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 3gbn_1_L DATA FIRST_RESID 3 DATA SEQUENCE VLTQPPSXVS AAPGQKVTIS cSGSNIGNDY VSWYQQLPGT APKLLIYDNN DATA SEQUENCE KRPSGIPDRF SGSKSGTSAT LGITGLQTGD EANYYcATWD RRYVVFGGGT DATA SEQUENCE KLTLXXXXXX XXXXXXXXXX EELQANKATL VcLISDFYXX XXXXXXXXXX DATA SEQUENCE XXXXXGVETT TPSKQSXNNK YAASSYLSXX XXXXXXXXXX XcQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.101 176.094 0.011 0.000 1.182 3 V CA 0.000 62.318 62.300 0.030 0.000 1.235 3 V CB 0.000 31.857 31.823 0.057 0.000 1.184 4 L N 1.000 122.232 121.223 0.016 0.000 2.331 4 L HA 0.753 5.093 4.340 -0.001 0.000 0.275 4 L C -0.051 176.847 176.870 0.047 0.000 1.022 4 L CA -0.369 54.478 54.840 0.012 0.000 0.812 4 L CB 2.088 44.136 42.059 -0.017 0.000 1.257 4 L HN 0.676 nan 8.230 nan 0.000 0.435 5 T N 1.911 116.494 114.554 0.048 0.000 2.771 5 T HA 0.449 4.798 4.350 -0.001 0.000 0.281 5 T C -0.431 174.321 174.700 0.086 0.000 0.982 5 T CA -0.551 61.587 62.100 0.064 0.000 0.978 5 T CB 1.311 70.209 68.868 0.050 0.000 0.930 5 T HN 0.485 nan 8.240 nan 0.000 0.447 6 Q N 2.612 122.475 119.800 0.104 0.000 2.399 6 Q HA 0.467 4.806 4.340 -0.001 0.000 0.276 6 Q C -2.412 173.648 176.000 0.100 0.000 1.098 6 Q CA -2.427 53.453 55.803 0.129 0.000 0.827 6 Q CB 1.784 30.623 28.738 0.168 0.000 1.386 6 Q HN 0.400 nan 8.270 nan 0.000 0.443 7 P HA 0.057 nan 4.420 nan 0.000 0.268 7 P C -2.433 174.907 177.300 0.067 0.000 1.205 7 P CA -1.075 62.066 63.100 0.068 0.000 0.771 7 P CB 0.679 32.413 31.700 0.056 0.000 0.858 8 P HA -0.043 nan 4.420 nan 0.000 0.225 8 P C 0.138 177.465 177.300 0.044 0.000 1.156 8 P CA 1.054 64.185 63.100 0.051 0.000 0.787 8 P CB 0.207 31.933 31.700 0.045 0.000 0.802 12 S N 1.623 117.318 115.700 -0.008 0.000 2.569 12 S HA 1.085 5.554 4.470 -0.001 0.000 0.280 12 S C -0.210 174.379 174.600 -0.018 0.000 1.111 12 S CA -0.226 57.971 58.200 -0.006 0.000 0.887 12 S CB 1.920 65.122 63.200 0.003 0.000 1.095 12 S HN 2.653 nan 8.310 nan 0.000 0.476 13 A N 0.543 123.353 122.820 -0.018 0.000 2.524 13 A HA 0.979 5.299 4.320 -0.001 0.000 0.303 13 A C -1.143 176.430 177.584 -0.018 0.000 1.195 13 A CA -0.497 51.525 52.037 -0.025 0.000 0.651 13 A CB 0.377 19.351 19.000 -0.044 0.000 1.323 13 A HN 1.825 nan 8.150 nan 0.000 0.479 14 A N -0.038 122.769 122.820 -0.022 0.000 2.330 14 A HA 0.860 5.179 4.320 -0.001 0.000 0.329 14 A C -2.848 174.721 177.584 -0.025 0.000 1.135 14 A CA -1.930 50.097 52.037 -0.017 0.000 0.817 14 A CB 0.320 19.312 19.000 -0.014 0.000 1.269 14 A HN 0.430 nan 8.150 nan 0.000 0.469 15 P HA 0.176 nan 4.420 nan 0.000 0.261 15 P C 1.138 178.418 177.300 -0.034 0.000 1.173 15 P CA 2.343 65.428 63.100 -0.025 0.000 0.760 15 P CB 