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 3l5y_1_H DATA FIRST_RESID 2 DATA SEQUENCE VTLKESGPVL VKPTETLTLT cTVSGFSLST YGVGVGWIRQ PPGKALEWLA DATA SEQUENCE HIWWDDVKRY NPALKSRLTI SKDTSKSQVV LTMTNMDPVD TATYYcARLG DATA SEQUENCE SDYDVWFDYW GQGTLVTVSS ASTKGPSVFP LAPSSKSTSG GTAALGcLVK DATA SEQUENCE DYFPEPVTVS WNSGALTSGV HTFPAVLQSS GLYSLSSVVT VPSSSLGTQT DATA SEQUENCE YIcNVNHKPS NTKVDKKVEP KSC 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.012 176.094 -0.137 0.000 1.182 2 V CA 0.000 62.119 62.300 -0.302 0.000 1.235 2 V CB 0.000 31.151 31.823 -1.121 0.000 1.184 3 T N 2.771 117.340 114.554 0.026 0.000 2.900 3 T HA 0.945 6.014 4.350 1.199 0.000 0.295 3 T C -1.214 173.543 174.700 0.095 0.000 1.044 3 T CA -0.786 61.352 62.100 0.064 0.000 0.995 3 T CB 2.097 70.993 68.868 0.046 0.000 1.072 3 T HN 0.403 nan 8.240 nan 0.000 0.473 4 L N 1.487 122.764 121.223 0.090 0.000 2.408 4 L HA 0.705 5.764 4.340 1.199 0.000 0.268 4 L C -0.240 176.655 176.870 0.041 0.000 0.986 4 L CA -0.736 54.136 54.840 0.053 0.000 0.820 4 L CB 2.264 44.342 42.059 0.032 0.000 1.303 4 L HN 0.729 nan 8.230 nan 0.000 0.411 5 K N 1.957 122.368 120.400 0.017 0.000 2.579 5 K HA 0.485 5.525 4.320 1.199 0.000 0.250 5 K C -1.108 175.519 176.600 0.045 0.000 0.952 5 K CA -0.656 55.653 56.287 0.036 0.000 0.857 5 K CB 1.439 33.957 32.500 0.031 0.000 1.123 5 K HN 0.545 nan 8.250 nan 0.000 0.433 6 E N 1.375 121.617 120.200 0.071 0.000 2.373 6 E HA 0.048 5.118 4.350 1.199 0.000 0.267 6 E C 0.020 176.683 176.600 0.105 0.000 1.032 6 E CA -0.129 56.356 56.400 0.141 0.000 0.889 6 E CB 0.993 30.813 29.700 0.201 0.000 0.984 6 E HN 0.594 nan 8.360 nan 0.000 0.425 7 S N 1.423 117.193 115.700 0.115 0.000 2.587 7 S HA 0.251 5.440 4.470 1.199 0.000 0.260 7 S C 0.876 175.494 174.600 0.031 0.000 1.353 7 S CA -0.566 57.668 58.200 0.057 0.000 0.995 7 S CB 0.437 63.664 63.200 0.045 0.000 0.912 7 S HN 0.618 nan 8.310 nan 0.000 0.568 8 G N 1.372 110.177 108.800 0.007 0.000 2.368 8 G HA2 0.356 5.035 3.960 1.199 0.000 0.233 8 G HA3 0.356 5.035 3.960 1.199 0.000 0.233 8 G C -2.258 172.629 174.900 -0.022 0.000 1.267 8 G CA -0.911 44.183 45.100 -0.009 0.000 0.873 8 G HN 0.697 nan 8.290 nan 0.000 0.539 9 P HA 0.208 nan 4.420 nan 0.000 0.268 9 P C -0.027 177.246 177.300 -0.045 0.000 1.204 9 P CA -0.002 63.076 63.100 -0.038 0.000 0.768 9 P CB 1.153 32.827 31.700 -0.044 0.000 0.842 10 V N 1.594 121.476 119.914 -0.053 0.000 2.823 10 V HA 0.576 5.415 4.120 1.199 0.000 0.312 10 V C -0.588 175.490 176.094 -0.027 0.000 1.072 10 V CA -1.394 60.878 62.300 -0.046 0.000 0.937 10 V CB 1.888 33.671 31.823 -0.066 0.000 1.013 10 V HN 0.381 nan 8.190 nan 0.000 0.430 11 L N 4.421 125.646 121.223 0.004 0.000 2.257 11 L HA 0.749 5.808 4.340 1.199 0.000 0.290 11 L C -0.601 176.292 176.870 0.039 0.000 1.044 11 L CA 0.148 55.020 54.840 0.052 0.000 0.810 11 L CB 1.243 43.369 42.059 0.111 0.000 1.193 11 L HN 0.662 nan 8.230 nan 0.000 0.425 12 V N 5.717 125.653 119.914 0.037 0.000 2.417 12 V HA 0.392 5.232 4.120 1.199 0.000 0.291 12 V C 0.021 176.138 176.094 0.038 0.000 1.024 12 V CA -0.849 61.459 62.300 0.014 0.000 0.861 12 V CB 1.640 33.447 31.823 -0.026 0.000 0.985 12 V HN 0.714 nan 8.190 nan 0.000 0.436 13 K N 5.972 126.387 120.400 0.026 0.000 2.270 13 K HA 0.332 5.372 4.320 1.199 0.000 0.276 13 K C -2.466 174.141 176.600 0.011 0.000 1.023 13 K CA -1.364 54.938 56.287 0.024 0.000 0.955 13 K CB 0.547 33.053 32.500 0.012 0.000 0.975 13 K HN 0.377 nan 8.250 nan 0.000 0.471 14 P HA -0.097 nan 4.420 nan 0.000 0.271 14 P C 0.366 177.663 177.300 -0.004 0.000 1.233 14 P CA 0.329 63.433 63.100 0.007 0.000 0.789 14 P CB 0.460 32.165 31.700 0.009 0.000 0.951 15 T N -3.509 111.041 114.554 -0.007 0.000 9.639 15 T HA -0.284 4.786 4.350 1.199 0.000 0.362 15 T C 0.425 175.112 174.700 -0.021 0.000 1.812 15 T CA 1.686 63.778 62.100 -0.014 0.000 2.782 15 T CB -2.260 66.600 68.868 -0.013 0.000 2.606 15 T HN 0.535 nan 8.240 nan 0.000 1.105 16 E N 0.526 120.713 120.200 -0.021 0.000 3.601 16 E HA 0.616 5.686 4.350 1.199 0.000 0.273 16 E C -0.188 176.385 176.600 -0.044 0.000 1.368 16 E CA -0.419 55.963 56.400 -0.030 0.000 1.286 16 E CB 0.599 30.284 29.700 -0.026 0.000 1.383 16 E HN 0.255 nan 8.360 nan 0.000 0.746 17 T N 0.891 115.412 114.554 -0.055 0.000 2.840 17 T HA 0.363 5.433 4.350 1.199 0.000 0.287 17 T C -1.429 173.211 174.700 -0.100 0.000 0.991 17 T CA -0.578 61.476 62.100 -0.076 0.000 0.964 17 T CB 0.600 69.426 68.868 -0.069 0.000 0.954 17 T HN 0.176 nan 8.240 nan 0.000 0.438 18 L N 4.553 125.692 121.223 -0.139 0.000 2.265 18 L HA 0.637 5.696 4.340 1.199 0.000 0.289 18 L C -0.215 176.520 176.870 -0.225 0.000 1.033 18 L CA 0.253 54.976 54.840 -0.195 0.000 0.814 18 L CB 1.181 43.079 42.059 -0.269 0.000 1.203 18 L HN 0.498 nan 8.230 nan 0.000 0.423 19 T N 6.828 121.263 114.554 -0.198 0.000 2.756 19 T HA 0.563 5.632 4.350 1.199 0.000 0.290 19 T C -0.347 174.215 174.700 -0.230 0.000 0.985 19 T CA -0.191 61.788 62.100 -0.201 0.000 0.955 19 T CB 0.419 69.211 68.868 -0.127 0.000 0.930 19 T HN 0.451 nan 8.240 nan 0.000 0.451 20 L N 3.295 124.317 121.223 -0.334 0.000 2.329 20 L HA 0.561 5.620 4.340 1.199 0.000 0.279 20 L C 0.329 177.116 176.870 -0.138 0.000 1.014 20 L CA -0.762 53.890 54.840 -0.313 0.000 0.814 20 L CB 1.956 43.626 42.059 -0.648 0.000 1.257 20 L HN 0.526 nan 8.230 nan 0.000 0.424 21 T N 0.892 115.488 114.554 0.069 0.000 2.823 21 T HA 0.313 5.383 4.350 1.199 0.000 0.279 21 T C -0.853 174.042 174.700 0.324 0.000 0.998 21 T CA -0.400 61.808 62.100 0.179 0.000 0.994 21 T CB 1.585 70.500 68.868 0.079 0.000 0.960 21 T HN 0.626 nan 8.240 nan 0.000 0.448 22 c N 3.767 122.559 118.600 0.320 0.000 2.340 22 c HA 0.681 5.970 4.570 1.199 0.000 0.323 22 c C 0.073 174.185 174.090 0.037 0.000 1.260 22 c CA -0.305 56.108 56.329 0.140 0.000 1.464 22 c CB -0.606 41.853 42.510 -0.085 0.000 2.156 22 c HN 0.920 nan 8.230 nan 0.000 0.476 23 T N 5.551 120.110 114.554 0.008 0.000 2.758 23 T HA 0.488 5.558 4.350 1.199 0.000 0.285 23 T C -0.205 174.456 174.700 -0.065 0.000 0.981 23 T CA -0.226 61.858 62.100 -0.027 0.000 0.965 23 T CB 1.248 70.109 68.868 -0.011 0.000 0.927 23 T HN 0.601 nan 8.240 nan 0.000 0.448 24 V N 2.838 122.666 119.914 -0.143 0.000 2.630 24 V HA 0.831 5.671 4.120 1.199 0.000 0.305 24 V C -0.005 175.914 176.094 -0.293 0.000 1.046 24 V CA -0.369 61.771 62.300 -0.267 0.000 0.934 24 V CB 2.074 33.574 31.823 -0.538 0.000 1.003 24 V HN 0.922 nan 8.190 nan 0.000 0.451 25 S N 2.106 117.656 115.700 -0.250 0.000 2.537 25 S HA 0.636 5.826 4.470 1.199 0.000 0.270 25 S C 0.336 174.900 174.600 -0.059 0.000 1.142 25 S CA 0.526 58.628 58.200 -0.164 0.000 0.870 25 S CB 1.545 64.702 63.200 -0.071 0.000 1.112 25 S HN 2.134 nan 8.310 nan 0.000 0.466 26 G N 1.756 110.532 108.800 -0.040 0.000 2.159 26 G HA2 -0.148 4.532 3.960 1.199 0.000 0.256 26 G HA3 -0.148 4.532 3.960 1.199 0.000 0.256 26 G C -0.173 174.834 174.900 0.177 0.000 0.977 26 G CA 0.837 45.965 45.100 0.047 0.000 0.652 26 G HN 1.865 nan 8.290 nan 0.000 0.531 27 F N -0.991 118.906 119.950 -0.089 0.000 2.693 27 F HA 0.832 6.078 4.527 1.198 0.000 0.309 27 F C -0.485 175.290 175.800 -0.043 0.000 1.129 27 F CA -1.340 56.616 58.000 -0.074 0.000 0.948 27 F CB 1.085 40.024 39.000 -0.101 0.000 1.315 27 F HN 0.439 nan 8.300 nan 0.000 0.447 28 S N 1.809 117.525 115.700 0.027 0.000 2.525 28 S HA 0.518 5.708 4.470 1.199 0.000 0.290 28 S C 0.312 174.939 174.600 0.045 0.000 1.152 28 S CA -0.758 57.422 58.200 -0.034 0.000 1.072 28 S CB 1.058 64.272 63.200 0.023 0.000 1.027 28 S HN 0.852 nan 8.310 nan 0.000 0.500 29 L N 3.571 124.794 121.223 -0.001 0.000 2.610 29 L HA 0.155 5.215 4.340 1.199 0.000 0.232 29 L C 0.901 