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 1o71_1_B DATA FIRST_RESID 1 DATA SEQUENCE ALAGTIIAGA SLTFQVLDKV LEELGKVSRK IAVGIDNESG GTWTALNAYF DATA SEQUENCE RSGTTDVILP EFVPNTKALL YSGRKDTGPV ATGAVAAFAY YMSSGNTLGV DATA SEQUENCE MFSVPFDYNW YSNWWDVKIY SGKRRADQGM YEDLYYGNPY RGDNGWHEKN DATA SEQUENCE LGYGLRMKGI MTSAGEAKMQ IKISR 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.590 177.584 0.011 0.000 1.274 1 A CA 0.000 52.039 52.037 0.003 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 L N 1.379 122.605 121.223 0.005 0.000 2.068 2 L HA 0.167 4.653 4.340 0.243 0.000 0.204 2 L C 1.829 178.714 176.870 0.024 0.000 1.076 2 L CA 1.360 56.208 54.840 0.013 0.000 0.753 2 L CB -0.388 41.674 42.059 0.004 0.000 0.910 2 L HN 0.919 nan 8.230 nan 0.000 0.439 3 A N 0.207 123.032 122.820 0.008 0.000 2.520 3 A HA 0.388 4.854 4.320 0.243 0.000 0.245 3 A C 1.195 178.813 177.584 0.056 0.000 1.072 3 A CA 0.667 52.715 52.037 0.018 0.000 0.761 3 A CB -0.250 18.721 19.000 -0.048 0.000 1.004 3 A HN 0.633 nan 8.150 nan 0.000 0.499 4 G N 1.999 110.874 108.800 0.124 0.000 2.159 4 G HA2 -0.132 3.974 3.960 0.243 0.000 0.227 4 G HA3 -0.132 3.974 3.960 0.243 0.000 0.227 4 G C 0.292 175.260 174.900 0.113 0.000 0.986 4 G CA 0.356 45.541 45.100 0.142 0.000 0.651 4 G HN 1.177 nan 8.290 nan 0.000 0.523 5 T N 0.690 115.304 114.554 0.100 0.000 2.926 5 T HA 0.742 5.238 4.350 0.243 0.000 0.289 5 T C 0.314 175.068 174.700 0.090 0.000 1.054 5 T CA -0.006 62.146 62.100 0.086 0.000 1.015 5 T CB 2.039 70.944 68.868 0.062 0.000 1.167 5 T HN 0.958 nan 8.240 nan 0.000 0.526 6 I N 0.084 120.701 120.570 0.079 0.000 2.693 6 I HA 0.848 5.164 4.170 0.243 0.000 0.303 6 I C -0.822 175.324 176.117 0.048 0.000 1.025 6 I CA -1.380 59.960 61.300 0.068 0.000 1.086 6 I CB 1.698 39.741 38.000 0.071 0.000 1.268 6 I HN 0.734 nan 8.210 nan 0.000 0.440 7 I N 0.608 121.200 120.570 0.037 0.000 3.279 7 I HA 0.821 5.137 4.170 0.243 0.000 0.315 7 I C -0.073 176.053 176.117 0.015 0.000 1.187 7 I CA -1.362 59.955 61.300 0.027 0.000 0.953 7 I CB 1.881 39.900 38.000 0.032 0.000 1.279 7 I HN 0.751 nan 8.210 nan 0.000 0.465 8 A N 1.361 124.187 122.820 0.011 0.000 2.524 8 A HA 0.410 4.876 4.320 0.243 0.000 0.250 8 A C 1.378 178.964 177.584 0.004 0.000 1.078 8 A CA 0.483 52.520 52.037 0.001 0.000 0.761 8 A CB -0.208 18.794 19.000 0.002 0.000 1.012 8 A HN 1.133 nan 8.150 nan 0.000 0.500 9 G N 2.129 110.923 108.800 -0.009 0.000 2.503 9 G HA2 -0.097 4.009 3.960 0.243 0.000 0.221 9 G HA3 -0.097 4.009 3.960 0.243 0.000 0.221 9 G C 1.382 176.291 174.900 0.014 0.000 1.131 9 G CA 1.352 46.451 45.100 -0.002 0.000 0.756 9 G HN 1.341 nan 8.290 nan 0.000 0.572 10 A N 0.643 123.467 122.820 0.007 0.000 2.206 10 A HA 0.247 4.713 4.320 0.243 0.000 0.211 10 A C 2.459 180.054 177.584 0.018 0.000 1.158 10 A CA 1.705 53.748 52.037 0.009 0.000 0.761 10 A CB -0.212 18.787 19.000 -0.001 0.000 0.801 10 A HN 0.621 nan 8.150 nan 0.000 0.473 11 S N -0.998 114.715 115.700 0.023 0.000 2.548 11 S HA 0.215 4.831 4.470 0.243 0.000 0.215 11 S C 0.434 175.062 174.600 0.046 0.000 0.976 11 S CA -0.309 57.908 58.200 0.029 0.000 0.908 11 S CB -0.508 62.706 63.200 0.024 0.000 0.781 11 S HN 0.338 nan 8.310 nan 0.000 0.519 12 L N 4.169 125.427 121.223 0.058 0.000 2.500 12 L HA 0.448 4.934 4.340 0.243 0.000 0.272 12 L C 0.070 177.010 176.870 0.116 0.000 1.149 12 L CA 0.814 55.704 54.840 0.085 0.000 0.897 12 L CB 0.064 42.179 42.059 0.094 0.000 1.178 12 L HN 0.474 nan 8.230 nan 0.000 0.473 13 T N 1.046 115.681 114.554 0.136 0.000 2.812 13 T HA 0.376 4.872 4.350 0.243 0.000 0.294 13 T C 0.751 175.623 174.700 0.287 0.000 1.159 13 T CA -0.557 61.659 62.100 0.192 0.000 1.008 13 T CB 0.423 69.368 68.868 0.129 0.000 1.289 13 T HN 0.204 nan 8.240 nan 0.000 0.514 14 F N 0.517 120.491 119.950 0.040 0.000 2.365 14 F HA 0.102 4.763 4.527 0.223 0.000 0.300 14 F C 2.673 178.475 175.800 0.003 0.000 1.090 14 F CA 0.833 58.842 58.000 0.015 0.000 1.408 14 F CB -0.615 38.397 39.000 0.020 0.000 1.060 14 F HN 0.729 nan 8.300 nan 0.000 0.534 15 Q N -0.142 119.762 119.800 0.173 0.000 2.016 15 Q HA -0.142 4.344 4.340 0.243 0.000 0.200 15 Q C 2.295 178.318 176.000 0.040 0.000 0.978 15 Q CA 1.785 57.638 55.803 0.083 0.000 0.833 15 Q CB -0.147 28.633 28.738 0.070 0.000 0.895 15 Q HN 0.201 nan 8.270 nan 0.000 0.427 16 V N 1.248 121.191 119.914 0.048 0.000 2.287 16 V HA -0.312 3.954 4.120 0.243 0.000 0.248 16 V C 2.330 178.419 176.094 -0.009 0.000 1.053 16 V CA 1.714 64.029 62.300 0.024 0.000 1.027 16 V CB -0.575 31.271 31.823 0.040 0.000 0.646 16 V HN 0.415 nan 8.190 nan 0.000 0.447 17 L N -0.327 120.878 121.223 -0.030 0.000 2.083 17 L HA -0.212 4.274 4.340 0.243 0.000 0.209 17 L C 2.281 179.072 176.870 -0.131 0.000 1.083 17 L CA 2.054 56.830 54.840 -0.108 0.000 0.752 17 L CB -0.629 41.300 42.059 -0.217 0.000 0.899 17 L HN 0.392 nan 8.230 nan 0.000 0.433 18 D N 0.002 120.334 120.400 -0.113 0.000 2.144 18 D HA -0.162 4.624 4.640 0.243 0.000 0.200 18 D C 2.149 178.412 176.300 -0.062 0.000 0.978 18 D CA 0.964 54.906 54.000 -0.097 0.000 0.833 18 D CB 0.219 40.983 40.800 -0.060 0.000 0.961 18 D HN 0.116 nan 8.370 nan 0.000 0.470 19 K N -0.373 120.003 120.400 -0.040 0.000 2.211 19 K HA -0.060 4.406 4.320 0.243 0.000 0.203 19 K C 1.905 178.482 176.600 -0.039 0.000 1.050 19 K CA 0.451 56.720 56.287 -0.029 0.000 0.945 19 K CB 0.203 32.695 32.500 -0.013 0.000 0.732 19 K HN 0.097 nan 8.250 nan 0.000 0.451 20 V N 1.675 121.558 119.914 -0.052 0.000 2.379 20 V HA -0.206 4.060 4.120 0.243 0.000 0.245 20 V C 2.131 178.180 176.094 -0.074 0.000 1.044 20 V CA 1.407 63.671 62.300 -0.060 0.000 1.036 20 V CB -0.351 31.431 31.823 -0.068 0.000 0.664 20 V HN 0.275 nan 8.190 nan 0.000 0.453 21 L N -0.184 120.987 121.223 -0.086 0.000 2.046 21 L HA -0.217 4.269 4.340 0.243 0.000 0.208 21 L C 2.612 179.445 176.870 -0.062 0.000 1.077 21 L CA 1.901 56.689 54.840 -0.086 0.000 0.747 21 L CB -0.523 41.477 42.059 -0.097 0.000 0.896 21 L HN 0.425 nan 8.230 nan 0.000 0.432 22 E N 0.331 120.500 120.200 -0.051 0.000 2.051 22 E HA -0.303 4.193 4.350 0.243 0.000 0.192 22 E