0.517 32.208 31.700 -0.015 0.000 0.783 16 G N 1.657 110.429 108.800 -0.047 0.000 2.363 16 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.238 16 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.238 16 G C 0.511 175.374 174.900 -0.062 0.000 1.062 16 G CA 0.358 45.426 45.100 -0.052 0.000 0.629 16 G HN 0.665 nan 8.290 nan 0.000 0.514 17 Q N 0.878 120.644 119.800 -0.057 0.000 2.651 17 Q HA 0.506 4.845 4.340 -0.001 0.000 0.224 17 Q C 0.307 176.256 176.000 -0.085 0.000 1.094 17 Q CA 1.097 56.864 55.803 -0.060 0.000 1.018 17 Q CB 0.201 28.910 28.738 -0.048 0.000 1.292 17 Q HN 0.970 nan 8.270 nan 0.000 0.588 18 K N 0.954 121.304 120.400 -0.084 0.000 2.397 18 K HA 0.643 4.962 4.320 -0.001 0.000 0.253 18 K C -1.657 174.882 176.600 -0.102 0.000 0.932 18 K CA -0.571 55.652 56.287 -0.107 0.000 0.795 18 K CB 1.963 34.403 32.500 -0.099 0.000 1.159 18 K HN 0.459 nan 8.250 nan 0.000 0.424 19 V N 1.465 121.300 119.914 -0.131 0.000 3.001 19 V HA 0.849 4.968 4.120 -0.001 0.000 0.314 19 V C -0.315 175.685 176.094 -0.157 0.000 1.099 19 V CA 0.143 62.368 62.300 -0.124 0.000 0.989 19 V CB 2.502 34.255 31.823 -0.116 0.000 1.040 19 V HN 1.244 nan 8.190 nan 0.000 0.434 20 T N 2.942 117.417 114.554 -0.132 0.000 2.861 20 T HA 0.731 5.080 4.350 -0.001 0.000 0.287 20 T C -0.930 173.692 174.700 -0.129 0.000 1.003 20 T CA -0.475 61.535 62.100 -0.149 0.000 0.977 20 T CB 1.291 70.097 68.868 -0.103 0.000 0.996 20 T HN 0.420 nan 8.240 nan 0.000 0.448 21 I N 3.449 123.909 120.570 -0.183 0.000 2.378 21 I HA 0.430 4.600 4.170 -0.001 0.000 0.291 21 I C 0.593 176.723 176.117 0.022 0.000 0.992 21 I CA -0.713 60.531 61.300 -0.092 0.000 1.154 21 I CB 2.006 39.919 38.000 -0.145 0.000 1.315 21 I HN 0.911 nan 8.210 nan 0.000 0.448 22 S N 4.610 120.386 115.700 0.127 0.000 2.617 22 S HA 0.588 5.057 4.470 -0.001 0.000 0.283 22 S C -0.600 174.178 174.600 0.296 0.000 1.189 22 S CA -0.723 57.592 58.200 0.192 0.000 1.036 22 S CB 1.887 65.152 63.200 0.107 0.000 1.014 22 S HN 0.732 nan 8.310 nan 0.000 0.522 23 c N 2.707 121.477 118.600 0.284 0.000 2.478 23 c HA 0.735 5.305 4.570 -0.001 0.000 0.334 23 c C -0.078 174.069 174.090 0.094 0.000 1.106 23 c CA -0.353 56.083 56.329 0.179 0.000 1.363 23 c CB -0.005 42.557 42.510 0.086 0.000 1.941 23 c HN 0.978 nan 8.230 nan 0.000 0.436 24 S N 4.017 119.758 115.700 0.068 0.000 2.442 24 S HA 0.831 5.300 4.470 -0.001 0.000 0.297 24 S C 0.451 175.063 174.600 0.019 0.000 1.131 24 S CA 0.472 58.697 58.200 0.043 0.000 1.092 24 S CB 1.065 64.291 63.200 0.043 0.000 0.998 24 S HN 1.152 nan 8.310 nan 0.000 0.478 25 G N 2.321 111.124 108.800 0.005 0.000 3.377 25 G HA2 0.570 4.529 3.960 -0.001 0.000 0.182 25 G HA3 0.570 