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 2ff3_1_A DATA FIRST_RESID 28 DATA SEQUENCE EHPEFLKAGK EPGLQIWRVE KFDLVPVPTN LYGDFFTGDA YVILKTVQLR DATA SEQUENCE NGNLQYDLHY WLGNECSQDE SGAAAIFTVQ LDDYLNGRAV QHREVQGFES DATA SEQUENCE ATFLGYFKSG LKYKKGGVAS GFKHV 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 28 E HA 0.000 nan 4.350 nan 0.000 0.291 28 E C 0.000 176.548 176.600 -0.087 0.000 1.382 28 E CA 0.000 56.379 56.400 -0.035 0.000 0.976 28 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 29 H N 2.183 121.074 119.070 -0.299 0.000 2.886 29 H HA 0.072 4.626 4.556 -0.003 0.000 0.329 29 H C -1.806 173.459 175.328 -0.105 0.000 1.044 29 H CA -0.840 55.050 56.048 -0.264 0.000 1.456 29 H CB 1.367 30.824 29.762 -0.510 0.000 1.464 29 H HN -0.058 nan 8.280 nan 0.000 0.573 30 P HA -0.239 nan 4.420 nan 0.000 0.216 30 P C 1.001 178.395 177.300 0.156 0.000 1.154 30 P CA 1.395 64.480 63.100 -0.025 0.000 0.865 30 P CB 0.335 31.970 31.700 -0.107 0.000 0.789 31 E N -1.916 118.504 120.200 0.366 0.000 2.208 31 E HA -0.075 4.273 4.350 -0.003 0.000 0.193 31 E C 1.914 178.585 176.600 0.118 0.000 0.988 31 E CA 0.750 57.331 56.400 0.301 0.000 0.828 31 E CB -0.730 29.091 29.700 0.202 0.000 0.763 31 E HN 0.297 nan 8.360 nan 0.000 0.478 32 F N 0.751 120.564 119.950 -0.229 0.000 2.134 32 F HA -0.159 4.366 4.527 -0.003 0.000 0.299 32 F C 2.154 177.727 175.800 -0.379 0.000 1.097 32 F CA 0.608 58.278 58.000 -0.551 0.000 1.264 32 F CB -0.614 37.864 39.000 -0.870 0.000 1.001 32 F HN 0.035 nan 8.300 nan 0.000 0.479 33 L N 0.121 121.372 121.223 0.046 0.000 2.127 33 L HA -0.213 4.126 4.340 -0.003 0.000 0.211 33 L C 2.068 179.040 176.870 0.169 0.000 1.089 33 L CA 1.720 56.652 54.840 0.154 0.000 0.757 33 L CB -1.030 41.107 42.059 0.130 0.000 0.899 33 L HN 0.107 nan 8.230 nan 0.000 0.434 34 K N -0.850 119.648 120.400 0.163 0.000 2.400 34 K HA 0.215 4.533 4.320 -0.003 0.000 0.194 34 K C 0.782 177.517 176.600 0.225 0.000 1.033 34 K CA 0.284 56.685 56.287 0.191 0.000 1.021 34 K CB 0.114 32.743 32.500 0.216 0.000 0.808 34 K HN 0.226 nan 8.250 nan 0.000 0.505 35 A N 1.165 124.104 122.820 0.198 0.000 2.451 35 A HA 0.404 4.722 4.320 -0.003 0.000 0.266 35 A C 0.957 178.628 177.584 0.145 0.000 1.119 35 A CA 0.545 52.706 52.037 0.207 0.000 0.786 35 A CB -0.371 18.591 19.000 -0.063 0.000 1.061 35 A HN 0.459 nan 8.150 nan 0.000 0.503 36 G N 2.475 111.388 108.800 0.188 0.000 2.246 36 G HA2 -0.237 3.722 3.960 -0.003 0.000 0.273 36 G HA3 -0.237 3.722 3.960 -0.003 0.000 0.273 36 G C 0.736 175.816 174.900 0.299 0.000 1.055 36 G CA 0.598 45.854 45.100 0.260 0.000 0.851 36 G HN 0.766 nan 8.290 nan 0.000 0.500 37 K N -0.102 120.420 120.400 0.205 0.000 2.186 37 K HA 0.055 4.373 4.320 -0.003 0.000 0.202 37 K C 1.231 177.910 176.600 0.132 0.000 1.052 37 K CA 1.622 58.007 56.287 0.164 0.000 0.965 37 K CB 0.296 32.875 32.500 0.130 0.000 0.746 37 K HN 0.913 nan 8.250 nan 0.000 0.457 38 E N 0.375 120.645 120.200 0.117 0.000 2.429 38 E HA 0.380 4.728 4.350 -0.003 0.000 0.276 38 E C -2.998 173.639 176.600 0.063 0.000 0.953 38 E CA -2.562 53.881 56.400 0.072 0.000 0.787 38 E CB 1.460 31.187 29.700 0.045 0.000 1.307 38 E HN -0.299 nan 8.360 nan 0.000 0.458 39 P HA 0.271 nan 4.420 nan 0.000 0.266 39 P C -0.048 177.246 177.300 -0.010 0.000 1.193 39 P CA 1.005 64.106 63.100 0.002 0.000 0.770 39 P CB 0.607 32.298 31.700 -0.016 0.000 0.836 40 G N 0.710 109.490 108.800 -0.033 0.000 2.302 40 G HA2 0.224 4.182 3.960 -0.003 0.000 0.276 40 G HA3 0.224 4.182 3.960 -0.003 0.000 0.276 40 G C -2.373 172.470 174.900 -0.095 0.000 1.316 40 G CA -0.771 44.292 45.100 -0.061 0.000 0.988 40 G HN 0.629 nan 8.290 nan 0.000 0.479 41 L N 0.206 121.375 121.223 -0.091 0.000 2.362 41 L HA 0.812 5.151 4.340 -0.003 0.000 0.275 41 L C -0.235 176.617 176.870 -0.030 0.000 0.998 41 L CA -0.361 54.401 54.840 -0.131 0.000 0.820 41 L CB 1.921 43.851 42.059 -0.215 0.000 1.270 41 L HN 0.700 nan 8.230 nan 0.000 0.415 42 Q N 4.995 124.701 119.800 -0.157 0.000 2.353 42 Q HA 0.687 5.026 4.340 -0.003 0.000 0.268 42 Q C -1.427 174.211 176.000 -0.603 0.000 1.045 42 Q CA -0.443 55.131 55.803 -0.381 0.000 0.811 42 Q CB 2.853 31.267 28.738 -0.540 0.000 1.305 42 Q HN 0.570 nan 8.270 nan 0.000 0.447 43 I N 1.601 121.715 120.570 -0.760 0.000 2.498 43 I HA 0.494 4.662 4.170 -0.003 0.000 0.290 43 I C -0.899 174.944 176.117 -0.456 0.000 1.032 43 I CA -0.740 