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 1s67_1_L DATA FIRST_RESID 16 DATA SEQUENCE NAADGIFFPA LEQNMMGAVL INENDEVMFF NPAAEKLWGY KREEVIGNNI DATA SEQUENCE DMLIPRDLRP AHPEYIRHNR EGGKARVEGM SRELQLEKKD GSKIWTRFAL DATA SEQUENCE SKVSAEGKVY YLALVRDAS 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 N HA 0.000 nan 4.740 nan 0.000 0.220 16 N C 0.000 175.459 175.510 -0.085 0.000 1.280 16 N CA 0.000 53.003 53.050 -0.079 0.000 0.885 16 N CB 0.000 38.440 38.487 -0.078 0.000 1.341 17 A N 0.707 123.431 122.820 -0.160 0.000 2.044 17 A HA 0.588 4.908 4.320 0.000 0.000 0.213 17 A C 1.950 179.441 177.584 -0.155 0.000 1.169 17 A CA 1.490 53.445 52.037 -0.137 0.000 0.724 17 A CB -0.497 18.398 19.000 -0.174 0.000 0.840 17 A HN 0.442 nan 8.150 nan 0.000 0.463 18 A N 0.092 122.705 122.820 -0.345 0.000 2.067 18 A HA -0.099 4.221 4.320 0.000 0.000 0.219 18 A C 1.474 179.075 177.584 0.028 0.000 1.158 18 A CA 1.569 53.512 52.037 -0.157 0.000 0.661 18 A CB -0.342 18.523 19.000 -0.224 0.000 0.801 18 A HN 0.391 nan 8.150 nan 0.000 0.452 19 D N -0.046 120.347 120.400 -0.011 0.000 2.317 19 D HA 0.053 4.693 4.640 0.000 0.000 0.211 19 D C 1.387 177.704 176.300 0.027 0.000 0.966 19 D CA 0.987 54.994 54.000 0.011 0.000 0.876 19 D CB -0.165 40.632 40.800 -0.005 0.000 0.927 19 D HN 0.426 nan 8.370 nan 0.000 0.519 20 G N 0.581 109.410 108.800 0.049 0.000 2.582 20 G HA2 0.389 4.349 3.960 0.000 0.000 0.232 20 G HA3 0.389 4.349 3.960 0.000 0.000 0.232 20 G C 1.059 175.966 174.900 0.011 0.000 1.458 20 G CA -0.161 44.968 45.100 0.048 0.000 1.062 20 G HN 0.206 nan 8.290 nan 0.000 0.566 21 I N -4.480 116.035 120.570 -0.091 0.000 4.312 21 I HA 0.411 4.581 4.170 0.000 0.000 0.324 21 I C 1.557 177.498 176.117 -0.292 0.000 1.298 21 I CA 0.091 61.240 61.300 -0.253 0.000 1.231 21 I CB 0.298 38.027 38.000 -0.451 0.000 1.152 21 I HN 0.235 nan 8.210 nan 0.000 0.421 22 F N 0.994 120.969 119.950 0.041 0.000 2.317 22 F HA 0.154 4.681 4.527 0.000 0.000 0.293 22 F C 2.167 177.976 175.800 0.014 0.000 1.085 22 F CA 1.067 59.073 58.000 0.010 0.000 1.390 22 F CB -0.534 38.461 39.000 -0.008 0.000 1.077 22 F HN 0.045 nan 8.300 nan 0.000 0.517 23 F N 3.153 123.160 119.950 0.096 0.000 2.075 23 F HA -0.063 4.465 4.527 0.000 0.000 0.297 23 F C -0.605 175.225 175.800 0.051 0.000 1.113 23 F CA 1.088 59.103 58.000 0.025 0.000 1.218 23 F CB -1.676 37.343 39.000 0.032 0.000 0.984 23 F HN -0.196 nan 8.300 nan 0.000 0.472 24 P HA -0.080 nan 4.420 nan 0.000 0.226 24 P C 1.140 178.376 177.300 -0.106 0.000 1.153 24 P CA 1.748 64.796 63.100 -0.087 0.000 0.777 24 P CB -0.351 31.385 31.700 0.060 0.000 0.794 25 A N 0.181 122.955 122.820 -0.077 0.000 1.897 25 A HA -0.063 4.258 4.320 0.000 0.000 0.215 25 A C 2.283 179.834 177.584 -0.054 0.000 1.181 25 A CA 1.127 53.130 52.037 -0.055 0.000 0.620 25 A CB -1.359 17.625 19.000 -0.026 0.000 0.821 25 A HN 0.151 nan 8.150 nan 0.000 0.443 26 L N -1.194 119.982 121.223 -0.078 0.000 2.270 26 L HA -0.021 4.319 4.340 0.000 0.000 0.210 26 L C 2.487 179.378 176.870 0.035 0.000 1.104 26 L CA 1.197 56.019 54.840 -0.029 0.000 0.804 26 L CB -0.194 41.805 42.059 -0.100 0.000 0.937 26 L HN 0.446 nan 8.230 nan 0.000 0.450 27 E N 0.829 120.959 120.200 -0.116 0.000 2.072 27 E HA -0.188 4.163 4.350 0.000 0.000 0.190 27 E C 1.543 178.074 176.600 -0.114 0.000 0.982 27 E CA 1.268 57.579 56.400 -0.148 0.000 0.803 27 E CB 0.121 29.464 29.700 -0.595 0.000 0.755 27 E HN 0.434 nan 8.360 nan 0.000 0.453 28 Q N 0.071 119.810 119.800 -0.102 0.000 2.201 28 Q HA 0.201 4.541 4.340 0.000 0.000 0.217 28 Q C -0.568 175.403 176.000 -0.049 0.000 0.860 28 Q CA -0.350 55.415 55.803 -0.064 0.000 0.984 28 Q CB 0.081 28.789 28.738 -0.049 0.000 1.095 28 Q HN 0.148 nan 8.270 nan 0.000 0.477 29 N N 1.065 119.739 118.700 -0.044 0.000 2.530 29 N HA 0.066 4.806 4.740 0.000 0.000 0.273 29 N C 1.153 176.638 175.510 -0.041 0.000 1.173 29 N CA -0.158 52.872 53.050 -0.033 0.000 0.967 29 N CB 0.720 39.197 38.487 -0.017 0.000 1.109 29 N HN 0.179 nan 8.380 nan 0.000 0.453 30 M N 1.226 120.804 119.600 -0.036 0.000 2.279 30 M HA 0.006 4.487 4.480 0.000 0.000 0.264 30 M C 0.035 