4.529 3.960 -0.001 0.000 0.182 25 G C 0.447 175.341 174.900 -0.011 0.000 1.166 25 G CA 0.336 45.429 45.100 -0.012 0.000 0.771 25 G HN 1.239 nan 8.290 nan 0.000 0.701 26 S N -1.393 114.294 115.700 -0.021 0.000 4.074 26 S HA 0.095 4.564 4.470 -0.001 0.000 0.220 26 S C 1.315 175.901 174.600 -0.022 0.000 1.164 26 S CA 1.617 59.807 58.200 -0.017 0.000 1.020 26 S CB -0.413 62.777 63.200 -0.016 0.000 1.299 26 S HN 1.549 nan 8.310 nan 0.000 0.509 27 N N 3.042 121.705 118.700 -0.061 0.000 3.070 27 N HA -0.343 4.397 4.740 -0.001 0.000 0.180 27 N C 0.928 176.405 175.510 -0.054 0.000 0.295 27 N CA 2.331 55.332 53.050 -0.081 0.000 1.944 27 N CB -2.068 36.339 38.487 -0.132 0.000 1.313 27 N HN 0.545 nan 8.380 nan 0.000 0.398 28 I N 0.857 121.393 120.570 -0.056 0.000 2.361 28 I HA -0.102 4.067 4.170 -0.001 0.000 0.251 28 I C 2.751 178.840 176.117 -0.048 0.000 1.133 28 I CA 1.544 62.815 61.300 -0.049 0.000 1.413 28 I CB -1.084 36.892 38.000 -0.039 0.000 1.073 28 I HN 0.653 nan 8.210 nan 0.000 0.424 29 G N 1.103 109.880 108.800 -0.039 0.000 2.505 29 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.220 29 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.220 29 G C 1.185 176.052 174.900 -0.055 0.000 1.145 29 G CA 1.050 46.128 45.100 -0.038 0.000 0.761 29 G HN 0.377 nan 8.290 nan 0.000 0.571 30 N N 0.835 119.503 118.700 -0.053 0.000 2.365 30 N HA 0.175 4.914 4.740 -0.001 0.000 0.257 30 N C -1.103 174.354 175.510 -0.089 0.000 1.287 30 N CA -0.013 52.996 53.050 -0.068 0.000 0.882 30 N CB 1.169 39.639 38.487 -0.028 0.000 1.250 30 N HN 0.346 nan 8.380 nan 0.000 0.507 31 D N -0.330 120.001 120.400 -0.116 0.000 2.570 31 D HA 0.228 4.868 4.640 -0.001 0.000 0.244 31 D C -0.656 175.527 176.300 -0.194 0.000 1.178 31 D CA -0.347 53.590 54.000 -0.106 0.000 0.881 31 D CB 1.426 42.274 40.800 0.080 0.000 1.453 31 D HN -0.100 nan 8.370 nan 0.000 0.447 32 Y N 0.083 120.395 120.300 0.020 0.000 2.301 32 Y HA 0.339 4.888 4.550 -0.001 0.000 0.328 32 Y C 0.598 176.494 175.900 -0.007 0.000 1.242 32 Y CA -0.297 57.808 58.100 0.009 0.000 1.323 32 Y CB 0.971 39.439 38.460 0.013 0.000 1.266 32 Y HN -0.060 nan 8.280 nan 0.000 0.527 33 V N 2.146 122.142 119.914 0.137 0.000 2.555 33 V HA 0.471 4.590 4.120 -0.001 0.000 0.302 33 V C -0.365 175.717 176.094 -0.020 0.000 1.038 33 V CA -0.683 61.608 62.300 -0.015 0.000 0.887 33 V CB 1.794 33.574 31.823 -0.072 0.000 0.991 33 V HN 0.801 nan 8.190 nan 0.000 0.434 34 S N 2.446 118.067 115.700 -0.131 0.000 2.607 34 S HA 0.727 5.196 4.470 -0.001 0.000 0.303 34 S C -1.547 172.860 174.600 -0.322 0.000 1.086 34 S CA -0.523 57.607 58.200 -0.116 0.000 0.995 34 S CB 1.545 64.709 63.200 -0.060 0.000 1.084 34 S HN 