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 1eqw_1_A DATA FIRST_RESID 2 DATA SEQUENCE NTLTVKMSGT GENIGEITVS ETPYGLLFTP HLNGLTPGIH GFHVHTNPSc DATA SEQUENCE MVPALMAGGH LDPEKTKHLG PYNDKGHLGD LPGLVVNADG TATYPLLAPR DATA SEQUENCE LXXKSLSELK GHSLMIHKGG DNYSXXXXDK PAPLGGGGAR FAcGVIE 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.493 175.510 -0.028 0.000 1.280 2 N CA 0.000 53.038 53.050 -0.021 0.000 0.885 2 N CB 0.000 38.476 38.487 -0.018 0.000 1.341 3 T N -0.565 113.976 114.554 -0.022 0.000 2.942 3 T HA 0.795 5.164 4.350 0.032 0.000 0.289 3 T C -0.736 173.951 174.700 -0.022 0.000 1.044 3 T CA -0.745 61.340 62.100 -0.024 0.000 1.023 3 T CB 2.602 71.466 68.868 -0.007 0.000 1.123 3 T HN 0.134 nan 8.240 nan 0.000 0.512 4 L N 0.763 121.971 121.223 -0.026 0.000 2.493 4 L HA 0.647 5.006 4.340 0.032 0.000 0.265 4 L C -0.841 176.034 176.870 0.007 0.000 0.954 4 L CA -0.108 54.724 54.840 -0.014 0.000 0.844 4 L CB 2.562 44.602 42.059 -0.031 0.000 1.302 4 L HN 0.979 nan 8.230 nan 0.000 0.405 5 T N 3.498 118.068 114.554 0.028 0.000 2.823 5 T HA 0.738 5.107 4.350 0.032 0.000 0.279 5 T C -1.071 173.665 174.700 0.059 0.000 0.998 5 T CA -0.434 61.697 62.100 0.052 0.000 0.994 5 T CB 1.684 70.585 68.868 0.055 0.000 0.960 5 T HN 0.304 nan 8.240 nan 0.000 0.448 6 V N 4.003 123.965 119.914 0.080 0.000 2.482 6 V HA 0.378 4.517 4.120 0.032 0.000 0.295 6 V C -0.112 176.031 176.094 0.081 0.000 1.026 6 V CA -1.101 61.250 62.300 0.086 0.000 0.856 6 V CB 1.639 33.536 31.823 0.123 0.000 1.001 6 V HN 0.747 nan 8.190 nan 0.000 0.424 7 K N 5.131 125.567 120.400 0.060 0.000 2.276 7 K HA 0.555 4.894 4.320 0.032 0.000 0.283 7 K C -0.566 176.061 176.600 0.044 0.000 1.044 7 K CA -0.400 55.917 56.287 0.050 0.000 0.944 7 K CB 0.794 33.314 32.500 0.034 0.000 1.012 7 K HN 0.431 nan 8.250 nan 0.000 0.472 8 M N 1.759 121.382 119.600 0.039 0.000 2.336 8 M HA 0.068 4.567 4.480 0.032 0.000 0.342 8 M C 1.168 177.468 176.300 0.000 0.000 1.128 8 M CA -0.260 55.055 55.300 0.026 0.000 1.016 8 M CB 1.106 33.726 32.600 0.034 0.000 1.665 8 M HN 0.883 nan 8.290 nan 0.000 0.445 9 S N 0.958 116.644 115.700 -0.024 0.000 2.446 9 S HA -0.249 4.240 4.470 0.032 0.000 0.328 9 S C 0.724 175.309 174.600 -0.024 0.000 1.346 9 S CA 1.702 59.889 58.200 -0.020 0.000 1.166 9 S CB -1.559 61.630 63.200 -0.019 0.000 1.238 9 S HN 1.663 nan 8.310 nan 0.000 0.770 10 G N -1.098 107.682 108.800 -0.033 0.000 2.356 10 G HA2 0.373 4.351 3.960 0.032 0.000 0.266 10 G HA3 0.373 4.351 3.960 0.032 0.000 0.266 10 G C -0.795 174.075 174.900 -0.049 0.000 1.312 10 G CA -0.233 44.846 45.100 -0.035 0.000 0.922 10 G HN 0.752 nan 8.290 nan 0.000 0.480 11 T N 1.036 115.562 114.554 -0.046 0.000 2.851 11 T HA 0.544 4.913 4.350 0.032 0.000 0.298 11 T C 1.009 175.672 174.700 -0.062 0.000 0.977 11 T CA 0.766 62.831 62.100 -0.057 0.000 1.126 11 T CB 1.094 69.936 68.868 -0.043 0.000 0.916 11 T HN 1.147 nan 8.240 nan 0.000 0.529 12 G N 1.501 110.249 108.800 -0.087 0.000 2.736 12 G HA2 0.413 4.392 3.960 0.032 0.000 0.229 12 G HA3 0.413 4.392 3.960 0.032 0.000 0.229 12 G C -0.140 174.715 174.900 -0.074 0.000 1.380 12 G CA -0.501 44.546 45.100 -0.089 0.000 1.040 12 G HN 0.532 nan 8.290 nan 0.000 0.568 13 E N 0.133 120.290 120.200 -0.071 0.000 2.418 13 E HA -0.015 4.354 4.350 0.032 0.000 0.261 13 E C 0.047 176.622 176.600 -0.043 0.000 1.070 13 E CA -0.073 56.300 56.400 -0.046 0.000 0.931 13 E CB 0.757 30.438 29.700 -0.032 0.000 0.954 13 E HN 0.417 nan 8.360 nan 0.000 0.439 14 N N 1.824 120.512 118.700 -0.021 0.000 2.520 14 N HA 0.062 4.821 4.740 0.032 0.000 0.273 14 N C 0.440 175.951 175.510 0.002 0.000 1.155 14 N CA 0.015 53.059 53.050 -0.010 0.000 0.967 14 N CB 0.309 38.795 38.487 -0.001 0.000 1.092 14 N HN 0.485 nan 8.380 nan 0.000 0.457 15 I N 0.205 120.781 120.570 0.010 0.000 3.833 15 I HA 0.621 4.810 4.170 0.032 0.000 0.328 15 I C 0.685 176.821 176.117 0.031 0.000 1.554 15 I CA -0.380 60.935 61.300 0.026 0.000 1.116 15 I CB -0.185 37.843 38.000 0.045 0.000 1.182 15 I HN 0.654 nan 8.210 nan 0.000 0.459 16 G N 2.064 110.885 108.800 0.034 0.000 2.352 16 G HA2 -0.016 3.962 3.960 0.032 0.000 0.324 16 G HA3 -0.016 3.962 3.960 0.032 0.000 0.324 16 G C -1.210 173.729 174.900 0.065 0.000 1.249 16 G CA -0.179 44.954 45.100 0.054 0.000 1.053 16 G HN 0.738 nan 8.290 nan 0.000 0.492 17 E N -1.479 118.784 120.200 0.104 0.000 2.408 17 E HA 0.740 5.109 4.350 0.032 0.000 0.275 17 E C -1.180 175.479 176.600 0.098 0.000 0.935 17 E CA -1.199 55.268 56.400 0.112 0.000 0.775 17 E CB 2.350 32.130 29.700 0.133 0.000 1.277 17 E HN 0.672 nan 8.360 nan 0.000 0.455 18 I N 1.330 121.945 120.570 0.074 0.000 2.433 18 I HA 0.299 