176.304 176.300 -0.052 0.000 1.062 30 M CA 1.358 56.634 55.300 -0.041 0.000 1.099 30 M CB -0.090 32.491 32.600 -0.032 0.000 1.394 30 M HN 0.338 nan 8.290 nan 0.000 0.426 31 M N 2.058 121.628 119.600 -0.050 0.000 2.211 31 M HA 0.387 4.867 4.480 0.000 0.000 0.356 31 M C 0.677 176.932 176.300 -0.075 0.000 1.216 31 M CA -0.369 54.891 55.300 -0.067 0.000 1.134 31 M CB 0.896 33.463 32.600 -0.054 0.000 1.564 31 M HN 0.319 nan 8.290 nan 0.000 0.463 32 G N 1.857 110.593 108.800 -0.107 0.000 2.630 32 G HA2 0.437 4.397 3.960 0.000 0.000 0.236 32 G HA3 0.437 4.397 3.960 0.000 0.000 0.236 32 G C -0.811 174.058 174.900 -0.052 0.000 1.248 32 G CA -0.454 44.580 45.100 -0.110 0.000 0.844 32 G HN 0.878 nan 8.290 nan 0.000 0.588 33 A N 0.746 123.543 122.820 -0.038 0.000 2.530 33 A HA 0.544 4.864 4.320 0.000 0.000 0.279 33 A C -0.812 176.881 177.584 0.182 0.000 1.109 33 A CA -0.435 51.677 52.037 0.125 0.000 0.763 33 A CB 1.548 20.722 19.000 0.290 0.000 1.257 33 A HN 0.995 nan 8.150 nan 0.000 0.424 34 V N 3.593 123.647 119.914 0.233 0.000 2.326 34 V HA 0.421 4.541 4.120 0.000 0.000 0.281 34 V C -0.405 175.878 176.094 0.315 0.000 1.015 34 V CA -0.411 62.060 62.300 0.286 0.000 0.823 34 V CB 0.993 32.967 31.823 0.252 0.000 1.009 34 V HN 0.792 nan 8.190 nan 0.000 0.436 35 L N 7.273 128.717 121.223 0.367 0.000 2.309 35 L HA 0.743 5.083 4.340 0.000 0.000 0.282 35 L C -0.323 176.722 176.870 0.292 0.000 1.036 35 L CA -0.039 54.992 54.840 0.318 0.000 0.806 35 L CB 1.424 43.652 42.059 0.282 0.000 1.220 35 L HN 0.689 nan 8.230 nan 0.000 0.429 36 I N 1.857 122.606 120.570 0.297 0.000 2.608 36 I HA 0.535 4.705 4.170 0.000 0.000 0.295 36 I C -0.353 175.905 176.117 0.235 0.000 1.049 36 I CA -0.765 60.680 61.300 0.242 0.000 1.063 36 I CB 1.867 39.997 38.000 0.217 0.000 1.248 36 I HN 0.779 nan 8.210 nan 0.000 0.424 37 N N 3.735 122.506 118.700 0.118 0.000 2.431 37 N HA 0.116 4.856 4.740 0.000 0.000 0.289 37 N C 0.591 175.949 175.510 -0.254 0.000 1.277 37 N CA -0.466 52.479 53.050 -0.176 0.000 0.972 37 N CB 0.654 39.098 38.487 -0.072 0.000 1.143 37 N HN 0.870 nan 8.380 nan 0.000 0.578 38 E N -0.206 119.752 120.200 -0.403 0.000 2.204 38 E HA -0.218 4.132 4.350 0.000 0.000 0.195 38 E C 0.339 176.884 176.600 -0.091 0.000 0.990 38 E CA 1.360 57.617 56.400 -0.238 0.000 0.821 38 E CB -0.672 28.880 29.700 -0.246 0.000 0.750 38 E HN 0.606 nan 8.360 nan 0.000 0.477 39 N N 1.328 119.986 118.700 -0.071 0.000 2.313 39 N HA 0.005 4.746 4.740 0.000 0.000 0.207 39 N C -0.742 174.766 175.510 -0.002 0.000 1.141 39 N CA 0.374 53.407 53.050 -0.028 0.000 0.830 39 N CB 0.455 38.925 38.487 -0.027 0.000 1.008 39 N HN 0.052 nan 8.380 nan 0.000 0.481 40 D N 0.470 120.882 120.400 0.020 0.000 2.911 40 D HA -0.179 4.461 4.640 0.000 0.000 0.227 40 D C -0.710 175.608 176.300 0.030 0.000 1.164 40 D CA 1.058 55.088 54.000 0.050 0.000 0.782 40 D CB -1.307 39.522 40.800 0.047 0.000 1.094 40 D HN 0.560 nan 8.370 nan 0.000 0.425 41 E N -0.010 120.204 120.200 0.024 0.000 2.156 41 E HA 0.401 4.751 4.350 0.000 0.000 0.279 41 E C 0.153 176.778 176.600 0.041 0.000 0.965 41 E CA -0.787 55.619 56.400 0.011 0.000 0.789 41 E CB 1.903 31.607 29.700 0.005 0.000 1.098 41 E HN -0.125 nan 8.360 nan 0.000 0.397 42 V N 5.573 125.491 119.914 0.008 0.000 2.409 42 V HA -0.072 4.048 4.120 0.000 0.000 0.270 42 V C 1.220 177.362 176.094 0.080 0.000 1.019 42 V CA 0.540 62.864 62.300 0.039 0.000 1.066 42 V CB -0.407 31.375 31.823 -0.068 0.000 1.021 42 V HN 0.788 nan 8.190 nan 0.000 0.476 43 M N 3.374 123.075 119.600 0.168 0.000 2.441 43 M HA 0.415 4.895 4.480 0.000 0.000 0.244 43 M C -0.093 176.399 176.300 0.321 0.000 1.122 43 M CA 0.889 56.310 55.300 0.202 0.000 1.041 43 M CB 0.506 33.234 32.600 0.213 0.000 1.438 43 M HN 0.413 nan 8.290 nan 0.000 0.484 44 F N 0.872 120.908 119.950 0.144 0.000 2.581 44 F HA 0.621 5.148 4.527 0.001 0.000 0.311 44 F C -2.079 173.871 175.800 0.250 0.000 1.113 44 F CA -1.769 56.334 58.000 0.171 0.000 0.935 44 F CB 2.036 41.119 39.000 0.138 0.000 1.232 44 F HN 0.025 nan 8.300 nan 0.000 0.445 45 F N 6.665 126.208 119.950 -0.679 0.000 3.483 45 F HA 0.251 4.778 4.527 