4.527 0.007 0.000 0.346 28 F C 0.596 176.438 175.800 0.069 0.000 0.660 28 F CA 1.029 59.039 58.000 0.016 0.000 1.091 28 F CB -1.421 37.601 39.000 0.038 0.000 1.535 28 F HN 0.128 nan 8.300 nan 0.000 0.314 29 D N 0.794 121.297 120.400 0.171 0.000 2.304 29 D HA 0.610 5.254 4.640 0.007 0.000 0.247 29 D C 0.417 176.812 176.300 0.158 0.000 1.089 29 D CA 0.422 54.510 54.000 0.147 0.000 0.910 29 D CB 1.495 42.356 40.800 0.103 0.000 1.199 29 D HN 0.233 nan 8.370 nan 0.000 0.426 30 A N 2.181 125.087 122.820 0.143 0.000 2.288 30 A HA 0.669 4.993 4.320 0.007 0.000 0.320 30 A C 0.142 177.800 177.584 0.123 0.000 1.217 30 A CA -0.686 51.434 52.037 0.139 0.000 0.840 30 A CB 0.828 19.870 19.000 0.069 0.000 1.179 30 A HN 0.654 nan 8.150 nan 0.000 0.504 31 R N 1.481 122.068 120.500 0.145 0.000 2.766 31 R HA 0.764 5.108 4.340 0.007 0.000 0.270 31 R C -1.000 175.412 176.300 0.186 0.000 1.035 31 R CA -0.818 55.381 56.100 0.165 0.000 0.911 31 R CB 0.961 31.353 30.300 0.154 0.000 1.243 31 R HN 0.772 nan 8.270 nan 0.000 0.460 32 I N -1.516 119.182 120.570 0.213 0.000 2.607 32 I HA 0.659 4.833 4.170 0.007 0.000 0.305 32 I C -1.063 175.198 176.117 0.240 0.000 0.995 32 I CA -0.635 60.790 61.300 0.208 0.000 1.148 32 I CB 1.999 40.075 38.000 0.127 0.000 1.323 32 I HN 0.458 nan 8.210 nan 0.000 0.461 33 D N 2.179 122.711 120.400 0.219 0.000 2.599 33 D HA 0.229 4.873 4.640 0.007 0.000 0.252 33 D C -1.396 175.032 176.300 0.213 0.000 1.232 33 D CA -0.354 53.763 54.000 0.196 0.000 0.819 33 D CB 2.384 43.247 40.800 0.104 0.000 1.401 33 D HN 0.824 nan 8.370 nan 0.000 0.429 34 E N -0.170 120.137 120.200 0.178 0.000 2.280 34 E HA 0.332 4.687 4.350 0.007 0.000 0.264 34 E C -0.383 176.292 176.600 0.126 0.000 1.064 34 E CA -0.540 55.972 56.400 0.187 0.000 0.900 34 E CB 0.673 30.463 29.700 0.150 0.000 1.123 34 E HN 0.190 nan 8.360 nan 0.000 0.418 35 N N 0.064 118.832 118.700 0.113 0.000 2.699 35 N HA -0.152 4.592 4.740 0.007 0.000 0.256 35 N C -0.826 174.689 175.510 0.009 0.000 0.993 35 N CA 0.692 53.767 53.050 0.041 0.000 0.759 35 N CB -1.505 37.000 38.487 0.030 0.000 0.906 35 N HN 0.384 nan 8.380 nan 0.000 0.541 36 V N 0.622 120.538 119.914 0.003 0.000 2.599 36 V HA 0.102 4.226 4.120 0.007 0.000 0.300 36 V C 1.032 177.084 176.094 -0.070 0.000 1.034 36 V CA 0.500 62.785 62.300 -0.026 0.000 1.115 36 V CB 1.146 32.952 31.823 -0.029 0.000 0.934 36 V HN 0.350 nan 8.190 nan 0.000 0.485 37 T N 7.017 121.525 114.554 -0.077 0.000 2.879 37 T HA 0.465 4.819 4.350 0.007 0.000 0.290 37 T C -2.430 172.207 174.700 -0.104 0.000 0.993 37 T CA -0.781 61.269 62.100 -0.083 0.000 0.975 37 T CB 1.876 70.707 68.868 -0.062 0.000 0.981 37 T HN 0.608 nan 8.240 nan 0.000 0.439 38 P HA 0.260 nan 4.420 nan 0.000 0.274 38 P C 0.753 177.971 177.300 -0.136 0.000 1.231 38 P CA -0.384 62.651 63.100 -0.107 0.000 0.790 38 P CB 1.240 32.882 31.700 -0.097 0.000 0.951 39 E N 0.800 120.924 120.200 -0.126 0.000 2.160 39 E HA -0.199 4.155 4.350 0.007 0.000 0.195 39 E C 1.366 177.856 176.600 -0.184 0.000 0.991 39 E CA 1.307 57.616 56.400 -0.150 0.000 0.810 39 E CB -0.233 29.386 29.700 -0.136 0.000 0.742 39 E HN 0.311 nan 8.360 nan 0.000 0.466 40 M N 1.002 120.498 119.600 -0.172 0.000 2.435 40 M HA -0.126 4.358 4.480 0.007 0.000 0.262 40 M C 1.280 177.410 176.300 -0.284 0.000 1.065 40 M CA 1.022 56.203 55.300 -0.198 0.000 1.076 40 M CB -0.028 32.490 32.600 -0.136 0.000 1.403 40 M HN -0.043 nan 8.290 nan 0.000 0.454 41 D N -0.350 119.854 120.400 -0.327 0.000 2.264 41 D HA -0.060 4.584 4.640 0.007 0.000 0.208 41 D C 1.826 177.873 176.300 -0.423 0.000 0.966 41 D CA 1.423 55.089 54.000 -0.558 0.000 0.864 41 D CB -0.144 40.304 40.800 -0.587 0.000 0.933 41 D HN 0.497 nan 8.370 nan 0.000 0.499 42 S N -1.105 114.419 115.700 -0.294 0.000 2.557 42 S HA 0.135 4.609 4.470 0.007 0.000 0.223 42 S C 0.617 175.018 174.600 -0.332 0.000 0.969 42 S CA -0.470 57.655 58.200 -0.125 0.000 0.927 42 S CB 0.257 63.436 63.200 -0.034 0.000 0.806 42 S HN 0.050 nan 8.310 nan 0.000 0.489 43 Q N 0.588 120.028 119.800 -0.601 0.000 