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 3fy3_1_A DATA FIRST_RESID 30 DATA SEQUENCE NGIVPDAGHQ GPDVSAVNGG TQVINIVTPN NEGISHNQYQ DFNVGKPGAV DATA SEQUENCE FNNALEAGQS QLAGHLNANS NLNGQAASLI LNEVVSRNPS FLLGQQEVFG DATA SEQUENCE IAAEYVLSNP NGITCDGCGF INTSRSSLVV GNPLFENGQL KGYSTLNNTN DATA SEQUENCE LLSLGKNGLN TTGLLDLIAP RIDSRGKITA AEISAFTGQN TFSQHFDILS DATA SEQUENCE SQKPVSALDS YFFGSMQSGR IRIINTAEGS GVKL 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 30 N HA 0.000 nan 4.740 nan 0.000 0.220 30 N C 0.000 175.488 175.510 -0.036 0.000 1.280 30 N CA 0.000 53.032 53.050 -0.030 0.000 0.885 30 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 31 G N 0.620 109.380 108.800 -0.066 0.000 2.418 31 G HA2 -0.061 3.847 3.960 -0.086 0.000 0.217 31 G HA3 -0.061 3.847 3.960 -0.086 0.000 0.217 31 G C 0.486 175.321 174.900 -0.109 0.000 1.158 31 G CA 0.716 45.770 45.100 -0.077 0.000 0.771 31 G HN 0.429 nan 8.290 nan 0.000 0.545 32 I N 0.925 121.398 120.570 -0.163 0.000 2.336 32 I HA 0.355 4.473 4.170 -0.086 0.000 0.292 32 I C -0.924 175.206 176.117 0.022 0.000 0.991 32 I CA -0.570 60.629 61.300 -0.168 0.000 1.227 32 I CB 2.340 40.124 38.000 -0.361 0.000 1.366 32 I HN -0.246 nan 8.210 nan 0.000 0.466 33 V N 8.586 128.585 119.914 0.142 0.000 2.380 33 V HA 0.345 4.414 4.120 -0.086 0.000 0.286 33 V C -2.171 174.086 176.094 0.271 0.000 1.015 33 V CA -1.622 60.774 62.300 0.159 0.000 0.834 33 V CB 1.550 33.437 31.823 0.108 0.000 1.009 33 V HN 0.562 nan 8.190 nan 0.000 0.428 34 P HA 0.178 nan 4.420 nan 0.000 0.274 34 P C -0.498 176.820 177.300 0.029 0.000 1.237 34 P CA -0.167 63.000 63.100 0.111 0.000 0.793 34 P CB 1.127 32.837 31.700 0.017 0.000 0.977 35 D N 0.468 120.834 120.400 -0.057 0.000 2.400 35 D HA 0.184 4.772 4.640 -0.086 0.000 0.238 35 D C 1.335 177.592 176.300 -0.071 0.000 1.157 35 D CA -0.030 53.938 54.000 -0.054 0.000 0.889 35 D CB 0.554 41.297 40.800 -0.096 0.000 1.199 35 D HN 0.309 nan 8.370 nan 0.000 0.436 36 A N 2.563 125.345 122.820 -0.064 0.000 2.066 36 A HA 0.230 4.499 4.320 -0.086 0.000 0.218 36 A C 1.308 178.812 177.584 -0.133 0.000 1.157 36 A CA 1.009 52.999 52.037 -0.078 0.000 0.670 36 A CB -0.687 18.275 19.000 -0.064 0.000 0.804 36 A HN 0.540 nan 8.150 nan 0.000 0.453 37 G N -2.360 106.345 108.800 -0.160 0.000 2.535 37 G HA2 0.308 4.216 3.960 -0.086 0.000 0.282 37 G HA3 0.308 4.216 3.960 -0.086 0.000 0.282 37 G C 0.501 175.254 174.900 -0.245 0.000 1.350 37 G CA -0.221 44.726 45.100 -0.255 0.000 1.039 37 G HN 0.385 nan 8.290 nan 0.000 0.509 38 H N -0.524 118.492 119.070 -0.091 0.000 2.545 38 H HA -0.000 4.504 4.556 -0.087 0.000 0.282 38 H C 1.689 176.938 175.328 -0.131 0.000 1.020 38 H CA 0.814 56.807 56.048 -0.093 0.000 1.243 38 H CB 0.457 30.172 29.762 -0.079 0.000 1.377 38 H HN 0.290 nan 8.280 nan 0.000 0.581 39 Q N 0.152 119.889 119.800 -0.105 0.000 2.220 39 Q HA 0.189 4.477 4.340 -0.086 0.000 0.205 39 Q C 0.852 176.707 176.000 -0.242 0.000 0.865 39 Q CA -0.116 55.554 55.803 -0.222 0.000 0.960 39 Q CB 0.525 28.993 28.738 -0.450 0.000 1.097 39 Q HN 0.251 nan 8.270 nan 0.000 0.493 40 G N 3.422 112.114 108.800 -0.181 0.000 2.327 40 G HA2 0.420 4.328 3.960 -0.086 0.000 0.302 40 G HA3 0.420 4.328 3.960 -0.086 0.000 0.302 40 G C -2.376 172.450 174.900 -0.123 0.000 1.113 40 G CA -0.750 44.230 45.100 -0.199 0.000 0.921 40 G HN -0.030 nan 8.290 nan 0.000 0.425 41 P HA 0.204 nan 4.420 nan 0.000 0.276 41 P C -0.685 176.628 177.300 0.021 0.000 1.261 41 P CA -0.522 62.571 63.100 -0.011 0.000 0.800 41 P CB 1.505 33.242 31.700 0.062 0.000 1.066 42 D N -0.143 120.281 120.400 0.040 0.000 2.308 42 D HA 0.282 4.870 4.640 -0.086 0.000 0.251 42 D C -0.928 175.400 176.300 0.047 0.000 1.127 42 D CA -0.107 53.915 54.000 0.036 0.000 0.876 42 D CB 0.317 41.136 40.800 0.030 0.000 1.176 42 D HN -0.058 nan 8.370 nan 0.000 0.446 43 V N 3.312 123.250 119.914 0.039 0.000 2.531 43 V HA 0.548 4.616 4.120 -0.086 0.000 0.301 43 V C -0.331 175.762 176.094 -0.001 0.000 1.034 43 V CA -0.695 61.621 62.300 0.026 0.000 0.865 43 V CB 1.744 33.603 31.823 0.059 0.000 0.995 43 V HN 0.658 nan 8.190 nan 0.000 0.424 44 S N 2.413 118.098 115.700 -0.024 0.000 2.548 44 S HA 0.876 5.294 4.470 -0.086 0.000 0.286 44 S C -0.226 174.345 174.600 -0.048 0.000 1.098 44 S CA -0.490 57.693 58.200 -0.028 0.000 0.930 44 S CB 2.055 65.241 63.200 -0.023 0.000 1.070 44 S HN 1.085 nan 8.310 nan 0.000 0.480 45 A N 1.531 124.325 122.820 -0.043 0.000 2.312 45 A HA 0.890 5.159 4.320 -0.086 0.000 0.328 45 A C -0.095 177.462 177.584 -0.045 0.000 1.158 45 A CA -0.709 51.297 52.037 -0.052 0.000 0.821 45 A CB 0.561 19.532 19.000 -0.047 0.000 1.170 45 A HN 1.201 nan 8.150 nan 0.000 0.490 46 V N 0.427 120.310 119.914 -0.052 0.000 3.141 46 V HA 0.696 4.764 4.120 -0.086 0.000 0.312 46 V C 0.318 176.387 176.094 -0.042 0.000 1.157 46 V CA -0.355 61.918 62.300 -0.045 0.000 1.041 46 V CB 0.602 32.394 31.823 -0.052 0.000 1.071 46 V HN 1.164 nan 8.190 nan 0.000 0.441 47 N N 0.955 119.634 118.700 -0.035 0.000 1.127 47 N HA -0.245 4.443 4.740 -0.086 0.000 0.124 47 N C 0.920 176.411 175.510 -0.032 0.000 0.690 47 N CA 1.984 55.015 53.050 -0.032 0.000 0.874 47 N CB -1.219 37.247 38.487 -0.035 0.000 1.192 47 N HN 1.382 nan 8.380 nan 0.000 0.573 48 G N -0.716 108.064 108.800 -0.034 0.000 3.709 48 G HA2 0.459 4.367 3.960 -0.086 0.000 0.272 48 G HA3 0.459 4.367 3.960 -0.086 0.000 0.272 48 G C 0.825 175.702 174.900 -0.039 0.000 1.259 48 G CA 0.631 45.711 45.100 -0.033 0.000 1.512 48 G HN 1.174 nan 8.290 nan 0.000 0.625 49 G N -0.270 108.504 108.800 -0.043 0.000 2.176 49 G HA2 -0.274 3.634 3.960 -0.086 0.000 0.232 49 G HA3 -0.274 3.634 3.960 -0.086 0.000 0.232 49 G C 0.546 175.408 174.900 -0.065 0.000 0.986 49 G CA 0.108 45.177 45.100 -0.051 0.000 0.643 49 G HN 0.679 nan 8.290 nan 0.000 0.522 50 T N 2.197 116.711 114.554 -0.067 0.000 2.867 50 T HA 0.406 4.704 4.350 -0.086 0.000 0.297 50 T C 0.484 175.125 174.700 -0.098 0.000 0.989 50 T CA 0.495 62.545 62.100 -0.083 0.000 1.159 50 T CB 0.901 69.722 68.868 -0.078 0.000 0.928 50 T HN 0.487 nan 8.240 nan 0.000 0.538 51 Q N 1.786 121.509 119.800 -0.128 0.000 2.243 51 Q HA 0.546 4.835 4.340 -0.086 0.000 0.252 51 Q C -0.795 175.098 176.000 -0.178 0.000 0.909 51 Q CA -0.761 54.953 55.803 -0.149 0.000 0.922 51 Q CB 1.558 30.182 28.738 -0.190 0.000 1.215 51 Q HN 0.385 nan 8.270 nan 0.000 0.427 52 V N 3.930 123.756 119.914 -0.146 0.000 2.448 52 V HA 0.397 4.465 4.120 -0.086 0.000 0.295 52 V C -0.648 175.374 176.094 -0.121 0.000 1.025 52 V CA -0.715 61.498 62.300 -0.144 0.000 0.859 52 V CB 1.377 33.141 31.823 -0.098 0.000 0.988 52 V HN 0.597 nan 8.190 nan 0.000 0.431 53 I N 4.040 124.513 120.570 -0.162 0.000 2.354 53 I HA 0.354 4.472 4.170 -0.086 0.000 0.286 53 I C 0.176 176.337 176.117 0.073 0.000 1.007 53 I CA -0.058 61.210 61.300 -0.052 0.000 1.167 53 I CB 1.090 39.023 38.000 -0.113 0.000 1.320 53 I HN 0.493 nan 8.210 nan 0.000 0.458 54 N N 7.221 125.974 118.700 0.088 0.000 2.555 54 N HA 0.318 5.007 4.740 -0.086 0.000 0.244 54 N C 0.043 175.637 175.510 0.139 0.000 1.114 54 N CA -0.391 52.727 53.050 0.112 0.000 0.963 54 N CB 0.239 38.773 38.487 0.078 0.000 1.276 54 N HN 0.571 nan 8.380 nan 0.000 0.510 55 I N -0.451 120.240 120.570 0.201 0.000 2.948 55 I HA 0.049 4.167 4.170 -0.086 0.000 0.290 55 I C 0.732 176.925 176.117 0.125 0.000 1.226 55 I CA -0.978 60.449 61.300 0.211 0.000 1.413 55 I CB 0.301 38.467 38.000 0.276 0.000 1.352 55 I HN 0.047 nan 8.210 nan 0.000 0.597 56 V N 2.093 122.062 119.914 0.092 0.000 3.051 56 V HA 0.186 4.254 4.120 -0.086 0.000 0.306 56 V C 0.720 176.847 176.094 0.055 0.000 1.083 56 V CA -0.473 61.858 62.300 0.050 0.000 1.104 56 V CB 0.476 32.305 31.823 0.009 0.000 1.027 56 V HN 0.893 nan 8.190 nan 0.000 0.483 57 T N 5.771 120.348 114.554 0.037 0.000 2.866 57 T HA 0.161 4.459 4.350 -0.086 0.000 0.293 57 T C -2.153 172.569 174.700 0.037 0.000 1.005 57 T CA 0.172 62.292 62.100 0.033 0.000 1.162 57 T CB -0.063 68.815 68.868 0.016 0.000 0.968 57 T HN 0.819 nan 8.240 nan 0.000 0.530 58 P HA 0.118 nan 4.420 nan 0.000 0.269 58 P C 0.122 177.442 177.300 0.033 0.000 1.209 58 P CA -0.575 62.552 63.100 0.046 0.000 0.776 58 P CB 0.481 32.208 31.700 0.044 0.000 0.876 59 N