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 1u79_1_B DATA FIRST_RESID 5 DATA SEQUENCE cEFSVSPSGL AFcDKVVGYG PEAVKGQLIK AHYVGKLENG KVFDSSYNRG DATA SEQUENCE KPLTFRIGVG EVIKGWDQGI LGSDGIPPML TGGKRTLRIP PELAYGDRGA DATA SEQUENCE GcKGGScLIP PASVLLFDIE YIGKA 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 5 c HA 0.000 nan 4.570 nan 0.000 0.325 5 c C 0.000 174.153 174.090 0.104 0.000 1.270 5 c CA 0.000 56.402 56.329 0.122 0.000 1.963 5 c CB 0.000 42.579 42.510 0.115 0.000 2.134 6 E N -0.561 119.713 120.200 0.124 0.000 6.955 6 E HA -0.023 4.326 4.350 -0.000 0.000 0.195 6 E C -0.837 175.834 176.600 0.119 0.000 0.971 6 E CA 0.624 57.083 56.400 0.099 0.000 1.582 6 E CB -1.231 28.503 29.700 0.056 0.000 0.917 6 E HN 0.530 nan 8.360 nan 0.000 0.307 7 F N 0.494 120.399 119.950 -0.075 0.000 1.928 7 F HA 0.307 4.834 4.527 -0.000 0.000 0.221 7 F C 0.340 176.046 175.800 -0.158 0.000 1.265 7 F CA 0.894 58.817 58.000 -0.129 0.000 1.270 7 F CB -0.064 38.819 39.000 -0.196 0.000 1.955 7 F HN 0.058 nan 8.300 nan 0.000 0.147 8 S N 2.223 117.897 115.700 -0.044 0.000 2.455 8 S HA 0.538 5.007 4.470 -0.000 0.000 0.278 8 S C -0.928 173.683 174.600 0.019 0.000 1.216 8 S CA -0.256 57.852 58.200 -0.153 0.000 1.055 8 S CB -0.193 62.660 63.200 -0.577 0.000 0.939 8 S HN 0.149 nan 8.310 nan 0.000 0.494 9 V N 6.434 126.402 119.914 0.090 0.000 2.370 9 V HA 0.392 4.512 4.120 -0.000 0.000 0.279 9 V C 0.696 176.859 176.094 0.115 0.000 1.029 9 V CA -0.704 61.663 62.300 0.112 0.000 0.870 9 V CB 1.010 32.885 31.823 0.086 0.000 0.984 9 V HN 1.002 nan 8.190 nan 0.000 0.451 10 S N 5.348 121.127 115.700 0.131 0.000 2.624 10 S HA 0.360 4.830 4.470 -0.000 0.000 0.263 10 S C -1.630 173.009 174.600 0.066 0.000 1.287 10 S CA -1.013 57.247 58.200 0.099 0.000 0.990 10 S CB 0.900 64.152 63.200 0.087 0.000 0.950 10 S HN 0.496 nan 8.310 nan 0.000 0.561 11 P HA -0.084 nan 4.420 nan 0.000 0.218 11 P C 1.393 178.713 177.300 0.032 0.000 1.146 11 P CA 1.545 64.666 63.100 0.035 0.000 0.813 11 P CB -0.113 31.603 31.700 0.026 0.000 0.778 12 S N -2.848 112.872 115.700 0.034 0.000 2.558 12 S HA 0.284 4.754 4.470 -0.000 0.000 0.217 12 S C 1.686 176.310 174.600 0.039 0.000 0.975 12 S CA 0.586 58.804 58.200 0.030 0.000 0.912 12 S CB -0.636 62.578 63.200 0.023 0.000 0.776 12 S HN 0.270 nan 8.310 nan 0.000 0.526 13 G N 0.536 109.367 108.800 0.052 0.000 2.234 13 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.235 13 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.235 13 G C -0.097 174.850 174.900 0.078 0.000 0.997 13 G CA -0.000 45.136 45.100 0.060 0.000 0.623 13 G HN 0.665 nan 8.290 nan 0.000 0.514 14 L N 1.968 123.238 121.223 0.078 0.000 2.462 14 L HA 0.670 5.010 4.340 -0.000 0.000 0.272 14 L C 0.508 177.464 176.870 0.144 0.000 1.166 14 L CA 0.558 55.456 54.840 0.098 0.000 0.880 14 L CB 0.570 42.670 42.059 0.069 0.000 1.142 14 L HN 1.089 nan 8.230 nan 0.000 0.473 15 A N 5.200 128.124 122.820 0.173 0.000 2.423 15 A HA 0.887 5.207 4.320 -0.000 0.000 0.304 15 A C -1.117 176.642 177.584 0.291 0.000 1.104 15 A CA -0.430 51.738 52.037 0.218 0.000 0.757 15 A CB 1.177 20.264 19.000 0.144 0.000 1.313 15 A HN 0.845 nan 8.150 nan 0.000 0.423 16 F N -1.059 118.916 119.950 0.043 0.000 2.711 16 F HA 0.729 5.256 4.527 -0.000 0.000 0.313 16 F C -0.885 174.906 175.800 -0.015 0.000 1.141 16 F CA -1.559 56.452 58.000 0.018 0.000 0.941 16 F CB 1.052 40.035 39.000 -0.029 0.000 1.349 16 F HN 1.171 nan 8.300 nan 0.000 0.464 17 c N 1.391 119.886 118.600 -0.174 0.000 2.817 17 c HA 0.502 5.072 4.570 -0.000 0.000 0.385 17 c C -1.711 172.373 174.090 -0.008 0.000 1.050 17 c CA -0.713 55.423 56.329 -0.321 0.000 1.245 17 c CB 0.578 43.097 42.510 0.015 0.000 1.706 17 c HN 0.837 nan 8.230 nan 0.000 0.488 18 D N 4.310 124.709 120.400 -0.001 0.000 2.359 18 D HA 0.147 4.786 4.640 -0.000 0.000 0.250 18 D C 1.040 177.370 176.300 0.051 0.000 1.264 18 D CA 0.136 54.192 54.000 0.093 0.000 0.911 18 D CB 1.315 42.187 40.800 0.120 0.000 1.056 18 D HN 0.547 nan 8.370 nan 0.000 0.499 19 K N 0.813 121.256 120.400 0.072 0.000 2.057 19 K HA 0.014 4.334 4.320 -0.000 0.000 0.206 19 K C 0.525 177.163 176.600 0.063 0.000 1.050 19 K CA 0.740 57.069 56.287 0.070 0.000 0.935 19 K CB 0.359 32.905 32.500 0.077 0.000 0.715 19 K HN 0.207 nan 8.250 nan 0.000 0.439 20 V N 1.683 121.638 119.914 0.068 