2.271 43 Q HA 0.518 4.862 4.340 0.007 0.000 0.258 43 Q C -1.678 173.855 176.000 -0.778 0.000 0.936 43 Q CA -0.466 55.035 55.803 -0.503 0.000 0.909 43 Q CB 1.142 29.704 28.738 -0.294 0.000 1.253 43 Q HN 0.551 nan 8.270 nan 0.000 0.440 44 W N 0.894 122.175 121.300 -0.032 0.000 2.950 44 W HA 0.387 5.051 4.660 0.006 0.000 0.340 44 W C -0.442 176.121 176.519 0.073 0.000 1.139 44 W CA -0.664 56.718 57.345 0.061 0.000 1.188 44 W CB 1.545 31.123 29.460 0.196 0.000 1.426 44 W HN 0.412 nan 8.180 nan 0.000 0.531 45 E N 2.291 122.706 120.200 0.358 0.000 2.165 45 E HA 0.391 4.745 4.350 0.007 0.000 0.266 45 E C -0.931 175.877 176.600 0.346 0.000 0.889 45 E CA -0.787 55.772 56.400 0.266 0.000 0.756 45 E CB 1.559 31.363 29.700 0.172 0.000 1.131 45 E HN 0.219 nan 8.360 nan 0.000 0.411 46 L N 3.848 125.278 121.223 0.345 0.000 2.319 46 L HA 0.324 4.668 4.340 0.007 0.000 0.280 46 L C 0.141 177.175 176.870 0.272 0.000 1.099 46 L CA -0.652 54.398 54.840 0.351 0.000 0.828 46 L CB 0.523 42.797 42.059 0.359 0.000 1.150 46 L HN 0.345 nan 8.230 nan 0.000 0.442 47 V N 1.737 121.822 119.914 0.284 0.000 3.046 47 V HA 0.662 4.786 4.120 0.007 0.000 0.316 47 V C -2.604 173.612 176.094 0.202 0.000 1.104 47 V CA -2.925 59.514 62.300 0.233 0.000 1.006 47 V CB 1.571 33.555 31.823 0.268 0.000 1.058 47 V HN 0.467 nan 8.190 nan 0.000 0.440 48 P HA 0.170 nan 4.420 nan 0.000 0.265 48 P C 0.421 177.779 177.300 0.097 0.000 1.187 48 P CA 0.903 64.074 63.100 0.118 0.000 0.766 48 P CB 0.184 31.934 31.700 0.083 0.000 0.820 49 G N 2.787 111.638 108.800 0.084 0.000 2.265 49 G HA2 -0.057 3.907 3.960 0.007 0.000 0.240 49 G HA3 -0.057 3.907 3.960 0.007 0.000 0.240 49 G C 1.068 175.905 174.900 -0.104 0.000 1.270 49 G CA -0.307 44.792 45.100 -0.001 0.000 0.901 49 G HN 0.532 nan 8.290 nan 0.000 0.507 50 L N 2.268 123.404 121.223 -0.146 0.000 2.083 50 L HA -0.143 4.202 4.340 0.007 0.000 0.209 50 L C 3.055 179.793 176.870 -0.220 0.000 1.083 50 L CA 1.613 56.349 54.840 -0.173 0.000 0.752 50 L CB -0.191 41.744 42.059 -0.207 0.000 0.899 50 L HN 0.652 nan 8.230 nan 0.000 0.433 51 A N -1.296 121.308 122.820 -0.360 0.000 2.030 51 A HA -0.007 4.317 4.320 0.007 0.000 0.215 51 A C 0.824 178.065 177.584 -0.571 0.000 1.164 51 A CA 0.605 52.340 52.037 -0.503 0.000 0.697 51 A CB -0.021 18.503 19.000 -0.793 0.000 0.827 51 A HN 0.418 nan 8.150 nan 0.000 0.457 52 N N -0.946 117.430 118.700 -0.541 0.000 2.542 52 N HA 0.098 4.842 4.740 0.007 0.000 0.288 52 N C 0.136 175.583 175.510 -0.105 0.000 1.115 52 N CA 0.504 53.342 53.050 -0.353 0.000 0.924 52 N CB 1.501 39.657 38.487 -0.553 0.000 1.526 52 N HN 0.020 nan 8.380 nan 0.000 0.515 53 S N 0.546 116.231 115.700 -0.025 0.000 2.528 53 S HA 0.258 4.732 4.470 0.007 0.000 0.219 53 S C 1.044 175.697 174.600 0.087 0.000 0.985 53 S CA 0.400 58.621 58.200 0.036 0.000 0.914 53 S CB 0.248 63.460 63.200 0.021 0.000 0.776 53 S HN 0.530 nan 8.310 nan 0.000 0.526 54 G N 0.456 109.324 108.800 0.113 0.000 2.702 54 G HA2 0.476 4.440 3.960 0.007 0.000 0.254 54 G HA3 0.476 4.440 3.960 0.007 0.000 0.254 54 G C -0.669 174.322 174.900 0.153 0.000 1.380 54 G CA -0.243 44.927 45.100 0.116 0.000 1.042 54 G HN 0.113 nan 8.290 nan 0.000 0.557 55 D N -1.696 118.755 120.400 0.085 0.000 3.012 55 D HA -0.164 4.481 4.640 0.007 0.000 0.222 55 D C 1.453 177.645 176.300 -0.180 0.000 1.167 55 D CA 2.478 56.486 54.000 0.014 0.000 0.854 55 D CB -1.445 39.443 40.800 0.146 0.000 1.107 55 D HN 1.819 nan 8.370 nan 0.000 0.421 56 G N -1.466 107.275 108.800 -0.098 0.000 2.179 56 G HA2 -0.373 3.591 3.960 0.007 0.000 0.260 56 G HA3 -0.373 3.591 3.960 0.007 0.000 0.260 56 G C 0.021 174.837 174.900 -0.140 0.000 0.977 56 G CA 0.306 45.325 45.100 -0.135 0.000 0.641 56 G HN 0.422 nan 8.290 nan 0.000 0.533 57 Y N 0.227 120.572 120.300 0.075 0.000 2.316 57 Y HA 0.526 5.081 4.550 0.008 0.000 0.331 57 Y C 0.893 176.844 175.900 0.087 0.000 1.083 57 Y CA -0.308 57.837 58.100 0.075 0.000 1.206 57 Y CB 1.565 40.025 38.460 -0.001 0.000 1.195 57 Y HN 0.585 nan 8.280 nan 0.000 0.497 58 V N -0.843 119.269 