N 1.341 120.063 118.700 0.038 0.000 2.374 59 N HA 0.051 4.739 4.740 -0.086 0.000 0.284 59 N C 0.449 175.972 175.510 0.022 0.000 1.280 59 N CA -0.142 52.924 53.050 0.026 0.000 0.963 59 N CB -0.747 37.759 38.487 0.031 0.000 1.141 59 N HN 0.227 nan 8.380 nan 0.000 0.565 60 N N -1.054 117.655 118.700 0.015 0.000 2.459 60 N HA -0.055 4.633 4.740 -0.086 0.000 0.181 60 N C 0.392 175.911 175.510 0.014 0.000 1.046 60 N CA 0.457 53.514 53.050 0.012 0.000 0.904 60 N CB 0.035 38.526 38.487 0.007 0.000 0.964 60 N HN 0.611 nan 8.380 nan 0.000 0.444 61 E N -0.310 119.901 120.200 0.019 0.000 2.481 61 E HA 0.067 4.365 4.350 -0.086 0.000 0.195 61 E C 1.012 177.626 176.600 0.023 0.000 1.047 61 E CA 0.280 56.691 56.400 0.018 0.000 0.867 61 E CB 0.251 29.960 29.700 0.015 0.000 0.858 61 E HN 0.369 nan 8.360 nan 0.000 0.513 62 G N 1.828 110.644 108.800 0.028 0.000 2.136 62 G HA2 -0.278 3.630 3.960 -0.086 0.000 0.242 62 G HA3 -0.278 3.630 3.960 -0.086 0.000 0.242 62 G C 0.142 175.066 174.900 0.041 0.000 0.989 62 G CA -0.102 45.017 45.100 0.032 0.000 0.682 62 G HN 0.218 nan 8.290 nan 0.000 0.522 63 I N 1.496 122.095 120.570 0.048 0.000 2.331 63 I HA 0.426 4.544 4.170 -0.086 0.000 0.292 63 I C 0.659 176.828 176.117 0.087 0.000 0.998 63 I CA -0.423 60.915 61.300 0.064 0.000 1.267 63 I CB 1.848 39.889 38.000 0.069 0.000 1.386 63 I HN 0.128 nan 8.210 nan 0.000 0.476 64 S N 6.606 122.361 115.700 0.092 0.000 2.404 64 S HA 0.163 4.582 4.470 -0.086 0.000 0.309 64 S C -0.355 174.341 174.600 0.159 0.000 1.076 64 S CA -0.450 57.816 58.200 0.109 0.000 1.095 64 S CB -0.135 63.127 63.200 0.104 0.000 0.972 64 S HN 0.613 nan 8.310 nan 0.000 0.484 65 H N 5.121 124.211 119.070 0.034 0.000 2.690 65 H HA 0.367 4.871 4.556 -0.087 0.000 0.289 65 H C -0.846 174.479 175.328 -0.005 0.000 1.089 65 H CA -0.693 55.375 56.048 0.033 0.000 1.299 65 H CB 0.118 29.880 29.762 0.001 0.000 1.405 65 H HN 0.599 nan 8.280 nan 0.000 0.463 66 N N 4.277 122.998 118.700 0.035 0.000 2.392 66 N HA 0.172 4.860 4.740 -0.086 0.000 0.283 66 N C -1.158 174.167 175.510 -0.308 0.000 1.003 66 N CA -0.605 52.343 53.050 -0.171 0.000 0.892 66 N CB 2.097 40.594 38.487 0.016 0.000 1.193 66 N HN 0.608 nan 8.380 nan 0.000 0.487 67 Q N 1.558 121.050 119.800 -0.513 0.000 2.309 67 Q HA 0.486 4.774 4.340 -0.086 0.000 0.264 67 Q C -1.259 174.447 176.000 -0.490 0.000 1.008 67 Q CA -0.683 54.913 55.803 -0.344 0.000 0.853 67 Q CB 1.790 30.383 28.738 -0.242 0.000 1.314 67 Q HN 0.555 nan 8.270 nan 0.000 0.448 68 Y N 0.064 120.422 120.300 0.096 0.000 2.477 68 Y HA 0.173 4.672 4.550 -0.085 0.000 0.347 68 Y C 0.759 176.727 175.900 0.112 0.000 0.981 68 Y CA -0.861 57.323 58.100 0.140 0.000 1.033 68 Y CB 1.658 40.277 38.460 0.266 0.000 1.245 68 Y HN 0.516 nan 8.280 nan 0.000 0.455 69 Q N 0.994 120.944 119.800 0.249 0.000 2.187 69 Q HA 0.034 4.323 4.340 -0.086 0.000 0.199 69 Q C -0.700 175.417 176.000 0.194 0.000 0.957 69 Q CA 1.166 57.074 55.803 0.175 0.000 0.857 69 Q CB 0.139 28.945 28.738 0.115 0.000 0.929 69 Q HN 0.813 nan 8.270 nan 0.000 0.453 70 D N -1.220 119.324 120.400 0.240 0.000 2.934 70 D HA 0.399 4.988 4.640 -0.086 0.000 0.230 70 D C -1.664 174.772 176.300 0.227 0.000 1.204 70 D CA -0.371 53.749 54.000 0.200 0.000 0.873 70 D CB 1.827 42.704 40.800 0.128 0.000 1.645 70 D HN -0.120 nan 8.370 nan 0.000 0.502 71 F N 2.675 122.638 119.950 0.023 0.000 2.659 71 F HA 0.471 4.946 4.527 -0.087 0.000 0.342 71 F C -1.398 174.404 175.800 0.003 0.000 1.168 71 F CA -0.291 57.658 58.000 -0.085 0.000 1.003 71 F CB 0.854 39.717 39.000 -0.228 0.000 1.267 71 F HN 0.180 nan 8.300 nan 0.000 0.463 72 N N 4.594 123.197 118.700 -0.163 0.000 2.331 72 N HA 0.570 5.258 4.740 -0.086 0.000 0.280 72 N C -1.861 173.542 175.510 -0.178 0.000 1.155 72 N CA -0.572 52.469 53.050 -0.014 0.000 0.822 72 N CB 3.015 41.554 38.487 0.086 0.000 1.619 72 N HN 0.219 nan 8.380 nan 0.000 0.476 73 V N 0.452 120.331 119.914 -0.059 0.000 2.588 73 V HA 0.698 4.766 4.120 -0.086 0.000 0.304 73 V C 0.662 176.734 176.094 -0.036 0.000 1.042 73 V CA -0.603 61.641 62.300 -0.094 0.000 0.877 73 V CB 1.702 33.487 31.823 -0.063 0.000 0.996 73 V HN 0.818 nan 8.190 nan 0.000 0.425 74 G N 2.462 111.227 108.800 -0.058 0.000 2.642 74 G HA2 0.434 4.342 3.960 -0.086 0.000 0.291 74 G HA3 0.434 4.342 3.960 -0.086 0.000 0.291 74 G C 0.570 175.443 174.900 -0.045 0.000 1.345 74 G CA -0.502 44.573 45.100 -0.041 0.000 1.043 74 G HN 0.545 nan 8.290 nan 0.000 0.528 75 K N -0.173 120.205 120.400 -0.038 0.000 2.113 75 K HA -0.089 4.179 4.320 -0.086 0.000 0.208 75 K C -0.127 176.446 176.600 -0.045 0.000 1.047 75 K CA 1.232 57.496 56.287 -0.038 0.000 0.928 75 K CB -1.358 31.123 32.500 -0.030 0.000 0.716 75 K HN 0.220 nan 8.250 nan 0.000 0.446 76 P HA -0.027 nan 4.420 nan 0.000 0.228 76 P C 0.458 177.720 177.300 -0.063 0.000 1.151 76 P CA 1.083 64.152 63.100 -0.053 0.000 0.770 76 P CB 0.052 31.719 31.700 -0.055 0.000 0.786 77 G N -0.647 108.111 108.800 -0.071 0.000 2.782 77 G HA2 0.169 4.077 3.960 -0.086 0.000 0.228 77 G HA3 0.169 4.077 3.960 -0.086 0.000 0.228 77 G C -0.708 174.130 174.900 -0.103 0.000 1.372 77 G CA -0.583 44.469 45.100 -0.080 0.000 0.862 77 G HN 0.454 nan 8.290 nan 0.000 0.547 78 A N -1.434 121.325 122.820 -0.101 0.000 2.486 78 A HA 0.853 5.121 4.320 -0.086 0.000 0.300 78 A C -0.603 176.900 177.584 -0.135 0.000 1.048 78 A CA 0.084 52.019 52.037 -0.171 0.000 0.696 78 A CB 2.237 21.090 19.000 -0.245 0.000 1.278 78 A HN 2.024 nan 8.150 nan 0.000 0.405 79 V N 1.960 121.745 119.914 -0.215 0.000 2.444 79 V HA 0.467 4.535 4.120 -0.086 0.000 0.294 79 V C -1.162 174.810 176.094 -0.202 0.000 1.022 79 V CA -0.275 61.973 62.300 -0.087 0.000 0.850 79 V CB 1.079 32.868 31.823 -0.056 0.000 0.992 79 V HN 0.703 nan 8.190 nan 0.000 0.426 80 F N 3.249 123.317 119.950 0.197 0.000 2.391 80 F HA 0.383 4.858 4.527 -0.087 0.000 0.359 80 F C 0.863 176.805 175.800 0.237 0.000 1.122 80 F CA -0.362 57.775 58.000 0.228 0.000 1.120 80 F CB 0.875 40.042 39.000 0.278 0.000 1.142 80 F HN 0.425 nan 8.300 nan 0.000 0.483 81 N N 3.265 122.160 118.700 0.325 0.000 2.448 81 N HA -0.013 4.675 4.740 -0.086 0.000 0.250 81 N C -0.271 175.395 175.510 0.260 0.000 1.136 81 N CA 0.185 53.438 53.050 0.337 0.000 0.953 81 N CB -0.030 38.610 38.487 0.257 0.000 1.251 81 N HN 0.499 nan 8.380 nan 0.000 0.502 82 N N 1.883 120.703 118.700 0.201 0.000 2.458 82 N HA 0.260 4.948 4.740 -0.086 0.000 0.274 82 N C -1.282 174.211 175.510 -0.028 0.000 1.242 82 N CA -0.362 52.748 53.050 0.101 0.000 0.904 82 N CB 0.345 38.899 38.487 0.111 0.000 1.206 82 N HN 0.471 nan 8.380 nan 0.000 0.510 83 A N 0.114 122.896 122.820 -0.063 0.000 2.305 83 A HA 0.480 4.748 4.320 -0.086 0.000 0.322 83 A C 0.822 178.370 177.584 -0.060 0.000 1.187 83 A CA -0.516 51.405 52.037 -0.195 0.000 0.825 83 A CB 0.606 19.332 19.000 -0.457 0.000 1.164 83 A HN 0.367 nan 8.150 nan 0.000 0.498 84 L N 0.551 121.732 121.223 -0.069 0.000 2.477 84 L HA 0.162 4.450 4.340 -0.086 0.000 0.220 84 L C 0.530 177.394 176.870 -0.010 0.000 1.106 84 L CA 0.826 55.652 54.840 -0.023 0.000 0.851 84 L CB -0.025 42.021 42.059 -0.022 0.000 0.994 84 L HN 0.728 nan 8.230 nan 0.000 0.462 85 E N -0.434 119.747 120.200 -0.031 0.000 2.312 85 E HA 0.579 4.877 4.350 -0.086 0.000 0.267 85 E C -0.689 175.933 176.600 0.036 0.000 0.894 85 E CA -0.743 55.660 56.400 0.006 0.000 0.773 85 E CB 2.188 31.887 29.700 -0.001 0.000 1.241 85 E HN 0.060 nan 8.360 nan 0.000 0.432 86 A N 1.152 124.022 122.820 0.083 0.000 2.425 86 A HA 0.683 4.951 4.320 -0.086 0.000 0.242 86 A C 0.406 178.070 177.584 0.134 0.000 1.077 86 A CA 0.835 52.931 52.037 0.098 0.000 0.781 86 A CB 0.359 19.426 19.000 0.111 0.000 1.020 86 A HN 0.673 nan 8.150 nan 0.000 0.494 87 G N -0.222 108.652 108.800 0.123 0.000 2.348 87 G HA2 0.473 4.381 3.960 -0.086 0.000 0.296 87 G HA3 0.473 4.381 3.960 -0.086 0.000 0.296 87 G C -1.754 173.197 174.900 0.084 0.000 1.258 87 G CA -0.654 44.563 45.100 0.195 0.000 0.868 87 G HN 0.625 nan 8.290 nan 0.000 0.488 88 Q N 0.990 120.908 119.800 0.197 0.000 2.303 88 Q HA 0.506 4.794 4.340 -0.086 0.000 0.257 88 Q C 0.436 176.486 176.000 0.083 0.000 0.941 88 Q CA -0.357 55.495 55.803 0.082 0.000 0.931 88 Q CB 1.426 30.232 28.738 0.113 0.000 