0.000 2.567 20 V HA 0.167 4.287 4.120 -0.000 0.000 0.298 20 V C -0.378 175.756 176.094 0.067 0.000 1.047 20 V CA -0.978 61.362 62.300 0.067 0.000 0.880 20 V CB 2.137 34.004 31.823 0.074 0.000 1.009 20 V HN -0.231 nan 8.190 nan 0.000 0.429 21 V N 3.956 123.906 119.914 0.059 0.000 2.614 21 V HA 0.452 4.572 4.120 -0.000 0.000 0.291 21 V C 1.336 177.458 176.094 0.047 0.000 1.049 21 V CA 0.473 62.803 62.300 0.049 0.000 1.038 21 V CB 1.314 33.162 31.823 0.043 0.000 0.980 21 V HN 0.997 nan 8.190 nan 0.000 0.481 22 G N 3.050 111.851 108.800 0.001 0.000 2.699 22 G HA2 0.109 4.069 3.960 -0.000 0.000 0.246 22 G HA3 0.109 4.069 3.960 -0.000 0.000 0.246 22 G C 0.123 174.994 174.900 -0.048 0.000 1.219 22 G CA 0.270 45.318 45.100 -0.088 0.000 0.866 22 G HN 1.001 nan 8.290 nan 0.000 0.572 23 Y N -1.802 118.474 120.300 -0.040 0.000 2.445 23 Y HA 0.514 5.064 4.550 -0.000 0.000 0.247 23 Y C 1.110 176.984 175.900 -0.044 0.000 1.129 23 Y CA -0.425 57.654 58.100 -0.034 0.000 1.251 23 Y CB -0.173 38.268 38.460 -0.030 0.000 1.176 23 Y HN 0.591 nan 8.280 nan 0.000 0.522 24 G N 1.540 110.039 108.800 -0.502 0.000 2.857 24 G HA2 0.541 4.501 3.960 -0.000 0.000 0.217 24 G HA3 0.541 4.501 3.960 -0.000 0.000 0.217 24 G C -2.641 172.147 174.900 -0.186 0.000 1.357 24 G CA -1.832 43.084 45.100 -0.308 0.000 1.033 24 G HN 0.001 nan 8.290 nan 0.000 0.571 25 P HA 0.286 nan 4.420 nan 0.000 0.278 25 P C -0.537 176.741 177.300 -0.036 0.000 1.266 25 P CA -0.375 62.684 63.100 -0.070 0.000 0.807 25 P CB 1.479 33.152 31.700 -0.045 0.000 1.094 26 E N -0.477 119.725 120.200 0.002 0.000 2.392 26 E HA 0.357 4.707 4.350 -0.000 0.000 0.259 26 E C 0.167 176.819 176.600 0.086 0.000 1.108 26 E CA -0.492 55.935 56.400 0.045 0.000 0.916 26 E CB 0.447 30.146 29.700 -0.002 0.000 0.989 26 E HN 0.477 nan 8.360 nan 0.000 0.432 27 A N 1.686 124.569 122.820 0.105 0.000 2.351 27 A HA 0.294 4.614 4.320 -0.000 0.000 0.257 27 A C -0.484 177.079 177.584 -0.036 0.000 1.087 27 A CA -0.463 51.596 52.037 0.037 0.000 0.798 27 A CB 0.910 19.770 19.000 -0.233 0.000 1.033 27 A HN 0.342 nan 8.150 nan 0.000 0.488 28 V N 2.476 122.364 119.914 -0.044 0.000 2.495 28 V HA 0.418 4.538 4.120 -0.000 0.000 0.298 28 V C 0.314 176.365 176.094 -0.071 0.000 1.031 28 V CA -0.947 61.322 62.300 -0.050 0.000 0.871 28 V CB 1.337 33.140 31.823 -0.033 0.000 0.988 28 V HN 1.001 nan 8.190 nan 0.000 0.432 29 K N 4.975 125.335 120.400 -0.066 0.000 2.530 29 K HA 0.267 4.587 4.320 -0.000 0.000 0.280 29 K C 1.186 177.751 176.600 -0.059 0.000 1.004 29 K CA 1.395 57.643 56.287 -0.065 0.000 1.071 29 K CB 0.072 32.542 32.500 -0.049 0.000 0.876 29 K HN 1.512 nan 8.250 nan 0.000 0.487 30 G N 2.394 111.154 108.800 -0.066 0.000 2.268 30 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.240 30 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.240 30 G C 0.128 174.985 174.900 -0.071 0.000 1.010 30 G CA 0.380 45.446 45.100 -0.057 0.000 0.618 30 G HN 0.681 nan 8.290 nan 0.000 0.516 31 Q N 0.096 119.844 119.800 -0.087 0.000 2.373 31 Q HA 0.530 4.870 4.340 -0.000 0.000 0.255 31 Q C -0.010 175.906 176.000 -0.139 0.000 0.980 31 Q CA -0.639 55.110 55.803 -0.090 0.000 0.882 31 Q CB 0.625 29.318 28.738 -0.075 0.000 1.249 31 Q HN 0.443 nan 8.270 nan 0.000 0.438 32 L N 6.027 127.183 121.223 -0.112 0.000 2.283 32 L HA 0.361 4.701 4.340 -0.000 0.000 0.287 32 L C -0.655 176.123 176.870 -0.153 0.000 1.073 32 L CA 0.228 54.985 54.840 -0.137 0.000 0.822 32 L CB 0.271 42.290 42.059 -0.067 0.000 1.186 32 L HN 0.552 nan 8.230 nan 0.000 0.436 33 I N 1.324 121.716 120.570 -0.296 0.000 3.133 33 I HA 0.642 4.812 4.170 -0.000 0.000 0.311 33 I C -0.734 175.315 176.117 -0.113 0.000 1.072 33 I CA -1.111 60.071 61.300 -0.196 0.000 1.015 33 I CB 1.784 39.620 38.000 -0.274 0.000 1.233 33 I HN 0.501 nan 8.210 nan 0.000 0.473 34 K N 1.815 122.258 120.400 0.072 0.000 2.397 34 K HA 0.835 5.155 4.320 -0.000 0.000 0.253 34 K C -1.619 175.127 176.600 0.243 0.000 0.932 34 K CA -0.652 55.723 56.287 0.147 0.000 0.795 34 K CB 2.082 34.632 32.500 0.084 0.000 1.159 34 K HN 0.941 nan 8.250 nan 0.000 0.424 35 A N 3.255 126.248 122.820 0.288 0.000 2.520 35 A HA 0.485 4.804 4.320 -0.000 0.000 0.298 35 A C -1.647 176.065 177.584 0.213 0.000 1.051 35 A CA -0.754 51.464 52.037 0.303 0.000 0.690 35 A CB 1.005 20.252 19.000 0.410 0.000 1.281 35 