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 3fvw_1_A DATA FIRST_RESID 3 DATA SEQUENCE KRILFIVGSF SEGSFNRQLA KKAETIIGDR AQVSYLSYDR VPFFNQDLET DATA SEQUENCE SVHPEVAHAR EEVQEADAIW IFSPVYNYAI PGPVKNLLDW LSRSLDLSDP DATA SEQUENCE TGPSVLQDKI VTVSSVANGA XXXEVFEDYR SLLPFIRXHL VDQLTGVPIN DATA SEQUENCE SEAWSTGILK VSAEKLAELS AQADALLSAI EN 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.594 176.600 -0.010 0.000 0.988 3 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 3 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 4 R N 1.213 121.708 120.500 -0.008 0.000 2.533 4 R HA 0.538 4.878 4.340 -0.001 0.000 0.288 4 R C -1.097 175.201 176.300 -0.002 0.000 1.039 4 R CA -0.542 55.550 56.100 -0.013 0.000 0.909 4 R CB 1.499 31.794 30.300 -0.008 0.000 1.195 4 R HN 0.430 nan 8.270 nan 0.000 0.438 5 I N 3.777 124.337 120.570 -0.017 0.000 2.466 5 I HA 0.294 4.463 4.170 -0.001 0.000 0.289 5 I C -1.031 175.091 176.117 0.008 0.000 1.026 5 I CA -1.114 60.205 61.300 0.032 0.000 1.078 5 I CB 2.063 40.114 38.000 0.084 0.000 1.249 5 I HN 0.314 nan 8.210 nan 0.000 0.429 6 L N 6.720 128.004 121.223 0.101 0.000 2.289 6 L HA 0.538 4.878 4.340 -0.001 0.000 0.285 6 L C -1.153 175.915 176.870 0.330 0.000 1.049 6 L CA 0.159 55.069 54.840 0.117 0.000 0.804 6 L CB 0.673 42.784 42.059 0.086 0.000 1.195 6 L HN 0.225 nan 8.230 nan 0.000 0.428 7 F N 5.712 125.629 119.950 -0.055 0.000 2.421 7 F HA 0.549 5.075 4.527 -0.001 0.000 0.337 7 F C 0.096 175.963 175.800 0.112 0.000 1.105 7 F CA -1.011 56.984 58.000 -0.009 0.000 1.049 7 F CB 1.337 40.064 39.000 -0.455 0.000 1.139 7 F HN 0.248 nan 8.300 nan 0.000 0.479 8 I N 4.087 124.840 120.570 0.305 0.000 2.478 8 I HA 0.330 4.499 4.170 -0.001 0.000 0.287 8 I C -1.131 175.167 176.117 0.301 0.000 1.042 8 I CA -0.832 60.631 61.300 0.271 0.000 1.067 8 I CB 1.981 40.041 38.000 0.100 0.000 1.233 8 I HN 0.062 nan 8.210 nan 0.000 0.431 9 V N 4.838 124.982 119.914 0.384 0.000 2.370 9 V HA 0.300 4.419 4.120 -0.001 0.000 0.279 9 V C 1.146 177.383 176.094 0.238 0.000 1.029 9 V CA -0.448 62.029 62.300 0.295 0.000 0.870 9 V CB 1.440 33.416 31.823 0.255 0.000 0.984 9 V HN 0.964 nan 8.190 nan 0.000 0.451 10 G N 2.945 111.842 108.800 0.161 0.000 3.352 10 G HA2 0.243 4.202 3.960 -0.001 0.000 0.236 10 G HA3 0.243 4.202 3.960 -0.001 0.000 0.236 10 G C 0.348 175.233 174.900 -0.026 0.000 1.324 10 G CA 0.455 45.618 45.100 0.105 0.000 1.404 10 G HN 0.634 nan 8.290 nan 0.000 0.542 11 S N -1.505 114.116 115.700 -0.132 0.000 2.537 11 S HA 0.578 5.047 4.470 -0.001 0.000 0.270 11 S C -0.464 173.959 174.600 -0.295 0.000 1.142 11 S CA -0.607 57.475 58.200 -0.196 0.000 0.870 11 S CB 0.853 64.042 63.200 -0.018 0.000 1.112 11 S HN 0.019 nan 8.310 nan 0.000 0.466 12 F N 1.864 121.825 119.950 0.019 0.000 2.704 12 F HA 0.302 4.828 4.527 -0.001 0.000 0.304 12 F C 1.552 177.335 175.800 -0.030 0.000 1.094 12 F CA -0.134 57.842 58.000 -0.039 0.000 1.275 12 F CB -0.015 38.943 39.000 -0.070 0.000 1.073 12 F HN 0.539 nan 8.300 nan 0.000 0.586 13 S N 0.018 115.786 115.700 0.113 0.000 2.592 13 S HA 0.071 4.541 4.470 -0.001 0.000 0.271 13 S C 1.298 175.904 174.600 0.010 0.000 1.326 13 S CA -0.428 57.800 58.200 0.047 0.000 1.024 13 S CB 1.425 64.629 63.200 0.006 0.000 0.921 13 S HN 0.222 nan 8.310 nan 0.000 0.527 14 E N 2.308 122.500 120.200 -0.013 0.000 2.158 14 E HA -0.002 4.347 4.350 -0.001 0.000 0.191 14 E C 1.573 178.133 176.600 -0.066 0.000 0.982 14 E CA 1.039 57.418 56.400 -0.037 0.000 0.823 14 E CB -0.550 29.129 29.700 -0.035 0.000 0.766 14 E HN 0.924 nan 8.360 nan 0.000 0.468 15 G N 0.813 109.560 108.800 -0.089 0.000 3.284 15 G HA2 -0.035 3.924 3.960 -0.001 0.000 0.236 15 G HA3 -0.035 3.924 3.960 -0.001 0.000 0.236 15 G C 0.449 175.218 174.900 -0.219 0.000 1.158 15 G CA 0.164 45.182 45.100 -0.137 0.000 0.774 15 G HN 0.143 nan 8.290 nan 0.000 0.545 16 S N -0.170 115.432 115.700 -0.163 0.000 2.573 16 S HA -0.001 4.468 4.470 -0.001 0.000 0.297 16 S C 1.198 175.719 174.600 -0.131 0.000 1.280 16 S CA -0.373 57.726 58.200 -0.169 0.000 1.061 16 S CB 0.054 63.221 63.200 -0.054 0.000 0.812 16 S HN 0.163 nan 8.310 nan 0.000 0.500 17 F N 3.610 123.535 119.950 -0.041 0.000 2.365 17 F HA 0.007 4.533 4.527 -0.001 0.000 0.300 17 F C 2.314 178.075 175.800 -0.065 0.000 1.090 17 F CA 0.737 58.691 58.000 -0.076 0.000 1.408 17 F CB -0.567 38.370 39.000 -0.104 0.000 1.060 17 F HN 0.615 nan 8.300 nan 0.000 0.534 18 N N -0.191 118.583 118.700 0.123 0.000 2.376 18 N HA -0.086 4.653 4.740 -0.001 0.000 0.177 18 N C 2.101 177.602 175.510 -0.016 0.000 1.024 18 N CA 0.344 53.439 53.050 0.075 0.000 0.893 18 N CB -0.121 38.422 38.487 0.094 0.000 0.980 18 N HN 0.300 nan 8.380 nan 0.000 0.439 19 R N 1.387 121.873 120.500 -0.022 0.000 2.119 19 R HA 0.017 4.356 4.340 -0.001 0.000 0.222 19 R C 1.776 178.011 176.300 -0.109 0.000 1.088 19 R CA 0.881 56.943 56.100 -0.064 0.000 0.984 19 R CB 0.182 30.450 30.300 -0.053 0.000 0.884 19 R HN 0.254 nan 8.270 nan 0.000 0.447 20 Q N 0.220 119.983 119.800 -0.062 0.000 2.119 20 Q HA -0.151 4.188 4.340 -0.001 0.000 0.201 20 Q C 2.070 178.008 176.000 -0.103 0.000 0.972 20 Q CA 1.106 56.878 55.803 -0.051 0.000 0.847 20 Q CB -0.033 28.723 28.738 0.031 0.000 0.903 20 Q HN 0.241 nan 8.270 nan 0.000 0.433 21 L N 0.536 121.683 121.223 -0.127 0.000 2.093 21 L HA -0.041 4.298 4.340 -0.001 0.000 0.208 21 L C 2.112 178.686 176.870 -0.494 0.000 1.085 21 L CA 1.669 56.396 54.840 -0.188 0.000 0.755 21 L CB -0.489 41.527 42.059 -0.071 0.000 0.904 21 L HN 0.089 nan 8.230 nan 0.000 0.435 22 A N -0.982 121.374 122.820 -0.773 0.000 1.969 22 A HA -0.185 4.135 4.320 -0.001 0.000 0.218 22 A C 2.285 179.647 177.584 -0.369 0.000 1.169 22 A CA 1.620 52.864 52.037 -1.322 0.000 0.635 22 A CB -0.404 17.998 19.000 -0.996 0.000 0.810 22 A HN 0.379 nan 8.150 nan 0.000 0.445 23 K N 0.174 120.481 120.400 -0.154 0.000 2.103 23 K HA -0.012 4.307 4.320 -0.001 0.000 0.204 23 K C 1.932 178.514 176.600 -0.031 0.000 1.052 23 K CA 1.475 57.759 56.287 -0.006 0.000 0.945 23 K CB -0.104 32.374 32.500 -0.038 0.000 