119.914 0.329 0.000 3.141 58 V HA 0.837 4.961 4.120 0.007 0.000 0.312 58 V C -0.444 175.825 176.094 0.291 0.000 1.157 58 V CA -0.893 61.576 62.300 0.282 0.000 1.041 58 V CB 2.057 34.062 31.823 0.303 0.000 1.071 58 V HN 0.610 nan 8.190 nan 0.000 0.441 59 S N 1.178 117.049 115.700 0.285 0.000 2.607 59 S HA 0.787 5.261 4.470 0.007 0.000 0.303 59 S C -0.566 174.310 174.600 0.460 0.000 1.086 59 S CA -0.571 57.845 58.200 0.360 0.000 0.995 59 S CB 1.504 64.840 63.200 0.226 0.000 1.084 59 S HN 0.711 nan 8.310 nan 0.000 0.507 60 I N 2.157 123.024 120.570 0.495 0.000 2.405 60 I HA 0.326 4.500 4.170 0.007 0.000 0.280 60 I C -0.097 176.291 176.117 0.452 0.000 1.027 60 I CA -0.250 61.265 61.300 0.359 0.000 1.161 60 I CB 1.178 39.142 38.000 -0.059 0.000 1.300 60 I HN 0.490 nan 8.210 nan 0.000 0.463 61 Q N 4.310 124.341 119.800 0.385 0.000 2.241 61 Q HA 0.345 4.689 4.340 0.007 0.000 0.254 61 Q C -0.103 176.080 176.000 0.305 0.000 0.917 61 Q CA -0.401 55.402 55.803 -0.000 0.000 0.919 61 Q CB 1.754 30.365 28.738 -0.212 0.000 1.237 61 Q HN 0.641 nan 8.270 nan 0.000 0.434 62 S N 2.349 118.168 115.700 0.198 0.000 2.549 62 S HA 0.051 4.525 4.470 0.007 0.000 0.283 62 S C 0.925 175.476 174.600 -0.083 0.000 1.320 62 S CA -0.529 57.635 58.200 -0.060 0.000 1.058 62 S CB 0.803 63.925 63.200 -0.131 0.000 0.882 62 S HN 0.601 nan 8.310 nan 0.000 0.498 63 V N 4.652 124.454 119.914 -0.188 0.000 2.407 63 V HA -0.086 4.038 4.120 0.007 0.000 0.245 63 V C 2.161 178.216 176.094 -0.065 0.000 1.041 63 V CA 1.881 64.116 62.300 -0.107 0.000 1.040 63 V CB -0.746 30.989 31.823 -0.146 0.000 0.671 63 V HN 0.983 nan 8.190 nan 0.000 0.455 64 N N -1.254 117.425 118.700 -0.036 0.000 2.373 64 N HA -0.071 4.673 4.740 0.007 0.000 0.181 64 N C 0.211 175.726 175.510 0.009 0.000 1.082 64 N CA 0.443 53.500 53.050 0.012 0.000 0.885 64 N CB -0.152 38.361 38.487 0.044 0.000 0.977 64 N HN 0.569 nan 8.380 nan 0.000 0.462 65 Y N 1.602 121.806 120.300 -0.160 0.000 2.837 65 Y HA 0.434 4.988 4.550 0.007 0.000 0.356 65 Y C -2.262 173.644 175.900 0.011 0.000 1.035 65 Y CA -2.544 55.456 58.100 -0.165 0.000 1.165 65 Y CB 1.321 39.486 38.460 -0.491 0.000 1.147 65 Y HN -0.059 nan 8.280 nan 0.000 0.628 66 P HA 0.024 nan 4.420 nan 0.000 0.267 66 P C 0.993 178.403 177.300 0.182 0.000 1.200 66 P CA 1.303 64.457 63.100 0.089 0.000 0.772 66 P CB 1.230 32.957 31.700 0.045 0.000 0.855 67 G N 0.914 109.752 108.800 0.063 0.000 2.176 67 G HA2 -0.245 3.719 3.960 0.007 0.000 0.253 67 G HA3 -0.245 3.719 3.960 0.007 0.000 0.253 67 G C -0.359 174.583 174.900 0.070 0.000 0.979 67 G CA -0.153 45.004 45.100 0.095 0.000 0.641 67 G HN 0.513 nan 8.290 nan 0.000 0.530 68 Y N -0.800 119.480 120.300 -0.032 0.000 2.420 68 Y HA 0.725 5.279 4.550 0.007 0.000 0.334 68 Y C 0.272 176.161 175.900 -0.019 0.000 1.094 68 Y CA -0.994 57.179 58.100 0.121 0.000 1.126 68 Y CB 1.428 39.988 38.460 0.167 0.000 1.217 68 Y HN 0.142 nan 8.280 nan 0.000 0.462 69 Y N 0.933 121.529 120.300 0.493 0.000 2.562 69 Y HA 0.413 4.967 4.550 0.006 0.000 0.345 69 Y C -0.749 175.341 175.900 0.316 0.000 1.045 69 Y CA -1.287 57.068 58.100 0.426 0.000 1.028 69 Y CB 1.452 40.179 38.460 0.444 0.000 1.297 69 Y HN 0.298 nan 8.280 nan 0.000 0.463 70 L N 3.284 124.697 121.223 0.317 0.000 2.455 70 L HA 0.365 4.709 4.340 0.007 0.000 0.272 70 L C 0.003 176.986 176.870 0.188 0.000 1.174 70 L CA 0.379 55.280 54.840 0.101 0.000 0.869 70 L CB 0.526 42.425 42.059 -0.268 0.000 1.130 70 L HN 0.576 nan 8.230 nan 0.000 0.474 71 R N 1.559 122.120 120.500 0.101 0.000 2.698 71 R HA 0.388 4.732 4.340 0.007 0.000 0.275 71 R C -1.146 175.172 176.300 0.030 0.000 1.001 71 R CA -0.860 55.228 56.100 -0.020 0.000 0.896 71 R CB 1.829 31.934 30.300 -0.326 0.000 1.218 71 R HN 0.744 nan 8.270 nan 0.000 0.462 72 H N -0.033 119.059 119.070 0.037 0.000 2.502 72 H HA 0.752 5.312 4.556 0.007 0.000 0.338 72 H C -1.268 174.008 175.328 -0.087 0.000 1.155 72 H CA -0.560 55.489 56.048 0.002 0.000 1.237 72 H CB 1.849 31.646 29.762 0.059 0.000 1.534 72 H HN 0.570 nan 8.280 nan 0.000 0.523 73 S