A HN 0.750 nan 8.150 nan 0.000 0.402 36 H N 0.113 119.317 119.070 0.223 0.000 2.525 36 H HA 0.726 5.282 4.556 -0.000 0.000 0.340 36 H C -1.097 174.378 175.328 0.245 0.000 1.168 36 H CA 0.548 56.632 56.048 0.060 0.000 1.247 36 H CB 1.757 31.460 29.762 -0.098 0.000 1.568 36 H HN 0.801 nan 8.280 nan 0.000 0.536 37 Y N -1.977 118.456 120.300 0.222 0.000 2.702 37 Y HA 0.495 5.045 4.550 -0.000 0.000 0.336 37 Y C -2.196 173.903 175.900 0.331 0.000 1.203 37 Y CA -0.991 57.298 58.100 0.315 0.000 1.072 37 Y CB 0.494 39.227 38.460 0.454 0.000 1.327 37 Y HN 0.220 nan 8.280 nan 0.000 0.456 38 V N 1.598 121.795 119.914 0.472 0.000 2.668 38 V HA 0.814 4.934 4.120 -0.000 0.000 0.304 38 V C -0.114 176.073 176.094 0.155 0.000 1.071 38 V CA -0.249 62.185 62.300 0.224 0.000 0.894 38 V CB 1.677 33.575 31.823 0.126 0.000 1.008 38 V HN 1.248 nan 8.190 nan 0.000 0.425 39 G N 3.696 112.354 108.800 -0.236 0.000 2.415 39 G HA2 0.782 4.741 3.960 -0.000 0.000 0.327 39 G HA3 0.782 4.741 3.960 -0.000 0.000 0.327 39 G C -0.893 173.131 174.900 -1.460 0.000 1.182 39 G CA -0.577 43.820 45.100 -1.171 0.000 0.924 39 G HN 0.833 nan 8.290 nan 0.000 0.470 40 K N 1.544 121.425 120.400 -0.864 0.000 2.509 40 K HA 0.636 4.956 4.320 -0.000 0.000 0.266 40 K C -1.083 175.594 176.600 0.128 0.000 0.987 40 K CA -0.979 55.091 56.287 -0.363 0.000 0.868 40 K CB 1.542 33.930 32.500 -0.188 0.000 1.421 40 K HN 0.349 nan 8.250 nan 0.000 0.444 41 L N 1.165 122.523 121.223 0.224 0.000 2.469 41 L HA 0.213 4.553 4.340 -0.000 0.000 0.253 41 L C 1.371 178.301 176.870 0.100 0.000 1.143 41 L CA -0.771 54.186 54.840 0.195 0.000 0.804 41 L CB 0.621 42.779 42.059 0.166 0.000 1.214 41 L HN 0.774 nan 8.230 nan 0.000 0.476 42 E N 1.047 121.296 120.200 0.082 0.000 2.472 42 E HA -0.126 4.224 4.350 -0.000 0.000 0.200 42 E C 0.972 177.597 176.600 0.041 0.000 1.046 42 E CA 0.500 56.934 56.400 0.056 0.000 0.871 42 E CB -0.174 29.557 29.700 0.051 0.000 0.806 42 E HN 0.568 nan 8.360 nan 0.000 0.533 43 N N -0.497 118.229 118.700 0.044 0.000 2.336 43 N HA 0.007 4.747 4.740 -0.000 0.000 0.189 43 N C 1.219 176.745 175.510 0.027 0.000 1.113 43 N CA 0.835 53.904 53.050 0.031 0.000 0.858 43 N CB 0.588 39.094 38.487 0.031 0.000 0.970 43 N HN 0.099 nan 8.380 nan 0.000 0.471 44 G N 0.357 109.174 108.800 0.029 0.000 2.175 44 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.244 44 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.244 44 G C -0.142 174.764 174.900 0.011 0.000 0.982 44 G CA 0.168 45.277 45.100 0.014 0.000 0.641 44 G HN 0.627 nan 8.290 nan 0.000 0.527 45 K N 1.293 121.714 120.400 0.034 0.000 2.383 45 K HA 0.450 4.770 4.320 -0.000 0.000 0.286 45 K C 0.377 176.993 176.600 0.026 0.000 1.051 45 K CA -0.410 55.903 56.287 0.042 0.000 0.974 45 K CB 0.582 33.126 32.500 0.074 0.000 0.968 45 K HN 0.030 nan 8.250 nan 0.000 0.475 46 V N 7.532 127.428 119.914 -0.030 0.000 2.455 46 V HA 0.030 4.150 4.120 -0.000 0.000 0.273 46 V C 0.614 176.668 176.094 -0.067 0.000 1.045 46 V CA -0.181 62.035 62.300 -0.139 0.000 0.976 46 V CB 0.030 31.787 31.823 -0.111 0.000 0.993 46 V HN 0.807 nan 8.190 nan 0.000 0.475 47 F N 1.283 121.236 119.950 0.005 0.000 2.731 47 F HA 0.595 5.122 4.527 -0.000 0.000 0.298 47 F C 0.349 176.183 175.800 0.057 0.000 1.106 47 F CA -0.502 57.508 58.000 0.017 0.000 1.329 47 F CB 0.244 39.243 39.000 0.000 0.000 1.100 47 F HN 0.495 nan 8.300 nan 0.000 0.592 48 D N -0.266 120.072 120.400 -0.102 0.000 2.720 48 D HA 0.444 5.083 4.640 -0.000 0.000 0.239 48 D C -1.450 174.872 176.300 0.037 0.000 1.218 48 D CA -0.071 54.000 54.000 0.118 0.000 0.748 48 D CB 1.732 42.793 40.800 0.435 0.000 1.387 48 D HN 0.207 nan 8.370 nan 0.000 0.438 49 S N -0.045 115.638 115.700 -0.028 0.000 2.565 49 S HA 0.440 4.910 4.470 -0.000 0.000 0.274 49 S C 0.587 174.869 174.600 -0.530 0.000 1.144 49 S CA 0.054 58.049 58.200 -0.342 0.000 0.849 49 S CB 0.963 64.129 63.200 -0.057 0.000 1.103 49 S HN 0.559 nan 8.310 nan 0.000 0.455 50 S N 0.635 115.773 115.700 -0.935 0.000 2.387 50 S HA -0.077 4.392 4.470 -0.000 0.000 0.226 50 S C 1.397 175.808 174.600 -0.316 0.000 1.026 50 S CA 0.930 58.786 58.200 -0.572 0.000 0.972 50 S CB -1.190 61.709 63.200 -0.501 0.000 0.814 50 S HN 0.753 nan 8.310 nan 0.000 0.477 51 Y N 2.622 122.886 120.300 -0.061 0.000 2.181 51 Y HA -0.072 4.478 4.550 -0.000 0.000 0.288 