0.722 23 K HN 0.494 nan 8.250 nan 0.000 0.443 24 K N -0.295 120.050 120.400 -0.091 0.000 2.097 24 K HA -0.059 4.261 4.320 -0.001 0.000 0.205 24 K C 2.093 178.668 176.600 -0.043 0.000 1.050 24 K CA 1.236 57.489 56.287 -0.057 0.000 0.938 24 K CB -0.138 32.325 32.500 -0.061 0.000 0.718 24 K HN 0.128 nan 8.250 nan 0.000 0.442 25 A N 1.720 124.465 122.820 -0.126 0.000 1.873 25 A HA -0.236 4.084 4.320 -0.001 0.000 0.215 25 A C 2.105 179.758 177.584 0.116 0.000 1.186 25 A CA 1.687 53.679 52.037 -0.074 0.000 0.616 25 A CB -0.524 18.215 19.000 -0.435 0.000 0.823 25 A HN 0.434 nan 8.150 nan 0.000 0.442 26 E N -0.814 119.486 120.200 0.168 0.000 2.171 26 E HA -0.199 4.150 4.350 -0.001 0.000 0.197 26 E C 1.775 178.385 176.600 0.018 0.000 0.997 26 E CA 1.714 58.133 56.400 0.032 0.000 0.810 26 E CB -0.168 29.536 29.700 0.006 0.000 0.738 26 E HN 0.528 nan 8.360 nan 0.000 0.467 27 T N 1.284 115.858 114.554 0.033 0.000 2.896 27 T HA -0.035 4.314 4.350 -0.001 0.000 0.263 27 T C 1.842 176.565 174.700 0.038 0.000 1.050 27 T CA 1.073 63.188 62.100 0.025 0.000 1.140 27 T CB -0.219 68.659 68.868 0.016 0.000 0.877 27 T HN 0.431 nan 8.240 nan 0.000 0.457 28 I N 0.663 121.268 120.570 0.058 0.000 2.916 28 I HA 0.040 4.210 4.170 -0.001 0.000 0.267 28 I C 2.066 178.236 176.117 0.088 0.000 1.263 28 I CA 1.148 62.492 61.300 0.073 0.000 1.471 28 I CB -0.693 37.363 38.000 0.094 0.000 1.089 28 I HN 0.278 nan 8.210 nan 0.000 0.468 29 I N -1.042 119.585 120.570 0.095 0.000 3.526 29 I HA 0.469 4.638 4.170 -0.001 0.000 0.294 29 I C 1.742 177.887 176.117 0.046 0.000 1.229 29 I CA 0.596 61.951 61.300 0.091 0.000 1.408 29 I CB -0.275 37.799 38.000 0.123 0.000 1.127 29 I HN 0.258 nan 8.210 nan 0.000 0.439 30 G N 3.298 112.116 108.800 0.029 0.000 2.698 30 G HA2 -0.496 3.464 3.960 -0.001 0.000 0.337 30 G HA3 -0.496 3.464 3.960 -0.001 0.000 0.337 30 G C 0.509 175.409 174.900 0.001 0.000 1.196 30 G CA 1.221 46.328 45.100 0.012 0.000 0.965 30 G HN 0.730 nan 8.290 nan 0.000 0.550 31 D N 0.210 120.613 120.400 0.005 0.000 2.369 31 D HA 0.210 4.849 4.640 -0.001 0.000 0.211 31 D C 2.015 178.317 176.300 0.003 0.000 1.077 31 D CA 0.384 54.384 54.000 0.000 0.000 0.842 31 D CB -0.185 40.615 40.800 0.001 0.000 0.947 31 D HN 0.580 nan 8.370 nan 0.000 0.509 32 R N 0.256 120.763 120.500 0.013 0.000 2.249 32 R HA 0.222 4.561 4.340 -0.001 0.000 0.230 32 R C 0.271 176.578 176.300 0.012 0.000 1.121 32 R CA 1.143 57.253 56.100 0.016 0.000 0.997 32 R CB -0.029 30.289 30.300 0.030 0.000 0.867 32 R HN 0.268 nan 8.270 nan 0.000 0.465 33 A N 0.213 123.036 122.820 0.004 0.000 2.604 33 A HA 0.181 4.500 4.320 -0.001 0.000 0.295 33 A C -1.512 176.050 177.584 -0.036 0.000 1.067 33 A CA -0.717 51.316 52.037 -0.007 0.000 0.683 33 A CB 1.395 20.401 19.000 0.010 0.000 1.281 33 A HN 0.107 nan 8.150 nan 0.000 0.407 34 Q N 1.965 121.739 119.800 -0.042 0.000 2.389 34 Q HA 0.486 4.826 4.340 -0.001 0.000 0.244 34 Q C -1.020 174.911 176.000 -0.114 0.000 1.056 34 Q CA -0.212 55.555 55.803 -0.061 0.000 0.908 34 Q CB 0.400 29.116 28.738 -0.036 0.000 1.273 34 Q HN 0.577 nan 8.270 nan 0.000 0.471 35 V N 3.235 123.032 119.914 -0.195 0.000 2.732 35 V HA 0.413 4.532 4.120 -0.001 0.000 0.297 35 V C 0.152 176.072 176.094 -0.290 0.000 1.060 35 V CA -0.053 62.013 62.300 -0.390 0.000 1.038 35 V CB 1.415 32.824 31.823 -0.689 0.000 1.003 35 V HN 0.871 nan 8.190 nan 0.000 0.481 36 S N 3.736 119.236 115.700 -0.334 0.000 2.550 36 S HA 0.695 5.164 4.470 -0.001 0.000 0.270 36 S C -1.570 172.937 174.600 -0.155 0.000 1.145 36 S CA -0.728 57.403 58.200 -0.116 0.000 0.852 36 S CB 1.434 64.628 63.200 -0.010 0.000 1.119 36 S HN 0.410 nan 8.310 nan 0.000 0.465 37 Y N 1.567 121.925 120.300 0.097 0.000 2.387 37 Y HA 0.553 5.103 4.550 -0.001 0.000 0.336 37 Y C 0.201 176.226 175.900 0.208 0.000 1.067 37 Y CA -1.031 57.186 58.100 0.195 0.000 1.114 37 Y CB 1.409 39.977 38.460 0.179 0.000 1.208 37 Y HN 0.624 nan 8.280 nan 0.000 0.458 38 L N 3.937 125.391 121.223 0.386 0.000 2.292 38 L HA 0.430 4.770 4.340 -0.001 0.000 0.284 38 L C -0.241 176.926 176.870 0.494 0.000 1.065 38 L CA -0.160 54.892 54.840 0.353 0.000 0.806 38 L CB 0.999 43.202 42.059 0.239 0.000 1.175 38 L HN 0.783 nan 8.230 nan 0.000 0.431 39 S N 4.804 120.788 115.700 0.472 0.000 2.429 39 S HA 0.434 4.904 4.470 -0.001 0.000 0.302 39 S C -0.403 174.492 174.600 0.492 0.000 1.115 39 S CA -0.559 57.889 58.200 0.413 0.000 1.095 39 S CB 0.754 64.103 63.200 0.249 0.000 0.987 39 S HN 0.659 nan 8.310 nan 0.000 0.474 40 Y N 0.587 121.051 120.300 0.273 0.000 2.750 40 Y HA 0.411 4.961 4.550 -0.001 0.000 0.247 40 Y C 0.412 176.395 175.900 0.139 0.000 1.098 40 Y CA -0.968 57.273 58.100 0.236 0.000 1.120 40 Y CB -0.371 38.255 38.460 0.278 0.000 1.210 40 Y HN 0.463 nan 8.280 nan 0.000 0.601 41 D N 1.811 121.984 120.400 -0.378 0.000 2.149 41 D HA -0.184 4.455 4.640 -0.001 0.000 0.194 41 D C 0.222 176.200 176.300 -0.536 0.000 1.001 41 D CA 1.455 54.863 54.000 -0.987 0.000 0.849 41 D CB 0.111 40.503 40.800 -0.681 0.000 0.939 41 D HN 0.433 nan 8.370 nan 0.000 0.449 42 R N 0.197 120.574 120.500 -0.205 0.000 2.320 42 R HA 0.495 4.835 4.340 -0.001 0.000 0.319 42 R C -1.093 175.221 176.300 0.023 0.000 0.969 42 R CA -0.261 55.792 56.100 -0.077 0.000 0.857 42 R CB 2.150 32.407 30.300 -0.073 0.000 1.160 42 R HN -0.162 nan 8.270 nan 0.000 0.491 43 V N 4.695 124.657 119.914 0.080 0.000 2.709 43 V HA 0.457 4.576 4.120 -0.001 0.000 0.308 43 V C -1.951 174.207 176.094 0.106 0.000 1.062 43 V CA -1.881 60.465 62.300 0.078 0.000 0.901 43 V CB 2.412 34.332 31.823 0.161 0.000 1.003 43 V HN 0.689 nan 8.190 nan 0.000 0.425 44 P HA 0.103 nan 4.420 nan 0.000 0.269 44 P C -0.568 176.962 177.300 0.382 0.000 1.215 44 P CA -0.191 63.005 63.100 0.161 0.000 0.780 44 P CB 0.546 32.261 31.700 0.025 0.000 0.898 45 F N 2.967 123.076 119.950 0.265 0.000 2.543 45 F HA 0.162 4.689 4.527 -0.001 0.000 0.375 45 F C 0.399 176.428 175.800 0.382 0.000 1.075 45 F CA -0.376 57.799 58.000 0.292 0.000 1.225 45 F CB -0.030 39.071 39.000 0.168 0.000 1.099 45 F HN 0.189 nan 