N 1.007 116.716 115.700 0.016 0.000 2.548 73 S HA 0.234 4.708 4.470 0.007 0.000 0.278 73 S C -0.848 173.696 174.600 -0.094 0.000 1.150 73 S CA -0.821 57.328 58.200 -0.085 0.000 0.907 73 S CB 0.270 63.407 63.200 -0.104 0.000 1.108 73 S HN 1.022 nan 8.310 nan 0.000 0.459 74 N N 0.784 119.368 118.700 -0.193 0.000 2.696 74 N HA -0.250 4.494 4.740 0.007 0.000 0.249 74 N C -0.483 174.948 175.510 -0.132 0.000 1.090 74 N CA 0.993 53.924 53.050 -0.198 0.000 0.716 74 N CB -2.056 36.396 38.487 -0.059 0.000 1.020 74 N HN 0.917 nan 8.380 nan 0.000 0.548 75 Y N -3.981 116.281 120.300 -0.064 0.000 4.538 75 Y HA -0.318 4.236 4.550 0.007 0.000 0.225 75 Y C 0.658 176.518 175.900 -0.068 0.000 1.074 75 Y CA 1.151 59.169 58.100 -0.137 0.000 1.942 75 Y CB -1.837 36.494 38.460 -0.214 0.000 1.618 75 Y HN 0.484 nan 8.280 nan 0.000 0.642 76 D N 0.272 120.713 120.400 0.069 0.000 2.168 76 D HA 0.434 5.078 4.640 0.007 0.000 0.246 76 D C -0.371 175.979 176.300 0.083 0.000 1.050 76 D CA -0.381 53.656 54.000 0.061 0.000 0.857 76 D CB 0.836 41.660 40.800 0.040 0.000 1.169 76 D HN -0.016 nan 8.370 nan 0.000 0.453 77 L N 2.683 123.950 121.223 0.074 0.000 2.334 77 L HA 0.478 4.822 4.340 0.007 0.000 0.277 77 L C 0.504 177.416 176.870 0.070 0.000 1.075 77 L CA -0.077 54.803 54.840 0.066 0.000 0.804 77 L CB 0.771 42.826 42.059 -0.006 0.000 1.174 77 L HN 0.695 nan 8.230 nan 0.000 0.438 78 S N 2.947 118.697 115.700 0.083 0.000 2.671 78 S HA 0.627 5.101 4.470 0.007 0.000 0.277 78 S C -1.132 173.570 174.600 0.171 0.000 1.165 78 S CA -0.832 57.446 58.200 0.130 0.000 0.822 78 S CB 1.899 65.177 63.200 0.130 0.000 1.150 78 S HN 0.326 nan 8.310 nan 0.000 0.479 79 L N 1.228 122.604 121.223 0.256 0.000 2.264 79 L HA 0.656 5.000 4.340 0.007 0.000 0.289 79 L C -0.537 176.582 176.870 0.416 0.000 1.044 79 L CA 0.334 55.373 54.840 0.332 0.000 0.807 79 L CB 0.481 42.687 42.059 0.246 0.000 1.192 79 L HN 0.842 nan 8.230 nan 0.000 0.425 80 E N 3.590 124.054 120.200 0.439 0.000 2.343 80 E HA 0.332 4.686 4.350 0.007 0.000 0.270 80 E C -1.347 175.476 176.600 0.371 0.000 0.895 80 E CA -1.138 55.499 56.400 0.394 0.000 0.767 80 E CB 2.280 32.173 29.700 0.322 0.000 1.248 80 E HN 0.390 nan 8.360 nan 0.000 0.440 81 K N 1.922 122.248 120.400 -0.124 0.000 2.297 81 K HA 0.110 4.434 4.320 0.007 0.000 0.286 81 K C -0.228 175.972 176.600 -0.667 0.000 1.053 81 K CA -0.397 55.468 56.287 -0.703 0.000 0.940 81 K CB 0.474 32.418 32.500 -0.927 0.000 1.019 81 K HN 0.322 nan 8.250 nan 0.000 0.475 82 N N 2.977 121.149 118.700 -0.879 0.000 2.483 82 N HA -0.080 4.664 4.740 0.007 0.000 0.264 82 N C -0.421 174.594 175.510 -0.826 0.000 1.197 82 N CA 0.089 52.212 53.050 -1.544 0.000 0.927 82 N CB 0.814 38.841 38.487 -0.767 0.000 1.065 82 N HN 0.602 nan 8.380 nan 0.000 0.461 83 D N 1.794 121.752 120.400 -0.737 0.000 2.479 83 D HA 0.198 4.842 4.640 0.007 0.000 0.218 83 D C 1.034 177.194 176.300 -0.233 0.000 1.177 83 D CA 0.138 53.936 54.000 -0.337 0.000 0.830 83 D CB -0.458 40.217 40.800 -0.209 0.000 1.014 83 D HN 0.670 nan 8.370 nan 0.000 0.503 84 G N 0.593 109.229 108.800 -0.273 0.000 2.184 84 G HA2 -0.287 3.677 3.960 0.007 0.000 0.264 84 G HA3 -0.287 3.677 3.960 0.007 0.000 0.264 84 G C 0.521 175.369 174.900 -0.087 0.000 0.975 84 G CA 0.705 45.713 45.100 -0.155 0.000 0.642 84 G HN 0.792 nan 8.290 nan 0.000 0.536 85 T N -1.475 113.047 114.554 -0.052 0.000 2.918 85 T HA 0.648 5.002 4.350 0.007 0.000 0.283 85 T C 1.778 176.486 174.700 0.013 0.000 1.001 85 T CA 0.738 62.831 62.100 -0.012 0.000 1.041 85 T CB 1.611 70.484 68.868 0.009 0.000 1.028 85 T HN 1.004 nan 8.240 nan 0.000 0.511 86 S N 1.122 116.816 115.700 -0.009 0.000 2.402 86 S HA -0.127 4.348 4.470 0.007 0.000 0.229 86 S C 1.943 176.535 174.600 -0.014 0.000 1.021 86 S CA 0.628 58.816 58.200 -0.019 0.000 0.974 86 S CB -0.834 62.350 63.200 -0.027 0.000 0.800 86 S HN 0.562 nan 8.310 nan 0.000 0.484 87 L N 1.029 122.249 121.223 -0.005 0.000 2.042 87 L HA 0.035 4.379 4.340 0.007 0.000 0.210 87 L C 2.093 178.940 176.870 -0.039 0.000 1.076 87 L CA 1.696 