177.900 176.870 0.215 0.000 1.149 29 L CA 0.314 55.215 54.840 0.102 0.000 0.872 29 L CB -0.004 42.074 42.059 0.032 0.000 0.992 29 L HN 0.589 nan 8.230 nan 0.000 0.447 30 S N -1.064 114.751 115.700 0.192 0.000 2.661 30 S HA 0.169 5.359 4.470 1.199 0.000 0.245 30 S C 0.271 174.989 174.600 0.197 0.000 1.117 30 S CA -0.252 58.110 58.200 0.270 0.000 1.091 30 S CB 0.498 63.818 63.200 0.199 0.000 0.887 30 S HN 0.105 nan 8.310 nan 0.000 0.491 31 T N 1.601 116.223 114.554 0.114 0.000 2.875 31 T HA 0.322 5.392 4.350 1.199 0.000 0.284 31 T C -0.434 174.019 174.700 -0.412 0.000 0.995 31 T CA -0.331 61.742 62.100 -0.045 0.000 1.060 31 T CB 0.575 69.447 68.868 0.006 0.000 0.967 31 T HN 0.411 nan 8.240 nan 0.000 0.476 32 Y N 1.884 121.778 120.300 -0.676 0.000 2.712 32 Y HA 0.285 5.555 4.550 1.200 0.000 0.333 32 Y C 1.379 176.630 175.900 -1.083 0.000 1.225 32 Y CA 1.537 58.860 58.100 -1.296 0.000 1.499 32 Y CB -0.008 38.058 38.460 -0.656 0.000 1.288 32 Y HN 0.939 nan 8.280 nan 0.000 0.575 33 G N 3.196 110.477 108.800 -2.532 0.000 2.199 33 G HA2 -0.280 4.399 3.960 1.199 0.000 0.254 33 G HA3 -0.280 4.399 3.960 1.199 0.000 0.254 33 G C -0.249 174.562 174.900 -0.149 0.000 0.982 33 G CA 0.041 44.467 45.100 -1.124 0.000 0.632 33 G HN 0.748 nan 8.290 nan 0.000 0.529 34 V N 1.144 121.037 119.914 -0.035 0.000 2.555 34 V HA 0.613 5.453 4.120 1.199 0.000 0.286 34 V C 0.973 177.292 176.094 0.376 0.000 1.044 34 V CA 0.911 63.319 62.300 0.181 0.000 1.026 34 V CB 1.230 33.207 31.823 0.256 0.000 0.981 34 V HN 1.152 nan 8.190 nan 0.000 0.480 35 G N 3.274 112.041 108.800 -0.055 0.000 2.718 35 G HA2 0.654 5.334 3.960 1.199 0.000 0.295 35 G HA3 0.654 5.334 3.960 1.199 0.000 0.295 35 G C -1.847 172.831 174.900 -0.370 0.000 1.421 35 G CA -0.441 44.373 45.100 -0.476 0.000 0.902 35 G HN 0.581 nan 8.290 nan 0.000 0.501 36 V N 0.084 119.825 119.914 -0.289 0.000 2.777 36 V HA 0.859 5.698 4.120 1.199 0.000 0.306 36 V C 0.496 176.491 176.094 -0.165 0.000 1.112 36 V CA -0.103 62.076 62.300 -0.201 0.000 0.917 36 V CB 1.753 33.513 31.823 -0.106 0.000 1.018 36 V HN 1.249 nan 8.190 nan 0.000 0.426 37 G N 1.877 110.545 108.800 -0.221 0.000 2.568 37 G HA2 0.721 5.401 3.960 1.199 0.000 0.313 37 G HA3 0.721 5.401 3.960 1.199 0.000 0.313 37 G C -2.145 172.505 174.900 -0.417 0.000 1.227 37 G CA -0.662 44.384 45.100 -0.089 0.000 0.979 37 G HN 0.541 nan 8.290 nan 0.000 0.486 38 W N -0.296 120.918 121.300 -0.143 0.000 2.587 38 W HA 0.687 6.065 4.660 1.196 0.000 0.324 38 W C -0.744 175.673 176.519 -0.170 0.000 1.040 38 W CA -0.494 56.771 57.345 -0.134 0.000 1.222 38 W CB 2.044 31.472 29.460 -0.054 0.000 1.381 38 W HN 0.174 nan 8.180 nan 0.000 0.483 39 I N 3.553 124.179 120.570 0.094 0.000 2.582 39 I HA 0.485 5.375 4.170 1.199 0.000 0.292 39 I C -0.083 176.147 176.117 0.188 0.000 1.066 39 I CA -1.118 60.250 61.300 0.112 0.000 1.053 39 I CB 1.748 39.777 38.000 0.048 0.000 1.241 39 I HN 0.421 nan 8.210 nan 0.000 0.421 40 R N 4.276 124.793 120.500 0.029 0.000 2.873 40 R HA 0.834 5.893 4.340 1.199 0.000 0.264 40 R C -1.006 175.290 176.300 -0.007 0.000 1.026 40 R CA -0.921 55.065 56.100 -0.191 0.000 1.002 40 R CB 1.732 31.606 30.300 -0.709 0.000 1.174 40 R HN 0.624 nan 8.270 nan 0.000 0.488 41 Q N 1.618 121.403 119.800 -0.024 0.000 2.526 41 Q HA 0.355 5.414 4.340 1.199 0.000 0.238 41 Q C -2.711 173.297 176.000 0.014 0.000 0.866 41 Q CA -1.969 53.871 55.803 0.061 0.000 0.801 41 Q CB 2.325 31.174 28.738 0.184 0.000 1.380 41 Q HN 0.464 nan 8.270 nan 0.000 0.446 42 P HA 0.095 nan 4.420 nan 0.000 0.268 42 P C -2.568 174.760 177.300 0.047 0.000 1.208 42 P CA -0.788 62.326 63.100 0.024 0.000 0.777 42 P CB -0.002 31.718 31.700 0.033 0.000 0.875 43 P HA 0.054 nan 4.420 nan 0.000 0.262 43 P C 0.765 178.103 177.300 0.062 0.000 1.199 43 P CA 1.281 64.419 63.100 0.063 0.000 0.763 43 P CB -0.189 31.558 31.700 0.079 0.000 0.790 44 G N 2.049 110.884 108.800 0.058 0.000 2.221 44 G HA2 -0.261 4.419 3.960 1.199 0.000 0.265 44 G HA3 -0.261 4.419 3.960 1.199 0.000 0.265 44 G C 0.010 174.938 174.900 0.047 0.000 1.041 44 G CA 0.051 45.182 45.100 0.052 0.000 0.807 44 G HN 0.535 nan 8.290 nan 0.000 0.502 45 K N -0.981 119.448 120.400 0.048 0.000 2.399 45 K HA 0.810 5.850 4.320 1.199 0.000 0.260 45 K C 0.691 177.320 176.600 0.048 0.000 1.049 45 K CA -0.553 55.761 56.287 0.046 0.000 0.890 45 K CB 1.379 33.906 32.500 0.046 0.000 1.430 45 K HN 0.571 nan 8.250 nan 0.000 0.459 46 A N 0.774 123.623 122.820 0.050 0.000 2.387 46 A HA 0.254 5.294 4.320 1.199 0.000 0.251 46 A C -0.150 177.479 177.584 0.075 0.000 1.113 46 A CA 0.028 52.099 52.037 0.057 0.000 0.794 46 A CB -0.195 18.841 19.000 0.061 0.000 1.069 46 A HN 0.501 nan 8.150 nan 0.000 0.506 47 L N 0.042 121.321 121.223 0.095 0.000 2.375 47 L HA 0.461 5.520 4.340 1.199 0.000 0.271 47 L C 0.542 177.504 176.870 0.152 0.000 1.107 47 L CA 0.003 54.924 54.840 0.135 0.000 0.806 47 L CB 1.003 43.166 42.059 0.174 0.000 1.146 47 L HN 0.855 nan 8.230 nan 0.000 0.447 48 E N 1.394 121.685 120.200 0.151 0.000 2.248 48 E HA 0.198 5.267 4.350 1.199 0.000 0.267 48 E C -1.721 175.017 176.600 0.230 0.000 0.877 48 E CA -0.836 55.670 56.400 0.177 0.000 0.759 48 E CB 1.571 31.335 29.700 0.107 0.000 1.182 48 E HN 0.474 nan 8.360 nan 0.000 0.418 49 W N 5.971 127.341 121.300 0.117 0.000 2.316 49 W HA 0.323 5.704 4.660 1.201 0.000 0.321 49 W C -0.656 175.940 176.519 0.129 0.000 1.203 49 W CA -0.289 57.129 57.345 0.121 0.000 1.214 49 W CB 0.649 30.228 29.460 0.199 0.000 1.169 49 W HN 0.633 nan 8.180 nan 0.000 0.561 50 L N 3.810 124.574 121.223 -0.766 0.000 2.519 50 L HA 0.601 5.661 4.340 1.199 0.000 0.194 50 L C 0.724 176.920 176.870 -1.123 0.000 1.072 50 L CA 0.282 54.705 54.840 -0.696 0.000 0.845 50 L CB -0.456 41.486 42.059 -0.195 0.000 1.138 50 L HN 0.549 nan 8.230 nan 0.000 0.487 51 A N -0.816 121.379 122.820 -1.042 0.000 2.567 51 A HA 0.603 5.643 4.320 1.199 0.000 0.291 51 A C -1.723 175.838 177.584 -0.038 0.000 1.048 51 A CA -0.520 51.136 52.037 -0.636 0.000 0.661 51 A CB 0.977 19.758 19.000 -0.365 0.000 1.288 51 A HN 0.344 nan 8.150 nan 0.000 0.424 52 H N -0.502 118.606 119.070 0.064 0.000 3.064 52 H HA 0.761 6.037 4.556 1.199 0.000 0.352 52 H C -1.947 173.293 175.328 -0.146 0.000 1.260 52 H CA -0.620 55.439 56.048 0.019 0.000 1.160 52 H CB 1.534 31.356 29.762 0.099 0.000 1.879 52 H HN 0.893 nan 8.280 nan 0.000 0.544 53 I N 1.954 122.507 120.570 -0.029 0.000 2.545 53 I HA 0.333 5.223 4.170 1.199 0.000 0.292 53 I C -1.342 174.717 176.117 -0.096 0.000 1.040 53 I CA -0.791 60.485 61.300 -0.041 0.000 1.068 53 I CB 1.807 39.815 38.000 0.014 0.000 1.251 53 I HN 0.570 nan 8.210 nan 0.000 0.424 54 W N 5.516 126.847 121.300 0.051 0.000 2.415 54 W HA 0.288 5.670 4.660 1.202 0.000 0.355 54 W C 0.630 177.148 176.519 -0.002 0.000 1.161 54 W CA -0.241 57.121 57.345 0.029 0.000 1.315 54 W CB 0.378 29.733 29.460 -0.175 0.000 1.261 54 W HN 0.682 nan 8.180 nan 0.000 0.636 55 W N 1.096 122.579 121.300 0.306 0.000 2.359 55 W HA -0.238 5.141 4.660 1.199 0.000 0.275 55 W C 1.012 177.630 176.519 0.166 0.000 1.217 55 W CA 1.696 59.156 57.345 0.191 0.000 1.196 55 W CB -0.513 29.048 29.460 0.169 0.000 1.129 55 W HN 0.277 nan 8.180 nan 0.000 0.566 56 D N -1.144 118.770 120.400 -0.810 0.000 2.424 56 D HA 0.011 5.371 4.640 1.199 0.000 0.220 56 D C 0.570 176.722 176.300 -0.247 0.000 1.150 56 D CA 0.416 54.071 54.000 -0.574 0.000 0.831 56 D CB -0.771 39.513 40.800 -0.860 0.000 0.981 56 D HN 0.221 nan 8.370 nan 0.000 0.500 57 D N -1.176 119.159 120.400 -0.108 0.000 2.839 57 D HA -0.144 5.216 4.640 1.199 0.000 0.194 57 D C -0.287 176.023 176.300 0.016 0.000 0.988 57 D CA 0.418 54.410 54.000 -0.014 0.000 1.009 57 D CB -1.173 39.622 