8.300 nan 0.000 0.561 46 F N 8.115 127.983 119.950 -0.136 0.000 2.506 46 F HA 0.235 4.761 4.527 -0.001 0.000 0.351 46 F C -0.192 175.495 175.800 -0.189 0.000 1.136 46 F CA -0.125 57.681 58.000 -0.323 0.000 1.298 46 F CB 0.306 38.742 39.000 -0.940 0.000 1.145 46 F HN 0.632 nan 8.300 nan 0.000 0.593 47 N N 4.338 122.088 118.700 -1.583 0.000 2.827 47 N HA 0.007 4.746 4.740 -0.001 0.000 0.248 47 N C -0.426 174.444 175.510 -1.067 0.000 1.074 47 N CA -0.455 52.000 53.050 -0.991 0.000 1.042 47 N CB 1.412 39.775 38.487 -0.207 0.000 1.684 47 N HN 0.666 nan 8.380 nan 0.000 0.542 48 Q N 1.058 120.435 119.800 -0.705 0.000 2.112 48 Q HA -0.088 4.252 4.340 -0.001 0.000 0.206 48 Q C 0.485 176.389 176.000 -0.161 0.000 0.987 48 Q CA 2.085 57.685 55.803 -0.337 0.000 0.858 48 Q CB -0.036 28.636 28.738 -0.109 0.000 0.905 48 Q HN 0.599 nan 8.270 nan 0.000 0.420 49 D N -0.505 119.827 120.400 -0.113 0.000 2.384 49 D HA -0.082 4.558 4.640 -0.001 0.000 0.222 49 D C 0.966 177.284 176.300 0.031 0.000 0.976 49 D CA 0.755 54.741 54.000 -0.023 0.000 0.915 49 D CB 0.127 40.922 40.800 -0.010 0.000 0.896 49 D HN 0.299 nan 8.370 nan 0.000 0.523 50 L N -0.153 121.091 121.223 0.034 0.000 2.616 50 L HA 0.143 4.483 4.340 -0.001 0.000 0.229 50 L C 1.826 178.904 176.870 0.347 0.000 1.110 50 L CA 0.042 55.011 54.840 0.216 0.000 0.884 50 L CB 0.185 42.412 42.059 0.280 0.000 1.115 50 L HN -0.139 nan 8.230 nan 0.000 0.481 51 E N 0.355 120.682 120.200 0.212 0.000 2.267 51 E HA -0.189 4.161 4.350 -0.001 0.000 0.197 51 E C 1.816 178.571 176.600 0.258 0.000 0.998 51 E CA 1.757 58.333 56.400 0.293 0.000 0.830 51 E CB -0.002 29.804 29.700 0.176 0.000 0.751 51 E HN 0.518 nan 8.360 nan 0.000 0.491 52 T N -1.965 112.699 114.554 0.183 0.000 3.113 52 T HA 0.075 4.425 4.350 -0.001 0.000 0.256 52 T C 0.899 175.673 174.700 0.124 0.000 1.131 52 T CA -0.194 61.985 62.100 0.133 0.000 1.074 52 T CB 0.291 69.211 68.868 0.087 0.000 0.944 52 T HN -0.173 nan 8.240 nan 0.000 0.516 53 S N 0.965 116.770 115.700 0.175 0.000 2.617 53 S HA 0.608 5.077 4.470 -0.001 0.000 0.283 53 S C -0.247 174.351 174.600 -0.003 0.000 1.189 53 S CA -0.824 57.404 58.200 0.048 0.000 1.036 53 S CB 1.838 65.027 63.200 -0.020 0.000 1.014 53 S HN 0.207 nan 8.310 nan 0.000 0.522 54 V N 3.011 122.828 119.914 -0.161 0.000 2.432 54 V HA 0.289 4.408 4.120 -0.001 0.000 0.275 54 V C -0.861 175.017 176.094 -0.359 0.000 1.043 54 V CA -0.436 61.790 62.300 -0.124 0.000 0.925 54 V CB 0.310 32.097 31.823 -0.061 0.000 0.985 54 V HN 0.808 nan 8.190 nan 0.000 0.466 55 H N 5.707 124.725 119.070 -0.086 0.000 2.762 55 H HA 0.332 4.887 4.556 -0.001 0.000 0.310 55 H C -2.021 173.242 175.328 -0.109 0.000 1.004 55 H CA -1.924 54.042 56.048 -0.136 0.000 1.267 55 H CB 1.372 30.955 29.762 -0.299 0.000 1.437 55 H HN 0.342 nan 8.280 nan 0.000 0.498 56 P HA -0.293 nan 4.420 nan 0.000 0.217 56 P C 1.554 178.882 177.300 0.047 0.000 1.162 56 P CA 1.617 64.727 63.100 0.017 0.000 0.901 56 P CB 0.456 32.153 31.700 -0.005 0.000 0.793 57 E N -0.494 119.724 120.200 0.030 0.000 2.209 57 E HA -0.117 4.233 4.350 -0.001 0.000 0.196 57 E C 1.872 178.516 176.600 0.073 0.000 0.993 57 E CA 1.318 57.758 56.400 0.066 0.000 0.819 57 E CB -1.331 28.388 29.700 0.033 0.000 0.745 57 E HN 0.159 nan 8.360 nan 0.000 0.477 58 V N 1.681 121.567 119.914 -0.047 0.000 2.446 58 V HA -0.042 4.077 4.120 -0.001 0.000 0.244 58 V C 2.636 178.732 176.094 0.003 0.000 1.039 58 V CA 1.367 63.598 62.300 -0.115 0.000 1.045 58 V CB -0.591 30.998 31.823 -0.390 0.000 0.681 58 V HN 0.383 nan 8.190 nan 0.000 0.459 59 A N 0.029 122.870 122.820 0.036 0.000 1.933 59 A HA -0.299 4.020 4.320 -0.001 0.000 0.218 59 A C 2.093 179.728 177.584 0.086 0.000 1.175 59 A CA 2.366 54.440 52.037 0.061 0.000 0.628 59 A CB -0.803 18.233 19.000 0.060 0.000 0.814 59 A HN 0.761 nan 8.150 nan 0.000 0.444 60 H N 0.342 119.424 119.070 0.020 0.000 2.253 60 H HA -0.039 4.517 4.556 -0.001 0.000 0.296 60 H C 2.153 177.510 175.328 0.048 0.000 1.074 60 H CA 2.446 58.515 56.048 0.035 0.000 1.263 60 H CB -0.583 29.203 29.762 0.039 0.000 1.363 60 H HN 0.339 nan 8.280 nan 0.000 0.489 61 A N 0.964 123.664 122.820 -0.199 0.000 1.940 61 A HA -0.218 4.102 4.320 -0.001 0.000 0.219 61 A C 2.537 180.050 177.584 -0.119 0.000 1.176 61 A CA 1.824 53.727 52.037 -0.224 0.000 0.631 61 A CB -0.854 18.125 19.000 -0.036 0.000 0.814 61 A HN 0.597 nan 8.150 nan 0.000 0.446 62 R N -0.003 120.471 120.500 -0.043 0.000 2.073 62 R HA -0.191 4.148 4.340 -0.001 0.000 0.234 62 R C 1.954 178.243 176.300 -0.019 0.000 1.134 62 R CA 1.966 58.063 56.100 -0.005 0.000 0.952 62 R CB -0.326 29.993 30.300 0.032 0.000 0.850 62 R HN 0.674 nan 8.270 nan 0.000 0.433 63 E N 0.119 120.302 120.200 -0.027 0.000 2.028 63 E HA -0.171 4.178 4.350 -0.001 0.000 0.191 63 E C 2.023 178.601 176.600 -0.037 0.000 0.988 63 E CA 1.132 57.522 56.400 -0.016 0.000 0.799 63 E CB -0.038 29.666 29.700 0.007 0.000 0.755 63 E HN 0.332 nan 8.360 nan 0.000 0.447 64 E N 0.559 120.702 120.200 -0.094 0.000 2.114 64 E HA -0.202 4.148 4.350 -0.001 0.000 0.199 64 E C 2.256 178.833 176.600 -0.040 0.000 1.008 64 E CA 1.022 57.371 56.400 -0.085 0.000 0.810 64 E CB -0.336 29.257 29.700 -0.178 0.000 0.739 64 E HN 0.153 nan 8.360 nan 0.000 0.456 65 V N 0.761 120.651 119.914 -0.039 0.000 2.591 65 V HA -0.197 3.922 4.120 -0.001 0.000 0.249 65 V C 2.521 178.611 176.094 -0.007 0.000 1.053 65 V CA 1.621 63.912 62.300 -0.015 0.000 1.068 65 V CB -0.368 31.447 31.823 -0.013 0.000 0.689 65 V HN 0.239 nan 8.190 nan 0.000 0.462 66 Q N -0.095 119.701 119.800 -0.007 0.000 2.172 66 Q HA -0.162 4.177 4.340 -0.001 0.000 0.200 66 Q C 2.114 178.114 176.000 -0.001 0.000 0.964 66 Q CA 1.326 57.128 55.803 -0.001 0.000 0.855 66 Q CB 0.105 28.845 28.738 0.003 0.000 0.918 66 Q HN 0.668 nan 8.270 nan 0.000 0.444 67 E N 0.217 120.417 120.200 -0.001 0.000 2.285 67 E HA 0.043 4.392 4.350 -0.001 0.000 0.194 67 E C 0.267 176.868 176.600 0.001 0.000 0.997 67 E CA 0.507 56.908 56.400 0.001 0.000 0.845 67 E CB 0.009 29.712 29.700 0.005 0.000 0.782 67 E HN 0.321 