56.521 54.840 -0.024 0.000 0.749 87 L CB -1.179 40.874 42.059 -0.010 0.000 0.893 87 L HN 0.380 nan 8.230 nan 0.000 0.432 88 F N 0.012 119.895 119.950 -0.112 0.000 2.075 88 F HA -0.169 4.362 4.527 0.007 0.000 0.297 88 F C 2.335 178.036 175.800 -0.165 0.000 1.113 88 F CA 1.856 59.777 58.000 -0.131 0.000 1.218 88 F CB -0.540 38.384 39.000 -0.127 0.000 0.984 88 F HN 0.137 nan 8.300 nan 0.000 0.472 89 A N 0.140 123.010 122.820 0.084 0.000 1.908 89 A HA -0.233 4.091 4.320 0.007 0.000 0.218 89 A C 2.066 179.524 177.584 -0.210 0.000 1.181 89 A CA 2.009 54.015 52.037 -0.051 0.000 0.627 89 A CB -0.973 17.984 19.000 -0.073 0.000 0.818 89 A HN 0.591 nan 8.150 nan 0.000 0.445 90 E N -0.120 119.988 120.200 -0.153 0.000 2.153 90 E HA -0.089 4.265 4.350 0.007 0.000 0.194 90 E C 1.736 178.246 176.600 -0.150 0.000 0.988 90 E CA 1.258 57.623 56.400 -0.059 0.000 0.811 90 E CB -0.109 29.610 29.700 0.032 0.000 0.746 90 E HN 0.543 nan 8.360 nan 0.000 0.466 91 S N -0.201 115.296 115.700 -0.339 0.000 2.593 91 S HA 0.167 4.641 4.470 0.007 0.000 0.217 91 S C 1.078 175.351 174.600 -0.545 0.000 0.966 91 S CA 0.308 58.150 58.200 -0.596 0.000 0.914 91 S CB 0.748 63.393 63.200 -0.924 0.000 0.776 91 S HN 0.249 nan 8.310 nan 0.000 0.523 92 A N 1.078 123.600 122.820 -0.498 0.000 2.606 92 A HA 0.454 4.778 4.320 0.007 0.000 0.290 92 A C 0.282 177.667 177.584 -0.333 0.000 1.174 92 A CA -0.289 51.558 52.037 -0.316 0.000 0.958 92 A CB 0.346 19.126 19.000 -0.366 0.000 1.194 92 A HN 0.225 nan 8.150 nan 0.000 0.526 93 T N 0.225 114.378 114.554 -0.668 0.000 2.824 93 T HA 0.690 5.045 4.350 0.007 0.000 0.282 93 T C -1.226 173.045 174.700 -0.716 0.000 0.993 93 T CA -0.049 61.761 62.100 -0.482 0.000 0.967 93 T CB 0.875 69.464 68.868 -0.465 0.000 0.960 93 T HN 0.150 nan 8.240 nan 0.000 0.441 94 F N 1.400 121.503 119.950 0.256 0.000 2.565 94 F HA 0.536 5.068 4.527 0.007 0.000 0.313 94 F C 0.209 176.262 175.800 0.421 0.000 1.091 94 F CA -1.178 57.026 58.000 0.340 0.000 0.915 94 F CB 1.987 41.159 39.000 0.286 0.000 1.208 94 F HN 0.257 nan 8.300 nan 0.000 0.453 95 K N 3.249 123.940 120.400 0.486 0.000 2.211 95 K HA 0.547 4.871 4.320 0.007 0.000 0.275 95 K C -0.807 175.867 176.600 0.123 0.000 1.024 95 K CA -0.377 55.968 56.287 0.097 0.000 0.887 95 K CB 0.744 33.106 32.500 -0.229 0.000 1.084 95 K HN 0.669 nan 8.250 nan 0.000 0.463 96 I N 6.181 126.776 120.570 0.041 0.000 2.379 96 I HA 0.049 4.223 4.170 0.007 0.000 0.290 96 I C 0.225 176.308 176.117 -0.056 0.000 1.063 96 I CA -0.438 60.819 61.300 -0.070 0.000 1.351 96 I CB 0.772 38.715 38.000 -0.094 0.000 1.410 96 I HN 0.386 nan 8.210 nan 0.000 0.505 97 V N 4.966 124.860 119.914 -0.033 0.000 3.158 97 V HA 0.695 4.819 4.120 0.007 0.000 0.315 97 V C -2.716 173.371 176.094 -0.012 0.000 1.148 97 V CA -2.743 59.560 62.300 0.005 0.000 1.042 97 V CB 1.349 33.224 31.823 0.086 0.000 1.101 97 V HN 0.377 nan 8.190 nan 0.000 0.448 98 P HA 0.230 nan 4.420 nan 0.000 0.268 98 P C 0.321 177.597 177.300 -0.039 0.000 1.204 98 P CA 0.725 63.816 63.100 -0.015 0.000 0.768 98 P CB 0.219 31.911 31.700 -0.013 0.000 0.842 99 G N 2.953 111.733 108.800 -0.034 0.000 2.225 99 G HA2 -0.045 3.919 3.960 0.007 0.000 0.245 99 G HA3 -0.045 3.919 3.960 0.007 0.000 0.245 99 G C 1.132 175.920 174.900 -0.186 0.000 1.249 99 G CA -0.328 44.717 45.100 -0.093 0.000 0.919 99 G HN 0.516 nan 8.290 nan 0.000 0.486 100 L N 2.221 123.288 121.223 -0.260 0.000 2.127 100 L HA -0.161 4.183 4.340 0.007 0.000 0.211 100 L C 2.959 179.648 176.870 -0.302 0.000 1.089 100 L CA 1.583 56.244 54.840 -0.299 0.000 0.757 100 L CB -0.287 41.532 42.059 -0.400 0.000 0.899 100 L HN 0.646 nan 8.230 nan 0.000 0.434 101 A N -1.818 120.748 122.820 -0.424 0.000 2.147 101 A HA -0.007 4.317 4.320 0.007 0.000 0.211 101 A C 0.337 177.640 177.584 -0.470 0.000 1.160 101 A CA 0.492 52.224 52.037 -0.510 0.000 0.781 101 A CB 0.156 18.632 19.000 -0.874 0.000 0.842 101 A HN 0.371 nan 8.150 nan 0.000 0.475 102 D N -1.739 118.421 120.400 -0.400 0.000 2.301 102 D HA 0.117 4.761 4.640 0.007 0.000 0.203 102 D C -2.781 173.498 176.300 -0.036 0.000 1.300 102 D CA -0.866 53.014 54.000 -0.200 0.000 0.899 102 D CB 1.340 42.007 40.800 -0.222 0.000 1.597 102 D HN -0.082 nan 8.370 nan 0.000 0.538 103 P HA -0.021 nan 4.420 nan 0.000 0.234 103 P C 0.955 178.292 177.300 0.062 0.000 1.167 103 P CA 0.336 63.444 63.100 0.012 0.000 0.763 103 P CB 0.382 32.080 31.700 -0.004 0.000 0.835 104 S N -1.604 114.173 115.700 0.129 0.000 2.453 104 S HA -0.020 4.454 4.470 0.007 0.000 0.231 104 S C 0.882 175.529 174.600 0.079 0.000 1.005 104 S CA 0.746 59.013 58.200 0.113 0.000 0.949 104 S CB -0.535 62.756 63.200 0.152 0.000 0.774 104 S HN 0.245 nan 8.310 nan 0.000 0.510 105 Y N 0.361 120.662 120.300 0.002 0.000 2.698 105 Y HA 0.639 5.192 4.550 0.005 0.000 0.349 105 Y C 0.298 176.184 175.900 -0.023 0.000 1.242 105 Y CA -1.519 56.594 58.100 0.022 0.000 1.341 105 Y CB 0.536 39.013 38.460 0.029 0.000 1.558 105 Y HN 0.023 nan 8.280 nan 0.000 0.649 106 I N -2.258 118.406 120.570 0.158 0.000 3.042 106 I HA 0.777 4.951 4.170 0.007 0.000 0.310 106 I C -1.136 174.953 176.117 -0.047 0.000 1.117 106 I CA -0.587 60.703 61.300 -0.015 0.000 1.003 106 I CB 2.533 40.451 38.000 -0.136 0.000 1.228 106 I HN 0.265 nan 8.210 nan 0.000 0.443 107 S N 1.821 117.447 115.700 -0.123 0.000 2.569 107 S HA 0.677 5.152 4.470 0.007 0.000 0.280 107 S C -1.215 173.331 174.600 -0.090 0.000 1.111 107 S CA -0.407 57.794 58.200 0.002 0.000 0.887 107 S CB 1.509 64.737 63.200 0.047 0.000 1.095 107 S HN 0.452 nan 8.310 nan 0.000 0.476 108 F N 2.053 122.140 119.950 0.228 0.000 2.332 108 F HA 0.426 4.958 4.527 0.009 0.000 0.368 108 F C 0.552 176.501 175.800 0.247 0.000 1.110 108 F CA -0.478 57.602 58.000 0.133 0.000 1.087 108 F CB 1.103 39.989 39.000 -0.189 0.000 1.235 108 F HN 0.428 nan 8.300 nan 0.000 0.470 109 Q N 2.294 122.286 119.800 0.319 0.000 2.256 109 Q HA 0.286 4.630 4.340 0.007 0.000 0.254 109 Q C 0.065 176.210 176.000 0.241 0.000 0.916 109 Q CA -0.489 55.263 55.803 -0.085 0.000 0.932 109 Q CB 1.489 30.142 28.738 -0.142 0.000 1.207 109 Q HN 0.643 nan 8.270 nan 0.000 0.426 110 S N 2.890 118.687 115.700 0.162 0.000 2.549 110 S HA -0.060 4.414 4.470 0.007 0.000 0.283 110 S C 0.620 175.309 174.600 0.148 0.000 1.320 110 S CA -0.223 58.101 58.200 0.207 0.000 1.058 110 S CB 0.332 63.638 63.200 0.176 0.000 0.882 110 S HN 0.744 nan 8.310 nan 0.000 0.498 111 Y N 5.574 125.840 120.300 -0.056 0.000 2.145 111 Y HA -0.147 4.406 4.550 0.006 0.000 0.286 111 Y C 1.953 177.779 175.900 -0.123 0.000 1.145 111 Y CA 2.537 60.563 58.100 -0.124 0.000 1.148 111 Y CB -0.333 37.884 38.460 -0.406 0.000 0.981 111 Y HN 0.877 nan 8.280 nan 0.000 0.507 112 N N -1.280 117.306 118.700 -0.190 0.000 2.373 112 N HA -0.028 4.716 4.740 0.007 0.000 0.181 112 N C -0.713 174.522 175.510 -0.459 0.000 1.082 112 N CA 0.344 53.160 53.050 -0.390 0.000 0.885 112 N CB -0.601 37.738 38.487 -0.248 0.000 0.977 112 N HN 0.277 nan 8.380 nan 0.000 0.462 113 F N 0.364 120.257 119.950 -0.095 0.000 2.564 113 F HA 0.445 4.976 4.527 0.006 0.000 0.361 113 F C -1.850 173.886 175.800 -0.107 0.000 1.161 113 F CA -2.121 55.833 58.000 -0.077 0.000 1.198 113 F CB 2.327 41.295 39.000 -0.052 0.000 1.424 113 F HN -0.156 nan 8.300 nan 0.000 0.517 114 P HA -0.079 nan 4.420 nan 0.000 0.234 114 P C 1.294 178.558 177.300 -0.059 0.000 1.167 114 P CA 1.082 64.160 63.100 -0.037 0.000 0.763 114 P CB 0.062 31.741 31.700 -0.035 0.000 0.835 115 T N -4.960 109.596 114.554 0.003 0.000 3.092 115 T HA 0.273 4.627 4.350 0.007 0.000 0.258 115 T C 0.662 175.395 174.700 0.055 0.000 1.031 115 T CA -0.329 61.805 62.100 0.056 0.000 0.925 115 T CB 0.046 68.972 68.868 0.096 0.000 1.036 115 T HN -0.045 nan 8.240 nan 0.000 0.544 116 R N 0.015 120.462 120.500 -0.089 0.000 2.778 116 R HA 0.687 5.031 4.340 0.007 0.000 0.277 116 R C -1.590 174.568 176.300 -0.237 0.000 0.977 116 R CA -0.773 55.306 56.100 -0.034 0.000 0.950 116 R CB 1.559 31.838 30.300 -0.035 0.000 1.165 116 R HN 0.273 nan 8.270 nan 0.000 0.474 117 Y N 0.417 120.774 120.300 0.095 0.000 2.553 117 Y HA 0.397 4.951 4.550 