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 3gch_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVNGEEAVPG SWPWQVSLQD KTGFHFcGGS LINENWVVTA AHcGVTTSDV DATA SEQUENCE VVAGEFDQGS SSEKIQKLKI AKVFKNSKYN SLTINNDITL LKLSTAASFS DATA SEQUENCE QTVSAVCLPS ASDDFAAGTT CVTTGWGLTR Y 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.123 176.117 0.010 0.000 1.063 16 I CA 0.000 61.297 61.300 -0.005 0.000 1.566 16 I CB 0.000 37.979 38.000 -0.035 0.000 1.214 17 V N 6.474 126.400 119.914 0.020 0.000 2.455 17 V HA 0.280 4.400 4.120 -0.000 0.000 0.273 17 V C 1.019 177.123 176.094 0.017 0.000 1.045 17 V CA 0.129 62.448 62.300 0.031 0.000 0.976 17 V CB 0.952 32.800 31.823 0.041 0.000 0.993 17 V HN 0.953 nan 8.190 nan 0.000 0.475 18 N N 2.978 121.688 118.700 0.016 0.000 2.862 18 N HA -0.129 4.611 4.740 -0.000 0.000 0.248 18 N C 0.068 175.583 175.510 0.008 0.000 1.116 18 N CA 1.037 54.095 53.050 0.013 0.000 0.727 18 N CB -0.888 37.608 38.487 0.014 0.000 1.083 18 N HN 0.969 nan 8.380 nan 0.000 0.555 19 G N -0.509 108.293 108.800 0.003 0.000 2.601 19 G HA2 0.717 4.677 3.960 -0.000 0.000 0.317 19 G HA3 0.717 4.677 3.960 -0.000 0.000 0.317 19 G C -0.599 174.304 174.900 0.006 0.000 1.246 19 G CA -0.466 44.634 45.100 -0.001 0.000 1.012 19 G HN 0.280 nan 8.290 nan 0.000 0.494 20 E N -0.842 119.366 120.200 0.014 0.000 2.392 20 E HA 0.356 4.706 4.350 -0.000 0.000 0.269 20 E C -0.880 175.743 176.600 0.039 0.000 0.924 20 E CA -0.841 55.576 56.400 0.028 0.000 0.784 20 E CB 2.300 32.024 29.700 0.040 0.000 1.292 20 E HN 0.548 nan 8.360 nan 0.000 0.447 21 E N 0.815 121.050 120.200 0.058 0.000 2.384 21 E HA 0.284 4.634 4.350 -0.000 0.000 0.266 21 E C -0.710 175.981 176.600 0.153 0.000 1.012 21 E CA -0.277 56.187 56.400 0.107 0.000 0.901 21 E CB 0.595 30.374 29.700 0.132 0.000 0.967 21 E HN 0.531 nan 8.360 nan 0.000 0.435 22 A N 3.487 126.444 122.820 0.228 0.000 2.296 22 A HA 0.294 4.614 4.320 -0.000 0.000 0.264 22 A C -0.436 177.184 177.584 0.059 0.000 1.097 22 A CA -0.633 51.530 52.037 0.210 0.000 0.811 22 A CB 0.756 19.941 19.000 0.308 0.000 1.072 22 A HN 0.496 nan 8.150 nan 0.000 0.495 23 V N 1.718 121.557 119.914 -0.124 0.000 2.498 23 V HA 0.237 4.357 4.120 -0.000 0.000 0.279 23 V C -2.212 173.608 176.094 -0.455 0.000 1.048 23 V CA -1.154 60.970 62.300 -0.293 0.000 0.967 23 V CB 1.031 32.698 31.823 -0.261 0.000 0.988 23 V HN 0.701 nan 8.190 nan 0.000 0.473 24 P HA 0.224 nan 4.420 nan 0.000 0.263 24 P C 0.818 177.888 177.300 -0.383 0.000 1.247 24 P CA 1.038 63.675 63.100 -0.772 0.000 0.876 24 P CB 0.202 31.339 31.700 -0.938 0.000 0.928 25 G N 2.940 111.574 108.800 -0.276 0.000 2.141 25 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.231 25 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.231 25 G C 0.939 175.645 174.900 -0.323 0.000 0.984 25 G CA 0.326 45.294 45.100 -0.219 0.000 0.660 25 G HN 0.520 nan 8.290 nan 0.000 0.525 26 S N -1.672 113.766 115.700 -0.437 0.000 2.603 26 S HA 0.239 4.709 4.470 -0.000 0.000 0.220 26 S C 0.509 174.510 174.600 -0.998 0.000 0.967 26 S CA 0.429 58.222 58.200 -0.677 0.000 0.920 26 S CB -0.295 62.449 63.200 -0.760 0.000 0.773 26 S HN 0.654 nan 8.310 nan 0.000 0.529 27 W N 1.527 122.500 121.300 -0.545 0.000 1.809 27 W HA 0.395 5.055 4.660 -0.000 0.000 0.298 27 W C -2.502 173.422 176.519 -0.992 0.000 0.905 27 W CA -1.897 54.882 57.345 -0.942 0.000 1.872 27 W CB 1.184 30.294 29.460 -0.584 0.000 2.092 27 W HN 0.065 nan 8.180 nan 0.000 0.403 28 P HA -0.142 nan 4.420 nan 0.000 0.239 28 P C 0.750 177.889 177.300 -0.269 0.000 1.184 28 P CA 1.174 64.025 63.100 -0.414 0.000 0.760 28 P CB -0.175 31.337 31.700 -0.314 0.000 0.884 29 W N -1.506 119.815 121.300 0.035 0.000 3.114 29 W HA 0.383 5.043 4.660 -0.000 0.000 0.279 29 W C 0.543 177.092 176.519 0.049 0.000 1.277 29 W CA -0.482 56.867 57.345 0.007 0.000 1.630 29 W CB -1.361 28.103 29.460 0.006 0.000 1.087 29 W HN -0.187 nan 8.180 nan 0.000 0.637 30 Q N 2.932 122.775 119.800 0.072 0.000 2.311 30 Q HA 0.304 4.644 4.340 -0.000 0.000 0.272 30 Q C -0.113 176.009 176.000 0.202 0.000 1.012 30 Q CA -0.128 55.757 55.803 0.138 0.000 0.891 30 Q CB 0.969 29.696 28.738 -0.018 0.000 1.201 30 Q HN 0.240 nan 8.270 nan 0.000 0.391 31 V N 0.760 120.810 119.914 0.227 0.000 3.019 31 V HA 0.889 5.009 4.120 -0.000 0.000 0.317 31 V C -0.520 175.745 176.094 0.285 0.000 1.094 31 V CA -0.769 61.661 62.300 0.217 0.000 1.000 31 V CB 1.988 33.894 31.823 0.139 0.000 1.060 31 V HN 0.710 nan 8.190 nan 0.000 0.443 32 S N 1.731 117.531 115.700 0.168 0.000 2.561 32 S HA 0.731 5.201 4.470 -0.000 0.000 0.303 32 S C -0.956 