4.488 4.170 0.032 0.000 0.292 18 I C -0.699 175.452 176.117 0.057 0.000 1.001 18 I CA -0.779 60.530 61.300 0.016 0.000 1.119 18 I CB 2.262 40.337 38.000 0.124 0.000 1.289 18 I HN 0.501 nan 8.210 nan 0.000 0.438 19 T N 5.586 120.139 114.554 -0.001 0.000 2.749 19 T HA 0.438 4.806 4.350 0.032 0.000 0.287 19 T C -0.142 174.534 174.700 -0.041 0.000 0.970 19 T CA -0.453 61.672 62.100 0.042 0.000 0.980 19 T CB 1.464 70.421 68.868 0.149 0.000 0.924 19 T HN 0.171 nan 8.240 nan 0.000 0.456 20 V N 4.015 123.866 119.914 -0.105 0.000 2.427 20 V HA 0.696 4.835 4.120 0.032 0.000 0.286 20 V C 0.220 176.201 176.094 -0.188 0.000 1.034 20 V CA -0.725 61.400 62.300 -0.292 0.000 0.893 20 V CB 1.394 32.950 31.823 -0.446 0.000 0.982 20 V HN 1.069 nan 8.190 nan 0.000 0.452 21 S N 2.844 118.433 115.700 -0.185 0.000 2.570 21 S HA 0.669 5.158 4.470 0.032 0.000 0.286 21 S C -0.937 173.608 174.600 -0.091 0.000 1.099 21 S CA -1.081 57.059 58.200 -0.100 0.000 0.913 21 S CB 2.009 65.180 63.200 -0.048 0.000 1.085 21 S HN 0.678 nan 8.310 nan 0.000 0.480 22 E N 1.337 121.503 120.200 -0.057 0.000 2.249 22 E HA 0.543 4.912 4.350 0.032 0.000 0.280 22 E C -0.089 176.501 176.600 -0.017 0.000 1.016 22 E CA -0.633 55.744 56.400 -0.038 0.000 0.830 22 E CB 1.455 31.134 29.700 -0.035 0.000 1.081 22 E HN 0.795 nan 8.360 nan 0.000 0.395 23 T N -1.145 113.411 114.554 0.002 0.000 2.887 23 T HA 0.336 4.705 4.350 0.032 0.000 0.292 23 T C -2.286 172.370 174.700 -0.072 0.000 1.087 23 T CA -2.101 60.008 62.100 0.014 0.000 1.009 23 T CB 1.496 70.440 68.868 0.126 0.000 1.203 23 T HN 0.020 nan 8.240 nan 0.000 0.518 24 P HA 0.087 nan 4.420 nan 0.000 0.231 24 P C -0.159 176.762 177.300 -0.632 0.000 1.158 24 P CA 0.810 63.612 63.100 -0.497 0.000 0.763 24 P CB -0.247 31.015 31.700 -0.729 0.000 0.805 25 Y N -2.311 117.997 120.300 0.014 0.000 2.500 25 Y HA 0.519 5.087 4.550 0.030 0.000 0.246 25 Y C 1.389 177.312 175.900 0.037 0.000 1.146 25 Y CA 0.042 58.155 58.100 0.023 0.000 1.230 25 Y CB 0.511 38.985 38.460 0.023 0.000 1.214 25 Y HN -0.106 nan 8.280 nan 0.000 0.526 26 G N 0.013 108.888 108.800 0.125 0.000 2.343 26 G HA2 0.028 4.007 3.960 0.032 0.000 0.465 26 G HA3 0.028 4.007 3.960 0.032 0.000 0.465 26 G C -1.938 173.015 174.900 0.089 0.000 1.282 26 G CA -1.399 43.766 45.100 0.108 0.000 0.996 26 G HN -0.108 nan 8.290 nan 0.000 0.521 27 L N 0.013 121.287 121.223 0.085 0.000 2.410 27 L HA 0.624 4.983 4.340 0.032 0.000 0.273 27 L C 0.326 177.225 176.870 0.048 0.000 1.152 27 L CA -0.215 54.622 54.840 -0.004 0.000 0.855 27 L CB 1.106 43.140 42.059 -0.041 0.000 1.129 27 L HN 0.686 nan 8.230 nan 0.000 0.463 28 L N 5.062 126.244 121.223 -0.067 0.000 2.305 28 L HA 0.509 4.868 4.340 0.032 0.000 0.284 28 L C -1.097 175.723 176.870 -0.083 0.000 1.013 28 L CA 0.096 54.957 54.840 0.035 0.000 0.819 28 L CB 0.703 42.778 42.059 0.027 0.000 1.227 28 L HN 0.271 nan 8.230 nan 0.000 0.417 29 F N 3.289 123.288 119.950 0.082 0.000 2.334 29 F HA 0.417 4.960 4.527 0.027 0.000 0.367 29 F C 0.566 176.366 175.800 -0.001 0.000 1.115 29 F CA -0.434 57.623 58.000 0.095 0.000 1.116 29 F CB 1.155 40.313 39.000 0.264 0.000 1.230 29 F HN 0.357 nan 8.300 nan 0.000 0.484 30 T N 5.997 120.572 114.554 0.036 0.000 2.781 30 T HA 0.287 4.655 4.350 0.032 0.000 0.305 30 T C -2.514 171.971 174.700 -0.358 0.000 1.001 30 T CA -1.429 60.605 62.100 -0.110 0.000 0.950 30 T CB 0.783 69.603 68.868 -0.080 0.000 0.955 30 T HN 0.212 nan 8.240 nan 0.000 0.471 31 P HA 0.304 nan 4.420 nan 0.000 0.281 31 P C -0.868 176.135 177.300 -0.495 0.000 1.249 31 P CA -0.599 62.276 63.100 -0.374 0.000 0.810 31 P CB 0.925 32.492 31.700 -0.221 0.000 1.008 32 H N 2.312 121.383 119.070 0.002 0.000 2.511 32 H HA 0.388 4.963 4.556 0.032 0.000 0.228 32 H C -0.074 175.252 175.328 -0.004 0.000 1.424 32 H CA -0.167 55.883 56.048 0.003 0.000 1.321 32 H CB -0.113 29.654 29.762 0.008 0.000 1.720 32 H HN 0.254 nan 8.280 nan 0.000 0.512 33 L N 1.357 122.605 121.223 0.041 0.000 2.304 33 L HA 0.486 4.844 4.340 0.032 0.000 0.268 33 L C 0.307 177.184 176.870 0.011 0.000 1.010 33 L CA -1.109 53.741 54.840 0.016 0.000 0.813 33 L CB 1.650 43.688 42.059 -0.037 0.000 1.315 33 L HN 0.349 nan 8.230 nan 0.000 0.445 34 N N -2.054 116.652 118.700 0.011 0.000 2.972 34 N HA 0.549 5.308 4.740 0.032 0.000 0.262 34 N C 0.021 175.543 175.510 0.019 0.000 1.478 34 N CA -0.178 52.878 53.050 0.010 0.000 0.841 34 N CB 1.412 39.912 38.487 0.021 0.000 1.512 34 N HN 0.805 nan 8.380 nan 0.000 0.548 35 G N -0.974 107.838 108.800 0.021 0.000 2.323 35 G HA2 -0.159 3.820 3.960 0.032 0.000 0.292 35 G HA3 -0.159 3.820 3.960 0.032 0.000 0.292 35 G C -0.955 173.972 174.900 0.044 0.000 