C 2.073 178.650 176.600 -0.038 0.000 0.991 22 E CA 1.457 57.834 56.400 -0.038 0.000 0.799 22 E CB 0.012 29.694 29.700 -0.030 0.000 0.748 22 E HN 0.444 nan 8.360 nan 0.000 0.449 23 E N 0.462 120.638 120.200 -0.040 0.000 2.147 23 E HA -0.229 4.267 4.350 0.243 0.000 0.199 23 E C 2.160 178.732 176.600 -0.047 0.000 1.005 23 E CA 1.065 57.441 56.400 -0.040 0.000 0.810 23 E CB -0.152 29.523 29.700 -0.040 0.000 0.736 23 E HN 0.323 nan 8.360 nan 0.000 0.460 24 L N -0.017 121.171 121.223 -0.057 0.000 2.353 24 L HA -0.026 4.459 4.340 0.243 0.000 0.220 24 L C 1.268 178.108 176.870 -0.049 0.000 1.133 24 L CA 0.598 55.401 54.840 -0.063 0.000 0.798 24 L CB -0.650 41.366 42.059 -0.072 0.000 0.922 24 L HN 0.429 nan 8.230 nan 0.000 0.445 25 G N -0.106 108.670 108.800 -0.039 0.000 2.712 25 G HA2 -0.187 3.919 3.960 0.243 0.000 0.683 25 G HA3 -0.187 3.919 3.960 0.243 0.000 0.683 25 G C -0.703 174.183 174.900 -0.024 0.000 1.320 25 G CA -0.922 44.160 45.100 -0.030 0.000 0.847 25 G HN -0.008 nan 8.290 nan 0.000 0.553 26 K N 0.099 120.489 120.400 -0.017 0.000 2.110 26 K HA 0.458 4.924 4.320 0.243 0.000 0.260 26 K C 0.002 176.601 176.600 -0.002 0.000 1.126 26 K CA -0.090 56.191 56.287 -0.009 0.000 1.005 26 K CB 0.581 33.078 32.500 -0.006 0.000 1.336 26 K HN 1.133 nan 8.250 nan 0.000 0.369 27 V N 1.712 121.627 119.914 0.001 0.000 2.638 27 V HA 0.121 4.387 4.120 0.243 0.000 0.306 27 V C 1.291 177.406 176.094 0.034 0.000 1.052 27 V CA -0.378 61.931 62.300 0.015 0.000 0.885 27 V CB 1.984 33.809 31.823 0.003 0.000 0.999 27 V HN 0.767 nan 8.190 nan 0.000 0.424 28 S N 6.091 121.828 115.700 0.062 0.000 2.465 28 S HA 0.098 4.714 4.470 0.243 0.000 0.241 28 S C 0.748 175.411 174.600 0.106 0.000 1.000 28 S CA 0.606 58.858 58.200 0.086 0.000 0.964 28 S CB -0.116 63.162 63.200 0.129 0.000 0.763 28 S HN 0.698 nan 8.310 nan 0.000 0.512 29 R N 1.434 121.998 120.500 0.108 0.000 2.515 29 R HA 0.546 5.032 4.340 0.243 0.000 0.291 29 R C -0.868 175.478 176.300 0.076 0.000 1.046 29 R CA -0.347 55.825 56.100 0.121 0.000 0.914 29 R CB 1.916 32.321 30.300 0.176 0.000 1.191 29 R HN 0.685 nan 8.270 nan 0.000 0.435 30 K N 1.492 121.920 120.400 0.047 0.000 2.617 30 K HA 0.584 5.050 4.320 0.243 0.000 0.293 30 K C -1.273 175.289 176.600 -0.064 0.000 1.034 30 K CA -0.932 55.352 56.287 -0.005 0.000 0.884 30 K CB 2.072 34.553 32.500 -0.031 0.000 1.541 30 K HN 0.395 nan 8.250 nan 0.000 0.409 31 I N -0.035 120.445 120.570 -0.149 0.000 2.775 31 I HA 0.606 4.922 4.170 0.243 0.000 0.295 31 I C -1.840 174.115 176.117 -0.271 0.000 1.287 31 I CA -0.695 60.453 61.300 -0.254 0.000 1.029 31 I CB 2.344 40.072 38.000 -0.453 0.000 1.282 31 I HN 0.949 nan 8.210 nan 0.000 0.426 32 A N 6.983 129.657 122.820 -0.244 0.000 2.304 32 A HA 0.761 5.226 4.320 0.243 0.000 0.314 32 A C -1.350 176.129 177.584 -0.176 0.000 1.187 32 A CA -0.456 51.465 52.037 -0.194 0.000 0.810 32 A CB 1.322 20.218 19.000 -0.173 0.000 1.183 32 A HN 0.410 nan 8.150 nan 0.000 0.487 33 V N 1.539 121.401 119.914 -0.088 0.000 2.513 33 V HA 0.818 5.084 4.120 0.243 0.000 0.299 33 V C 0.636 176.777 176.094 0.079 0.000 1.035 33 V CA -0.096 62.216 62.300 0.019 0.000 0.889 33 V CB 1.900 33.832 31.823 0.183 0.000 0.988 33 V HN 1.179 nan 8.190 nan 0.000 0.440 34 G N 4.095 112.945 108.800 0.084 0.000 2.723 34 G HA2 0.731 4.837 3.960 0.243 0.000 0.295 34 G HA3 0.731 4.837 3.960 0.243 0.000 0.295 34 G C -1.217 173.774 174.900 0.151 0.000 1.464 34 G CA -0.365 44.800 45.100 0.109 0.000 1.012 34 G HN 0.595 nan 8.290 nan 0.000 0.522 35 I N 2.419 123.102 120.570 0.188 0.000 2.448 35 I HA 0.187 4.503 4.170 0.243 0.000 0.281 35 I C -1.065 175.175 176.117 0.206 0.000 1.027 35 I CA -0.761 60.679 61.300 0.233 0.000 1.111 35 I CB 2.072 40.258 38.000 0.310 0.000 1.236 35 I HN 0.370 nan 8.210 nan 0.000 0.452 36 D N 5.926 126.428 120.400 0.171 0.000 2.316 36 D HA 0.041 4.827 4.640 0.243 0.000 0.245 36 D C -0.184 176.152 176.300 0.060 0.000 1.171 36 D CA -0.072 53.982 54.000 0.089 0.000 0.856 36 D CB 0.723 41.573 40.800 0.084 0.000 1.090 36 D HN 0.350 nan 8.370 nan 0.000 0.476 37 N N 3.527 122.128 118.700 -0.167 0.000 2.420 37 N HA 0.099 4.984 4.740 0.243 0.000 0.249 37 N C -0.754 174.585 175.510 -0.285 0.000 1.033 37 N CA -0.056 52.701 53.050 -0.488 0.000 0.944 37 N CB 0.612 38.220 38.487 -1.464 0.000 1.113 37 N HN 0.281 nan 8.380 nan 0.000 0.502 38 E N 1.709 121.843 120.200 -0.110 0.000 3.306 38 E HA 0.052 4.548 4.350 0.243 0.000 0.197 38 E C 0.369 176.967 176.600 -0.004 0.000 0.980 38 E CA 0.035 56.400 56.400 -0.059 0.000 1.259 38 E CB -0.056 29.640 29.700 -0.006 0.000 1.112 38 E HN 0.697 nan 8.360 nan 0.000 0.458 39 S N -0.830 114.867 115.700 -0.005 0.000 2.496 39 S HA 0.159 4.775 4.470 0.243 0.000 0.224 39 S C 1.594 176.224 174.600 0.051 0.000 0.996 39 S CA 0.725 58.986 58.200 0.101 0.000 0.927 39 S CB 0.258 63.633 63.200 0.292 0.000 0.774 39 S HN 0.336 nan 8.310 nan 0.000 0.524 40 G N -0.425 108.364 108.800 -0.019 0.000 2.179 40 G HA2 0.120 4.226 3.960 0.243 0.000 0.220 40 G HA3 0.120 4.226 3.960 0.243 0.000 0.220 40 G C 0.298 175.183 174.900 -0.024 0.000 0.990 40 G CA -0.263 44.829 45.100 -0.013 0.000 0.646 40 G HN 1.310 nan 8.290 nan 0.000 0.517 41 G N -1.598 107.170 108.800 -0.054 0.000 2.721 41 G HA2 0.703 4.809 3.960 0.243 0.000 0.296 41 G HA3 0.703 4.809 3.960 0.243 0.000 0.296 41 G C -0.588 174.224 174.900 -0.145 0.000 1.383 41 G CA 0.489 45.561 45.100 -0.046 0.000 0.788 41 G HN 0.636 nan 8.290 nan 0.000 0.500 42 T N 0.570 115.098 114.554 -0.044 0.000 2.899 42 T HA 0.513 5.009 4.350 0.243 0.000 0.284 42 T C -1.035 173.784 174.700 0.198 0.000 1.004 42 T CA 0.172 62.260 62.100 -0.020 0.000 1.043 42 T CB 0.710 69.630 68.868 0.087 0.000 1.013 42 T HN 0.335 nan 8.240 nan 0.000 0.518 43 W N 0.835 122.218 121.300 0.139 0.000 2.761 43 W HA 0.497 5.302 4.660 0.242 0.000 0.340 43 W C -0.304 176.406 176.519 0.318 0.000 1.072 43 W CA -0.960 56.502 57.345 0.196 0.000 1.215 43 W CB 0.876 30.413 29.460 0.128 0.000 1.420 43 W HN 0.411 nan 8.180 nan 0.000 0.519 44 T N 2.006 116.896 114.554 0.559 0.000 2.792 44 T HA 0.588 5.084 4.350 0.243 