0.008 0.000 0.347 117 Y C 0.259 176.232 175.900 0.123 0.000 1.019 117 Y CA -0.991 57.198 58.100 0.148 0.000 1.032 117 Y CB 1.608 40.144 38.460 0.126 0.000 1.284 117 Y HN 0.312 nan 8.280 nan 0.000 0.466 118 I N 3.919 124.649 120.570 0.266 0.000 2.598 118 I HA 0.136 4.310 4.170 0.007 0.000 0.284 118 I C -0.309 175.992 176.117 0.306 0.000 1.140 118 I CA 0.303 61.671 61.300 0.113 0.000 1.420 118 I CB 0.268 38.148 38.000 -0.200 0.000 1.387 118 I HN 0.611 nan 8.210 nan 0.000 0.553 119 R N 3.951 124.599 120.500 0.247 0.000 2.740 119 R HA 0.484 4.828 4.340 0.007 0.000 0.273 119 R C -0.965 175.512 176.300 0.294 0.000 0.998 119 R CA -1.067 55.206 56.100 0.288 0.000 0.900 119 R CB 0.666 31.043 30.300 0.128 0.000 1.223 119 R HN 0.620 nan 8.270 nan 0.000 0.466 120 H N -0.498 118.735 119.070 0.272 0.000 2.580 120 H HA 0.348 4.907 4.556 0.006 0.000 0.322 120 H C -1.386 174.030 175.328 0.146 0.000 1.082 120 H CA -0.683 55.483 56.048 0.197 0.000 1.383 120 H CB 0.890 30.752 29.762 0.166 0.000 1.450 120 H HN 0.682 nan 8.280 nan 0.000 0.505 121 Y N 5.915 126.249 120.300 0.056 0.000 2.491 121 Y HA 0.177 4.732 4.550 0.007 0.000 0.334 121 Y C -0.073 175.847 175.900 0.033 0.000 0.969 121 Y CA -0.468 57.624 58.100 -0.012 0.000 1.241 121 Y CB -0.200 38.268 38.460 0.013 0.000 1.105 121 Y HN 1.044 nan 8.280 nan 0.000 0.503 122 N N 2.245 120.875 118.700 -0.118 0.000 1.194 122 N HA -0.422 4.322 4.740 0.007 0.000 0.131 122 N C 0.526 175.970 175.510 -0.110 0.000 0.688 122 N CA 2.406 55.365 53.050 -0.152 0.000 0.927 122 N CB -0.991 37.437 38.487 -0.099 0.000 1.224 122 N HN 0.745 nan 8.380 nan 0.000 0.529 123 Y N 1.281 121.627 120.300 0.077 0.000 2.523 123 Y HA 0.380 4.935 4.550 0.007 0.000 0.279 123 Y C 1.227 177.202 175.900 0.125 0.000 1.139 123 Y CA 0.051 58.187 58.100 0.059 0.000 1.296 123 Y CB 0.204 38.678 38.460 0.024 0.000 1.045 123 Y HN 0.163 nan 8.280 nan 0.000 0.538 124 L N 0.997 122.401 121.223 0.301 0.000 2.418 124 L HA 0.243 4.587 4.340 0.007 0.000 0.265 124 L C -0.359 176.649 176.870 0.229 0.000 1.143 124 L CA -0.378 54.605 54.840 0.238 0.000 0.809 124 L CB 0.813 42.995 42.059 0.205 0.000 1.124 124 L HN -0.010 nan 8.230 nan 0.000 0.456 125 L N 2.899 124.221 121.223 0.165 0.000 2.296 125 L HA 0.538 4.882 4.340 0.007 0.000 0.286 125 L C -0.101 176.824 176.870 0.091 0.000 1.023 125 L CA -0.369 54.552 54.840 0.135 0.000 0.812 125 L CB 1.437 43.526 42.059 0.051 0.000 1.223 125 L HN 0.643 nan 8.230 nan 0.000 0.421 126 R N 2.535 123.092 120.500 0.096 0.000 2.888 126 R HA 0.623 4.967 4.340 0.007 0.000 0.264 126 R C -1.501 174.835 176.300 0.060 0.000 1.045 126 R CA -1.120 55.017 56.100 0.062 0.000 0.962 126 R CB 2.411 32.726 30.300 0.025 0.000 1.210 126 R HN 0.294 nan 8.270 nan 0.000 0.479 127 L N 1.726 122.974 121.223 0.042 0.000 2.301 127 L HA 0.408 4.752 4.340 0.007 0.000 0.278 127 L C -1.462 175.383 176.870 -0.043 0.000 1.022 127 L CA -0.048 54.796 54.840 0.008 0.000 0.854 127 L CB 0.869 42.865 42.059 -0.106 0.000 1.226 127 L HN 0.450 nan 8.230 nan 0.000 0.429 128 D N 2.997 123.396 120.400 -0.002 0.000 2.419 128 D HA 0.336 4.980 4.640 0.007 0.000 0.234 128 D C -0.599 175.709 176.300 0.014 0.000 1.014 128 D CA -0.477 53.492 54.000 -0.051 0.000 0.919 128 D CB 1.845 42.646 40.800 0.002 0.000 1.366 128 D HN 0.453 nan 8.370 nan 0.000 0.490 129 E N 0.396 120.573 120.200 -0.039 0.000 2.390 129 E HA 0.224 4.579 4.350 0.007 0.000 0.261 129 E C -0.264 176.364 176.600 0.047 0.000 1.076 129 E CA -0.313 56.110 56.400 0.038 0.000 0.905 129 E CB 1.001 30.699 29.700 -0.003 0.000 0.984 129 E HN 0.208 nan 8.360 nan 0.000 0.427 130 I N 3.615 124.225 120.570 0.066 0.000 2.382 130 I HA 0.084 4.259 4.170 0.007 0.000 0.285 130 I C 0.645 176.743 176.117 -0.033 0.000 1.007 130 I CA -0.070 61.227 61.300 -0.005 0.000 1.142 130 I CB 1.187 39.135 38.000 -0.087 0.000 1.289 130 I HN 0.392 nan 8.210 nan 0.000 0.453 131 V N 4.059 123.949 119.914 -0.040 0.000 2.996 131 V HA 0.044 4.168 4.120 0.007 0.000 0.235 131 V C 1.125 177.188 176.094 -0.052 0.000 1.205 131 V CA 0.820 