173.555 174.600 -0.148 0.000 1.110 32 S CA -0.670 57.560 58.200 0.051 0.000 1.034 32 S CB 0.857 63.969 63.200 -0.146 0.000 1.010 32 S HN 0.770 nan 8.310 nan 0.000 0.482 33 L N 4.401 125.397 121.223 -0.380 0.000 2.289 33 L HA 0.581 4.921 4.340 -0.000 0.000 0.285 33 L C 0.159 176.667 176.870 -0.604 0.000 1.049 33 L CA -0.314 54.251 54.840 -0.458 0.000 0.804 33 L CB 1.375 43.042 42.059 -0.653 0.000 1.195 33 L HN 0.657 nan 8.230 nan 0.000 0.428 34 Q N 1.529 121.234 119.800 -0.159 0.000 2.359 34 Q HA 0.303 4.643 4.340 -0.000 0.000 0.274 34 Q C -1.435 174.726 176.000 0.268 0.000 1.074 34 Q CA -1.048 54.793 55.803 0.064 0.000 0.810 34 Q CB 2.960 31.684 28.738 -0.024 0.000 1.342 34 Q HN 0.658 nan 8.270 nan 0.000 0.427 35 D N 0.534 121.149 120.400 0.358 0.000 2.387 35 D HA 0.036 4.676 4.640 -0.000 0.000 0.251 35 D C 0.806 177.183 176.300 0.129 0.000 1.141 35 D CA -0.583 53.550 54.000 0.221 0.000 0.987 35 D CB 0.732 41.623 40.800 0.151 0.000 1.116 35 D HN 0.511 nan 8.370 nan 0.000 0.491 36 K N -0.662 119.780 120.400 0.070 0.000 2.293 36 K HA -0.222 4.098 4.320 -0.000 0.000 0.204 36 K C 1.312 177.942 176.600 0.049 0.000 1.045 36 K CA 1.392 57.706 56.287 0.044 0.000 0.933 36 K CB -0.868 31.644 32.500 0.020 0.000 0.736 36 K HN 0.377 nan 8.250 nan 0.000 0.463 37 T N -0.018 114.578 114.554 0.069 0.000 2.857 37 T HA 0.036 4.386 4.350 -0.000 0.000 0.266 37 T C 1.296 176.058 174.700 0.103 0.000 1.048 37 T CA 1.621 63.766 62.100 0.074 0.000 1.139 37 T CB -0.180 68.728 68.868 0.067 0.000 0.874 37 T HN 0.702 nan 8.240 nan 0.000 0.455 38 G N 0.652 109.534 108.800 0.136 0.000 2.175 38 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.182 38 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.182 38 G C -0.003 174.982 174.900 0.142 0.000 1.003 38 G CA -0.307 44.850 45.100 0.096 0.000 0.666 38 G HN 0.522 nan 8.290 nan 0.000 0.506 39 F N 2.823 122.809 119.950 0.060 0.000 2.424 39 F HA 0.660 5.187 4.527 -0.000 0.000 0.356 39 F C 0.703 176.594 175.800 0.152 0.000 1.110 39 F CA -1.086 56.975 58.000 0.102 0.000 1.161 39 F CB 0.543 39.604 39.000 0.102 0.000 1.115 39 F HN 0.278 nan 8.300 nan 0.000 0.507 40 H N 7.049 125.843 119.070 -0.460 0.000 2.819 40 H HA 0.207 4.763 4.556 0.000 0.000 0.303 40 H C -0.144 174.760 175.328 -0.705 0.000 1.058 40 H CA 0.077 55.798 56.048 -0.544 0.000 1.471 40 H CB 0.358 29.799 29.762 -0.536 0.000 1.480 40 H HN 0.636 nan 8.280 nan 0.000 0.517 41 F N 1.396 120.801 119.950 -0.910 0.000 2.871 41 F HA 0.439 4.966 4.527 0.000 0.000 0.344 41 F C -0.702 174.849 175.800 -0.414 0.000 1.078 41 F CA -0.832 56.860 58.000 -0.514 0.000 1.149 41 F CB -0.229 38.756 39.000 -0.024 0.000 1.087 41 F HN 0.479 nan 8.300 nan 0.000 0.557 42 c N 0.323 118.142 118.600 -1.301 0.000 3.312 42 c HA 0.784 5.354 4.570 -0.000 0.000 0.332 42 c C 0.373 174.172 174.090 -0.485 0.000 1.340 42 c CA -0.464 55.483 56.329 -0.636 0.000 1.265 42 c CB 1.257 43.451 42.510 -0.527 0.000 1.563 42 c HN 0.720 nan 8.230 nan 0.000 0.471 43 G N 0.064 108.784 108.800 -0.134 0.000 2.537 43 G HA2 0.803 4.763 3.960 -0.000 0.000 0.323 43 G HA3 0.803 4.763 3.960 -0.000 0.000 0.323 43 G C -0.442 174.453 174.900 -0.009 0.000 1.207 43 G CA 0.167 45.288 45.100 0.036 0.000 0.976 43 G HN 1.280 nan 8.290 nan 0.000 0.487 44 G N -1.369 107.461 108.800 0.049 0.000 2.725 44 G HA2 0.601 4.561 3.960 -0.000 0.000 0.288 44 G HA3 0.601 4.561 3.960 -0.000 0.000 0.288 44 G C -1.269 173.694 174.900 0.104 0.000 1.399 44 G CA -0.371 44.759 45.100 0.051 0.000 0.859 44 G HN 0.791 nan 8.290 nan 0.000 0.479 45 S N -0.874 114.892 115.700 0.110 0.000 2.547 45 S HA 0.477 4.947 4.470 -0.000 0.000 0.281 45 S C -0.574 174.127 174.600 0.168 0.000 1.118 45 S CA -0.467 57.828 58.200 0.158 0.000 0.947 45 S CB 1.544 64.807 63.200 0.105 0.000 1.053 45 S HN 0.509 nan 8.310 nan 0.000 0.482 46 L N 3.848 125.207 121.223 0.226 0.000 2.361 46 L HA 0.338 4.678 4.340 -0.000 0.000 0.278 46 L C 0.897 177.888 176.870 0.200 0.000 1.113 46 L CA 0.020 55.004 54.840 0.240 0.000 0.849 46 L CB 0.334 42.537 42.059 0.240 0.000 1.155 46 L HN 0.753 nan 8.230 nan 0.000 0.452 47 I N 0.577 121.277 120.570 0.216 0.000 4.070 47 I HA 0.299 4.469 4.170 -0.000 0.000 0.328 47 I C 0.496 176.737 176.117 0.206 0.000 1.298 47 I CA -0.220 61.161 61.300 0.137 0.000 1.173 47 I CB -0.055 37.988 38.000 0.072 0.000 1.051 47 I HN 0.790 nan 8.210 nan 0.000 0.409 48 N N 0.620 119.528 118.700 0.348 0.000 3.514 48 N HA -0.003 4.737 4.740 -0.000 0.000 0.268 48 N C -0.791 175.014 175.510 0.491 0.000 1.391 48 N CA -0.294 53.019 53.050 0.439 0.000 0.821 48 N CB 0.434 39.070 38.487 0.248 