40.800 -0.009 0.000 1.067 57 D HN 0.217 nan 8.370 nan 0.000 0.444 58 V N 1.781 121.701 119.914 0.011 0.000 2.493 58 V HA -0.035 4.805 4.120 1.199 0.000 0.292 58 V C 0.847 177.050 176.094 0.181 0.000 1.016 58 V CA 0.962 63.315 62.300 0.088 0.000 1.097 58 V CB 0.593 32.440 31.823 0.040 0.000 0.947 58 V HN -0.003 nan 8.190 nan 0.000 0.479 59 K N 5.850 126.300 120.400 0.082 0.000 2.221 59 K HA 0.694 5.734 4.320 1.199 0.000 0.258 59 K C -0.559 175.966 176.600 -0.124 0.000 0.944 59 K CA -0.915 55.326 56.287 -0.077 0.000 0.823 59 K CB 1.731 34.153 32.500 -0.130 0.000 1.113 59 K HN 0.415 nan 8.250 nan 0.000 0.431 60 R N 1.962 122.257 120.500 -0.342 0.000 2.740 60 R HA 0.478 5.537 4.340 1.199 0.000 0.282 60 R C -1.147 174.939 176.300 -0.357 0.000 0.969 60 R CA -0.884 55.096 56.100 -0.201 0.000 0.918 60 R CB 1.046 31.247 30.300 -0.164 0.000 1.175 60 R HN 0.614 nan 8.270 nan 0.000 0.464 61 Y N -0.125 120.239 120.300 0.106 0.000 2.470 61 Y HA 0.227 5.496 4.550 1.198 0.000 0.341 61 Y C 0.571 176.391 175.900 -0.134 0.000 1.021 61 Y CA -0.962 57.035 58.100 -0.171 0.000 1.025 61 Y CB 1.784 40.187 38.460 -0.095 0.000 1.266 61 Y HN 0.474 nan 8.280 nan 0.000 0.448 62 N N 5.281 123.762 118.700 -0.365 0.000 2.223 62 N HA -0.066 5.393 4.740 1.199 0.000 0.271 62 N C -1.652 173.935 175.510 0.128 0.000 1.315 62 N CA -0.534 52.514 53.050 -0.005 0.000 0.835 62 N CB 1.054 39.475 38.487 -0.109 0.000 1.066 62 N HN 0.397 nan 8.380 nan 0.000 0.486 63 P HA -0.134 nan 4.420 nan 0.000 0.217 63 P C 0.820 178.170 177.300 0.084 0.000 1.150 63 P CA 1.312 64.497 63.100 0.142 0.000 0.832 63 P CB 0.033 31.824 31.700 0.152 0.000 0.787 64 A N -0.252 122.618 122.820 0.083 0.000 1.972 64 A HA -0.092 4.948 4.320 1.199 0.000 0.219 64 A C 2.197 179.796 177.584 0.024 0.000 1.169 64 A CA 1.428 53.497 52.037 0.053 0.000 0.635 64 A CB -1.297 17.739 19.000 0.060 0.000 0.810 64 A HN 0.219 nan 8.150 nan 0.000 0.446 65 L N -2.139 119.092 121.223 0.013 0.000 2.731 65 L HA 0.181 5.241 4.340 1.199 0.000 0.240 65 L C 1.881 178.715 176.870 -0.060 0.000 1.120 65 L CA 0.239 55.067 54.840 -0.021 0.000 0.913 65 L CB -0.065 41.981 42.059 -0.023 0.000 1.213 65 L HN 0.271 nan 8.230 nan 0.000 0.515 66 K N 1.414 121.784 120.400 -0.050 0.000 2.117 66 K HA -0.314 4.725 4.320 1.199 0.000 0.215 66 K C 2.218 178.679 176.600 -0.231 0.000 1.053 66 K CA 2.374 58.580 56.287 -0.135 0.000 0.935 66 K CB -0.109 32.355 32.500 -0.060 0.000 0.719 66 K HN 0.439 nan 8.250 nan 0.000 0.460 67 S N -0.078 115.539 115.700 -0.138 0.000 2.474 67 S HA -0.091 5.099 4.470 1.199 0.000 0.235 67 S C 1.566 176.083 174.600 -0.138 0.000 0.997 67 S CA 0.723 58.844 58.200 -0.133 0.000 0.949 67 S CB -0.216 62.938 63.200 -0.078 0.000 0.766 67 S HN 0.371 nan 8.310 nan 0.000 0.517 68 R N 0.221 120.642 120.500 -0.131 0.000 2.206 68 R HA 0.387 5.447 4.340 1.199 0.000 0.198 68 R C 0.208 176.421 176.300 -0.144 0.000 0.986 68 R CA -0.021 56.010 56.100 -0.115 0.000 1.029 68 R CB -0.275 29.978 30.300 -0.078 0.000 0.966 68 R HN 0.361 nan 8.270 nan 0.000 0.487 69 L N 2.104 123.216 121.223 -0.184 0.000 2.349 69 L HA 0.227 5.287 4.340 1.199 0.000 0.275 69 L C -0.262 176.462 176.870 -0.244 0.000 1.115 69 L CA 0.262 55.006 54.840 -0.160 0.000 0.820 69 L CB 1.457 43.491 42.059 -0.042 0.000 1.135 69 L HN -0.068 nan 8.230 nan 0.000 0.445 70 T N 4.312 118.845 114.554 -0.036 0.000 3.031 70 T HA 0.478 5.548 4.350 1.199 0.000 0.305 70 T C -0.734 174.063 174.700 0.162 0.000 0.985 70 T CA -0.313 61.819 62.100 0.053 0.000 1.008 70 T CB 1.488 70.333 68.868 -0.039 0.000 1.005 70 T HN 0.362 nan 8.240 nan 0.000 0.444 71 I N 3.356 124.113 120.570 0.312 0.000 2.530 71 I HA 0.771 5.661 4.170 1.199 0.000 0.297 71 I C -0.514 175.672 176.117 0.115 0.000 1.011 71 I CA -0.247 61.139 61.300 0.144 0.000 1.107 71 I CB 1.323 39.356 38.000 0.055 0.000 1.285 71 I HN 0.765 nan 8.210 nan 0.000 0.436 72 S N 5.080 120.836 115.700 0.093 0.000 2.556 72 S HA 0.722 5.911 4.470 1.199 0.000 0.271 72 S C -1.318 173.332 174.600 0.084 0.000 1.135 72 S CA -0.996 57.250 58.200 0.077 0.000 0.858 72 S CB 1.951 65.185 63.200 0.056 0.000 1.114 72 S HN 0.631 nan 8.310 nan 0.000 0.468 73 K N 0.219 120.662 120.400 0.072 0.000 2.371 73 K HA 0.759 5.799 4.320 1.199 0.000 0.251 73 K C -1.844 174.788 176.600 0.053 0.000 0.934 73 K CA -0.548 55.781 56.287 0.070 0.000 0.798 73 K CB 1.758 34.305 32.500 0.079 0.000 1.204 73 K HN 0.437 nan 8.250 nan 0.000 0.427 74 D N 2.139 122.564 120.400 0.040 0.000 2.471 74 D HA 0.221 5.581 4.640 1.199 0.000 0.245 74 D C -0.213 176.097 176.300 0.016 0.000 1.116 74 D CA -0.483 53.534 54.000 0.028 0.000 0.853 74 D CB 1.834 42.647 40.800 0.021 0.000 1.123 74 D HN 0.674 nan 8.370 nan 0.000 0.540 75 T N 0.788 115.356 114.554 0.023 0.000 2.985 75 T HA -0.085 4.984 4.350 1.199 0.000 0.266 75 T C 1.840 176.538 174.700 -0.005 0.000 1.076 75 T CA 1.212 63.323 62.100 0.017 0.000 1.135 75 T CB 0.171 69.068 68.868 0.048 0.000 0.890 75 T HN 0.435 nan 8.240 nan 0.000 0.480 76 S N 1.799 117.499 115.700 -0.000 0.000 2.406 76 S HA 0.098 5.287 4.470 1.199 0.000 0.224 76 S C 1.853 176.442 174.600 -0.019 0.000 1.030 76 S CA 0.245 58.440 58.200 -0.008 0.000 0.958 76 S CB -0.231 62.969 63.200 0.001 0.000 0.811 76 S HN 0.354 nan 8.310 nan 0.000 0.489 77 K N 1.238 121.629 120.400 -0.015 0.000 2.365 77 K HA 0.191 5.230 4.320 1.199 0.000 0.199 77 K C 0.139 176.716 176.600 -0.038 0.000 1.045 77 K CA 0.602 56.878 56.287 -0.019 0.000 0.962 77 K CB -0.157 32.339 32.500 -0.007 0.000 0.759 77 K HN 0.270 nan 8.250 nan 0.000 0.469 78 S N 0.670 116.337 115.700 -0.055 0.000 3.787 78 S HA -0.146 5.043 4.470 1.199 0.000 0.321 78 S C -0.748 173.796 174.600 -0.093 0.000 1.119 78 S CA 0.561 58.697 58.200 -0.107 0.000 0.918 78 S CB -1.009 62.112 63.200 -0.131 0.000 0.913 78 S HN 0.426 nan 8.310 nan 0.000 0.506 79 Q N -0.310 119.465 119.800 -0.040 0.000 2.394 79 Q HA 0.694 5.754 4.340 1.199 0.000 0.273 79 Q C -0.746 175.279 176.000 0.041 0.000 1.089 79 Q CA -0.832 54.972 55.803 0.001 0.000 0.812 79 Q CB 2.437 31.189 28.738 0.022 0.000 1.353 79 Q HN 0.196 nan 8.270 nan 0.000 0.438 80 V N 2.215 122.186 119.914 0.094 0.000 2.409 80 V HA 0.345 5.185 4.120 1.199 0.000 0.291 80 V C -0.516 175.758 176.094 0.301 0.000 1.020 80 V CA -0.684 61.721 62.300 0.176 0.000 0.848 80 V CB 1.797 33.722 31.823 0.170 0.000 0.990 80 V HN 0.514 nan 8.190 nan 0.000 0.430 81 V N 6.326 126.361 119.914 0.203 0.000 2.439 81 V HA 0.479 5.319 4.120 1.199 0.000 0.282 81 V C -0.260 175.845 176.094 0.019 0.000 1.039 81 V CA -0.516 61.853 62.300 0.114 0.000 0.913 81 V CB 1.619 33.464 31.823 0.036 0.000 0.983 81 V HN 0.672 nan 8.190 nan 0.000 0.460 82 L N 4.960 126.017 121.223 -0.276 0.000 2.322 82 L HA 0.717 5.777 4.340 1.199 0.000 0.281 82 L C -0.023 176.603 176.870 -0.406 0.000 1.014 82 L CA 0.522 55.048 54.840 -0.522 0.000 0.815 82 L CB 2.112 43.335 42.059 -1.393 0.000 1.247 82 L HN 0.682 nan 8.230 nan 0.000 0.421 83 T N 6.397 120.799 114.554 -0.252 0.000 2.792 83 T HA 0.572 5.642 4.350 1.199 0.000 0.280 83 T C -0.711 173.877 174.700 -0.187 0.000 0.990 83 T CA -0.262 61.718 62.100 -0.200 0.000 0.960 83 T CB 1.080 69.874 68.868 -0.123 0.000 0.939 83 T HN 0.670 nan 8.240 nan 0.000 0.439 84 M N 3.537 123.022 119.600 -0.191 0.000 2.326 84 M HA 0.508 5.708 4.480 1.199 0.000 0.306 84 M C -0.182 176.047 176.300 -0.118 0.000 1.054 84 M CA -0.501 54.710 55.300 -0.148 0.000 0.922 84 M CB 1.779 34.288 32.600 -0.152 0.000 1.632 84 M HN 0.757 nan 8.290 nan 0.000 0.436 85 T N 0.408 114.907 114.554 -0.092 0.000 2.948 85 T HA 0.427 5.496 4.350 1.199 0.000 0.285 85 T C 0.128 174.795 174.700 -0.055 0.000 1.019 85 T CA -0.661 61.394 62.100 -0.074 0.000 1.013 85 T CB 1.022 