0.000 0.000 0.402 45 F C -0.702 174.759 175.800 -0.564 0.000 1.202 45 F CA -0.706 57.013 58.000 -0.468 0.000 1.337 45 F CB 0.595 39.456 39.000 -0.233 0.000 2.157 45 F HN 0.585 nan 8.300 nan 0.000 0.723 46 N N 3.900 122.063 118.700 -0.894 0.000 2.354 46 N HA 0.335 5.076 4.740 0.000 0.000 0.246 46 N C -2.136 173.137 175.510 -0.394 0.000 1.285 46 N CA -1.201 51.489 53.050 -0.599 0.000 0.925 46 N CB 0.885 39.122 38.487 -0.416 0.000 1.174 46 N HN 0.138 nan 8.380 nan 0.000 0.478 47 P HA -0.124 nan 4.420 nan 0.000 0.221 47 P C 0.758 177.978 177.300 -0.133 0.000 1.145 47 P CA 1.223 64.246 63.100 -0.129 0.000 0.795 47 P CB -0.055 31.602 31.700 -0.070 0.000 0.775 48 A N 0.152 122.876 122.820 -0.159 0.000 1.930 48 A HA -0.012 4.308 4.320 0.000 0.000 0.217 48 A C 2.259 179.752 177.584 -0.152 0.000 1.175 48 A CA 1.753 53.713 52.037 -0.129 0.000 0.627 48 A CB -1.413 17.520 19.000 -0.112 0.000 0.815 48 A HN 0.208 nan 8.150 nan 0.000 0.443 49 A N -0.301 122.346 122.820 -0.288 0.000 2.067 49 A HA -0.024 4.297 4.320 0.000 0.000 0.217 49 A C 1.782 179.264 177.584 -0.169 0.000 1.156 49 A CA 1.195 53.046 52.037 -0.310 0.000 0.683 49 A CB -0.356 18.133 19.000 -0.851 0.000 0.808 49 A HN 0.624 nan 8.150 nan 0.000 0.455 50 E N -0.357 119.745 120.200 -0.163 0.000 2.150 50 E HA -0.163 4.188 4.350 0.000 0.000 0.193 50 E C 1.685 178.382 176.600 0.161 0.000 0.985 50 E CA 1.112 57.622 56.400 0.182 0.000 0.814 50 E CB -0.021 29.756 29.700 0.129 0.000 0.752 50 E HN 0.357 nan 8.360 nan 0.000 0.466 51 K N 0.366 120.799 120.400 0.056 0.000 2.186 51 K HA 0.053 4.373 4.320 0.000 0.000 0.202 51 K C 1.861 178.467 176.600 0.010 0.000 1.052 51 K CA 0.379 56.682 56.287 0.027 0.000 0.965 51 K CB 0.063 32.556 32.500 -0.011 0.000 0.746 51 K HN 0.031 nan 8.250 nan 0.000 0.457 52 L N -1.251 119.970 121.223 -0.004 0.000 2.072 52 L HA -0.103 4.237 4.340 0.000 0.000 0.205 52 L C 1.888 178.687 176.870 -0.118 0.000 1.079 52 L CA 0.961 55.728 54.840 -0.121 0.000 0.752 52 L CB -0.174 41.726 42.059 -0.264 0.000 0.906 52 L HN 0.326 nan 8.230 nan 0.000 0.436 53 W N -0.461 120.887 121.300 0.080 0.000 2.996 53 W HA 0.198 4.858 4.660 0.000 0.000 0.270 53 W C 1.453 177.905 176.519 -0.111 0.000 1.280 53 W CA 1.028 58.428 57.345 0.092 0.000 1.549 53 W CB -0.021 29.673 29.460 0.391 0.000 1.079 53 W HN 0.373 nan 8.180 nan 0.000 0.629 54 G N 0.391 109.277 108.800 0.142 0.000 2.153 54 G HA2 -0.335 3.625 3.960 0.000 0.000 0.252 54 G HA3 -0.335 3.625 3.960 0.000 0.000 0.252 54 G C -0.342 174.531 174.900 -0.045 0.000 0.994 54 G CA 0.057 45.152 45.100 -0.007 0.000 0.698 54 G HN 0.331 nan 8.290 nan 0.000 0.521 55 Y N -0.030 120.421 120.300 0.252 0.000 2.361 55 Y HA 0.581 5.131 4.550 0.000 0.000 0.332 55 Y C 0.916 176.928 175.900 0.187 0.000 1.101 55 Y CA -1.103 57.083 58.100 0.144 0.000 1.137 55 Y CB 1.279 39.736 38.460 -0.005 0.000 1.207 55 Y HN 0.025 nan 8.280 nan 0.000 0.463 56 K N 1.002 121.566 120.400 0.274 0.000 2.120 56 K HA 0.203 4.523 4.320 0.000 0.000 0.245 56 K C 1.066 177.759 176.600 0.155 0.000 1.024 56 K CA -0.551 55.852 56.287 0.192 0.000 0.906 56 K CB 0.547 33.115 32.500 0.113 0.000 1.051 56 K HN 0.579 nan 8.250 nan 0.000 0.491 57 R N 0.972 121.568 120.500 0.159 0.000 2.115 57 R HA -0.166 4.174 4.340 0.000 0.000 0.230 57 R C 0.782 177.079 176.300 -0.005 0.000 1.111 57 R CA 1.663 57.839 56.100 0.126 0.000 0.976 57 R CB 0.136 30.506 30.300 0.117 0.000 0.870 57 R HN 0.600 nan 8.270 nan 0.000 0.445 58 E N 0.314 120.515 120.200 0.000 0.000 2.208 58 E HA -0.133 4.217 4.350 0.000 0.000 0.193 58 E C 1.444 177.996 176.600 -0.080 0.000 0.988 58 E CA 1.184 57.568 56.400 -0.027 0.000 0.828 58 E CB 0.124 29.822 29.700 -0.002 0.000 0.763 58 E HN 0.475 nan 8.360 nan 0.000 0.478 59 E N -0.119 120.016 120.200 -0.108 0.000 2.358 59 E HA -0.044 4.306 4.350 0.000 0.000 0.195 59 E C 1.367 177.748 176.600 -0.365 0.000 1.010 59 E CA 0.587 56.875 56.400 -0.187 0.000 0.856 59 E CB 0.477 30.103 29.700 -0.123 0.000 0.795 59 E HN 0.132 nan 8.360 nan 0.000 0.504 60 V N 0.744 120.399 119.914 -0.432 0.000 3.212 60 V HA 0.033 4.153 4.120 0.000 0.000 0.244 60 V C 0.921 176.795 176.094 -0.367 0.000 1.151 60 V CA 0.097 62.035 62.300 -0.604 0.000 1.119 60 V CB 0.476 31.609 31.823 -1.151 0.000 0.838 60 V HN 0.148 nan 8.190 nan 0.000 0.470 61 I N 1.941 122.376 120.570 -0.225 0.000 2.556 61 I HA 0.379 4.549 4.170 0.000 0.000 0.284 61 I C 1.499 177.565 176.117 -0.085 0.000 1.114 61 I CA 1.546 62.784 61.300 -0.104 0.000 1.418 61 I CB -0.051 37.932 38.000 -0.028 0.000 1.394 61 I HN 0.475 nan 8.210 nan 0.000 0.552 62 G N 5.608 114.374 108.800 -0.056 0.000 2.258 62 G HA2 -0.227 3.733 3.960 0.000 0.000 0.233 62 G HA3 -0.227 3.733 3.960 0.000 0.000 0.233 62 G C 0.402 175.262 174.900 -0.067 0.000 1.006 62 G CA -0.379 44.694 45.100 -0.045 0.000 0.620 62 G HN 0.536 nan 8.290 nan 0.000 0.511 63 N N 0.637 119.270 118.700 -0.112 0.000 2.476 63 N HA 0.447 5.188 4.740 0.000 0.000 0.275 63 N C 0.125 175.566 175.510 -0.116 0.000 1.190 63 N CA -0.533 52.440 53.050 -0.127 0.000 0.977 63 N CB 0.480 38.853 38.487 -0.190 0.000 1.200 63 N HN 0.377 nan 8.380 nan 0.000 0.515 64 N N -0.193 118.446 118.700 -0.102 0.000 2.371 64 N HA 0.024 4.765 4.740 0.000 0.000 0.243 64 N C 1.115 176.566 175.510 -0.098 0.000 1.287 64 N CA -0.300 52.705 53.050 -0.075 0.000 0.911 64 N CB 0.476 38.930 38.487 -0.055 0.000 1.142 64 N HN 0.480 nan 8.380 nan 0.000 0.451 65 I N 1.054 121.593 120.570 -0.052 0.000 2.614 65 I HA -0.088 4.082 4.170 0.000 0.000 0.258 65 I C 0.840 176.906 176.117 -0.086 0.000 1.189 65 I CA 1.319 62.587 61.300 -0.053 0.000 1.462 65 I CB -0.458 37.565 38.000 0.038 0.000 1.092 65 I HN 0.622 nan 8.210 nan 0.000 0.442 66 D N -0.119 120.242 120.400 -0.065 0.000 2.350 66 D HA -0.180 4.460 4.640 0.000 0.000 0.216 66 D C 2.289 178.537 176.300 -0.086 0.000 0.968 66 D CA 1.308 55.269 54.000 -0.066 0.000 0.894 66 D CB -0.181 40.599 40.800 -0.035 0.000 0.909 66 D HN 0.565 nan 8.370 nan 0.000 0.520 67 M N -1.327 118.193 119.600 -0.133 0.000 2.254 67 M HA -0.024 4.456 4.480 0.000 0.000 0.265 67 M C 1.285 177.505 176.300 -0.134 0.000 1.066 67 M CA 1.457 56.662 55.300 -0.159 0.000 1.123 67 M CB -0.173 32.259 32.600 -0.280 0.000 1.388 67 M HN -0.076 nan 8.290 nan 0.000 0.425 68 L N 0.916 122.019 121.223 -0.200 0.000 2.558 68 L HA 0.216 4.556 4.340 0.000 0.000 0.225 68 L C 0.472 177.419 176.870 0.127 0.000 1.128 68 L CA -0.447 54.289 54.840 -0.174 0.000 0.868 68 L CB -0.298 41.442 42.059 -0.532 0.000 1.006 68 L HN 0.296 nan 8.230 nan 0.000 0.454 69 I N 0.595 121.163 120.570 -0.004 0.000 2.472 69 I HA 0.252 4.422 4.170 0.000 0.000 0.290 69 I C -1.964 174.171 176.117 0.030 0.000 1.016 69 I CA -2.747 58.525 61.300 -0.046 0.000 1.348 69 I CB 0.215 38.088 38.000 -0.211 0.000 1.417 69 I HN -0.270 nan 8.210 nan 0.000 0.521 70 P HA 0.083 nan 4.420 nan 0.000 0.268 70 P C 0.652 177.955 177.300 0.004 0.000 1.208 70 P CA -0.191 62.918 63.100 0.015 0.000 0.777 70 P CB 0.412 32.094 31.700 -0.030 0.000 0.875 71 R N 2.207 122.711 120.500 0.007 0.000 2.115 71 R HA -0.129 4.211 4.340 0.000 0.000 0.230 71 R C 1.093 177.392 176.300 -0.001 0.000 1.111 71 R CA 1.727 57.829 56.100 0.004 0.000 0.976 71 R CB -0.949 29.355 30.300 0.007 0.000 0.870 71 R HN 0.389 nan 8.270 nan 0.000 0.445 72 D N 0.762 121.160 120.400 -0.004 0.000 2.317 72 D HA -0.134 4.507 4.640 0.000 0.000 0.211 72 D C 1.590 177.895 176.300 0.007 0.000 0.966 72 D CA 0.576 54.576 54.000 -0.000 0.000 0.876 72 D CB -0.024 40.775 40.800 -0.002 0.000 0.927 72 D HN 0.332 nan 8.370 nan 0.000 0.519 73 L N -0.281 120.947 121.223 0.009 0.000 2.693 73 L HA 0.278 4.618 4.340 0.000 0.000 0.235 73 L C 1.985 178.871 176.870 0.027 0.000 1.127 73 L CA -0.090 54.771 54.840 0.035 0.000 0.914 73 L CB 0.125 42.216 42.059 0.052 0.000 1.193 73 L HN -0.095 nan 8.230 nan 0.000 0.502 74 R N 0.547 121.048 120.500 0.002 0.000 2.092 74 R HA -0.100 4.241 4.340 0.000 0.000 0.231 74 R C -0.553 175.733 176.300 -0.023 0.000 1.119 74 R CA 1.232 57.329 56.100 -0.005 0.000 0.970 74 R CB -0.853 29.440 30.300 -0.012 0.000 0.864 74 R HN 0.300 nan 8.270 nan 0.000 0.440 75 P HA -0.113 nan 4.420 nan 0.000 0.219 75 P C 0.421 177.648 177.300 -0.121 0.000 1.146 75 P CA 1.498 64.562 63.100 -0.059 0.000 0.808 75 P CB 0.173 