1.040 35 G CA 0.523 45.654 45.100 0.052 0.000 0.942 35 G HN 0.417 nan 8.290 nan 0.000 0.506 36 L N -0.780 120.396 121.223 -0.079 0.000 2.303 36 L HA 0.748 5.106 4.340 0.032 0.000 0.266 36 L C 0.859 177.605 176.870 -0.207 0.000 1.011 36 L CA -0.458 54.215 54.840 -0.278 0.000 0.818 36 L CB 1.424 43.248 42.059 -0.392 0.000 1.326 36 L HN 0.216 nan 8.230 nan 0.000 0.435 37 T N 2.487 116.918 114.554 -0.206 0.000 2.832 37 T HA 0.367 4.736 4.350 0.032 0.000 0.296 37 T C -2.380 172.373 174.700 0.088 0.000 0.968 37 T CA -1.174 60.910 62.100 -0.027 0.000 1.107 37 T CB 0.826 69.681 68.868 -0.020 0.000 0.916 37 T HN 0.211 nan 8.240 nan 0.000 0.517 38 P HA 0.345 nan 4.420 nan 0.000 0.266 38 P C 0.455 177.776 177.300 0.034 0.000 1.180 38 P CA 0.899 64.013 63.100 0.022 0.000 0.765 38 P CB 0.174 31.871 31.700 -0.006 0.000 0.806 39 G N 1.445 110.261 108.800 0.027 0.000 2.352 39 G HA2 -0.068 3.911 3.960 0.032 0.000 0.324 39 G HA3 -0.068 3.911 3.960 0.032 0.000 0.324 39 G C -1.329 173.589 174.900 0.030 0.000 1.249 39 G CA -0.814 44.278 45.100 -0.012 0.000 1.053 39 G HN 0.475 nan 8.290 nan 0.000 0.492 40 I N 1.231 121.772 120.570 -0.048 0.000 2.336 40 I HA 0.493 4.682 4.170 0.032 0.000 0.292 40 I C -0.209 175.854 176.117 -0.089 0.000 0.991 40 I CA -0.672 60.622 61.300 -0.010 0.000 1.227 40 I CB 1.599 39.574 38.000 -0.041 0.000 1.366 40 I HN 0.456 nan 8.210 nan 0.000 0.466 41 H N 3.196 122.252 119.070 -0.023 0.000 2.492 41 H HA 0.452 5.026 4.556 0.031 0.000 0.345 41 H C 0.435 175.797 175.328 0.057 0.000 1.136 41 H CA -0.466 55.586 56.048 0.007 0.000 1.202 41 H CB 1.725 31.475 29.762 -0.020 0.000 1.524 41 H HN 0.712 nan 8.280 nan 0.000 0.506 42 G N 1.577 110.484 108.800 0.179 0.000 2.305 42 G HA2 0.202 4.181 3.960 0.032 0.000 0.243 42 G HA3 0.202 4.181 3.960 0.032 0.000 0.243 42 G C -1.009 173.900 174.900 0.015 0.000 1.288 42 G CA 0.166 45.318 45.100 0.086 0.000 0.901 42 G HN 0.417 nan 8.290 nan 0.000 0.516 43 F N 3.567 123.201 119.950 -0.527 0.000 2.659 43 F HA 0.518 5.069 4.527 0.039 0.000 0.342 43 F C -0.608 174.843 175.800 -0.581 0.000 1.168 43 F CA -1.306 56.440 58.000 -0.424 0.000 1.003 43 F CB 0.960 39.846 39.000 -0.190 0.000 1.267 43 F HN 0.652 nan 8.300 nan 0.000 0.463 44 H N 2.714 121.648 119.070 -0.225 0.000 2.928 44 H HA 0.679 5.255 4.556 0.032 0.000 0.371 44 H C -1.230 173.919 175.328 -0.297 0.000 1.186 44 H CA -1.447 54.357 56.048 -0.406 0.000 1.134 44 H CB 1.762 31.179 29.762 -0.575 0.000 1.824 44 H HN 0.227 nan 8.280 nan 0.000 0.554 45 V N 2.403 122.208 119.914 -0.181 0.000 2.461 45 V HA 0.114 4.253 4.120 0.032 0.000 0.275 45 V C 0.160 176.257 176.094 0.005 0.000 1.047 45 V CA -0.252 62.003 62.300 -0.075 0.000 0.955 45 V CB 0.060 31.811 31.823 -0.120 0.000 0.988 45 V HN 0.710 nan 8.190 nan 0.000 0.471 46 H N 2.661 121.699 119.070 -0.054 0.000 2.502 46 H HA 0.246 4.823 4.556 0.035 0.000 0.338 46 H C 0.900 176.237 175.328 0.016 0.000 1.155 46 H CA -0.491 55.555 56.048 -0.004 0.000 1.237 46 H CB 2.146 31.939 29.762 0.053 0.000 1.534 46 H HN 0.651 nan 8.280 nan 0.000 0.523 47 T N 1.066 115.678 114.554 0.096 0.000 2.595 47 T HA -0.135 4.234 4.350 0.032 0.000 0.264 47 T C 0.766 175.626 174.700 0.266 0.000 1.058 47 T CA 0.903 63.079 62.100 0.127 0.000 1.166 47 T CB -0.120 68.788 68.868 0.067 0.000 0.863 47 T HN 0.519 nan 8.240 nan 0.000 0.415 48 N N 2.376 121.181 118.700 0.175 0.000 2.530 48 N HA 0.186 4.945 4.740 0.032 0.000 0.273 48 N C -2.693 172.884 175.510 0.112 0.000 1.173 48 N CA -1.658 51.469 53.050 0.128 0.000 0.967 48 N CB 0.743 39.282 38.487 0.087 0.000 1.109 48 N HN 0.126 nan 8.380 nan 0.000 0.453 49 P HA 0.110 nan 4.420 nan 0.000 0.228 49 P C -0.638 176.680 177.300 0.030 0.000 1.748 49 P CA 0.234 63.357 63.100 0.038 0.000 0.909 49 P CB 0.132 31.832 31.700 -0.001 0.000 1.882 50 S N -0.605 115.117 115.700 0.036 0.000 2.533 50 S HA 0.354 4.843 4.470 0.032 0.000 0.271 50 S C 0.040 174.645 174.600 0.008 0.000 1.143 50 S CA -0.437 57.774 58.200 0.019 0.000 0.891 50 S CB 0.648 63.860 63.200 0.019 0.000 1.105 50 S HN 0.115 nan 8.310 nan 0.000 0.468 51 c N 4.228 122.823 118.600 -0.008 0.000 3.243 51 c HA 0.440 5.029 4.570 0.032 0.000 0.286 51 c C 0.154 174.225 174.090 -0.031 0.000 1.373 51 c CA -0.512 55.799 56.329 -0.030 0.000 1.749 51 c CB -1.078 41.410 42.510 -0.037 0.000 2.313 51 c HN 0.730 nan 8.230 nan 0.000 0.644 52 M N 1.591 121.181 119.600 -0.018 0.000 2.252 52 M HA 0.118 4.617 4.480 0.032 0.000 0.348 52 M C 0.514 176.804 176.300 -0.017 0.000 1.334 52 M CA 0.601 55.891 55.300 -0.017 0.000 1.071 52 M CB -0.285 32.310 32.600 -0.008 0.000 1.763 52 M HN 0.023 nan 8.290 nan 0.000 0.452 53 V N 5.539 125.457 119.914 