60.248 61.300 -0.521 0.000 1.073 43 I CB 1.502 39.089 38.000 -0.689 0.000 1.251 43 I HN 0.397 nan 8.210 nan 0.000 0.426 44 W N 4.428 125.824 121.300 0.161 0.000 2.781 44 W HA 0.561 5.220 4.660 -0.002 0.000 0.345 44 W C -0.250 176.417 176.519 0.247 0.000 1.085 44 W CA -0.807 56.630 57.345 0.153 0.000 1.198 44 W CB 2.208 31.689 29.460 0.036 0.000 1.423 44 W HN 0.339 nan 8.180 nan 0.000 0.532 45 R N 1.063 121.781 120.500 0.364 0.000 2.460 45 R HA 0.481 4.819 4.340 -0.003 0.000 0.303 45 R C -0.824 175.519 176.300 0.071 0.000 0.968 45 R CA -0.521 55.633 56.100 0.090 0.000 0.889 45 R CB 1.653 31.931 30.300 -0.037 0.000 1.123 45 R HN 0.279 nan 8.270 nan 0.000 0.455 46 V N 4.647 124.578 119.914 0.029 0.000 2.450 46 V HA 0.051 4.169 4.120 -0.003 0.000 0.281 46 V C -0.146 175.940 176.094 -0.014 0.000 1.019 46 V CA 0.655 63.001 62.300 0.076 0.000 1.062 46 V CB 0.681 32.573 31.823 0.116 0.000 0.979 46 V HN 0.797 nan 8.190 nan 0.000 0.477 47 E N 4.985 125.195 120.200 0.016 0.000 2.279 47 E HA 0.360 4.708 4.350 -0.003 0.000 0.252 47 E C -0.512 176.072 176.600 -0.028 0.000 0.894 47 E CA -0.803 55.582 56.400 -0.024 0.000 0.785 47 E CB 1.169 30.876 29.700 0.012 0.000 1.237 47 E HN 0.554 nan 8.360 nan 0.000 0.418 48 K N 2.425 122.736 120.400 -0.148 0.000 3.451 48 K HA -0.240 4.078 4.320 -0.003 0.000 0.273 48 K C -0.652 175.926 176.600 -0.036 0.000 0.944 48 K CA 0.625 56.786 56.287 -0.209 0.000 0.734 48 K CB -1.504 30.963 32.500 -0.055 0.000 1.437 48 K HN 0.790 nan 8.250 nan 0.000 0.454 49 F N -2.998 116.971 119.950 0.032 0.000 2.953 49 F HA -0.296 4.229 4.527 -0.003 0.000 0.292 49 F C 0.558 176.512 175.800 0.256 0.000 0.747 49 F CA 1.031 59.072 58.000 0.068 0.000 1.222 49 F CB -0.859 38.137 39.000 -0.006 0.000 1.457 49 F HN 0.437 nan 8.300 nan 0.000 0.383 50 D N 0.362 120.983 120.400 0.369 0.000 2.490 50 D HA 0.568 5.206 4.640 -0.003 0.000 0.232 50 D C -0.808 175.522 176.300 0.051 0.000 1.053 50 D CA -0.413 53.760 54.000 0.288 0.000 0.914 50 D CB 1.616 42.537 40.800 0.201 0.000 1.431 50 D HN 0.050 nan 8.370 nan 0.000 0.483 51 L N 2.387 123.415 121.223 -0.325 0.000 2.255 51 L HA 0.413 4.751 4.340 -0.003 0.000 0.289 51 L C -0.783 176.089 176.870 0.002 0.000 1.046 51 L CA -0.735 53.850 54.840 -0.426 0.000 0.816 51 L CB 1.205 42.655 42.059 -1.016 0.000 1.197 51 L HN 0.168 nan 8.230 nan 0.000 0.427 52 V N 5.907 125.917 119.914 0.160 0.000 2.417 52 V HA 0.368 4.486 4.120 -0.003 0.000 0.291 52 V C -2.026 174.281 176.094 0.355 0.000 1.024 52 V CA -1.879 60.567 62.300 0.243 0.000 0.861 52 V CB 1.660 33.575 31.823 0.154 0.000 0.985 52 V HN 0.592 nan 8.190 nan 0.000 0.436 53 P HA 0.081 nan 4.420 nan 0.000 0.265 53 P C -0.423 176.951 177.300 0.122 0.000 1.193 53 P CA 0.176 63.380 63.100 0.173 0.000 0.765 53 P CB 0.880 32.662 31.700 0.135 0.000 0.823 54 V N 6.149 126.115 119.914 0.086 0.000 2.498 54 V HA 0.181 4.300 4.120 -0.003 0.000 0.279 54 V C -1.835 174.355 176.094 0.159 0.000 1.048 54 V CA -1.728 60.663 62.300 0.152 0.000 0.967 54 V CB 0.465 32.374 31.823 0.143 0.000 0.988 54 V HN 0.529 nan 8.190 nan 0.000 0.473 55 P HA 0.036 nan 4.420 nan 0.000 0.262 55 P C 1.039 178.298 177.300 -0.067 0.000 1.182 55 P CA 0.399 63.505 63.100 0.009 0.000 0.761 55 P CB 0.406 32.110 31.700 0.006 0.000 0.795 56 T N 1.348 115.728 114.554 -0.290 0.000 2.803 56 T HA -0.137 4.211 4.350 -0.003 0.000 0.269 56 T C 1.486 175.885 174.700 -0.502 0.000 1.052 56 T CA 1.552 63.196 62.100 -0.760 0.000 1.136 56 T CB -0.608 67.887 68.868 -0.621 0.000 0.864 56 T HN 0.602 nan 8.240 nan 0.000 0.467 57 N N 1.505 120.061 118.700 -0.240 0.000 2.459 57 N HA -0.047 4.692 4.740 -0.003 0.000 0.181 57 N C 1.313 176.765 175.510 -0.096 0.000 1.046 57 N CA 0.671 53.631 53.050 -0.150 0.000 0.904 57 N CB -0.348 38.076 38.487 -0.105 0.000 0.964 57 N HN 0.395 nan 8.380 nan 0.000 0.444 58 L N -0.027 121.162 121.223 -0.057 0.000 2.700 58 L HA 0.252 4.590 4.340 -0.003 0.000 0.234 58 L C -0.209 176.640 176.870 -0.035 0.000 1.156 58 L CA -0.511 54.298 54.840 -0.051 0.000 0.946 58 L CB -0.312 41.721 42.059 -0.042 0.000 1.216 58 L HN -0.100 nan 8.230 nan 0.000 0.493 59 Y N 1.217 121.391 120.300 -0.211 0.000 2.632 59 Y HA 0.301 4.850 4.550 -0.003 0.000 0.329 59 Y C 1.464 177.217 175.900 -0.245 0.000 1.174 59 Y CA 0.547 58.514 58.100 -0.222 0.000 1.469 59 Y CB 0.476 38.871 38.460 -0.108 0.000 1.242 59 Y HN 0.258 nan 8.280 nan 