0.000 1.563 48 N HN -0.073 nan 8.380 nan 0.000 0.426 49 E N -0.177 120.072 120.200 0.083 0.000 2.476 49 E HA 0.153 4.503 4.350 -0.000 0.000 0.191 49 E C -0.085 176.495 176.600 -0.033 0.000 1.064 49 E CA 0.319 56.590 56.400 -0.215 0.000 0.866 49 E CB -0.654 28.455 29.700 -0.984 0.000 0.952 49 E HN 0.505 nan 8.360 nan 0.000 0.492 50 N N -0.621 118.132 118.700 0.088 0.000 2.160 50 N HA 0.100 4.840 4.740 -0.000 0.000 0.226 50 N C -1.238 174.187 175.510 -0.141 0.000 1.256 50 N CA 0.026 53.067 53.050 -0.014 0.000 0.890 50 N CB 0.697 39.196 38.487 0.021 0.000 1.116 50 N HN 0.086 nan 8.380 nan 0.000 0.517 51 W N 0.493 121.842 121.300 0.082 0.000 3.405 51 W HA 0.425 5.085 4.660 -0.000 0.000 0.329 51 W C -0.771 175.806 176.519 0.096 0.000 1.142 51 W CA -0.474 56.920 57.345 0.081 0.000 1.235 51 W CB 1.142 30.631 29.460 0.049 0.000 1.341 51 W HN -0.417 nan 8.180 nan 0.000 0.481 52 V N 3.749 123.854 119.914 0.318 0.000 2.881 52 V HA 0.677 4.797 4.120 -0.000 0.000 0.316 52 V C -0.401 175.833 176.094 0.233 0.000 1.070 52 V CA -1.066 61.375 62.300 0.235 0.000 0.976 52 V CB 1.942 33.856 31.823 0.151 0.000 1.038 52 V HN 0.266 nan 8.190 nan 0.000 0.446 53 V N 0.713 120.718 119.914 0.152 0.000 2.487 53 V HA 0.850 4.970 4.120 -0.000 0.000 0.298 53 V C -0.299 175.828 176.094 0.055 0.000 1.028 53 V CA -0.205 62.155 62.300 0.100 0.000 0.860 53 V CB 1.037 32.886 31.823 0.043 0.000 0.991 53 V HN 0.947 nan 8.190 nan 0.000 0.427 54 T N 2.626 117.198 114.554 0.029 0.000 2.626 54 T HA 0.849 5.199 4.350 -0.000 0.000 0.279 54 T C -0.161 174.507 174.700 -0.053 0.000 0.983 54 T CA 0.076 62.166 62.100 -0.016 0.000 1.059 54 T CB 1.912 70.763 68.868 -0.028 0.000 1.396 54 T HN 1.459 nan 8.240 nan 0.000 0.519 55 A N 0.313 123.063 122.820 -0.117 0.000 2.316 55 A HA 0.743 5.063 4.320 -0.000 0.000 0.284 55 A C 1.535 178.959 177.584 -0.267 0.000 1.115 55 A CA 0.148 52.068 52.037 -0.195 0.000 0.812 55 A CB 0.244 19.068 19.000 -0.293 0.000 1.064 55 A HN 1.242 nan 8.150 nan 0.000 0.489 56 A N 0.852 123.465 122.820 -0.346 0.000 1.933 56 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 56 A C 1.843 179.189 177.584 -0.397 0.000 1.175 56 A CA 1.876 53.594 52.037 -0.532 0.000 0.628 56 A CB -1.056 17.166 19.000 -1.297 0.000 0.814 56 A HN 1.088 nan 8.150 nan 0.000 0.444 57 H N -1.427 117.505 119.070 -0.232 0.000 2.457 57 H HA -0.117 4.439 4.556 -0.000 0.000 0.294 57 H C 2.089 177.443 175.328 0.043 0.000 1.064 57 H CA 1.435 57.490 56.048 0.011 0.000 1.330 57 H CB -1.177 28.657 29.762 0.120 0.000 1.395 57 H HN 0.396 nan 8.280 nan 0.000 0.541 58 c N 1.160 119.497 118.600 -0.438 0.000 2.375 58 c HA -0.085 4.485 4.570 -0.000 0.000 0.274 58 c C 2.029 176.148 174.090 0.048 0.000 1.190 58 c CA 2.140 58.399 56.329 -0.117 0.000 1.775 58 c CB -1.450 41.041 42.510 -0.032 0.000 2.067 58 c HN 1.001 nan 8.230 nan 0.000 0.463 59 G N -0.536 108.267 108.800 0.006 0.000 2.303 59 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.260 59 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.260 59 G C -0.182 174.716 174.900 -0.004 0.000 1.106 59 G CA 0.119 45.219 45.100 0.000 0.000 0.900 59 G HN 0.503 nan 8.290 nan 0.000 0.495 60 V N 1.047 120.993 119.914 0.052 0.000 2.655 60 V HA 0.589 4.709 4.120 -0.000 0.000 0.300 60 V C 1.289 177.400 176.094 0.029 0.000 1.044 60 V CA 0.791 63.148 62.300 0.095 0.000 1.095 60 V CB 1.067 32.971 31.823 0.136 0.000 0.952 60 V HN 1.028 nan 8.190 nan 0.000 0.485 61 T N 0.057 114.622 114.554 0.019 0.000 2.905 61 T HA 0.367 4.717 4.350 -0.000 0.000 0.283 61 T C 0.833 175.530 174.700 -0.004 0.000 1.031 61 T CA 0.125 62.219 62.100 -0.010 0.000 1.002 61 T CB 1.731 70.581 68.868 -0.030 0.000 1.200 61 T HN 0.771 nan 8.240 nan 0.000 0.560 62 T N -1.729 112.811 114.554 -0.022 0.000 3.144 62 T HA 0.191 4.541 4.350 -0.000 0.000 0.249 62 T C 1.234 175.925 174.700 -0.014 0.000 1.089 62 T CA 0.133 62.217 62.100 -0.026 0.000 0.989 62 T CB -0.573 68.264 68.868 -0.051 0.000 0.992 62 T HN 0.461 nan 8.240 nan 0.000 0.540 63 S N 1.286 116.983 115.700 -0.006 0.000 2.535 63 S HA 0.168 4.638 4.470 -0.000 0.000 0.214 63 S C 0.180 174.794 174.600 0.024 0.000 0.980 63 S CA -0.457 57.743 58.200 0.001 0.000 0.907 63 S CB 0.076 63.271 63.200 -0.008 0.000 0.790 63 S HN 0.578 nan 8.310 nan 0.000 0.510 64 D N 1.683 122.111 120.400 0.047 0.000 2.312 64 D HA 0.374 5.014 4.640 -0.000 0.000 0.248 64 D C -0.341 176.000 176.300 0.069 0.000 1.086 64 D CA -0.210 53.851 54.000 0.101 0.000 0.948 64 D CB 1.712 42.633 40.800 0.202 0.000 1.162 64 D HN 0.060 nan 8.370 nan 0.000 0.446 65 V N 0.498 120.456 119.914 0.072 0.000 2.604 