0.000 0.280 44 T C 0.105 174.905 174.700 0.166 0.000 0.990 44 T CA -0.446 61.839 62.100 0.308 0.000 0.960 44 T CB 1.459 70.492 68.868 0.274 0.000 0.939 44 T HN 0.459 nan 8.240 nan 0.000 0.439 45 A N 2.984 125.730 122.820 -0.124 0.000 2.498 45 A HA 0.437 4.903 4.320 0.243 0.000 0.239 45 A C 0.682 178.063 177.584 -0.339 0.000 1.068 45 A CA -0.110 51.562 52.037 -0.608 0.000 0.766 45 A CB 0.040 18.717 19.000 -0.537 0.000 1.003 45 A HN 0.769 nan 8.150 nan 0.000 0.497 46 L N 1.429 122.447 121.223 -0.342 0.000 2.471 46 L HA 0.308 4.793 4.340 0.243 0.000 0.186 46 L C 0.936 177.714 176.870 -0.155 0.000 1.191 46 L CA 1.714 56.446 54.840 -0.179 0.000 0.835 46 L CB -0.337 41.648 42.059 -0.124 0.000 1.092 46 L HN 1.015 nan 8.230 nan 0.000 0.495 47 N N -1.375 117.245 118.700 -0.133 0.000 3.355 47 N HA 0.425 5.311 4.740 0.243 0.000 0.238 47 N C -1.602 173.922 175.510 0.023 0.000 1.466 47 N CA -0.079 52.938 53.050 -0.055 0.000 0.882 47 N CB 1.385 39.861 38.487 -0.019 0.000 1.406 47 N HN 0.071 nan 8.380 nan 0.000 0.500 48 A N 0.002 122.886 122.820 0.107 0.000 2.356 48 A HA 0.605 5.070 4.320 0.243 0.000 0.310 48 A C -2.108 175.638 177.584 0.271 0.000 1.075 48 A CA -0.604 51.562 52.037 0.214 0.000 0.746 48 A CB 0.982 20.168 19.000 0.310 0.000 1.221 48 A HN 0.686 nan 8.150 nan 0.000 0.443 49 Y N 2.811 123.148 120.300 0.063 0.000 2.555 49 Y HA 0.629 5.325 4.550 0.242 0.000 0.326 49 Y C -1.681 174.191 175.900 -0.047 0.000 0.984 49 Y CA -1.763 56.356 58.100 0.032 0.000 1.298 49 Y CB 0.302 38.745 38.460 -0.029 0.000 1.094 49 Y HN 0.495 nan 8.280 nan 0.000 0.500 50 F N 6.038 125.726 119.950 -0.436 0.000 2.444 50 F HA 0.347 5.023 4.527 0.248 0.000 0.360 50 F C 1.595 176.911 175.800 -0.806 0.000 1.106 50 F CA 0.078 57.783 58.000 -0.492 0.000 1.170 50 F CB 0.991 39.866 39.000 -0.209 0.000 1.113 50 F HN 0.588 nan 8.300 nan 0.000 0.521 51 R N 0.980 120.984 120.500 -0.828 0.000 2.119 51 R HA 0.085 4.571 4.340 0.243 0.000 0.222 51 R C -0.257 175.832 176.300 -0.351 0.000 1.088 51 R CA 0.863 56.519 56.100 -0.741 0.000 0.984 51 R CB 0.282 30.060 30.300 -0.870 0.000 0.884 51 R HN 0.570 nan 8.270 nan 0.000 0.447 52 S N -1.006 114.561 115.700 -0.221 0.000 2.548 52 S HA 0.617 5.232 4.470 0.243 0.000 0.276 52 S C -0.718 173.932 174.600 0.083 0.000 1.129 52 S CA -0.320 57.830 58.200 -0.083 0.000 0.931 52 S CB 1.999 65.137 63.200 -0.104 0.000 1.068 52 S HN 0.681 nan 8.310 nan 0.000 0.480 53 G N 1.405 110.229 108.800 0.040 0.000 2.587 53 G HA2 0.151 4.257 3.960 0.243 0.000 0.212 53 G HA3 0.151 4.257 3.960 0.243 0.000 0.212 53 G C -0.294 174.536 174.900 -0.115 0.000 1.327 53 G CA 0.016 45.142 45.100 0.044 0.000 0.898 53 G HN 1.150 nan 8.290 nan 0.000 0.551 54 T N -2.422 111.920 114.554 -0.354 0.000 2.665 54 T HA 0.747 5.243 4.350 0.243 0.000 0.303 54 T C -0.714 173.429 174.700 -0.929 0.000 1.334 54 T CA 1.186 62.811 62.100 -0.792 0.000 1.011 54 T CB 1.517 70.148 68.868 -0.394 0.000 1.573 54 T HN 1.997 nan 8.240 nan 0.000 0.492 55 T N -0.268 113.803 114.554 -0.804 0.000 2.896 55 T HA 0.530 5.026 4.350 0.243 0.000 0.297 55 T C -0.864 173.663 174.700 -0.288 0.000 1.108 55 T CA -0.512 61.288 62.100 -0.500 0.000 1.004 55 T CB 1.538 70.131 68.868 -0.458 0.000 1.159 55 T HN 0.573 nan 8.240 nan 0.000 0.499 56 D N 1.377 121.652 120.400 -0.209 0.000 2.398 56 D HA 0.211 4.997 4.640 0.243 0.000 0.210 56 D C 0.705 176.953 176.300 -0.087 0.000 1.094 56 D CA 0.385 54.306 54.000 -0.132 0.000 0.839 56 D CB 0.921 41.655 40.800 -0.110 0.000 0.963 56 D HN 0.476 nan 8.370 nan 0.000 0.506 57 V N -1.193 118.670 119.914 -0.086 0.000 3.074 57 V HA 0.591 4.857 4.120 0.243 0.000 0.314 57 V C -0.412 175.741 176.094 0.097 0.000 1.117 57 V CA -1.309 60.988 62.300 -0.005 0.000 1.014 57 V CB 2.425 34.245 31.823 -0.005 0.000 1.057 57 V HN -0.160 nan 8.190 nan 0.000 0.438 58 I N 1.517 122.161 120.570 0.123 0.000 2.488 58 I HA 0.484 4.800 4.170 0.243 0.000 0.299 58 I C -0.110 176.122 176.117 0.191 0.000 0.984 58 I CA -0.824 60.562 61.300 0.144 0.000 1.250 58 I CB 1.087 39.126 38.000 0.064 0.000 1.389 58 I HN 0.748 nan 8.210 nan 0.000 0.488 59 L N 8.530 129.802 121.223 0.082 0.000 2.513 59 L HA 0.201 4.687 4.340 0.243 0.000 0.272 59 L C -1.948 174.916 176.870 -0.011 0.000 1.187 59 L CA -1.405 53.353 54.840 -0.136 0.000 0.895 59 L CB -0.162 41.656 42.059 -0.403 0.000 1.147 59 L HN 0.525 nan 8.230 nan 0.000 0.483 60 P HA -0.085 nan 4.420 nan 0.000 0.256 60 P C 0.435 177.806 177.300 0.118 0.000 1.173 60 P CA 0.381 63.566 63.100 0.141 0.000 0.768 60 P CB 0.536 32.352 31.700 0.194 0.000 0.758 61 E N 2.951 123.132 120.200 -0.031 0.000 2.058 61 E HA -0.147 4.349 4.350 0.243 0.000 0.194 61 E C -0.218 176.088 176.600 -0.490 0.000 0.997 61 E CA 1.121 57.307 56.400 -0.356 0.000 0.801 61 E CB 0.027 29.400 29.700 -0.546 0.000 0.746 61 E HN 0.388 nan 8.360 nan 0.000 0.450 62 F N -0.474 119.597 119.950 0.201 0.000 2.520 62 F HA 0.420 5.093 4.527 0.244 0.000 0.322 62 F C -0.771 175.124 175.800 0.160 0.000 1.103 62 F CA -1.105 57.013 58.000 0.198 0.000 0.926 62 F CB 2.100 41.174 39.000 0.124 0.000 1.154 62 F HN -0.356 nan 8.300 nan 0.000 0.453 63 V N 3.971 124.071 119.914 0.310 0.000 2.398 63 V HA 0.364 4.630 4.120 0.243 0.000 0.282 63 V C -2.449 173.596 176.094 -0.082 0.000 1.014 63 V CA -1.863 60.488 62.300 0.086 0.000 0.838 63 V CB 1.363 33.194 31.823 0.014 0.000 1.018 63 V HN 0.480 nan 8.190 nan 0.000 0.432 64 P HA 0.123 nan 4.420 nan 0.000 0.274 64 P C -0.019 177.142 177.300 -0.232 0.000 1.246 64 P CA -0.394 62.634 63.100 -0.120 0.000 0.795 64 P CB 0.562 32.229 31.700 -0.055 0.000 1.006 65 N N 0.919 119.490 118.700 -0.216 0.000 2.407 65 N HA -0.024 4.862 4.740 0.243 0.000 0.250 65 N C 0.293 175.708 175.510 -0.158 0.000 1.236 65 N CA 1.538 54.453 53.050 -0.224 0.000 0.879 65 N CB 0.035 38.435 38.487 -0.144 0.000 1.088 65 N HN 0.740 nan 8.380 nan 0.000 0.450 66 T N -1.293 113.167 114.554 -0.156 0.000 5.975 66 T HA -0.150 4.346 4.350 0.243 0.000 0.273 66 T C -0.573 174.073 174.700 -0.090 0.000 2.189 66 T CA 0.820 62.861 62.100 -0.098 0.000 3.660 66 T CB -1.330 67.499 68.868 -0.065 0.000 