0.000 0.540 60 G N 2.530 111.072 108.800 -0.430 0.000 2.232 60 G HA2 -0.218 3.741 3.960 -0.003 0.000 0.226 60 G HA3 -0.218 3.741 3.960 -0.003 0.000 0.226 60 G C -0.333 174.154 174.900 -0.688 0.000 0.996 60 G CA -0.151 44.582 45.100 -0.610 0.000 0.626 60 G HN 0.530 nan 8.290 nan 0.000 0.509 61 D N 1.176 121.179 120.400 -0.661 0.000 2.456 61 D HA 0.528 5.167 4.640 -0.003 0.000 0.219 61 D C -0.321 175.554 176.300 -0.708 0.000 1.126 61 D CA -0.064 53.619 54.000 -0.527 0.000 0.890 61 D CB 0.106 40.676 40.800 -0.383 0.000 1.025 61 D HN 0.186 nan 8.370 nan 0.000 0.511 62 F N 1.130 120.781 119.950 -0.499 0.000 2.410 62 F HA 0.313 4.838 4.527 -0.003 0.000 0.349 62 F C 0.813 176.545 175.800 -0.113 0.000 1.117 62 F CA -0.916 56.751 58.000 -0.555 0.000 1.104 62 F CB 0.725 39.058 39.000 -1.111 0.000 1.122 62 F HN 0.150 nan 8.300 nan 0.000 0.483 63 F N 1.851 122.035 119.950 0.390 0.000 2.543 63 F HA 0.045 4.570 4.527 -0.003 0.000 0.375 63 F C 1.822 177.928 175.800 0.510 0.000 1.075 63 F CA -0.153 58.080 58.000 0.390 0.000 1.225 63 F CB 0.961 40.163 39.000 0.336 0.000 1.099 63 F HN 0.594 nan 8.300 nan 0.000 0.561 64 T N -0.937 113.954 114.554 0.561 0.000 3.072 64 T HA -0.013 4.335 4.350 -0.003 0.000 0.266 64 T C 1.740 176.606 174.700 0.276 0.000 1.127 64 T CA 0.703 63.045 62.100 0.405 0.000 1.107 64 T CB -0.174 68.813 68.868 0.199 0.000 0.910 64 T HN 0.711 nan 8.240 nan 0.000 0.513 65 G N 0.265 109.235 108.800 0.283 0.000 3.141 65 G HA2 0.304 4.262 3.960 -0.003 0.000 0.218 65 G HA3 0.304 4.262 3.960 -0.003 0.000 0.218 65 G C -0.393 174.577 174.900 0.116 0.000 1.170 65 G CA -0.334 44.849 45.100 0.137 0.000 0.769 65 G HN 0.399 nan 8.290 nan 0.000 0.546 66 D N -0.814 119.733 120.400 0.245 0.000 2.531 66 D HA 0.699 5.337 4.640 -0.003 0.000 0.244 66 D C -0.492 175.950 176.300 0.237 0.000 1.090 66 D CA -0.275 53.813 54.000 0.146 0.000 0.989 66 D CB 2.009 42.842 40.800 0.055 0.000 1.433 66 D HN 0.084 nan 8.370 nan 0.000 0.492 67 A N 0.433 123.291 122.820 0.063 0.000 2.374 67 A HA 0.752 5.070 4.320 -0.003 0.000 0.317 67 A C -1.634 176.024 177.584 0.123 0.000 1.094 67 A CA -0.485 51.688 52.037 0.227 0.000 0.765 67 A CB 0.867 19.958 19.000 0.152 0.000 1.268 67 A HN 0.464 nan 8.150 nan 0.000 0.438 68 Y N -0.235 120.385 120.300 0.532 0.000 2.576 68 Y HA 0.580 5.128 4.550 -0.003 0.000 0.346 68 Y C -0.164 176.043 175.900 0.512 0.000 1.018 68 Y CA -0.913 57.502 58.100 0.525 0.000 1.050 68 Y CB 2.363 41.215 38.460 0.653 0.000 1.280 68 Y HN 0.416 nan 8.280 nan 0.000 0.474 69 V N 3.773 124.080 119.914 0.655 0.000 2.448 69 V HA 0.477 4.595 4.120 -0.003 0.000 0.295 69 V C -0.856 175.636 176.094 0.664 0.000 1.025 69 V CA -0.647 62.015 62.300 0.603 0.000 0.859 69 V CB 1.394 33.480 31.823 0.438 0.000 0.988 69 V HN 0.470 nan 8.190 nan 0.000 0.431 70 I N 5.771 126.717 120.570 0.626 0.000 2.436 70 I HA 0.495 4.663 4.170 -0.003 0.000 0.289 70 I C -0.689 175.733 176.117 0.508 0.000 1.010 70 I CA -0.368 61.250 61.300 0.531 0.000 1.098 70 I CB 1.765 40.177 38.000 0.686 0.000 1.266 70 I HN 0.460 nan 8.210 nan 0.000 0.434 71 L N 6.988 128.430 121.223 0.366 0.000 2.319 71 L HA 0.622 4.960 4.340 -0.003 0.000 0.281 71 L C -0.564 176.379 176.870 0.122 0.000 1.005 71 L CA -0.576 54.456 54.840 0.319 0.000 0.828 71 L CB 0.960 43.251 42.059 0.386 0.000 1.227 71 L HN 0.457 nan 8.230 nan 0.000 0.415 72 K N 3.013 123.465 120.400 0.088 0.000 2.263 72 K HA 0.573 4.891 4.320 -0.003 0.000 0.272 72 K C -0.984 175.651 176.600 0.060 0.000 1.033 72 K CA -0.088 56.115 56.287 -0.139 0.000 0.884 72 K CB 1.063 33.233 32.500 -0.550 0.000 1.107 72 K HN 0.688 nan 8.250 nan 0.000 0.460 73 T N 3.721 118.304 114.554 0.048 0.000 2.771 73 T HA 0.445 4.794 4.350 -0.003 0.000 0.281 73 T C -0.985 173.706 174.700 -0.016 0.000 0.982 73 T CA -0.645 61.511 62.100 0.094 0.000 0.978 73 T CB 1.059 70.044 68.868 0.195 0.000 0.930 73 T HN 0.276 nan 8.240 nan 0.000 0.447 74 V N 3.580 123.460 119.914 -0.056 0.000 2.540 74 V HA 0.382 4.501 4.120 -0.003 0.000 0.302 74 V C 0.014 176.062 176.094 -0.076 0.000 1.035 74 V CA -1.014 61.254 62.300 -0.054 0.000 0.873 74 V CB 1.894 33.700 31.823 -0.028 0.000 0.992 74 V HN 0.747 nan 8.190 nan 0.000 0.428 75 Q N 3.420 123.189 119.800 -0.052 0.000 2.271 75 Q HA 0.247 4.585 4.340 -0.003 0.000 0.273 75 Q C -0.963 175.009 176.000 -0.047 0.000 1.051 75 Q CA 0.207 55.981 55.803 -0.049 0.000 0.901 75 Q CB 