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 1srr_1_A DATA FIRST_RESID 3 DATA SEQUENCE NEKILIVDDQ SGIRILLNEV FNKEGYQTFQ AANGLQALDI VTKERPDLVL DATA SEQUENCE LDMKIPGMDG IEILKRMKVI DENIRVIIMT AYGELDMIQE SKELGALTHF DATA SEQUENCE AKPFDIDEIR DAVKKYLPL 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 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.545 175.510 0.059 0.000 1.280 3 N CA 0.000 53.060 53.050 0.017 0.000 0.885 3 N CB 0.000 38.495 38.487 0.013 0.000 1.341 4 E N 1.661 121.902 120.200 0.067 0.000 2.360 4 E HA 0.259 4.609 4.350 -0.001 0.000 0.269 4 E C -0.736 176.009 176.600 0.241 0.000 1.022 4 E CA 0.211 56.718 56.400 0.177 0.000 0.887 4 E CB 0.941 30.808 29.700 0.279 0.000 0.990 4 E HN 0.571 nan 8.360 nan 0.000 0.426 5 K N 2.838 123.366 120.400 0.213 0.000 2.207 5 K HA 0.599 4.918 4.320 -0.001 0.000 0.255 5 K C -0.038 176.658 176.600 0.160 0.000 0.941 5 K CA -0.647 55.783 56.287 0.239 0.000 0.825 5 K CB 1.670 34.426 32.500 0.426 0.000 1.119 5 K HN 0.359 nan 8.250 nan 0.000 0.430 6 I N 3.219 123.845 120.570 0.093 0.000 2.498 6 I HA 0.232 4.402 4.170 -0.001 0.000 0.290 6 I C -1.117 175.058 176.117 0.097 0.000 1.032 6 I CA -1.232 60.042 61.300 -0.043 0.000 1.073 6 I CB 1.879 39.677 38.000 -0.337 0.000 1.251 6 I HN 0.381 nan 8.210 nan 0.000 0.426 7 L N 8.067 129.349 121.223 0.098 0.000 2.296 7 L HA 0.566 4.906 4.340 -0.001 0.000 0.286 7 L C -0.767 176.136 176.870 0.055 0.000 1.023 7 L CA -0.085 54.846 54.840 0.151 0.000 0.812 7 L CB 0.952 43.084 42.059 0.122 0.000 1.223 7 L HN 0.325 nan 8.230 nan 0.000 0.421 8 I N 6.647 127.262 120.570 0.075 0.000 2.307 8 I HA 0.286 4.455 4.170 -0.001 0.000 0.289 8 I C -0.534 175.626 176.117 0.072 0.000 1.021 8 I CA -0.664 60.672 61.300 0.061 0.000 1.224 8 I CB 1.305 39.355 38.000 0.084 0.000 1.376 8 I HN 0.297 nan 8.210 nan 0.000 0.470 9 V N 5.696 125.647 119.914 0.062 0.000 2.333 9 V HA 0.461 4.580 4.120 -0.001 0.000 0.274 9 V C -0.153 175.985 176.094 0.074 0.000 1.028 9 V CA -0.234 62.103 62.300 0.061 0.000 0.851 9 V CB 1.464 33.315 31.823 0.047 0.000 1.000 9 V HN 0.716 nan 8.190 nan 0.000 0.456 10 D N 2.991 123.435 120.400 0.074 0.000 2.836 10 D HA 0.102 4.742 4.640 -0.001 0.000 0.215 10 D C 0.123 176.461 176.300 0.063 0.000 1.255 10 D CA -0.286 53.762 54.000 0.080 0.000 0.822 10 D CB 2.646 43.508 40.800 0.104 0.000 1.656 10 D HN 0.637 nan 8.370 nan 0.000 0.511 11 D N 1.809 122.241 120.400 0.054 0.000 2.310 11 D HA -0.142 4.497 4.640 -0.001 0.000 0.212 11 D C -0.039 176.283 176.300 0.037 0.000 0.965 11 D CA 0.808 54.833 54.000 0.041 0.000 0.879 11 D CB 0.310 41.131 40.800 0.034 0.000 0.921 11 D HN 0.337 nan 8.370 nan 0.000 0.510 12 Q N 0.663 120.488 119.800 0.042 0.000 2.368 12 Q HA 0.280 4.620 4.340 -0.001 0.000 0.256 12 Q C 0.772 176.796 176.000 0.040 0.000 0.980 12 Q CA -0.499 55.324 55.803 0.034 0.000 0.887 12 Q CB 1.812 30.565 28.738 0.026 0.000 1.221 12 Q HN 0.003 nan 8.270 nan 0.000 0.458 13 S N 1.876 117.595 115.700 0.033 0.000 2.359 13 S HA -0.257 4.213 4.470 -0.001 0.000 0.222 13 S C 1.813 176.434 174.600 0.035 0.000 1.038 13 S CA 1.369 59.590 58.200 0.034 0.000 1.051 13 S CB -0.664 62.551 63.200 0.026 0.000 0.944 13 S HN 0.929 nan 8.310 nan 0.000 0.433 14 G N 2.028 110.843 108.800 0.025 0.000 2.719 14 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.219 14 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.219 14 G C 1.398 176.320 174.900 0.037 0.000 1.234 14 G CA 1.348 46.462 45.100 0.023 0.000 0.788 14 G HN 0.519 nan 8.290 nan 0.000 0.619 15 I N 0.268 120.865 120.570 0.045 0.000 2.226 15 I HA -0.092 4.077 4.170 -0.001 0.000 0.245 15 I C 2.807 179.001 176.117 0.129 0.000 1.100 15 I CA 1.947 63.298 61.300 0.085 0.000 1.374 15 I CB -0.168 37.870 38.000 0.064 0.000 1.057 15 I HN 0.255 nan 8.210 nan 0.000 0.413 16 R N 1.032 121.594 120.500 0.104 0.000 2.081 16 R HA -0.162 4.177 4.340 -0.001 0.000 0.235 16 R C 2.233 178.585 176.300 0.087 0.000 1.131 16 R CA 2.128 58.291 56.100 0.105 0.000 0.960 16 R CB -0.432 29.918 30.300 0.084 0.000 0.856 16 R HN 0.460 nan 8.270 nan 0.000 0.436 17 I N 0.643 121.252 120.570 0.065 0.000 2.394 17 I HA -0.223 3.947 4.170 -0.001 0.000 0.251 17 I C 2.224 178.365 176.117 0.041 0.000 1.136 17 I CA 0.586 61.914 61.300 0.048 0.000 1.425 17 I CB -0.076 37.944 38.000 0.034 0.000 1.079 17 I HN 0.283 nan 8.210 nan 0.000 0.425 18 L N 0.371 121.624 121.223 0.049 0.000 2.056 18 L HA -0.177 4.162 4.340 -0.001 0.000 0.207 18 L C 2.323 179.200 176.870 0.013 0.000 1.078 18 L CA 1.614 56.474 54.840 0.033 0.000 0.749 18 L CB -0.174 41.918 42.059 0.056 0.000 0.901 18 L HN 0.134 nan 8.230 nan 0.000 0.433 19 L N -0.270 120.988 121.223 0.057 0.000 2.093 19 L HA -0.230 4.110 4.340 -0.001 0.000 0.208 19 L C 2.474 179.382 176.870 0.064 0.000 1.085 19 L CA 1.441 56.300 54.840 0.032 0.000 0.755 19 L CB -0.687 41.455 42.059 0.137 0.000 0.904 19 L HN 0.507 nan 8.230 nan 0.000 0.435 20 N N 0.373 119.130 118.700 0.094 0.000 2.069 20 N HA -0.292 4.448 4.740 -0.001 0.000 0.191 20 N C 1.796 177.339 175.510 0.056 0.000 1.031 20 N CA 1.961 55.075 53.050 0.107 0.000 0.852 20 N CB 0.080 38.608 38.487 0.068 0.000 1.018 20 N HN 0.278 nan 8.380 nan 0.000 0.423 21 E N 0.413 120.611 120.200 -0.002 0.000 2.110 21 E HA -0.080 4.269 4.350 -0.001 0.000 0.193 21 E C 2.060 178.603 176.600 -0.096 0.000 0.988 21 E CA 0.847 57.227 56.400 -0.033 0.000 0.804 21 E CB -0.182 29.500 29.700 -0.029 0.000 0.745 21 E HN 0.191 nan 8.360 nan 0.000 0.458 22 V N 0.086 119.867 119.914 -0.222 0.000 2.332 22 V HA -0.251 3.869 4.120 -0.001 0.000 0.248 22 V C 1.817 177.610 176.094 -0.501 0.000 1.055 22 V CA 1.954 63.987 62.300 -0.445 0.000 1.038 22 V CB -0.587 30.776 31.823 -0.767 0.000 0.651 22 V HN 0.286 nan 8.190 nan 0.000 0.450 23 F N -0.258 119.696 119.950 0.006 0.000 2.743 23 F HA 0.120 4.647 4.527 -0.000 0.000 0.297 23 F C 2.029 177.922 175.800 0.155 0.000 1.131 23 F CA 0.595 58.647 58.000 0.087 0.000 1.426 23 F CB -0.820 38.139 39.000 -0.067 0.000 1.116 23 F HN 0.140 nan 8.300 nan 0.000 0.583 24 N N 0.365 119.167 118.700 0.170 0.000 2.207 24 N HA -0.095 4.644 4.740 -0.001 0.000 0.182 24 N C 1.732 177.282 175.510 0.067 0.000 1.020 24 N CA 0.432 53.544 53.050 0.104 0.000 0.858 24 N CB 0.037 38.545 38.487 0.037 0.000 0.991 24 N HN 0.092 nan 8.380 nan 0.000 0.427 25 K N 0.640 121.057 120.400 0.028 0.000 2.442 25 K HA -0.086 4.234 4.320 -0.001 0.000 0.199 25 K C 0.693 177.304 176.600 0.019 0.000 1.044 25 K CA 0.806 57.093 56.287 -0.001 0.000 0.941 25 K CB 0.208 32.684 32.500 -0.040 0.000 0.759 25 K HN 0.236 nan 8.250 nan 0.000 0.472 26 E N -1.041 119.214 120.200 0.093 0.000 2.472 26 E HA 0.036 4.386 4.350 -0.001 0.000 0.196 26 E C 0.941 177.509 176.600 -0.052 0.000 1.033 26 E CA 0.474 56.932 56.400 0.098 0.000 0.886 26 E CB 1.125 31.034 29.700 0.349 0.000 0.944 26 E HN 0.432 nan 8.360 nan 0.000 0.492 27 G N 0.964 109.746 108.800 -0.031 0.000 2.144 27 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.218 27 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.218 27 G C -0.278 174.517 174.900 -0.174 0.000 0.988 27 G CA -0.273 44.751 45.100 -0.125 0.000 0.659 27 G HN 0.152 nan 8.290 nan 0.000 0.522 28 Y N 0.364 120.682 120.300 0.031 0.000 2.310 28 Y HA 0.558 5.107 4.550 -0.001 0.000 0.326 28 Y C 0.911 176.782 175.900 -0.049 0.000 1.151 28 Y CA -0.419 57.687 58.100 0.009 0.000 1.195 28 Y CB 1.164 39.648 38.460 0.041 0.000 1.210 28 Y HN 0.178 nan 8.280 nan 0.000 0.483 29 Q N 2.758 122.604 119.800 0.077 0.000 2.369 29 Q HA 0.195 4.535 4.340 -0.001 0.000 0.247 29 Q C -0.587 175.209 176.000 -0.340 0.000 1.083 29 Q CA -0.460 55.261 55.803 -0.136 0.000 0.905 29 Q CB 0.296 28.981 28.738 -0.089 0.000 1.305 29 Q HN 0.794 nan 8.270 nan 0.000 0.465 30 T N 0.667 114.987 114.554 -0.390 0.000 2.902 30 T HA 0.642 4.991 4.350 -0.001 0.000 0.283 30 T C -0.440 173.843 174.700 -0.695 0.000 1.009 30 T CA -0.549 61.320 62.100 -0.385 0.000 1.051 30 T CB 0.711 69.529 68.868 -0.084 0.000 0.999 30 T HN 0.296 nan 8.240 nan 0.000 0.474 31 F N 0.106 120.076 119.950 0.033 0.000 2.611 31 F HA 0.638 5.165 4.527 -0.001 0.000 0.324 31 F C 0.403 176.218 175.800 0.025 0.000 1.061 31 F CA -1.067 56.949 58.000 0.026 0.000 0.954 31 F CB 2.373 41.382 39.000 0.016 0.000 1.301 31 F HN 0.532 nan 8.300 nan 0.000 0.482 32 Q N 0.828 120.765 119.800 