1.044 66 T HN 0.522 nan 8.240 nan 0.000 1.166 67 K N 1.057 121.378 120.400 -0.133 0.000 2.208 67 K HA 0.919 5.384 4.320 0.243 0.000 0.247 67 K C -0.030 176.513 176.600 -0.096 0.000 0.953 67 K CA -0.060 56.170 56.287 -0.095 0.000 0.837 67 K CB 2.134 34.584 32.500 -0.084 0.000 1.131 67 K HN 0.562 nan 8.250 nan 0.000 0.431 68 A N 2.182 124.986 122.820 -0.027 0.000 2.342 68 A HA 0.644 5.110 4.320 0.243 0.000 0.323 68 A C -0.694 176.916 177.584 0.043 0.000 1.125 68 A CA -0.828 51.218 52.037 0.015 0.000 0.785 68 A CB 0.452 19.478 19.000 0.045 0.000 1.221 68 A HN 0.595 nan 8.150 nan 0.000 0.463 69 L N 0.492 121.760 121.223 0.075 0.000 2.322 69 L HA 0.880 5.365 4.340 0.243 0.000 0.279 69 L C -0.983 175.963 176.870 0.126 0.000 1.036 69 L CA -0.552 54.349 54.840 0.102 0.000 0.807 69 L CB 0.614 42.734 42.059 0.102 0.000 1.226 69 L HN 0.370 nan 8.230 nan 0.000 0.433 70 L N 4.166 125.466 121.223 0.128 0.000 2.317 70 L HA 0.659 5.145 4.340 0.243 0.000 0.281 70 L C -0.601 176.390 176.870 0.202 0.000 1.024 70 L CA -0.063 54.853 54.840 0.127 0.000 0.810 70 L CB 1.343 43.450 42.059 0.081 0.000 1.240 70 L HN 0.725 nan 8.230 nan 0.000 0.427 71 Y N 1.002 121.296 120.300 -0.011 0.000 2.670 71 Y HA 0.756 5.449 4.550 0.238 0.000 0.334 71 Y C -0.769 175.105 175.900 -0.044 0.000 1.185 71 Y CA -0.816 57.261 58.100 -0.040 0.000 1.053 71 Y CB 2.122 40.508 38.460 -0.124 0.000 1.298 71 Y HN 0.670 nan 8.280 nan 0.000 0.459 72 S N 0.775 116.070 115.700 -0.676 0.000 2.588 72 S HA 0.945 5.561 4.470 0.243 0.000 0.269 72 S C -0.940 173.390 174.600 -0.450 0.000 1.157 72 S CA -0.295 57.640 58.200 -0.443 0.000 0.824 72 S CB 1.603 64.645 63.200 -0.264 0.000 1.126 72 S HN 1.526 nan 8.310 nan 0.000 0.464 73 G N 0.178 108.867 108.800 -0.185 0.000 2.646 73 G HA2 0.802 4.908 3.960 0.243 0.000 0.291 73 G HA3 0.802 4.908 3.960 0.243 0.000 0.291 73 G C -1.596 173.325 174.900 0.034 0.000 1.445 73 G CA -0.978 44.162 45.100 0.067 0.000 0.814 73 G HN 1.066 nan 8.290 nan 0.000 0.495 74 R N -1.031 119.505 120.500 0.059 0.000 2.747 74 R HA 0.593 5.079 4.340 0.243 0.000 0.272 74 R C -0.584 175.748 176.300 0.053 0.000 1.032 74 R CA -1.283 54.842 56.100 0.041 0.000 0.896 74 R CB 1.196 31.481 30.300 -0.025 0.000 1.253 74 R HN 0.714 nan 8.270 nan 0.000 0.461 75 K N 0.567 120.997 120.400 0.051 0.000 2.126 75 K HA 0.229 4.694 4.320 0.243 0.000 0.257 75 K C -0.849 175.740 176.600 -0.018 0.000 1.007 75 K CA -0.703 55.604 56.287 0.033 0.000 0.928 75 K CB 0.560 33.094 32.500 0.056 0.000 1.013 75 K HN 0.354 nan 8.250 nan 0.000 0.473 76 D N 2.223 122.598 120.400 -0.042 0.000 2.443 76 D HA -0.007 4.779 4.640 0.243 0.000 0.239 76 D C 0.017 176.288 176.300 -0.048 0.000 1.136 76 D CA 0.239 54.203 54.000 -0.060 0.000 0.879 76 D CB 1.027 41.785 40.800 -0.070 0.000 1.195 76 D HN 0.674 nan 8.370 nan 0.000 0.443 77 T N -1.078 113.448 114.554 -0.046 0.000 2.868 77 T HA 0.540 5.036 4.350 0.243 0.000 0.292 77 T C 0.749 175.425 174.700 -0.039 0.000 1.028 77 T CA -0.082 61.997 62.100 -0.034 0.000 1.059 77 T CB 1.321 70.169 68.868 -0.033 0.000 0.991 77 T HN 0.679 nan 8.240 nan 0.000 0.531 78 G N 1.636 110.418 108.800 -0.030 0.000 2.592 78 G HA2 0.026 4.132 3.960 0.243 0.000 0.684 78 G HA3 0.026 4.132 3.960 0.243 0.000 0.684 78 G C -2.632 172.241 174.900 -0.046 0.000 1.291 78 G CA -0.604 44.475 45.100 -0.035 0.000 0.891 78 G HN 0.795 nan 8.290 nan 0.000 0.544 79 P HA 0.332 nan 4.420 nan 0.000 0.232 79 P C 0.179 177.413 177.300 -0.109 0.000 1.738 79 P CA 0.553 63.617 63.100 -0.061 0.000 0.948 79 P CB -0.563 31.113 31.700 -0.041 0.000 1.943 80 V N -2.141 117.679 119.914 -0.157 0.000 2.487 80 V HA 0.753 5.019 4.120 0.243 0.000 0.298 80 V C 0.402 176.236 176.094 -0.434 0.000 1.028 80 V CA -1.357 60.809 62.300 -0.223 0.000 0.860 80 V CB 1.661 33.386 31.823 -0.163 0.000 0.991 80 V HN 0.120 nan 8.190 nan 0.000 0.427 81 A N 3.886 126.348 122.820 -0.597 0.000 3.063 81 A HA 0.628 5.094 4.320 0.243 0.000 0.263 81 A C 0.763 177.839 177.584 -0.847 0.000 1.736 81 A CA 0.394 51.647 52.037 -1.305 0.000 1.408 81 A CB -1.190 17.271 19.000 -0.898 0.000 1.108 81 A HN 1.355 nan 8.150 nan 0.000 0.621 82 T N -2.454 111.767 114.554 -0.556 0.000 2.916 82 T HA 0.813 5.309 4.350 0.243 0.000 0.292 82 T C 0.341 175.043 174.700 0.003 0.000 1.064 82 T CA -0.127 61.861 62.100 -0.187 0.000 1.011 82 T CB 1.876 70.660 68.868 -0.140 0.000 1.152 82 T HN 0.594 nan 8.240 nan 0.000 0.510 83 G N -0.427 108.403 108.800 0.050 0.000 3.119 83 G HA2 0.707 4.812 3.960 0.243 0.000 0.206 83 G HA3 0.707 4.812 3.960 0.243 0.000 0.206 83 G C -0.993 173.977 174.900 0.116 0.000 1.313 83 G CA -0.745 44.423 45.100 0.113 0.000 1.010 83 G HN 1.181 nan 8.290 nan 0.000 0.578 84 A N -0.375 122.554 122.820 0.182 0.000 2.293 84 A HA 0.655 5.121 4.320 0.243 0.000 0.312 84 A C -1.073 176.719 177.584 0.346 0.000 1.309 84 A CA -0.411 51.813 52.037 0.312 0.000 0.839 84 A CB 1.027 20.239 19.000 0.353 0.000 1.155 84 A HN 0.906 nan 8.150 nan 0.000 0.501 85 V N 1.445 121.423 119.914 0.107 0.000 2.525 85 V HA 0.871 5.137 4.120 0.243 0.000 0.299 85 V C 0.180 175.902 176.094 -0.620 0.000 1.034 85 V CA 0.081 62.253 62.300 -0.213 0.000 0.863 85 V CB 1.107 32.764 31.823 -0.277 0.000 0.999 85 V HN 1.439 nan 8.190 nan 0.000 0.423 86 A N 3.565 125.735 122.820 -1.083 0.000 2.599 86 A HA 1.050 5.515 4.320 0.243 0.000 0.290 86 A C -1.068 176.072 177.584 -0.740 0.000 1.101 86 A CA -0.218 51.135 52.037 -1.140 0.000 0.674 86 A CB 1.928 19.812 19.000 -1.860 0.000 1.277 86 A HN 1.863 nan 8.150 nan 0.000 0.419 87 A N 0.172 122.777 122.820 -0.359 0.000 2.427 87 A HA 0.833 5.298 4.320 0.243 0.000 0.298 87 A C -0.893 176.715 177.584 0.040 0.000 1.036 87 A CA -0.384 51.592 52.037 -0.101 0.000 0.701 87 A CB 0.521 19.567 19.000 0.077 0.000 1.250 87 A HN 1.990 nan 8.150 nan 0.000 0.412 88 F N 0.320 120.246 119.950 -0.041 0.000 2.588 88 F HA 0.948 5.620 4.527 0.242 0.000 0.314 88 F C -0.139 175.648 175.800 -0.022 0.000 1.069 88 F CA -1.029 56.945 58.000 -0.044 0.000 0.931 88 F CB 1.780 40.733 39.000 -0.080 0.000 1.260 88 F HN 0.826 nan 8.300 nan 0.000 0.465 89 A N 1.741 124.611 