0.625 nan 8.310 nan 0.000 0.507 35 W N 1.089 122.284 121.300 -0.175 0.000 2.819 35 W HA 0.619 5.279 4.660 -0.001 0.000 0.337 35 W C -1.433 174.934 176.519 -0.253 0.000 1.077 35 W CA -0.498 56.819 57.345 -0.047 0.000 1.226 35 W CB 1.045 30.526 29.460 0.036 0.000 1.419 35 W HN 0.534 nan 8.180 nan 0.000 0.502 36 Y N 1.369 121.962 120.300 0.488 0.000 2.425 36 Y HA 0.326 4.876 4.550 -0.001 0.000 0.344 36 Y C -0.006 176.057 175.900 0.272 0.000 0.969 36 Y CA -1.249 57.051 58.100 0.334 0.000 1.052 36 Y CB 2.173 40.834 38.460 0.335 0.000 1.215 36 Y HN 0.296 nan 8.280 nan 0.000 0.451 37 Q N 2.952 122.878 119.800 0.210 0.000 2.241 37 Q HA 0.399 4.738 4.340 -0.001 0.000 0.254 37 Q C -1.316 174.657 176.000 -0.045 0.000 0.917 37 Q CA -0.769 54.970 55.803 -0.106 0.000 0.919 37 Q CB 1.500 30.145 28.738 -0.155 0.000 1.237 37 Q HN 0.779 nan 8.270 nan 0.000 0.434 38 Q N 4.699 124.411 119.800 -0.148 0.000 2.303 38 Q HA 0.369 4.708 4.340 -0.001 0.000 0.267 38 Q C -1.276 174.679 176.000 -0.076 0.000 1.011 38 Q CA -0.486 55.298 55.803 -0.031 0.000 0.740 38 Q CB 1.105 29.908 28.738 0.109 0.000 1.250 38 Q HN 0.697 nan 8.270 nan 0.000 0.458 39 L N 3.541 124.737 121.223 -0.044 0.000 2.466 39 L HA 0.494 4.834 4.340 -0.001 0.000 0.257 39 L C -1.954 174.912 176.870 -0.005 0.000 1.189 39 L CA -2.093 52.733 54.840 -0.024 0.000 0.813 39 L CB -0.119 41.937 42.059 -0.005 0.000 1.118 39 L HN 0.502 nan 8.230 nan 0.000 0.471 40 P HA 0.056 nan 4.420 nan 0.000 0.268 40 P C 0.600 177.903 177.300 0.005 0.000 1.205 40 P CA 0.498 63.602 63.100 0.007 0.000 0.771 40 P CB 0.579 32.285 31.700 0.010 0.000 0.858 41 G N 1.389 110.191 108.800 0.003 0.000 2.187 41 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.261 41 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.261 41 G C 0.239 175.138 174.900 -0.002 0.000 1.000 41 G CA 0.689 45.789 45.100 -0.000 0.000 0.718 41 G HN 0.852 nan 8.290 nan 0.000 0.519 42 T N -3.368 111.184 114.554 -0.002 0.000 2.865 42 T HA 0.859 5.208 4.350 -0.001 0.000 0.294 42 T C 0.104 174.800 174.700 -0.007 0.000 1.119 42 T CA 0.130 62.229 62.100 -0.003 0.000 1.007 42 T CB 1.968 70.838 68.868 0.003 0.000 1.225 42 T HN 1.668 nan 8.240 nan 0.000 0.515 43 A N 1.611 124.427 122.820 -0.007 0.000 2.371 43 A HA 0.666 4.985 4.320 -0.001 0.000 0.257 43 A C -2.378 175.210 177.584 0.006 0.000 1.089 43 A CA -1.436 50.591 52.037 -0.017 0.000 0.794 43 A CB -1.001 17.991 19.000 -0.013 0.000 1.029 43 A HN 0.711 nan 8.150 nan 0.000 0.488 44 P HA 0.067 nan 4.420 nan 0.000 0.264 44 P C -0.549 176.838 177.300 0.146 0.000 1.179 44 P CA 0.377 63.518 63.100 0.068 0.000 0.763 44 P CB 0.345 32.013 31.700 -0.053 0.000 0.806 45 K N 2.967 123.495 120.400 