1.215 88 Q HN 0.788 nan 8.270 nan 0.000 0.437 89 S N 1.679 117.260 115.700 -0.199 0.000 2.632 89 S HA 0.191 4.609 4.470 -0.086 0.000 0.271 89 S C 0.998 175.592 174.600 -0.009 0.000 1.260 89 S CA -0.495 57.638 58.200 -0.113 0.000 1.010 89 S CB 1.409 64.370 63.200 -0.399 0.000 0.965 89 S HN 0.543 nan 8.310 nan 0.000 0.534 90 Q N 0.349 120.177 119.800 0.046 0.000 2.084 90 Q HA 0.001 4.289 4.340 -0.086 0.000 0.202 90 Q C 1.653 177.650 176.000 -0.006 0.000 0.978 90 Q CA 1.446 57.265 55.803 0.027 0.000 0.844 90 Q CB -0.418 28.347 28.738 0.045 0.000 0.898 90 Q HN 0.728 nan 8.270 nan 0.000 0.426 91 L N -1.487 119.723 121.223 -0.021 0.000 2.463 91 L HA 0.207 4.495 4.340 -0.086 0.000 0.219 91 L C 1.488 178.321 176.870 -0.060 0.000 1.088 91 L CA 0.286 55.104 54.840 -0.037 0.000 0.849 91 L CB 0.270 42.307 42.059 -0.035 0.000 1.012 91 L HN 0.031 nan 8.230 nan 0.000 0.468 92 A N -0.422 122.344 122.820 -0.091 0.000 2.603 92 A HA 0.570 4.838 4.320 -0.086 0.000 0.277 92 A C 1.045 178.561 177.584 -0.114 0.000 1.158 92 A CA 0.333 52.305 52.037 -0.109 0.000 0.962 92 A CB 0.096 19.011 19.000 -0.143 0.000 1.189 92 A HN 0.351 nan 8.150 nan 0.000 0.552 93 G N 0.029 108.772 108.800 -0.095 0.000 2.569 93 G HA2 -0.275 3.633 3.960 -0.086 0.000 0.259 93 G HA3 -0.275 3.633 3.960 -0.086 0.000 0.259 93 G C -0.070 174.770 174.900 -0.099 0.000 1.263 93 G CA 0.099 45.165 45.100 -0.057 0.000 0.928 93 G HN 0.996 nan 8.290 nan 0.000 0.572 94 H N 0.499 119.499 119.070 -0.117 0.000 2.803 94 H HA 0.500 5.004 4.556 -0.086 0.000 0.330 94 H C 0.077 175.305 175.328 -0.168 0.000 1.057 94 H CA 0.524 56.502 56.048 -0.118 0.000 1.458 94 H CB 0.053 29.786 29.762 -0.049 0.000 1.470 94 H HN 0.429 nan 8.280 nan 0.000 0.560 95 L N 4.704 125.498 121.223 -0.715 0.000 2.381 95 L HA 0.242 4.530 4.340 -0.086 0.000 0.268 95 L C 0.231 176.880 176.870 -0.368 0.000 0.997 95 L CA -1.127 53.420 54.840 -0.490 0.000 0.818 95 L CB 1.919 43.606 42.059 -0.619 0.000 1.310 95 L HN 0.622 nan 8.230 nan 0.000 0.416 96 N N 0.735 119.378 118.700 -0.095 0.000 2.381 96 N HA 0.383 5.071 4.740 -0.086 0.000 0.254 96 N C 0.017 175.599 175.510 0.120 0.000 1.264 96 N CA -0.301 52.768 53.050 0.031 0.000 0.942 96 N CB 0.844 39.373 38.487 0.069 0.000 1.190 96 N HN 0.728 nan 8.380 nan 0.000 0.495 97 A N 0.709 123.596 122.820 0.112 0.000 2.466 97 A HA 0.012 4.281 4.320 -0.086 0.000 0.238 97 A C 0.555 178.200 177.584 0.102 0.000 1.074 97 A CA -0.120 51.981 52.037 0.106 0.000 0.774 97 A CB -0.179 18.858 19.000 0.063 0.000 1.015 97 A HN 0.656 nan 8.150 nan 0.000 0.498 98 N N 1.124 119.884 118.700 0.100 0.000 2.439 98 N HA 0.117 4.805 4.740 -0.086 0.000 0.243 98 N C 0.360 175.908 175.510 0.063 0.000 1.088 98 N CA 0.111 53.215 53.050 0.090 0.000 0.940 98 N CB 0.552 39.103 38.487 0.107 0.000 1.180 98 N HN 0.391 nan 8.380 nan 0.000 0.505 99 S N 2.647 118.380 115.700 0.055 0.000 2.603 99 S HA 0.028 4.446 4.470 -0.086 0.000 0.229 99 S C 1.143 175.765 174.600 0.037 0.000 0.972 99 S CA 0.130 58.356 58.200 0.042 0.000 0.935 99 S CB -0.373 62.849 63.200 0.038 0.000 0.769 99 S HN 0.678 nan 8.310 nan 0.000 0.536 100 N N 0.719 119.445 118.700 0.044 0.000 2.515 100 N HA 0.102 4.790 4.740 -0.086 0.000 0.185 100 N C -0.440 175.092 175.510 0.038 0.000 1.109 100 N CA 0.312 53.386 53.050 0.040 0.000 0.903 100 N CB 0.095 38.611 38.487 0.048 0.000 0.969 100 N HN 0.313 nan 8.380 nan 0.000 0.450 101 L N 0.851 122.097 121.223 0.039 0.000 2.287 101 L HA 0.312 4.600 4.340 -0.086 0.000 0.287 101 L C -0.286 176.599 176.870 0.024 0.000 1.022 101 L CA -0.766 54.094 54.840 0.033 0.000 0.814 101 L CB 1.158 43.239 42.059 0.036 0.000 1.217 101 L HN -0.076 nan 8.230 nan 0.000 0.420 102 N N 2.402 121.114 118.700 0.020 0.000 2.949 102 N HA 0.259 4.947 4.740 -0.086 0.000 0.243 102 N C 0.973 176.490 175.510 0.012 0.000 1.113 102 N CA 0.426 53.485 53.050 0.015 0.000 0.980 102 N CB 0.675 39.169 38.487 0.012 0.000 1.256 102 N HN 0.809 nan 8.380 nan 0.000 0.508 103 G N 2.003 110.810 108.800 0.011 0.000 2.225 103 G HA2 -0.313 3.596 3.960 -0.086 0.000 0.272 103 G HA3 -0.313 3.596 3.960 -0.086 0.000 0.272 103 G C -0.211 174.694 174.900 0.008 0.000 0.996 103 G CA 0.529 45.634 45.100 0.008 0.000 0.710 103 G HN 0.601 nan 8.290 nan 0.000 0.522 104 Q N -0.414 119.393 119.800 0.012 0.000 2.414 104 Q HA 0.654 4.943 4.340 -0.086 0.000 0.256 104 Q C 0.204 176.215 176.000 0.019 0.000 0.974 104 Q CA -0.087 55.724 55.803 0.014 0.000 0.723 104 Q CB 1.805 30.551 28.738 0.015 0.000 1.281 104 Q HN 0.619 nan 8.270 nan 0.000 0.470 105 A N 1.648 124.478 122.820 0.016 0.000 2.346 105 A HA 0.719 4.987 4.320 -0.086 0.000 0.252 105 A C 0.177 177.781 177.584 0.033 0.000 1.089 105 A CA -0.114 51.937 52.037 0.023 0.000 0.797 105 A CB 0.345 19.352 19.000 0.011 0.000 1.047 105 A HN 0.754 nan 8.150 nan 0.000 0.494 106 A N 0.732 123.580 122.820 0.047 0.000 2.477 106 A HA 0.437 4.706 4.320 -0.086 0.000 0.246 106 A C 1.210 178.820 177.584 0.044 0.000 1.078 106 A CA 0.357 52.425 52.037 0.052 0.000 0.770 106 A CB -0.037 19.004 19.000 0.069 0.000 1.011 106 A HN 0.916 nan 8.150 nan 0.000 0.494 107 S N 0.530 116.254 115.700 0.040 0.000 2.406 107 S HA 0.067 4.485 4.470 -0.086 0.000 0.224 107 S C 0.335 174.960 174.600 0.042 0.000 1.030 107 S CA 0.766 58.988 58.200 0.038 0.000 0.958 107 S CB -0.230 62.990 63.200 0.034 0.000 0.811 107 S HN 0.692 nan 8.310 nan 0.000 0.489 108 L N 1.182 122.429 121.223 0.041 0.000 2.409 108 L HA 0.554 4.842 4.340 -0.086 0.000 0.272 108 L C -1.544 175.340 176.870 0.023 0.000 0.980 108 L CA -0.476 54.383 54.840 0.032 0.000 0.826 108 L CB 1.282 43.360 42.059 0.032 0.000 1.268 108 L HN 0.027 nan 8.230 nan 0.000 0.407 109 I N 6.153 126.714 120.570 -0.016 0.000 2.307 109 I HA 0.273 4.391 4.170 -0.086 0.000 0.287 109 I C -0.816 175.202 176.117 -0.164 0.000 1.054 109 I CA -0.561 60.703 61.300 -0.060 0.000 1.218 109 I CB 1.273 39.212 38.000 -0.101 0.000 1.398 109 I HN 0.431 nan 8.210 nan 0.000 0.475 110 L N 8.062 129.263 121.223 -0.037 0.000 2.262 110 L HA 0.461 4.749 4.340 -0.086 0.000 0.288 110 L C -0.558 176.350 176.870 0.063 0.000 1.035 110 L CA -0.027 54.803 54.840 -0.017 0.000 0.820 110 L CB 0.402 42.516 42.059 0.093 0.000 1.204 110 L HN 0.418 nan 8.230 nan 0.000 0.424 111 N N 4.834 123.480 118.700 -0.089 0.000 2.425 111 N HA 0.278 4.967 4.740 -0.086 0.000 0.268 111 N C -1.040 174.509 175.510 0.066 0.000 0.991 111 N CA -0.222 52.867 53.050 0.065 0.000 0.931 111 N CB 1.826 40.134 38.487 -0.298 0.000 1.130 111 N HN 0.646 nan 8.380 nan 0.000 0.493 112 E N 2.207 122.573 120.200 0.278 0.000 2.191 112 E HA 0.264 4.562 4.350 -0.086 0.000 0.263 112 E C -1.136 175.631 176.600 0.279 0.000 0.881 112 E CA -0.660 55.882 56.400 0.236 0.000 0.757 112 E CB 1.512 31.410 29.700 0.330 0.000 1.147 112 E HN 0.124 nan 8.360 nan 0.000 0.414 113 V N 5.430 125.457 119.914 0.190 0.000 2.455 113 V HA 0.047 4.115 4.120 -0.086 0.000 0.273 113 V C 1.076 177.264 176.094 0.158 0.000 1.045 113 V CA -0.069 62.352 62.300 0.203 0.000 0.976 113 V CB 1.077 32.993 31.823 0.154 0.000 0.993 113 V HN 0.689 nan 8.190 nan 0.000 0.475 114 V N 1.900 121.904 119.914 0.150 0.000 3.578 114 V HA 0.257 4.325 4.120 -0.086 0.000 0.290 114 V C 0.861 177.008 176.094 0.089 0.000 1.376 114 V CA 0.577 62.942 62.300 0.108 0.000 1.083 114 V CB -0.031 31.840 31.823 0.081 0.000 0.911 114 V HN 0.779 nan 8.190 nan 0.000 0.433 115 S N 0.796 116.556 115.700 0.099 0.000 2.623 115 S HA 0.485 4.903 4.470 -0.086 0.000 0.287 115 S C 0.734 175.381 174.600 0.077 0.000 1.123 115 S CA -0.723 57.526 58.200 0.083 0.000 1.016 115 S CB 1.155 64.411 63.200 0.093 0.000 1.233 115 S HN 0.306 nan 8.310 nan 0.000 0.512 116 R N 0.327 120.869 120.500 0.070 0.000 2.359 116 R HA 0.283 4.571 4.340 -0.086 0.000 0.231 116 R C -0.525 175.818 176.300 0.072 0.000 0.913 116 R CA -0.247 55.891 56.100 0.064 0.000 1.075 116 R CB -0.190 30.143 30.300 0.054 0.000 1.087 116 R HN 0.496 nan 8.270 nan 0.000 0.515 117 N N 2.627 121.379 118.700 0.087 0.000 2.488 117 N HA 0.131 4.819 4.740 -0.086 0.000 0.274 117 N C -2.365 173.201 175.510 0.093 0.000 1.111 117 N CA -1.426 51.685 53.050 0.102 0.000 0.974 117 N CB 0.848 39.407 38.487 0.121 0.000 1.089 117 N HN 0.009 nan 8.380 nan 0.000 0.465 118 