0.008 0.000 3.972 53 V HA -0.207 3.932 4.120 0.032 0.000 0.401 53 V C -1.885 174.209 176.094 0.001 0.000 1.430 53 V CA -0.320 61.987 62.300 0.011 0.000 1.803 53 V CB -1.251 30.585 31.823 0.021 0.000 1.686 53 V HN 0.713 nan 8.190 nan 0.000 0.457 54 P HA 0.256 nan 4.420 nan 0.000 0.261 54 P C 0.626 177.903 177.300 -0.038 0.000 1.173 54 P CA 1.256 64.338 63.100 -0.031 0.000 0.760 54 P CB 0.390 32.064 31.700 -0.044 0.000 0.783 55 A N 2.357 125.149 122.820 -0.047 0.000 2.826 55 A HA -0.239 4.099 4.320 0.032 0.000 0.274 55 A C 1.242 178.810 177.584 -0.028 0.000 1.443 55 A CA 0.948 52.952 52.037 -0.055 0.000 0.833 55 A CB -2.344 16.593 19.000 -0.104 0.000 1.023 55 A HN 0.562 nan 8.150 nan 0.000 0.600 56 L N -1.032 120.189 121.223 -0.003 0.000 2.131 56 L HA -0.080 4.279 4.340 0.032 0.000 0.210 56 L C 2.209 179.099 176.870 0.033 0.000 1.092 56 L CA 2.663 57.517 54.840 0.023 0.000 0.759 56 L CB -0.413 41.659 42.059 0.022 0.000 0.903 56 L HN 0.573 nan 8.230 nan 0.000 0.435 57 M N -0.659 118.954 119.600 0.020 0.000 2.632 57 M HA -0.008 4.491 4.480 0.032 0.000 0.256 57 M C 2.137 178.463 176.300 0.043 0.000 1.080 57 M CA 1.053 56.369 55.300 0.027 0.000 1.084 57 M CB -1.828 30.781 32.600 0.015 0.000 1.439 57 M HN 0.427 nan 8.290 nan 0.000 0.509 58 A N 0.008 122.856 122.820 0.047 0.000 2.119 58 A HA 0.378 4.716 4.320 0.032 0.000 0.217 58 A C 1.487 179.163 177.584 0.153 0.000 1.153 58 A CA 1.112 53.195 52.037 0.078 0.000 0.692 58 A CB -0.671 18.335 19.000 0.011 0.000 0.799 58 A HN 0.563 nan 8.150 nan 0.000 0.458 59 G N -2.233 106.652 108.800 0.142 0.000 2.632 59 G HA2 0.246 4.225 3.960 0.032 0.000 0.224 59 G HA3 0.246 4.225 3.960 0.032 0.000 0.224 59 G C 0.471 175.490 174.900 0.198 0.000 1.341 59 G CA -0.272 44.906 45.100 0.131 0.000 0.880 59 G HN 1.389 nan 8.290 nan 0.000 0.566 60 G N -1.983 106.849 108.800 0.053 0.000 2.532 60 G HA2 0.602 4.581 3.960 0.032 0.000 0.291 60 G HA3 0.602 4.581 3.960 0.032 0.000 0.291 60 G C -0.030 174.689 174.900 -0.302 0.000 1.349 60 G CA -0.167 44.876 45.100 -0.096 0.000 1.038 60 G HN 0.877 nan 8.290 nan 0.000 0.518 61 H N -0.719 117.919 119.070 -0.719 0.000 2.848 61 H HA 0.044 4.616 4.556 0.026 0.000 0.341 61 H C 0.146 175.181 175.328 -0.488 0.000 1.060 61 H CA -0.916 54.650 56.048 -0.804 0.000 1.444 61 H CB 1.458 30.633 29.762 -0.978 0.000 1.446 61 H HN 0.177 nan 8.280 nan 0.000 0.583 62 L N 4.046 125.125 121.223 -0.241 0.000 2.700 62 L HA -0.082 4.277 4.340 0.032 0.000 0.272 62 L C -0.125 176.680 176.870 -0.108 0.000 1.176 62 L CA 0.636 55.356 54.840 -0.200 0.000 0.961 62 L CB -0.296 41.591 42.059 -0.287 0.000 1.249 62 L HN 0.622 nan 8.230 nan 0.000 0.487 63 D N 6.153 126.518 120.400 -0.060 0.000 2.468 63 D HA 0.351 5.010 4.640 0.032 0.000 0.272 63 D C -1.879 174.431 176.300 0.016 0.000 1.221 63 D CA -1.508 52.511 54.000 0.033 0.000 0.860 63 D CB 1.223 42.111 40.800 0.147 0.000 1.190 63 D HN 0.271 nan 8.370 nan 0.000 0.509 64 P HA -0.124 nan 4.420 nan 0.000 0.214 64 P C 0.463 177.771 177.300 0.015 0.000 1.163 64 P CA 1.074 64.179 63.100 0.009 0.000 0.889 64 P CB 0.330 32.034 31.700 0.007 0.000 0.790 65 E N -0.300 119.909 120.200 0.014 0.000 2.320 65 E HA 0.022 4.391 4.350 0.032 0.000 0.189 65 E C 0.060 176.668 176.600 0.013 0.000 1.100 65 E CA -0.104 56.302 56.400 0.011 0.000 1.009 65 E CB -0.563 29.140 29.700 0.004 0.000 1.145 65 E HN 0.146 nan 8.360 nan 0.000 0.454 66 K N 1.003 121.416 120.400 0.022 0.000 3.415 66 K HA -0.216 4.123 4.320 0.032 0.000 0.271 66 K C 1.020 177.632 176.600 0.019 0.000 0.876 66 K CA 1.087 57.389 56.287 0.026 0.000 0.670 66 K CB -2.250 30.259 32.500 0.016 0.000 1.510 66 K HN 0.583 nan 8.250 nan 0.000 0.455 67 T N -1.567 112.997 114.554 0.017 0.000 3.269 67 T HA 0.008 4.377 4.350 0.032 0.000 0.216 67 T C 0.188 174.874 174.700 -0.023 0.000 1.111 67 T CA 0.474 62.562 62.100 -0.020 0.000 2.053 67 T CB 0.176 69.007 68.868 -0.062 0.000 1.224 67 T HN 0.407 nan 8.240 nan 0.000 0.352 68 K N 0.180 120.426 120.400 -0.256 0.000 2.847 68 K HA -0.087 4.252 4.320 0.032 0.000 1.023 68 K C -1.627 174.552 176.600 -0.702 0.000 1.074 68 K CA -0.235 55.857 56.287 -0.326 0.000 0.992 68 K CB -1.071 31.316 32.500 -0.187 0.000 3.427 68 K HN 0.885 nan 8.250 nan 0.000 0.138 69 H N 4.201 122.939 119.070 -0.553 0.000 2.872 69 H HA 0.322 4.894 4.556 0.028 0.000 0.273 69 H C 0.350 175.587 175.328 -0.151 0.000 1.205 69 H CA -0.276 55.551 56.048 -0.368 0.000 1.342 69 H CB 0.296 30.052 29.762 -0.011 0.000 1.469 69 H HN 0.482 nan 8.280 nan 0.000 0.487 70 L N 3.992 124.962 121.223 -0.421 0.000 2.766 70 L HA 0.387 4.746 4.340 0.032 0.000 0.242 70 L C 1.029 177.693 176.870 -0.344 0.000 1.136 70 L CA 