0.596 29.316 28.738 -0.030 0.000 1.174 75 Q HN 0.513 nan 8.270 nan 0.000 0.385 76 L N 4.296 125.484 121.223 -0.057 0.000 2.375 76 L HA 0.341 4.679 4.340 -0.003 0.000 0.271 76 L C 1.449 178.302 176.870 -0.028 0.000 1.107 76 L CA 0.376 55.190 54.840 -0.043 0.000 0.806 76 L CB 1.098 43.124 42.059 -0.055 0.000 1.146 76 L HN 0.822 nan 8.230 nan 0.000 0.447 77 R N 2.140 122.629 120.500 -0.019 0.000 2.127 77 R HA -0.167 4.172 4.340 -0.003 0.000 0.238 77 R C 1.301 177.594 176.300 -0.012 0.000 1.134 77 R CA 1.802 57.895 56.100 -0.013 0.000 0.975 77 R CB -0.104 30.191 30.300 -0.008 0.000 0.865 77 R HN 0.879 nan 8.270 nan 0.000 0.447 78 N N -1.350 117.341 118.700 -0.014 0.000 2.571 78 N HA -0.036 4.703 4.740 -0.003 0.000 0.189 78 N C 1.027 176.530 175.510 -0.013 0.000 1.154 78 N CA 0.604 53.647 53.050 -0.012 0.000 0.907 78 N CB 0.362 38.842 38.487 -0.011 0.000 0.977 78 N HN 0.351 nan 8.380 nan 0.000 0.449 79 G N 0.495 109.285 108.800 -0.016 0.000 2.317 79 G HA2 -0.310 3.649 3.960 -0.003 0.000 0.227 79 G HA3 -0.310 3.649 3.960 -0.003 0.000 0.227 79 G C 0.102 174.989 174.900 -0.022 0.000 1.042 79 G CA 0.178 45.270 45.100 -0.014 0.000 0.623 79 G HN 0.496 nan 8.290 nan 0.000 0.509 80 N N 0.272 118.953 118.700 -0.031 0.000 2.255 80 N HA 0.599 5.337 4.740 -0.003 0.000 0.253 80 N C 0.137 175.586 175.510 -0.101 0.000 1.313 80 N CA 0.363 53.382 53.050 -0.051 0.000 0.912 80 N CB 0.374 38.831 38.487 -0.050 0.000 1.145 80 N HN 0.442 nan 8.380 nan 0.000 0.511 81 L N -0.066 121.041 121.223 -0.193 0.000 2.362 81 L HA 0.394 4.732 4.340 -0.003 0.000 0.271 81 L C -0.185 176.333 176.870 -0.586 0.000 1.002 81 L CA -0.781 53.843 54.840 -0.360 0.000 0.818 81 L CB 1.826 43.647 42.059 -0.397 0.000 1.298 81 L HN 0.474 nan 8.230 nan 0.000 0.420 82 Q N 2.229 121.769 119.800 -0.434 0.000 2.241 82 Q HA 0.398 4.737 4.340 -0.003 0.000 0.254 82 Q C -1.899 173.908 176.000 -0.323 0.000 0.917 82 Q CA -0.450 55.167 55.803 -0.310 0.000 0.919 82 Q CB 1.158 29.834 28.738 -0.103 0.000 1.237 82 Q HN 0.543 nan 8.270 nan 0.000 0.434 83 Y N 2.353 122.703 120.300 0.083 0.000 2.350 83 Y HA 0.324 4.872 4.550 -0.003 0.000 0.338 83 Y C -1.010 174.975 175.900 0.143 0.000 0.961 83 Y CA -1.021 57.141 58.100 0.103 0.000 1.100 83 Y CB 1.974 40.489 38.460 0.092 0.000 1.179 83 Y HN 0.640 nan 8.280 nan 0.000 0.454 84 D N 3.831 124.448 120.400 0.362 0.000 2.481 84 D HA 0.435 5.073 4.640 -0.003 0.000 0.246 84 D C -1.127 175.412 176.300 0.398 0.000 1.109 84 D CA -0.315 53.914 54.000 0.381 0.000 0.845 84 D CB 1.566 42.671 40.800 0.509 0.000 1.160 84 D HN 0.346 nan 8.370 nan 0.000 0.534 85 L N 3.475 124.866 121.223 0.280 0.000 2.282 85 L HA 0.393 4.732 4.340 -0.003 0.000 0.288 85 L C -0.271 176.763 176.870 0.272 0.000 1.033 85 L CA -0.589 54.434 54.840 0.305 0.000 0.807 85 L CB 0.771 42.952 42.059 0.203 0.000 1.209 85 L HN 0.397 nan 8.230 nan 0.000 0.423 86 H N 3.850 123.206 119.070 0.477 0.000 2.547 86 H HA 0.263 4.818 4.556 -0.003 0.000 0.342 86 H C -1.246 174.322 175.328 0.399 0.000 1.048 86 H CA -0.598 55.686 56.048 0.394 0.000 1.204 86 H CB 1.574 31.567 29.762 0.384 0.000 1.493 86 H HN 0.501 nan 8.280 nan 0.000 0.511 87 Y N 0.440 120.900 120.300 0.268 0.000 2.353 87 Y HA 0.285 4.833 4.550 -0.003 0.000 0.340 87 Y C -0.730 175.283 175.900 0.188 0.000 0.972 87 Y CA -1.381 56.871 58.100 0.254 0.000 1.157 87 Y CB 0.777 39.346 38.460 0.181 0.000 1.157 87 Y HN 0.514 nan 8.280 nan 0.000 0.495 88 W N 7.221 128.596 121.300 0.125 0.000 2.391 88 W HA 0.657 5.316 4.660 -0.002 0.000 0.311 88 W C -1.827 174.736 176.519 0.073 0.000 1.087 88 W CA -1.206 56.097 57.345 -0.069 0.000 1.209 88 W CB 1.103 30.465 29.460 -0.163 0.000 1.273 88 W HN 0.588 nan 8.180 nan 0.000 0.482 89 L N 7.598 128.412 121.223 -0.683 0.000 2.294 89 L HA 0.508 4.847 4.340 -0.003 0.000 0.283 89 L C 0.938 177.215 176.870 -0.989 0.000 1.015 89 L CA -1.045 53.478 54.840 -0.528 0.000 0.831 89 L CB 0.920 42.804 42.059 -0.292 0.000 1.217 89 L HN 0.623 nan 8.230 nan 0.000 0.420 90 G N 0.941 109.326 108.800 -0.692 0.000 2.491 90 G HA2 -0.050 3.908 3.960 -0.003 0.000 0.242 90 G HA3 -0.050 3.908 3.960 -0.003 0.000 0.242 90 G C 0.726 175.461 174.900 -0.274 0.000 1.266 90 G CA -0.249 44.550 45.100 -0.501 0.000 0.844 90 G HN 0.777 nan 8.290 nan 0.000 0.571 91 N N 0.677 119.243 118.700 -0.224 0.000 2.192 91 N HA -0.143 4.596 4.740 -0.003 0.000 0.188 91 N C 1.594 177.068 