63.097 62.300 -0.038 0.000 1.225 131 V CB 0.655 32.462 31.823 -0.026 0.000 0.995 131 V HN 0.806 nan 8.190 nan 0.000 0.484 132 T N -2.145 112.374 114.554 -0.059 0.000 2.897 132 T HA 0.349 4.703 4.350 0.007 0.000 0.278 132 T C 0.851 175.500 174.700 -0.085 0.000 0.981 132 T CA 0.163 62.225 62.100 -0.063 0.000 0.973 132 T CB 2.140 70.974 68.868 -0.057 0.000 1.092 132 T HN 0.139 nan 8.240 nan 0.000 0.543 133 E N 0.229 120.381 120.200 -0.081 0.000 2.051 133 E HA -0.083 4.271 4.350 0.007 0.000 0.192 133 E C 1.883 178.420 176.600 -0.105 0.000 0.991 133 E CA 1.431 57.775 56.400 -0.094 0.000 0.799 133 E CB -0.828 28.827 29.700 -0.075 0.000 0.748 133 E HN 0.691 nan 8.360 nan 0.000 0.449 134 L N 0.600 121.768 121.223 -0.091 0.000 2.083 134 L HA -0.192 4.152 4.340 0.007 0.000 0.209 134 L C 1.998 178.790 176.870 -0.131 0.000 1.083 134 L CA 1.427 56.208 54.840 -0.099 0.000 0.752 134 L CB -0.519 41.487 42.059 -0.088 0.000 0.899 134 L HN 0.178 nan 8.230 nan 0.000 0.433 135 D N 0.014 120.342 120.400 -0.121 0.000 2.123 135 D HA -0.163 4.482 4.640 0.007 0.000 0.196 135 D C 2.333 178.539 176.300 -0.157 0.000 0.992 135 D CA 1.131 55.057 54.000 -0.123 0.000 0.833 135 D CB -0.109 40.640 40.800 -0.085 0.000 0.954 135 D HN 0.267 nan 8.370 nan 0.000 0.455 136 R N 0.351 120.745 120.500 -0.176 0.000 2.081 136 R HA -0.077 4.267 4.340 0.007 0.000 0.235 136 R C 2.406 178.535 176.300 -0.285 0.000 1.131 136 R CA 0.995 56.951 56.100 -0.240 0.000 0.960 136 R CB -0.182 29.973 30.300 -0.242 0.000 0.856 136 R HN 0.349 nan 8.270 nan 0.000 0.436 137 Q N 0.300 119.953 119.800 -0.245 0.000 2.119 137 Q HA -0.143 4.201 4.340 0.007 0.000 0.201 137 Q C 1.263 177.151 176.000 -0.187 0.000 0.972 137 Q CA 1.084 56.756 55.803 -0.220 0.000 0.847 137 Q CB 0.022 28.747 28.738 -0.021 0.000 0.903 137 Q HN 0.305 nan 8.270 nan 0.000 0.433 138 D N 0.206 120.471 120.400 -0.225 0.000 2.310 138 D HA -0.058 4.586 4.640 0.007 0.000 0.212 138 D C 0.884 177.044 176.300 -0.235 0.000 0.965 138 D CA 0.804 54.576 54.000 -0.381 0.000 0.879 138 D CB 0.152 40.641 40.800 -0.518 0.000 0.921 138 D HN 0.229 nan 8.370 nan 0.000 0.510 139 A N -0.273 122.427 122.820 -0.200 0.000 2.465 139 A HA 0.234 4.558 4.320 0.007 0.000 0.255 139 A C 0.563 178.068 177.584 -0.132 0.000 1.274 139 A CA -0.114 51.904 52.037 -0.030 0.000 0.920 139 A CB 0.363 19.345 19.000 -0.031 0.000 1.033 139 A HN -0.036 nan 8.150 nan 0.000 0.516 140 T N 0.164 114.452 114.554 -0.444 0.000 2.829 140 T HA 0.686 5.040 4.350 0.007 0.000 0.280 140 T C -1.102 173.269 174.700 -0.548 0.000 0.999 140 T CA 0.016 61.899 62.100 -0.362 0.000 0.983 140 T CB 0.815 69.363 68.868 -0.533 0.000 0.968 140 T HN 0.152 nan 8.240 nan 0.000 0.446 141 F N 1.126 121.199 119.950 0.205 0.000 2.613 141 F HA 0.569 5.100 4.527 0.007 0.000 0.314 141 F C 0.133 176.180 175.800 0.412 0.000 1.075 141 F CA -1.217 56.981 58.000 0.330 0.000 0.945 141 F CB 2.052 41.265 39.000 0.355 0.000 1.310 141 F HN 0.258 nan 8.300 nan 0.000 0.467 142 K N 2.538 123.305 120.400 0.611 0.000 2.235 142 K HA 0.584 4.908 4.320 0.007 0.000 0.266 142 K C -1.000 175.837 176.600 0.394 0.000 0.980 142 K CA -0.412 56.102 56.287 0.379 0.000 0.849 142 K CB 0.888 33.542 32.500 0.257 0.000 1.098 142 K HN 0.632 nan 8.250 nan 0.000 0.445 143 I N 5.747 126.502 120.570 0.308 0.000 2.452 143 I HA 0.086 4.260 4.170 0.007 0.000 0.287 143 I C -0.022 176.206 176.117 0.186 0.000 1.079 143 I CA -0.393 61.108 61.300 0.335 0.000 1.387 143 I CB 0.592 38.768 38.000 0.292 0.000 1.404 143 I HN 0.430 nan 8.210 nan 0.000 0.522 144 I N 6.263 126.922 120.570 0.148 0.000 2.337 144 I HA 0.214 4.389 4.170 0.007 0.000 0.285 144 I C 0.701 176.844 176.117 0.044 0.000 1.041 144 I CA 0.112 61.476 61.300 0.107 0.000 1.199 144 I CB 0.651 38.748 38.000 0.163 0.000 1.370 144 I HN 0.509 nan 8.210 nan 0.000 0.470 145 S N 0.000 115.728 115.700 0.047 0.000 2.498 145 S HA 0.000 4.474 4.470 0.007 0.000 0.327 145 S CA 0.000 58.222 58.200 0.037 0.000 1.107 145 S CB 0.000 63.228 63.200 0.046 0.000 0.593 145 S HN 0.000 nan 8.310 nan 0.000 0.517