P HA 0.159 nan 4.420 nan 0.000 0.274 118 P C -0.558 176.733 177.300 -0.014 0.000 1.256 118 P CA -0.316 62.781 63.100 -0.004 0.000 0.795 118 P CB 0.790 32.456 31.700 -0.056 0.000 1.038 119 S N 0.115 115.725 115.700 -0.150 0.000 2.472 119 S HA 0.621 5.039 4.470 -0.086 0.000 0.303 119 S C -0.774 173.594 174.600 -0.386 0.000 1.099 119 S CA -0.221 57.938 58.200 -0.068 0.000 1.077 119 S CB 0.042 63.282 63.200 0.066 0.000 1.031 119 S HN 0.227 nan 8.310 nan 0.000 0.487 120 F N 2.386 122.398 119.950 0.103 0.000 2.493 120 F HA 0.501 4.975 4.527 -0.088 0.000 0.329 120 F C -0.334 175.510 175.800 0.074 0.000 1.126 120 F CA -0.748 57.296 58.000 0.074 0.000 0.937 120 F CB 1.111 40.136 39.000 0.041 0.000 1.146 120 F HN 0.216 nan 8.300 nan 0.000 0.442 121 L N 5.591 126.929 121.223 0.192 0.000 2.324 121 L HA 0.427 4.715 4.340 -0.086 0.000 0.274 121 L C 0.001 176.922 176.870 0.085 0.000 1.012 121 L CA -0.191 54.726 54.840 0.128 0.000 0.859 121 L CB 1.151 43.282 42.059 0.120 0.000 1.224 121 L HN 0.742 nan 8.230 nan 0.000 0.429 122 L N 2.503 123.760 121.223 0.056 0.000 2.959 122 L HA 0.499 4.788 4.340 -0.086 0.000 0.259 122 L C 0.725 177.586 176.870 -0.015 0.000 1.185 122 L CA -0.121 54.736 54.840 0.029 0.000 0.998 122 L CB 0.555 42.636 42.059 0.037 0.000 1.337 122 L HN 0.689 nan 8.230 nan 0.000 0.555 123 G N -1.034 107.738 108.800 -0.046 0.000 2.682 123 G HA2 0.379 4.287 3.960 -0.086 0.000 0.303 123 G HA3 0.379 4.287 3.960 -0.086 0.000 0.303 123 G C -1.508 173.311 174.900 -0.133 0.000 1.341 123 G CA -0.436 44.620 45.100 -0.074 0.000 0.784 123 G HN -0.178 nan 8.290 nan 0.000 0.497 124 Q N 0.173 119.897 119.800 -0.127 0.000 2.299 124 Q HA 0.348 4.636 4.340 -0.086 0.000 0.246 124 Q C -0.565 175.343 176.000 -0.153 0.000 0.935 124 Q CA 0.106 55.803 55.803 -0.176 0.000 0.887 124 Q CB 1.750 30.423 28.738 -0.109 0.000 1.223 124 Q HN 0.518 nan 8.270 nan 0.000 0.439 125 Q N 1.235 120.900 119.800 -0.225 0.000 2.333 125 Q HA 0.322 4.610 4.340 -0.086 0.000 0.268 125 Q C -0.814 175.232 176.000 0.077 0.000 1.007 125 Q CA -0.327 55.464 55.803 -0.020 0.000 0.810 125 Q CB 2.142 30.879 28.738 -0.002 0.000 1.264 125 Q HN 0.464 nan 8.270 nan 0.000 0.452 126 E N 2.465 122.783 120.200 0.196 0.000 2.183 126 E HA 0.341 4.640 4.350 -0.086 0.000 0.271 126 E C -1.164 175.658 176.600 0.370 0.000 0.919 126 E CA -0.744 55.785 56.400 0.214 0.000 0.781 126 E CB 1.509 31.297 29.700 0.146 0.000 1.140 126 E HN 0.309 nan 8.360 nan 0.000 0.402 127 V N 5.984 126.085 119.914 0.310 0.000 2.372 127 V HA 0.131 4.199 4.120 -0.086 0.000 0.261 127 V C -0.140 176.121 176.094 0.278 0.000 1.055 127 V CA -0.376 62.116 62.300 0.320 0.000 0.930 127 V CB -0.230 31.728 31.823 0.225 0.000 1.031 127 V HN 0.528 nan 8.190 nan 0.000 0.479 128 F N 5.576 125.622 119.950 0.159 0.000 2.427 128 F HA 0.706 5.181 4.527 -0.087 0.000 0.352 128 F C 0.869 176.719 175.800 0.083 0.000 1.100 128 F CA 0.959 59.014 58.000 0.093 0.000 1.191 128 F CB 0.663 39.700 39.000 0.063 0.000 1.128 128 F HN 0.790 nan 8.300 nan 0.000 0.533 129 G N 5.797 114.212 108.800 -0.642 0.000 2.709 129 G HA2 -0.152 3.756 3.960 -0.086 0.000 0.228 129 G HA3 -0.152 3.756 3.960 -0.086 0.000 0.228 129 G C -0.889 173.885 174.900 -0.211 0.000 1.215 129 G CA -0.403 44.355 45.100 -0.570 0.000 1.003 129 G HN 0.650 nan 8.290 nan 0.000 0.584 130 I N 3.086 123.581 120.570 -0.126 0.000 2.471 130 I HA 0.528 4.647 4.170 -0.086 0.000 0.286 130 I C 1.529 177.644 176.117 -0.003 0.000 1.079 130 I CA 0.047 61.316 61.300 -0.051 0.000 1.398 130 I CB 0.191 38.172 38.000 -0.032 0.000 1.403 130 I HN 1.058 nan 8.210 nan 0.000 0.530 131 A N 5.727 128.552 122.820 0.009 0.000 2.531 131 A HA 0.541 4.809 4.320 -0.086 0.000 0.236 131 A C 0.366 177.975 177.584 0.042 0.000 1.062 131 A CA 0.252 52.310 52.037 0.036 0.000 0.760 131 A CB 0.135 19.154 19.000 0.032 0.000 0.995 131 A HN 1.000 nan 8.150 nan 0.000 0.501 132 A N 1.851 124.707 122.820 0.060 0.000 2.593 132 A HA 0.663 4.931 4.320 -0.086 0.000 0.290 132 A C -0.517 177.107 177.584 0.068 0.000 1.126 132 A CA -0.733 51.340 52.037 0.060 0.000 0.695 132 A CB 0.643 19.683 19.000 0.067 0.000 1.290 132 A HN 0.823 nan 8.150 nan 0.000 0.414 133 E N -0.201 120.035 120.200 0.059 0.000 2.366 133 E HA 0.353 4.652 4.350 -0.086 0.000 0.266 133 E C -1.498 175.146 176.600 0.072 0.000 1.051 133 E CA 0.196 56.633 56.400 0.062 0.000 0.884 133 E CB 1.102 30.837 29.700 0.058 0.000 1.006 133 E HN 0.516 nan 8.360 nan 0.000 0.417 134 Y N 1.779 122.029 120.300 -0.083 0.000 2.376 134 Y HA 0.454 4.952 4.550 -0.087 0.000 0.340 134 Y C -1.423 174.386 175.900 -0.152 0.000 0.965 134 Y CA -0.779 57.239 58.100 -0.136 0.000 1.078 134 Y CB 1.162 39.530 38.460 -0.153 0.000 1.193 134 Y HN 0.235 nan 8.280 nan 0.000 0.452 135 V N 7.213 126.760 119.914 -0.611 0.000 2.709 135 V HA 0.431 4.499 4.120 -0.086 0.000 0.308 135 V C -1.340 174.337 176.094 -0.695 0.000 1.062 135 V CA -0.814 61.224 62.300 -0.437 0.000 0.901 135 V CB 1.766 33.477 31.823 -0.187 0.000 1.003 135 V HN 0.680 nan 8.190 nan 0.000 0.425 136 L N 3.906 124.887 121.223 -0.403 0.000 2.333 136 L HA 0.780 5.068 4.340 -0.086 0.000 0.280 136 L C -0.085 176.674 176.870 -0.185 0.000 1.004 136 L CA 0.308 54.945 54.840 -0.339 0.000 0.820 136 L CB 1.902 43.850 42.059 -0.184 0.000 1.247 136 L HN 0.688 nan 8.230 nan 0.000 0.416 137 S N 4.798 120.419 115.700 -0.131 0.000 2.449 137 S HA 0.664 5.082 4.470 -0.086 0.000 0.310 137 S C -0.889 173.704 174.600 -0.011 0.000 1.096 137 S CA -0.551 57.632 58.200 -0.029 0.000 1.095 137 S CB 0.313 63.556 63.200 0.072 0.000 1.007 137 S HN 0.736 nan 8.310 nan 0.000 0.474 138 N N 5.140 123.839 118.700 -0.002 0.000 2.629 138 N HA 0.358 5.046 4.740 -0.086 0.000 0.277 138 N C -2.538 172.987 175.510 0.024 0.000 1.188 138 N CA -1.685 51.376 53.050 0.019 0.000 0.835 138 N CB 2.110 40.598 38.487 0.003 0.000 1.420 138 N HN 0.300 nan 8.380 nan 0.000 0.542 139 P HA 0.055 nan 4.420 nan 0.000 0.237 139 P C 0.285 177.605 177.300 0.033 0.000 1.178 139 P CA 0.600 63.726 63.100 0.044 0.000 0.766 139 P CB 0.472 32.207 31.700 0.058 0.000 0.876 140 N N -0.071 118.646 118.700 0.029 0.000 2.422 140 N HA 0.117 4.805 4.740 -0.086 0.000 0.181 140 N C 1.086 176.595 175.510 -0.003 0.000 1.080 140 N CA 1.008 54.072 53.050 0.023 0.000 0.893 140 N CB 0.368 38.876 38.487 0.035 0.000 0.973 140 N HN 0.184 nan 8.380 nan 0.000 0.456 141 G N 0.726 109.511 108.800 -0.024 0.000 2.453 141 G HA2 0.065 3.973 3.960 -0.086 0.000 0.665 141 G HA3 0.065 3.973 3.960 -0.086 0.000 0.665 141 G C -1.557 173.271 174.900 -0.120 0.000 1.411 141 G CA -0.906 44.157 45.100 -0.063 0.000 0.889 141 G HN 0.044 nan 8.290 nan 0.000 0.651 142 I N 0.760 121.252 120.570 -0.129 0.000 2.582 142 I HA 0.611 4.729 4.170 -0.086 0.000 0.292 142 I C -0.149 175.863 176.117 -0.175 0.000 1.066 142 I CA -0.783 60.427 61.300 -0.151 0.000 1.053 142 I CB 2.829 40.796 38.000 -0.056 0.000 1.241 142 I HN 0.499 nan 8.210 nan 0.000 0.421 143 T N 4.135 118.534 114.554 -0.259 0.000 2.841 143 T HA 0.402 4.700 4.350 -0.086 0.000 0.285 143 T C -0.908 173.790 174.700 -0.002 0.000 0.991 143 T CA -0.330 61.691 62.100 -0.132 0.000 0.966 143 T CB 1.107 69.881 68.868 -0.158 0.000 0.962 143 T HN 0.491 nan 8.240 nan 0.000 0.438 144 C N 2.735 122.065 119.300 0.050 0.000 2.351 144 C HA 0.764 5.173 4.460 -0.086 0.000 0.326 144 C C -0.158 174.883 174.990 0.083 0.000 1.272 144 C CA -0.638 58.427 59.018 0.078 0.000 1.650 144 C CB 0.608 28.401 27.740 0.088 0.000 2.257 144 C HN 0.891 nan 8.230 nan 0.000 0.505 145 D N 0.721 121.170 120.400 0.081 0.000 2.319 145 D HA 0.457 5.045 4.640 -0.086 0.000 0.237 145 D C 0.412 176.737 176.300 0.042 0.000 1.353 145 D CA 0.811 54.852 54.000 0.068 0.000 0.992 145 D CB 0.570 41.420 40.800 0.083 0.000 1.368 145 D HN 1.058 nan 8.370 nan 0.000 0.564 146 G N 2.656 111.473 108.800 0.030 0.000 2.171 146 G HA2 -0.224 3.684 3.960 -0.086 0.000 0.238 146 G HA3 -0.224 3.684 3.960 -0.086 0.000 0.238 146 G C 0.775 175.661 174.900 -0.024 0.000 1.039 146 G CA 0.165 45.269 45.100 0.007 0.000 0.759 146 G HN 0.958 nan 8.290 nan 0.000 0.501 147 C N -0.779 118.502 119.300 -0.032 0.000 2.365 147 C HA 1.082 5.490 4.460 -0.086 0.000 0.374 147 C C 1.116 175.996 174.990 -0.184 0.000 1.318 147 C