0.228 0.000 2.359 32 Q HA 0.829 5.168 4.340 -0.001 0.000 0.274 32 Q C -1.481 174.586 176.000 0.110 0.000 1.074 32 Q CA -1.186 54.699 55.803 0.136 0.000 0.810 32 Q CB 3.035 31.832 28.738 0.098 0.000 1.342 32 Q HN 0.797 nan 8.270 nan 0.000 0.427 33 A N 0.527 123.397 122.820 0.083 0.000 2.475 33 A HA 0.811 5.131 4.320 -0.001 0.000 0.301 33 A C -0.561 177.055 177.584 0.053 0.000 1.059 33 A CA -0.190 51.883 52.037 0.060 0.000 0.710 33 A CB 1.586 20.615 19.000 0.048 0.000 1.288 33 A HN 0.766 nan 8.150 nan 0.000 0.408 34 A N 1.295 124.141 122.820 0.043 0.000 2.390 34 A HA 0.500 4.820 4.320 -0.001 0.000 0.232 34 A C 0.294 177.898 177.584 0.033 0.000 1.233 34 A CA 0.823 52.884 52.037 0.039 0.000 0.907 34 A CB -0.411 18.610 19.000 0.035 0.000 0.967 34 A HN 1.440 nan 8.150 nan 0.000 0.512 35 N N -4.246 114.472 118.700 0.029 0.000 2.961 35 N HA 0.369 5.108 4.740 -0.001 0.000 0.245 35 N C 0.714 176.235 175.510 0.019 0.000 1.404 35 N CA -0.013 53.051 53.050 0.023 0.000 0.880 35 N CB 0.275 38.773 38.487 0.019 0.000 1.461 35 N HN -0.087 nan 8.380 nan 0.000 0.510 36 G N -0.877 107.932 108.800 0.015 0.000 2.470 36 G HA2 -0.074 3.886 3.960 -0.001 0.000 0.220 36 G HA3 -0.074 3.886 3.960 -0.001 0.000 0.220 36 G C 1.535 176.438 174.900 0.004 0.000 1.121 36 G CA 1.672 46.778 45.100 0.009 0.000 0.766 36 G HN 0.767 nan 8.290 nan 0.000 0.553 37 L N -0.327 120.899 121.223 0.005 0.000 2.044 37 L HA 0.114 4.453 4.340 -0.001 0.000 0.205 37 L C 2.740 179.609 176.870 -0.001 0.000 1.075 37 L CA 2.382 57.223 54.840 0.001 0.000 0.747 37 L CB -1.426 40.634 42.059 0.002 0.000 0.903 37 L HN 0.390 nan 8.230 nan 0.000 0.435 38 Q N -0.194 119.609 119.800 0.004 0.000 2.050 38 Q HA -0.141 4.198 4.340 -0.001 0.000 0.202 38 Q C 2.660 178.659 176.000 -0.002 0.000 0.980 38 Q CA 1.496 57.302 55.803 0.005 0.000 0.840 38 Q CB -0.381 28.367 28.738 0.017 0.000 0.898 38 Q HN 0.805 nan 8.270 nan 0.000 0.424 39 A N 1.109 123.931 122.820 0.003 0.000 1.851 39 A HA -0.214 4.106 4.320 -0.001 0.000 0.216 39 A C 2.033 179.603 177.584 -0.022 0.000 1.195 39 A CA 1.382 53.416 52.037 -0.004 0.000 0.622 39 A CB -0.767 18.235 19.000 0.004 0.000 0.831 39 A HN 0.260 nan 8.150 nan 0.000 0.444 40 L N 0.280 121.492 121.223 -0.018 0.000 2.081 40 L HA -0.219 4.121 4.340 -0.001 0.000 0.212 40 L C 2.087 178.936 176.870 -0.037 0.000 1.080 40 L CA 2.358 57.183 54.840 -0.025 0.000 0.754 40 L CB -1.230 40.818 42.059 -0.018 0.000 0.893 40 L HN 0.553 nan 8.230 nan 0.000 0.433 41 D N -0.583 119.797 120.400 -0.034 0.000 2.084 41 D HA -0.180 4.460 4.640 -0.001 0.000 0.194 41 D C 2.278 178.535 176.300 -0.072 0.000 0.990 41 D CA 1.221 55.196 54.000 -0.042 0.000 0.826 41 D CB 0.005 40.788 40.800 -0.028 0.000 0.971 41 D HN 0.330 nan 8.370 nan 0.000 0.453 42 I N -0.173 120.344 120.570 -0.089 0.000 2.286 42 I HA -0.215 3.955 4.170 -0.001 0.000 0.248 42 I C 2.371 178.367 176.117 -0.203 0.000 1.115 42 I CA 0.480 61.678 61.300 -0.171 0.000 1.392 42 I CB -0.314 37.584 38.000 -0.170 0.000 1.065 42 I HN -0.006 nan 8.210 nan 0.000 0.418 43 V N 0.811 120.648 119.914 -0.129 0.000 2.332 43 V HA -0.288 3.832 4.120 -0.001 0.000 0.248 43 V C 2.553 178.584 176.094 -0.105 0.000 1.055 43 V CA 2.514 64.747 62.300 -0.111 0.000 1.038 43 V CB -1.026 30.758 31.823 -0.066 0.000 0.651 43 V HN 0.467 nan 8.190 nan 0.000 0.450 44 T N -0.361 114.143 114.554 -0.085 0.000 2.708 44 T HA -0.174 4.176 4.350 -0.001 0.000 0.266 44 T C 2.017 176.668 174.700 -0.080 0.000 1.037 44 T CA 1.313 63.372 62.100 -0.068 0.000 1.146 44 T CB -0.190 68.647 68.868 -0.051 0.000 0.865 44 T HN 0.312 nan 8.240 nan 0.000 0.435 45 K N 1.075 121.411 120.400 -0.107 0.000 1.991 45 K HA 0.079 4.399 4.320 -0.001 0.000 0.207 45 K C 2.273 178.780 176.600 -0.155 0.000 1.045 45 K CA 1.083 57.300 56.287 -0.116 0.000 0.937 45 K CB -0.295 32.136 32.500 -0.114 0.000 0.720 45 K HN 0.300 nan 8.250 nan 0.000 0.438 46 E N 0.360 120.399 120.200 -0.267 0.000 2.340 46 E HA 0.059 4.409 4.350 -0.001 0.000 0.194 46 E C -0.186 176.289 176.600 -0.208 0.000 0.996 46 E CA -0.044 56.150 56.400 -0.344 0.000 0.869 46 E CB 0.135 29.300 29.700 -0.892 0.000 0.835 46 E HN 0.195 nan 8.360 nan 0.000 