65 V HA 0.355 4.475 4.120 -0.000 0.000 0.305 65 V C -0.738 175.363 176.094 0.013 0.000 1.043 65 V CA -0.592 61.727 62.300 0.033 0.000 0.888 65 V CB 1.844 33.681 31.823 0.023 0.000 0.995 65 V HN 0.263 nan 8.190 nan 0.000 0.429 66 V N 6.880 126.800 119.914 0.009 0.000 2.498 66 V HA 0.459 4.579 4.120 -0.000 0.000 0.279 66 V C -0.077 176.025 176.094 0.013 0.000 1.048 66 V CA -0.115 62.189 62.300 0.008 0.000 0.967 66 V CB 1.508 33.348 31.823 0.029 0.000 0.988 66 V HN 0.732 nan 8.190 nan 0.000 0.473 67 V N 4.520 124.438 119.914 0.008 0.000 2.483 67 V HA 0.855 4.975 4.120 -0.000 0.000 0.297 67 V C 0.096 176.228 176.094 0.063 0.000 1.027 67 V CA -0.362 61.945 62.300 0.012 0.000 0.855 67 V CB 1.627 33.424 31.823 -0.042 0.000 0.995 67 V HN 1.009 nan 8.190 nan 0.000 0.424 68 A N 2.995 125.864 122.820 0.083 0.000 2.454 68 A HA 0.883 5.203 4.320 -0.000 0.000 0.302 68 A C 0.830 178.480 177.584 0.109 0.000 1.079 68 A CA 0.033 52.143 52.037 0.121 0.000 0.731 68 A CB 1.744 20.825 19.000 0.135 0.000 1.299 68 A HN 2.024 nan 8.150 nan 0.000 0.413 69 G N 0.014 108.889 108.800 0.125 0.000 2.176 69 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.232 69 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.232 69 G C 0.232 175.227 174.900 0.158 0.000 0.986 69 G CA 0.521 45.685 45.100 0.107 0.000 0.643 69 G HN 1.040 nan 8.290 nan 0.000 0.522 70 E N -0.894 119.430 120.200 0.207 0.000 2.408 70 E HA 0.580 4.930 4.350 -0.000 0.000 0.259 70 E C 0.772 177.668 176.600 0.493 0.000 1.110 70 E CA -0.032 56.519 56.400 0.252 0.000 0.929 70 E CB 0.218 29.981 29.700 0.105 0.000 0.971 70 E HN 0.427 nan 8.360 nan 0.000 0.438 71 F N 1.384 121.521 119.950 0.312 0.000 2.244 71 F HA 0.244 4.771 4.527 -0.000 0.000 0.272 71 F C -0.404 175.636 175.800 0.400 0.000 0.882 71 F CA -0.294 57.907 58.000 0.336 0.000 1.101 71 F CB 0.636 39.713 39.000 0.128 0.000 1.097 71 F HN 0.401 nan 8.300 nan 0.000 0.762 72 D N 1.486 121.932 120.400 0.078 0.000 2.427 72 D HA 0.201 4.841 4.640 -0.000 0.000 0.226 72 D C 0.570 176.829 176.300 -0.070 0.000 1.076 72 D CA -0.049 53.889 54.000 -0.102 0.000 0.849 72 D CB 1.581 42.374 40.800 -0.011 0.000 1.052 72 D HN 0.453 nan 8.370 nan 0.000 0.515 73 Q N 2.077 121.767 119.800 -0.183 0.000 2.234 73 Q HA -0.066 4.274 4.340 -0.000 0.000 0.206 73 Q C 1.451 177.356 176.000 -0.158 0.000 0.980 73 Q CA 1.146 56.775 55.803 -0.290 0.000 0.869 73 Q CB 0.204 28.647 28.738 -0.492 0.000 0.912 73 Q HN 0.507 nan 8.270 nan 0.000 0.436 74 G N 0.130 108.866 108.800 -0.106 0.000 3.233 74 G HA2 0.074 4.034 3.960 -0.000 0.000 0.227 74 G HA3 0.074 4.034 3.960 -0.000 0.000 0.227 74 G C -0.037 174.847 174.900 -0.028 0.000 1.175 74 G CA -0.247 44.816 45.100 -0.061 0.000 0.781 74 G HN 0.027 nan 8.290 nan 0.000 0.542 75 S N -0.312 115.378 115.700 -0.016 0.000 2.489 75 S HA 0.418 4.888 4.470 -0.000 0.000 0.291 75 S C 1.448 176.052 174.600 0.007 0.000 1.151 75 S CA -0.018 58.188 58.200 0.011 0.000 1.082 75 S CB 1.566 64.792 63.200 0.044 0.000 1.019 75 S HN 0.290 nan 8.310 nan 0.000 0.492 76 S N 2.394 118.100 115.700 0.010 0.000 2.486 76 S HA -0.020 4.450 4.470 -0.000 0.000 0.220 76 S C 1.425 176.034 174.600 0.015 0.000 1.011 76 S CA 0.775 58.980 58.200 0.008 0.000 0.921 76 S CB -0.204 63.000 63.200 0.006 0.000 0.785 76 S HN 0.685 nan 8.310 nan 0.000 0.517 77 S N 0.107 115.820 115.700 0.022 0.000 2.631 77 S HA 0.265 4.735 4.470 -0.000 0.000 0.217 77 S C 0.199 174.817 174.600 0.030 0.000 0.958 77 S CA -0.442 57.772 58.200 0.024 0.000 0.920 77 S CB -0.386 62.828 63.200 0.023 0.000 0.776 77 S HN 0.615 nan 8.310 nan 0.000 0.517 78 E N 2.050 122.273 120.200 0.037 0.000 2.081 78 E HA 0.204 4.554 4.350 -0.000 0.000 0.281 78 E C -0.362 176.262 176.600 0.040 0.000 0.986 78 E CA -0.429 56.001 56.400 0.049 0.000 0.796 78 E CB 0.547 30.292 29.700 0.074 0.000 1.085 78 E HN 0.231 nan 8.360 nan 0.000 0.398 79 K N 6.063 126.484 120.400 0.036 0.000 2.591 79 K HA -0.031 4.289 4.320 -0.000 0.000 0.222 79 K C 0.240 176.865 176.600 0.041 0.000 1.070 79 K CA -0.007 56.300 56.287 0.033 0.000 1.187 79 K CB -0.867 31.650 32.500 0.029 0.000 1.124 79 K HN 0.468 nan 8.250 nan 0.000 0.243 80 I N -1.652 118.943 120.570 0.041 0.000 2.764 80 I HA 0.126 4.296 4.170 -0.000 0.000 0.294 80 I C -0.298 175.844 176.117 0.041 0.000 1.045 80 I CA -0.802 60.526 61.300 0.047 0.000 1.340 80 I CB 0.984 39.004 38.000 0.033 0.000 1.436 80 I HN 0.132 nan 8.210 nan 0.000 0.567 81 Q N 3.877 123.708 119.800 0.052 0.000 2.400 81 Q HA 0.326 4.666 4.340 -0.000 0.000 0.255 81 Q C -1.138 174.885 176.000 0.039 0.000 1.008 81 Q CA -0.561 55.271 55.803 0.049 