CA 0.097 59.042 59.018 -0.121 0.000 2.239 147 C CB 1.466 29.140 27.740 -0.110 0.000 2.144 147 C HN 2.031 nan 8.230 nan 0.000 0.581 148 G N -0.828 107.708 108.800 -0.440 0.000 2.523 148 G HA2 0.623 4.531 3.960 -0.086 0.000 0.291 148 G HA3 0.623 4.531 3.960 -0.086 0.000 0.291 148 G C -1.975 172.421 174.900 -0.841 0.000 1.450 148 G CA -0.552 44.306 45.100 -0.403 0.000 0.790 148 G HN 0.679 nan 8.290 nan 0.000 0.496 149 F N 0.088 119.998 119.950 -0.066 0.000 2.562 149 F HA 0.626 5.099 4.527 -0.090 0.000 0.319 149 F C 0.105 175.879 175.800 -0.043 0.000 1.154 149 F CA -0.670 57.268 58.000 -0.103 0.000 0.931 149 F CB 2.291 41.191 39.000 -0.168 0.000 1.198 149 F HN 0.240 nan 8.300 nan 0.000 0.444 150 I N 2.887 123.521 120.570 0.107 0.000 2.433 150 I HA 0.318 4.436 4.170 -0.086 0.000 0.292 150 I C 0.185 176.373 176.117 0.118 0.000 1.001 150 I CA -0.824 60.533 61.300 0.095 0.000 1.119 150 I CB 1.588 39.630 38.000 0.070 0.000 1.289 150 I HN 0.734 nan 8.210 nan 0.000 0.438 151 N N 3.018 121.776 118.700 0.097 0.000 2.754 151 N HA -0.168 4.520 4.740 -0.086 0.000 0.248 151 N C -0.417 175.149 175.510 0.093 0.000 1.093 151 N CA 1.177 54.280 53.050 0.089 0.000 0.699 151 N CB -0.671 37.873 38.487 0.095 0.000 1.016 151 N HN 0.876 nan 8.380 nan 0.000 0.552 152 T N -3.752 110.857 114.554 0.091 0.000 2.824 152 T HA 0.595 4.893 4.350 -0.086 0.000 0.280 152 T C 1.405 176.132 174.700 0.045 0.000 0.995 152 T CA -0.064 62.081 62.100 0.075 0.000 1.009 152 T CB 1.611 70.519 68.868 0.066 0.000 0.955 152 T HN 0.204 nan 8.240 nan 0.000 0.452 153 S N 2.144 117.867 115.700 0.037 0.000 2.395 153 S HA 0.098 4.516 4.470 -0.086 0.000 0.225 153 S C 0.837 175.442 174.600 0.009 0.000 1.027 153 S CA -0.128 58.086 58.200 0.024 0.000 0.965 153 S CB -0.219 62.996 63.200 0.026 0.000 0.812 153 S HN 0.873 nan 8.310 nan 0.000 0.482 154 R N 0.069 120.571 120.500 0.004 0.000 2.651 154 R HA 0.598 4.887 4.340 -0.086 0.000 0.278 154 R C -1.857 174.401 176.300 -0.069 0.000 1.010 154 R CA -0.264 55.819 56.100 -0.027 0.000 0.896 154 R CB 1.969 32.277 30.300 0.013 0.000 1.211 154 R HN 0.174 nan 8.270 nan 0.000 0.456 155 S N 1.077 116.664 115.700 -0.188 0.000 2.557 155 S HA 0.511 4.929 4.470 -0.086 0.000 0.291 155 S C -1.454 172.946 174.600 -0.333 0.000 1.116 155 S CA -0.679 57.319 58.200 -0.336 0.000 0.992 155 S CB 2.049 64.674 63.200 -0.958 0.000 1.028 155 S HN 0.551 nan 8.310 nan 0.000 0.484 156 S N 2.776 118.331 115.700 -0.241 0.000 2.561 156 S HA 0.565 4.983 4.470 -0.086 0.000 0.303 156 S C -0.900 173.548 174.600 -0.254 0.000 1.110 156 S CA -0.702 57.296 58.200 -0.337 0.000 1.034 156 S CB 0.740 63.662 63.200 -0.463 0.000 1.010 156 S HN 0.551 nan 8.310 nan 0.000 0.482 157 L N 3.051 124.127 121.223 -0.245 0.000 2.287 157 L HA 0.647 4.936 4.340 -0.086 0.000 0.287 157 L C -1.000 175.750 176.870 -0.201 0.000 1.022 157 L CA -0.821 53.936 54.840 -0.139 0.000 0.814 157 L CB 1.384 43.415 42.059 -0.047 0.000 1.217 157 L HN 0.342 nan 8.230 nan 0.000 0.420 158 V N 4.471 124.276 119.914 -0.181 0.000 2.376 158 V HA 0.234 4.302 4.120 -0.086 0.000 0.287 158 V C 0.095 176.147 176.094 -0.071 0.000 1.015 158 V CA -0.596 61.598 62.300 -0.177 0.000 0.834 158 V CB 2.133 33.813 31.823 -0.239 0.000 1.001 158 V HN 0.426 nan 8.190 nan 0.000 0.428 159 V N 5.439 125.331 119.914 -0.036 0.000 2.222 159 V HA 0.795 4.863 4.120 -0.086 0.000 0.253 159 V C 0.858 176.975 176.094 0.038 0.000 1.210 159 V CA 0.847 63.148 62.300 0.001 0.000 1.079 159 V CB -0.133 31.690 31.823 0.001 0.000 1.265 159 V HN 1.119 nan 8.190 nan 0.000 0.494 160 G N 4.071 112.901 108.800 0.050 0.000 2.325 160 G HA2 0.258 4.166 3.960 -0.086 0.000 0.295 160 G HA3 0.258 4.166 3.960 -0.086 0.000 0.295 160 G C -1.629 173.333 174.900 0.103 0.000 1.274 160 G CA -0.888 44.266 45.100 0.089 0.000 0.857 160 G HN 0.451 nan 8.290 nan 0.000 0.499 161 N N 1.128 119.905 118.700 0.128 0.000 2.272 161 N HA 0.684 5.372 4.740 -0.086 0.000 0.305 161 N C -2.798 172.784 175.510 0.120 0.000 1.103 161 N CA -1.364 51.760 53.050 0.122 0.000 0.791 161 N CB 3.294 41.835 38.487 0.090 0.000 1.356 161 N HN 0.372 nan 8.380 nan 0.000 0.486 162 P HA 0.175 nan 4.420 nan 0.000 0.274 162 P C -1.096 175.988 177.300 -0.361 0.000 1.231 162 P CA -0.109 62.813 63.100 -0.296 0.000 0.790 162 P CB 1.091 32.582 31.700 -0.348 0.000 0.951 163 L N 2.202 123.052 121.223 -0.622 0.000 2.341 163 L HA 0.524 4.813 4.340 -0.086 0.000 0.278 163 L C -0.191 176.280 176.870 -0.664 0.000 1.005 163 L CA -0.623 53.967 54.840 -0.417 0.000 0.818 163 L CB 0.866 42.742 42.059 -0.305 0.000 1.259 163 L HN 0.274 nan 8.230 nan 0.000 0.418 164 F N 0.889 120.745 119.950 -0.157 0.000 2.577 164 F HA 0.487 4.963 4.527 -0.086 0.000 0.318 164 F C 0.034 175.776 175.800 -0.095 0.000 1.065 164 F CA -0.651 57.263 58.000 -0.143 0.000 0.929 164 F CB 2.129 41.056 39.000 -0.121 0.000 1.237 164 F HN 0.361 nan 8.300 nan 0.000 0.468 165 E N 1.745 122.009 120.200 0.107 0.000 2.528 165 E HA 0.264 4.563 4.350 -0.086 0.000 0.277 165 E C -1.141 175.485 176.600 0.044 0.000 0.980 165 E CA -0.312 56.111 56.400 0.039 0.000 0.796 165 E CB 0.338 30.029 29.700 -0.014 0.000 1.427 165 E HN 0.838 nan 8.360 nan 0.000 0.394 166 N N 2.649 121.373 118.700 0.041 0.000 2.815 166 N HA -0.220 4.468 4.740 -0.086 0.000 0.248 166 N C 0.560 176.083 175.510 0.022 0.000 1.110 166 N CA 0.706 53.768 53.050 0.020 0.000 0.699 166 N CB -0.946 37.547 38.487 0.009 0.000 1.040 166 N HN 0.850 nan 8.380 nan 0.000 0.555 167 G N -1.671 107.149 108.800 0.032 0.000 2.179 167 G HA2 -0.342 3.567 3.960 -0.086 0.000 0.260 167 G HA3 -0.342 3.567 3.960 -0.086 0.000 0.260 167 G C -0.217 174.739 174.900 0.093 0.000 0.977 167 G CA 0.487 45.587 45.100 0.000 0.000 0.641 167 G HN 0.365 nan 8.290 nan 0.000 0.533 168 Q N -0.399 119.483 119.800 0.138 0.000 2.245 168 Q HA 0.633 4.921 4.340 -0.086 0.000 0.256 168 Q C 0.060 176.139 176.000 0.132 0.000 0.942 168 Q CA -1.066 54.810 55.803 0.122 0.000 0.896 168 Q CB 2.005 30.757 28.738 0.024 0.000 1.272 168 Q HN 0.427 nan 8.270 nan 0.000 0.442 169 L N 2.479 123.692 121.223 -0.016 0.000 2.418 169 L HA 0.084 4.373 4.340 -0.086 0.000 0.274 169 L C 1.031 177.638 176.870 -0.439 0.000 1.135 169 L CA 0.831 55.383 54.840 -0.480 0.000 0.870 169 L CB 0.380 42.165 42.059 -0.456 0.000 1.154 169 L HN 0.662 nan 8.230 nan 0.000 0.462 170 K N 3.301 123.385 120.400 -0.526 0.000 2.308 170 K HA 0.385 4.653 4.320 -0.086 0.000 0.197 170 K C 0.575 176.897 176.600 -0.463 0.000 1.049 170 K CA 0.639 56.694 56.287 -0.388 0.000 0.991 170 K CB 0.252 32.581 32.500 -0.285 0.000 0.836 170 K HN 0.906 nan 8.250 nan 0.000 0.500 171 G N -0.837 107.546 108.800 -0.696 0.000 2.373 171 G HA2 0.096 4.005 3.960 -0.086 0.000 0.250 171 G HA3 0.096 4.005 3.960 -0.086 0.000 0.250 171 G C -1.901 172.399 174.900 -0.999 0.000 1.304 171 G CA -0.863 43.799 45.100 -0.730 0.000 0.948 171 G HN 0.064 nan 8.290 nan 0.000 0.474 172 Y N -0.615 119.582 120.300 -0.172 0.000 2.562 172 Y HA 0.796 5.295 4.550 -0.084 0.000 0.345 172 Y C 0.240 176.217 175.900 0.127 0.000 1.045 172 Y CA -0.409 57.657 58.100 -0.057 0.000 1.028 172 Y CB 2.530 40.953 38.460 -0.061 0.000 1.297 172 Y HN 0.780 nan 8.280 nan 0.000 0.463 173 S N -0.153 115.705 115.700 0.264 0.000 2.547 173 S HA 0.478 4.896 4.470 -0.086 0.000 0.281 173 S C -0.073 174.655 174.600 0.213 0.000 1.118 173 S CA -0.159 58.166 58.200 0.210 0.000 0.947 173 S CB 0.933 64.184 63.200 0.084 0.000 1.053 173 S HN 0.811 nan 8.310 nan 0.000 0.482 174 T N 2.531 117.216 114.554 0.219 0.000 3.174 174 T HA 0.381 4.679 4.350 -0.086 0.000 0.269 174 T C 0.519 175.275 174.700 0.093 0.000 1.017 174 T CA -0.329 61.869 62.100 0.164 0.000 0.899 174 T CB -0.562 68.435 68.868 0.214 0.000 1.077 174 T HN 0.513 nan 8.240 nan 0.000 0.552 175 L N 2.063 123.325 121.223 0.064 0.000 2.483 175 L HA 0.192 4.480 4.340 -0.086 0.000 0.276 175 L C 0.384 177.275 176.870 0.036 0.000 1.213 175 L CA -0.171 54.689 54.840 0.033 0.000 0.843 175 L CB -0.163 41.904 42.059 0.015 0.000 1.107 175 L HN 0.304 nan 8.230 nan 0.000 0.487 176 N N 0.960 119.677 118.700 0.028 0.000 2.714 176 N HA -0.229 4.460 4.740 -0.086 0.000 0.250 176 N C -0.600 174.929 175.510 0.032 0.000 1.117 176 N CA 0.804 53.870 53.050 0.026 0.000 0.719 176 