69.848 68.868 -0.070 0.000 1.117 85 T HN 0.879 nan 8.240 nan 0.000 0.533 86 N N 0.977 119.650 118.700 -0.045 0.000 2.684 86 N HA -0.159 5.300 4.740 1.199 0.000 0.284 86 N C -0.403 175.093 175.510 -0.024 0.000 1.067 86 N CA 0.237 53.268 53.050 -0.031 0.000 0.791 86 N CB -0.992 37.478 38.487 -0.028 0.000 0.934 86 N HN 0.603 nan 8.380 nan 0.000 0.566 87 M N 1.138 120.725 119.600 -0.023 0.000 2.217 87 M HA 0.158 5.358 4.480 1.199 0.000 0.354 87 M C 0.504 176.809 176.300 0.007 0.000 1.225 87 M CA 0.060 55.354 55.300 -0.010 0.000 1.137 87 M CB 0.552 33.141 32.600 -0.018 0.000 1.576 87 M HN 0.396 nan 8.290 nan 0.000 0.461 88 D N 3.179 123.593 120.400 0.022 0.000 2.217 88 D HA 0.371 5.731 4.640 1.199 0.000 0.248 88 D C -1.749 174.580 176.300 0.048 0.000 1.008 88 D CA -1.610 52.408 54.000 0.029 0.000 0.914 88 D CB 1.940 42.758 40.800 0.029 0.000 1.182 88 D HN 0.235 nan 8.370 nan 0.000 0.451 89 P HA -0.177 nan 4.420 nan 0.000 0.217 89 P C 1.303 178.649 177.300 0.076 0.000 1.148 89 P CA 0.483 63.625 63.100 0.069 0.000 0.828 89 P CB 0.189 31.922 31.700 0.055 0.000 0.783 90 V N 0.034 119.984 119.914 0.061 0.000 2.913 90 V HA -0.174 4.666 4.120 1.199 0.000 0.260 90 V C 1.076 177.215 176.094 0.075 0.000 1.098 90 V CA 1.890 64.227 62.300 0.061 0.000 1.121 90 V CB -1.029 30.822 31.823 0.047 0.000 0.714 90 V HN 0.050 nan 8.190 nan 0.000 0.487 91 D N -0.194 120.260 120.400 0.090 0.000 2.363 91 D HA 0.012 5.371 4.640 1.199 0.000 0.226 91 D C 0.951 177.359 176.300 0.181 0.000 1.020 91 D CA 0.310 54.389 54.000 0.131 0.000 0.892 91 D CB -0.251 40.630 40.800 0.136 0.000 0.900 91 D HN 0.387 nan 8.370 nan 0.000 0.531 92 T N 1.378 116.018 114.554 0.144 0.000 2.831 92 T HA 0.402 5.471 4.350 1.199 0.000 0.291 92 T C 0.279 175.061 174.700 0.137 0.000 0.981 92 T CA 0.162 62.356 62.100 0.155 0.000 1.174 92 T CB 0.629 69.584 68.868 0.145 0.000 0.929 92 T HN 0.172 nan 8.240 nan 0.000 0.532 93 A N 3.269 126.191 122.820 0.170 0.000 2.490 93 A HA 0.633 5.672 4.320 1.199 0.000 0.292 93 A C -0.400 177.234 177.584 0.084 0.000 1.047 93 A CA -1.046 51.023 52.037 0.055 0.000 0.632 93 A CB 0.845 19.752 19.000 -0.156 0.000 1.323 93 A HN 0.555 nan 8.150 nan 0.000 0.448 94 T N 1.253 115.775 114.554 -0.053 0.000 2.799 94 T HA 0.586 5.656 4.350 1.199 0.000 0.286 94 T C -1.331 173.217 174.700 -0.253 0.000 0.973 94 T CA 0.468 62.504 62.100 -0.107 0.000 1.035 94 T CB 0.093 68.841 68.868 -0.200 0.000 0.932 94 T HN 0.336 nan 8.240 nan 0.000 0.469 95 Y N 2.168 122.360 120.300 -0.180 0.000 2.328 95 Y HA 0.460 5.720 4.550 1.182 0.000 0.337 95 Y C -0.477 175.401 175.900 -0.036 0.000 0.966 95 Y CA -1.073 57.034 58.100 0.012 0.000 1.136 95 Y CB 0.895 39.423 38.460 0.114 0.000 1.170 95 Y HN 0.591 nan 8.280 nan 0.000 0.470 96 Y N 2.092 122.580 120.300 0.313 0.000 2.352 96 Y HA 0.477 5.751 4.550 1.206 0.000 0.339 96 Y C 0.282 176.072 175.900 -0.182 0.000 0.992 96 Y CA -1.327 56.858 58.100 0.141 0.000 1.100 96 Y CB 1.119 39.729 38.460 0.250 0.000 1.192 96 Y HN 0.692 nan 8.280 nan 0.000 0.458 97 c N 1.181 119.559 118.600 -0.371 0.000 2.405 97 c HA 0.981 6.271 4.570 1.199 0.000 0.365 97 c C 0.132 173.919 174.090 -0.506 0.000 1.233 97 c CA -0.637 55.201 56.329 -0.818 0.000 2.230 97 c CB -0.186 41.596 42.510 -1.213 0.000 2.443 97 c HN 0.992 nan 8.230 nan 0.000 0.556 98 A N 3.110 125.547 122.820 -0.639 0.000 2.549 98 A HA 0.798 5.837 4.320 1.199 0.000 0.297 98 A C -0.599 176.745 177.584 -0.400 0.000 1.061 98 A CA -0.700 50.938 52.037 -0.665 0.000 0.690 98 A CB 1.093 19.228 19.000 -1.442 0.000 1.287 98 A HN 1.054 nan 8.150 nan 0.000 0.402 99 R N 1.114 121.462 120.500 -0.254 0.000 2.459 99 R HA 0.598 5.658 4.340 1.199 0.000 0.281 99 R C -1.107 175.067 176.300 -0.211 0.000 1.050 99 R CA -0.568 55.386 56.100 -0.244 0.000 1.055 99 R CB 0.466 30.548 30.300 -0.364 0.000 1.045 99 R HN 0.626 nan 8.270 nan 0.000 0.495 100 L N 2.203 123.225 121.223 -0.335 0.000 2.371 100 L HA 0.244 5.304 4.340 1.199 0.000 0.272 100 L C 1.456 178.010 176.870 -0.526 0.000 1.124 100 L CA 0.600 55.135 54.840 -0.509 0.000 0.816 100 L CB 1.586 43.221 42.059 -0.708 0.000 1.129 100 L HN 0.937 nan 8.230 nan 0.000 0.448 101 G N 0.396 108.697 108.800 -0.832 0.000 2.985 101 G HA2 0.085 4.765 3.960 1.199 0.000 0.209 101 G HA3 0.085 4.765 3.960 1.199 0.000 0.209 101 G C 0.439 174.845 174.900 -0.824 0.000 1.165 101 G CA 0.267 44.922 45.100 -0.742 0.000 0.776 101 G HN 0.483 nan 8.290 nan 0.000 0.541 102 S N -0.325 114.827 115.700 -0.913 0.000 2.599 102 S HA 0.358 5.548 4.470 1.199 0.000 0.287 102 S C 0.396 174.872 174.600 -0.206 0.000 1.105 102 S CA -0.353 57.478 58.200 -0.615 0.000 0.899 102 S CB 1.622 64.242 63.200 -0.967 0.000 1.100 102 S HN 0.208 nan 8.310 nan 0.000 0.482 103 D N 1.229 121.570 120.400 -0.099 0.000 2.349 103 D HA 0.006 5.366 4.640 1.199 0.000 0.224 103 D C 0.783 176.994 176.300 -0.147 0.000 1.029 103 D CA 0.632 54.575 54.000 -0.095 0.000 0.879 103 D CB -0.268 40.398 40.800 -0.225 0.000 0.906 103 D HN 0.747 nan 8.370 nan 0.000 0.528 104 Y N -2.484 117.673 120.300 -0.239 0.000 2.466 104 Y HA 0.323 5.593 4.550 1.200 0.000 0.285 104 Y C 0.155 176.011 175.900 -0.073 0.000 1.088 104 Y CA -0.794 57.118 58.100 -0.313 0.000 1.039 104 Y CB 0.104 38.444 38.460 -0.200 0.000 1.363 104 Y HN -0.243 nan 8.280 nan 0.000 0.570 105 D N 1.407 121.380 120.400 -0.712 0.000 2.348 105 D HA 0.445 5.804 4.640 1.199 0.000 0.249 105 D C -0.690 175.356 176.300 -0.425 0.000 1.110 105 D CA -0.067 53.614 54.000 -0.531 0.000 0.967 105 D CB 2.206 42.654 40.800 -0.585 0.000 1.139 105 D HN 0.020 nan 8.370 nan 0.000 0.466 106 V N 2.973 122.688 119.914 -0.332 0.000 2.326 106 V HA 0.583 5.423 4.120 1.199 0.000 0.281 106 V C -0.831 174.974 176.094 -0.483 0.000 1.015 106 V CA -0.638 61.336 62.300 -0.544 0.000 0.823 106 V CB 0.178 31.710 31.823 -0.485 0.000 1.009 106 V HN 0.613 nan 8.190 nan 0.000 0.436 107 W N 4.364 125.173 121.300 -0.819 0.000 3.275 107 W HA 0.784 6.163 4.660 1.198 0.000 0.306 107 W C -2.317 173.728 176.519 -0.791 0.000 1.259 107 W CA -1.764 55.086 57.345 -0.826 0.000 1.194 107 W CB 0.774 30.015 29.460 -0.364 0.000 1.375 107 W HN 0.269 nan 8.180 nan 0.000 0.564 108 F N 3.252 123.295 119.950 0.156 0.000 2.402 108 F HA 0.292 5.541 4.527 1.204 0.000 0.355 108 F C 0.989 176.913 175.800 0.207 0.000 1.123 108 F CA -0.615 57.342 58.000 -0.071 0.000 1.021 108 F CB 1.396 40.159 39.000 -0.395 0.000 1.160 108 F HN 0.511 nan 8.300 nan 0.000 0.451 109 D N 0.979 121.489 120.400 0.184 0.000 2.431 109 D HA -0.006 5.354 4.640 1.199 0.000 0.235 109 D C -0.199 176.118 176.300 0.029 0.000 0.980 109 D CA 0.646 54.725 54.000 0.132 0.000 0.912 109 D CB -0.263 40.523 40.800 -0.024 0.000 1.056 109 D HN 0.327 nan 8.370 nan 0.000 0.494 110 Y N -0.703 119.671 120.300 0.124 0.000 2.342 110 Y HA 0.472 5.741 4.550 1.198 0.000 0.334 110 Y C -0.504 175.470 175.900 0.125 0.000 1.067 110 Y CA -1.028 57.160 58.100 0.146 0.000 1.128 110 Y CB 1.218 39.682 38.460 0.007 0.000 1.200 110 Y HN -0.169 nan 8.280 nan 0.000 0.464 111 W N 0.677 122.052 121.300 0.125 0.000 2.844 111 W HA 0.662 6.039 4.660 1.195 0.000 0.340 111 W C 0.248 176.820 176.519 0.089 0.000 1.093 111 W CA -1.364 56.012 57.345 0.051 0.000 1.212 111 W CB 1.439 30.872 29.460 -0.045 0.000 1.422 111 W HN 0.687 nan 8.180 nan 0.000 0.515 112 G N 0.578 109.552 108.800 0.290 0.000 2.616 112 G HA2 0.242 4.921 3.960 1.199 0.000 0.268 112 G HA3 0.242 4.921 3.960 1.199 0.000 0.268 112 G C 0.564 175.679 174.900 0.358 0.000 1.213 112 G CA -0.475 44.767 45.100 0.238 0.000 0.926 112 G HN 0.636 nan 8.290 nan 0.000 0.523 113 Q N -0.381 119.568 119.800 0.249 0.000 2.436 113 Q HA 0.265 5.325 4.340 1.199 0.000 0.209 113 Q C 1.086 177.238 