0.276 54.952 54.840 -0.274 0.000 0.933 70 L CB 0.070 42.019 42.059 -0.183 0.000 1.241 70 L HN 0.907 nan 8.230 nan 0.000 0.522 71 G N 1.213 109.671 108.800 -0.570 0.000 2.655 71 G HA2 -0.156 3.823 3.960 0.032 0.000 0.680 71 G HA3 -0.156 3.823 3.960 0.032 0.000 0.680 71 G C -2.472 172.023 174.900 -0.676 0.000 1.302 71 G CA -0.305 44.347 45.100 -0.747 0.000 0.872 71 G HN -0.052 nan 8.290 nan 0.000 0.540 72 P HA 0.078 nan 4.420 nan 0.000 0.245 72 P C 0.484 177.432 177.300 -0.587 0.000 1.212 72 P CA 1.226 63.868 63.100 -0.763 0.000 0.774 72 P CB -0.111 31.049 31.700 -0.900 0.000 0.999 73 Y N -1.989 118.176 120.300 -0.226 0.000 2.500 73 Y HA 0.308 4.878 4.550 0.033 0.000 0.246 73 Y C 0.926 176.768 175.900 -0.096 0.000 1.146 73 Y CA -0.855 57.171 58.100 -0.123 0.000 1.230 73 Y CB 0.332 38.733 38.460 -0.098 0.000 1.214 73 Y HN -0.097 nan 8.280 nan 0.000 0.526 74 N N 1.371 120.040 118.700 -0.050 0.000 2.446 74 N HA 0.061 4.820 4.740 0.032 0.000 0.265 74 N C -0.187 175.285 175.510 -0.063 0.000 0.975 74 N CA 0.016 53.037 53.050 -0.048 0.000 0.928 74 N CB 1.091 39.526 38.487 -0.086 0.000 1.160 74 N HN 0.203 nan 8.380 nan 0.000 0.495 75 D N 2.271 122.652 120.400 -0.031 0.000 2.371 75 D HA -0.040 4.619 4.640 0.032 0.000 0.221 75 D C 0.306 176.581 176.300 -0.043 0.000 0.986 75 D CA 0.904 54.887 54.000 -0.030 0.000 0.899 75 D CB 0.579 41.373 40.800 -0.011 0.000 0.902 75 D HN 0.501 nan 8.370 nan 0.000 0.530 76 K N 0.276 120.643 120.400 -0.056 0.000 2.469 76 K HA 0.242 4.580 4.320 0.032 0.000 0.201 76 K C 0.854 177.392 176.600 -0.103 0.000 1.028 76 K CA -0.321 55.928 56.287 -0.064 0.000 1.170 76 K CB 1.218 33.687 32.500 -0.053 0.000 0.874 76 K HN -0.010 nan 8.250 nan 0.000 0.507 77 G N -0.832 107.890 108.800 -0.130 0.000 3.222 77 G HA2 0.178 4.157 3.960 0.032 0.000 0.263 77 G HA3 0.178 4.157 3.960 0.032 0.000 0.263 77 G C -1.343 173.472 174.900 -0.142 0.000 1.312 77 G CA -0.888 44.082 45.100 -0.217 0.000 0.934 77 G HN 0.246 nan 8.290 nan 0.000 0.577 78 H N 0.414 119.451 119.070 -0.056 0.000 3.187 78 H HA 0.005 4.577 4.556 0.026 0.000 0.286 78 H C 1.457 176.738 175.328 -0.077 0.000 0.944 78 H CA -0.419 55.606 56.048 -0.038 0.000 1.429 78 H CB 1.232 31.022 29.762 0.047 0.000 1.483 78 H HN 0.281 nan 8.280 nan 0.000 0.555 79 L N 3.904 125.154 121.223 0.045 0.000 2.261 79 L HA -0.051 4.308 4.340 0.032 0.000 0.216 79 L C 2.207 179.049 176.870 -0.047 0.000 1.114 79 L CA 1.864 56.694 54.840 -0.016 0.000 0.777 79 L CB -0.461 41.585 42.059 -0.021 0.000 0.910 79 L HN 0.780 nan 8.230 nan 0.000 0.440 80 G N -1.555 107.211 108.800 -0.056 0.000 2.848 80 G HA2 -0.103 3.876 3.960 0.032 0.000 0.208 80 G HA3 -0.103 3.876 3.960 0.032 0.000 0.208 80 G C 0.033 174.850 174.900 -0.138 0.000 1.152 80 G CA -0.093 44.932 45.100 -0.125 0.000 0.789 80 G HN 0.338 nan 8.290 nan 0.000 0.531 81 D N 0.930 121.285 120.400 -0.076 0.000 2.342 81 D HA 0.311 4.970 4.640 0.032 0.000 0.260 81 D C 0.189 176.374 176.300 -0.191 0.000 1.278 81 D CA -0.028 53.935 54.000 -0.063 0.000 0.910 81 D CB 1.472 42.188 40.800 -0.142 0.000 1.079 81 D HN -0.130 nan 8.370 nan 0.000 0.496 82 L N 4.351 125.448 121.223 -0.210 0.000 2.400 82 L HA 0.508 4.867 4.340 0.032 0.000 0.264 82 L C -1.981 174.800 176.870 -0.150 0.000 1.061 82 L CA -2.421 52.222 54.840 -0.329 0.000 0.799 82 L CB 0.216 41.825 42.059 -0.750 0.000 1.240 82 L HN 0.146 nan 8.230 nan 0.000 0.461 83 P HA 0.188 nan 4.420 nan 0.000 0.274 83 P C -0.348 177.131 177.300 0.297 0.000 1.231 83 P CA -0.395 62.769 63.100 0.107 0.000 0.790 83 P CB 0.457 32.269 31.700 0.187 0.000 0.951 84 G N 1.842 110.867 108.800 0.375 0.000 2.353 84 G HA2 0.189 4.168 3.960 0.032 0.000 0.239 84 G HA3 0.189 4.168 3.960 0.032 0.000 0.239 84 G C -0.503 174.511 174.900 0.189 0.000 1.295 84 G CA -0.173 45.085 45.100 0.263 0.000 0.884 84 G HN 0.502 nan 8.290 nan 0.000 0.537 85 L N 3.362 124.654 121.223 0.113 0.000 2.360 85 L HA 0.368 4.727 4.340 0.032 0.000 0.276 85 L C 0.161 177.044 176.870 0.022 0.000 1.121 85 L CA -0.065 54.746 54.840 -0.048 0.000 0.845 85 L CB 1.236 43.129 42.059 -0.277 0.000 1.143 85 L HN 0.233 nan 8.230 nan 0.000 0.452 86 V N 6.515 126.443 119.914 0.022 0.000 2.385 86 V HA 0.306 4.445 4.120 0.032 0.000 0.269 86 V C -0.088 175.999 176.094 -0.011 0.000 1.043 86 V CA -0.554 61.743 62.300 -0.005 0.000 0.906 86 V CB 1.232 33.000 31.823 -0.092 0.000 0.995 86 V HN 0.536 nan 8.190 nan 0.000 0.467 87 V N 6.130 126.044 119.914 -0.000 0.000 2.370 87 V HA 0.376 4.514 4.120 0.032 0.000 0.283 87 V C 0.462 176.548 176.094 -0.015 0.000 1.023 87 V CA -0.912 61.376 62.300 -0.020 0.000 0.857 87 V CB 1.288 33.097 31.823 -0.022 0.000 0.985 87 V HN 0.862 