0.493 47 R N 0.889 121.289 120.500 -0.166 0.000 3.127 47 R HA -0.134 4.206 4.340 -0.001 0.000 0.247 47 R C -2.361 173.908 176.300 -0.051 0.000 0.896 47 R CA 0.015 56.062 56.100 -0.088 0.000 0.624 47 R CB -1.608 28.660 30.300 -0.052 0.000 1.154 47 R HN 0.183 nan 8.270 nan 0.000 0.474 48 P HA -0.007 nan 4.420 nan 0.000 0.270 48 P C 0.319 177.637 177.300 0.030 0.000 1.223 48 P CA -0.163 62.959 63.100 0.037 0.000 0.785 48 P CB 0.548 32.291 31.700 0.071 0.000 0.923 49 D N -0.043 120.390 120.400 0.056 0.000 2.123 49 D HA -0.019 4.621 4.640 -0.001 0.000 0.200 49 D C 0.596 176.893 176.300 -0.005 0.000 0.976 49 D CA 1.486 55.505 54.000 0.032 0.000 0.831 49 D CB 0.156 40.993 40.800 0.062 0.000 0.974 49 D HN 0.151 nan 8.370 nan 0.000 0.469 50 L N 0.238 121.444 121.223 -0.029 0.000 2.393 50 L HA 0.375 4.714 4.340 -0.001 0.000 0.260 50 L C -1.454 175.369 176.870 -0.078 0.000 1.002 50 L CA -0.789 54.005 54.840 -0.077 0.000 0.818 50 L CB 2.578 44.547 42.059 -0.150 0.000 1.369 50 L HN -0.321 nan 8.230 nan 0.000 0.412 51 V N 4.214 124.082 119.914 -0.075 0.000 2.656 51 V HA 0.505 4.625 4.120 -0.001 0.000 0.307 51 V C -0.938 175.120 176.094 -0.060 0.000 1.051 51 V CA -0.607 61.661 62.300 -0.053 0.000 0.893 51 V CB 1.733 33.540 31.823 -0.026 0.000 0.999 51 V HN 0.491 nan 8.190 nan 0.000 0.426 52 L N 5.206 126.398 121.223 -0.052 0.000 2.297 52 L HA 0.525 4.864 4.340 -0.001 0.000 0.277 52 L C -0.531 176.357 176.870 0.031 0.000 1.040 52 L CA 0.012 54.840 54.840 -0.020 0.000 0.867 52 L CB 0.967 42.995 42.059 -0.052 0.000 1.244 52 L HN 0.623 nan 8.230 nan 0.000 0.433 53 L N 3.426 124.676 121.223 0.045 0.000 2.280 53 L HA 0.485 4.824 4.340 -0.001 0.000 0.287 53 L C -0.230 176.689 176.870 0.082 0.000 1.023 53 L CA -0.263 54.610 54.840 0.054 0.000 0.819 53 L CB 1.110 43.188 42.059 0.031 0.000 1.212 53 L HN 0.395 nan 8.230 nan 0.000 0.420 54 D N 5.128 125.583 120.400 0.090 0.000 2.358 54 D HA 0.063 4.703 4.640 -0.001 0.000 0.258 54 D C 0.738 177.084 176.300 0.077 0.000 1.223 54 D CA 0.028 54.090 54.000 0.104 0.000 0.886 54 D CB 0.855 41.715 40.800 0.099 0.000 1.120 54 D HN 0.544 nan 8.370 nan 0.000 0.482 55 M N 2.828 122.476 119.600 0.080 0.000 2.561 55 M HA 0.002 4.482 4.480 -0.001 0.000 0.238 55 M C 0.752 177.081 176.300 0.048 0.000 1.131 55 M CA 0.348 55.681 55.300 0.055 0.000 1.046 55 M CB -0.531 32.098 32.600 0.049 0.000 1.532 55 M HN 0.314 nan 8.290 nan 0.000 0.497 56 K N 1.942 122.376 120.400 0.057 0.000 2.423 56 K HA 0.495 4.814 4.320 -0.001 0.000 0.234 56 K C -1.431 175.193 176.600 0.040 0.000 1.051 56 K CA -0.033 56.282 56.287 0.046 0.000 1.021 56 K CB 0.322 32.852 32.500 0.049 0.000 1.474 56 K HN 0.174 nan 8.250 nan 0.000 0.474 57 I N 4.743 125.333 120.570 0.033 0.000 2.478 57 I HA 0.289 4.458 4.170 -0.001 0.000 0.287 57 I C -2.327 173.803 176.117 0.022 0.000 1.042 57 I CA -2.790 58.527 61.300 0.029 0.000 1.067 57 I CB 2.196 40.214 38.000 0.031 0.000 1.233 57 I HN 0.366 nan 8.210 nan 0.000 0.431 58 P HA 0.072 nan 4.420 nan 0.000 0.260 58 P C 0.905 178.213 177.300 0.013 0.000 1.185 58 P CA 0.918 64.027 63.100 0.015 0.000 0.763 58 P CB 0.538 32.246 31.700 0.013 0.000 0.776 59 G N 3.198 112.004 108.800 0.011 0.000 2.383 59 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.229 59 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.229 59 G C 0.308 175.214 174.900 0.009 0.000 1.089 59 G CA 0.024 45.130 45.100 0.009 0.000 0.640 59 G HN 0.584 nan 8.290 nan 0.000 0.510 60 M N 2.197 121.804 119.600 0.012 0.000 2.246 60 M HA 0.349 4.828 4.480 -0.001 0.000 0.350 60 M C -0.546 175.761 176.300 0.011 0.000 1.406 60 M CA 0.141 55.448 55.300 0.012 0.000 1.089 60 M CB 0.471 33.081 32.600 0.016 0.000 1.782 60 M HN 0.189 nan 8.290 nan 0.000 0.457 61 D N 3.967 124.371 120.400 0.008 0.000 2.485 61 D HA 0.275 4.915 4.640 -0.001 0.000 0.221 61 D C 1.096 177.399 176.300 0.005 0.000 1.112 61 D CA -0.033 53.970 54.000 0.005 0.000 0.911 61 D CB 0.811 41.612 40.800 0.001 0.000 1.019 61 D HN 0.795 nan 8.370 nan 0.000 0.516 62 G N 3.610 112.416 108.800 0.009 0.000 2.450 62 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.220 62 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.220 