nan 8.360 nan 0.000 0.491 68 A N 1.954 124.775 122.820 0.002 0.000 2.371 68 A HA 0.074 4.393 4.320 -0.001 0.000 0.257 68 A C 0.630 178.215 177.584 0.003 0.000 1.089 68 A CA -0.343 51.698 52.037 0.006 0.000 0.794 68 A CB 0.515 19.524 19.000 0.016 0.000 1.029 68 A HN -0.109 nan 8.150 nan 0.000 0.488 69 D N 0.408 120.810 120.400 0.003 0.000 2.213 69 D HA 0.261 4.900 4.640 -0.001 0.000 0.205 69 D C 0.795 177.093 176.300 -0.004 0.000 0.961 69 D CA 1.823 55.820 54.000 -0.005 0.000 0.853 69 D CB 0.327 41.123 40.800 -0.007 0.000 0.967 69 D HN 0.706 nan 8.370 nan 0.000 0.496 70 A N -0.278 122.551 122.820 0.014 0.000 2.588 70 A HA 0.712 5.031 4.320 -0.001 0.000 0.290 70 A C -1.528 176.090 177.584 0.057 0.000 1.136 70 A CA -0.547 51.500 52.037 0.017 0.000 0.681 70 A CB 1.411 20.414 19.000 0.005 0.000 1.282 70 A HN 0.006 nan 8.150 nan 0.000 0.421 71 I N -0.124 120.477 120.570 0.051 0.000 2.656 71 I HA 0.420 4.590 4.170 -0.001 0.000 0.292 71 I C -1.662 174.511 176.117 0.093 0.000 1.144 71 I CA -0.147 61.212 61.300 0.099 0.000 1.038 71 I CB 2.197 40.223 38.000 0.044 0.000 1.244 71 I HN 0.698 nan 8.210 nan 0.000 0.420 72 W N 7.911 129.189 121.300 -0.037 0.000 2.554 72 W HA 0.610 5.269 4.660 -0.001 0.000 0.324 72 W C -1.531 174.684 176.519 -0.507 0.000 1.018 72 W CA -1.296 55.851 57.345 -0.329 0.000 1.243 72 W CB 1.328 30.573 29.460 -0.358 0.000 1.345 72 W HN 0.216 nan 8.180 nan 0.000 0.441 73 I N 6.757 127.252 120.570 -0.126 0.000 2.321 73 I HA 0.259 4.428 4.170 -0.001 0.000 0.291 73 I C -0.760 175.080 176.117 -0.462 0.000 0.998 73 I CA -0.667 60.489 61.300 -0.239 0.000 1.227 73 I CB 0.703 38.539 38.000 -0.274 0.000 1.368 73 I HN 0.086 nan 8.210 nan 0.000 0.466 74 F N 5.084 124.957 119.950 -0.129 0.000 2.359 74 F HA 0.409 4.935 4.527 -0.001 0.000 0.369 74 F C 0.453 176.224 175.800 -0.049 0.000 1.084 74 F CA -0.506 57.413 58.000 -0.136 0.000 1.096 74 F CB 1.353 40.195 39.000 -0.264 0.000 1.335 74 F HN 0.399 nan 8.300 nan 0.000 0.457 75 S N 4.025 119.776 115.700 0.086 0.000 2.548 75 S HA 0.772 5.241 4.470 -0.001 0.000 0.286 75 S C -3.187 171.412 174.600 -0.002 0.000 1.098 75 S CA -1.778 56.465 58.200 0.071 0.000 0.930 75 S CB 3.000 66.281 63.200 0.135 0.000 1.070 75 S HN 0.188 nan 8.310 nan 0.000 0.480 76 P HA 0.416 nan 4.420 nan 0.000 0.278 76 P C -0.997 176.049 177.300 -0.423 0.000 1.266 76 P CA -0.624 62.318 63.100 -0.263 0.000 0.807 76 P CB 0.860 32.353 31.700 -0.346 0.000 1.094 77 V N 1.674 121.346 119.914 -0.403 0.000 2.417 77 V HA 0.257 4.376 4.120 -0.001 0.000 0.291 77 V C -0.772 175.119 176.094 -0.337 0.000 1.024 77 V CA -0.384 61.721 62.300 -0.326 0.000 0.861 77 V CB 0.576 32.287 31.823 -0.186 0.000 0.985 77 V HN 0.347 nan 8.190 nan 0.000 0.436 78 Y N 2.557 122.854 120.300 -0.005 0.000 2.342 78 Y HA 0.425 4.975 4.550 -0.001 0.000 0.338 78 Y C 1.040 176.939 175.900 -0.001 0.000 0.965 78 Y CA -0.536 57.561 58.100 -0.006 0.000 1.159 78 Y CB 0.663 39.133 38.460 0.015 0.000 1.157 78 Y HN 0.879 nan 8.280 nan 0.000 0.486 79 N N 2.065 120.832 118.700 0.112 0.000 2.721 79 N HA -0.324 4.416 4.740 -0.001 0.000 0.249 79 N C 0.172 175.821 175.510 0.232 0.000 1.072 79 N CA 1.464 54.574 53.050 0.100 0.000 0.710 79 N CB -2.770 35.809 38.487 0.154 0.000 0.993 79 N HN 0.853 nan 8.380 nan 0.000 0.547 80 Y N -5.520 114.787 120.300 0.013 0.000 4.936 80 Y HA -0.144 4.405 4.550 -0.001 0.000 0.260 80 Y C 1.098 176.972 175.900 -0.044 0.000 0.928 80 Y CA 1.560 59.646 58.100 -0.024 0.000 1.869 80 Y CB -1.731 36.718 38.460 -0.019 0.000 1.344 80 Y HN 1.763 nan 8.280 nan 0.000 0.521 81 A N -0.015 122.870 122.820 0.108 0.000 2.344 81 A HA 0.812 5.132 4.320 -0.001 0.000 0.307 81 A C 0.001 177.561 177.584 -0.040 0.000 1.151 81 A CA -0.728 51.324 52.037 0.024 0.000 0.842 81 A CB 0.799 19.827 19.000 0.046 0.000 1.350 81 A HN 0.201 nan 8.150 nan 0.000 0.459 82 I N 1.466 121.961 120.570 -0.125 0.000 2.556 82 I HA 0.153 4.323 4.170 -0.001 0.000 0.284 82 I C -1.998 174.128 176.117 0.016 0.000 1.114 82 I CA -1.346 59.848 61.300 -0.177 0.000 1.418 82 I CB 0.797 38.580 38.000 -0.362 0.000 1.394 82 I HN 0.355 nan 8.210 nan 0.000 0.552 83 P HA -0.047 nan 4.420 nan 0.000 0.262 83 P C 0.970 178.403 177.300 0.222 0.000 1.182 83 P CA 0.290 63.574 63.100 0.307 0.000 0.761 83 P CB 0.701 32.569 31.700 0.281 0.000 0.795 84 G N 5.764 114.696 108.800 0.220 0.000 2.649 84 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.220 84 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.220 84 G C -0.919 174.088 174.900 0.179 0.000 1.189 84 G CA 0.962 46.158 45.100 0.160 0.000 0.777 84 G HN 0.454 nan 8.290 nan 0.000 0.602 85 P HA -0.027 nan 4.420 nan 0.000 0.219 85 P C 1.931 179.451 177.300 0.367 0.000 1.146 85 P CA 0.788 64.095 63.100 0.345 0.000 0.808 85 P CB -0.027 31.914 31.700 0.402 0.000 0.779 86 V N -0.185 119.887 119.914 0.263 0.000 2.407 86 V HA -0.167 3.952 4.120 -0.001 0.000 0.245 86 V C 2.447 178.596 176.094 0.091 0.000 1.041 86 V CA 1.649 64.049 62.300 0.168 0.000 1.040 86 V CB -0.870 31.058 31.823 0.176 0.000 0.671 86 V HN 0.045 nan 8.190 nan 0.000 0.455 87 K N 1.450 121.890 120.400 0.066 0.000 2.057 87 K HA -0.173 4.146 4.320 -0.001 0.000 0.207 87 K C 1.974 178.563 176.600 -0.018 0.000 1.049 87 K CA 1.786 58.073 56.287 -0.001 0.000 0.931 87 K CB -0.768 31.720 32.500 -0.020 0.000 0.714 87 K HN 0.472 nan 8.250 nan 0.000 0.440 88 N N 0.219 118.936 118.700 0.029 0.000 2.166 88 N HA -0.170 4.569 4.740 -0.001 0.000 0.186 88 N C 1.737 177.330 175.510 0.138 0.000 1.019 88 N CA 1.311 54.375 53.050 0.024 0.000 0.856 88 N CB -0.058 38.473 38.487 0.073 0.000 0.993 88 N HN 0.231 nan 8.380 nan 0.000 0.426 89 L N 1.503 122.825 121.223 0.165 0.000 2.027 89 L HA -0.040 4.299 4.340 -0.001 0.000 0.206 89 L C 2.231 179.155 176.870 0.090 0.000 1.074 89 L CA 1.288 56.224 54.840 0.161 0.000 0.745 89 L CB -0.625 41.428 42.059 -0.009 0.000 0.898 89 L HN 0.160 nan 8.230 nan 0.000 0.433 90 L N -0.561 120.669 121.223 0.012 0.000 2.131 90 L HA -0.184 4.155 4.340 -0.001 0.000 0.210 90 L C 2.126 178.929 176.870 -0.111 0.000 1.092 