175.510 -0.060 0.000 1.013 91 N CA 1.760 54.734 53.050 -0.127 0.000 0.863 91 N CB 0.132 38.568 38.487 -0.086 0.000 0.990 91 N HN 0.591 nan 8.380 nan 0.000 0.430 92 E N -0.702 119.485 120.200 -0.022 0.000 2.501 92 E HA 0.164 4.512 4.350 -0.003 0.000 0.200 92 E C -0.139 176.463 176.600 0.003 0.000 1.016 92 E CA -0.290 56.111 56.400 0.002 0.000 0.921 92 E CB -0.047 29.669 29.700 0.026 0.000 1.034 92 E HN 0.467 nan 8.360 nan 0.000 0.468 93 C N 0.795 120.091 119.300 -0.007 0.000 2.676 93 C HA 0.549 5.007 4.460 -0.003 0.000 0.416 93 C C 1.096 176.075 174.990 -0.019 0.000 1.299 93 C CA -1.185 57.829 59.018 -0.007 0.000 2.048 93 C CB 0.213 27.952 27.740 -0.002 0.000 2.713 93 C HN 0.357 nan 8.230 nan 0.000 0.624 94 S N 2.031 117.712 115.700 -0.032 0.000 2.632 94 S HA 0.190 4.658 4.470 -0.003 0.000 0.267 94 S C 0.835 175.424 174.600 -0.017 0.000 1.276 94 S CA -0.016 58.176 58.200 -0.013 0.000 0.998 94 S CB 1.005 64.192 63.200 -0.021 0.000 0.953 94 S HN 0.996 nan 8.310 nan 0.000 0.547 95 Q N 0.966 120.806 119.800 0.066 0.000 2.135 95 Q HA -0.245 4.093 4.340 -0.003 0.000 0.204 95 Q C 1.595 177.594 176.000 -0.002 0.000 0.981 95 Q CA 2.189 58.052 55.803 0.100 0.000 0.856 95 Q CB -0.402 28.480 28.738 0.239 0.000 0.902 95 Q HN 0.932 nan 8.270 nan 0.000 0.425 96 D N -0.396 119.854 120.400 -0.249 0.000 2.178 96 D HA -0.223 4.415 4.640 -0.003 0.000 0.201 96 D C 1.197 177.276 176.300 -0.369 0.000 0.980 96 D CA 1.380 55.017 54.000 -0.605 0.000 0.842 96 D CB -0.215 39.708 40.800 -1.462 0.000 0.948 96 D HN 0.506 nan 8.370 nan 0.000 0.472 97 E N 0.602 120.640 120.200 -0.269 0.000 2.076 97 E HA -0.098 4.250 4.350 -0.003 0.000 0.190 97 E C 2.482 179.051 176.600 -0.052 0.000 0.979 97 E CA 1.302 57.605 56.400 -0.160 0.000 0.807 97 E CB 0.076 29.702 29.700 -0.124 0.000 0.761 97 E HN 0.406 nan 8.360 nan 0.000 0.454 98 S N 0.496 116.178 115.700 -0.030 0.000 2.368 98 S HA -0.071 4.397 4.470 -0.003 0.000 0.224 98 S C 2.234 176.838 174.600 0.007 0.000 1.029 98 S CA 0.891 59.105 58.200 0.023 0.000 0.988 98 S CB -0.769 62.442 63.200 0.018 0.000 0.838 98 S HN 0.305 nan 8.310 nan 0.000 0.462 99 G N 1.880 110.664 108.800 -0.026 0.000 2.459 99 G HA2 -0.003 3.955 3.960 -0.003 0.000 0.217 99 G HA3 -0.003 3.955 3.960 -0.003 0.000 0.217 99 G C 1.705 176.535 174.900 -0.116 0.000 1.183 99 G CA 1.019 46.090 45.100 -0.048 0.000 0.776 99 G HN 0.774 nan 8.290 nan 0.000 0.552 100 A N 1.149 123.888 122.820 -0.136 0.000 1.902 100 A HA 0.251 4.570 4.320 -0.003 0.000 0.217 100 A C 2.836 180.300 177.584 -0.201 0.000 1.181 100 A CA 2.334 54.202 52.037 -0.281 0.000 0.623 100 A CB -0.845 18.031 19.000 -0.207 0.000 0.818 100 A HN 0.853 nan 8.150 nan 0.000 0.443 101 A N -0.080 122.755 122.820 0.024 0.000 1.908 101 A HA 0.107 4.425 4.320 -0.003 0.000 0.218 101 A C 2.518 180.056 177.584 -0.077 0.000 1.181 101 A CA 2.283 54.413 52.037 0.155 0.000 0.627 101 A CB -1.054 18.092 19.000 0.243 0.000 0.818 101 A HN 1.075 nan 8.150 nan 0.000 0.445 102 A N -0.115 122.534 122.820 -0.285 0.000 1.877 102 A HA -0.081 4.237 4.320 -0.003 0.000 0.216 102 A C 2.143 179.507 177.584 -0.367 0.000 1.186 102 A CA 1.584 53.248 52.037 -0.621 0.000 0.620 102 A CB -0.614 18.134 19.000 -0.421 0.000 0.822 102 A HN 0.503 nan 8.150 nan 0.000 0.443 103 I N -1.737 118.676 120.570 -0.261 0.000 2.202 103 I HA -0.232 3.936 4.170 -0.003 0.000 0.242 103 I C 2.314 178.354 176.117 -0.128 0.000 1.091 103 I CA 1.318 62.486 61.300 -0.220 0.000 1.368 103 I CB -0.478 37.358 38.000 -0.274 0.000 1.058 103 I HN 0.347 nan 8.210 nan 0.000 0.410 104 F N 0.874 120.779 119.950 -0.075 0.000 2.154 104 F HA -0.292 4.234 4.527 -0.002 0.000 0.301 104 F C 2.723 178.458 175.800 -0.107 0.000 1.087 104 F CA 1.500 59.466 58.000 -0.056 0.000 1.274 104 F CB -0.681 38.275 39.000 -0.073 0.000 1.009 104 F HN 0.054 nan 8.300 nan 0.000 0.485 105 T N -0.144 114.434 114.554 0.041 0.000 2.674 105 T HA -0.170 4.179 4.350 -0.003 0.000 0.265 105 T C 2.110 176.791 174.700 -0.032 0.000 1.039 105 T CA 1.468 63.552 62.100 -0.026 0.000 1.150 105 T CB -0.578 68.209 68.868 -0.134 0.000 0.864 105 T HN 0.010 nan 8.240 nan 0.000 0.427 106 V N 1.679 121.559 119.914 -0.057 0.000 2.287 106 V HA -0.267 3.851 4.120 -0.003 0.000 0.248 106 V C 2.605 178.721 176.094 0.037 0.000 1.053 106 V CA 1.820 64.107 62.300 -0.022 0.000 1.027 106 V CB -0.765 31.032 31.823 -0.044 0.000 0.646 106 V HN 0.539 nan 8.190 