51 Y C 2.785 178.670 175.900 -0.026 0.000 1.146 51 Y CA 1.093 59.177 58.100 -0.028 0.000 1.164 51 Y CB -0.842 37.580 38.460 -0.064 0.000 0.982 51 Y HN 0.322 nan 8.280 nan 0.000 0.515 52 N N 0.662 119.414 118.700 0.086 0.000 2.289 52 N HA -0.150 4.589 4.740 -0.000 0.000 0.184 52 N C 1.346 176.877 175.510 0.034 0.000 1.016 52 N CA 1.145 54.226 53.050 0.052 0.000 0.872 52 N CB -0.061 38.446 38.487 0.034 0.000 0.973 52 N HN 0.247 nan 8.380 nan 0.000 0.433 53 R N -1.348 119.158 120.500 0.010 0.000 2.300 53 R HA 0.224 4.564 4.340 -0.000 0.000 0.199 53 R C 0.998 177.313 176.300 0.024 0.000 0.920 53 R CA 0.587 56.697 56.100 0.017 0.000 1.046 53 R CB 0.185 30.493 30.300 0.013 0.000 0.984 53 R HN 0.249 nan 8.270 nan 0.000 0.493 54 G N 2.466 111.286 108.800 0.034 0.000 2.148 54 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.254 54 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.254 54 G C -0.149 174.785 174.900 0.057 0.000 0.981 54 G CA 0.947 46.081 45.100 0.056 0.000 0.670 54 G HN 0.462 nan 8.290 nan 0.000 0.528 55 K N -1.201 119.217 120.400 0.030 0.000 2.587 55 K HA 0.657 4.977 4.320 -0.000 0.000 0.276 55 K C -3.381 173.155 176.600 -0.107 0.000 0.956 55 K CA -1.928 54.365 56.287 0.010 0.000 0.857 55 K CB 2.479 34.986 32.500 0.011 0.000 1.431 55 K HN 0.014 nan 8.250 nan 0.000 0.420 56 P HA 0.098 nan 4.420 nan 0.000 0.274 56 P C -0.812 176.434 177.300 -0.090 0.000 1.246 56 P CA -0.689 62.093 63.100 -0.530 0.000 0.795 56 P CB 0.677 31.905 31.700 -0.787 0.000 1.006 57 L N 1.328 122.607 121.223 0.094 0.000 2.290 57 L HA 0.332 4.672 4.340 -0.000 0.000 0.284 57 L C -0.245 176.816 176.870 0.318 0.000 1.078 57 L CA 0.539 55.502 54.840 0.205 0.000 0.815 57 L CB 0.309 42.489 42.059 0.201 0.000 1.162 57 L HN 0.268 nan 8.230 nan 0.000 0.435 58 T N 7.272 121.977 114.554 0.251 0.000 2.756 58 T HA 0.631 4.981 4.350 -0.000 0.000 0.290 58 T C -0.688 174.202 174.700 0.317 0.000 0.985 58 T CA -0.048 62.190 62.100 0.230 0.000 0.955 58 T CB 0.048 68.977 68.868 0.102 0.000 0.930 58 T HN 0.477 nan 8.240 nan 0.000 0.451 59 F N 0.179 120.140 119.950 0.019 0.000 2.711 59 F HA 0.701 5.229 4.527 0.000 0.000 0.313 59 F C -0.827 174.971 175.800 -0.003 0.000 1.141 59 F CA -1.703 56.297 58.000 -0.000 0.000 0.941 59 F CB 1.232 40.223 39.000 -0.015 0.000 1.349 59 F HN 0.015 nan 8.300 nan 0.000 0.464 60 R N 2.136 122.619 120.500 -0.027 0.000 2.265 60 R HA 0.456 4.795 4.340 -0.000 0.000 0.314 60 R C -0.963 175.257 176.300 -0.135 0.000 1.053 60 R CA -0.624 55.400 56.100 -0.127 0.000 0.931 60 R CB 1.572 31.860 30.300 -0.021 0.000 1.024 60 R HN 0.765 nan 8.270 nan 0.000 0.457 61 I N 0.655 121.059 120.570 -0.278 0.000 2.440 61 I HA 0.293 4.463 4.170 -0.000 0.000 0.294 61 I C 1.127 177.203 176.117 -0.068 0.000 0.995 61 I CA 0.592 61.786 61.300 -0.176 0.000 1.306 61 I CB 1.452 39.257 38.000 -0.324 0.000 1.407 61 I HN 0.895 nan 8.210 nan 0.000 0.501 62 G N 4.489 113.285 108.800 -0.006 0.000 2.148 62 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.254 62 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.254 62 G C 0.384 175.278 174.900 -0.011 0.000 0.981 62 G CA 0.480 45.570 45.100 -0.018 0.000 0.670 62 G HN 1.533 nan 8.290 nan 0.000 0.528 63 V N -3.518 116.399 119.914 0.004 0.000 3.070 63 V HA 0.702 4.822 4.120 -0.000 0.000 0.345 63 V C 1.524 177.620 176.094 0.004 0.000 1.403 63 V CA 0.627 62.926 62.300 -0.001 0.000 1.155 63 V CB -0.009 31.811 31.823 -0.006 0.000 1.140 63 V HN 2.095 nan 8.190 nan 0.000 0.505 64 G N 0.939 109.743 108.800 0.007 0.000 2.160 64 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.244 64 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.244 64 G C 0.293 175.186 174.900 -0.011 0.000 1.022 64 G CA 0.650 45.745 45.100 -0.008 0.000 0.741 64 G HN 0.645 nan 8.290 nan 0.000 0.508 65 E N -1.049 119.159 120.200 0.014 0.000 2.481 65 E HA 0.349 4.699 4.350 -0.000 0.000 0.198 65 E C 0.988 177.542 176.600 -0.076 0.000 1.027 65 E CA 0.627 57.028 56.400 0.001 0.000 0.900 65 E CB 0.703 30.437 29.700 0.057 0.000 0.993 65 E HN 0.837 nan 8.360 nan 0.000 0.482 66 V N -1.622 118.222 119.914 -0.117 0.000 3.160 66 V HA 0.451 4.571 4.120 -0.000 0.000 0.310 66 V C 0.153 176.091 176.094 -0.260 0.000 1.181 66 V CA -1.605 60.501 62.300 -0.323 0.000 1.047 66 V CB 1.299 32.830 31.823 -0.487 0.000 1.068 66 V HN 0.102 