31.848 31.700 -0.042 0.000 0.779 76 A N -2.433 120.284 122.820 -0.172 0.000 2.140 76 A HA -0.026 4.295 4.320 0.000 0.000 0.209 76 A C 2.116 179.221 177.584 -0.799 0.000 1.181 76 A CA 0.342 52.120 52.037 -0.432 0.000 0.824 76 A CB -1.137 17.656 19.000 -0.346 0.000 0.879 76 A HN 0.144 nan 8.150 nan 0.000 0.480 77 H N 0.712 119.509 119.070 -0.455 0.000 2.395 77 H HA -0.014 4.542 4.556 0.001 0.000 0.299 77 H C -0.884 174.331 175.328 -0.189 0.000 1.070 77 H CA 1.652 57.528 56.048 -0.287 0.000 1.356 77 H CB -0.438 29.302 29.762 -0.036 0.000 1.401 77 H HN 0.282 nan 8.280 nan 0.000 0.524 78 P HA -0.096 nan 4.420 nan 0.000 0.219 78 P C 0.997 178.234 177.300 -0.104 0.000 1.146 78 P CA 1.425 64.493 63.100 -0.054 0.000 0.808 78 P CB -0.104 31.573 31.700 -0.037 0.000 0.779 79 E N -2.403 117.676 120.200 -0.202 0.000 2.299 79 E HA -0.099 4.251 4.350 0.000 0.000 0.193 79 E C 1.454 178.025 176.600 -0.048 0.000 0.998 79 E CA 0.486 56.801 56.400 -0.141 0.000 0.851 79 E CB -0.312 29.279 29.700 -0.180 0.000 0.795 79 E HN 0.315 nan 8.360 nan 0.000 0.492 80 Y N 0.553 120.773 120.300 -0.134 0.000 2.220 80 Y HA -0.088 4.463 4.550 0.000 0.000 0.291 80 Y C 2.040 177.844 175.900 -0.159 0.000 1.129 80 Y CA 0.380 58.379 58.100 -0.170 0.000 1.161 80 Y CB -0.436 37.816 38.460 -0.347 0.000 0.997 80 Y HN 0.032 nan 8.280 nan 0.000 0.522 81 I N -0.487 120.042 120.570 -0.069 0.000 2.286 81 I HA -0.245 3.925 4.170 0.000 0.000 0.245 81 I C 2.669 178.794 176.117 0.014 0.000 1.104 81 I CA 1.126 62.367 61.300 -0.098 0.000 1.397 81 I CB -0.345 37.606 38.000 -0.082 0.000 1.072 81 I HN 0.074 nan 8.210 nan 0.000 0.417 82 R N 0.172 120.694 120.500 0.036 0.000 2.096 82 R HA -0.221 4.119 4.340 0.000 0.000 0.235 82 R C 2.516 178.874 176.300 0.097 0.000 1.127 82 R CA 1.433 57.569 56.100 0.060 0.000 0.968 82 R CB -0.391 29.933 30.300 0.041 0.000 0.861 82 R HN 0.492 nan 8.270 nan 0.000 0.440 83 H N -0.305 118.779 119.070 0.024 0.000 2.389 83 H HA -0.092 4.465 4.556 0.000 0.000 0.299 83 H C 1.533 176.888 175.328 0.045 0.000 1.081 83 H CA 1.800 57.868 56.048 0.034 0.000 1.345 83 H CB 0.111 29.899 29.762 0.043 0.000 1.393 83 H HN 0.251 nan 8.280 nan 0.000 0.520 84 N N 0.132 118.792 118.700 -0.067 0.000 2.331 84 N HA -0.074 4.666 4.740 0.000 0.000 0.180 84 N C 2.071 177.596 175.510 0.026 0.000 1.019 84 N CA 0.566 53.572 53.050 -0.072 0.000 0.881 84 N CB 0.107 38.613 38.487 0.032 0.000 0.972 84 N HN 0.282 nan 8.380 nan 0.000 0.435 85 R N -0.168 120.377 120.500 0.074 0.000 2.090 85 R HA 0.010 4.351 4.340 0.000 0.000 0.228 85 R C 1.068 177.375 176.300 0.012 0.000 1.110 85 R CA 0.938 57.084 56.100 0.077 0.000 0.973 85 R CB 0.029 30.384 30.300 0.093 0.000 0.869 85 R HN 0.230 nan 8.270 nan 0.000 0.440 86 E N -0.268 119.925 120.200 -0.011 0.000 2.358 86 E HA -0.003 4.348 4.350 0.000 0.000 0.195 86 E C 1.784 178.352 176.600 -0.052 0.000 1.010 86 E CA 0.737 57.126 56.400 -0.018 0.000 0.856 86 E CB -0.212 29.494 29.700 0.009 0.000 0.795 86 E HN 0.435 nan 8.360 nan 0.000 0.504 87 G N 0.377 109.105 108.800 -0.119 0.000 2.404 87 G HA2 0.052 4.012 3.960 0.000 0.000 0.214 87 G HA3 0.052 4.012 3.960 0.000 0.000 0.214 87 G C 1.243 176.105 174.900 -0.064 0.000 1.189 87 G CA 1.228 46.242 45.100 -0.142 0.000 0.789 87 G HN 0.470 nan 8.290 nan 0.000 0.533 88 G N 0.784 109.558 108.800 -0.043 0.000 4.766 88 G HA2 -0.369 3.591 3.960 0.000 0.000 0.314 88 G HA3 -0.369 3.591 3.960 0.000 0.000 0.314 88 G C 0.803 175.694 174.900 -0.014 0.000 1.427 88 G CA 1.038 46.126 45.100 -0.020 0.000 1.024 88 G HN 1.224 nan 8.290 nan 0.000 0.754 89 K N -0.587 119.804 120.400 -0.014 0.000 3.129 89 K HA -0.012 4.308 4.320 0.000 0.000 0.273 89 K C 0.954 177.554 176.600 0.001 0.000 1.123 89 K CA 1.336 57.620 56.287 -0.005 0.000 0.800 89 K CB -2.071 30.425 32.500 -0.006 0.000 1.238 89 K HN 2.631 nan 8.250 nan 0.000 0.492 90 A N 0.522 123.342 122.820 -0.001 0.000 2.799 90 A HA -0.294 4.027 4.320 0.000 0.000 0.287 90 A C 0.383 177.968 177.584 0.002 0.000 1.484 90 A CA 1.926 53.963 52.037 -0.000 0.000 0.813 90 A CB -1.311 17.690 19.000 0.001 0.000 1.009 90 A HN 0.649 nan 8.150 nan 0.000 0.545 91 R N -3.443 