122.820 0.082 0.000 2.414 89 A HA 0.772 5.237 4.320 0.243 0.000 0.306 89 A C -2.348 175.202 177.584 -0.055 0.000 1.054 89 A CA -0.693 51.343 52.037 -0.002 0.000 0.724 89 A CB 1.015 19.987 19.000 -0.047 0.000 1.267 89 A HN 0.811 nan 8.150 nan 0.000 0.418 90 Y N 0.338 120.620 120.300 -0.029 0.000 2.376 90 Y HA 0.456 5.151 4.550 0.241 0.000 0.340 90 Y C -0.633 175.263 175.900 -0.007 0.000 0.965 90 Y CA -0.184 57.902 58.100 -0.023 0.000 1.078 90 Y CB 1.839 40.210 38.460 -0.149 0.000 1.193 90 Y HN 0.695 nan 8.280 nan 0.000 0.452 91 Y N 4.859 125.202 120.300 0.071 0.000 2.335 91 Y HA 0.430 5.125 4.550 0.242 0.000 0.331 91 Y C -0.455 175.523 175.900 0.131 0.000 1.094 91 Y CA -1.144 56.991 58.100 0.058 0.000 1.253 91 Y CB 0.483 38.978 38.460 0.058 0.000 1.203 91 Y HN 0.552 nan 8.280 nan 0.000 0.508 92 M N 4.216 123.658 119.600 -0.264 0.000 2.409 92 M HA 0.190 4.816 4.480 0.243 0.000 0.329 92 M C 1.326 177.465 176.300 -0.268 0.000 1.180 92 M CA -0.358 54.882 55.300 -0.101 0.000 1.053 92 M CB 1.701 34.261 32.600 -0.067 0.000 1.586 92 M HN 0.766 nan 8.290 nan 0.000 0.461 93 S N -0.494 115.204 115.700 -0.003 0.000 2.474 93 S HA -0.112 4.504 4.470 0.243 0.000 0.235 93 S C 1.617 176.184 174.600 -0.055 0.000 0.997 93 S CA 1.161 59.339 58.200 -0.037 0.000 0.949 93 S CB -0.615 62.615 63.200 0.051 0.000 0.766 93 S HN 0.845 nan 8.310 nan 0.000 0.517 94 S N 0.653 116.332 115.700 -0.034 0.000 2.515 94 S HA 0.335 4.951 4.470 0.243 0.000 0.231 94 S C 1.701 176.277 174.600 -0.041 0.000 0.987 94 S CA 0.697 58.895 58.200 -0.003 0.000 0.936 94 S CB -0.799 62.423 63.200 0.037 0.000 0.766 94 S HN 1.503 nan 8.310 nan 0.000 0.528 95 G N 0.651 109.345 108.800 -0.177 0.000 2.179 95 G HA2 -0.187 3.919 3.960 0.243 0.000 0.220 95 G HA3 -0.187 3.919 3.960 0.243 0.000 0.220 95 G C -0.135 174.719 174.900 -0.078 0.000 0.990 95 G CA -0.036 44.974 45.100 -0.151 0.000 0.646 95 G HN 0.536 nan 8.290 nan 0.000 0.517 96 N N -0.127 118.489 118.700 -0.140 0.000 2.457 96 N HA 0.633 5.519 4.740 0.243 0.000 0.290 96 N C -0.775 174.707 175.510 -0.046 0.000 1.232 96 N CA -0.128 52.880 53.050 -0.071 0.000 0.852 96 N CB 1.470 39.804 38.487 -0.255 0.000 1.313 96 N HN 0.040 nan 8.380 nan 0.000 0.522 97 T N 1.380 115.958 114.554 0.041 0.000 2.795 97 T HA 0.267 4.763 4.350 0.243 0.000 0.282 97 T C -0.144 174.555 174.700 -0.003 0.000 0.980 97 T CA -0.515 61.633 62.100 0.080 0.000 1.012 97 T CB 0.735 69.692 68.868 0.148 0.000 0.936 97 T HN 0.132 nan 8.240 nan 0.000 0.457 98 L N 3.969 125.135 121.223 -0.095 0.000 2.265 98 L HA 0.647 5.132 4.340 0.243 0.000 0.288 98 L C 0.281 177.116 176.870 -0.058 0.000 1.058 98 L CA -0.091 54.650 54.840 -0.165 0.000 0.809 98 L CB 0.287 42.078 42.059 -0.447 0.000 1.179 98 L HN 0.784 nan 8.230 nan 0.000 0.429 99 G N 5.103 113.924 108.800 0.034 0.000 2.417 99 G HA2 0.569 4.675 3.960 0.243 0.000 0.320 99 G HA3 0.569 4.675 3.960 0.243 0.000 0.320 99 G C -1.225 173.630 174.900 -0.075 0.000 1.204 99 G CA -0.286 44.839 45.100 0.042 0.000 0.923 99 G HN 0.458 nan 8.290 nan 0.000 0.466 100 V N 4.111 123.838 119.914 -0.311 0.000 2.604 100 V HA 0.685 4.951 4.120 0.243 0.000 0.305 100 V C -0.169 175.770 176.094 -0.258 0.000 1.043 100 V CA -0.925 61.169 62.300 -0.345 0.000 0.888 100 V CB 1.904 33.268 31.823 -0.765 0.000 0.995 100 V HN 0.783 nan 8.190 nan 0.000 0.429 101 M N 6.376 125.987 119.600 0.018 0.000 2.386 101 M HA 0.680 5.305 4.480 0.243 0.000 0.293 101 M C -2.164 174.311 176.300 0.292 0.000 1.120 101 M CA -0.626 54.714 55.300 0.066 0.000 0.909 101 M CB 2.023 34.690 32.600 0.112 0.000 1.661 101 M HN 0.703 nan 8.290 nan 0.000 0.452 102 F N 1.259 121.366 119.950 0.262 0.000 2.578 102 F HA 0.801 5.464 4.527 0.227 0.000 0.311 102 F C -1.144 174.812 175.800 0.260 0.000 1.094 102 F CA -1.028 57.153 58.000 0.303 0.000 0.923 102 F CB 1.556 40.703 39.000 0.245 0.000 1.230 102 F HN 0.515 nan 8.300 nan 0.000 0.450 103 S N 2.333 118.375 115.700 0.570 0.000 2.756 103 S HA 0.677 5.293 4.470 0.243 0.000 0.303 103 S C -1.670 173.178 174.600 0.413 0.000 1.135 103 S CA -0.481 57.974 58.200 0.424 0.000 1.066 103 S CB 1.162 64.629 63.200 0.445 0.000 1.008 103 S HN 0.648 nan 8.310 nan 0.000 0.482 104 V N 8.191 128.307 119.914 0.338 0.000 2.250 104 V HA 0.424 4.690 4.120 0.243 0.000 0.268 104 V C -1.978 174.192 176.094 0.127 0.000 1.043 104 V CA -1.696 60.755 62.300 0.252 0.000 0.814 104 V CB 0.853 32.816 31.823 0.233 0.000 1.072 104 V HN 0.690 nan 8.190 nan 0.000 0.451 105 P HA 0.054 nan 4.420 nan 0.000 0.270 105 P C 0.490 177.658 177.300 -0.220 0.000 1.223 105 P CA -0.100 62.939 63.100 -0.101 0.000 0.785 105 P CB 1.311 32.949 31.700 -0.103 0.000 0.923 106 F N 0.660 120.484 119.950 -0.210 0.000 2.317 106 F HA 0.112 4.784 4.527 0.243 0.000 0.293 106 F C 0.815 176.519 175.800 -0.159 0.000 1.085 106 F CA 0.732 58.645 58.000 -0.144 0.000 1.390 106 F CB 0.117 39.081 39.000 -0.060 0.000 1.077 106 F HN 0.147 nan 8.300 nan 0.000 0.517 107 D N 0.060 120.412 120.400 -0.081 0.000 2.428 107 D HA 0.018 4.803 4.640 0.243 0.000 0.221 107 D C -0.351 175.951 176.300 0.004 0.000 1.123 107 D CA -0.220 53.759 54.000 -0.034 0.000 0.869 107 D CB 0.286 41.227 40.800 0.235 0.000 1.032 107 D HN 0.212 nan 8.370 nan 0.000 0.506 108 Y N 2.208 122.547 120.300 0.066 0.000 2.471 108 Y HA 0.050 4.736 4.550 0.227 0.000 0.286 108 Y C 1.637 177.608 175.900 0.118 0.000 1.188 108 Y CA -0.068 58.096 58.100 0.107 0.000 1.286 108 Y CB 0.015 38.494 38.460 0.033 0.000 1.072 108 Y HN 0.320 nan 8.280 nan 0.000 0.517 109 N N -1.774 117.066 118.700 0.233 0.000 2.409 109 N HA -0.107 4.778 4.740 0.243 0.000 0.179 109 N C 0.761 176.522 175.510 0.417 0.000 1.032 109 N CA 0.992 54.183 53.050 0.235 0.000 0.898 109 N CB -0.071 38.487 38.487 0.119 0.000 0.971 109 N HN 0.325 nan 8.380 nan 0.000 0.441 110 W N -1.527 119.738 121.300 -0.059 0.000 2.701 110 W HA 0.341 5.145 4.660 0.240 0.000 0.254 110 W C -0.606 175.666 176.519 -0.412 0.000 1.017 110 W CA -0.341 56.833 57.345 -0.284 0.000 1.326 110 W CB 0.116 29.279 29.460 -0.494 0.000 0.881 110 W HN -0.215 nan 8.180 nan 0.000 0.647 111 Y N -0.039 120.471 