nan 8.190 nan 0.000 0.443 88 N N 3.360 122.050 118.700 -0.016 0.000 2.240 88 N HA 0.121 4.880 4.740 0.032 0.000 0.250 88 N C 1.353 176.855 175.510 -0.013 0.000 1.316 88 N CA 0.409 53.450 53.050 -0.014 0.000 0.894 88 N CB 0.565 39.050 38.487 -0.002 0.000 1.101 88 N HN 0.689 nan 8.380 nan 0.000 0.491 89 A N -0.250 122.563 122.820 -0.011 0.000 2.123 89 A HA -0.094 4.245 4.320 0.032 0.000 0.214 89 A C 0.911 178.491 177.584 -0.007 0.000 1.152 89 A CA 1.050 53.081 52.037 -0.010 0.000 0.728 89 A CB -0.269 18.725 19.000 -0.010 0.000 0.814 89 A HN 0.709 nan 8.150 nan 0.000 0.464 90 D N -1.869 118.528 120.400 -0.005 0.000 2.427 90 D HA 0.277 4.936 4.640 0.032 0.000 0.224 90 D C 1.052 177.349 176.300 -0.005 0.000 1.157 90 D CA 0.534 54.533 54.000 -0.002 0.000 0.828 90 D CB -0.556 40.245 40.800 0.002 0.000 0.974 90 D HN 0.587 nan 8.370 nan 0.000 0.498 91 G N -0.062 108.731 108.800 -0.013 0.000 2.184 91 G HA2 -0.276 3.703 3.960 0.032 0.000 0.264 91 G HA3 -0.276 3.703 3.960 0.032 0.000 0.264 91 G C 0.421 175.304 174.900 -0.028 0.000 0.975 91 G CA 0.623 45.709 45.100 -0.024 0.000 0.642 91 G HN 0.495 nan 8.290 nan 0.000 0.536 92 T N 0.451 114.997 114.554 -0.015 0.000 2.918 92 T HA 0.710 5.079 4.350 0.032 0.000 0.283 92 T C 0.247 174.936 174.700 -0.017 0.000 1.001 92 T CA 0.472 62.568 62.100 -0.008 0.000 1.041 92 T CB 1.914 70.789 68.868 0.012 0.000 1.028 92 T HN 1.462 nan 8.240 nan 0.000 0.511 93 A N 1.180 123.989 122.820 -0.018 0.000 2.357 93 A HA 0.634 4.973 4.320 0.032 0.000 0.295 93 A C 0.750 178.332 177.584 -0.003 0.000 1.121 93 A CA -0.551 51.468 52.037 -0.030 0.000 0.742 93 A CB 0.815 19.758 19.000 -0.096 0.000 1.181 93 A HN 0.918 nan 8.150 nan 0.000 0.454 94 T N -1.304 113.274 114.554 0.040 0.000 3.029 94 T HA 0.159 4.528 4.350 0.032 0.000 0.256 94 T C 0.240 174.988 174.700 0.079 0.000 0.914 94 T CA 0.066 62.200 62.100 0.056 0.000 0.880 94 T CB -0.610 68.310 68.868 0.086 0.000 1.246 94 T HN 0.505 nan 8.240 nan 0.000 0.523 95 Y N 4.902 125.193 120.300 -0.015 0.000 2.745 95 Y HA 0.350 4.919 4.550 0.031 0.000 0.335 95 Y C -2.587 173.318 175.900 0.007 0.000 1.212 95 Y CA -2.119 55.983 58.100 0.003 0.000 1.535 95 Y CB 0.251 38.715 38.460 0.007 0.000 1.220 95 Y HN 0.088 nan 8.280 nan 0.000 0.531 96 P HA 0.156 nan 4.420 nan 0.000 0.271 96 P C -1.193 176.005 177.300 -0.169 0.000 1.216 96 P CA 0.184 63.162 63.100 -0.202 0.000 0.776 96 P CB 0.613 32.196 31.700 -0.196 0.000 0.881 97 L N 3.126 124.395 121.223 0.077 0.000 2.356 97 L HA 0.496 4.855 4.340 0.032 0.000 0.277 97 L C -0.408 176.627 176.870 0.276 0.000 0.996 97 L CA -1.002 53.955 54.840 0.195 0.000 0.822 97 L CB 1.624 43.844 42.059 0.268 0.000 1.256 97 L HN 0.216 nan 8.230 nan 0.000 0.413 98 L N 3.534 124.895 121.223 0.231 0.000 2.272 98 L HA 0.727 5.085 4.340 0.032 0.000 0.289 98 L C -0.014 177.022 176.870 0.276 0.000 1.032 98 L CA -0.039 54.949 54.840 0.247 0.000 0.810 98 L CB 1.416 43.574 42.059 0.165 0.000 1.205 98 L HN 0.675 nan 8.230 nan 0.000 0.422 99 A N 7.562 130.559 122.820 0.296 0.000 2.654 99 A HA 0.552 4.891 4.320 0.032 0.000 0.345 99 A C -1.740 175.960 177.584 0.194 0.000 1.368 99 A CA -1.166 50.997 52.037 0.209 0.000 0.895 99 A CB -0.084 19.047 19.000 0.218 0.000 1.143 99 A HN 0.719 nan 8.150 nan 0.000 0.490 100 P HA -0.190 nan 4.420 nan 0.000 0.223 100 P C 0.960 178.331 177.300 0.118 0.000 1.144 100 P CA 0.966 64.166 63.100 0.167 0.000 0.783 100 P CB 0.230 32.040 31.700 0.182 0.000 0.771 101 R N -1.600 118.955 120.500 0.091 0.000 2.275 101 R HA 0.116 4.474 4.340 0.032 0.000 0.199 101 R C 0.658 176.991 176.300 0.055 0.000 0.989 101 R CA 0.184 56.317 56.100 0.055 0.000 1.016 101 R CB -0.085 30.225 30.300 0.016 0.000 0.918 101 R HN 0.226 nan 8.270 nan 0.000 0.473 106 S N 0.676 116.385 115.700 0.015 0.000 2.541 106 S HA 0.526 5.015 4.470 0.032 0.000 0.280 106 S C 0.894 175.497 174.600 0.006 0.000 1.112 106 S CA -0.625 57.578 58.200 0.004 0.000 0.925 106 S CB 1.115 64.320 63.200 0.008 0.000 1.067 106 S HN 0.134 nan 8.310 nan 0.000 0.479 107 L N 3.049 124.265 121.223 -0.012 0.000 2.187 107 L HA -0.105 4.254 4.340 0.032 0.000 0.213 107 L C 2.643 179.523 176.870 0.016 0.000 1.100 107 L CA 1.611 56.443 54.840 -0.014 0.000 0.765 107 L CB -0.694 41.349 42.059 -0.027 0.000 0.904 107 L HN 0.845 nan 8.230 nan 0.000 0.437 108 S N -0.429 115.282 115.700 0.018 0.000 2.400 108 S HA -0.222 4.267 4.470 0.032 0.000 0.232 108 S C 1.610 176.243 174.600 0.056 0.000 1.025 108 S CA 1.194 59.410 58.200 0.026 0.000 0.993 108 S CB -0.431 62.780 63.200 0.018 0.000 0.808 108 S HN 0.530 nan 8.310 nan 0.000 0.478 109 E N 1.164 121.406 120.200 0.071 0.000 2.333 109 E HA 0.015 4.384 