0.000 0.841 81 Q CB 1.536 30.317 28.738 0.072 0.000 1.220 81 Q HN 0.513 nan 8.270 nan 0.000 0.474 82 K N 3.525 123.939 120.400 0.025 0.000 2.220 82 K HA 0.246 4.566 4.320 -0.000 0.000 0.283 82 K C -0.468 176.142 176.600 0.017 0.000 1.098 82 K CA 0.000 56.297 56.287 0.016 0.000 0.928 82 K CB 0.342 32.847 32.500 0.008 0.000 1.214 82 K HN 0.362 nan 8.250 nan 0.000 0.442 83 L N 3.629 124.865 121.223 0.021 0.000 2.292 83 L HA 0.279 4.619 4.340 -0.000 0.000 0.284 83 L C 0.141 177.014 176.870 0.004 0.000 1.065 83 L CA -0.719 54.130 54.840 0.015 0.000 0.806 83 L CB 0.905 42.982 42.059 0.030 0.000 1.175 83 L HN 0.372 nan 8.230 nan 0.000 0.431 84 K N 3.092 123.487 120.400 -0.008 0.000 2.118 84 K HA 0.502 4.822 4.320 -0.000 0.000 0.264 84 K C -0.671 175.910 176.600 -0.032 0.000 1.000 84 K CA -0.318 55.959 56.287 -0.015 0.000 0.929 84 K CB 1.279 33.769 32.500 -0.017 0.000 1.021 84 K HN 0.378 nan 8.250 nan 0.000 0.463 85 I N 2.730 123.280 120.570 -0.033 0.000 2.301 85 I HA 0.078 4.248 4.170 -0.000 0.000 0.292 85 I C 0.982 177.053 176.117 -0.076 0.000 1.046 85 I CA -0.082 61.184 61.300 -0.056 0.000 1.282 85 I CB 1.445 39.424 38.000 -0.035 0.000 1.409 85 I HN 0.818 nan 8.210 nan 0.000 0.484 86 A N 7.024 129.779 122.820 -0.108 0.000 1.832 86 A HA 0.065 4.385 4.320 -0.000 0.000 0.214 86 A C 0.946 178.448 177.584 -0.137 0.000 1.200 86 A CA 1.222 53.192 52.037 -0.111 0.000 0.610 86 A CB 0.125 19.051 19.000 -0.123 0.000 0.842 86 A HN 0.624 nan 8.150 nan 0.000 0.444 87 K N -0.155 120.133 120.400 -0.186 0.000 2.482 87 K HA 0.514 4.834 4.320 -0.000 0.000 0.251 87 K C -1.717 174.697 176.600 -0.309 0.000 0.936 87 K CA -0.529 55.575 56.287 -0.305 0.000 0.791 87 K CB 2.549 34.768 32.500 -0.469 0.000 1.213 87 K HN 0.095 nan 8.250 nan 0.000 0.428 88 V N 3.179 122.927 119.914 -0.276 0.000 2.432 88 V HA 0.378 4.498 4.120 -0.000 0.000 0.275 88 V C -0.420 175.568 176.094 -0.176 0.000 1.043 88 V CA -0.498 61.733 62.300 -0.116 0.000 0.925 88 V CB 0.174 31.961 31.823 -0.061 0.000 0.985 88 V HN 0.567 nan 8.190 nan 0.000 0.466 89 F N 3.472 123.486 119.950 0.107 0.000 2.363 89 F HA 0.415 4.942 4.527 -0.000 0.000 0.366 89 F C 0.634 176.488 175.800 0.091 0.000 1.083 89 F CA -0.483 57.596 58.000 0.133 0.000 1.176 89 F CB 1.008 40.158 39.000 0.250 0.000 1.432 89 F HN 0.376 nan 8.300 nan 0.000 0.482 90 K N 2.394 122.911 120.400 0.195 0.000 2.322 90 K HA 0.067 4.387 4.320 -0.000 0.000 0.283 90 K C 0.410 177.090 176.600 0.133 0.000 1.042 90 K CA -0.463 55.891 56.287 0.112 0.000 0.958 90 K CB 0.482 33.035 32.500 0.089 0.000 0.984 90 K HN 0.414 nan 8.250 nan 0.000 0.473 91 N N 1.411 120.170 118.700 0.099 0.000 2.407 91 N HA -0.102 4.638 4.740 -0.000 0.000 0.250 91 N C 0.620 176.222 175.510 0.153 0.000 1.236 91 N CA 0.542 53.660 53.050 0.113 0.000 0.879 91 N CB 0.900 39.440 38.487 0.089 0.000 1.088 91 N HN 0.621 nan 8.380 nan 0.000 0.450 92 S N 2.408 118.183 115.700 0.126 0.000 2.562 92 S HA 0.078 4.548 4.470 -0.000 0.000 0.221 92 S C 0.939 175.604 174.600 0.108 0.000 0.975 92 S CA 0.272 58.543 58.200 0.119 0.000 0.918 92 S CB 0.105 63.359 63.200 0.091 0.000 0.772 92 S HN 0.537 nan 8.310 nan 0.000 0.531 93 K N 0.627 121.094 120.400 0.112 0.000 2.426 93 K HA 0.139 4.459 4.320 -0.000 0.000 0.193 93 K C 0.019 176.699 176.600 0.133 0.000 1.028 93 K CA -0.242 56.100 56.287 0.092 0.000 1.047 93 K CB -0.500 32.043 32.500 0.071 0.000 0.821 93 K HN 0.560 nan 8.250 nan 0.000 0.513 94 Y N 3.303 123.626 120.300 0.039 0.000 2.881 94 Y HA -0.114 4.436 4.550 -0.000 0.000 0.335 94 Y C 0.017 175.940 175.900 0.039 0.000 1.263 94 Y CA -0.291 57.836 58.100 0.045 0.000 1.572 94 Y CB -0.043 38.451 38.460 0.056 0.000 1.237 94 Y HN -0.052 nan 8.280 nan 0.000 0.568 95 N N 4.438 122.871 118.700 -0.444 0.000 2.696 95 N HA 0.056 4.796 4.740 -0.000 0.000 0.246 95 N C 0.610 175.723 175.510 -0.663 0.000 1.057 95 N CA 0.300 53.071 53.050 -0.466 0.000 0.867 95 N CB 1.158 39.544 38.487 -0.169 0.000 1.141 95 N HN 0.789 nan 8.380 nan 0.000 0.517 96 S N 2.610 117.759 115.700 -0.919 0.000 2.392 96 S HA -0.135 4.335 4.470 -0.000 0.000 0.232 96 S C 1.544 176.010 174.600 -0.224 0.000 1.041 96 S CA 1.172 59.027 58.200 -0.576 0.000 1.026 96 S CB 0.086 63.086 63.200 -0.335 0.000 0.845 96 S HN 0.510 nan 8.310 nan 0.000 0.465 97 L N 1.116 122.233 121.223 -0.177 0.000 2.341 97 L HA 0.099 4.439 4.340 -0.000 0.000 0.214 97 L C 2.636 179.463 176.870 -0.073 0.000 1.115 97 L CA 1.775 56.560 54.840 -0.093 0.000 0.820 97 L CB -0.848 41.167 42.059 -0.075 0.000 0.944 97 L HN 0.598 nan 8.230 nan 0.000 0.452 98 T N -4.564 109.934 114.554 -0.093 0.000 3.034 