nan 0.000 0.447 107 Q N -0.990 118.865 119.800 0.090 0.000 2.079 107 Q HA -0.185 4.154 4.340 -0.003 0.000 0.200 107 Q C 2.271 178.421 176.000 0.249 0.000 0.974 107 Q CA 1.319 57.252 55.803 0.217 0.000 0.840 107 Q CB -0.272 28.670 28.738 0.340 0.000 0.898 107 Q HN 0.415 nan 8.270 nan 0.000 0.430 108 L N 1.284 122.497 121.223 -0.016 0.000 2.056 108 L HA -0.179 4.159 4.340 -0.003 0.000 0.207 108 L C 1.936 178.752 176.870 -0.091 0.000 1.078 108 L CA 1.803 56.440 54.840 -0.340 0.000 0.749 108 L CB -0.665 41.070 42.059 -0.539 0.000 0.901 108 L HN 0.195 nan 8.230 nan 0.000 0.433 109 D N -0.588 119.792 120.400 -0.032 0.000 2.097 109 D HA -0.205 4.433 4.640 -0.003 0.000 0.195 109 D C 1.657 177.980 176.300 0.039 0.000 0.989 109 D CA 1.293 55.295 54.000 0.003 0.000 0.827 109 D CB 0.063 40.871 40.800 0.014 0.000 0.966 109 D HN 0.294 nan 8.370 nan 0.000 0.456 110 D N -0.757 119.685 120.400 0.071 0.000 2.116 110 D HA -0.212 4.426 4.640 -0.003 0.000 0.193 110 D C 1.915 178.283 176.300 0.113 0.000 0.998 110 D CA 0.819 54.871 54.000 0.087 0.000 0.836 110 D CB -0.738 40.124 40.800 0.103 0.000 0.951 110 D HN 0.377 nan 8.370 nan 0.000 0.449 111 Y N 0.983 121.315 120.300 0.054 0.000 2.256 111 Y HA -0.095 4.453 4.550 -0.003 0.000 0.288 111 Y C 1.621 177.524 175.900 0.004 0.000 1.155 111 Y CA 1.147 59.291 58.100 0.073 0.000 1.203 111 Y CB -0.144 38.419 38.460 0.172 0.000 0.980 111 Y HN -0.077 nan 8.280 nan 0.000 0.530 112 L N 1.205 122.418 121.223 -0.018 0.000 2.737 112 L HA 0.104 4.442 4.340 -0.003 0.000 0.236 112 L C -0.081 176.781 176.870 -0.013 0.000 1.219 112 L CA 0.342 55.123 54.840 -0.097 0.000 1.021 112 L CB -1.045 40.881 42.059 -0.222 0.000 1.291 112 L HN 0.323 nan 8.230 nan 0.000 0.470 113 N N -0.005 118.676 118.700 -0.032 0.000 2.747 113 N HA -0.228 4.511 4.740 -0.003 0.000 0.249 113 N C 1.062 176.590 175.510 0.030 0.000 1.107 113 N CA 0.537 53.586 53.050 -0.002 0.000 0.707 113 N CB -1.261 37.224 38.487 -0.002 0.000 1.054 113 N HN 0.609 nan 8.380 nan 0.000 0.555 114 G N -0.828 107.994 108.800 0.037 0.000 2.184 114 G HA2 -0.425 3.534 3.960 -0.003 0.000 0.264 114 G HA3 -0.425 3.534 3.960 -0.003 0.000 0.264 114 G C 0.856 175.795 174.900 0.065 0.000 0.975 114 G CA 0.714 45.840 45.100 0.043 0.000 0.642 114 G HN 0.542 nan 8.290 nan 0.000 0.536 115 R N 0.442 121.004 120.500 0.104 0.000 2.275 115 R HA 0.462 4.801 4.340 -0.003 0.000 0.199 115 R C 1.718 178.132 176.300 0.190 0.000 0.989 115 R CA 0.658 56.847 56.100 0.147 0.000 1.016 115 R CB 0.089 30.504 30.300 0.192 0.000 0.918 115 R HN 0.591 nan 8.270 nan 0.000 0.473 116 A N 0.903 123.831 122.820 0.181 0.000 2.371 116 A HA 0.348 4.666 4.320 -0.003 0.000 0.257 116 A C -0.053 177.587 177.584 0.093 0.000 1.089 116 A CA -0.362 51.785 52.037 0.184 0.000 0.794 116 A CB 0.750 19.830 19.000 0.133 0.000 1.029 116 A HN -0.004 nan 8.150 nan 0.000 0.488 117 V N 3.155 123.118 119.914 0.081 0.000 2.407 117 V HA 0.231 4.349 4.120 -0.003 0.000 0.278 117 V C 0.171 176.133 176.094 -0.221 0.000 1.037 117 V CA -0.319 61.946 62.300 -0.057 0.000 0.900 117 V CB 1.062 32.871 31.823 -0.022 0.000 0.983 117 V HN 0.970 nan 8.190 nan 0.000 0.459 118 Q N 4.256 123.887 119.800 -0.281 0.000 2.241 118 Q HA 0.502 4.841 4.340 -0.003 0.000 0.254 118 Q C -1.009 174.723 176.000 -0.446 0.000 0.917 118 Q CA -0.475 55.211 55.803 -0.196 0.000 0.919 118 Q CB 1.469 30.210 28.738 0.005 0.000 1.237 118 Q HN 0.713 nan 8.270 nan 0.000 0.434 119 H N 1.577 120.624 119.070 -0.037 0.000 2.689 119 H HA 0.298 4.853 4.556 -0.003 0.000 0.346 119 H C -0.933 174.183 175.328 -0.353 0.000 1.037 119 H CA -0.644 55.310 56.048 -0.156 0.000 1.234 119 H CB 1.769 31.354 29.762 -0.295 0.000 1.572 119 H HN 0.445 nan 8.280 nan 0.000 0.524 120 R N 2.422 122.686 120.500 -0.393 0.000 2.221 120 R HA 0.130 4.468 4.340 -0.003 0.000 0.327 120 R C -0.735 175.286 176.300 -0.466 0.000 1.033 120 R CA -0.390 55.178 56.100 -0.886 0.000 0.887 120 R CB 0.559 30.521 30.300 -0.564 0.000 1.057 120 R HN 0.555 nan 8.270 nan 0.000 0.455 121 E N 4.474 124.368 120.200 -0.510 0.000 2.145 121 E HA 0.188 4.537 4.350 -0.003 0.000 0.262 121 E C -0.934 175.373 176.600 -0.488 0.000 0.883 121 E CA -0.638 55.522 56.400 -0.400 0.000 0.748 121 E CB 2.113 31.474 29.700 -0.565 0.000 1.140 121 E HN 0.286 nan 8.360 nan 0.000 0.417 122 V N 3.065 122.775 119.914 -0.340 0.000 2.439 122 V HA 0.106 4.224 4.120 -0.003 0.000 