117.059 120.500 0.003 0.000 1.282 91 R HA -0.031 4.310 4.340 0.000 0.000 0.415 91 R C -0.567 175.743 176.300 0.018 0.000 1.333 91 R CA 0.989 57.094 56.100 0.009 0.000 1.160 91 R CB -0.977 29.324 30.300 0.001 0.000 3.395 91 R HN 1.671 nan 8.270 nan 0.000 0.494 92 V N 4.680 124.613 119.914 0.032 0.000 3.138 92 V HA 0.105 4.226 4.120 0.000 0.000 0.307 92 V C 0.661 176.792 176.094 0.061 0.000 0.985 92 V CA 0.386 62.709 62.300 0.038 0.000 1.291 92 V CB 0.940 32.781 31.823 0.030 0.000 0.933 92 V HN 0.970 nan 8.190 nan 0.000 0.504 93 E N 2.547 122.790 120.200 0.072 0.000 3.442 93 E HA -0.292 4.059 4.350 0.000 0.000 0.345 93 E C 1.334 178.012 176.600 0.131 0.000 1.218 93 E CA 3.588 60.050 56.400 0.104 0.000 1.674 93 E CB -1.016 28.733 29.700 0.082 0.000 1.582 93 E HN 1.380 nan 8.360 nan 0.000 0.332 94 G N -2.454 106.404 108.800 0.096 0.000 2.033 94 G HA2 0.290 4.251 3.960 0.000 0.000 0.088 94 G HA3 0.290 4.251 3.960 0.000 0.000 0.088 94 G C -0.809 174.129 174.900 0.064 0.000 0.790 94 G CA 0.222 45.372 45.100 0.083 0.000 1.131 94 G HN 0.615 nan 8.290 nan 0.000 0.361 95 M N -0.912 118.732 119.600 0.075 0.000 2.895 95 M HA 0.762 5.243 4.480 0.000 0.000 0.271 95 M C -1.893 174.460 176.300 0.089 0.000 1.174 95 M CA -0.695 54.644 55.300 0.064 0.000 0.816 95 M CB 1.659 34.283 32.600 0.041 0.000 1.647 95 M HN 0.876 nan 8.290 nan 0.000 0.506 96 S N 1.225 116.973 115.700 0.080 0.000 2.594 96 S HA 0.878 5.348 4.470 0.000 0.000 0.296 96 S C -1.236 173.418 174.600 0.091 0.000 1.124 96 S CA -0.624 57.638 58.200 0.102 0.000 1.011 96 S CB 1.196 64.447 63.200 0.085 0.000 1.016 96 S HN 0.929 nan 8.310 nan 0.000 0.485 97 R N 2.961 123.535 120.500 0.123 0.000 2.747 97 R HA 0.428 4.769 4.340 0.000 0.000 0.272 97 R C -1.639 174.757 176.300 0.161 0.000 1.032 97 R CA -0.892 55.272 56.100 0.106 0.000 0.896 97 R CB 0.403 30.745 30.300 0.071 0.000 1.253 97 R HN 0.570 nan 8.270 nan 0.000 0.461 98 E N 1.555 121.846 120.200 0.152 0.000 2.167 98 E HA 0.433 4.783 4.350 0.000 0.000 0.284 98 E C -0.530 176.289 176.600 0.366 0.000 1.016 98 E CA -0.488 56.057 56.400 0.242 0.000 0.817 98 E CB 1.350 31.143 29.700 0.156 0.000 1.080 98 E HN 0.262 nan 8.360 nan 0.000 0.397 99 L N 2.296 123.727 121.223 0.347 0.000 2.362 99 L HA 0.313 4.654 4.340 0.000 0.000 0.271 99 L C -0.005 176.798 176.870 -0.111 0.000 1.002 99 L CA -0.857 54.064 54.840 0.135 0.000 0.818 99 L CB 2.084 44.003 42.059 -0.233 0.000 1.298 99 L HN 0.416 nan 8.230 nan 0.000 0.420 100 Q N 2.837 122.252 119.800 -0.640 0.000 2.369 100 Q HA 0.289 4.629 4.340 0.000 0.000 0.247 100 Q C -0.844 174.862 176.000 -0.492 0.000 1.083 100 Q CA -0.319 54.851 55.803 -1.054 0.000 0.905 100 Q CB 0.841 28.728 28.738 -1.417 0.000 1.305 100 Q HN 0.482 nan 8.270 nan 0.000 0.465 101 L N 3.714 124.722 121.223 -0.359 0.000 2.367 101 L HA 0.249 4.589 4.340 0.000 0.000 0.275 101 L C -0.371 176.365 176.870 -0.223 0.000 1.129 101 L CA 0.078 54.769 54.840 -0.248 0.000 0.839 101 L CB 0.913 42.761 42.059 -0.352 0.000 1.133 101 L HN 0.599 nan 8.230 nan 0.000 0.453 102 E N 5.159 125.311 120.200 -0.080 0.000 2.133 102 E HA 0.270 4.621 4.350 0.000 0.000 0.274 102 E C -0.798 175.843 176.600 0.067 0.000 0.930 102 E CA -0.699 55.684 56.400 -0.029 0.000 0.770 102 E CB 1.030 30.736 29.700 0.010 0.000 1.104 102 E HN 0.551 nan 8.360 nan 0.000 0.403 103 K N 2.599 122.989 120.400 -0.016 0.000 2.318 103 K HA 0.113 4.434 4.320 0.000 0.000 0.243 103 K C 1.051 177.599 176.600 -0.086 0.000 1.047 103 K CA -0.456 55.814 56.287 -0.028 0.000 0.937 103 K CB 0.621 33.067 32.500 -0.090 0.000 1.225 103 K HN 0.351 nan 8.250 nan 0.000 0.506 104 K N 1.209 121.419 120.400 -0.317 0.000 2.057 104 K HA -0.157 4.163 4.320 0.000 0.000 0.206 104 K C 1.399 177.923 176.600 -0.126 0.000 1.050 104 K CA 2.033 58.099 56.287 -0.369 0.000 0.935 104 K CB -0.094 32.007 32.500 -0.665 0.000 0.715 104 K HN 0.652 nan 8.250 nan 0.000 0.439 105 D N -1.316 119.018 120.400 -0.110 0.000 2.348 105 D HA -0.056 4.584 4.640 0.000 0.000 0.216 105 D C 1.186 177.465 176.300 -0.036 0.000 0.970 105 D CA 1.274 55.240 54.000 -0.056 0.000 0.889 105 D CB 0.281 41.050 40.800 -0.051 0.000 0.912 105 D HN 0.513 nan 8.370 nan 0.000 0.524 106 G N 0.149 108.926 108.800 -0.038 0.000 2.238 106 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 106 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 106 G C 0.408 175.287 174.900 -0.035 0.000 0.996 106 G CA 0.314 45.399 45.100 -0.025 0.000 0.632 106 G HN 0.785 nan 8.290 nan 0.000 0.503 107 S N 0.100 115.773 115.700 -0.044 0.000 2.584 107 S HA 0.627 5.098 4.470 0.000 0.000 0.270 107 S C -0.095 174.460 174.600 -0.075 0.000 1.346 107 S CA 0.270 58.441 58.200 -0.050 0.000 1.018 107 S CB 1.724 64.897 63.200 -0.045 0.000 0.899 107 S HN 0.497 nan 8.310 nan 0.000 0.542 108 K N 1.138 121.485 120.400 -0.088 0.000 2.397 108 K HA 0.598 4.918 4.320 0.000 0.000 0.253 108 K C -0.683 175.825 176.600 -0.153 0.000 0.932 108 K CA -0.564 55.634 56.287 -0.149 0.000 0.795 108 K CB 1.609 33.999 32.500 -0.182 0.000 1.159 108 K HN 0.789 nan 8.250 nan 0.000 0.424 109 I N -1.971 118.480 120.570 -0.197 0.000 2.740 109 I HA 0.580 4.750 4.170 0.000 0.000 0.303 109 I C -1.035 174.960 176.117 -0.204 0.000 1.044 109 I CA -1.077 60.145 61.300 -0.131 0.000 1.064 109 I CB 1.308 39.256 38.000 -0.087 0.000 1.249 109 I HN 0.493 nan 8.210 nan 0.000 0.433 110 W N 3.242 124.524 121.300 -0.031 0.000 2.376 110 W HA 0.632 5.292 4.660 0.001 0.000 0.322 110 W C 0.404 176.917 176.519 -0.011 0.000 1.160 110 W CA 0.186 57.522 57.345 -0.014 0.000 1.218 110 W CB 1.909 31.365 29.460 -0.008 0.000 1.205 110 W HN 0.756 nan 8.180 nan 0.000 0.559 111 T N -0.249 114.485 114.554 0.301 0.000 2.669 111 T HA 0.687 5.038 4.350 0.000 0.000 0.283 111 T C -1.197 173.652 174.700 0.249 0.000 1.019 111 T CA -1.241 60.975 62.100 0.194 0.000 1.039 111 T CB 1.931 70.882 68.868 0.138 0.000 1.374 111 T HN 0.339 nan 8.240 nan 0.000 0.523 112 R N 0.037 120.651 120.500 0.190 0.000 2.545 112 R HA 0.553 4.894 4.340 0.000 0.000 0.289 112 R C -1.707 174.704 176.300 0.185 0.000 1.327 112 R CA -0.632 55.583 56.100 0.191 0.000 1.040 112 R CB -0.027 30.331 30.300 0.096 0.000 1.176 112 R HN 0.601 nan 8.270 nan 0.000 0.518 113 F N 1.907 121.898 119.950 0.068 0.000 2.406 113 F HA 0.526 5.053 4.527 0.000 0.000 0.327 113 F C 0.915 176.763 175.800 0.079 0.000 1.153 113 F CA -0.021 58.029 58.000 0.083 0.000 1.218 113 F CB 1.802 40.866 39.000 0.108 0.000 1.215 113 F HN 0.607 nan 8.300 nan 0.000 0.570 114 A N 3.847 126.796 122.820 0.215 0.000 3.266 114 A HA 0.431 4.752 4.320 0.000 0.000 0.310 114 A C -1.203 176.487 177.584 0.176 0.000 1.066 114 A CA -0.500 51.631 52.037 0.157 0.000 0.839 114 A CB -0.042 19.011 19.000 0.088 0.000 1.192 114 A HN 0.600 nan 8.150 nan 0.000 0.496 115 L N 1.386 122.745 121.223 0.226 0.000 2.456 115 L HA 0.572 4.913 4.340 0.000 0.000 0.272 115 L C 0.111 177.098 176.870 0.196 0.000 1.189 115 L CA 1.192 56.173 54.840 0.236 0.000 0.846 115 L CB 0.949 43.141 42.059 0.222 0.000 1.111 115 L HN 0.469 nan 8.230 nan 0.000 0.475 116 S N 3.689 119.526 115.700 0.229 0.000 2.595 116 S HA 0.554 5.025 4.470 0.000 0.000 0.281 116 S C -1.134 173.626 174.600 0.267 0.000 1.117 116 S CA -0.919 57.399 58.200 0.196 0.000 0.873 116 S CB 1.801 65.079 63.200 0.129 0.000 1.108 116 S HN 0.568 nan 8.310 nan 0.000 0.477 117 K N 1.499 122.001 120.400 0.170 0.000 2.413 117 K HA 0.632 4.952 4.320 0.000 0.000 0.257 117 K C -1.763 174.826 176.600 -0.019 0.000 0.946 117 K CA -0.532 55.787 56.287 0.053 0.000 0.823 117 K CB 1.526 34.080 32.500 0.090 0.000 1.109 117 K HN 0.426 nan 8.250 nan 0.000 0.427 118 V N 4.259 124.135 119.914 -0.064 0.000 2.357 118 V HA 0.320 4.440 4.120 0.000 0.000 0.281 118 V C -1.074 175.016 176.094 -0.006 0.000 1.015 118 V CA -0.346 61.929 62.300 -0.041 0.000 0.827 118 V CB 1.473 33.259 31.823 -0.062 0.000 1.018 118 V HN 0.809 nan 8.190 nan 0.000 0.432 119 S N 5.896 121.588 115.700 -0.014 0.000 2.481 119 S HA 0.778 5.249 4.470 0.000 0.000 0.276 119 S C 0.117 174.723 174.600 0.009 0.000 1.247 119 S CA 0.161 58.374 58.200 0.021 0.000 1.053 119 S CB 1.137 64.334 63.200 -0.006 0.000 0.925 119 S HN 1.380 nan 8.310 nan 0.000 0.491 120 A N 3.225 126.089 122.820 0.073 0.000 2.429 120 A HA 0.674 4.994 4.320 