4.350 0.032 0.000 0.198 109 E C 1.620 178.343 176.600 0.205 0.000 1.007 109 E CA 0.885 57.353 56.400 0.115 0.000 0.845 109 E CB -0.361 29.390 29.700 0.085 0.000 0.766 109 E HN 0.574 nan 8.360 nan 0.000 0.507 110 L N 0.557 121.886 121.223 0.176 0.000 2.529 110 L HA 0.051 4.409 4.340 0.032 0.000 0.223 110 L C 0.543 177.531 176.870 0.196 0.000 1.113 110 L CA -0.013 54.976 54.840 0.249 0.000 0.861 110 L CB 0.062 42.222 42.059 0.168 0.000 1.012 110 L HN -0.118 nan 8.230 nan 0.000 0.461 111 K N 1.346 121.786 120.400 0.066 0.000 2.451 111 K HA 0.163 4.502 4.320 0.032 0.000 0.280 111 K C 1.065 177.492 176.600 -0.289 0.000 1.020 111 K CA 0.790 57.043 56.287 -0.057 0.000 1.008 111 K CB 0.296 32.770 32.500 -0.042 0.000 0.917 111 K HN 0.254 nan 8.250 nan 0.000 0.478 112 G N 2.565 111.217 108.800 -0.247 0.000 2.147 112 G HA2 -0.211 3.768 3.960 0.032 0.000 0.244 112 G HA3 -0.211 3.768 3.960 0.032 0.000 0.244 112 G C 0.064 174.685 174.900 -0.465 0.000 1.005 112 G CA 0.275 45.172 45.100 -0.338 0.000 0.713 112 G HN 0.717 nan 8.290 nan 0.000 0.515 113 H N -0.556 118.538 119.070 0.040 0.000 3.471 113 H HA 0.843 5.405 4.556 0.010 0.000 0.318 113 H C 0.375 175.736 175.328 0.055 0.000 1.676 113 H CA 0.109 56.187 56.048 0.050 0.000 1.293 113 H CB 1.362 31.156 29.762 0.053 0.000 1.738 113 H HN 0.728 nan 8.280 nan 0.000 0.690 114 S N 0.165 116.002 115.700 0.229 0.000 2.579 114 S HA 0.598 5.086 4.470 0.032 0.000 0.272 114 S C -1.172 173.496 174.600 0.113 0.000 1.141 114 S CA -0.992 57.289 58.200 0.135 0.000 0.843 114 S CB 1.558 64.810 63.200 0.088 0.000 1.122 114 S HN 0.365 nan 8.310 nan 0.000 0.468 115 L N 1.590 122.867 121.223 0.089 0.000 2.307 115 L HA 0.683 5.042 4.340 0.032 0.000 0.284 115 L C -0.638 176.259 176.870 0.045 0.000 1.023 115 L CA -0.614 54.271 54.840 0.076 0.000 0.810 115 L CB 1.647 43.827 42.059 0.202 0.000 1.231 115 L HN 0.705 nan 8.230 nan 0.000 0.423 116 M N 4.022 123.625 119.600 0.006 0.000 2.465 116 M HA 0.572 5.071 4.480 0.032 0.000 0.316 116 M C -1.224 175.126 176.300 0.082 0.000 1.121 116 M CA -0.029 55.217 55.300 -0.089 0.000 0.934 116 M CB 2.101 34.441 32.600 -0.433 0.000 1.692 116 M HN 0.355 nan 8.290 nan 0.000 0.444 117 I N 4.671 125.256 120.570 0.026 0.000 2.411 117 I HA 0.340 4.528 4.170 0.032 0.000 0.284 117 I C -0.311 175.857 176.117 0.085 0.000 1.012 117 I CA -0.705 60.670 61.300 0.124 0.000 1.119 117 I CB 0.991 39.045 38.000 0.090 0.000 1.261 117 I HN 0.627 nan 8.210 nan 0.000 0.448 118 H N 4.913 124.096 119.070 0.189 0.000 2.505 118 H HA 0.313 4.887 4.556 0.029 0.000 0.358 118 H C 0.401 175.891 175.328 0.270 0.000 1.304 118 H CA -0.476 55.703 56.048 0.218 0.000 1.393 118 H CB 1.792 31.674 29.762 0.200 0.000 1.591 118 H HN 0.487 nan 8.280 nan 0.000 0.595 119 K N 0.678 121.277 120.400 0.332 0.000 2.167 119 K HA 0.022 4.361 4.320 0.032 0.000 0.203 119 K C 1.229 177.827 176.600 -0.002 0.000 1.052 119 K CA 0.588 56.987 56.287 0.187 0.000 0.956 119 K CB 0.105 32.696 32.500 0.152 0.000 0.735 119 K HN 0.577 nan 8.250 nan 0.000 0.451 120 G N -0.075 108.746 108.800 0.036 0.000 2.537 120 G HA2 0.423 4.402 3.960 0.032 0.000 0.297 120 G HA3 0.423 4.402 3.960 0.032 0.000 0.297 120 G C 0.174 175.012 174.900 -0.103 0.000 1.310 120 G CA -0.377 44.681 45.100 -0.070 0.000 1.027 120 G HN 0.232 nan 8.290 nan 0.000 0.505 121 G N -1.735 107.003 108.800 -0.104 0.000 2.666 121 G HA2 0.458 4.437 3.960 0.032 0.000 0.207 121 G HA3 0.458 4.437 3.960 0.032 0.000 0.207 121 G C -1.134 173.766 174.900 0.000 0.000 1.481 121 G CA 0.027 45.080 45.100 -0.079 0.000 1.071 121 G HN 0.593 nan 8.290 nan 0.000 0.572 122 D N -0.989 119.398 120.400 -0.022 0.000 2.688 122 D HA 0.087 4.746 4.640 0.032 0.000 0.210 122 D C -0.194 175.971 176.300 -0.225 0.000 1.333 122 D CA -0.617 53.404 54.000 0.036 0.000 0.920 122 D CB 0.764 41.709 40.800 0.243 0.000 1.554 122 D HN 0.274 nan 8.370 nan 0.000 0.579 123 N N 3.278 121.888 118.700 -0.151 0.000 2.214 123 N HA -0.005 4.754 4.740 0.032 0.000 0.214 123 N C 0.225 175.641 175.510 -0.156 0.000 1.132 123 N CA -0.158 52.732 53.050 -0.267 0.000 0.856 123 N CB -0.450 37.974 38.487 -0.104 0.000 1.020 123 N HN 0.663 nan 8.380 nan 0.000 0.509 124 Y N -1.103 119.245 120.300 0.079 0.000 4.177 124 Y HA -0.313 4.256 4.550 0.033 0.000 0.227 124 Y C 0.396 176.264 175.900 -0.053 0.000 1.154 124 Y CA 0.380 58.443 58.100 -0.061 0.000 1.887 124 Y CB -2.024 36.383 38.460 -0.088 0.000 1.594 124 Y HN 0.343 nan 8.280 nan 0.000 0.668 131 K N 1.880 122.293 120.400 0.021 0.000 2.324 131 K HA 0.595 4.934 4.320 0.032 0.000 0.253 131 K C -2.120 174.485 176.600 0.007 0.000 0.932 131 K CA -1.113 55.179 56.287 0.009 0.000 0.799 131 K