nan 8.190 nan 0.000 0.441 67 I N -1.161 119.173 120.570 -0.394 0.000 2.872 67 I HA 0.215 4.385 4.170 -0.000 0.000 0.291 67 I C 1.598 177.626 176.117 -0.148 0.000 1.216 67 I CA -0.034 61.078 61.300 -0.313 0.000 1.424 67 I CB 0.255 37.973 38.000 -0.470 0.000 1.351 67 I HN 0.903 nan 8.210 nan 0.000 0.592 68 K N 3.970 124.302 120.400 -0.114 0.000 2.089 68 K HA -0.184 4.136 4.320 -0.000 0.000 0.210 68 K C 1.918 178.512 176.600 -0.010 0.000 1.048 68 K CA 2.110 58.367 56.287 -0.051 0.000 0.926 68 K CB -0.598 31.871 32.500 -0.051 0.000 0.714 68 K HN 1.025 nan 8.250 nan 0.000 0.448 69 G N -0.330 108.469 108.800 -0.001 0.000 2.462 69 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.220 69 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.220 69 G C 0.902 175.852 174.900 0.083 0.000 1.121 69 G CA 0.636 45.766 45.100 0.049 0.000 0.758 69 G HN 0.373 nan 8.290 nan 0.000 0.559 70 W N 0.873 122.048 121.300 -0.208 0.000 2.441 70 W HA 0.164 4.824 4.660 -0.000 0.000 0.302 70 W C 2.182 178.617 176.519 -0.140 0.000 1.191 70 W CA 0.840 58.043 57.345 -0.237 0.000 1.327 70 W CB -0.165 29.078 29.460 -0.362 0.000 1.128 70 W HN 0.096 nan 8.180 nan 0.000 0.522 71 D N -0.387 120.090 120.400 0.129 0.000 2.104 71 D HA -0.198 4.442 4.640 -0.000 0.000 0.194 71 D C 1.979 178.268 176.300 -0.018 0.000 0.994 71 D CA 1.630 55.664 54.000 0.057 0.000 0.830 71 D CB -0.530 40.289 40.800 0.033 0.000 0.959 71 D HN 0.310 nan 8.370 nan 0.000 0.452 72 Q N -0.335 119.450 119.800 -0.026 0.000 2.123 72 Q HA 0.016 4.356 4.340 -0.000 0.000 0.199 72 Q C 2.216 178.154 176.000 -0.103 0.000 0.966 72 Q CA 1.159 56.926 55.803 -0.058 0.000 0.845 72 Q CB -0.130 28.584 28.738 -0.039 0.000 0.907 72 Q HN 0.240 nan 8.270 nan 0.000 0.439 73 G N 0.297 109.035 108.800 -0.102 0.000 2.534 73 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.217 73 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.217 73 G C 1.286 176.053 174.900 -0.222 0.000 1.128 73 G CA 0.353 45.358 45.100 -0.159 0.000 0.784 73 G HN 0.192 nan 8.290 nan 0.000 0.542 74 I N -1.132 119.312 120.570 -0.210 0.000 3.194 74 I HA 0.199 4.369 4.170 -0.000 0.000 0.271 74 I C 2.101 178.083 176.117 -0.226 0.000 1.150 74 I CA 0.036 61.184 61.300 -0.253 0.000 1.440 74 I CB 0.169 37.998 38.000 -0.285 0.000 1.276 74 I HN 0.067 nan 8.210 nan 0.000 0.457 75 L N 0.965 122.084 121.223 -0.174 0.000 2.341 75 L HA 0.323 4.663 4.340 -0.000 0.000 0.214 75 L C 0.842 177.631 176.870 -0.135 0.000 1.115 75 L CA 1.027 55.779 54.840 -0.146 0.000 0.820 75 L CB -0.358 41.636 42.059 -0.109 0.000 0.944 75 L HN 0.343 nan 8.230 nan 0.000 0.452 76 G N -1.194 107.515 108.800 -0.152 0.000 2.662 76 G HA2 0.152 4.112 3.960 -0.000 0.000 0.686 76 G HA3 0.152 4.112 3.960 -0.000 0.000 0.686 76 G C -0.414 174.417 174.900 -0.115 0.000 1.271 76 G CA -0.181 44.822 45.100 -0.163 0.000 0.816 76 G HN 0.865 nan 8.290 nan 0.000 0.608 77 S N -0.978 114.656 115.700 -0.110 0.000 2.761 77 S HA 0.615 5.085 4.470 -0.000 0.000 0.290 77 S C -1.211 173.353 174.600 -0.059 0.000 1.222 77 S CA -0.117 58.041 58.200 -0.070 0.000 0.954 77 S CB 1.137 64.304 63.200 -0.055 0.000 1.281 77 S HN 0.966 nan 8.310 nan 0.000 0.527 78 D N 1.122 121.501 120.400 -0.035 0.000 2.472 78 D HA 0.475 5.115 4.640 -0.000 0.000 0.248 78 D C 1.425 177.719 176.300 -0.011 0.000 1.174 78 D CA 2.302 56.291 54.000 -0.019 0.000 0.883 78 D CB 0.198 40.993 40.800 -0.007 0.000 1.149 78 D HN 1.332 nan 8.370 nan 0.000 0.488 79 G N 2.398 111.196 108.800 -0.004 0.000 2.184 79 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.264 79 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.264 79 G C 0.361 175.270 174.900 0.016 0.000 0.975 79 G CA -0.007 45.111 45.100 0.029 0.000 0.642 79 G HN 0.533 nan 8.290 nan 0.000 0.536 80 I N 2.357 122.869 120.570 -0.096 0.000 2.439 80 I HA 0.325 4.495 4.170 -0.000 0.000 0.283 80 I C -2.229 173.684 176.117 -0.341 0.000 1.023 80 I CA -2.359 58.755 61.300 -0.311 0.000 1.100 80 I CB 2.558 40.376 38.000 -0.303 0.000 1.238 80 I HN -0.122 nan 8.210 nan 0.000 0.445 81 P HA 0.275 nan 4.420 nan 0.000 0.277 81 P C -2.634 174.480 177.300 -0.309 0.000 1.240 81 P CA -1.609 61.329 63.100 -0.270 0.000 0.798 81 P CB 0.213 31.807 31.700 -0.176 0.000 0.979 82 P HA 0.171 nan 4.420 nan 0.000 0.272 82 P C 0.035 177.257 177.300 -0.131 0.000 1.230 82 P CA 0.030 