90 L CA 1.006 55.830 54.840 -0.026 0.000 0.759 90 L CB -0.850 41.199 42.059 -0.017 0.000 0.903 90 L HN 0.291 nan 8.230 nan 0.000 0.435 91 D N -0.727 119.539 120.400 -0.223 0.000 2.178 91 D HA -0.191 4.448 4.640 -0.001 0.000 0.201 91 D C 1.909 177.781 176.300 -0.713 0.000 0.980 91 D CA 1.287 54.941 54.000 -0.576 0.000 0.842 91 D CB -0.115 40.185 40.800 -0.833 0.000 0.948 91 D HN 0.381 nan 8.370 nan 0.000 0.472 92 W N 0.661 121.773 121.300 -0.313 0.000 2.480 92 W HA 0.136 4.795 4.660 -0.001 0.000 0.299 92 W C 2.274 178.743 176.519 -0.083 0.000 1.187 92 W CA 0.024 57.289 57.345 -0.134 0.000 1.347 92 W CB -0.426 29.043 29.460 0.015 0.000 1.121 92 W HN -0.119 nan 8.180 nan 0.000 0.533 93 L N 0.646 121.965 121.223 0.160 0.000 2.265 93 L HA -0.177 4.162 4.340 -0.001 0.000 0.215 93 L C 2.292 179.178 176.870 0.026 0.000 1.117 93 L CA 1.466 56.356 54.840 0.083 0.000 0.782 93 L CB -0.905 41.181 42.059 0.045 0.000 0.914 93 L HN 0.024 nan 8.230 nan 0.000 0.441 94 S N -1.748 113.934 115.700 -0.029 0.000 2.593 94 S HA 0.095 4.565 4.470 -0.001 0.000 0.217 94 S C 1.005 175.573 174.600 -0.053 0.000 0.966 94 S CA -0.418 57.751 58.200 -0.053 0.000 0.914 94 S CB -0.032 63.116 63.200 -0.086 0.000 0.776 94 S HN 0.149 nan 8.310 nan 0.000 0.523 95 R N 2.519 123.003 120.500 -0.027 0.000 2.641 95 R HA 0.323 4.662 4.340 -0.001 0.000 0.269 95 R C 0.464 176.786 176.300 0.038 0.000 1.074 95 R CA -0.193 55.912 56.100 0.009 0.000 1.133 95 R CB 0.384 30.737 30.300 0.088 0.000 1.029 95 R HN 0.348 nan 8.270 nan 0.000 0.488 96 S N 1.217 116.938 115.700 0.034 0.000 2.552 96 S HA 0.000 4.470 4.470 -0.001 0.000 0.289 96 S C 1.642 176.275 174.600 0.056 0.000 1.304 96 S CA -0.347 57.873 58.200 0.033 0.000 1.063 96 S CB 0.303 63.520 63.200 0.028 0.000 0.848 96 S HN 0.516 nan 8.310 nan 0.000 0.499 97 L N 2.495 123.745 121.223 0.044 0.000 2.376 97 L HA 0.117 4.456 4.340 -0.001 0.000 0.219 97 L C 0.629 177.530 176.870 0.052 0.000 1.133 97 L CA 0.587 55.459 54.840 0.052 0.000 0.816 97 L CB -0.058 42.023 42.059 0.037 0.000 0.933 97 L HN 0.601 nan 8.230 nan 0.000 0.449 98 D N -0.792 119.635 120.400 0.045 0.000 2.391 98 D HA 0.187 4.826 4.640 -0.001 0.000 0.245 98 D C 0.587 176.916 176.300 0.048 0.000 1.069 98 D CA -0.276 53.749 54.000 0.042 0.000 0.831 98 D CB 1.815 42.632 40.800 0.029 0.000 1.204 98 D HN -0.120 nan 8.370 nan 0.000 0.503 99 L N 2.199 123.455 121.223 0.054 0.000 2.552 99 L HA -0.010 4.330 4.340 -0.001 0.000 0.227 99 L C 1.583 178.480 176.870 0.043 0.000 1.146 99 L CA 0.395 55.270 54.840 0.058 0.000 0.858 99 L CB 0.087 42.184 42.059 0.064 0.000 0.969 99 L HN 0.318 nan 8.230 nan 0.000 0.451 100 S N -1.363 114.358 115.700 0.035 0.000 2.458 100 S HA -0.036 4.433 4.470 -0.001 0.000 0.223 100 S C 0.521 175.135 174.600 0.023 0.000 1.019 100 S CA 0.321 58.537 58.200 0.027 0.000 0.937 100 S CB 0.123 63.337 63.200 0.023 0.000 0.788 100 S HN 0.280 nan 8.310 nan 0.000 0.511 101 D N 0.596 121.011 120.400 0.024 0.000 2.412 101 D HA 0.354 4.993 4.640 -0.001 0.000 0.276 101 D C -2.245 174.066 176.300 0.019 0.000 1.196 101 D CA -2.293 51.717 54.000 0.018 0.000 0.905 101 D CB 1.162 41.970 40.800 0.014 0.000 1.081 101 D HN -0.080 nan 8.370 nan 0.000 0.502 102 P HA -0.115 nan 4.420 nan 0.000 0.218 102 P C 0.978 178.283 177.300 0.008 0.000 1.146 102 P CA 1.312 64.425 63.100 0.021 0.000 0.813 102 P CB 0.157 31.871 31.700 0.023 0.000 0.778 103 T N -4.656 109.899 114.554 0.002 0.000 3.188 103 T HA 0.336 4.686 4.350 -0.001 0.000 0.250 103 T C 0.967 175.657 174.700 -0.016 0.000 1.077 103 T CA -0.306 61.787 62.100 -0.011 0.000 0.967 103 T CB -0.565 68.295 68.868 -0.012 0.000 1.006 103 T HN -0.021 nan 8.240 nan 0.000 0.552 104 G N 2.580 111.376 108.800 -0.007 0.000 2.580 104 G HA2 0.565 4.524 3.960 -0.001 0.000 0.278 104 G HA3 0.565 4.524 3.960 -0.001 0.000 0.278 104 G C -2.519 172.373 174.900 -0.013 0.000 1.212 104 G CA -1.620 43.475 45.100 -0.007 0.000 0.939 104 G HN 0.216 nan 8.290 nan 0.000 0.513 105 P HA 0.182 nan 4.420 nan 0.000 0.275 105 P C 0.077 177.374 177.300 -0.006 0.000 1.227 105 P CA -0.194 62.896 63.100 -0.017 0.000 0.781 105 P CB 1.474 33.164 31.700 -0.016 0.000 0.906 106 S N 0.904 116.599 115.700 -0.009 0.000 2.719 106 S HA 0.223 4.692 4.470 -0.001 0.000 0.285 106 S C 1.540 176.143 174.600 0.006 0.000 1.137 106 S CA -0.255 57.948 58.200 0.005 0.000 1.012 106 S CB 0.072 63.271 63.200 -0.002 0.000 1.134 106 S HN 0.339 nan 8.310 nan 0.000 0.544 107 V N -1.079 118.844 119.914 0.015 0.000 2.913 107 V HA 0.001 4.120 4.120 -0.001 0.000 0.260 107 V C 1.777 177.874 176.094 0.003 0.000 1.098 107 V CA 1.227 63.534 62.300 0.011 0.000 1.121 107 V CB -1.435 30.398 31.823 0.015 0.000 0.714 107 V HN 0.741 nan 8.190 nan 0.000 0.487 108 L N -0.139 121.084 121.223 0.000 0.000 2.552 108 L HA 0.107 4.447 4.340 -0.001 0.000 0.227 108 L C 1.391 178.257 176.870 -0.007 0.000 1.146 108 L CA 0.156 54.995 54.840 -0.003 0.000 0.858 108 L CB -0.472 41.584 42.059 -0.005 0.000 0.969 108 L HN 0.372 nan 8.230 nan 0.000 0.451 109 Q N 1.456 121.249 119.800 -0.010 0.000 2.239 109 Q HA -0.110 4.229 4.340 -0.001 0.000 0.286 109 Q C 0.308 176.304 176.000 -0.006 0.000 1.102 109 Q CA 0.733 56.528 55.803 -0.014 0.000 0.936 109 Q CB -0.125 28.603 28.738 -0.016 0.000 1.127 109 Q HN 0.185 nan 8.270 nan 0.000 0.380 110 D N 1.716 122.118 120.400 0.003 0.000 3.046 110 D HA -0.176 4.464 4.640 -0.001 0.000 0.210 110 D C -0.716 175.595 176.300 0.019 0.000 1.124 110 D CA 0.846 54.856 54.000 0.016 0.000 0.986 110 D CB -0.315 40.482 40.800 -0.006 0.000 1.118 110 D HN 0.501 nan 8.370 nan 0.000 0.416 111 K N 1.013 121.422 120.400 0.014 0.000 2.451 111 K HA 0.193 4.512 4.320 -0.001 0.000 0.280 111 K C 1.029 177.645 176.600 0.027 0.000 1.020 111 K CA -0.034 56.259 56.287 0.009 0.000 1.008 111 K CB 0.385 32.888 32.500 0.004 0.000 0.917 111 K HN 0.370 nan 8.250 nan 0.000 0.478 112 I N 1.729 122.304 120.570 0.009 0.000 2.496 112 I HA 0.180 4.350 4.170 -0.001 0.000 0.285 112 I C 0.572 176.677 176.117 -0.020 0.000 1.080 112 I CA -0.543 60.770 61.300 0.022 