120.300 0.351 0.000 2.549 111 Y HA 0.643 5.333 4.550 0.233 0.000 0.339 111 Y C 0.720 176.797 175.900 0.296 0.000 1.053 111 Y CA -1.105 57.185 58.100 0.316 0.000 1.105 111 Y CB 1.568 40.180 38.460 0.254 0.000 1.258 111 Y HN -0.486 nan 8.280 nan 0.000 0.478 112 S N 0.338 116.341 115.700 0.504 0.000 2.715 112 S HA 0.420 5.036 4.470 0.243 0.000 0.307 112 S C -1.041 173.653 174.600 0.156 0.000 1.119 112 S CA -1.079 57.265 58.200 0.241 0.000 0.937 112 S CB 1.062 64.182 63.200 -0.134 0.000 1.150 112 S HN 0.515 nan 8.310 nan 0.000 0.521 113 N N 0.293 119.036 118.700 0.071 0.000 2.525 113 N HA 0.451 5.337 4.740 0.243 0.000 0.271 113 N C -1.403 174.054 175.510 -0.088 0.000 1.194 113 N CA 0.130 53.274 53.050 0.157 0.000 0.964 113 N CB 0.306 38.909 38.487 0.192 0.000 1.126 113 N HN 0.517 nan 8.380 nan 0.000 0.452 114 W N 1.250 122.768 121.300 0.363 0.000 3.107 114 W HA 0.584 5.465 4.660 0.369 0.000 0.331 114 W C -0.646 176.136 176.519 0.438 0.000 1.204 114 W CA -0.744 56.779 57.345 0.295 0.000 1.184 114 W CB 1.124 30.642 29.460 0.097 0.000 1.421 114 W HN 0.379 nan 8.180 nan 0.000 0.544 115 W N 1.539 123.076 121.300 0.394 0.000 3.066 115 W HA 0.698 5.314 4.660 -0.074 0.000 0.330 115 W C -2.039 174.641 176.519 0.267 0.000 1.253 115 W CA -0.972 56.561 57.345 0.312 0.000 1.187 115 W CB 1.601 31.227 29.460 0.277 0.000 1.434 115 W HN 0.420 nan 8.180 nan 0.000 0.572 116 D N -0.031 120.521 120.400 0.253 0.000 2.683 116 D HA 0.548 5.334 4.640 0.243 0.000 0.246 116 D C -2.019 174.373 176.300 0.154 0.000 1.238 116 D CA -0.295 53.707 54.000 0.004 0.000 0.759 116 D CB 2.488 43.216 40.800 -0.120 0.000 1.349 116 D HN 0.240 nan 8.370 nan 0.000 0.426 117 V N 1.756 121.733 119.914 0.105 0.000 2.789 117 V HA 0.755 5.021 4.120 0.243 0.000 0.311 117 V C -0.478 175.618 176.094 0.004 0.000 1.073 117 V CA -0.616 61.740 62.300 0.094 0.000 0.921 117 V CB 2.068 33.994 31.823 0.171 0.000 1.009 117 V HN 0.616 nan 8.190 nan 0.000 0.426 118 K N 3.139 123.509 120.400 -0.050 0.000 2.551 118 K HA 0.661 5.127 4.320 0.243 0.000 0.269 118 K C -1.958 174.474 176.600 -0.280 0.000 0.949 118 K CA -0.561 55.605 56.287 -0.203 0.000 0.849 118 K CB 2.194 34.486 32.500 -0.346 0.000 1.411 118 K HN 0.612 nan 8.250 nan 0.000 0.432 119 I N 4.346 124.698 120.570 -0.363 0.000 2.339 119 I HA 0.306 4.622 4.170 0.243 0.000 0.290 119 I C -0.982 174.839 176.117 -0.493 0.000 0.994 119 I CA -0.755 60.323 61.300 -0.369 0.000 1.191 119 I CB 0.772 38.519 38.000 -0.421 0.000 1.343 119 I HN 0.547 nan 8.210 nan 0.000 0.458 120 Y N 3.788 123.988 120.300 -0.167 0.000 2.387 120 Y HA 0.254 4.948 4.550 0.240 0.000 0.330 120 Y C 0.860 176.699 175.900 -0.101 0.000 1.133 120 Y CA -0.401 57.646 58.100 -0.090 0.000 1.152 120 Y CB 1.633 40.062 38.460 -0.051 0.000 1.215 120 Y HN 0.408 nan 8.280 nan 0.000 0.466 121 S N 1.939 117.717 115.700 0.131 0.000 2.516 121 S HA 0.456 5.072 4.470 0.243 0.000 0.282 121 S C 0.544 175.224 174.600 0.133 0.000 1.286 121 S CA 0.627 58.906 58.200 0.132 0.000 1.066 121 S CB -0.593 62.719 63.200 0.185 0.000 0.884 121 S HN 1.143 nan 8.310 nan 0.000 0.491 122 G N 4.309 113.194 108.800 0.142 0.000 2.553 122 G HA2 -0.222 3.884 3.960 0.243 0.000 0.242 122 G HA3 -0.222 3.884 3.960 0.243 0.000 0.242 122 G C -0.490 174.553 174.900 0.238 0.000 1.277 122 G CA 0.068 45.277 45.100 0.182 0.000 0.910 122 G HN 0.869 nan 8.290 nan 0.000 0.576 123 K N 0.588 121.054 120.400 0.111 0.000 2.316 123 K HA 0.617 5.083 4.320 0.243 0.000 0.267 123 K C -0.072 176.486 176.600 -0.070 0.000 1.025 123 K CA -0.574 55.676 56.287 -0.061 0.000 0.896 123 K CB 0.734 32.961 32.500 -0.455 0.000 1.124 123 K HN 0.670 nan 8.250 nan 0.000 0.451 124 R N 3.825 124.294 120.500 -0.052 0.000 2.532 124 R HA 0.244 4.730 4.340 0.243 0.000 0.297 124 R C -0.706 175.514 176.300 -0.134 0.000 0.984 124 R CA -0.888 55.147 56.100 -0.108 0.000 0.884 124 R CB 1.135 31.349 30.300 -0.144 0.000 1.182 124 R HN 0.751 nan 8.270 nan 0.000 0.442 125 R N 2.719 123.136 120.500 -0.138 0.000 2.539 125 R HA 0.491 4.976 4.340 0.243 0.000 0.275 125 R C -0.570 175.643 176.300 -0.144 0.000 1.077 125 R CA -0.470 55.555 56.100 -0.124 0.000 1.097 125 R CB 0.919 31.153 30.300 -0.110 0.000 1.018 125 R HN 0.465 nan 8.270 nan 0.000 0.483 126 A N 2.353 125.115 122.820 -0.097 0.000 2.440 126 A HA 0.332 4.797 4.320 0.243 0.000 0.251 126 A C -0.658 176.859 177.584 -0.111 0.000 1.089 126 A CA -0.161 51.832 52.037 -0.073 0.000 0.779 126 A CB 0.037 19.056 19.000 0.031 0.000 1.022 126 A HN 0.960 nan 8.150 nan 0.000 0.492 127 D N -0.067 120.208 120.400 -0.210 0.000 2.838 127 D HA 0.274 5.060 4.640 0.243 0.000 0.334 127 D C 0.516 176.480 176.300 -0.559 0.000 1.315 127 D CA -0.513 53.137 54.000 -0.584 0.000 0.917 127 D CB 0.158 40.714 40.800 -0.407 0.000 1.435 127 D HN 0.217 nan 8.370 nan 0.000 0.517 128 Q N -0.086 119.281 119.800 -0.723 0.000 2.135 128 Q HA 0.048 4.533 4.340 0.243 0.000 0.204 128 Q C 1.865 177.896 176.000 0.052 0.000 0.981 128 Q CA 2.595 58.311 55.803 -0.144 0.000 0.856 128 Q CB -0.869 27.810 28.738 -0.099 0.000 0.902 128 Q HN 0.679 nan 8.270 nan 0.000 0.425 129 G N 0.054 108.815 108.800 -0.066 0.000 2.421 129 G HA2 -0.216 3.889 3.960 0.243 0.000 0.217 129 G HA3 -0.216 3.889 3.960 0.243 0.000 0.217 129 G C 1.429 176.310 174.900 -0.033 0.000 1.143 129 G CA 0.707 45.786 45.100 -0.035 0.000 0.784 129 G HN 0.448 nan 8.290 nan 0.000 0.541 130 M N -0.778 118.774 119.600 -0.081 0.000 2.254 130 M HA 0.061 4.687 4.480 0.243 0.000 0.265 130 M C 2.319 178.637 176.300 0.030 0.000 1.066 130 M CA 1.057 56.283 55.300 -0.123 0.000 1.123 130 M CB -0.140 32.311 32.600 -0.247 0.000 1.388 130 M HN 0.302 nan 8.290 nan 0.000 0.425 131 Y N 1.414 121.723 120.300 0.015 0.000 2.114 131 Y HA -0.227 4.467 4.550 0.240 0.000 0.284 131 Y C 1.851 177.821 175.900 0.115 0.000 1.143 131 Y CA 2.258 60.398 58.100 0.067 0.000 1.135 131 Y CB -0.591 37.947 38.460 0.130 0.000 0.980 131 Y HN 0.328 nan 8.280 nan 0.000 0.499 132 E N -0.398 119.732 120.200 -0.116 0.000 2.153 132 E HA -0.236 4.259 4.350 0.243 0.000 0.194 132 E C 1.696 178.325 176.600 0.048 0.000 0.988 132 E CA 