98 T HA 0.177 4.527 4.350 -0.000 0.000 0.248 98 T C 1.106 175.797 174.700 -0.015 0.000 1.040 98 T CA 0.325 62.396 62.100 -0.048 0.000 1.107 98 T CB 0.185 69.031 68.868 -0.038 0.000 0.932 98 T HN 0.137 nan 8.240 nan 0.000 0.474 99 I N 0.803 121.371 120.570 -0.004 0.000 5.780 99 I HA -0.209 3.961 4.170 -0.000 0.000 0.126 99 I C -0.117 176.094 176.117 0.156 0.000 1.817 99 I CA 0.033 61.417 61.300 0.141 0.000 2.038 99 I CB -2.808 35.247 38.000 0.091 0.000 3.390 99 I HN 0.474 nan 8.210 nan 0.000 0.169 100 N N 2.915 121.674 118.700 0.098 0.000 2.472 100 N HA 0.199 4.939 4.740 -0.000 0.000 0.277 100 N C 0.467 176.084 175.510 0.178 0.000 1.081 100 N CA -0.187 52.923 53.050 0.099 0.000 0.973 100 N CB 0.511 39.023 38.487 0.042 0.000 1.105 100 N HN 0.306 nan 8.380 nan 0.000 0.470 101 N N 2.030 120.824 118.700 0.156 0.000 2.780 101 N HA -0.176 4.564 4.740 -0.000 0.000 0.247 101 N C -1.326 174.310 175.510 0.210 0.000 1.076 101 N CA 0.490 53.636 53.050 0.160 0.000 0.688 101 N CB -1.036 37.537 38.487 0.144 0.000 0.957 101 N HN 0.683 nan 8.380 nan 0.000 0.551 102 D N 1.219 121.717 120.400 0.162 0.000 2.741 102 D HA 0.363 5.003 4.640 -0.000 0.000 0.233 102 D C -0.203 176.068 176.300 -0.049 0.000 1.160 102 D CA -0.025 53.992 54.000 0.030 0.000 1.003 102 D CB -0.125 40.788 40.800 0.189 0.000 1.064 102 D HN 0.419 nan 8.370 nan 0.000 0.503 103 I N 1.628 122.149 120.570 -0.083 0.000 2.534 103 I HA 0.307 4.477 4.170 -0.000 0.000 0.288 103 I C -1.037 175.043 176.117 -0.062 0.000 1.077 103 I CA -0.416 60.851 61.300 -0.055 0.000 1.051 103 I CB 1.914 39.904 38.000 -0.016 0.000 1.234 103 I HN 0.044 nan 8.210 nan 0.000 0.425 104 T N 5.754 120.285 114.554 -0.038 0.000 2.861 104 T HA 0.619 4.969 4.350 -0.000 0.000 0.287 104 T C -0.548 174.220 174.700 0.113 0.000 1.003 104 T CA -0.754 61.360 62.100 0.024 0.000 0.977 104 T CB 2.028 70.897 68.868 0.002 0.000 0.996 104 T HN 0.360 nan 8.240 nan 0.000 0.448 105 L N 2.492 123.850 121.223 0.225 0.000 2.334 105 L HA 0.651 4.991 4.340 -0.000 0.000 0.275 105 L C -0.620 176.522 176.870 0.454 0.000 1.036 105 L CA -1.206 53.859 54.840 0.375 0.000 0.807 105 L CB 1.289 43.598 42.059 0.417 0.000 1.231 105 L HN 0.506 nan 8.230 nan 0.000 0.438 106 L N 2.542 124.001 121.223 0.393 0.000 2.356 106 L HA 0.499 4.839 4.340 -0.000 0.000 0.277 106 L C -0.531 176.272 176.870 -0.111 0.000 0.996 106 L CA -0.772 54.168 54.840 0.167 0.000 0.822 106 L CB 1.631 43.741 42.059 0.084 0.000 1.256 106 L HN 0.351 nan 8.230 nan 0.000 0.413 107 K N 4.445 124.621 120.400 -0.374 0.000 2.263 107 K HA 0.543 4.863 4.320 -0.000 0.000 0.272 107 K C -1.007 175.332 176.600 -0.436 0.000 1.033 107 K CA -0.165 55.570 56.287 -0.920 0.000 0.884 107 K CB 0.644 32.500 32.500 -1.074 0.000 1.107 107 K HN 0.547 nan 8.250 nan 0.000 0.460 108 L N 3.862 124.861 121.223 -0.373 0.000 2.367 108 L HA 0.169 4.509 4.340 -0.000 0.000 0.275 108 L C 1.367 178.143 176.870 -0.157 0.000 1.129 108 L CA -0.255 54.471 54.840 -0.189 0.000 0.839 108 L CB 1.196 43.185 42.059 -0.116 0.000 1.133 108 L HN 0.943 nan 8.230 nan 0.000 0.453 109 S N 0.171 115.810 115.700 -0.102 0.000 2.428 109 S HA -0.070 4.400 4.470 -0.000 0.000 0.230 109 S C 0.861 175.428 174.600 -0.056 0.000 1.014 109 S CA 0.550 58.705 58.200 -0.075 0.000 0.957 109 S CB 0.001 63.168 63.200 -0.056 0.000 0.784 109 S HN 0.735 nan 8.310 nan 0.000 0.499 110 T N 1.076 115.600 114.554 -0.051 0.000 2.881 110 T HA 0.658 5.008 4.350 -0.000 0.000 0.291 110 T C -0.414 174.264 174.700 -0.036 0.000 0.990 110 T CA -0.368 61.710 62.100 -0.036 0.000 0.976 110 T CB 1.196 70.050 68.868 -0.022 0.000 0.970 110 T HN 0.515 nan 8.240 nan 0.000 0.438 111 A N 3.787 126.582 122.820 -0.042 0.000 2.540 111 A HA 0.598 4.918 4.320 -0.000 0.000 0.239 111 A C 1.023 178.587 177.584 -0.034 0.000 1.061 111 A CA 0.168 52.173 52.037 -0.053 0.000 0.758 111 A CB -0.429 18.528 19.000 -0.071 0.000 0.991 111 A HN 1.388 nan 8.150 nan 0.000 0.502 112 A N 2.499 125.306 122.820 -0.023 0.000 2.407 112 A HA 0.501 4.821 4.320 -0.000 0.000 0.248 112 A C 0.737 178.304 177.584 -0.027 0.000 1.082 112 A CA 0.265 52.335 52.037 0.056 0.000 0.785 112 A CB 0.184 19.317 19.000 0.222 0.000 1.020 112 A HN 1.149 nan 8.150 nan 0.000 0.489 113 S N 1.304 117.048 115.700 0.073 0.000 2.422 113 S HA 0.576 5.046 4.470 -0.000 0.000 0.298 113 S C -0.668 174.090 174.600 0.264 0.000 1.118 113 S CA -0.513 57.730 58.200 0.072 0.000 1.083 113 S CB -0.512 62.725 63.200 0.060 0.000 0.971 113 S HN 0.360 nan 8.310 nan 0.000 0.478 114 F N 3.355 123.330 119.950 0.043 0.000 2.399 114 F HA 0.529 5.056 4.527 0.000 0.000 0.342 114 