62 G C 1.523 176.425 174.900 0.003 0.000 1.130 62 G CA 0.233 45.339 45.100 0.010 0.000 0.760 62 G HN 0.570 nan 8.290 nan 0.000 0.557 63 I N 0.926 121.495 120.570 -0.001 0.000 2.361 63 I HA -0.100 4.070 4.170 -0.001 0.000 0.251 63 I C 2.565 178.678 176.117 -0.008 0.000 1.133 63 I CA 1.523 62.819 61.300 -0.007 0.000 1.413 63 I CB -0.515 37.479 38.000 -0.011 0.000 1.073 63 I HN 0.266 nan 8.210 nan 0.000 0.424 64 E N 1.993 122.189 120.200 -0.005 0.000 2.076 64 E HA -0.186 4.164 4.350 -0.001 0.000 0.190 64 E C 2.013 178.609 176.600 -0.006 0.000 0.979 64 E CA 1.102 57.498 56.400 -0.006 0.000 0.807 64 E CB -0.408 29.289 29.700 -0.005 0.000 0.761 64 E HN 0.516 nan 8.360 nan 0.000 0.454 65 I N -0.812 119.756 120.570 -0.004 0.000 2.394 65 I HA -0.107 4.063 4.170 -0.001 0.000 0.251 65 I C 2.214 178.326 176.117 -0.008 0.000 1.136 65 I CA 1.229 62.526 61.300 -0.005 0.000 1.425 65 I CB -0.509 37.490 38.000 -0.001 0.000 1.079 65 I HN 0.193 nan 8.210 nan 0.000 0.425 66 L N 0.508 121.726 121.223 -0.009 0.000 2.012 66 L HA -0.205 4.134 4.340 -0.001 0.000 0.210 66 L C 2.626 179.486 176.870 -0.017 0.000 1.073 66 L CA 1.731 56.563 54.840 -0.013 0.000 0.748 66 L CB -0.388 41.662 42.059 -0.014 0.000 0.891 66 L HN 0.237 nan 8.230 nan 0.000 0.431 67 K N -0.746 119.645 120.400 -0.015 0.000 2.147 67 K HA -0.167 4.153 4.320 -0.001 0.000 0.205 67 K C 2.158 178.749 176.600 -0.015 0.000 1.049 67 K CA 1.282 57.559 56.287 -0.015 0.000 0.936 67 K CB -0.055 32.437 32.500 -0.014 0.000 0.722 67 K HN 0.347 nan 8.250 nan 0.000 0.446 68 R N 0.284 120.775 120.500 -0.014 0.000 2.075 68 R HA 0.057 4.396 4.340 -0.001 0.000 0.226 68 R C 2.350 178.640 176.300 -0.018 0.000 1.114 68 R CA 1.113 57.204 56.100 -0.015 0.000 0.972 68 R CB -0.161 30.131 30.300 -0.013 0.000 0.869 68 R HN 0.147 nan 8.270 nan 0.000 0.437 69 M N 0.800 120.388 119.600 -0.019 0.000 2.106 69 M HA -0.213 4.267 4.480 -0.001 0.000 0.259 69 M C 1.923 178.209 176.300 -0.024 0.000 1.068 69 M CA 1.664 56.950 55.300 -0.023 0.000 1.100 69 M CB -0.227 32.358 32.600 -0.024 0.000 1.351 69 M HN -0.021 nan 8.290 nan 0.000 0.404 70 K N -0.127 120.259 120.400 -0.022 0.000 2.148 70 K HA -0.054 4.266 4.320 -0.001 0.000 0.204 70 K C 1.937 178.525 176.600 -0.019 0.000 1.050 70 K CA 1.150 57.424 56.287 -0.022 0.000 0.942 70 K CB -0.415 32.072 32.500 -0.022 0.000 0.724 70 K HN 0.274 nan 8.250 nan 0.000 0.446 71 V N 1.632 121.535 119.914 -0.018 0.000 2.591 71 V HA -0.141 3.978 4.120 -0.001 0.000 0.249 71 V C 2.230 178.314 176.094 -0.017 0.000 1.053 71 V CA 1.139 63.429 62.300 -0.016 0.000 1.068 71 V CB -0.268 31.546 31.823 -0.015 0.000 0.689 71 V HN 0.206 nan 8.190 nan 0.000 0.462 72 I N -0.035 120.523 120.570 -0.020 0.000 2.286 72 I HA -0.046 4.124 4.170 -0.001 0.000 0.245 72 I C 0.730 176.833 176.117 -0.023 0.000 1.104 72 I CA 1.255 62.541 61.300 -0.023 0.000 1.397 72 I CB 0.162 38.145 38.000 -0.027 0.000 1.072 72 I HN 0.371 nan 8.210 nan 0.000 0.417 73 D N 0.237 120.623 120.400 -0.024 0.000 2.375 73 D HA 0.206 4.846 4.640 -0.001 0.000 0.241 73 D C 0.412 176.699 176.300 -0.021 0.000 1.361 73 D CA 0.115 54.102 54.000 -0.023 0.000 0.995 73 D CB 1.062 41.845 40.800 -0.028 0.000 1.312 73 D HN 0.141 nan 8.370 nan 0.000 0.576 74 E N 2.442 122.632 120.200 -0.017 0.000 2.472 74 E HA -0.099 4.250 4.350 -0.001 0.000 0.200 74 E C 0.875 177.465 176.600 -0.016 0.000 1.046 74 E CA 1.049 57.439 56.400 -0.016 0.000 0.871 74 E CB -0.856 28.835 29.700 -0.014 0.000 0.806 74 E HN 0.713 nan 8.360 nan 0.000 0.533 75 N N -0.994 117.698 118.700 -0.014 0.000 2.236 75 N HA 0.241 4.981 4.740 -0.001 0.000 0.196 75 N C 0.311 175.812 175.510 -0.014 0.000 1.114 75 N CA -0.290 52.754 53.050 -0.011 0.000 0.859 75 N CB 0.801 39.285 38.487 -0.004 0.000 0.982 75 N HN 0.409 nan 8.380 nan 0.000 0.493 76 I N 1.825 122.382 120.570 -0.020 0.000 2.529 76 I HA 0.100 4.269 4.170 -0.001 0.000 0.284 76 I C -0.289 175.805 176.117 -0.038 0.000 1.082 76 I CA -0.371 60.913 61.300 -0.026 0.000 1.406 76 I CB 0.384 38.368 38.000 -0.028 0.000 1.405 76 I HN -0.003 nan 8.210 nan 0.000 0.548 77 R N 5.986 126.457 120.500 -0.048 0.000 2.589 77 R HA 0.658 