63.031 63.100 -0.165 0.000 0.788 82 P CB 0.693 32.328 31.700 -0.107 0.000 0.949 83 M N 0.830 120.367 119.600 -0.105 0.000 2.247 83 M HA 0.296 4.776 4.480 -0.000 0.000 0.326 83 M C 0.255 176.619 176.300 0.107 0.000 1.134 83 M CA -0.315 54.983 55.300 -0.004 0.000 1.136 83 M CB 0.326 32.936 32.600 0.017 0.000 1.454 83 M HN 0.209 nan 8.290 nan 0.000 0.467 84 L N 0.173 121.459 121.223 0.105 0.000 2.333 84 L HA 0.425 4.765 4.340 -0.000 0.000 0.269 84 L C 0.106 176.869 176.870 -0.178 0.000 1.010 84 L CA -1.014 53.836 54.840 0.016 0.000 0.818 84 L CB 1.909 43.927 42.059 -0.067 0.000 1.306 84 L HN 0.618 nan 8.230 nan 0.000 0.430 85 T N 1.540 115.779 114.554 -0.525 0.000 2.849 85 T HA 0.171 4.521 4.350 -0.000 0.000 0.289 85 T C 1.022 175.191 174.700 -0.885 0.000 1.010 85 T CA 1.427 62.902 62.100 -1.042 0.000 1.161 85 T CB 0.327 68.716 68.868 -0.799 0.000 0.989 85 T HN 1.057 nan 8.240 nan 0.000 0.523 86 G N 2.397 110.796 108.800 -0.668 0.000 2.176 86 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.253 86 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.253 86 G C 0.429 175.280 174.900 -0.082 0.000 0.979 86 G CA -0.133 44.771 45.100 -0.327 0.000 0.641 86 G HN 1.132 nan 8.290 nan 0.000 0.530 87 G N -0.480 108.272 108.800 -0.080 0.000 2.504 87 G HA2 0.565 4.525 3.960 -0.000 0.000 0.288 87 G HA3 0.565 4.525 3.960 -0.000 0.000 0.288 87 G C -0.273 174.678 174.900 0.085 0.000 1.182 87 G CA 0.152 45.271 45.100 0.032 0.000 0.894 87 G HN 0.564 nan 8.290 nan 0.000 0.521 88 K N 0.014 120.467 120.400 0.088 0.000 2.463 88 K HA 0.554 4.873 4.320 -0.000 0.000 0.255 88 K C -0.724 175.931 176.600 0.092 0.000 0.942 88 K CA -0.785 55.561 56.287 0.098 0.000 0.814 88 K CB 1.574 34.133 32.500 0.099 0.000 1.122 88 K HN 0.525 nan 8.250 nan 0.000 0.425 89 R N 1.880 122.432 120.500 0.086 0.000 2.673 89 R HA 0.394 4.734 4.340 -0.000 0.000 0.281 89 R C -1.397 174.963 176.300 0.100 0.000 0.991 89 R CA -0.404 55.754 56.100 0.097 0.000 0.896 89 R CB 2.199 32.548 30.300 0.083 0.000 1.201 89 R HN 0.559 nan 8.270 nan 0.000 0.457 90 T N 4.497 119.128 114.554 0.128 0.000 2.794 90 T HA 0.470 4.819 4.350 -0.000 0.000 0.280 90 T C -0.530 174.269 174.700 0.166 0.000 0.987 90 T CA -0.523 61.662 62.100 0.142 0.000 0.993 90 T CB 0.744 69.692 68.868 0.133 0.000 0.939 90 T HN 0.284 nan 8.240 nan 0.000 0.449 91 L N 2.661 123.993 121.223 0.182 0.000 2.346 91 L HA 0.632 4.972 4.340 -0.000 0.000 0.274 91 L C 0.246 177.253 176.870 0.229 0.000 1.007 91 L CA -0.978 53.978 54.840 0.193 0.000 0.818 91 L CB 2.019 44.154 42.059 0.125 0.000 1.284 91 L HN 0.391 nan 8.230 nan 0.000 0.424 92 R N 3.775 124.395 120.500 0.201 0.000 2.337 92 R HA 0.575 4.915 4.340 -0.000 0.000 0.319 92 R C -1.414 174.994 176.300 0.180 0.000 0.954 92 R CA -0.467 55.743 56.100 0.183 0.000 0.840 92 R CB 0.866 31.250 30.300 0.141 0.000 1.164 92 R HN 0.601 nan 8.270 nan 0.000 0.472 93 I N 7.199 127.895 120.570 0.211 0.000 2.330 93 I HA 0.351 4.521 4.170 -0.000 0.000 0.289 93 I C -1.937 174.257 176.117 0.129 0.000 1.001 93 I CA -2.518 58.888 61.300 0.177 0.000 1.193 93 I CB 1.856 39.998 38.000 0.236 0.000 1.345 93 I HN 0.383 nan 8.210 nan 0.000 0.461 94 P HA 0.097 nan 4.420 nan 0.000 0.269 94 P C -2.085 175.245 177.300 0.050 0.000 1.215 94 P CA -1.272 61.868 63.100 0.066 0.000 0.780 94 P CB 0.163 31.895 31.700 0.053 0.000 0.898 95 P HA -0.197 nan 4.420 nan 0.000 0.217 95 P C 0.988 178.290 177.300 0.005 0.000 1.148 95 P CA 1.783 64.900 63.100 0.029 0.000 0.828 95 P CB -0.084 31.638 31.700 0.036 0.000 0.783 96 E N -0.064 120.141 120.200 0.008 0.000 2.265 96 E HA -0.089 4.261 4.350 -0.000 0.000 0.196 96 E C 1.637 178.224 176.600 -0.023 0.000 0.996 96 E CA 0.752 57.150 56.400 -0.004 0.000 0.832 96 E CB -0.579 29.123 29.700 0.004 0.000 0.756 96 E HN 0.339 nan 8.360 nan 0.000 0.491 97 L N -0.651 120.558 121.223 -0.023 0.000 2.818 97 L HA 0.417 4.757 4.340 -0.000 0.000 0.243 97 L C 0.823 177.636 176.870 -0.096 0.000 1.185 97 L CA -0.332 54.484 54.840 -0.040 0.000 0.988 97 L CB 0.283 42.342 42.059 -0.001 0.000 1.292 97 L HN 0.123 nan 8.230 nan 0.000 0.519 98 A N -1.139 121.590 122.820 -0.151 0.000 2.677 98 A HA 0.325 4.645 4.320 -0.000 0.000 0.197 98 A C 0.277 177.524 177.584 -0.562 0.000 1.471 98 A CA -0.014 51.804 52.037 -0.366 0.000 1.527 98 A CB -0.116 18.778 19.000 -0.177 0.000 