F C 1.275 177.096 175.800 0.034 0.000 1.106 114 F CA -0.927 57.102 58.000 0.048 0.000 1.196 114 F CB 0.863 39.900 39.000 0.060 0.000 1.163 114 F HN 0.644 nan 8.300 nan 0.000 0.547 115 S N 1.152 116.985 115.700 0.221 0.000 2.929 115 S HA 0.259 4.729 4.470 -0.000 0.000 0.311 115 S C 0.402 175.021 174.600 0.032 0.000 1.213 115 S CA -0.811 57.450 58.200 0.102 0.000 0.908 115 S CB 1.639 64.886 63.200 0.078 0.000 1.287 115 S HN 0.497 nan 8.310 nan 0.000 0.594 116 Q N 0.516 120.319 119.800 0.005 0.000 2.369 116 Q HA 0.031 4.371 4.340 -0.000 0.000 0.206 116 Q C 1.123 177.079 176.000 -0.073 0.000 0.963 116 Q CA 1.671 57.453 55.803 -0.035 0.000 0.894 116 Q CB -0.253 28.463 28.738 -0.038 0.000 0.965 116 Q HN 0.882 nan 8.270 nan 0.000 0.475 117 T N -4.060 110.462 114.554 -0.054 0.000 3.040 117 T HA 0.327 4.677 4.350 -0.000 0.000 0.266 117 T C -0.076 174.580 174.700 -0.072 0.000 1.005 117 T CA -0.392 61.663 62.100 -0.076 0.000 0.906 117 T CB 0.827 69.667 68.868 -0.047 0.000 1.082 117 T HN -0.077 nan 8.240 nan 0.000 0.531 118 V N 2.928 122.802 119.914 -0.065 0.000 2.409 118 V HA 0.744 4.864 4.120 -0.000 0.000 0.290 118 V C -0.402 175.430 176.094 -0.437 0.000 1.017 118 V CA -0.541 61.695 62.300 -0.107 0.000 0.841 118 V CB 1.255 33.135 31.823 0.095 0.000 1.003 118 V HN 0.668 nan 8.190 nan 0.000 0.426 119 S N 3.502 118.892 115.700 -0.518 0.000 2.671 119 S HA 0.949 5.419 4.470 -0.000 0.000 0.277 119 S C -0.394 173.940 174.600 -0.442 0.000 1.165 119 S CA -0.443 57.303 58.200 -0.758 0.000 0.822 119 S CB 2.037 65.069 63.200 -0.280 0.000 1.150 119 S HN 1.185 nan 8.310 nan 0.000 0.479 120 A N 0.326 122.988 122.820 -0.264 0.000 2.293 120 A HA 0.772 5.092 4.320 -0.000 0.000 0.302 120 A C -0.040 177.599 177.584 0.091 0.000 1.119 120 A CA -0.736 51.323 52.037 0.036 0.000 0.823 120 A CB 0.804 19.896 19.000 0.152 0.000 1.097 120 A HN 1.236 nan 8.150 nan 0.000 0.491 121 V N 1.176 121.040 119.914 -0.083 0.000 2.837 121 V HA 0.413 4.533 4.120 -0.000 0.000 0.310 121 V C -0.025 175.892 176.094 -0.295 0.000 1.059 121 V CA -0.662 61.304 62.300 -0.557 0.000 1.004 121 V CB 1.353 32.488 31.823 -1.147 0.000 1.045 121 V HN 1.008 nan 8.190 nan 0.000 0.465 122 C N 5.746 124.846 119.300 -0.333 0.000 2.435 122 C HA 0.485 4.945 4.460 -0.000 0.000 0.375 122 C C 0.193 175.081 174.990 -0.170 0.000 1.281 122 C CA -0.897 58.017 59.018 -0.173 0.000 1.963 122 C CB -0.459 27.216 27.740 -0.108 0.000 2.490 122 C HN 0.687 nan 8.230 nan 0.000 0.557 123 L N 5.934 127.094 121.223 -0.105 0.000 2.312 123 L HA 0.445 4.785 4.340 -0.000 0.000 0.281 123 L C -1.211 175.636 176.870 -0.037 0.000 1.070 123 L CA -0.916 53.872 54.840 -0.086 0.000 0.805 123 L CB 0.602 42.617 42.059 -0.074 0.000 1.174 123 L HN 0.598 nan 8.230 nan 0.000 0.434 124 P HA 0.271 nan 4.420 nan 0.000 0.282 124 P C -0.651 176.677 177.300 0.047 0.000 1.287 124 P CA -0.545 62.601 63.100 0.076 0.000 0.792 124 P CB 1.092 32.900 31.700 0.180 0.000 1.163 125 S N -0.878 114.861 115.700 0.065 0.000 2.601 125 S HA 0.325 4.795 4.470 -0.000 0.000 0.271 125 S C 1.478 176.099 174.600 0.036 0.000 1.305 125 S CA -0.010 58.209 58.200 0.030 0.000 1.022 125 S CB 0.949 64.157 63.200 0.015 0.000 0.940 125 S HN 0.591 nan 8.310 nan 0.000 0.525 126 A N 2.279 125.108 122.820 0.014 0.000 1.972 126 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 126 A C 2.349 179.948 177.584 0.026 0.000 1.169 126 A CA 1.960 54.007 52.037 0.017 0.000 0.635 126 A CB -1.045 17.957 19.000 0.004 0.000 0.810 126 A HN 0.858 nan 8.150 nan 0.000 0.446 127 S N 0.236 115.944 115.700 0.013 0.000 2.368 127 S HA -0.133 4.337 4.470 -0.000 0.000 0.225 127 S C 0.475 175.073 174.600 -0.003 0.000 1.030 127 S CA 0.751 58.951 58.200 0.001 0.000 0.999 127 S CB -0.754 62.439 63.200 -0.011 0.000 0.844 127 S HN 0.459 nan 8.310 nan 0.000 0.459 128 D N 2.659 123.067 120.400 0.014 0.000 2.730 128 D HA 0.171 4.811 4.640 -0.000 0.000 0.225 128 D C -0.416 175.847 176.300 -0.062 0.000 1.107 128 D CA 0.954 54.937 54.000 -0.029 0.000 0.837 128 D CB 0.142 41.042 40.800 0.167 0.000 1.171 128 D HN 0.545 nan 8.370 nan 0.000 0.498 129 D N 0.732 120.973 120.400 -0.264 0.000 2.185 129 D HA 0.458 5.098 4.640 -0.000 0.000 0.247 129 D C -1.198 174.764 176.300 -0.563 0.000 1.027 129 D CA -0.533 53.339 54.000 -0.213 0.000 0.861 129 D CB 0.506 41.224 40.800 -0.136 0.000 1.202 129 D HN 0.145 nan 8.370 nan 0.000 0.453 130 F N 2.088 122.030 119.950 -0.014 0.000 3.090 130 F HA 0.456 4.983 4.527 -0.000 0.000 0.381 130 F C 0.149 175.943 175.800 -0.010 0.000 1.231 130 F CA -0.913 57.079 58.000 -0.014 0.000 1.177 130 F CB 1.244 40.233 