0.000 0.000 0.289 120 A C -0.032 177.605 177.584 0.089 0.000 1.043 120 A CA -0.953 51.088 52.037 0.005 0.000 0.722 120 A CB 0.383 19.282 19.000 -0.167 0.000 1.243 120 A HN 0.790 nan 8.150 nan 0.000 0.415 121 E N 1.248 121.468 120.200 0.034 0.000 2.868 121 E HA -0.199 4.151 4.350 0.000 0.000 0.278 121 E C 0.980 177.605 176.600 0.043 0.000 1.009 121 E CA 1.746 58.170 56.400 0.039 0.000 0.856 121 E CB -1.837 27.897 29.700 0.056 0.000 1.428 121 E HN 2.555 nan 8.360 nan 0.000 0.423 122 G N -0.607 108.214 108.800 0.034 0.000 2.162 122 G HA2 -0.404 3.557 3.960 0.000 0.000 0.260 122 G HA3 -0.404 3.557 3.960 0.000 0.000 0.260 122 G C 0.264 175.171 174.900 0.011 0.000 0.976 122 G CA 0.935 46.045 45.100 0.017 0.000 0.655 122 G HN 0.327 nan 8.290 nan 0.000 0.533 123 K N -0.966 119.458 120.400 0.040 0.000 2.245 123 K HA 0.770 5.090 4.320 0.000 0.000 0.234 123 K C -0.267 176.308 176.600 -0.042 0.000 1.021 123 K CA -0.900 55.366 56.287 -0.035 0.000 0.898 123 K CB 2.337 34.782 32.500 -0.092 0.000 1.163 123 K HN 0.039 nan 8.250 nan 0.000 0.459 124 V N 1.807 121.590 119.914 -0.217 0.000 2.555 124 V HA 0.415 4.535 4.120 0.000 0.000 0.302 124 V C -1.265 174.559 176.094 -0.450 0.000 1.038 124 V CA -0.719 61.440 62.300 -0.234 0.000 0.887 124 V CB 0.796 32.477 31.823 -0.237 0.000 0.991 124 V HN 0.583 nan 8.190 nan 0.000 0.434 125 Y N 2.691 122.785 120.300 -0.344 0.000 2.693 125 Y HA 0.749 5.299 4.550 0.000 0.000 0.331 125 Y C -0.922 174.669 175.900 -0.515 0.000 1.092 125 Y CA -1.566 56.373 58.100 -0.268 0.000 1.131 125 Y CB 1.747 40.145 38.460 -0.102 0.000 1.318 125 Y HN 0.501 nan 8.280 nan 0.000 0.510 126 Y N 0.809 121.256 120.300 0.245 0.000 2.362 126 Y HA 0.450 5.000 4.550 0.000 0.000 0.326 126 Y C -1.425 174.588 175.900 0.188 0.000 1.083 126 Y CA -0.783 57.427 58.100 0.184 0.000 1.073 126 Y CB 1.851 40.411 38.460 0.166 0.000 1.211 126 Y HN 0.375 nan 8.280 nan 0.000 0.433 127 L N 3.949 125.351 121.223 0.299 0.000 2.276 127 L HA 0.857 5.197 4.340 0.000 0.000 0.286 127 L C -0.488 176.524 176.870 0.237 0.000 1.024 127 L CA -0.462 54.518 54.840 0.234 0.000 0.826 127 L CB 0.842 42.984 42.059 0.139 0.000 1.211 127 L HN 0.669 nan 8.230 nan 0.000 0.422 128 A N 6.650 129.627 122.820 0.262 0.000 2.260 128 A HA 0.586 4.906 4.320 0.000 0.000 0.312 128 A C -0.644 176.989 177.584 0.081 0.000 1.321 128 A CA -0.439 51.748 52.037 0.251 0.000 0.928 128 A CB -0.099 19.168 19.000 0.445 0.000 1.158 128 A HN 0.723 nan 8.150 nan 0.000 0.542 129 L N 3.861 125.099 121.223 0.025 0.000 2.260 129 L HA 0.425 4.765 4.340 0.000 0.000 0.289 129 L C -0.530 176.214 176.870 -0.209 0.000 1.057 129 L CA -0.435 54.372 54.840 -0.054 0.000 0.811 129 L CB 1.155 43.215 42.059 0.000 0.000 1.184 129 L HN 0.430 nan 8.230 nan 0.000 0.429 130 V N 4.101 123.825 119.914 -0.318 0.000 2.715 130 V HA 0.689 4.809 4.120 0.000 0.000 0.310 130 V C -0.119 175.824 176.094 -0.252 0.000 1.054 130 V CA -0.742 61.260 62.300 -0.496 0.000 0.928 130 V CB 1.973 33.301 31.823 -0.824 0.000 1.007 130 V HN 0.891 nan 8.190 nan 0.000 0.437 131 R N 0.677 121.068 120.500 -0.182 0.000 2.781 131 R HA 0.553 4.893 4.340 0.000 0.000 0.269 131 R C -1.461 174.798 176.300 -0.068 0.000 1.025 131 R CA -0.910 55.126 56.100 -0.107 0.000 0.914 131 R CB 1.637 31.900 30.300 -0.061 0.000 1.236 131 R HN 0.516 nan 8.270 nan 0.000 0.465 132 D N 0.551 120.920 120.400 -0.051 0.000 2.348 132 D HA 0.275 4.915 4.640 0.000 0.000 0.253 132 D C -0.540 175.769 176.300 0.015 0.000 1.161 132 D CA 0.268 54.254 54.000 -0.022 0.000 0.876 132 D CB 1.598 42.382 40.800 -0.028 0.000 1.160 132 D HN 0.635 nan 8.370 nan 0.000 0.459 133 A N 2.846 125.699 122.820 0.055 0.000 2.956 133 A HA 0.325 4.645 4.320 0.000 0.000 0.294 133 A C 0.331 177.966 177.584 0.084 0.000 0.993 133 A CA -0.475 51.604 52.037 0.070 0.000 1.032 133 A CB -0.078 18.983 19.000 0.101 0.000 1.129 133 A HN 0.418 nan 8.150 nan 0.000 0.505 134 S N 0.000 115.739 115.700 0.065 0.000 2.498 134 S HA 0.000 4.470 4.470 0.000 0.000 0.327 134 S CA 0.000 58.240 58.200 0.067 0.000 1.107 134 S CB 0.000 63.242 63.200 0.069 0.000 0.593 134 S HN 0.000 nan 8.310 nan 0.000 0.517