N CB -1.412 37.089 38.487 0.023 0.000 1.081 176 N HN 0.675 nan 8.380 nan 0.000 0.557 177 N N -0.191 118.532 118.700 0.039 0.000 2.249 177 N HA 0.384 5.072 4.740 -0.086 0.000 0.296 177 N C 0.350 175.884 175.510 0.040 0.000 1.051 177 N CA 0.093 53.168 53.050 0.042 0.000 0.815 177 N CB 1.216 39.735 38.487 0.053 0.000 1.487 177 N HN 0.135 nan 8.380 nan 0.000 0.475 178 T N -1.372 113.202 114.554 0.033 0.000 3.145 178 T HA 0.316 4.614 4.350 -0.086 0.000 0.281 178 T C 0.304 175.020 174.700 0.026 0.000 1.003 178 T CA -0.412 61.706 62.100 0.030 0.000 0.901 178 T CB -0.052 68.831 68.868 0.024 0.000 1.112 178 T HN 0.239 nan 8.240 nan 0.000 0.535 179 N N 1.526 120.242 118.700 0.027 0.000 2.327 179 N HA 0.521 5.209 4.740 -0.086 0.000 0.257 179 N C -0.788 174.730 175.510 0.013 0.000 1.281 179 N CA -0.568 52.493 53.050 0.018 0.000 0.942 179 N CB 0.710 39.207 38.487 0.016 0.000 1.199 179 N HN 0.267 nan 8.380 nan 0.000 0.532 180 L N 0.715 121.937 121.223 -0.001 0.000 2.362 180 L HA 0.478 4.766 4.340 -0.086 0.000 0.271 180 L C -1.342 175.513 176.870 -0.024 0.000 1.002 180 L CA -0.823 54.012 54.840 -0.009 0.000 0.818 180 L CB 1.518 43.571 42.059 -0.010 0.000 1.298 180 L HN 0.327 nan 8.230 nan 0.000 0.420 181 L N 3.943 125.152 121.223 -0.024 0.000 2.262 181 L HA 0.602 4.890 4.340 -0.086 0.000 0.288 181 L C -0.434 176.415 176.870 -0.034 0.000 1.035 181 L CA 0.467 55.289 54.840 -0.030 0.000 0.820 181 L CB 0.993 43.041 42.059 -0.018 0.000 1.204 181 L HN 0.683 nan 8.230 nan 0.000 0.424 182 S N 5.987 121.670 115.700 -0.029 0.000 2.454 182 S HA 0.774 5.192 4.470 -0.086 0.000 0.306 182 S C -1.030 173.578 174.600 0.013 0.000 1.100 182 S CA -0.750 57.444 58.200 -0.010 0.000 1.087 182 S CB 0.599 63.802 63.200 0.006 0.000 1.019 182 S HN 0.493 nan 8.310 nan 0.000 0.480 183 L N 4.611 125.847 121.223 0.022 0.000 2.325 183 L HA 0.577 4.865 4.340 -0.086 0.000 0.281 183 L C 1.066 177.973 176.870 0.062 0.000 1.004 183 L CA -0.348 54.522 54.840 0.050 0.000 0.823 183 L CB 0.485 42.581 42.059 0.061 0.000 1.236 183 L HN 0.841 nan 8.230 nan 0.000 0.415 184 G N 2.097 110.939 108.800 0.070 0.000 2.588 184 G HA2 0.305 4.213 3.960 -0.086 0.000 0.281 184 G HA3 0.305 4.213 3.960 -0.086 0.000 0.281 184 G C 0.869 175.814 174.900 0.076 0.000 1.236 184 G CA -0.237 44.906 45.100 0.072 0.000 0.969 184 G HN 0.790 nan 8.290 nan 0.000 0.504 185 K N -0.782 119.660 120.400 0.070 0.000 2.211 185 K HA -0.106 4.162 4.320 -0.086 0.000 0.204 185 K C 1.156 177.799 176.600 0.072 0.000 1.047 185 K CA 1.545 57.880 56.287 0.080 0.000 0.935 185 K CB -0.078 32.457 32.500 0.058 0.000 0.728 185 K HN 0.299 nan 8.250 nan 0.000 0.452 186 N N 1.154 119.888 118.700 0.056 0.000 2.461 186 N HA 0.050 4.738 4.740 -0.086 0.000 0.188 186 N C 0.793 176.329 175.510 0.043 0.000 1.134 186 N CA 0.980 54.056 53.050 0.044 0.000 0.878 186 N CB 0.586 39.092 38.487 0.032 0.000 0.972 186 N HN 0.514 nan 8.380 nan 0.000 0.456 187 G N 1.106 109.940 108.800 0.056 0.000 2.693 187 G HA2 -0.244 3.664 3.960 -0.086 0.000 0.226 187 G HA3 -0.244 3.664 3.960 -0.086 0.000 0.226 187 G C -0.918 174.013 174.900 0.053 0.000 1.354 187 G CA -0.367 44.766 45.100 0.056 0.000 0.873 187 G HN 0.305 nan 8.290 nan 0.000 0.562 188 L N 1.067 122.325 121.223 0.058 0.000 2.470 188 L HA 0.612 4.900 4.340 -0.086 0.000 0.268 188 L C -0.583 176.331 176.870 0.073 0.000 0.964 188 L CA -0.931 53.955 54.840 0.077 0.000 0.839 188 L CB 1.702 43.831 42.059 0.116 0.000 1.276 188 L HN 1.089 nan 8.230 nan 0.000 0.403 189 N N 2.567 121.306 118.700 0.066 0.000 2.284 189 N HA 0.546 5.235 4.740 -0.086 0.000 0.300 189 N C -1.416 174.160 175.510 0.110 0.000 1.047 189 N CA -0.385 52.703 53.050 0.064 0.000 0.821 189 N CB 2.540 41.045 38.487 0.030 0.000 1.337 189 N HN 0.501 nan 8.380 nan 0.000 0.482 190 T N -0.859 113.757 114.554 0.102 0.000 2.932 190 T HA 0.291 4.589 4.350 -0.086 0.000 0.318 190 T C 0.661 175.396 174.700 0.059 0.000 1.265 190 T CA -0.269 61.901 62.100 0.115 0.000 1.036 190 T CB 1.030 70.000 68.868 0.171 0.000 1.209 190 T HN 0.625 nan 8.240 nan 0.000 0.484 191 T N 0.435 115.021 114.554 0.052 0.000 3.081 191 T HA 0.354 4.652 4.350 -0.086 0.000 0.255 191 T C 1.131 175.844 174.700 0.022 0.000 1.113 191 T CA 0.518 62.637 62.100 0.031 0.000 1.082 191 T CB -0.102 68.785 68.868 0.031 0.000 0.939 191 T HN 0.713 nan 8.240 nan 0.000 0.506 192 G N 1.247 110.060 108.800 0.022 0.000 2.583 192 G HA2 0.584 4.492 3.960 -0.086 0.000 0.280 192 G HA3 0.584 4.492 3.960 -0.086 0.000 0.280 192 G C -0.714 174.176 174.900 -0.016 0.000 1.376 192 G CA -0.960 44.143 45.100 0.004 0.000 1.043 192 G HN 0.231 nan 8.290 nan 0.000 0.538 193 L N -0.613 120.593 121.223 -0.027 0.000 2.452 193 L HA 0.477 4.765 4.340 -0.086 0.000 0.267 193 L C -0.043 176.777 176.870 -0.085 0.000 1.188 193 L CA -0.152 54.663 54.840 -0.042 0.000 0.821 193 L CB 1.160 43.205 42.059 -0.024 0.000 1.102 193 L HN 0.337 nan 8.230 nan 0.000 0.470 194 L N 2.706 123.872 121.223 -0.096 0.000 2.409 194 L HA 0.547 4.835 4.340 -0.086 0.000 0.272 194 L C -1.293 175.488 176.870 -0.149 0.000 0.980 194 L CA -0.154 54.600 54.840 -0.143 0.000 0.826 194 L CB 1.719 43.717 42.059 -0.102 0.000 1.268 194 L HN 0.544 nan 8.230 nan 0.000 0.407 195 D N 6.068 126.335 120.400 -0.221 0.000 2.362 195 D HA 0.513 5.101 4.640 -0.086 0.000 0.247 195 D C -0.932 175.210 176.300 -0.262 0.000 1.050 195 D CA -0.115 53.732 54.000 -0.255 0.000 0.839 195 D CB 2.643 43.128 40.800 -0.525 0.000 1.283 195 D HN 0.428 nan 8.370 nan 0.000 0.477 196 L N 2.763 123.896 121.223 -0.150 0.000 2.377 196 L HA 0.419 4.708 4.340 -0.086 0.000 0.270 196 L C -0.816 176.032 176.870 -0.036 0.000 0.991 196 L CA -0.645 54.143 54.840 -0.087 0.000 0.851 196 L CB 1.507 43.572 42.059 0.009 0.000 1.218 196 L HN 0.172 nan 8.230 nan 0.000 0.420 197 I N 3.124 123.619 120.570 -0.126 0.000 2.410 197 I HA 0.818 4.936 4.170 -0.086 0.000 0.286 197 I C 0.049 176.156 176.117 -0.016 0.000 1.009 197 I CA -0.347 60.892 61.300 -0.102 0.000 1.111 197 I CB 1.473 39.213 38.000 -0.434 0.000 1.262 197 I HN 0.683 nan 8.210 nan 0.000 0.443 198 A N 7.689 130.564 122.820 0.091 0.000 2.586 198 A HA 0.737 5.005 4.320 -0.086 0.000 0.291 198 A C -2.554 175.100 177.584 0.116 0.000 1.062 198 A CA -0.802 51.283 52.037 0.080 0.000 0.666 198 A CB 1.328 20.350 19.000 0.037 0.000 1.281 198 A HN 0.375 nan 8.150 nan 0.000 0.421 199 P HA -0.085 nan 4.420 nan 0.000 0.215 199 P C 0.065 177.408 177.300 0.070 0.000 1.153 199 P CA 1.524 64.674 63.100 0.084 0.000 0.853 199 P CB 0.075 31.812 31.700 0.061 0.000 0.788 200 R N -1.388 119.140 120.500 0.047 0.000 2.740 200 R HA 0.726 5.014 4.340 -0.086 0.000 0.273 200 R C -1.085 175.212 176.300 -0.005 0.000 0.998 200 R CA -0.918 55.199 56.100 0.028 0.000 0.900 200 R CB 1.385 31.695 30.300 0.017 0.000 1.223 200 R HN -0.151 nan 8.270 nan 0.000 0.466 201 I N 0.717 121.253 120.570 -0.056 0.000 2.608 201 I HA 0.319 4.437 4.170 -0.086 0.000 0.295 201 I C -1.061 174.901 176.117 -0.259 0.000 1.049 201 I CA -0.781 60.428 61.300 -0.151 0.000 1.063 201 I CB 2.359 40.252 38.000 -0.178 0.000 1.248 201 I HN 0.605 nan 8.210 nan 0.000 0.424 202 D N 4.278 124.562 120.400 -0.193 0.000 2.473 202 D HA 0.272 4.860 4.640 -0.086 0.000 0.253 202 D C -1.386 174.849 176.300 -0.109 0.000 1.233 202 D CA -0.007 53.926 54.000 -0.111 0.000 0.908 202 D CB 1.862 42.671 40.800 0.014 0.000 1.170 202 D HN 0.399 nan 8.370 nan 0.000 0.558 203 S N 3.356 118.933 115.700 -0.205 0.000 2.473 203 S HA 0.544 4.962 4.470 -0.086 0.000 0.307 203 S C 0.357 174.979 174.600 0.036 0.000 1.094 203 S CA -0.591 57.567 58.200 -0.070 0.000 1.070 203 S CB 0.925 64.100 63.200 -0.042 0.000 1.019 203 S HN 0.432 nan 8.310 nan 0.000 0.480 204 R N 2.774 123.348 120.500 0.123 0.000 2.549 204 R HA 0.274 4.562 4.340 -0.086 0.000 0.361 204 R C 0.622 177.090 176.300 0.279 0.000 0.969 204 R CA -0.052 56.189 56.100 0.235 0.000 1.158 204 R CB 0.844 31.214 30.300 0.117 0.000 1.456 204 R HN 0.631 nan 8.270 nan 0.000 0.540 205 G N 0.531 109.437 108.800 0.176 0.000 3.015 205 G HA2 0.326 4.235 3.960 -0.086 0.000 0.281 205 G HA3 0.326 4.235 3.960 -0.086 0.000 0.281 205 G C -1.249 173.702 174.900 0.085 0.000 1.386 205 G CA -0.572 44.608 45.100 0.133 0.000 0.959 205 G HN -0.079 nan 8.290 nan 0.000 0.522 206 K N 0.274 120.709 120.400 0.058 0.000 2.349 206 K HA 0.371 4.639 4.320 -0.086 0.000 0.288 206 K C -0.443 176.178 176.600 0.035 0.000 1.058 206 K CA -0.168 56.136 56.287 0.029 0.000 0.953 206 K CB 0.283 32.794 32.500 0.019 0.000 0.997 206 K HN 0.274 nan 8.250 nan 0.000 0.477 207 I N 4.055 124.640 120.570 0.025 0.000 2.312 207 I HA 0.140 4.259 4.170 -0.086 0.000 0.290 207 I C -0.331 175.791 176.117 0.008 0.000 1.008 207 I CA -0.526 60.791 61.300 0.029 0.000 1.226 207 I CB 1.815 39.836 38.000 0.034 0.000 1.371 207 I HN 0.503 nan 8.210 nan 0.000 0.468 208 T N 5.918 120.483 114.554 0.018 0.000 2.772 208 T HA 0.767 5.065 4.350 -0.086 0.000 0.288 208 T C -0.246 174.463 174.700 0.015 0.000 0.994 208 T CA -0.546 61.560 62.100 0.009 0.000 0.951 208 T CB 1.439 70.315 68.868 0.013 0.000 0.933 208 T HN 0.736 nan 8.240 nan 0.000 0.447 209 A N 1.723 124.541 122.820 -0.002 0.000 2.612 209 A HA 0.856 5.124 4.320 -0.086 0.000 0.293 209 A C 1.025 178.599 177.584 -0.016 0.000 1.075 209 A CA -0.287 51.747 52.037 -0.005 0.000 0.680 209 A CB 0.438 19.427 19.000 -0.018 0.000 1.279 209 A HN 0.776 nan 8.150 nan 0.000 0.411 210 A N 0.004 122.816 122.820 -0.014 0.000 1.908 210 A HA 0.202 4.470 4.320 -0.086 0.000 0.218 210 A C 0.649 178.217 177.584 -0.028 0.000 1.181 210 A CA 1.955 53.982 52.037 -0.017 0.000 0.627 210 A CB -0.279 18.715 19.000 -0.011 0.000 0.818 210 A HN 0.771 nan 8.150 nan 0.000 0.445 211 E N -1.863 118.315 120.200 -0.037 0.000 2.352 211 E HA 0.589 4.887 4.350 -0.086 0.000 0.280 211 E C -1.752 174.807 176.600 -0.067 0.000 0.930 211 E CA -0.520 55.850 56.400 -0.051 0.000 0.765 211 E CB 1.920 31.595 29.700 -0.041 0.000 1.219 211 E HN 0.255 nan 8.360 nan 0.000 0.434 212 I N 1.564 122.078 120.570 -0.093 0.000 2.389 212 I HA 0.302 4.420 4.170 -0.086 0.000 0.288 212 I C -0.605 175.411 176.117 -0.168 0.000 0.999 212 I CA -0.461 60.767 61.300 -0.119 0.000 1.129 212 I CB 1.893 39.816 38.000 -0.128 0.000 1.288 212 I HN 0.269 nan 8.210 nan 0.000 0.444 213 S N 4.915 120.504 115.700 -0.186 0.000 2.552 213 S HA 0.742 5.160 4.470 -0.086 0.000 0.314 213 S C -0.386 173.989 174.600 -0.374 0.000 1.099 213 S CA -0.589 57.408 58.200 -0.338 0.000 1.070 213 S CB 1.696 64.756 63.200 -0.233 0.000 0.998 213 S HN 0.675 nan 8.310 nan 0.000 0.474 214 A N 3.421 125.964 122.820 -0.462 0.000 2.304 214 A HA 0.837 5.105 4.320 -0.086 0.000 0.314 214 A C -1.066 176.345 177.584 -0.288 0.000 1.187 214 A CA -0.546 51.361 52.037 -0.216 0.000 0.810 214 A CB 0.249 19.220 19.000 -0.048 0.000 1.183 214 A HN 0.698 nan 8.150 nan 0.000 0.487 215 F N 1.829 121.808 119.950 0.047 0.000 2.477 215 F HA 0.552 5.032 4.527 -0.079 0.000 0.335 215 F C 0.859 176.764 175.800 0.175 0.000 1.130 215 F CA -0.316 57.772 58.000 0.147 0.000 0.948 215 F CB 2.605 41.775 39.000 0.284 0.000 1.154 215 F HN 0.620 nan 8.300 nan 0.000 0.439 216 T N -0.090 114.645 114.554 0.301 0.000 2.940 216 T HA 0.951 5.249 4.350 -0.086 0.000 0.288 216 T C 0.092 174.906 174.700 0.191 0.000 1.045 216 T CA -0.325 61.910 62.100 0.224 0.000 1.018 216 T CB 1.753 70.723 68.868 0.169 0.000 1.151 216 T HN 1.381 nan 8.240 nan 0.000 0.529 217 G N 0.609 109.495 108.800 0.144 0.000 2.549 217 G HA2 -0.009 3.899 3.960 -0.086 0.000 0.404 217 G HA3 -0.009 3.899 3.960 -0.086 0.000 0.404 217 G C -1.206 173.752 174.900 0.097 0.000 1.292 217 G CA -0.861 44.299 45.100 0.100 0.000 0.935 217 G HN 0.940 nan 8.290 nan 0.000 0.512 218 Q N 0.870 120.701 119.800 0.052 0.000 2.431 218 Q HA 0.524 4.812 4.340 -0.086 0.000 0.249 218 Q C -0.282 175.704 176.000 -0.024 0.000 1.025 218 Q CA -0.230 55.593 55.803 0.034 0.000 0.835 218 Q CB 0.715 29.468 28.738 0.025 0.000 1.207 218 Q HN 0.524 nan 8.270 nan 0.000 0.490 219 N N 0.376 119.039 118.700 -0.061 0.000 2.284 219 N HA 0.433 5.121 4.740 -0.086 0.000 0.289 219 N C -1.173 174.170 175.510 -0.278 0.000 1.179 219 N CA -0.781 52.102 53.050 -0.278 0.000 0.774 219 N CB 1.982 40.086 38.487 -0.639 0.000 1.548 219 N HN 0.362 nan 8.380 nan 0.000 0.473 220 T N -1.221 113.134 114.554 -0.332 0.000 2.867 220 T HA 0.685 4.984 4.350 -0.086 0.000 0.282 220 T C -0.892 173.551 174.700 -0.428 0.000 1.000 220 T CA -0.437 61.529 62.100 -0.224 0.000 1.042 220 T CB 0.331 69.129 68.868 -0.117 0.000 0.973 220 T HN 0.236 nan 8.240 nan 0.000 0.465 221 F N 0.993 120.912 119.950 -0.052 0.000 2.577 221 F HA 0.599 5.073 4.527 -0.089 0.000 0.318 221 F C 1.048 176.745 175.800 -0.173 0.000 1.065 221 F CA -0.993 56.953 58.000 -0.090 0.000 0.929 221 F CB 2.203 41.179 39.000 -0.040 0.000 1.237 221 F HN 0.893 nan 8.300 nan 0.000 0.468 222 S N 0.690 116.392 115.700 0.003 0.000 2.617 222 S HA 0.109 4.527 4.470 -0.086 0.000 0.259 222 S C 0.758 175.138 174.600 -0.368 0.000 1.301 222 S CA -0.467 57.628 58.200 -0.175 0.000 0.984 222 S CB 0.768 63.893 63.200 -0.125 0.000 0.954 222 S HN 0.687 nan 8.310 nan 0.000 0.572 223 Q N 0.205 119.661 119.800 -0.573 0.000 2.297 223 Q HA -0.097 4.191 4.340 -0.086 0.000 0.208 223 Q C 0.933 176.444 176.000 -0.815 0.000 0.981 223 Q CA 2.007 57.362 55.803 -0.746 0.000 0.876 223 Q CB -0.551 27.699 28.738 -0.813 0.000 0.921 223 Q HN 0.917 nan 8.270 nan 0.000 0.446 224 H N -2.241 116.651 119.070 -0.297 0.000 2.505 224 H HA 0.235 4.739 4.556 -0.087 0.000 0.286 224 H C -0.725 174.550 175.328 -0.088 0.000 1.072 224 H CA -0.433 55.508 56.048 -0.177 0.000 1.141 224 H CB 0.167 29.902 29.762 -0.045 0.000 1.550 224 H HN 0.032 nan 8.280 nan 0.000 0.547 225 F N 0.272 120.212 119.950 -0.017 0.000 3.018 225 F HA -0.261 4.217 4.527 -0.082 0.000 0.287 225 F C -0.341 175.430 175.800 -0.048 0.000 0.813 225 F CA 0.047 57.935 58.000 -0.186 0.000 1.209 225 F CB -1.955 36.706 39.000 -0.566 0.000 1.321 225 F HN 0.318 nan 8.300 nan 0.000 0.477 226 D N 1.721 122.213 120.400 0.154 0.000 2.389 226 D HA 0.321 4.909 4.640 -0.086 0.000 0.247 226 D C 0.855 177.218 176.300 0.105 0.000 1.128 226 D CA 0.021 54.106 54.000 0.142 0.000 0.884 226 D CB 1.144 41.999 40.800 0.092 0.000 1.194 226 D HN 0.187 nan 8.370 nan 0.000 0.441 227 I N 2.903 123.498 120.570 0.042 0.000 2.379 227 I HA -0.023 4.095 4.170 -0.086 0.000 0.290 227 I C 1.524 177.566 176.117 -0.125 0.000 1.063 227 I CA -0.207 60.992 61.300 -0.168 0.000 1.351 227 I CB 0.765 38.687 38.000 -0.130 0.000 1.410 227 I HN 0.229 nan 8.210 nan 0.000 0.505 228 L N 5.012 126.129 121.223 -0.177 0.000 2.357 228 L HA 0.163 4.451 4.340 -0.086 0.000 0.211 228 L C 0.668 177.470 176.870 -0.113 0.000 1.075 228 L CA 0.297 55.068 54.840 -0.114 0.000 0.830 228 L CB -0.193 41.806 42.059 -0.101 0.000 0.996 228 L HN 0.766 nan 8.230 nan 0.000 0.467 229 S N -2.046 113.562 115.700 -0.154 0.000 2.595 229 S HA 0.635 5.054 4.470 -0.086 0.000 0.270 229 S C -0.838 173.680 174.600 -0.138 0.000 1.145 229 S CA -0.765 57.367 58.200 -0.113 0.000 0.825 229 S CB 2.215 65.362 63.200 -0.087 0.000 1.107 229 S HN -0.066 nan 8.310 nan 0.000 0.461 230 S N 0.515 116.161 115.700 -0.090 0.000 2.564 230 S HA 0.600 5.019 4.470 -0.086 0.000 0.274 230 S C -1.414 173.160 174.600 -0.043 0.000 1.124 230 S CA -0.844 57.310 58.200 -0.076 0.000 0.869 230 S CB 1.871 65.036 63.200 -0.058 0.000 1.105 230 S HN 0.759 nan 8.310 nan 0.000 0.472 231 Q N 1.031 120.813 119.800 -0.029 0.000 2.301 231 Q HA 0.453 4.742 4.340 -0.086 0.000 0.267 231 Q C -0.850 175.148 176.000 -0.002 0.000 1.035 231 Q CA -0.790 55.006 55.803 -0.013 0.000 0.856 231 Q CB 1.962 30.696 28.738 -0.006 0.000 1.337 231 Q HN 0.462 nan 8.270 nan 0.000 0.450 232 K N 3.039 123.440 120.400 0.001 0.000 2.248 232 K HA 0.292 4.561 4.320 -0.086 0.000 0.281 232 K C -2.233 174.373 176.600 0.010 0.000 1.054 232 K CA -1.740 54.552 56.287 0.008 0.000 0.903 232 K CB 0.604 33.108 32.500 0.007 0.000 1.077 232 K HN 0.320 nan 8.250 nan 0.000 0.474 233 P HA -0.069 nan 4.420 nan 0.000 0.272 233 P C 1.014 178.323 177.300 0.014 0.000 1.223 233 P CA -0.360 62.750 63.100 0.017 0.000 0.784 233 P CB 0.939 32.652 31.700 0.022 0.000 0.923 234 V N 0.108 120.029 119.914 0.013 0.000 2.407 234 V HA -0.078 3.991 4.120 -0.086 0.000 0.248 234 V C 1.007 177.108 176.094 0.011 0.000 1.055 234 V CA 1.852 64.159 62.300 0.011 0.000 1.049 234 V CB -1.432 30.397 31.823 0.010 0.000 0.662 234 V HN 0.750 nan 8.190 nan 0.000 