0.000 1.404 112 I CB 0.640 38.624 38.000 -0.028 0.000 1.403 112 I HN 0.106 nan 8.210 nan 0.000 0.539 113 V N 4.648 124.532 119.914 -0.050 0.000 3.147 113 V HA 0.731 4.850 4.120 -0.001 0.000 0.306 113 V C -0.749 175.203 176.094 -0.237 0.000 1.209 113 V CA -0.030 62.195 62.300 -0.125 0.000 1.023 113 V CB 2.768 34.540 31.823 -0.085 0.000 1.059 113 V HN 0.968 nan 8.190 nan 0.000 0.435 114 T N 2.722 117.049 114.554 -0.379 0.000 2.821 114 T HA 0.744 5.094 4.350 -0.001 0.000 0.306 114 T C -1.926 172.429 174.700 -0.574 0.000 1.313 114 T CA -0.184 61.590 62.100 -0.543 0.000 1.012 114 T CB 1.683 70.071 68.868 -0.800 0.000 1.298 114 T HN 0.883 nan 8.240 nan 0.000 0.502 115 V N 2.045 121.665 119.914 -0.490 0.000 2.876 115 V HA 0.862 4.982 4.120 -0.001 0.000 0.312 115 V C -0.481 175.547 176.094 -0.110 0.000 1.085 115 V CA -0.763 61.339 62.300 -0.330 0.000 0.945 115 V CB 2.261 33.842 31.823 -0.404 0.000 1.017 115 V HN 0.987 nan 8.190 nan 0.000 0.428 116 S N 1.369 117.093 115.700 0.041 0.000 2.546 116 S HA 0.820 5.289 4.470 -0.001 0.000 0.274 116 S C -0.780 173.967 174.600 0.245 0.000 1.121 116 S CA -0.616 57.724 58.200 0.234 0.000 0.887 116 S CB 1.962 65.294 63.200 0.220 0.000 1.094 116 S HN 0.927 nan 8.310 nan 0.000 0.474 117 S N 1.022 116.897 115.700 0.292 0.000 2.541 117 S HA 0.675 5.145 4.470 -0.001 0.000 0.271 117 S C -1.759 172.886 174.600 0.075 0.000 1.133 117 S CA -0.481 57.787 58.200 0.113 0.000 0.876 117 S CB 1.294 64.451 63.200 -0.071 0.000 1.105 117 S HN 0.461 nan 8.310 nan 0.000 0.470 118 V N 3.288 123.230 119.914 0.048 0.000 2.266 118 V HA 0.851 4.971 4.120 -0.001 0.000 0.271 118 V C 0.318 176.421 176.094 0.015 0.000 1.032 118 V CA 0.416 62.734 62.300 0.029 0.000 0.806 118 V CB -0.084 31.767 31.823 0.047 0.000 1.052 118 V HN 1.117 nan 8.190 nan 0.000 0.449 119 A N 3.888 126.699 122.820 -0.015 0.000 2.493 119 A HA 0.685 5.004 4.320 -0.001 0.000 0.300 119 A C -1.254 176.323 177.584 -0.012 0.000 1.152 119 A CA -0.663 51.374 52.037 0.001 0.000 0.643 119 A CB 1.530 20.509 19.000 -0.034 0.000 1.316 119 A HN 0.436 nan 8.150 nan 0.000 0.469 120 N N 0.074 118.775 118.700 0.002 0.000 2.564 120 N HA 0.553 5.293 4.740 -0.001 0.000 0.248 120 N C -0.493 174.997 175.510 -0.033 0.000 0.986 120 N CA 0.535 53.584 53.050 -0.002 0.000 0.921 120 N CB 1.435 39.944 38.487 0.035 0.000 1.136 120 N HN 1.185 nan 8.380 nan 0.000 0.509 121 G N 0.737 109.515 108.800 -0.037 0.000 2.690 121 G HA2 0.646 4.605 3.960 -0.001 0.000 0.291 121 G HA3 0.646 4.605 3.960 -0.001 0.000 0.291 121 G C -0.512 174.391 174.900 0.004 0.000 1.403 121 G CA -0.408 44.672 45.100 -0.033 0.000 0.864 121 G HN 0.602 nan 8.290 nan 0.000 0.480 127 V N -0.419 119.461 119.914 -0.056 0.000 2.331 127 V HA 0.124 4.243 4.120 -0.001 0.000 0.242 127 V C 1.885 177.792 176.094 -0.312 0.000 1.034 127 V CA 1.765 63.889 62.300 -0.294 0.000 1.027 127 V CB -0.512 30.939 31.823 -0.621 0.000 0.667 127 V HN 0.571 nan 8.190 nan 0.000 0.457 128 F N 0.021 120.027 119.950 0.094 0.000 2.660 128 F HA 0.268 4.795 4.527 -0.001 0.000 0.302 128 F C 1.931 177.789 175.800 0.097 0.000 1.103 128 F CA -0.267 57.810 58.000 0.128 0.000 1.340 128 F CB -0.578 38.469 39.000 0.078 0.000 1.048 128 F HN 0.140 nan 8.300 nan 0.000 0.551 129 E N 0.787 121.096 120.200 0.181 0.000 2.058 129 E HA -0.229 4.120 4.350 -0.001 0.000 0.194 129 E C 1.320 177.956 176.600 0.061 0.000 0.997 129 E CA 1.797 58.257 56.400 0.101 0.000 0.801 129 E CB -0.143 29.584 29.700 0.046 0.000 0.746 129 E HN 0.337 nan 8.360 nan 0.000 0.450 130 D N -0.275 120.134 120.400 0.014 0.000 2.106 130 D HA -0.177 4.463 4.640 -0.001 0.000 0.191 130 D C 1.687 177.942 176.300 -0.075 0.000 0.997 130 D CA 1.177 55.124 54.000 -0.088 0.000 0.834 130 D CB -0.200 40.476 40.800 -0.206 0.000 0.956 130 D HN 0.182 nan 8.370 nan 0.000 0.448 131 Y N 0.632 120.962 120.300 0.051 0.000 2.242 131 Y HA -0.034 4.515 4.550 -0.001 0.000 0.291 131 Y C 2.391 178.305 175.900 0.024 0.000 1.137 131 Y CA 0.957 59.085 58.100 0.046 0.000 1.181 131 Y CB -0.130 38.383 38.460 0.088 0.000 0.989 131 Y HN -0.089 nan 8.280 nan 0.000 0.527 132 R N -0.672 119.942 120.500 0.189 0.000 2.120 132 R HA -0.152 4.187 4.340 -0.001 0.000 0.234 132 R C 2.514 178.843 176.300 0.048 0.000 1.123 132 R CA 1.555 57.706 56.100 0.086 0.000 0.975 132 R CB -0.445 29.894 30.300 0.066 0.000 0.866 132 R HN 0.364 nan 8.270 nan 0.000 0.446 133 S N 0.318 116.038 115.700 0.033 0.000 2.421 133 S HA -0.047 4.423 4.470 -0.001 0.000 0.224 133 S C 1.899 176.506 174.600 0.012 0.000 1.035 133 S CA 0.269 58.466 58.200 -0.004 0.000 0.953 133 S CB 0.018 63.184 63.200 -0.057 0.000 0.810 133 S HN 0.210 nan 8.310 nan 0.000 0.497 134 L N 1.554 122.787 121.223 0.017 0.000 2.049 134 L HA 0.337 4.676 4.340 -0.001 0.000 0.203 134 L C 2.294 179.239 176.870 0.126 0.000 1.074 134 L CA 1.433 56.303 54.840 0.051 0.000 0.749 134 L CB -0.659 41.393 42.059 -0.012 0.000 0.907 134 L HN 0.353 nan 8.230 nan 0.000 0.439 135 L N -0.130 121.165 121.223 0.120 0.000 2.042 135 L HA -0.165 4.175 4.340 -0.001 0.000 0.210 135 L C -0.226 176.684 176.870 0.066 0.000 1.076 135 L CA 1.362 56.261 54.840 0.099 0.000 0.749 135 L CB -2.097 40.019 42.059 0.095 0.000 0.893 135 L HN 0.309 nan 8.230 nan 0.000 0.432 136 P HA -0.151 nan 4.420 nan 0.000 0.220 136 P C 1.586 178.933 177.300 0.078 0.000 1.152 136 P CA 1.038 64.159 63.100 0.035 0.000 0.812 136 P CB -0.007 31.703 31.700 0.017 0.000 0.792 137 F N 1.338 121.271 119.950 -0.028 0.000 2.234 137 F HA -0.061 4.465 4.527 -0.001 0.000 0.299 137 F C 1.504 177.287 175.800 -0.029 0.000 1.087 137 F CA 0.921 58.904 58.000 -0.029 0.000 1.340 137 F CB -0.247 38.734 39.000 -0.031 0.000 1.031 137 F HN -0.216 nan 8.300 nan 0.000 0.500 138 I N -0.902 119.700 120.570 0.052 0.000 3.764 138 I HA 0.249 4.418 4.170 -0.001 0.000 0.312 138 I C -0.102 175.976 176.117 -0.065 0.000 1.340 138 I CA -0.481 60.793 61.300 -0.043 0.000 1.195 138 I CB -0.600 37.414 38.000 0.023 0.000 1.068 138 I HN 0.028 nan 8.210 nan 0.000 0.421 142 L N 6.293 127.326 121.223 -0.317 0.000 2.325 142 L HA 