176.000 0.254 0.000 0.965 113 Q CA 0.461 56.414 55.803 0.250 0.000 0.910 113 Q CB -0.205 28.616 28.738 0.139 0.000 0.980 113 Q HN 1.373 nan 8.270 nan 0.000 0.491 114 G N 0.105 108.983 108.800 0.130 0.000 2.712 114 G HA2 -0.163 4.517 3.960 1.199 0.000 0.686 114 G HA3 -0.163 4.517 3.960 1.199 0.000 0.686 114 G C -0.870 173.938 174.900 -0.154 0.000 1.321 114 G CA -0.181 44.708 45.100 -0.352 0.000 0.813 114 G HN 0.268 nan 8.290 nan 0.000 0.599 115 T N -0.071 114.404 114.554 -0.132 0.000 2.933 115 T HA 0.550 5.620 4.350 1.199 0.000 0.305 115 T C -0.647 174.068 174.700 0.025 0.000 1.092 115 T CA -0.401 61.691 62.100 -0.013 0.000 1.008 115 T CB 1.307 70.203 68.868 0.046 0.000 1.102 115 T HN 1.384 nan 8.240 nan 0.000 0.469 116 L N 5.432 126.658 121.223 0.005 0.000 2.319 116 L HA 0.683 5.742 4.340 1.199 0.000 0.280 116 L C -0.883 176.004 176.870 0.027 0.000 1.099 116 L CA 0.076 54.930 54.840 0.023 0.000 0.828 116 L CB 0.984 43.028 42.059 -0.025 0.000 1.150 116 L HN 0.460 nan 8.230 nan 0.000 0.442 117 V N 4.385 124.350 119.914 0.084 0.000 2.380 117 V HA 0.372 5.212 4.120 1.199 0.000 0.286 117 V C -0.060 176.080 176.094 0.077 0.000 1.015 117 V CA -0.593 61.723 62.300 0.025 0.000 0.834 117 V CB 1.492 33.263 31.823 -0.087 0.000 1.009 117 V HN 0.841 nan 8.190 nan 0.000 0.428 118 T N 4.469 119.052 114.554 0.048 0.000 2.845 118 T HA 0.552 5.622 4.350 1.199 0.000 0.288 118 T C -0.118 174.659 174.700 0.129 0.000 0.980 118 T CA -0.343 61.813 62.100 0.094 0.000 1.071 118 T CB 1.579 70.471 68.868 0.041 0.000 0.941 118 T HN 0.351 nan 8.240 nan 0.000 0.487 119 V N 2.807 122.813 119.914 0.154 0.000 2.378 119 V HA 0.796 5.635 4.120 1.199 0.000 0.288 119 V C -0.042 176.147 176.094 0.158 0.000 1.016 119 V CA -0.591 61.786 62.300 0.129 0.000 0.840 119 V CB 1.043 32.916 31.823 0.084 0.000 0.994 119 V HN 0.994 nan 8.190 nan 0.000 0.431 120 S N 2.646 118.437 115.700 0.152 0.000 2.586 120 S HA 0.337 5.527 4.470 1.199 0.000 0.277 120 S C 0.772 175.388 174.600 0.026 0.000 1.131 120 S CA 0.189 58.458 58.200 0.116 0.000 0.848 120 S CB 1.913 65.274 63.200 0.269 0.000 1.091 120 S HN 1.118 nan 8.310 nan 0.000 0.453 121 S N 2.752 118.421 115.700 -0.052 0.000 2.446 121 S HA 0.366 5.556 4.470 1.199 0.000 0.225 121 S C 1.158 175.670 174.600 -0.147 0.000 1.016 121 S CA 0.587 58.742 58.200 -0.074 0.000 0.943 121 S CB -0.733 62.427 63.200 -0.067 0.000 0.786 121 S HN 1.614 nan 8.310 nan 0.000 0.508 122 A N 2.378 125.015 122.820 -0.305 0.000 2.586 122 A HA 0.430 5.470 4.320 1.199 0.000 0.231 122 A C 0.684 178.058 177.584 -0.350 0.000 1.055 122 A CA 0.303 52.047 52.037 -0.489 0.000 0.756 122 A CB -0.218 18.127 19.000 -1.092 0.000 0.988 122 A HN 0.873 nan 8.150 nan 0.000 0.509 123 S N 1.122 116.699 115.700 -0.205 0.000 2.565 123 S HA 0.546 5.736 4.470 1.199 0.000 0.290 123 S C 0.143 174.814 174.600 0.118 0.000 1.150 123 S CA -0.426 57.763 58.200 -0.019 0.000 1.058 123 S CB 0.928 64.128 63.200 -0.001 0.000 1.032 123 S HN 0.781 nan 8.310 nan 0.000 0.510 124 T N 2.906 117.603 114.554 0.238 0.000 2.867 124 T HA 0.083 5.153 4.350 1.199 0.000 0.290 124 T C -0.027 174.824 174.700 0.250 0.000 1.025 124 T CA 0.640 62.936 62.100 0.327 0.000 1.146 124 T CB -0.289 68.715 68.868 0.226 0.000 1.024 124 T HN 0.645 nan 8.240 nan 0.000 0.519 125 K N 1.929 122.514 120.400 0.310 0.000 2.535 125 K HA 0.506 5.546 4.320 1.199 0.000 0.251 125 K C 0.080 176.755 176.600 0.125 0.000 0.942 125 K CA -0.716 55.683 56.287 0.187 0.000 0.798 125 K CB 1.729 34.315 32.500 0.142 0.000 1.267 125 K HN 0.728 nan 8.250 nan 0.000 0.434 126 G N 3.593 112.438 108.800 0.074 0.000 2.503 126 G HA2 0.324 5.004 3.960 1.199 0.000 0.257 126 G HA3 0.324 5.004 3.960 1.199 0.000 0.257 126 G C -2.407 172.457 174.900 -0.060 0.000 1.214 126 G CA -0.928 44.160 45.100 -0.019 0.000 0.839 126 G HN 0.409 nan 8.290 nan 0.000 0.559 127 P HA 0.240 nan 4.420 nan 0.000 0.276 127 P C -0.471 176.787 177.300 -0.070 0.000 1.244 127 P CA -0.370 62.719 63.100 -0.018 0.000 0.801 127 P CB 1.420 33.086 31.700 -0.056 0.000 1.006 128 S N 0.367 116.013 115.700 -0.090 0.000 2.462 128 S HA 0.402 5.592 4.470 1.199 0.000 0.294 128 S C -0.192 174.124 174.600 -0.472 0.000 1.144 128 S CA -0.577 57.441 58.200 -0.303 0.000 1.088 128 S CB 0.702 63.724 63.200 -0.297 0.000 1.009 128 S HN 0.196 nan 8.310 nan 0.000 0.484 129 V N 4.506 124.078 119.914 -0.569 0.000 2.326 129 V HA 0.480 5.319 4.120 1.199 0.000 0.281 129 V C -0.863 174.938 176.094 -0.489 0.000 1.015 129 V CA -0.634 61.420 62.300 -0.410 0.000 0.823 129 V CB -0.070 31.626 31.823 -0.211 0.000 1.009 129 V HN 0.745 nan 8.190 nan 0.000 0.436 130 F N 5.951 125.923 119.950 0.036 0.000 2.432 130 F HA 0.659 5.904 4.527 1.196 0.000 0.329 130 F C -1.928 173.905 175.800 0.055 0.000 1.076 130 F CA -2.687 55.337 58.000 0.041 0.000 1.018 130 F CB 1.566 40.591 39.000 0.041 0.000 1.201 130 F HN 0.275 nan 8.300 nan 0.000 0.489 131 P HA 0.225 nan 4.420 nan 0.000 0.282 131 P C -0.901 176.507 177.300 0.181 0.000 1.249 131 P CA -0.286 62.928 63.100 0.190 0.000 0.806 131 P CB 1.394 33.188 31.700 0.157 0.000 0.984 132 L N 1.712 123.043 121.223 0.181 0.000 2.494 132 L HA 0.403 5.463 4.340 1.199 0.000 0.251 132 L C 0.921 177.862 176.870 0.118 0.000 1.119 132 L CA -0.812 54.114 54.840 0.143 0.000 1.026 132 L CB 0.209 42.361 42.059 0.156 0.000 1.370 132 L HN 0.383 nan 8.230 nan 0.000 0.426 133 A N 3.060 125.939 122.820 0.100 0.000 2.498 133 A HA 0.402 5.442 4.320 1.199 0.000 0.239 133 A C -2.079 175.537 177.584 0.052 0.000 1.068 133 A CA -0.893 51.194 52.037 0.083 0.000 0.766 133 A CB -0.398 18.647 19.000 0.075 0.000 1.003 133 A HN 0.357 nan 8.150 nan 0.000 0.497 134 P HA -0.039 nan 4.420 nan 0.000 0.261 134 P C 0.762 178.070 177.300 0.013 0.000 1.165 134 P CA 0.902 64.007 63.100 0.009 0.000 0.759 134 P CB 0.507 32.214 31.700 0.012 0.000 0.772 135 S N 0.694 116.396 115.700 0.003 0.000 2.562 135 S HA 0.094 5.284 4.470 1.199 0.000 0.221 135 S C 0.671 175.274 174.600 0.004 0.000 0.975 135 S CA 0.230 58.433 58.200 0.005 0.000 0.918 135 S CB -0.424 62.778 63.200 0.002 0.000 0.772 135 S HN 0.577 nan 8.310 nan 0.000 0.531 136 S N 0.024 115.725 115.700 0.003 0.000 2.607 136 S HA 0.645 5.834 4.470 1.199 0.000 0.273 136 S C -1.297 173.310 174.600 0.011 0.000 1.148 136 S CA -1.203 57.001 58.200 0.005 0.000 0.833 136 S CB 1.453 64.654 63.200 0.001 0.000 1.130 136 S HN 0.227 nan 8.310 nan 0.000 0.470 137 K N 0.978 121.386 120.400 0.013 0.000 2.090 137 K HA 0.440 5.480 4.320 1.199 0.000 0.250 137 K C 1.505 178.116 176.600 0.019 0.000 1.004 137 K CA -0.134 56.164 56.287 0.018 0.000 0.919 137 K CB 0.542 33.053 32.500 0.017 0.000 1.045 137 K HN 0.743 nan 8.250 nan 0.000 0.471 138 S N -0.239 115.477 115.700 0.026 0.000 2.392 138 S HA -0.204 4.986 4.470 1.199 0.000 0.232 138 S C 1.261 175.873 174.600 0.021 0.000 1.041 138 S CA 1.751 59.969 58.200 0.029 0.000 1.026 138 S CB -0.921 62.299 63.200 0.034 0.000 0.845 138 S HN 0.770 nan 8.310 nan 0.000 0.465 139 T N -1.546 113.019 114.554 0.017 0.000 3.218 139 T HA 0.551 5.621 4.350 1.199 0.000 0.236 139 T C 0.742 175.448 174.700 0.010 0.000 1.005 139 T CA -0.120 61.987 62.100 0.013 0.000 1.055 139 T CB 0.666 69.541 68.868 0.012 0.000 1.136 139 T HN 0.196 nan 8.240 nan 0.000 0.577 140 S N 0.719 116.424 115.700 0.009 0.000 2.412 140 S HA 0.485 5.674 4.470 1.199 0.000 0.223 140 S C 1.992 176.595 174.600 0.005 0.000 1.048 140 S CA 1.044 59.248 58.200 0.007 0.000 0.954 140 S CB -0.275 62.928 63.200 0.005 0.000 0.840 140 S HN 1.019 nan 8.310 nan 0.000 0.503 141 G N -0.133 108.670 108.800 0.004 0.000 2.352 141 G HA2 -0.083 4.597 3.960 1.199 0.000 0.204 141 G HA3 -0.083 4.597 3.960 1.199 0.000 0.204 141 G C 0.416 175.317 