1.341 57.736 56.400 -0.008 0.000 0.811 132 E CB -0.233 29.562 29.700 0.159 0.000 0.746 132 E HN 0.615 nan 8.360 nan 0.000 0.466 133 D N 0.242 120.657 120.400 0.025 0.000 2.178 133 D HA -0.106 4.680 4.640 0.243 0.000 0.202 133 D C 1.795 178.104 176.300 0.016 0.000 0.974 133 D CA 0.774 54.807 54.000 0.056 0.000 0.841 133 D CB 0.146 41.026 40.800 0.133 0.000 0.953 133 D HN 0.076 nan 8.370 nan 0.000 0.478 134 L N -0.948 120.265 121.223 -0.015 0.000 2.162 134 L HA -0.002 4.484 4.340 0.243 0.000 0.205 134 L C 1.910 178.677 176.870 -0.172 0.000 1.086 134 L CA 0.460 55.269 54.840 -0.052 0.000 0.778 134 L CB -0.327 41.743 42.059 0.018 0.000 0.928 134 L HN 0.121 nan 8.230 nan 0.000 0.446 135 Y N -0.806 119.220 120.300 -0.457 0.000 2.286 135 Y HA -0.165 4.533 4.550 0.248 0.000 0.293 135 Y C 1.783 177.228 175.900 -0.758 0.000 1.124 135 Y CA 1.363 59.054 58.100 -0.682 0.000 1.178 135 Y CB 0.068 37.850 38.460 -1.130 0.000 1.010 135 Y HN 0.065 nan 8.280 nan 0.000 0.536 136 Y N -0.882 119.250 120.300 -0.280 0.000 2.457 136 Y HA 0.242 4.947 4.550 0.258 0.000 0.263 136 Y C 2.068 177.805 175.900 -0.273 0.000 1.164 136 Y CA 0.033 57.959 58.100 -0.291 0.000 1.274 136 Y CB -0.203 38.166 38.460 -0.153 0.000 1.097 136 Y HN 0.085 nan 8.280 nan 0.000 0.523 137 G N 0.828 109.533 108.800 -0.159 0.000 2.622 137 G HA2 -0.204 3.901 3.960 0.243 0.000 0.206 137 G HA3 -0.204 3.901 3.960 0.243 0.000 0.206 137 G C 0.158 174.915 174.900 -0.238 0.000 1.458 137 G CA 0.739 45.745 45.100 -0.157 0.000 0.919 137 G HN 0.304 nan 8.290 nan 0.000 0.508 138 N N 0.625 119.149 118.700 -0.294 0.000 2.673 138 N HA 0.274 5.160 4.740 0.243 0.000 0.265 138 N C -2.821 172.404 175.510 -0.476 0.000 1.709 138 N CA -1.207 51.633 53.050 -0.350 0.000 0.792 138 N CB 1.251 39.567 38.487 -0.284 0.000 1.286 138 N HN 0.148 nan 8.380 nan 0.000 0.506 139 P HA 0.179 nan 4.420 nan 0.000 0.274 139 P C -0.488 176.568 177.300 -0.407 0.000 1.237 139 P CA -0.029 62.799 63.100 -0.454 0.000 0.793 139 P CB 1.046 32.536 31.700 -0.351 0.000 0.977 140 Y N -0.029 119.987 120.300 -0.472 0.000 2.300 140 Y HA 0.321 4.939 4.550 0.115 0.000 0.328 140 Y C 1.718 177.493 175.900 -0.209 0.000 1.270 140 Y CA -0.177 57.588 58.100 -0.558 0.000 1.352 140 Y CB 0.771 38.526 38.460 -1.175 0.000 1.286 140 Y HN 0.324 nan 8.280 nan 0.000 0.536 141 R N 0.068 120.536 120.500 -0.054 0.000 2.573 141 R HA 0.506 4.992 4.340 0.243 0.000 0.272 141 R C -0.044 176.302 176.300 0.078 0.000 1.009 141 R CA -0.679 55.218 56.100 -0.338 0.000 1.059 141 R CB 0.891 30.779 30.300 -0.687 0.000 1.112 141 R HN 0.925 nan 8.270 nan 0.000 0.517 142 G N 2.273 111.077 108.800 0.006 0.000 2.865 142 G HA2 0.024 4.130 3.960 0.243 0.000 0.292 142 G HA3 0.024 4.130 3.960 0.243 0.000 0.292 142 G C -0.289 174.624 174.900 0.022 0.000 0.800 142 G CA -0.386 44.783 45.100 0.116 0.000 1.838 142 G HN 0.794 nan 8.290 nan 0.000 0.535 143 D N 0.704 121.162 120.400 0.096 0.000 2.440 143 D HA 0.002 4.788 4.640 0.243 0.000 0.216 143 D C 0.813 177.146 176.300 0.054 0.000 1.150 143 D CA -0.788 53.250 54.000 0.064 0.000 0.832 143 D CB -0.127 40.743 40.800 0.117 0.000 0.992 143 D HN 0.231 nan 8.370 nan 0.000 0.502 144 N N -0.400 118.316 118.700 0.027 0.000 2.782 144 N HA -0.091 4.795 4.740 0.243 0.000 0.251 144 N C 0.229 175.705 175.510 -0.057 0.000 1.101 144 N CA 1.297 54.337 53.050 -0.016 0.000 0.764 144 N CB -1.404 37.085 38.487 0.003 0.000 1.122 144 N HN 0.553 nan 8.380 nan 0.000 0.561 145 G N -1.476 107.286 108.800 -0.062 0.000 2.569 145 G HA2 0.588 4.693 3.960 0.243 0.000 0.300 145 G HA3 0.588 4.693 3.960 0.243 0.000 0.300 145 G C -0.933 173.720 174.900 -0.411 0.000 1.269 145 G CA -0.760 44.243 45.100 -0.161 0.000 0.959 145 G HN 0.131 nan 8.290 nan 0.000 0.478 146 W N 0.306 121.415 121.300 -0.319 0.000 2.313 146 W HA 0.596 5.432 4.660 0.293 0.000 0.328 146 W C 0.390 176.564 176.519 -0.576 0.000 1.197 146 W CA 0.053 57.231 57.345 -0.279 0.000 1.235 146 W CB 0.994 30.360 29.460 -0.155 0.000 1.158 146 W HN 0.328 nan 8.180 nan 0.000 0.578 147 H N 1.100 120.276 119.070 0.176 0.000 2.980 147 H HA 0.421 5.173 4.556 0.327 0.000 0.367 147 H C -0.808 174.492 175.328 -0.046 0.000 1.206 147 H CA -0.973 55.038 56.048 -0.062 0.000 1.126 147 H CB 2.490 31.885 29.762 -0.612 0.000 1.838 147 H HN 0.576 nan 8.280 nan 0.000 0.552 148 E N 0.905 121.170 120.200 0.108 0.000 2.407 148 E HA 0.564 5.060 4.350 0.243 0.000 0.279 148 E C -1.641 175.069 176.600 0.182 0.000 1.012 148 E CA -1.062 55.421 56.400 0.138 0.000 0.800 148 E CB 3.235 33.019 29.700 0.139 0.000 1.276 148 E HN 0.657 nan 8.360 nan 0.000 0.452 149 K N 1.090 121.593 120.400 0.172 0.000 2.642 149 K HA 0.363 4.829 4.320 0.243 0.000 0.290 149 K C -1.336 175.336 176.600 0.120 0.000 1.006 149 K CA -1.035 55.345 56.287 0.155 0.000 0.869 149 K CB 1.280 33.896 32.500 0.193 0.000 1.499 149 K HN 0.397 nan 8.250 nan 0.000 0.403 150 N N 1.197 119.952 118.700 0.092 0.000 2.530 150 N HA 0.211 5.097 4.740 0.243 0.000 0.277 150 N C 0.108 175.667 175.510 0.082 0.000 1.168 150 N CA -0.264 52.836 53.050 0.083 0.000 0.979 150 N CB 0.872 39.397 38.487 0.064 0.000 1.141 150 N HN 0.674 nan 8.380 nan 0.000 0.459 151 L N 1.715 122.994 121.223 0.093 0.000 2.554 151 L HA 0.282 4.768 4.340 0.243 0.000 0.225 151 L C 1.220 178.182 176.870 0.155 0.000 1.104 151 L CA 0.100 54.992 54.840 0.086 0.000 0.866 151 L CB -0.353 41.745 42.059 0.066 0.000 1.047 151 L HN 0.805 nan 8.230 nan 0.000 0.468 152 G N -1.372 107.526 108.800 0.163 0.000 2.712 152 G HA2 -0.260 3.846 3.960 0.243 0.000 0.683 152 G HA3 -0.260 3.846 3.960 0.243 0.000 0.683 152 G C -0.287 174.824 174.900 0.352 0.000 1.320 152 G CA -0.418 44.792 45.100 0.184 0.000 0.847 152 G HN 0.133 nan 8.290 nan 0.000 0.553 153 Y N -1.582 118.722 120.300 0.005 0.000 4.079 153 Y HA -0.100 4.595 4.550 0.242 0.000 0.223 153 Y C 2.476 178.391 175.900 0.025 0.000 1.155 153 Y CA 2.432 60.541 58.100 0.014 0.000 1.805 153 Y CB -1.673 36.796 38.460 0.014 0.000 1.571 153 Y HN 2.763 nan 8.280 nan 0.000 0.654 154 G N -1.231 107.644 108.800 0.125 0.000 2.184 154 G HA2 -0.327 3.779 3.960 0.243 0.000 0.264 