0.223 4.563 4.340 -0.001 0.000 0.284 142 L C -0.269 176.433 176.870 -0.280 0.000 1.089 142 L CA -0.389 54.308 54.840 -0.239 0.000 0.836 142 L CB 0.831 42.784 42.059 -0.177 0.000 1.184 142 L HN 0.349 nan 8.230 nan 0.000 0.444 143 V N 5.224 125.021 119.914 -0.194 0.000 2.364 143 V HA 0.004 4.123 4.120 -0.001 0.000 0.252 143 V C 0.695 176.649 176.094 -0.232 0.000 1.075 143 V CA -0.306 61.888 62.300 -0.176 0.000 1.033 143 V CB 0.442 32.152 31.823 -0.187 0.000 1.116 143 V HN 0.621 nan 8.190 nan 0.000 0.488 144 D N 4.289 124.568 120.400 -0.202 0.000 2.848 144 D HA 0.026 4.665 4.640 -0.001 0.000 0.232 144 D C 0.596 176.772 176.300 -0.207 0.000 1.107 144 D CA 0.367 54.244 54.000 -0.205 0.000 1.020 144 D CB 0.093 40.800 40.800 -0.155 0.000 1.148 144 D HN 0.501 nan 8.370 nan 0.000 0.453 145 Q N 1.407 121.057 119.800 -0.249 0.000 2.773 145 Q HA 0.203 4.543 4.340 -0.001 0.000 0.373 145 Q C -0.451 175.371 176.000 -0.296 0.000 0.940 145 Q CA -0.417 55.253 55.803 -0.222 0.000 1.015 145 Q CB 0.794 29.425 28.738 -0.179 0.000 1.349 145 Q HN 0.390 nan 8.270 nan 0.000 0.413 146 L N 0.978 121.943 121.223 -0.431 0.000 2.319 146 L HA 0.358 4.697 4.340 -0.001 0.000 0.280 146 L C 0.418 177.004 176.870 -0.474 0.000 1.099 146 L CA -0.105 54.322 54.840 -0.688 0.000 0.828 146 L CB 0.601 41.782 42.059 -1.464 0.000 1.150 146 L HN -0.000 nan 8.230 nan 0.000 0.442 147 T N 2.178 116.632 114.554 -0.167 0.000 2.733 147 T HA 0.421 4.770 4.350 -0.001 0.000 0.294 147 T C 0.469 175.379 174.700 0.351 0.000 0.956 147 T CA -0.495 61.663 62.100 0.097 0.000 0.987 147 T CB 1.264 70.219 68.868 0.144 0.000 0.920 147 T HN 0.767 nan 8.240 nan 0.000 0.470 148 G N 2.212 111.252 108.800 0.400 0.000 2.370 148 G HA2 0.554 4.513 3.960 -0.001 0.000 0.317 148 G HA3 0.554 4.513 3.960 -0.001 0.000 0.317 148 G C -0.677 174.315 174.900 0.153 0.000 1.162 148 G CA -0.451 44.856 45.100 0.345 0.000 0.922 148 G HN 0.652 nan 8.290 nan 0.000 0.454 149 V N 5.437 125.410 119.914 0.099 0.000 2.417 149 V HA 0.463 4.583 4.120 -0.001 0.000 0.291 149 V C -1.709 174.376 176.094 -0.015 0.000 1.024 149 V CA -1.584 60.737 62.300 0.036 0.000 0.861 149 V CB 2.024 33.862 31.823 0.025 0.000 0.985 149 V HN 0.679 nan 8.190 nan 0.000 0.436 150 P HA 0.407 nan 4.420 nan 0.000 0.277 150 P C -0.807 176.407 177.300 -0.144 0.000 1.271 150 P CA -0.446 62.622 63.100 -0.053 0.000 0.795 150 P CB 1.417 33.102 31.700 -0.025 0.000 1.101 151 I N 0.869 121.339 120.570 -0.167 0.000 2.330 151 I HA 0.214 4.384 4.170 -0.001 0.000 0.289 151 I C 0.864 176.779 176.117 -0.337 0.000 1.001 151 I CA -0.863 60.184 61.300 -0.422 0.000 1.193 151 I CB 0.411 38.062 38.000 -0.580 0.000 1.345 151 I HN 0.363 nan 8.210 nan 0.000 0.461 152 N N 3.384 121.844 118.700 -0.400 0.000 2.454 152 N HA -0.010 4.729 4.740 -0.001 0.000 0.254 152 N C 1.001 176.331 175.510 -0.300 0.000 1.228 152 N CA -0.328 52.569 53.050 -0.254 0.000 0.900 152 N CB 0.758 39.112 38.487 -0.222 0.000 1.089 152 N HN 0.670 nan 8.380 nan 0.000 0.449 153 S N 0.646 116.330 115.700 -0.026 0.000 2.537 153 S HA -0.143 4.326 4.470 -0.001 0.000 0.240 153 S C 0.904 175.592 174.600 0.147 0.000 0.981 153 S CA 0.697 59.028 58.200 0.219 0.000 0.948 153 S CB -0.255 63.086 63.200 0.234 0.000 0.759 153 S HN 0.675 nan 8.310 nan 0.000 0.531 154 E N 2.083 122.260 120.200 -0.039 0.000 2.122 154 E HA 0.315 4.665 4.350 -0.001 0.000 0.190 154 E C 2.265 178.827 176.600 -0.063 0.000 0.977 154 E CA 0.842 57.232 56.400 -0.016 0.000 0.820 154 E CB -0.737 28.942 29.700 -0.035 0.000 0.770 154 E HN 0.584 nan 8.360 nan 0.000 0.462 155 A N 0.399 123.063 122.820 -0.260 0.000 2.032 155 A HA -0.197 4.122 4.320 -0.001 0.000 0.221 155 A C 1.666 179.212 177.584 -0.064 0.000 1.165 155 A CA 1.298 53.180 52.037 -0.259 0.000 0.645 155 A CB -1.192 17.400 19.000 -0.680 0.000 0.807 155 A HN 0.445 nan 8.150 nan 0.000 0.453 156 W N 0.608 121.987 121.300 0.131 0.000 2.421 156 W HA -0.144 4.515 4.660 -0.001 0.000 0.270 156 W C 2.418 178.997 176.519 0.099 0.000 1.233 156 W CA 1.032 58.463 57.345 0.143 0.000 1.226 156 W CB -0.043 29.468 29.460 0.084 0.000 1.121 156 W HN 0.509 nan 8.180 nan 0.000 0.579 157 S N -2.295 113.554 115.700 0.249 0.000 2.564 157 S HA -0.024 4.446 4.470 -0.001 0.000 0.231 157 S C 1.558 176.219 174.600 0.102 0.000 1.067 157 S CA 0.632 58.927 58.200 0.158 0.000 0.908 157 S CB -0.566 62.710 63.200 0.127 0.000 0.809 157 S HN 0.198 nan 8.310 nan 0.000 0.491 158 T N -1.399 113.203 114.554 0.082 0.000 3.051 158 T HA 0.424 4.774 4.350 -0.001 0.000 0.255 158 T C 1.745 176.480 174.700 0.059 0.000 1.085 158 T CA 0.863 62.994 62.100 0.052 0.000 1.109 158 T CB -0.481 68.403 68.868 0.027 0.000 0.921 158 T HN 1.155 nan 8.240 nan 0.000 0.488 159 G N 1.529 110.387 108.800 0.097 0.000 2.153 159 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.252 159 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.252 159 G C -0.046 174.943 174.900 0.147 0.000 0.994 159 G CA 0.326 45.489 45.100 0.104 0.000 0.698 159 G HN 0.688 nan 8.290 nan 0.000 0.521 160 I N 0.130 120.779 120.570 0.131 0.000 2.436 160 I HA 0.487 4.656 4.170 -0.001 0.000 0.289 160 I C 0.143 176.271 176.117 0.017 0.000 1.010 160 I CA -1.222 60.134 61.300 0.094 0.000 1.098 160 I CB 1.750 39.764 38.000 0.023 0.000 1.266 160 I HN 0.059 nan 8.210 nan 0.000 0.434 161 L N 6.786 128.020 121.223 0.018 0.000 2.331 161 L HA 0.516 4.856 4.340 -0.001 0.000 0.278 161 L C 0.204 176.987 176.870 -0.145 0.000 1.106 161 L CA 0.387 55.107 54.840 -0.201 0.000 0.824 161 L CB 0.532 42.499 42.059 -0.153 0.000 1.142 161 L HN 0.710 nan 8.230 nan 0.000 0.443 162 K N 4.963 125.250 120.400 -0.188 0.000 2.323 162 K HA 0.732 5.051 4.320 -0.001 0.000 0.259 162 K C -1.275 175.257 176.600 -0.114 0.000 0.947 162 K CA -0.451 55.764 56.287 -0.120 0.000 0.819 162 K CB 1.348 33.785 32.500 -0.105 0.000 1.109 162 K HN 0.523 nan 8.250 nan 0.000 0.429 163 V N 2.620 122.490 119.914 -0.074 0.000 2.435 163 V HA 0.443 4.562 4.120 -0.001 0.000 0.290 163 V C 0.888 176.963 176.094 -0.033 0.000 1.030 163 V CA -0.812 61.456 62.300 -0.053 