CB 1.593 34.096 32.500 0.005 0.000 1.154 131 K HN -0.238 nan 8.250 nan 0.000 0.425 132 P HA 0.059 nan 4.420 nan 0.000 0.222 132 P C 0.347 177.644 177.300 -0.005 0.000 1.153 132 P CA 0.939 64.037 63.100 -0.004 0.000 0.798 132 P CB 0.396 32.091 31.700 -0.007 0.000 0.796 133 A N 1.689 124.505 122.820 -0.005 0.000 2.324 133 A HA 0.618 4.957 4.320 0.032 0.000 0.330 133 A C -2.535 175.041 177.584 -0.014 0.000 1.165 133 A CA -2.167 49.863 52.037 -0.011 0.000 0.813 133 A CB 0.524 19.515 19.000 -0.015 0.000 1.197 133 A HN -0.024 nan 8.150 nan 0.000 0.484 134 P HA 0.193 nan 4.420 nan 0.000 0.271 134 P C -0.433 176.808 177.300 -0.098 0.000 1.218 134 P CA 0.151 63.224 63.100 -0.045 0.000 0.780 134 P CB 0.570 32.239 31.700 -0.051 0.000 0.901 135 L N 1.802 122.940 121.223 -0.142 0.000 3.597 135 L HA -0.195 4.164 4.340 0.032 0.000 0.440 135 L C 1.542 178.214 176.870 -0.330 0.000 1.277 135 L CA 1.504 56.089 54.840 -0.426 0.000 0.852 135 L CB -2.902 38.852 42.059 -0.509 0.000 1.708 135 L HN 0.894 nan 8.230 nan 0.000 0.885 136 G N -1.145 107.672 108.800 0.029 0.000 2.216 136 G HA2 -0.002 3.977 3.960 0.032 0.000 0.269 136 G HA3 -0.002 3.977 3.960 0.032 0.000 0.269 136 G C 1.600 176.516 174.900 0.027 0.000 0.981 136 G CA 1.157 46.342 45.100 0.143 0.000 0.658 136 G HN 2.249 nan 8.290 nan 0.000 0.539 137 G N -1.540 107.240 108.800 -0.033 0.000 2.171 137 G HA2 0.148 4.127 3.960 0.032 0.000 0.238 137 G HA3 0.148 4.127 3.960 0.032 0.000 0.238 137 G C 1.632 176.516 174.900 -0.027 0.000 1.039 137 G CA 0.998 46.081 45.100 -0.029 0.000 0.759 137 G HN 1.839 nan 8.290 nan 0.000 0.501 138 G N -0.294 108.466 108.800 -0.068 0.000 2.422 138 G HA2 0.430 4.408 3.960 0.032 0.000 0.218 138 G HA3 0.430 4.408 3.960 0.032 0.000 0.218 138 G C 1.912 176.859 174.900 0.078 0.000 1.140 138 G CA 1.762 46.822 45.100 -0.067 0.000 0.775 138 G HN 2.176 nan 8.290 nan 0.000 0.545 139 G N 0.136 108.971 108.800 0.059 0.000 2.574 139 G HA2 0.138 4.117 3.960 0.032 0.000 0.286 139 G HA3 0.138 4.117 3.960 0.032 0.000 0.286 139 G C 0.716 175.774 174.900 0.264 0.000 1.212 139 G CA 0.780 45.956 45.100 0.127 0.000 0.979 139 G HN 1.522 nan 8.290 nan 0.000 0.557 140 A N 0.204 123.147 122.820 0.205 0.000 2.492 140 A HA 0.549 4.888 4.320 0.032 0.000 0.236 140 A C 0.949 178.667 177.584 0.223 0.000 1.078 140 A CA 1.052 53.205 52.037 0.194 0.000 0.773 140 A CB 0.094 19.178 19.000 0.141 0.000 1.023 140 A HN 0.833 nan 8.150 nan 0.000 0.504 141 R N 0.522 121.075 120.500 0.090 0.000 2.229 141 R HA 0.358 4.717 4.340 0.032 0.000 0.328 141 R C -0.204 176.117 176.300 0.034 0.000 1.009 141 R CA -0.191 55.867 56.100 -0.070 0.000 0.864 141 R CB 0.643 30.841 30.300 -0.170 0.000 1.085 141 R HN 0.787 nan 8.270 nan 0.000 0.453 142 F N 1.809 121.717 119.950 -0.070 0.000 2.343 142 F HA 0.368 4.914 4.527 0.030 0.000 0.286 142 F C 0.274 176.041 175.800 -0.056 0.000 1.057 142 F CA 0.268 58.249 58.000 -0.030 0.000 1.365 142 F CB 0.613 39.622 39.000 0.016 0.000 1.114 142 F HN 0.527 nan 8.300 nan 0.000 0.545 143 A N -0.939 121.885 122.820 0.008 0.000 2.498 143 A HA 0.666 5.005 4.320 0.032 0.000 0.298 143 A C -1.651 175.898 177.584 -0.058 0.000 1.075 143 A CA -0.450 51.543 52.037 -0.075 0.000 0.714 143 A CB 1.056 20.082 19.000 0.042 0.000 1.299 143 A HN 0.296 nan 8.150 nan 0.000 0.407 144 c N 0.170 118.732 118.600 -0.063 0.000 3.170 144 c HA 0.936 5.525 4.570 0.032 0.000 0.319 144 c C -0.042 174.042 174.090 -0.011 0.000 1.260 144 c CA 0.560 56.860 56.329 -0.049 0.000 1.374 144 c CB 1.208 43.662 42.510 -0.093 0.000 1.739 144 c HN 1.856 nan 8.230 nan 0.000 0.479 145 G N 2.665 111.475 108.800 0.018 0.000 2.719 145 G HA2 0.641 4.620 3.960 0.032 0.000 0.298 145 G HA3 0.641 4.620 3.960 0.032 0.000 0.298 145 G C -1.350 173.577 174.900 0.046 0.000 1.411 145 G CA -0.250 44.872 45.100 0.037 0.000 0.991 145 G HN 0.891 nan 8.290 nan 0.000 0.509 146 V N 1.090 121.027 119.914 0.038 0.000 3.302 146 V HA 0.685 4.824 4.120 0.032 0.000 0.316 146 V C 0.004 176.126 176.094 0.047 0.000 1.111 146 V CA -0.712 61.614 62.300 0.042 0.000 1.029 146 V CB 1.774 33.611 31.823 0.025 0.000 1.170 146 V HN 0.661 nan 8.190 nan 0.000 0.452 147 I N 0.250 120.841 120.570 0.036 0.000 2.606 147 I HA 0.533 4.722 4.170 0.032 0.000 0.275 147 I C 0.012 176.127 176.117 -0.003 0.000 1.220 147 I CA 0.085 61.402 61.300 0.029 0.000 1.098 147 I CB 1.166 39.200 38.000 0.057 0.000 1.321 147 I HN 0.933 nan 8.210 nan 0.000 0.468 148 E N 0.000 120.196 120.200 -0.006 0.000 2.725 148 E HA 0.000 4.369 4.350 0.032 0.000 0.291 148 E CA 0.000 56.388 56.400 -0.020 0.000 0.976 148 E CB 0.000 29.689 29.700 -0.019 0.000 0.812 148 E HN 0.000 nan 8.360 nan 0.000 0.440