0.282 122 V C 0.662 176.586 176.094 -0.284 0.000 1.039 122 V CA -0.717 61.364 62.300 -0.366 0.000 0.913 122 V CB 1.527 33.236 31.823 -0.189 0.000 0.983 122 V HN 0.630 nan 8.190 nan 0.000 0.460 123 Q N 3.228 122.674 119.800 -0.589 0.000 2.398 123 Q HA 0.094 4.433 4.340 -0.003 0.000 0.329 123 Q C 1.200 177.175 176.000 -0.041 0.000 1.079 123 Q CA 1.332 56.929 55.803 -0.343 0.000 1.041 123 Q CB 0.037 28.424 28.738 -0.585 0.000 1.084 123 Q HN 1.257 nan 8.270 nan 0.000 0.386 124 G N 3.596 112.440 108.800 0.073 0.000 2.176 124 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.253 124 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.253 124 G C 0.052 174.592 174.900 -0.598 0.000 0.979 124 G CA 0.243 45.232 45.100 -0.186 0.000 0.641 124 G HN 0.660 nan 8.290 nan 0.000 0.530 125 F N 0.920 120.888 119.950 0.030 0.000 2.856 125 F HA 0.382 4.908 4.527 -0.002 0.000 0.333 125 F C 0.557 176.357 175.800 0.000 0.000 1.200 125 F CA -0.726 57.274 58.000 -0.000 0.000 1.128 125 F CB 0.601 39.573 39.000 -0.046 0.000 1.172 125 F HN 0.026 nan 8.300 nan 0.000 0.511 126 E N 1.058 121.354 120.200 0.160 0.000 2.415 126 E HA 0.214 4.562 4.350 -0.003 0.000 0.262 126 E C 0.578 177.255 176.600 0.130 0.000 1.038 126 E CA -0.113 56.373 56.400 0.143 0.000 0.921 126 E CB 0.455 30.337 29.700 0.303 0.000 0.950 126 E HN 0.228 nan 8.360 nan 0.000 0.438 127 S N 1.420 117.182 115.700 0.103 0.000 2.579 127 S HA 0.225 4.694 4.470 -0.003 0.000 0.275 127 S C 1.215 175.851 174.600 0.059 0.000 1.345 127 S CA -0.291 57.956 58.200 0.077 0.000 1.031 127 S CB 1.345 64.580 63.200 0.060 0.000 0.892 127 S HN 0.616 nan 8.310 nan 0.000 0.529 128 A N 1.971 124.804 122.820 0.021 0.000 1.917 128 A HA -0.111 4.208 4.320 -0.003 0.000 0.219 128 A C 2.527 180.060 177.584 -0.085 0.000 1.182 128 A CA 2.396 54.425 52.037 -0.014 0.000 0.633 128 A CB -2.058 16.938 19.000 -0.007 0.000 0.819 128 A HN 1.255 nan 8.150 nan 0.000 0.448 129 T N -3.264 111.221 114.554 -0.115 0.000 2.821 129 T HA -0.170 4.178 4.350 -0.003 0.000 0.267 129 T C 1.721 175.988 174.700 -0.722 0.000 1.046 129 T CA 1.606 63.547 62.100 -0.264 0.000 1.139 129 T CB -0.500 68.288 68.868 -0.133 0.000 0.871 129 T HN 0.342 nan 8.240 nan 0.000 0.454 130 F N 2.072 121.577 119.950 -0.742 0.000 2.075 130 F HA 0.132 4.658 4.527 -0.002 0.000 0.297 130 F C 2.045 177.572 175.800 -0.455 0.000 1.113 130 F CA 1.170 58.617 58.000 -0.921 0.000 1.218 130 F CB -0.483 38.271 39.000 -0.410 0.000 0.984 130 F HN 0.103 nan 8.300 nan 0.000 0.472 131 L N -0.116 121.038 121.223 -0.115 0.000 2.127 131 L HA -0.172 4.166 4.340 -0.003 0.000 0.211 131 L C 2.736 179.563 176.870 -0.072 0.000 1.089 131 L CA 1.240 56.069 54.840 -0.018 0.000 0.757 131 L CB -1.594 40.481 42.059 0.027 0.000 0.899 131 L HN 0.348 nan 8.230 nan 0.000 0.434 132 G N -1.000 107.674 108.800 -0.210 0.000 2.479 132 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.220 132 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.220 132 G C 1.195 176.012 174.900 -0.138 0.000 1.115 132 G CA 0.358 45.361 45.100 -0.161 0.000 0.757 132 G HN 0.295 nan 8.290 nan 0.000 0.560 133 Y N -0.181 119.889 120.300 -0.384 0.000 2.439 133 Y HA 0.214 4.763 4.550 -0.003 0.000 0.292 133 Y C 0.459 175.892 175.900 -0.777 0.000 1.130 133 Y CA -0.957 56.732 58.100 -0.684 0.000 1.254 133 Y CB -0.461 37.329 38.460 -1.116 0.000 1.000 133 Y HN 0.122 nan 8.280 nan 0.000 0.554 134 F N 0.314 120.212 119.950 -0.086 0.000 2.308 134 F HA 0.381 4.906 4.527 -0.003 0.000 0.370 134 F C 1.090 176.841 175.800 -0.081 0.000 1.100 134 F CA -1.146 56.796 58.000 -0.097 0.000 1.108 134 F CB 1.013 39.925 39.000 -0.147 0.000 1.293 134 F HN -0.361 nan 8.300 nan 0.000 0.478 135 K N 0.492 120.920 120.400 0.045 0.000 2.211 135 K HA -0.078 4.240 4.320 -0.003 0.000 0.203 135 K C 1.578 178.185 176.600 0.010 0.000 1.050 135 K CA 1.011 57.305 56.287 0.011 0.000 0.945 135 K CB -0.346 32.146 32.500 -0.013 0.000 0.732 135 K HN 0.556 nan 8.250 nan 0.000 0.451 136 S N -0.672 115.040 115.700 0.020 0.000 2.597 136 S HA 0.340 4.808 4.470 -0.003 0.000 0.224 136 S C 0.621 175.208 174.600 -0.022 0.000 0.955 136 S CA -0.020 58.175 58.200 -0.008 0.000 0.933 136 S CB -0.058 63.131 63.200 -0.020 0.000 0.788 136 S HN 0.349 nan 8.310 nan 0.000 0.488 137 G N 1.563 110.364 108.800 0.000 0.000 2.862 137 G HA2 -0.135 3.823 3.960 -0.003 0.000 0.686 137 G HA3 -0.135 3.823 3.960 -0.003 