39.000 -0.018 0.000 1.598 130 F HN 0.396 nan 8.300 nan 0.000 0.589 131 A N 1.675 124.540 122.820 0.074 0.000 2.371 131 A HA 0.742 5.062 4.320 -0.000 0.000 0.257 131 A C 0.368 177.985 177.584 0.055 0.000 1.089 131 A CA -0.096 51.968 52.037 0.045 0.000 0.794 131 A CB 0.320 19.323 19.000 0.004 0.000 1.029 131 A HN 0.827 nan 8.150 nan 0.000 0.488 132 A N 0.666 123.509 122.820 0.039 0.000 2.477 132 A HA 0.500 4.820 4.320 -0.000 0.000 0.246 132 A C 1.520 179.119 177.584 0.026 0.000 1.078 132 A CA 0.672 52.728 52.037 0.032 0.000 0.770 132 A CB -0.655 18.359 19.000 0.023 0.000 1.011 132 A HN 2.733 nan 8.150 nan 0.000 0.494 133 G N 1.912 110.728 108.800 0.025 0.000 2.176 133 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.253 133 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.253 133 G C 0.396 175.313 174.900 0.028 0.000 0.979 133 G CA 0.415 45.528 45.100 0.022 0.000 0.641 133 G HN 1.233 nan 8.290 nan 0.000 0.530 134 T N 2.276 116.854 114.554 0.040 0.000 2.834 134 T HA 0.455 4.805 4.350 -0.000 0.000 0.298 134 T C 0.586 175.316 174.700 0.050 0.000 0.966 134 T CA 0.666 62.798 62.100 0.053 0.000 1.141 134 T CB 1.286 70.205 68.868 0.085 0.000 0.905 134 T HN 0.204 nan 8.240 nan 0.000 0.535 135 T N 4.214 118.796 114.554 0.047 0.000 2.738 135 T HA 0.291 4.641 4.350 -0.000 0.000 0.293 135 T C 0.346 175.076 174.700 0.051 0.000 0.913 135 T CA -0.374 61.751 62.100 0.042 0.000 1.103 135 T CB -0.347 68.545 68.868 0.040 0.000 0.880 135 T HN 0.691 nan 8.240 nan 0.000 0.526 136 C N 3.057 122.376 119.300 0.031 0.000 2.803 136 C HA 0.877 5.337 4.460 -0.000 0.000 0.389 136 C C -0.011 174.977 174.990 -0.003 0.000 1.433 136 C CA -0.606 58.419 59.018 0.013 0.000 1.714 136 C CB 1.776 29.505 27.740 -0.017 0.000 2.106 136 C HN 0.578 nan 8.230 nan 0.000 0.480 137 V N 0.544 120.431 119.914 -0.045 0.000 2.733 137 V HA 0.621 4.741 4.120 -0.000 0.000 0.306 137 V C -0.368 175.601 176.094 -0.209 0.000 1.084 137 V CA -0.065 62.175 62.300 -0.100 0.000 0.905 137 V CB 2.121 33.920 31.823 -0.040 0.000 1.010 137 V HN 0.979 nan 8.190 nan 0.000 0.424 138 T N 3.152 117.584 114.554 -0.204 0.000 2.887 138 T HA 0.841 5.191 4.350 -0.000 0.000 0.288 138 T C -0.353 174.176 174.700 -0.285 0.000 1.021 138 T CA 0.122 62.086 62.100 -0.225 0.000 1.000 138 T CB 1.555 70.343 68.868 -0.134 0.000 1.034 138 T HN 1.031 nan 8.240 nan 0.000 0.467 139 T N 0.381 114.738 114.554 -0.328 0.000 2.838 139 T HA 0.951 5.301 4.350 -0.000 0.000 0.292 139 T C 0.127 174.672 174.700 -0.258 0.000 1.113 139 T CA -0.168 61.713 62.100 -0.364 0.000 1.008 139 T CB 1.534 70.030 68.868 -0.621 0.000 1.259 139 T HN 1.316 nan 8.240 nan 0.000 0.520 140 G N -0.852 107.760 108.800 -0.313 0.000 2.356 140 G HA2 0.304 4.264 3.960 -0.000 0.000 0.288 140 G HA3 0.304 4.264 3.960 -0.000 0.000 0.288 140 G C -1.876 172.867 174.900 -0.263 0.000 1.302 140 G CA -0.790 44.184 45.100 -0.211 0.000 0.887 140 G HN 0.735 nan 8.290 nan 0.000 0.521 141 W N 1.560 122.769 121.300 -0.152 0.000 1.639 141 W HA 0.507 5.167 4.660 0.000 0.000 0.307 141 W C 0.682 177.050 176.519 -0.251 0.000 0.809 141 W CA -0.340 56.815 57.345 -0.317 0.000 2.583 141 W CB 1.187 30.249 29.460 -0.664 0.000 2.213 141 W HN 0.863 nan 8.180 nan 0.000 0.549 142 G N 0.523 109.378 108.800 0.092 0.000 2.504 142 G HA2 0.480 4.440 3.960 -0.000 0.000 0.288 142 G HA3 0.480 4.440 3.960 -0.000 0.000 0.288 142 G C -0.085 174.859 174.900 0.072 0.000 1.182 142 G CA -0.771 44.391 45.100 0.103 0.000 0.894 142 G HN 0.114 nan 8.290 nan 0.000 0.521 143 L N 0.108 121.389 121.223 0.097 0.000 2.628 143 L HA -0.045 4.295 4.340 -0.000 0.000 0.292 143 L C 2.074 178.989 176.870 0.075 0.000 1.250 143 L CA 0.776 55.675 54.840 0.099 0.000 0.892 143 L CB 0.478 42.632 42.059 0.157 0.000 1.138 143 L HN 0.826 nan 8.230 nan 0.000 0.502 144 T N -0.341 114.248 114.554 0.059 0.000 3.022 144 T HA 0.204 4.554 4.350 -0.000 0.000 0.250 144 T C 0.745 175.478 174.700 0.056 0.000 1.060 144 T CA -0.160 61.965 62.100 0.042 0.000 1.013 144 T CB 0.356 69.236 68.868 0.020 0.000 0.982 144 T HN 0.536 nan 8.240 nan 0.000 0.508 145 R N -0.378 120.165 120.500 0.073 0.000 2.698 145 R HA 0.510 4.850 4.340 -0.000 0.000 0.275 145 R C -1.786 174.587 176.300 0.121 0.000 1.001 145 R CA -0.807 55.340 56.100 0.079 0.000 0.896 145 R CB 1.859 32.177 30.300 0.031 0.000 1.218 145 R HN 0.208 nan 8.270 nan 0.000 0.462 146 Y N 0.000 120.312 120.300 0.020 0.000 2.660 146 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 146 Y CA 0.000 58.114 58.100 0.024 0.000 1.940 146 Y CB 0.000 38.472 38.460 0.020 0.000 1.050 146 Y HN 0.000 nan 8.280 nan 0.000 0.758