4.998 4.340 -0.001 0.000 0.293 77 R C -1.251 174.999 176.300 -0.085 0.000 0.963 77 R CA -0.766 55.289 56.100 -0.075 0.000 0.905 77 R CB 1.839 32.084 30.300 -0.091 0.000 1.144 77 R HN 0.365 nan 8.270 nan 0.000 0.459 78 V N 3.628 123.485 119.914 -0.096 0.000 2.823 78 V HA 0.569 4.689 4.120 -0.001 0.000 0.312 78 V C 0.017 176.053 176.094 -0.096 0.000 1.072 78 V CA -0.805 61.448 62.300 -0.078 0.000 0.937 78 V CB 2.618 34.411 31.823 -0.051 0.000 1.013 78 V HN 0.577 nan 8.190 nan 0.000 0.430 79 I N 4.925 125.462 120.570 -0.055 0.000 2.439 79 I HA 0.482 4.652 4.170 -0.001 0.000 0.285 79 I C -0.235 175.913 176.117 0.052 0.000 1.021 79 I CA -0.458 60.836 61.300 -0.010 0.000 1.091 79 I CB 1.681 39.725 38.000 0.073 0.000 1.242 79 I HN 0.626 nan 8.210 nan 0.000 0.439 80 I N 3.821 124.428 120.570 0.062 0.000 2.499 80 I HA 0.537 4.707 4.170 -0.001 0.000 0.296 80 I C -0.671 175.555 176.117 0.181 0.000 0.992 80 I CA -0.517 60.842 61.300 0.099 0.000 1.297 80 I CB 1.412 39.453 38.000 0.070 0.000 1.410 80 I HN 0.499 nan 8.210 nan 0.000 0.507 81 M N 6.164 125.879 119.600 0.192 0.000 2.114 81 M HA 0.340 4.820 4.480 -0.001 0.000 0.332 81 M C -0.009 176.426 176.300 0.225 0.000 1.014 81 M CA -0.548 54.910 55.300 0.263 0.000 0.956 81 M CB 1.670 34.443 32.600 0.287 0.000 1.551 81 M HN 0.804 nan 8.290 nan 0.000 0.427 82 T N 0.014 114.730 114.554 0.271 0.000 2.897 82 T HA 0.775 5.124 4.350 -0.001 0.000 0.278 82 T C 0.061 174.887 174.700 0.211 0.000 0.981 82 T CA -0.928 61.294 62.100 0.204 0.000 0.973 82 T CB 1.664 70.642 68.868 0.183 0.000 1.092 82 T HN 0.689 nan 8.240 nan 0.000 0.543 83 A N 1.458 124.379 122.820 0.168 0.000 2.654 83 A HA 0.560 4.880 4.320 -0.001 0.000 0.345 83 A C -0.490 177.255 177.584 0.267 0.000 1.368 83 A CA -0.733 51.415 52.037 0.185 0.000 0.895 83 A CB -1.236 17.835 19.000 0.119 0.000 1.143 83 A HN 1.007 nan 8.150 nan 0.000 0.490 84 Y N -0.041 120.314 120.300 0.091 0.000 3.091 84 Y HA -0.186 4.364 4.550 -0.000 0.000 0.189 84 Y C 1.232 177.179 175.900 0.079 0.000 1.520 84 Y CA 0.881 59.032 58.100 0.085 0.000 1.121 84 Y CB -1.409 37.081 38.460 0.050 0.000 1.411 84 Y HN 1.708 nan 8.280 nan 0.000 0.459 85 G N 2.411 111.239 108.800 0.046 0.000 2.877 85 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.333 85 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.333 85 G C -0.026 174.810 174.900 -0.106 0.000 0.173 85 G CA 0.480 45.539 45.100 -0.069 0.000 1.236 85 G HN 0.582 nan 8.290 nan 0.000 0.416 86 E N 2.906 123.035 120.200 -0.119 0.000 2.129 86 E HA 0.235 4.584 4.350 -0.001 0.000 0.268 86 E C 1.787 178.320 176.600 -0.112 0.000 0.900 86 E CA -0.688 55.663 56.400 -0.080 0.000 0.755 86 E CB 0.941 30.619 29.700 -0.037 0.000 1.117 86 E HN 0.563 nan 8.360 nan 0.000 0.410 87 L N 3.730 124.898 121.223 -0.092 0.000 2.034 87 L HA -0.232 4.108 4.340 -0.001 0.000 0.217 87 L C 1.347 178.170 176.870 -0.078 0.000 1.077 87 L CA 2.079 56.866 54.840 -0.088 0.000 0.769 87 L CB -0.473 41.548 42.059 -0.063 0.000 0.890 87 L HN 0.386 nan 8.230 nan 0.000 0.435 88 D N -0.372 119.993 120.400 -0.059 0.000 2.149 88 D HA -0.165 4.474 4.640 -0.001 0.000 0.201 88 D C 2.230 178.497 176.300 -0.054 0.000 0.972 88 D CA 1.790 55.762 54.000 -0.048 0.000 0.835 88 D CB -0.035 40.745 40.800 -0.033 0.000 0.966 88 D HN 0.554 nan 8.370 nan 0.000 0.476 89 M N 0.911 120.474 119.600 -0.061 0.000 2.099 89 M HA -0.121 4.359 4.480 -0.001 0.000 0.262 89 M C 2.174 178.425 176.300 -0.083 0.000 1.067 89 M CA 1.265 56.530 55.300 -0.059 0.000 1.124 89 M CB 0.008 32.577 32.600 -0.053 0.000 1.353 89 M HN -0.103 nan 8.290 nan 0.000 0.410 90 I N 0.315 120.805 120.570 -0.132 0.000 2.208 90 I HA -0.307 3.862 4.170 -0.001 0.000 0.245 90 I C 2.523 178.578 176.117 -0.104 0.000 1.097 90 I CA 1.338 62.535 61.300 -0.172 0.000 1.363 90 I CB -0.512 37.301 38.000 -0.311 0.000 1.051 90 I HN 0.433 nan 8.210 nan 0.000 0.413 91 Q N 1.302 121.052 119.800 -0.084 0.000 2.046 91 Q HA -0.205 4.134 4.340 -0.001 0.000 0.200 91 Q C 1.948 177.920 176.000 -0.047 0.000 0.975 91 Q CA 1.758 57.526 55.803 -0.058 0.000 0.836 91 Q CB -0.101 28.608 28.738 -0.047 0.000 0.896 91 Q HN 0.455 nan 8.270 nan 0.000 