0.455 235 S N -0.560 115.147 115.700 0.013 0.000 2.671 235 S HA 0.850 5.268 4.470 -0.086 0.000 0.299 235 S C -0.073 174.536 174.600 0.015 0.000 1.116 235 S CA -0.313 57.895 58.200 0.012 0.000 0.912 235 S CB 1.567 64.773 63.200 0.010 0.000 1.130 235 S HN 1.321 nan 8.310 nan 0.000 0.501 236 A N 0.771 123.600 122.820 0.015 0.000 2.540 236 A HA 0.474 4.742 4.320 -0.086 0.000 0.239 236 A C -0.196 177.400 177.584 0.021 0.000 1.061 236 A CA -0.191 51.857 52.037 0.018 0.000 0.758 236 A CB -0.670 18.340 19.000 0.017 0.000 0.991 236 A HN 0.815 nan 8.150 nan 0.000 0.502 237 L N 3.676 124.916 121.223 0.028 0.000 2.356 237 L HA 0.274 4.562 4.340 -0.086 0.000 0.264 237 L C -0.835 176.058 176.870 0.039 0.000 1.029 237 L CA -0.508 54.351 54.840 0.032 0.000 0.897 237 L CB 0.815 42.897 42.059 0.039 0.000 1.256 237 L HN 0.633 nan 8.230 nan 0.000 0.444 238 D N 1.373 121.792 120.400 0.032 0.000 2.210 238 D HA 0.361 4.949 4.640 -0.086 0.000 0.249 238 D C -0.244 176.082 176.300 0.042 0.000 1.078 238 D CA -0.015 54.011 54.000 0.043 0.000 0.875 238 D CB 2.176 42.996 40.800 0.034 0.000 1.175 238 D HN 0.241 nan 8.370 nan 0.000 0.440 239 S N 0.966 116.704 115.700 0.064 0.000 2.638 239 S HA 0.520 4.939 4.470 -0.086 0.000 0.298 239 S C -0.993 173.657 174.600 0.083 0.000 1.111 239 S CA -0.649 57.565 58.200 0.023 0.000 1.027 239 S CB 1.387 64.608 63.200 0.035 0.000 1.064 239 S HN 0.459 nan 8.310 nan 0.000 0.525 240 Y N 1.346 121.490 120.300 -0.260 0.000 2.362 240 Y HA 0.535 5.100 4.550 0.025 0.000 0.326 240 Y C -2.278 173.417 175.900 -0.342 0.000 1.083 240 Y CA -1.186 56.819 58.100 -0.159 0.000 1.073 240 Y CB 0.621 39.036 38.460 -0.075 0.000 1.211 240 Y HN 0.591 nan 8.280 nan 0.000 0.433 241 F N 8.536 128.248 119.950 -0.396 0.000 2.359 241 F HA 0.350 4.781 4.527 -0.160 0.000 0.369 241 F C -0.225 175.266 175.800 -0.515 0.000 1.084 241 F CA -0.720 57.058 58.000 -0.370 0.000 1.096 241 F CB 0.466 39.355 39.000 -0.185 0.000 1.335 241 F HN 0.498 nan 8.300 nan 0.000 0.457 242 F N 1.825 121.398 119.950 -0.628 0.000 2.139 242 F HA 0.748 5.248 4.527 -0.044 0.000 0.273 242 F C 1.315 177.044 175.800 -0.119 0.000 1.058 242 F CA 0.789 58.572 58.000 -0.361 0.000 1.149 242 F CB 0.109 38.963 39.000 -0.243 0.000 1.739 242 F HN 0.606 nan 8.300 nan 0.000 0.536 243 G N 0.978 109.362 108.800 -0.693 0.000 2.668 243 G HA2 -0.110 3.799 3.960 -0.086 0.000 0.266 243 G HA3 -0.110 3.799 3.960 -0.086 0.000 0.266 243 G C -1.021 173.721 174.900 -0.262 0.000 1.328 243 G CA -0.218 44.684 45.100 -0.330 0.000 0.911 243 G HN 1.256 nan 8.290 nan 0.000 0.567 244 S N -0.971 114.649 115.700 -0.133 0.000 2.607 244 S HA 0.811 5.229 4.470 -0.086 0.000 0.303 244 S C -0.121 174.438 174.600 -0.068 0.000 1.086 244 S CA -0.799 57.334 58.200 -0.111 0.000 0.995 244 S CB 2.127 65.272 63.200 -0.091 0.000 1.084 244 S HN 0.724 nan 8.310 nan 0.000 0.507 245 M N 2.194 121.746 119.600 -0.080 0.000 2.053 245 M HA 0.304 4.732 4.480 -0.086 0.000 0.297 245 M C -0.959 175.302 176.300 -0.065 0.000 0.921 245 M CA -0.334 54.922 55.300 -0.074 0.000 0.918 245 M CB 1.789 34.320 32.600 -0.115 0.000 1.499 245 M HN 0.757 nan 8.290 nan 0.000 0.422 246 Q N 2.658 122.430 119.800 -0.045 0.000 2.571 246 Q HA 0.481 4.770 4.340 -0.086 0.000 0.222 246 Q C -1.194 174.784 176.000 -0.036 0.000 1.167 246 Q CA 0.130 55.910 55.803 -0.038 0.000 0.966 246 Q CB 0.822 29.545 28.738 -0.024 0.000 1.274 246 Q HN 0.619 nan 8.270 nan 0.000 0.552 247 S N 1.237 116.910 115.700 -0.046 0.000 2.556 247 S HA 0.532 4.950 4.470 -0.086 0.000 0.280 247 S C 0.468 175.038 174.600 -0.050 0.000 1.141 247 S CA -0.172 58.000 58.200 -0.046 0.000 0.883 247 S CB 0.733 63.898 63.200 -0.058 0.000 1.103 247 S HN 0.622 nan 8.310 nan 0.000 0.453 248 G N 1.977 110.752 108.800 -0.042 0.000 2.534 248 G HA2 0.132 4.040 3.960 -0.086 0.000 0.217 248 G HA3 0.132 4.040 3.960 -0.086 0.000 0.217 248 G C 0.433 175.304 174.900 -0.049 0.000 1.128 248 G CA 0.345 45.420 45.100 -0.041 0.000 0.784 248 G HN 0.648 nan 8.290 nan 0.000 0.542 249 R N -0.427 120.038 120.500 -0.057 0.000 2.510 249 R HA 0.581 4.870 4.340 -0.086 0.000 0.294 249 R C -1.700 174.546 176.300 -0.091 0.000 1.056 249 R CA -0.599 55.461 56.100 -0.066 0.000 0.918 249 R CB 0.994 31.263 30.300 -0.052 0.000 1.187 249 R HN 0.027 nan 8.270 nan 0.000 0.437 250 I N 3.774 124.276 120.570 -0.113 0.000 2.498 250 I HA 0.529 4.647 4.170 -0.086 0.000 0.290 250 I C -0.386 175.627 176.117 -0.174 0.000 1.032 250 I CA -0.826 60.379 61.300 -0.158 0.000 1.073 250 I CB 2.243 40.136 38.000 -0.179 0.000 1.251 250 I HN 0.451 nan 8.210 nan 0.000 0.426 251 R N 6.428 126.796 120.500 -0.219 0.000 2.575 251 R HA 0.721 5.009 4.340 -0.086 0.000 0.293 251 R C -1.336 174.771 176.300 -0.321 0.000 0.983 251 R CA -0.734 55.225 56.100 -0.235 0.000 0.887 251 R CB 2.607 32.769 30.300 -0.230 0.000 1.184 251 R HN 0.524 nan 8.270 nan 0.000 0.445 252 I N 4.552 124.962 120.570 -0.267 0.000 2.410 252 I HA 0.387 4.505 4.170 -0.086 0.000 0.286 252 I C -0.550 175.474 176.117 -0.155 0.000 1.009 252 I CA -0.861 60.290 61.300 -0.247 0.000 1.111 252 I CB 1.597 39.453 38.000 -0.240 0.000 1.262 252 I HN 0.330 nan 8.210 nan 0.000 0.443 253 I N 5.304 125.790 120.570 -0.140 0.000 2.378 253 I HA 0.401 4.519 4.170 -0.086 0.000 0.291 253 I C -0.396 175.771 176.117 0.083 0.000 0.992 253 I CA -0.553 60.747 61.300 -0.001 0.000 1.154 253 I CB 1.410 39.462 38.000 0.088 0.000 1.315 253 I HN 0.527 nan 8.210 nan 0.000 0.448 254 N N 3.674 122.422 118.700 0.080 0.000 2.399 254 N HA 0.298 4.986 4.740 -0.086 0.000 0.284 254 N C 0.472 176.029 175.510 0.078 0.000 1.025 254 N CA -0.232 52.876 53.050 0.096 0.000 0.885 254 N CB 1.750 40.290 38.487 0.088 0.000 1.339 254 N HN 0.681 nan 8.380 nan 0.000 0.487 255 T N -0.421 114.181 114.554 0.079 0.000 3.069 255 T HA 0.327 4.626 4.350 -0.086 0.000 0.252 255 T C 0.678 175.401 174.700 0.037 0.000 1.053 255 T CA -0.254 61.875 62.100 0.049 0.000 0.964 255 T CB 0.073 68.960 68.868 0.031 0.000 1.005 255 T HN 0.456 nan 8.240 nan 0.000 0.532 256 A N 2.233 125.081 122.820 0.047 0.000 2.544 256 A HA 0.448 4.716 4.320 -0.086 0.000 0.301 256 A C -0.116 177.488 177.584 0.033 0.000 1.368 256 A CA -0.591 51.469 52.037 0.038 0.000 1.045 256 A CB -0.396 18.631 19.000 0.045 0.000 1.129 256 A HN 0.444 nan 8.150 nan 0.000 0.540 257 E N 1.527 121.741 120.200 0.024 0.000 2.614 257 E HA 0.341 4.639 4.350 -0.086 0.000 0.245 257 E C 1.300 177.913 176.600 0.022 0.000 1.039 257 E CA 1.393 57.805 56.400 0.021 0.000 0.948 257 E CB -0.165 29.544 29.700 0.014 0.000 0.937 257 E HN 1.132 nan 8.360 nan 0.000 0.498 258 G N 2.449 111.264 108.800 0.024 0.000 2.217 258 G HA2 -0.302 3.606 3.960 -0.086 0.000 0.246 258 G HA3 -0.302 3.606 3.960 -0.086 0.000 0.246 258 G C 0.589 175.506 174.900 0.028 0.000 0.990 258 G CA 0.189 45.304 45.100 0.024 0.000 0.627 258 G HN 0.509 nan 8.290 nan 0.000 0.522 259 S N 0.215 115.935 115.700 0.034 0.000 2.632 259 S HA 0.632 5.050 4.470 -0.086 0.000 0.267 259 S C 0.820 175.450 174.600 0.050 0.000 1.276 259 S CA 0.157 58.381 58.200 0.040 0.000 0.998 259 S CB 1.498 64.724 63.200 0.044 0.000 0.953 259 S HN 1.249 nan 8.310 nan 0.000 0.547 260 G N -0.116 108.719 108.800 0.058 0.000 2.437 260 G HA2 0.555 4.463 3.960 -0.086 0.000 0.319 260 G HA3 0.555 4.463 3.960 -0.086 0.000 0.319 260 G C -1.254 173.707 174.900 0.102 0.000 1.158 260 G CA -0.470 44.674 45.100 0.073 0.000 0.899 260 G HN 0.557 nan 8.290 nan 0.000 0.502 261 V N 1.193 121.178 119.914 0.117 0.000 2.350 261 V HA 0.387 4.456 4.120 -0.086 0.000 0.285 261 V C 0.008 176.206 176.094 0.175 0.000 1.014 261 V CA -0.718 61.685 62.300 0.172 0.000 0.831 261 V CB 1.215 33.127 31.823 0.147 0.000 1.000 261 V HN 0.718 nan 8.190 nan 0.000 0.433 262 K N 5.039 125.578 120.400 0.232 0.000 2.274 262 K HA 0.756 5.024 4.320 -0.086 0.000 0.262 262 K C -0.952 175.792 176.600 0.240 0.000 0.961 262 K CA -0.414 56.024 56.287 0.252 0.000 0.833 262 K CB 1.185 33.876 32.500 0.319 0.000 1.102 262 K HN 0.572 nan 8.250 nan 0.000 0.436 263 L N 0.000 121.315 121.223 0.153 0.000 2.949 263 L HA 0.000 4.288 4.340 -0.086 0.000 0.249 263 L CA 0.000 54.874 54.840 0.057 0.000 0.813 263 L CB 0.000 42.072 42.059 0.021 0.000 0.961 263 L HN 0.000 nan 8.230 nan 0.000 0.502