174.900 0.000 0.000 1.004 141 G CA 0.050 45.152 45.100 0.003 0.000 0.648 141 G HN 0.859 nan 8.290 nan 0.000 0.491 142 G N -0.005 108.794 108.800 -0.002 0.000 2.525 142 G HA2 0.649 5.329 3.960 1.199 0.000 0.287 142 G HA3 0.649 5.329 3.960 1.199 0.000 0.287 142 G C 0.387 175.281 174.900 -0.011 0.000 1.350 142 G CA 0.790 45.886 45.100 -0.005 0.000 1.039 142 G HN 1.227 nan 8.290 nan 0.000 0.513 143 T N -2.616 111.928 114.554 -0.016 0.000 2.907 143 T HA 0.683 5.753 4.350 1.199 0.000 0.284 143 T C -0.123 174.556 174.700 -0.035 0.000 1.004 143 T CA -0.163 61.919 62.100 -0.029 0.000 1.063 143 T CB 1.749 70.597 68.868 -0.032 0.000 0.992 143 T HN 1.086 nan 8.240 nan 0.000 0.483 144 A N 1.262 124.048 122.820 -0.057 0.000 2.365 144 A HA 0.858 5.898 4.320 1.199 0.000 0.318 144 A C -0.048 177.479 177.584 -0.096 0.000 1.091 144 A CA -1.001 50.999 52.037 -0.061 0.000 0.763 144 A CB 1.126 20.091 19.000 -0.058 0.000 1.248 144 A HN 1.383 nan 8.150 nan 0.000 0.442 145 A N 1.464 124.242 122.820 -0.070 0.000 2.301 145 A HA 0.732 5.772 4.320 1.199 0.000 0.312 145 A C -0.387 177.146 177.584 -0.086 0.000 1.182 145 A CA -0.341 51.645 52.037 -0.084 0.000 0.826 145 A CB 0.071 19.057 19.000 -0.023 0.000 1.134 145 A HN 1.825 nan 8.150 nan 0.000 0.501 146 L N 0.090 121.224 121.223 -0.148 0.000 2.327 146 L HA 1.094 6.154 4.340 1.199 0.000 0.258 146 L C 0.113 176.965 176.870 -0.030 0.000 1.024 146 L CA -0.106 54.688 54.840 -0.078 0.000 0.825 146 L CB 1.554 43.542 42.059 -0.119 0.000 1.386 146 L HN 1.109 nan 8.230 nan 0.000 0.417 147 G N -1.351 107.566 108.800 0.195 0.000 2.490 147 G HA2 0.551 5.230 3.960 1.199 0.000 0.308 147 G HA3 0.551 5.230 3.960 1.199 0.000 0.308 147 G C -2.010 173.174 174.900 0.474 0.000 1.286 147 G CA -0.398 44.972 45.100 0.449 0.000 0.825 147 G HN 0.796 nan 8.290 nan 0.000 0.479 148 c N -0.285 118.558 118.600 0.406 0.000 2.431 148 c HA 0.669 5.958 4.570 1.199 0.000 0.321 148 c C -0.479 173.735 174.090 0.206 0.000 1.202 148 c CA -0.566 55.890 56.329 0.212 0.000 1.398 148 c CB 0.614 43.137 42.510 0.022 0.000 2.047 148 c HN 0.733 nan 8.230 nan 0.000 0.465 149 L N 4.681 126.027 121.223 0.204 0.000 2.265 149 L HA 0.608 5.667 4.340 1.199 0.000 0.288 149 L C -0.410 176.574 176.870 0.190 0.000 1.058 149 L CA 0.295 55.270 54.840 0.225 0.000 0.809 149 L CB 1.059 43.286 42.059 0.280 0.000 1.179 149 L HN 0.522 nan 8.230 nan 0.000 0.429 150 V N 6.238 126.262 119.914 0.182 0.000 2.257 150 V HA 0.390 5.229 4.120 1.199 0.000 0.269 150 V C 0.152 176.392 176.094 0.244 0.000 1.040 150 V CA -0.673 61.722 62.300 0.159 0.000 0.813 150 V CB 0.711 32.621 31.823 0.145 0.000 1.065 150 V HN 0.706 nan 8.190 nan 0.000 0.457 151 K N 2.697 123.221 120.400 0.207 0.000 2.156 151 K HA 0.408 5.448 4.320 1.199 0.000 0.254 151 K C -0.423 176.276 176.600 0.165 0.000 0.950 151 K CA -0.512 55.902 56.287 0.212 0.000 0.849 151 K CB 0.901 33.593 32.500 0.319 0.000 1.100 151 K HN 0.615 nan 8.250 nan 0.000 0.434 152 D N 2.033 122.482 120.400 0.082 0.000 2.760 152 D HA -0.208 5.151 4.640 1.199 0.000 0.244 152 D C -1.136 175.212 176.300 0.078 0.000 1.123 152 D CA 1.129 55.156 54.000 0.044 0.000 0.719 152 D CB -1.335 39.510 40.800 0.075 0.000 1.045 152 D HN 0.494 nan 8.370 nan 0.000 0.426 153 Y N -1.590 118.746 120.300 0.060 0.000 2.587 153 Y HA 0.807 6.076 4.550 1.197 0.000 0.337 153 Y C -0.813 175.228 175.900 0.236 0.000 1.065 153 Y CA -1.560 56.523 58.100 -0.029 0.000 1.126 153 Y CB 1.534 39.789 38.460 -0.342 0.000 1.279 153 Y HN -0.047 nan 8.280 nan 0.000 0.489 154 F N 2.580 122.693 119.950 0.271 0.000 2.672 154 F HA 0.592 5.900 4.527 1.302 0.000 0.311 154 F C -2.948 173.139 175.800 0.477 0.000 1.113 154 F CA -2.077 56.160 58.000 0.396 0.000 0.996 154 F CB 2.341 41.466 39.000 0.209 0.000 1.286 154 F HN 0.431 nan 8.300 nan 0.000 0.441 155 P HA 0.225 nan 4.420 nan 0.000 0.306 155 P C -0.951 176.324 177.300 -0.042 0.000 1.309 155 P CA -0.277 62.455 63.100 -0.613 0.000 0.759 155 P CB 0.935 32.202 31.700 -0.723 0.000 1.314 156 E N 0.226 120.197 120.200 -0.381 0.000 2.404 156 E HA 0.171 5.241 4.350 1.199 0.000 0.261 156 E C -1.828 174.679 176.600 -0.155 0.000 1.074 156 E CA -0.659 55.582 56.400 -0.265 0.000 0.917 156 E CB -0.252 29.145 29.700 -0.505 0.000 0.965 156 E HN 0.418 nan 8.360 nan 0.000 0.433 157 P HA 0.250 nan 4.420 nan 0.000 0.292 157 P C -0.861 176.351 177.300 -0.147 0.000 1.313 157 P CA -0.694 62.353 63.100 -0.088 0.000 0.965 157 P CB 1.358 33.007 31.700 -0.084 0.000 1.303 158 V N -2.174 117.591 119.914 -0.248 0.000 2.716 158 V HA 0.837 5.677 4.120 1.199 0.000 0.304 158 V C 0.077 176.091 176.094 -0.133 0.000 1.053 158 V CA -0.473 61.673 62.300 -0.257 0.000 0.984 158 V CB 0.887 32.446 31.823 -0.440 0.000 1.021 158 V HN 0.786 nan 8.190 nan 0.000 0.467 159 T N 0.806 115.293 114.554 -0.111 0.000 2.797 159 T HA 0.753 5.823 4.350 1.199 0.000 0.279 159 T C -0.669 173.983 174.700 -0.080 0.000 0.991 159 T CA -0.609 61.448 62.100 -0.072 0.000 0.979 159 T CB 1.305 70.136 68.868 -0.062 0.000 0.943 159 T HN 0.887 nan 8.240 nan 0.000 0.444 160 V N 3.931 123.811 119.914 -0.057 0.000 2.448 160 V HA 0.678 5.518 4.120 1.199 0.000 0.295 160 V C 0.409 176.464 176.094 -0.065 0.000 1.025 160 V CA -0.793 61.450 62.300 -0.095 0.000 0.859 160 V CB 1.379 33.155 31.823 -0.078 0.000 0.988 160 V HN 1.224 nan 8.190 nan 0.000 0.431 161 S N 2.776 118.407 115.700 -0.115 0.000 2.739 161 S HA 0.809 5.999 4.470 1.199 0.000 0.306 161 S C -1.376 173.140 174.600 -0.139 0.000 1.115 161 S CA -0.781 57.399 58.200 -0.032 0.000 0.985 161 S CB 1.729 64.923 63.200 -0.010 0.000 1.133 161 S HN 0.541 nan 8.310 nan 0.000 0.541 162 W N 0.316 121.624 121.300 0.013 0.000 2.736 162 W HA 0.515 5.894 4.660 1.199 0.000 0.335 162 W C -0.202 176.339 176.519 0.036 0.000 1.059 162 W CA -0.347 57.019 57.345 0.036 0.000 1.226 162 W CB 0.880 30.367 29.460 0.045 0.000 1.416 162 W HN 0.778 nan 8.180 nan 0.000 0.505 163 N N 1.806 120.667 118.700 0.270 0.000 2.707 163 N HA -0.245 5.215 4.740 1.199 0.000 0.253 163 N C 0.101 175.661 175.510 0.083 0.000 0.998 163 N CA 1.818 54.961 53.050 0.155 0.000 0.751 163 N CB -1.531 37.054 38.487 0.164 0.000 0.920 163 N HN 0.544 nan 8.380 nan 0.000 0.539 164 S N -3.245 112.483 115.700 0.046 0.000 3.635 164 S HA -0.139 5.051 4.470 1.199 0.000 0.328 164 S C 1.344 175.962 174.600 0.031 0.000 1.135 164 S CA 1.669 59.881 58.200 0.020 0.000 0.942 164 S CB -1.607 61.599 63.200 0.011 0.000 0.930 164 S HN 1.574 nan 8.310 nan 0.000 0.512 165 G N -0.243 108.591 108.800 0.056 0.000 2.195 165 G HA2 -0.120 4.560 3.960 1.199 0.000 0.246 165 G HA3 -0.120 4.560 3.960 1.199 0.000 0.246 165 G C 0.715 175.653 174.900 0.062 0.000 0.984 165 G CA 0.764 45.898 45.100 0.056 0.000 0.633 165 G HN 1.819 nan 8.290 nan 0.000 0.525 166 A N -0.839 122.022 122.820 0.067 0.000 2.251 166 A HA 0.673 5.713 4.320 1.199 0.000 0.209 166 A C 0.828 178.455 177.584 0.071 0.000 1.187 166 A CA 1.346 53.416 52.037 0.055 0.000 0.823 166 A CB 0.139 19.163 19.000 0.040 0.000 0.846 166 A HN 1.288 nan 8.150 nan 0.000 0.486 167 L N 0.487 121.779 121.223 0.114 0.000 2.345 167 L HA 0.497 5.556 4.340 1.199 0.000 0.274 167 L C 0.763 177.685 176.870 0.087 0.000 0.999 167 L CA 0.598 55.504 54.840 0.109 0.000 0.849 167 L CB 1.533 43.698 42.059 0.177 0.000 1.220 167 L HN 0.233 nan 8.230 nan 0.000 0.422 168 T N -1.058 113.510 114.554 0.024 0.000 3.028 168 T HA 0.179 5.248 4.350 1.199 0.000 0.250 168 T C 0.813 175.474 174.700 -0.065 0.000 0.979 168 T CA 0.198 62.296 62.100 -0.002 0.000 1.004 168 T CB -0.060 68.809 68.868 0.002 0.000 1.120 168 T HN 0.422 nan 8.240 nan 0.000 0.482 169 S N 1.029 116.688 115.700 -0.067 0.000 2.488 169 S HA 0.463 5.652 4.470 1.199 0.000 0.278 169 