0.428 92 E N -0.480 119.694 120.200 -0.044 0.000 2.106 92 E HA -0.157 4.193 4.350 -0.001 0.000 0.192 92 E C 1.953 178.532 176.600 -0.036 0.000 0.984 92 E CA 1.192 57.571 56.400 -0.035 0.000 0.806 92 E CB -0.139 29.544 29.700 -0.030 0.000 0.750 92 E HN 0.507 nan 8.360 nan 0.000 0.458 93 S N 1.306 116.981 115.700 -0.042 0.000 2.368 93 S HA -0.240 4.229 4.470 -0.001 0.000 0.225 93 S C 1.994 176.568 174.600 -0.043 0.000 1.030 93 S CA 1.431 59.607 58.200 -0.040 0.000 0.999 93 S CB -0.144 63.032 63.200 -0.040 0.000 0.844 93 S HN 0.104 nan 8.310 nan 0.000 0.459 94 K N 1.028 121.401 120.400 -0.046 0.000 2.032 94 K HA -0.154 4.165 4.320 -0.001 0.000 0.209 94 K C 2.237 178.814 176.600 -0.037 0.000 1.048 94 K CA 1.785 58.046 56.287 -0.043 0.000 0.927 94 K CB -0.264 32.213 32.500 -0.039 0.000 0.712 94 K HN 0.569 nan 8.250 nan 0.000 0.441 95 E N 0.420 120.600 120.200 -0.034 0.000 2.085 95 E HA -0.183 4.167 4.350 -0.001 0.000 0.194 95 E C 1.889 178.472 176.600 -0.028 0.000 0.994 95 E CA 1.379 57.762 56.400 -0.028 0.000 0.801 95 E CB -0.054 29.631 29.700 -0.025 0.000 0.743 95 E HN 0.302 nan 8.360 nan 0.000 0.453 96 L N -0.916 120.288 121.223 -0.031 0.000 2.465 96 L HA 0.017 4.356 4.340 -0.001 0.000 0.224 96 L C 1.515 178.364 176.870 -0.035 0.000 1.145 96 L CA 0.677 55.499 54.840 -0.030 0.000 0.834 96 L CB -0.062 41.980 42.059 -0.028 0.000 0.944 96 L HN 0.404 nan 8.230 nan 0.000 0.451 97 G N -0.853 107.922 108.800 -0.042 0.000 2.168 97 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.197 97 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.197 97 G C 0.387 175.244 174.900 -0.071 0.000 0.997 97 G CA -0.223 44.847 45.100 -0.050 0.000 0.658 97 G HN 0.458 nan 8.290 nan 0.000 0.513 98 A N 0.154 122.932 122.820 -0.070 0.000 2.520 98 A HA 0.590 4.909 4.320 -0.001 0.000 0.235 98 A C 1.554 179.054 177.584 -0.140 0.000 1.065 98 A CA 0.717 52.699 52.037 -0.092 0.000 0.764 98 A CB 0.260 19.220 19.000 -0.067 0.000 1.002 98 A HN 0.713 nan 8.150 nan 0.000 0.502 99 L N 1.119 122.207 121.223 -0.225 0.000 2.044 99 L HA 0.118 4.458 4.340 -0.001 0.000 0.205 99 L C 1.571 178.260 176.870 -0.302 0.000 1.075 99 L CA 2.413 57.017 54.840 -0.394 0.000 0.747 99 L CB -1.148 40.428 42.059 -0.805 0.000 0.903 99 L HN 0.958 nan 8.230 nan 0.000 0.435 100 T N -2.909 111.502 114.554 -0.239 0.000 2.653 100 T HA 0.430 4.780 4.350 -0.001 0.000 0.306 100 T C -1.829 172.758 174.700 -0.189 0.000 1.426 100 T CA -0.476 61.500 62.100 -0.207 0.000 1.008 100 T CB 0.898 69.584 68.868 -0.303 0.000 1.692 100 T HN 0.448 nan 8.240 nan 0.000 0.483 101 H N -0.262 118.564 119.070 -0.407 0.000 2.806 101 H HA 0.764 5.320 4.556 -0.001 0.000 0.367 101 H C -2.017 173.016 175.328 -0.490 0.000 1.136 101 H CA -0.758 55.112 56.048 -0.296 0.000 1.178 101 H CB 0.910 30.583 29.762 -0.148 0.000 1.718 101 H HN 0.392 nan 8.280 nan 0.000 0.540 102 F N 1.789 121.663 119.950 -0.126 0.000 2.551 102 F HA 0.737 5.264 4.527 -0.000 0.000 0.316 102 F C 0.040 175.895 175.800 0.091 0.000 1.089 102 F CA -0.435 57.489 58.000 -0.127 0.000 0.915 102 F CB 2.351 41.353 39.000 0.003 0.000 1.186 102 F HN 0.898 nan 8.300 nan 0.000 0.456 103 A N 3.101 126.092 122.820 0.285 0.000 2.306 103 A HA 0.777 5.096 4.320 -0.001 0.000 0.330 103 A C -0.654 177.152 177.584 0.370 0.000 1.146 103 A CA -0.827 51.410 52.037 0.334 0.000 0.827 103 A CB 0.924 20.082 19.000 0.264 0.000 1.178 103 A HN 0.741 nan 8.150 nan 0.000 0.490 104 K N 1.569 122.144 120.400 0.291 0.000 2.156 104 K HA 0.511 4.831 4.320 -0.001 0.000 0.254 104 K C -2.664 173.989 176.600 0.090 0.000 0.950 104 K CA -1.728 54.611 56.287 0.086 0.000 0.849 104 K CB 1.094 33.570 32.500 -0.040 0.000 1.100 104 K HN 0.480 nan 8.250 nan 0.000 0.434 105 P HA 0.064 nan 4.420 nan 0.000 0.271 105 P C -0.830 176.411 177.300 -0.098 0.000 1.216 105 P CA -0.170 62.800 63.100 -0.217 0.000 0.771 105 P CB 0.196 31.796 31.700 -0.168 0.000 0.864 106 F N -0.296 119.694 119.950 0.067 0.000 2.457 106 F HA 0.568 5.095 4.527 -0.001 0.000 0.330 106 F C 0.126 175.931 175.800 0.008 0.000 1.069 106 F CA -2.105 55.926 58.000 0.051 0.000 1.009 106 F CB -0.076 38.940 39.000 0.026 0.000 1.276 106 F HN 0.084 