1.695 98 A HN 0.104 nan 8.150 nan 0.000 0.557 99 Y N 0.977 121.263 120.300 -0.025 0.000 2.485 99 Y HA 0.434 4.984 4.550 0.000 0.000 0.260 99 Y C 1.649 177.529 175.900 -0.033 0.000 1.173 99 Y CA 0.152 58.226 58.100 -0.045 0.000 1.252 99 Y CB -0.121 38.295 38.460 -0.074 0.000 1.123 99 Y HN 1.011 nan 8.280 nan 0.000 0.524 100 G N 0.668 109.501 108.800 0.055 0.000 2.569 100 G HA2 -0.328 3.631 3.960 -0.000 0.000 0.259 100 G HA3 -0.328 3.631 3.960 -0.000 0.000 0.259 100 G C 0.407 175.334 174.900 0.046 0.000 1.263 100 G CA 0.290 45.414 45.100 0.040 0.000 0.928 100 G HN 0.265 nan 8.290 nan 0.000 0.572 101 D N 1.389 121.807 120.400 0.030 0.000 2.378 101 D HA 0.057 4.697 4.640 -0.000 0.000 0.227 101 D C 1.531 177.841 176.300 0.018 0.000 1.012 101 D CA 0.766 54.779 54.000 0.022 0.000 0.905 101 D CB 0.044 40.852 40.800 0.014 0.000 0.895 101 D HN 0.399 nan 8.370 nan 0.000 0.532 102 R N 0.058 120.574 120.500 0.026 0.000 2.598 102 R HA 0.551 4.891 4.340 -0.000 0.000 0.279 102 R C 0.772 177.068 176.300 -0.006 0.000 0.984 102 R CA -0.627 55.478 56.100 0.008 0.000 0.999 102 R CB 1.335 31.640 30.300 0.008 0.000 1.114 102 R HN -0.092 nan 8.270 nan 0.000 0.493 103 G N 0.001 108.777 108.800 -0.040 0.000 2.599 103 G HA2 0.501 4.461 3.960 -0.000 0.000 0.264 103 G HA3 0.501 4.461 3.960 -0.000 0.000 0.264 103 G C -0.958 173.850 174.900 -0.153 0.000 1.200 103 G CA -0.268 44.783 45.100 -0.081 0.000 0.896 103 G HN 0.622 nan 8.290 nan 0.000 0.536 104 A N -1.753 120.915 122.820 -0.255 0.000 2.587 104 A HA 0.790 5.110 4.320 -0.000 0.000 0.293 104 A C 0.567 177.949 177.584 -0.336 0.000 1.087 104 A CA 0.295 52.082 52.037 -0.417 0.000 0.692 104 A CB 1.060 19.487 19.000 -0.955 0.000 1.291 104 A HN 2.584 nan 8.150 nan 0.000 0.407 105 G N -0.524 108.099 108.800 -0.294 0.000 2.295 105 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.287 105 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.287 105 G C 0.163 174.995 174.900 -0.113 0.000 1.055 105 G CA 0.246 45.240 45.100 -0.176 0.000 0.922 105 G HN 1.432 nan 8.290 nan 0.000 0.503 106 c N 0.364 118.900 118.600 -0.106 0.000 2.341 106 c HA 0.891 5.461 4.570 -0.000 0.000 0.338 106 c C 0.302 174.361 174.090 -0.051 0.000 1.257 106 c CA -1.081 55.205 56.329 -0.071 0.000 1.883 106 c CB 1.617 44.085 42.510 -0.070 0.000 2.334 106 c HN 0.447 nan 8.230 nan 0.000 0.524 107 K N 1.639 122.018 120.400 -0.035 0.000 2.889 107 K HA 0.403 4.723 4.320 -0.000 0.000 0.252 107 K C 0.127 176.716 176.600 -0.017 0.000 1.308 107 K CA 0.189 56.461 56.287 -0.025 0.000 0.952 107 K CB 0.758 33.245 32.500 -0.022 0.000 1.341 107 K HN 1.197 nan 8.250 nan 0.000 0.548 108 G N -0.701 108.089 108.800 -0.017 0.000 2.456 108 G HA2 0.105 4.065 3.960 -0.000 0.000 0.208 108 G HA3 0.105 4.065 3.960 -0.000 0.000 0.208 108 G C 0.594 175.486 174.900 -0.013 0.000 1.004 108 G CA 0.209 45.301 45.100 -0.012 0.000 0.791 108 G HN 0.900 nan 8.290 nan 0.000 0.537 109 G N -1.198 107.592 108.800 -0.016 0.000 2.175 109 G HA2 0.119 4.079 3.960 -0.000 0.000 0.244 109 G HA3 0.119 4.079 3.960 -0.000 0.000 0.244 109 G C 0.215 175.105 174.900 -0.017 0.000 0.982 109 G CA 1.015 46.106 45.100 -0.016 0.000 0.641 109 G HN 1.900 nan 8.290 nan 0.000 0.527 110 S N -1.131 114.557 115.700 -0.020 0.000 2.536 110 S HA 0.689 5.159 4.470 -0.000 0.000 0.287 110 S C -0.082 174.500 174.600 -0.030 0.000 1.101 110 S CA -0.012 58.176 58.200 -0.020 0.000 0.950 110 S CB 1.325 64.518 63.200 -0.012 0.000 1.056 110 S HN 0.810 nan 8.310 nan 0.000 0.481 111 c N 4.523 123.101 118.600 -0.037 0.000 2.435 111 c HA 0.502 5.072 4.570 -0.000 0.000 0.333 111 c C 1.830 175.889 174.090 -0.052 0.000 1.202 111 c CA -0.736 55.558 56.329 -0.059 0.000 1.830 111 c CB 0.489 42.951 42.510 -0.080 0.000 2.326 111 c HN 0.997 nan 8.230 nan 0.000 0.507 112 L N 1.459 122.644 121.223 -0.063 0.000 2.217 112 L HA 0.139 4.479 4.340 -0.000 0.000 0.211 112 L C 0.228 177.052 176.870 -0.077 0.000 1.107 112 L CA 1.398 56.223 54.840 -0.025 0.000 0.783 112 L CB -0.075 41.994 42.059 0.016 0.000 0.919 112 L HN 0.600 nan 8.230 nan 0.000 0.442 113 I N 0.198 120.661 120.570 -0.178 0.000 2.420 113 I HA 0.285 4.455 4.170 -0.000 0.000 0.282 113 I C -2.364 173.672 176.117 -0.135 0.000 1.019 113 I CA -2.060 59.104 61.300 -0.226 0.000 1.130 113 I CB 1.634 39.386 38.000 -0.414 0.000 1.262 113 I HN -0.250 nan 