0.000 0.881 163 V CB 1.255 33.058 31.823 -0.033 0.000 0.983 163 V HN 1.058 nan 8.190 nan 0.000 0.445 164 S N 3.888 119.572 115.700 -0.026 0.000 2.580 164 S HA 0.335 4.804 4.470 -0.001 0.000 0.266 164 S C 1.366 175.964 174.600 -0.003 0.000 1.354 164 S CA 0.142 58.333 58.200 -0.014 0.000 1.008 164 S CB 1.085 64.279 63.200 -0.010 0.000 0.898 164 S HN 1.124 nan 8.310 nan 0.000 0.555 165 A N 0.830 123.651 122.820 0.000 0.000 1.968 165 A HA -0.062 4.257 4.320 -0.001 0.000 0.217 165 A C 2.188 179.779 177.584 0.012 0.000 1.169 165 A CA 1.240 53.281 52.037 0.006 0.000 0.638 165 A CB -1.022 17.982 19.000 0.005 0.000 0.812 165 A HN 1.021 nan 8.150 nan 0.000 0.446 166 E N -0.489 119.718 120.200 0.011 0.000 2.072 166 E HA -0.191 4.158 4.350 -0.001 0.000 0.191 166 E C 1.677 178.291 176.600 0.023 0.000 0.985 166 E CA 1.088 57.498 56.400 0.016 0.000 0.801 166 E CB -0.246 29.462 29.700 0.014 0.000 0.750 166 E HN 0.234 nan 8.360 nan 0.000 0.452 167 K N 0.750 121.163 120.400 0.022 0.000 2.097 167 K HA -0.040 4.279 4.320 -0.001 0.000 0.205 167 K C 2.232 178.858 176.600 0.042 0.000 1.050 167 K CA 0.650 56.956 56.287 0.033 0.000 0.938 167 K CB -0.380 32.135 32.500 0.025 0.000 0.718 167 K HN 0.244 nan 8.250 nan 0.000 0.442 168 L N 0.640 121.882 121.223 0.032 0.000 2.275 168 L HA -0.106 4.233 4.340 -0.001 0.000 0.215 168 L C 2.027 178.927 176.870 0.050 0.000 1.119 168 L CA 1.182 56.045 54.840 0.038 0.000 0.790 168 L CB -0.176 41.897 42.059 0.023 0.000 0.919 168 L HN 0.077 nan 8.230 nan 0.000 0.443 169 A N -0.885 121.960 122.820 0.042 0.000 1.898 169 A HA -0.142 4.177 4.320 -0.001 0.000 0.214 169 A C 2.170 179.785 177.584 0.051 0.000 1.183 169 A CA 1.276 53.338 52.037 0.042 0.000 0.622 169 A CB -0.422 18.595 19.000 0.029 0.000 0.824 169 A HN 0.505 nan 8.150 nan 0.000 0.444 170 E N -0.628 119.603 120.200 0.052 0.000 2.058 170 E HA -0.211 4.138 4.350 -0.001 0.000 0.194 170 E C 1.942 178.595 176.600 0.089 0.000 0.997 170 E CA 1.360 57.793 56.400 0.055 0.000 0.801 170 E CB -0.245 29.488 29.700 0.054 0.000 0.746 170 E HN 0.486 nan 8.360 nan 0.000 0.450 171 L N 1.021 122.318 121.223 0.122 0.000 2.083 171 L HA -0.181 4.159 4.340 -0.001 0.000 0.209 171 L C 2.478 179.487 176.870 0.233 0.000 1.083 171 L CA 1.975 56.938 54.840 0.205 0.000 0.752 171 L CB -0.370 41.791 42.059 0.171 0.000 0.899 171 L HN 0.076 nan 8.230 nan 0.000 0.433 172 S N -1.196 114.594 115.700 0.150 0.000 2.414 172 S HA -0.008 4.462 4.470 -0.001 0.000 0.227 172 S C 2.078 176.745 174.600 0.112 0.000 1.022 172 S CA 0.549 58.833 58.200 0.139 0.000 0.958 172 S CB -0.629 62.626 63.200 0.090 0.000 0.797 172 S HN 0.421 nan 8.310 nan 0.000 0.493 173 A N 1.669 124.535 122.820 0.078 0.000 1.929 173 A HA -0.057 4.262 4.320 -0.001 0.000 0.216 173 A C 2.338 179.932 177.584 0.018 0.000 1.176 173 A CA 1.441 53.501 52.037 0.038 0.000 0.628 173 A CB -0.928 18.084 19.000 0.021 0.000 0.816 173 A HN 0.688 nan 8.150 nan 0.000 0.444 174 Q N -0.327 119.493 119.800 0.034 0.000 2.124 174 Q HA -0.101 4.239 4.340 -0.001 0.000 0.202 174 Q C 2.026 177.960 176.000 -0.110 0.000 0.977 174 Q CA 1.634 57.404 55.803 -0.055 0.000 0.850 174 Q CB -0.354 28.385 28.738 0.002 0.000 0.901 174 Q HN 0.566 nan 8.270 nan 0.000 0.429 175 A N 0.580 123.475 122.820 0.124 0.000 2.015 175 A HA -0.166 4.154 4.320 -0.001 0.000 0.219 175 A C 1.614 179.238 177.584 0.065 0.000 1.163 175 A CA 1.514 53.669 52.037 0.196 0.000 0.646 175 A CB -0.308 18.945 19.000 0.420 0.000 0.806 175 A HN 0.459 nan 8.150 nan 0.000 0.448 176 D N -0.013 120.411 120.400 0.039 0.000 2.137 176 D HA 0.032 4.671 4.640 -0.001 0.000 0.202 176 D C 2.256 178.539 176.300 -0.028 0.000 0.970 176 D CA 1.294 55.302 54.000 0.014 0.000 0.837 176 D CB -0.271 40.540 40.800 0.019 0.000 0.981 176 D HN 0.394 nan 8.370 nan 0.000 0.475 177 A N 1.387 124.171 122.820 -0.060 0.000 1.972 177 A HA -0.111 4.208 4.320 -0.001 0.000 0.219 177 A C 2.129 179.647 177.584 -0.109 0.000 1.169 177 A CA 0.697 52.684 52.037 -0.083 0.000 0.635 177 A CB -0.537 18.399 19.000 -0.107 0.000 0.810 177 A HN 0.209 nan 8.150 nan 0.000 0.446 178 L N -0.530 120.597 121.223 -0.160 0.000 2.109 178 L HA -0.017 4.322 4.340 -0.001 0.000 0.207 178 L C 2.196 179.013 176.870 -0.089 0.000 1.086 178 L CA 1.519 56.249 54.840 -0.183 0.000 0.760 178 L CB -0.680 41.180 42.059 -0.333 0.000 0.910 178 L HN 0.430 nan 8.230 nan 0.000 0.437 179 L N -0.927 120.269 121.223 -0.045 0.000 2.217 179 L HA -0.128 4.212 4.340 -0.001 0.000 0.211 179 L C 2.479 179.332 176.870 -0.027 0.000 1.107 179 L CA 0.720 55.551 54.840 -0.015 0.000 0.783 179 L CB -0.247 41.819 42.059 0.013 0.000 0.919 179 L HN 0.175 nan 8.230 nan 0.000 0.442 180 S N -0.066 115.612 115.700 -0.036 0.000 2.377 180 S HA -0.056 4.413 4.470 -0.001 0.000 0.223 180 S C 2.231 176.800 174.600 -0.050 0.000 1.030 180 S CA 0.934 59.113 58.200 -0.036 0.000 0.970 180 S CB -0.184 62.996 63.200 -0.033 0.000 0.830 180 S HN 0.460 nan 8.310 nan 0.000 0.473 181 A N 1.796 124.579 122.820 -0.062 0.000 1.902 181 A HA -0.029 4.290 4.320 -0.001 0.000 0.217 181 A C 2.007 179.530 177.584 -0.102 0.000 1.181 181 A CA 1.170 53.156 52.037 -0.086 0.000 0.623 181 A CB -0.743 18.212 19.000 -0.076 0.000 0.818 181 A HN 0.496 nan 8.150 nan 0.000 0.443 182 I N -0.420 120.104 120.570 -0.076 0.000 2.614 182 I HA -0.152 4.018 4.170 -0.001 0.000 0.258 182 I C 2.925 179.008 176.117 -0.056 0.000 1.189 182 I CA 1.140 62.400 61.300 -0.066 0.000 1.462 182 I CB -0.584 37.390 38.000 -0.043 0.000 1.092 182 I HN 0.574 nan 8.210 nan 0.000 0.442 183 E N 1.413 121.583 120.200 -0.050 0.000 2.028 183 E HA -0.082 4.267 4.350 -0.001 0.000 0.190 183 E C 1.187 177.759 176.600 -0.047 0.000 0.984 183 E CA 0.731 57.107 56.400 -0.040 0.000 0.800 183 E CB -0.664 29.017 29.700 -0.031 0.000 0.758 183 E HN 0.454 nan 8.360 nan 0.000 0.448 184 N N 0.000 118.666 118.700 -0.057 0.000 1.763 184 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 184 N CA 0.000 53.014 53.050 -0.060 0.000 0.885 184 N CB 0.000 38.447 38.487 -0.066 0.000 1.341 184 N HN 0.000 nan 8.380 nan 0.000 0.667