0.000 0.686 137 G C -0.572 174.254 174.900 -0.123 0.000 1.134 137 G CA -0.417 44.655 45.100 -0.048 0.000 0.791 137 G HN 0.949 nan 8.290 nan 0.000 0.592 138 L N 1.000 122.088 121.223 -0.226 0.000 2.417 138 L HA 0.822 5.160 4.340 -0.003 0.000 0.268 138 L C 0.385 177.030 176.870 -0.375 0.000 1.158 138 L CA -0.570 54.015 54.840 -0.425 0.000 0.819 138 L CB 0.707 42.376 42.059 -0.650 0.000 1.112 138 L HN 0.909 nan 8.230 nan 0.000 0.458 139 K N 3.055 123.252 120.400 -0.338 0.000 2.385 139 K HA 0.489 4.807 4.320 -0.003 0.000 0.248 139 K C -1.759 174.750 176.600 -0.153 0.000 0.955 139 K CA -0.602 55.492 56.287 -0.321 0.000 0.816 139 K CB 1.178 33.550 32.500 -0.214 0.000 1.250 139 K HN 0.531 nan 8.250 nan 0.000 0.434 140 Y N 0.790 121.066 120.300 -0.040 0.000 2.387 140 Y HA 0.443 4.992 4.550 -0.003 0.000 0.330 140 Y C -0.140 175.759 175.900 -0.002 0.000 1.133 140 Y CA -1.141 56.974 58.100 0.025 0.000 1.152 140 Y CB 2.201 40.727 38.460 0.111 0.000 1.215 140 Y HN 0.614 nan 8.280 nan 0.000 0.466 141 K N 1.534 122.045 120.400 0.184 0.000 2.464 141 K HA 0.483 4.801 4.320 -0.003 0.000 0.253 141 K C -1.401 175.350 176.600 0.252 0.000 0.933 141 K CA -1.330 55.025 56.287 0.113 0.000 0.801 141 K CB 1.963 34.412 32.500 -0.086 0.000 1.271 141 K HN 0.269 nan 8.250 nan 0.000 0.430 142 K N 1.313 121.858 120.400 0.241 0.000 2.355 142 K HA 0.418 4.736 4.320 -0.003 0.000 0.270 142 K C 0.658 177.484 176.600 0.376 0.000 1.003 142 K CA 0.907 57.350 56.287 0.259 0.000 0.957 142 K CB 0.799 33.398 32.500 0.166 0.000 0.939 142 K HN 1.004 nan 8.250 nan 0.000 0.482 143 G N -0.563 108.405 108.800 0.280 0.000 2.466 143 G HA2 0.291 4.249 3.960 -0.003 0.000 0.316 143 G HA3 0.291 4.249 3.960 -0.003 0.000 0.316 143 G C -0.238 174.595 174.900 -0.112 0.000 1.270 143 G CA -0.059 45.108 45.100 0.111 0.000 0.982 143 G HN 1.025 nan 8.290 nan 0.000 0.506 144 G N -2.699 105.744 108.800 -0.595 0.000 2.369 144 G HA2 0.544 4.503 3.960 -0.003 0.000 0.293 144 G HA3 0.544 4.503 3.960 -0.003 0.000 0.293 144 G C -0.579 174.057 174.900 -0.441 0.000 1.301 144 G CA 0.555 45.208 45.100 -0.744 0.000 0.913 144 G HN 2.095 nan 8.290 nan 0.000 0.540 145 V N 0.702 120.433 119.914 -0.306 0.000 2.775 145 V HA 0.618 4.736 4.120 -0.003 0.000 0.299 145 V C 1.256 177.267 176.094 -0.139 0.000 1.062 145 V CA 0.599 62.788 62.300 -0.186 0.000 1.063 145 V CB 0.944 32.687 31.823 -0.134 0.000 0.994 145 V HN 2.168 nan 8.190 nan 0.000 0.483 146 A N 4.769 127.524 122.820 -0.108 0.000 2.406 146 A HA 0.435 4.753 4.320 -0.003 0.000 0.243 146 A C 0.665 178.186 177.584 -0.105 0.000 1.082 146 A CA 0.549 52.535 52.037 -0.085 0.000 0.786 146 A CB 0.226 19.193 19.000 -0.055 0.000 1.029 146 A HN 1.237 nan 8.150 nan 0.000 0.495 147 S N 0.215 115.860 115.700 -0.092 0.000 2.563 147 S HA 0.273 4.742 4.470 -0.003 0.000 0.284 147 S C 1.463 175.967 174.600 -0.160 0.000 1.331 147 S CA 0.182 58.300 58.200 -0.137 0.000 1.047 147 S CB 0.492 63.671 63.200 -0.035 0.000 0.859 147 S HN 1.183 nan 8.310 nan 0.000 0.514 148 G N 3.540 112.111 108.800 -0.382 0.000 2.623 148 G HA2 0.107 4.066 3.960 -0.003 0.000 0.214 148 G HA3 0.107 4.066 3.960 -0.003 0.000 0.214 148 G C 0.344 175.284 174.900 0.067 0.000 1.138 148 G CA -0.361 44.523 45.100 -0.359 0.000 0.794 148 G HN 0.674 nan 8.290 nan 0.000 0.535 149 F N 1.184 121.164 119.950 0.050 0.000 2.518 149 F HA 0.197 4.722 4.527 -0.003 0.000 0.359 149 F C 0.941 176.826 175.800 0.142 0.000 1.118 149 F CA -0.368 57.742 58.000 0.184 0.000 1.287 149 F CB 0.864 39.944 39.000 0.133 0.000 1.132 149 F HN -0.176 nan 8.300 nan 0.000 0.587 150 K N 2.319 122.943 120.400 0.374 0.000 2.234 150 K HA 0.118 4.437 4.320 -0.003 0.000 0.282 150 K C -0.758 175.937 176.600 0.159 0.000 1.039 150 K CA -0.615 55.798 56.287 0.210 0.000 0.928 150 K CB 0.771 33.355 32.500 0.141 0.000 1.039 150 K HN 0.469 nan 8.250 nan 0.000 0.470 151 H N 2.307 121.406 119.070 0.047 0.000 2.690 151 H HA 0.179 4.733 4.556 -0.003 0.000 0.314 151 H C -0.394 174.921 175.328 -0.021 0.000 1.069 151 H CA -0.269 55.778 56.048 -0.001 0.000 1.436 151 H CB 0.438 30.207 29.762 0.013 0.000 1.462 151 H HN 0.211 nan 8.280 nan 0.000 0.511 152 V N 0.000 119.604 119.914 -0.516 0.000 2.409 152 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 152 V CA 0.000 62.039 62.300 -0.435 0.000 1.235 152 V CB 0.000 31.665 31.823 -0.264 0.000 1.184 152 V HN 0.000 nan 8.190 nan 0.000 0.556