8.210 nan 0.000 0.454 114 P HA 0.197 nan 4.420 nan 0.000 0.272 114 P C -2.483 174.796 177.300 -0.034 0.000 1.230 114 P CA -1.165 61.908 63.100 -0.044 0.000 0.788 114 P CB -0.153 31.535 31.700 -0.020 0.000 0.949 115 P HA 0.020 nan 4.420 nan 0.000 0.268 115 P C -0.090 177.215 177.300 0.008 0.000 1.208 115 P CA 0.899 63.996 63.100 -0.005 0.000 0.777 115 P CB -0.071 31.626 31.700 -0.005 0.000 0.875 116 A N 0.840 123.672 122.820 0.021 0.000 2.822 116 A HA -0.179 4.141 4.320 -0.000 0.000 0.287 116 A C 0.454 178.055 177.584 0.029 0.000 1.479 116 A CA 0.840 52.892 52.037 0.025 0.000 0.779 116 A CB -2.473 16.539 19.000 0.019 0.000 1.022 116 A HN 0.384 nan 8.150 nan 0.000 0.532 117 S N -0.814 114.906 115.700 0.033 0.000 2.508 117 S HA 0.526 4.996 4.470 -0.000 0.000 0.284 117 S C 0.501 175.136 174.600 0.058 0.000 1.192 117 S CA -0.299 57.922 58.200 0.035 0.000 1.070 117 S CB 1.668 64.874 63.200 0.010 0.000 1.004 117 S HN 0.754 nan 8.310 nan 0.000 0.493 118 V N 4.640 124.594 119.914 0.067 0.000 2.583 118 V HA 0.311 4.431 4.120 -0.000 0.000 0.287 118 V C -0.049 176.121 176.094 0.126 0.000 1.051 118 V CA -0.256 62.100 62.300 0.092 0.000 1.010 118 V CB 0.636 32.510 31.823 0.084 0.000 0.988 118 V HN 0.655 nan 8.190 nan 0.000 0.478 119 L N 5.817 127.149 121.223 0.182 0.000 2.334 119 L HA 0.606 4.946 4.340 -0.000 0.000 0.276 119 L C -0.674 176.347 176.870 0.252 0.000 1.014 119 L CA -0.559 54.430 54.840 0.249 0.000 0.815 119 L CB 1.744 44.035 42.059 0.387 0.000 1.268 119 L HN 0.397 nan 8.230 nan 0.000 0.428 120 L N 2.982 124.286 121.223 0.135 0.000 2.313 120 L HA 0.541 4.881 4.340 -0.000 0.000 0.283 120 L C -1.111 175.750 176.870 -0.014 0.000 1.013 120 L CA -0.218 54.692 54.840 0.118 0.000 0.816 120 L CB 1.529 43.631 42.059 0.072 0.000 1.236 120 L HN 0.372 nan 8.230 nan 0.000 0.419 121 F N 1.054 121.110 119.950 0.176 0.000 2.551 121 F HA 0.355 4.882 4.527 0.000 0.000 0.316 121 F C 0.060 175.924 175.800 0.107 0.000 1.089 121 F CA -0.696 57.409 58.000 0.176 0.000 0.915 121 F CB 2.096 41.227 39.000 0.218 0.000 1.186 121 F HN 0.327 nan 8.300 nan 0.000 0.456 122 D N 3.878 124.474 120.400 0.326 0.000 2.349 122 D HA 0.435 5.075 4.640 -0.000 0.000 0.232 122 D C -0.792 175.654 176.300 0.243 0.000 1.071 122 D CA -0.048 54.084 54.000 0.220 0.000 0.832 122 D CB 1.062 41.968 40.800 0.177 0.000 1.086 122 D HN 0.368 nan 8.370 nan 0.000 0.504 123 I N 2.832 123.471 120.570 0.116 0.000 2.378 123 I HA 0.215 4.385 4.170 -0.000 0.000 0.291 123 I C 0.157 176.329 176.117 0.091 0.000 0.992 123 I CA -0.639 60.677 61.300 0.025 0.000 1.154 123 I CB 1.703 39.523 38.000 -0.300 0.000 1.315 123 I HN 0.113 nan 8.210 nan 0.000 0.448 124 E N 6.183 126.488 120.200 0.174 0.000 2.101 124 E HA 0.157 4.507 4.350 -0.000 0.000 0.260 124 E C -1.102 175.643 176.600 0.242 0.000 0.897 124 E CA -0.502 56.021 56.400 0.204 0.000 0.744 124 E CB 1.388 31.239 29.700 0.252 0.000 1.140 124 E HN 0.518 nan 8.360 nan 0.000 0.419 125 Y N 5.906 126.225 120.300 0.033 0.000 2.585 125 Y HA 0.018 4.568 4.550 -0.000 0.000 0.354 125 Y C 0.708 176.618 175.900 0.016 0.000 1.024 125 Y CA -0.841 57.263 58.100 0.006 0.000 1.321 125 Y CB 0.332 38.760 38.460 -0.053 0.000 1.151 125 Y HN 0.559 nan 8.280 nan 0.000 0.525 126 I N 4.858 125.542 120.570 0.191 0.000 2.193 126 I HA 0.008 4.178 4.170 -0.000 0.000 0.240 126 I C 1.424 177.442 176.117 -0.164 0.000 1.084 126 I CA 1.813 63.136 61.300 0.039 0.000 1.365 126 I CB -1.291 36.781 38.000 0.119 0.000 1.064 126 I HN 0.829 nan 8.210 nan 0.000 0.410 127 G N 0.151 108.870 108.800 -0.134 0.000 2.350 127 G HA2 0.045 4.005 3.960 -0.000 0.000 0.276 127 G HA3 0.045 4.005 3.960 -0.000 0.000 0.276 127 G C -0.983 173.940 174.900 0.039 0.000 1.313 127 G CA -0.900 44.070 45.100 -0.217 0.000 0.903 127 G HN 0.047 nan 8.290 nan 0.000 0.490 128 K N 0.351 120.753 120.400 0.004 0.000 2.355 128 K HA 0.565 4.885 4.320 -0.000 0.000 0.270 128 K C 0.746 177.355 176.600 0.015 0.000 1.003 128 K CA 0.349 56.649 56.287 0.021 0.000 0.957 128 K CB 1.265 33.766 32.500 0.001 0.000 0.939 128 K HN 0.834 nan 8.250 nan 0.000 0.482 129 A N 0.000 122.823 122.820 0.006 0.000 2.254 129 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 129 A CA 0.000 52.043 52.037 0.010 0.000 0.836 129 A CB 0.000 19.002 19.000 0.004 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486