154 G HA3 -0.327 3.779 3.960 0.243 0.000 0.264 154 G C 0.131 175.095 174.900 0.106 0.000 0.975 154 G CA 0.405 45.562 45.100 0.095 0.000 0.642 154 G HN 0.513 nan 8.290 nan 0.000 0.536 155 L N 0.096 121.400 121.223 0.134 0.000 2.334 155 L HA 0.869 5.355 4.340 0.243 0.000 0.270 155 L C 0.831 177.769 176.870 0.114 0.000 1.018 155 L CA -1.215 53.700 54.840 0.124 0.000 0.811 155 L CB 1.655 43.794 42.059 0.133 0.000 1.271 155 L HN 0.471 nan 8.230 nan 0.000 0.443 156 R N 1.688 122.256 120.500 0.114 0.000 2.781 156 R HA 0.840 5.326 4.340 0.243 0.000 0.269 156 R C -1.481 174.899 176.300 0.134 0.000 1.025 156 R CA -0.971 55.197 56.100 0.113 0.000 0.914 156 R CB 2.173 32.532 30.300 0.098 0.000 1.236 156 R HN 0.569 nan 8.270 nan 0.000 0.465 157 M N 0.033 119.721 119.600 0.148 0.000 2.550 157 M HA 0.612 5.238 4.480 0.243 0.000 0.292 157 M C -1.526 174.893 176.300 0.199 0.000 1.221 157 M CA -0.459 54.951 55.300 0.183 0.000 0.873 157 M CB 2.733 35.455 32.600 0.204 0.000 1.727 157 M HN 0.674 nan 8.290 nan 0.000 0.459 158 K N 1.173 121.714 120.400 0.234 0.000 2.501 158 K HA 0.868 5.333 4.320 0.243 0.000 0.252 158 K C -1.255 175.571 176.600 0.377 0.000 0.934 158 K CA -0.360 56.093 56.287 0.277 0.000 0.797 158 K CB 2.208 34.838 32.500 0.217 0.000 1.270 158 K HN 1.168 nan 8.250 nan 0.000 0.431 159 G N 2.587 111.649 108.800 0.436 0.000 2.490 159 G HA2 0.523 4.629 3.960 0.243 0.000 0.308 159 G HA3 0.523 4.629 3.960 0.243 0.000 0.308 159 G C -1.966 172.828 174.900 -0.175 0.000 1.286 159 G CA -0.632 44.599 45.100 0.217 0.000 0.825 159 G HN 0.662 nan 8.290 nan 0.000 0.479 160 I N -0.960 119.191 120.570 -0.698 0.000 2.882 160 I HA 0.753 5.069 4.170 0.243 0.000 0.298 160 I C -1.857 173.775 176.117 -0.809 0.000 1.462 160 I CA -1.201 59.642 61.300 -0.762 0.000 1.000 160 I CB 2.188 39.402 38.000 -1.310 0.000 1.340 160 I HN 0.820 nan 8.210 nan 0.000 0.462 161 M N 5.969 125.205 119.600 -0.608 0.000 2.327 161 M HA 0.449 5.075 4.480 0.243 0.000 0.298 161 M C -0.743 175.447 176.300 -0.184 0.000 1.065 161 M CA -0.303 54.696 55.300 -0.502 0.000 0.916 161 M CB 2.036 34.222 32.600 -0.689 0.000 1.630 161 M HN 0.796 nan 8.290 nan 0.000 0.442 162 T N 0.558 115.017 114.554 -0.159 0.000 2.754 162 T HA 0.277 4.773 4.350 0.243 0.000 0.286 162 T C 0.975 175.643 174.700 -0.053 0.000 0.997 162 T CA -0.074 61.977 62.100 -0.081 0.000 0.982 162 T CB 0.795 69.605 68.868 -0.097 0.000 1.027 162 T HN 0.772 nan 8.240 nan 0.000 0.529 163 S N -1.046 114.621 115.700 -0.055 0.000 2.535 163 S HA 0.491 5.107 4.470 0.243 0.000 0.214 163 S C 0.877 175.387 174.600 -0.149 0.000 0.980 163 S CA -0.280 57.879 58.200 -0.069 0.000 0.907 163 S CB -0.345 62.806 63.200 -0.082 0.000 0.790 163 S HN 1.064 nan 8.310 nan 0.000 0.510 164 A N 1.014 123.740 122.820 -0.157 0.000 2.378 164 A HA 0.793 5.259 4.320 0.243 0.000 0.293 164 A C 1.526 179.068 177.584 -0.070 0.000 1.250 164 A CA -0.241 51.640 52.037 -0.258 0.000 0.915 164 A CB -0.452 18.431 19.000 -0.196 0.000 1.402 164 A HN 0.329 nan 8.150 nan 0.000 0.502 165 G N -1.094 107.687 108.800 -0.032 0.000 2.470 165 G HA2 0.028 4.134 3.960 0.243 0.000 0.220 165 G HA3 0.028 4.134 3.960 0.243 0.000 0.220 165 G C 0.333 175.282 174.900 0.081 0.000 1.121 165 G CA 0.690 45.895 45.100 0.176 0.000 0.766 165 G HN 0.698 nan 8.290 nan 0.000 0.553 166 E N 0.758 120.959 120.200 0.002 0.000 2.121 166 E HA 0.537 5.032 4.350 0.243 0.000 0.255 166 E C -0.462 176.093 176.600 -0.075 0.000 0.906 166 E CA -0.518 55.861 56.400 -0.035 0.000 0.745 166 E CB 1.481 31.152 29.700 -0.049 0.000 1.155 166 E HN 0.206 nan 8.360 nan 0.000 0.424 167 A N 3.745 126.515 122.820 -0.083 0.000 2.312 167 A HA 0.507 4.973 4.320 0.243 0.000 0.326 167 A C -0.276 177.174 177.584 -0.223 0.000 1.172 167 A CA -0.641 51.318 52.037 -0.132 0.000 0.821 167 A CB 0.851 19.808 19.000 -0.072 0.000 1.166 167 A HN 0.418 nan 8.150 nan 0.000 0.493 168 K N 1.223 121.438 120.400 -0.308 0.000 2.324 168 K HA 0.585 5.051 4.320 0.243 0.000 0.253 168 K C -1.244 175.107 176.600 -0.415 0.000 0.932 168 K CA -0.259 55.770 56.287 -0.430 0.000 0.799 168 K CB 2.231 34.282 32.500 -0.749 0.000 1.154 168 K HN 0.781 nan 8.250 nan 0.000 0.425 169 M N 2.954 122.346 119.600 -0.347 0.000 2.151 169 M HA 0.195 4.821 4.480 0.243 0.000 0.290 169 M C -1.647 174.511 176.300 -0.237 0.000 0.965 169 M CA -0.433 54.648 55.300 -0.364 0.000 0.930 169 M CB 1.844 34.251 32.600 -0.322 0.000 1.560 169 M HN 0.579 nan 8.290 nan 0.000 0.438 170 Q N 5.277 124.942 119.800 -0.224 0.000 2.331 170 Q HA 0.722 5.208 4.340 0.243 0.000 0.267 170 Q C -1.873 174.107 176.000 -0.034 0.000 1.006 170 Q CA -0.557 55.232 55.803 -0.024 0.000 0.818 170 Q CB 1.694 30.547 28.738 0.192 0.000 1.276 170 Q HN 0.835 nan 8.270 nan 0.000 0.450 171 I N 2.731 123.352 120.570 0.086 0.000 2.686 171 I HA 0.466 4.782 4.170 0.243 0.000 0.295 171 I C -0.920 175.326 176.117 0.215 0.000 1.114 171 I CA -0.876 60.518 61.300 0.157 0.000 1.038 171 I CB 2.398 40.501 38.000 0.171 0.000 1.238 171 I HN 0.416 nan 8.210 nan 0.000 0.420 172 K N 5.990 126.531 120.400 0.235 0.000 2.426 172 K HA 0.532 4.998 4.320 0.243 0.000 0.254 172 K C -1.572 175.160 176.600 0.219 0.000 0.936 172 K CA -0.617 55.795 56.287 0.209 0.000 0.801 172 K CB 1.708 34.309 32.500 0.168 0.000 1.139 172 K HN 0.443 nan 8.250 nan 0.000 0.424 173 I N 3.394 124.117 120.570 0.256 0.000 2.330 173 I HA 0.214 4.530 4.170 0.243 0.000 0.286 173 I C 0.015 176.253 176.117 0.202 0.000 1.025 173 I CA -0.318 61.142 61.300 0.267 0.000 1.197 173 I CB 0.774 39.029 38.000 0.425 0.000 1.358 173 I HN 0.481 nan 8.210 nan 0.000 0.467 174 S N 6.966 122.756 115.700 0.150 0.000 2.681 174 S HA 0.796 5.412 4.470 0.243 0.000 0.299 174 S C 0.166 174.826 174.600 0.100 0.000 1.113 174 S CA -0.772 57.491 58.200 0.105 0.000 1.013 174 S CB 2.545 65.793 63.200 0.079 0.000 1.076 174 S HN 0.720 nan 8.310 nan 0.000 0.534 175 R N 0.000 120.544 120.500 0.074 0.000 2.786 175 R HA 0.000 4.486 4.340 0.243 0.000 0.208 175 R CA 0.000 56.141 56.100 0.068 0.000 0.921 175 R CB 0.000 30.339 30.300 0.065 0.000 0.687 175 R HN 0.000 nan 8.270 nan 0.000 0.535