nan 8.300 nan 0.000 0.492 107 D N 1.157 121.767 120.400 0.350 0.000 2.428 107 D HA 0.213 4.853 4.640 -0.001 0.000 0.221 107 D C 0.854 177.197 176.300 0.072 0.000 1.123 107 D CA -0.118 53.982 54.000 0.166 0.000 0.869 107 D CB 0.477 41.335 40.800 0.096 0.000 1.032 107 D HN 0.609 nan 8.370 nan 0.000 0.506 108 I N 2.944 123.580 120.570 0.110 0.000 2.264 108 I HA -0.246 3.924 4.170 -0.001 0.000 0.248 108 I C 1.641 177.664 176.117 -0.157 0.000 1.111 108 I CA 1.154 62.416 61.300 -0.063 0.000 1.382 108 I CB 0.187 38.201 38.000 0.023 0.000 1.060 108 I HN 0.446 nan 8.210 nan 0.000 0.418 109 D N 0.122 120.473 120.400 -0.082 0.000 2.117 109 D HA -0.255 4.385 4.640 -0.001 0.000 0.197 109 D C 1.936 178.180 176.300 -0.092 0.000 0.987 109 D CA 1.718 55.670 54.000 -0.080 0.000 0.829 109 D CB -0.301 40.477 40.800 -0.037 0.000 0.961 109 D HN 0.634 nan 8.370 nan 0.000 0.460 110 E N 1.143 121.288 120.200 -0.091 0.000 2.150 110 E HA -0.144 4.206 4.350 -0.001 0.000 0.193 110 E C 2.212 178.652 176.600 -0.266 0.000 0.985 110 E CA 0.663 57.009 56.400 -0.089 0.000 0.814 110 E CB -0.150 29.556 29.700 0.009 0.000 0.752 110 E HN 0.177 nan 8.360 nan 0.000 0.466 111 I N 1.059 121.331 120.570 -0.497 0.000 2.202 111 I HA -0.190 3.980 4.170 -0.001 0.000 0.242 111 I C 2.814 178.786 176.117 -0.242 0.000 1.091 111 I CA 1.182 62.021 61.300 -0.769 0.000 1.368 111 I CB -1.047 36.471 38.000 -0.802 0.000 1.058 111 I HN 0.211 nan 8.210 nan 0.000 0.410 112 R N 1.059 121.478 120.500 -0.135 0.000 2.082 112 R HA -0.219 4.121 4.340 -0.001 0.000 0.234 112 R C 2.006 178.349 176.300 0.072 0.000 1.136 112 R CA 2.293 58.405 56.100 0.020 0.000 0.935 112 R CB -0.172 30.058 30.300 -0.118 0.000 0.842 112 R HN 0.294 nan 8.270 nan 0.000 0.430 113 D N -0.098 120.299 120.400 -0.004 0.000 2.123 113 D HA -0.161 4.479 4.640 -0.001 0.000 0.196 113 D C 1.691 177.997 176.300 0.010 0.000 0.992 113 D CA 1.594 55.599 54.000 0.008 0.000 0.833 113 D CB -0.299 40.497 40.800 -0.007 0.000 0.954 113 D HN 0.372 nan 8.370 nan 0.000 0.455 114 A N 0.505 123.342 122.820 0.028 0.000 1.877 114 A HA -0.158 4.161 4.320 -0.001 0.000 0.216 114 A C 2.465 180.114 177.584 0.109 0.000 1.186 114 A CA 2.313 54.407 52.037 0.095 0.000 0.620 114 A CB -0.999 18.269 19.000 0.447 0.000 0.822 114 A HN 0.252 nan 8.150 nan 0.000 0.443 115 V N -1.839 118.147 119.914 0.120 0.000 2.515 115 V HA -0.154 3.966 4.120 -0.001 0.000 0.250 115 V C 1.939 178.092 176.094 0.097 0.000 1.058 115 V CA 2.382 64.719 62.300 0.061 0.000 1.064 115 V CB -0.792 30.857 31.823 -0.291 0.000 0.675 115 V HN 0.499 nan 8.190 nan 0.000 0.461 116 K N 0.876 121.362 120.400 0.143 0.000 2.147 116 K HA -0.152 4.168 4.320 -0.001 0.000 0.205 116 K C 2.276 178.934 176.600 0.098 0.000 1.049 116 K CA 1.861 58.263 56.287 0.191 0.000 0.936 116 K CB -0.206 32.400 32.500 0.176 0.000 0.722 116 K HN 0.702 nan 8.250 nan 0.000 0.446 117 K N -0.096 120.302 120.400 -0.004 0.000 2.116 117 K HA -0.113 4.206 4.320 -0.001 0.000 0.203 117 K C 1.445 177.995 176.600 -0.084 0.000 1.052 117 K CA 1.135 57.358 56.287 -0.106 0.000 0.952 117 K CB 0.001 32.342 32.500 -0.265 0.000 0.729 117 K HN 0.020 nan 8.250 nan 0.000 0.446 118 Y N 0.132 120.462 120.300 0.050 0.000 2.365 118 Y HA 0.119 4.668 4.550 -0.001 0.000 0.293 118 Y C 0.735 176.655 175.900 0.033 0.000 1.119 118 Y CA 0.252 58.371 58.100 0.031 0.000 1.203 118 Y CB 0.379 38.849 38.460 0.016 0.000 1.026 118 Y HN 0.032 nan 8.280 nan 0.000 0.549 119 L N 2.472 123.816 121.223 0.201 0.000 2.637 119 L HA 0.450 4.790 4.340 -0.001 0.000 0.241 119 L C -2.752 174.267 176.870 0.248 0.000 1.398 119 L CA -2.458 52.496 54.840 0.190 0.000 0.895 119 L CB 0.217 42.359 42.059 0.138 0.000 1.183 119 L HN -0.233 nan 8.230 nan 0.000 0.497 120 P HA 0.148 nan 4.420 nan 0.000 0.267 120 P C 0.369 177.711 177.300 0.070 0.000 1.205 120 P CA 0.234 63.400 63.100 0.110 0.000 0.765 120 P CB 0.565 32.303 31.700 0.062 0.000 0.828 121 L N 0.000 121.218 121.223 -0.008 0.000 2.949 121 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 121 L CA 0.000 54.768 54.840 -0.120 0.000 0.813 121 L CB 0.000 41.891 42.059 -0.280 0.000 0.961 121 L HN 0.000 nan 8.230 nan 0.000 0.502