S C 1.482 175.986 174.600 -0.160 0.000 1.259 169 S CA 0.686 58.828 58.200 -0.097 0.000 1.061 169 S CB -0.318 62.845 63.200 -0.061 0.000 0.910 169 S HN 1.153 nan 8.310 nan 0.000 0.491 170 G N 3.051 111.719 108.800 -0.219 0.000 2.175 170 G HA2 -0.223 4.457 3.960 1.199 0.000 0.244 170 G HA3 -0.223 4.457 3.960 1.199 0.000 0.244 170 G C 0.073 174.695 174.900 -0.464 0.000 0.982 170 G CA 0.005 44.928 45.100 -0.294 0.000 0.641 170 G HN 0.830 nan 8.290 nan 0.000 0.527 171 V N 2.629 122.281 119.914 -0.436 0.000 2.530 171 V HA 0.506 5.345 4.120 1.199 0.000 0.282 171 V C 0.180 175.971 176.094 -0.506 0.000 1.048 171 V CA -0.349 61.713 62.300 -0.397 0.000 0.997 171 V CB 1.269 32.983 31.823 -0.182 0.000 0.987 171 V HN 0.352 nan 8.190 nan 0.000 0.477 172 H N 2.316 121.296 119.070 -0.149 0.000 2.970 172 H HA 0.327 5.601 4.556 1.198 0.000 0.315 172 H C -0.445 174.712 175.328 -0.284 0.000 0.992 172 H CA -0.445 55.436 56.048 -0.277 0.000 1.363 172 H CB 1.701 31.195 29.762 -0.445 0.000 1.532 172 H HN 0.547 nan 8.280 nan 0.000 0.514 173 T N 5.194 119.703 114.554 -0.074 0.000 2.832 173 T HA 0.226 5.296 4.350 1.199 0.000 0.313 173 T C 0.643 175.326 174.700 -0.028 0.000 1.035 173 T CA -0.476 61.637 62.100 0.022 0.000 0.950 173 T CB -0.313 68.611 68.868 0.092 0.000 0.984 173 T HN 0.191 nan 8.240 nan 0.000 0.486 174 F N 3.470 123.503 119.950 0.137 0.000 2.589 174 F HA 0.225 5.468 4.527 1.193 0.000 0.352 174 F C -1.383 174.476 175.800 0.099 0.000 1.168 174 F CA -1.881 56.182 58.000 0.105 0.000 1.353 174 F CB -0.280 38.776 39.000 0.094 0.000 1.116 174 F HN 0.331 nan 8.300 nan 0.000 0.608 175 P HA 0.034 nan 4.420 nan 0.000 0.260 175 P C -0.763 176.663 177.300 0.210 0.000 1.172 175 P CA 0.010 63.231 63.100 0.202 0.000 0.760 175 P CB 0.221 32.026 31.700 0.175 0.000 0.773 176 A N 3.457 126.391 122.820 0.190 0.000 2.406 176 A HA 0.439 5.479 4.320 1.199 0.000 0.243 176 A C 0.270 177.968 177.584 0.189 0.000 1.082 176 A CA -0.148 52.012 52.037 0.206 0.000 0.786 176 A CB 0.036 19.173 19.000 0.229 0.000 1.029 176 A HN 0.479 nan 8.150 nan 0.000 0.495 177 V N -0.183 119.836 119.914 0.176 0.000 2.864 177 V HA 0.732 5.571 4.120 1.199 0.000 0.314 177 V C -0.522 175.644 176.094 0.119 0.000 1.073 177 V CA -1.106 61.276 62.300 0.135 0.000 0.956 177 V CB 1.501 33.362 31.823 0.062 0.000 1.023 177 V HN 0.854 nan 8.190 nan 0.000 0.435 178 L N 3.633 124.881 121.223 0.043 0.000 2.260 178 L HA 0.521 5.581 4.340 1.199 0.000 0.289 178 L C 0.282 177.075 176.870 -0.130 0.000 1.057 178 L CA 0.370 55.103 54.840 -0.179 0.000 0.811 178 L CB 0.702 42.654 42.059 -0.178 0.000 1.184 178 L HN 0.927 nan 8.230 nan 0.000 0.429 179 Q N 2.395 122.101 119.800 -0.158 0.000 2.256 179 Q HA 0.293 5.353 4.340 1.199 0.000 0.232 179 Q C 1.303 177.245 176.000 -0.097 0.000 0.965 179 Q CA -0.200 55.545 55.803 -0.097 0.000 0.908 179 Q CB 0.856 29.547 28.738 -0.079 0.000 1.209 179 Q HN 0.751 nan 8.270 nan 0.000 0.489 180 S N 0.720 116.380 115.700 -0.066 0.000 2.380 180 S HA -0.235 4.955 4.470 1.199 0.000 0.229 180 S C 1.757 176.314 174.600 -0.071 0.000 1.043 180 S CA 1.819 59.984 58.200 -0.059 0.000 1.038 180 S CB -0.487 62.687 63.200 -0.043 0.000 0.872 180 S HN 0.809 nan 8.310 nan 0.000 0.456 181 S N 1.027 116.683 115.700 -0.074 0.000 2.626 181 S HA 0.166 5.356 4.470 1.199 0.000 0.245 181 S C 1.577 176.106 174.600 -0.118 0.000 0.973 181 S CA 0.794 58.944 58.200 -0.082 0.000 0.959 181 S CB -1.043 62.117 63.200 -0.066 0.000 0.762 181 S HN 0.982 nan 8.310 nan 0.000 0.539 182 G N 0.239 108.956 108.800 -0.138 0.000 2.196 182 G HA2 -0.266 4.414 3.960 1.199 0.000 0.268 182 G HA3 -0.266 4.414 3.960 1.199 0.000 0.268 182 G C -0.066 174.708 174.900 -0.211 0.000 0.975 182 G CA 0.694 45.687 45.100 -0.178 0.000 0.648 182 G HN 0.596 nan 8.290 nan 0.000 0.538 183 L N -0.594 120.510 121.223 -0.197 0.000 2.334 183 L HA 0.674 5.733 4.340 1.199 0.000 0.273 183 L C 0.432 177.112 176.870 -0.318 0.000 1.013 183 L CA -1.565 53.185 54.840 -0.149 0.000 0.816 183 L CB 1.156 43.179 42.059 -0.060 0.000 1.278 183 L HN 0.079 nan 8.230 nan 0.000 0.431 184 Y N 0.381 120.516 120.300 -0.275 0.000 2.326 184 Y HA 0.488 5.007 4.550 -0.052 0.000 0.324 184 Y C 0.588 176.135 175.900 -0.588 0.000 1.291 184 Y CA -0.225 57.575 58.100 -0.502 0.000 1.348 184 Y CB 1.585 39.592 38.460 -0.755 0.000 1.294 184 Y HN 0.482 nan 8.280 nan 0.000 0.525 185 S N 2.174 117.803 115.700 -0.119 0.000 2.562 185 S HA 0.732 5.921 4.470 1.199 0.000 0.274 185 S C -1.820 172.873 174.600 0.154 0.000 1.160 185 S CA -0.687 57.532 58.200 0.031 0.000 0.933 185 S CB 0.279 63.500 63.200 0.035 0.000 1.100 185 S HN 0.649 nan 8.310 nan 0.000 0.468 186 L N 1.307 122.680 121.223 0.250 0.000 2.502 186 L HA 0.975 6.035 4.340 1.199 0.000 0.253 186 L C -0.726 176.292 176.870 0.247 0.000 1.070 186 L CA -0.636 54.353 54.840 0.249 0.000 0.871 186 L CB 1.366 43.602 42.059 0.295 0.000 1.487 186 L HN 0.432 nan 8.230 nan 0.000 0.408 187 S N 0.066 115.943 115.700 0.295 0.000 2.672 187 S HA 0.682 5.871 4.470 1.199 0.000 0.291 187 S C -1.007 173.848 174.600 0.425 0.000 1.145 187 S CA -0.489 57.903 58.200 0.319 0.000 1.013 187 S CB 1.463 64.823 63.200 0.267 0.000 1.017 187 S HN 0.844 nan 8.310 nan 0.000 0.487 188 S N 2.737 118.649 115.700 0.353 0.000 2.489 188 S HA 0.806 5.995 4.470 1.199 0.000 0.291 188 S C -0.320 174.575 174.600 0.492 0.000 1.151 188 S CA -0.534 57.907 58.200 0.401 0.000 1.082 188 S CB 0.423 63.858 63.200 0.391 0.000 1.019 188 S HN 0.741 nan 8.310 nan 0.000 0.492 189 V N 2.362 122.482 119.914 0.342 0.000 3.040 189 V HA 0.969 5.809 4.120 1.199 0.000 0.312 189 V C -0.765 175.226 176.094 -0.172 0.000 1.115 189 V CA -0.741 61.652 62.300 0.155 0.000 0.998 189 V CB 1.510 33.449 31.823 0.193 0.000 1.042 189 V HN 0.671 nan 8.190 nan 0.000 0.433 190 V N 1.938 121.591 119.914 -0.434 0.000 2.971 190 V HA 0.834 5.673 4.120 1.199 0.000 0.309 190 V C -0.102 175.758 176.094 -0.389 0.000 1.130 190 V CA 0.475 62.438 62.300 -0.560 0.000 0.964 190 V CB 2.730 33.954 31.823 -0.998 0.000 1.029 190 V HN 1.450 nan 8.190 nan 0.000 0.427 191 T N 3.317 117.700 114.554 -0.285 0.000 2.824 191 T HA 0.818 5.888 4.350 1.199 0.000 0.280 191 T C -0.501 174.063 174.700 -0.227 0.000 0.995 191 T CA -0.339 61.636 62.100 -0.207 0.000 1.009 191 T CB 1.349 70.155 68.868 -0.103 0.000 0.955 191 T HN 1.427 nan 8.240 nan 0.000 0.452 192 V N -0.761 119.019 119.914 -0.223 0.000 3.130 192 V HA 0.862 5.701 4.120 1.199 0.000 0.310 192 V C -3.004 173.033 176.094 -0.095 0.000 1.158 192 V CA -3.147 59.048 62.300 -0.174 0.000 1.029 192 V CB 1.826 33.480 31.823 -0.281 0.000 1.057 192 V HN 0.755 nan 8.190 nan 0.000 0.436 193 P HA 0.198 nan 4.420 nan 0.000 0.271 193 P C 0.704 178.003 177.300 -0.001 0.000 1.218 193 P CA 0.338 63.430 63.100 -0.013 0.000 0.780 193 P CB 1.210 32.915 31.700 0.007 0.000 0.901 194 S N 0.636 116.336 115.700 0.000 0.000 2.414 194 S HA -0.126 5.064 4.470 1.199 0.000 0.227 194 S C 1.967 176.585 174.600 0.029 0.000 1.022 194 S CA 1.009 59.216 58.200 0.011 0.000 0.958 194 S CB -1.427 61.776 63.200 0.004 0.000 0.797 194 S HN 0.602 nan 8.310 nan 0.000 0.493 195 S N 3.096 118.811 115.700 0.025 0.000 2.392 195 S HA -0.221 4.969 4.470 1.199 0.000 0.232 195 S C 1.956 176.583 174.600 0.046 0.000 1.041 195 S CA 1.684 59.902 58.200 0.029 0.000 1.026 195 S CB -1.246 61.967 63.200 0.022 0.000 0.845 195 S HN 0.811 nan 8.310 nan 0.000 0.465 196 S N 1.117 116.858 115.700 0.068 0.000 2.562 196 S HA 0.242 5.432 4.470 1.199 0.000 0.221 196 S C 1.676 176.372 174.600 0.161 0.000 0.975 196 S CA 0.159 58.424 58.200 0.109 0.000 0.918 196 S CB -0.659 62.637 63.200 0.160 0.000 0.772 196 S HN 0.562 nan 8.310 nan 0.000 0.531 197 L N 0.827 122.132 121.223 0.135 0.000 2.217 197 L HA 0.105 5.164 4.340 1.199 0.000 0.211 197 L C 2.815 179.752 176.870 0.112 0.000 1.107 197 L CA 1.105 56.040 54.840 0.159 0.000 0.783 197 L CB -0.916 41.201 42.059 0.097 0.000 0.919 197 L HN 0.555 nan 8.230 nan 0.000 0.442 198 G N -0.653 108.190 108.800 0.071 0.000 2.408 198 G HA2 -0.153 4.527 3.960 1.199 0.000 0.215 198 G HA3 -0.153 4.527 3.960 1.199 0.000 0.215 198 G C 1.565 176.484 174.900 0.031 0.000 1.156 198 G CA 1.057 46.184 45.100 0.046 0.000 0.793 198 G HN 0.298 nan 8.290 nan 0.000 0.535 199 T N -0.263 114.306 114.554 0.025 0.000 2.866 199 T HA 0.108 5.178 4.350 1.199 0.000 0.250 199 T C 1.148 175.823 174.700 -0.042 0.000 1.033 199 T CA 0.526 62.624 62.100 -0.003 0.000 1.145 199 T CB 0.004 68.871 68.868 -0.002 0.000 0.866 199 T HN 0.221 nan 8.240 nan 0.000 0.434 200 Q N 1.414 121.172 119.800 -0.070 0.000 2.259 200 Q HA 0.405 5.465 4.340 1.199 0.000 0.246 200 Q C -0.773 174.978 176.000 -0.415 0.000 0.920 200 Q CA 0.127 55.772 55.803 -0.263 0.000 0.895 200 Q CB 1.053 29.581 28.738 -0.350 0.000 1.220 200 Q HN 0.112 nan 8.270 nan 0.000 0.439 201 T N 3.671 117.949 114.554 -0.460 0.000 2.837 201 T HA 0.491 5.560 4.350 1.199 0.000 0.285 201 T C -1.233 173.173 174.700 -0.491 0.000 0.984 201 T CA -0.040 61.872 62.100 -0.313 0.000 1.049 201 T CB 0.199 68.987 68.868 -0.133 0.000 0.947 201 T HN 0.407 nan 8.240 nan 0.000 0.472 202 Y N 2.781 123.158 120.300 0.129 0.000 2.327 202 Y HA 0.543 5.813 4.550 1.199 0.000 0.325 202 Y C -0.151 175.928 175.900 0.299 0.000 0.999 202 Y CA -0.829 57.413 58.100 0.236 0.000 1.195 202 Y CB 1.025 39.617 38.460 0.219 0.000 1.132 202 Y HN 0.442 nan 8.280 nan 0.000 0.455 203 I N 3.961 124.772 120.570 0.402 0.000 2.406 203 I HA 0.365 5.254 4.170 1.199 0.000 0.290 203 I C -0.386 175.650 176.117 -0.136 0.000 0.999 203 I CA -0.880 60.500 61.300 0.133 0.000 1.124 203 I CB 1.192 39.219 38.000 0.044 0.000 1.289 203 I HN 0.674 nan 8.210 nan 0.000 0.441 204 c N 4.764 122.990 118.600 -0.624 0.000 2.347 204 c HA 0.513 5.803 4.570 1.199 0.000 0.353 204 c C -0.228 173.551 174.090 -0.519 0.000 1.273 204 c CA -0.799 54.863 56.329 -1.112 0.000 1.861 204 c CB -0.146 41.434 42.510 -1.550 0.000 2.420 204 c HN 0.679 nan 8.230 nan 0.000 0.542 205 N N 3.732 122.184 118.700 -0.413 0.000 2.485 205 N HA 0.378 5.838 4.740 1.199 0.000 0.243 205 N C -0.559 174.822 175.510 -0.215 0.000 0.987 205 N CA -0.184 52.727 53.050 -0.232 0.000 0.940 205 N CB 1.799 40.200 38.487 -0.144 0.000 1.122 205 N HN 0.645 nan 8.380 nan 0.000 0.509 206 V N 2.370 122.173 119.914 -0.186 0.000 2.617 206 V HA 0.353 5.192 4.120 1.199 0.000 0.298 206 V C 0.242 176.269 176.094 -0.112 0.000 1.048 206 V CA -0.635 61.573 62.300 -0.153 0.000 0.964 206 V CB 1.454 33.186 31.823 -0.152 0.000 1.004 206 V HN 0.643 nan 8.190 nan 0.000 0.466 207 N N 1.368 120.007 118.700 -0.102 0.000 2.549 207 N HA 0.208 5.668 4.740 1.199 0.000 0.290 207 N C -0.999 174.470 175.510 -0.069 0.000 1.122 207 N CA -0.476 52.528 53.050 -0.076 0.000 0.885 207 N CB 1.047 39.488 38.487 -0.076 0.000 1.455 207 N HN 0.793 nan 8.380 nan 0.000 0.521 208 H N 3.807 122.781 119.070 -0.160 0.000 2.486 208 H HA 0.238 5.502 4.556 1.179 0.000 0.239 208 H C 0.582 175.846 175.328 -0.107 0.000 1.480 208 H CA -0.175 55.764 56.048 -0.183 0.000 1.324 208 H CB 0.622 30.257 29.762 -0.211 0.000 1.486 208 H HN 0.593 nan 8.280 nan 0.000 0.544 209 K N 2.455 122.700 120.400 -0.259 0.000 2.049 209 K HA -0.178 4.861 4.320 1.199 0.000 0.219 209 K C -0.897 175.541 176.600 -0.270 0.000 1.056 209 K CA 2.306 58.463 56.287 -0.218 0.000 0.946 209 K CB -0.554 31.843 32.500 -0.172 0.000 0.723 209 K HN 0.445 nan 8.250 nan 0.000 0.453 210 P HA -0.182 nan 4.420 nan 0.000 0.218 210 P C 0.780 177.992 177.300 -0.146 0.000 1.146 210 P CA 1.743 64.653 63.100 -0.317 0.000 0.820 210 P CB 0.052 31.498 31.700 -0.423 0.000 0.778 211 S N -3.643 111.997 115.700 -0.100 0.000 2.578 211 S HA 0.185 5.375 4.470 1.199 0.000 0.231 211 S C 0.599 175.233 174.600 0.057 0.000 0.994 211 S CA -0.252 58.010 58.200 0.103 0.000 0.956 211 S CB -1.145 62.246 63.200 0.318 0.000 0.870 211 S HN 0.089 nan 8.310 nan 0.000 0.494 212 N N 0.517 119.214 118.700 -0.005 0.000 2.741 212 N HA -0.128 5.331 4.740 1.199 0.000 0.251 212 N C -1.104 174.409 175.510 0.004 0.000 1.112 212 N CA 0.994 54.038 53.050 -0.010 0.000 0.750 212 N CB -1.444 37.040 38.487 -0.005 0.000 1.119 212 N HN 0.440 nan 8.380 nan 0.000 0.561 213 T N 0.935 115.507 114.554 0.031 0.000 2.733 213 T HA 0.328 5.397 4.350 1.199 0.000 0.294 213 T C 0.167 174.864 174.700 -0.005 0.000 0.956 213 T CA -0.103 62.012 62.100 0.025 0.000 0.987 213 T CB 1.502 70.406 68.868 0.061 0.000 0.920 213 T HN 0.056 nan 8.240 nan 0.000 0.470 214 K N 2.463 122.848 120.400 -0.025 0.000 2.244 214 K HA 0.671 5.711 4.320 1.199 0.000 0.260 214 K C -1.052 175.516 176.600 -0.054 0.000 0.951 214 K CA -0.571 55.689 56.287 -0.045 0.000 0.826 214 K CB 1.480 33.954 32.500 -0.044 0.000 1.108 214 K HN 0.319 nan 8.250 nan 0.000 0.433 215 V N 2.642 122.510 119.914 -0.076 0.000 2.735 215 V HA 0.343 5.182 4.120 1.199 0.000 0.310 215 V C -1.182 174.851 176.094 -0.102 0.000 1.061 215 V CA -0.945 61.303 62.300 -0.086 0.000 0.913 215 V CB 2.122 33.884 31.823 -0.102 0.000 1.005 215 V HN 0.719 nan 8.190 nan 0.000 0.428 216 D N 2.865 123.212 120.400 -0.088 0.000 2.425 216 D HA 0.561 5.921 4.640 1.199 0.000 0.240 216 D C -0.510 175.738 176.300 -0.085 0.000 1.080 216 D CA -0.434 53.510 54.000 -0.094 0.000 0.836 216 D CB 1.777 42.539 40.800 -0.064 0.000 1.125 216 D HN 0.478 nan 8.370 nan 0.000 0.525 217 K N 1.786 122.120 120.400 -0.111 0.000 2.507 217 K HA 0.265 5.305 4.320 1.199 0.000 0.253 217 K C -0.777 175.804 176.600 -0.033 0.000 0.969 217 K CA -0.828 55.414 56.287 -0.075 0.000 0.908 217 K CB 0.867 33.308 32.500 -0.097 0.000 1.127 217 K HN 0.113 nan 8.250 nan 0.000 0.437 218 K N 3.902 124.312 120.400 0.018 0.000 2.378 218 K HA 0.175 5.214 4.320 1.199 0.000 0.288 218 K C -0.889 175.782 176.600 0.119 0.000 1.057 218 K CA -0.466 55.867 56.287 0.077 0.000 0.971 218 K CB 0.493 33.030 32.500 0.062 0.000 0.975 218 K HN 0.391 nan 8.250 nan 0.000 0.475 219 V N 4.186 124.222 119.914 0.204 0.000 2.481 219 V HA 0.362 5.201 4.120 1.199 0.000 0.286 219 V C -0.169 176.051 176.094 0.211 0.000 1.042 219 V CA -0.529 61.902 62.300 0.218 0.000 0.928 219 V CB 1.384 33.389 31.823 0.304 0.000 0.986 219 V HN 0.873 nan 8.190 nan 0.000 0.462 220 E N 4.267 124.559 120.200 0.155 0.000 2.366 220 E HA 0.463 5.533 4.350 1.199 0.000 0.278 220 E C -2.813 173.847 176.600 0.100 0.000 0.923 220 E CA -2.071 54.407 56.400 0.130 0.000 0.761 220 E CB 2.905 32.667 29.700 0.103 0.000 1.231 220 E HN 0.467 nan 8.360 nan 0.000 0.443 221 P HA -0.044 nan 4.420 nan 0.000 0.265 221 P C -0.809 176.525 177.300 0.056 0.000 1.193 221 P CA -0.018 63.121 63.100 0.065 0.000 0.765 221 P CB 0.462 32.197 31.700 0.058 0.000 0.823 222 K N 2.468 122.898 120.400 0.049 0.000 2.315 222 K HA 0.079 5.119 4.320 1.199 0.000 0.291 222 K C 0.135 176.756 176.600 0.035 0.000 1.074 222 K CA 0.103 56.416 56.287 0.043 0.000 0.936 222 K CB -0.135 32.389 32.500 0.039 0.000 1.049 222 K HN 0.296 nan 8.250 nan 0.000 0.471 223 S N 4.894 120.615 115.700 0.035 0.000 2.503 223 S HA -0.024 5.166 4.470 1.199 0.000 0.317 223 S C 0.969 175.583 174.600 0.024 0.000 1.162 223 S CA -0.475 57.742 58.200 0.028 0.000 1.124 223 S CB -0.769 62.448 63.200 0.029 0.000 1.207 223 S HN 0.694 nan 8.310 nan 0.000 0.538 224 C N 0.000 119.312 119.300 0.021 0.000 2.653 224 C HA 0.000 5.180 4.460 1.199 0.000 0.325 224 C CA 0.000 59.028 59.018 0.017 0.000 1.963 224 C CB 0.000 27.748 27.740 0.014 0.000 2.134 224 C HN 0.000 nan 8.230 nan 0.000 0.568