0.213 0.000 2.397 45 K HA 0.385 4.704 4.320 -0.001 0.000 0.253 45 K C -1.016 175.722 176.600 0.229 0.000 0.932 45 K CA -1.068 55.327 56.287 0.179 0.000 0.795 45 K CB 1.052 33.593 32.500 0.069 0.000 1.159 45 K HN 0.254 nan 8.250 nan 0.000 0.424 46 L N 5.773 127.101 121.223 0.175 0.000 2.410 46 L HA 0.138 4.477 4.340 -0.001 0.000 0.273 46 L C 0.048 176.877 176.870 -0.067 0.000 1.144 46 L CA 0.530 55.339 54.840 -0.051 0.000 0.863 46 L CB 0.422 42.459 42.059 -0.037 0.000 1.140 46 L HN 0.867 nan 8.230 nan 0.000 0.463 47 L N 4.859 126.021 121.223 -0.102 0.000 2.433 47 L HA 0.334 4.673 4.340 -0.001 0.000 0.200 47 L C -0.069 176.806 176.870 0.009 0.000 1.059 47 L CA 0.141 54.920 54.840 -0.103 0.000 0.835 47 L CB 0.255 42.228 42.059 -0.143 0.000 1.076 47 L HN 0.483 nan 8.230 nan 0.000 0.481 48 I N -0.801 119.820 120.570 0.085 0.000 2.582 48 I HA 0.284 4.454 4.170 -0.001 0.000 0.292 48 I C -1.075 175.154 176.117 0.188 0.000 1.066 48 I CA -0.595 60.797 61.300 0.154 0.000 1.053 48 I CB 2.104 40.254 38.000 0.250 0.000 1.241 48 I HN -0.049 nan 8.210 nan 0.000 0.421 49 Y N 1.753 122.056 120.300 0.006 0.000 2.605 49 Y HA 0.662 5.211 4.550 -0.001 0.000 0.343 49 Y C -0.375 175.529 175.900 0.007 0.000 1.036 49 Y CA -2.040 56.052 58.100 -0.015 0.000 1.065 49 Y CB 0.825 39.251 38.460 -0.057 0.000 1.288 49 Y HN 0.553 nan 8.280 nan 0.000 0.481 50 D N 2.071 122.483 120.400 0.021 0.000 2.689 50 D HA -0.239 4.401 4.640 -0.001 0.000 0.237 50 D C 0.147 176.497 176.300 0.082 0.000 1.148 50 D CA 1.526 55.486 54.000 -0.067 0.000 0.656 50 D CB -1.065 39.530 40.800 -0.343 0.000 1.050 50 D HN 0.794 nan 8.370 nan 0.000 0.426 51 N N -1.313 117.482 118.700 0.159 0.000 2.319 51 N HA -0.287 4.452 4.740 -0.001 0.000 0.215 51 N C 0.698 176.287 175.510 0.132 0.000 1.091 51 N CA 2.317 55.468 53.050 0.169 0.000 2.762 51 N CB -1.215 37.374 38.487 0.170 0.000 0.823 51 N HN 0.610 nan 8.380 nan 0.000 0.453 52 N N -0.662 118.051 118.700 0.021 0.000 1.997 52 N HA 0.119 4.858 4.740 -0.001 0.000 0.225 52 N C -0.732 174.713 175.510 -0.108 0.000 1.383 52 N CA -0.058 52.985 53.050 -0.012 0.000 0.770 52 N CB 0.351 38.840 38.487 0.004 0.000 1.178 52 N HN 0.172 nan 8.380 nan 0.000 0.515 53 K N 0.758 120.985 120.400 -0.288 0.000 2.144 53 K HA 0.401 4.720 4.320 -0.001 0.000 0.270 53 K C -0.281 176.137 176.600 -0.302 0.000 1.005 53 K CA -0.420 55.611 56.287 -0.427 0.000 0.932 53 K CB 1.596 33.554 32.500 -0.903 0.000 1.021 53 K HN 0.022 nan 8.250 nan 0.000 0.462 54 R N 2.498 122.945 120.500 -0.088 0.000 2.387 54 R HA 0.296 4.635 4.340 -0.001 0.000 0.314 54 R C -2.347 174.072 176.300 0.198 0.000 0.958 54 R CA -1.964 54.178 56.100 0.071 0.000 0.846 54 R CB 1.211 31.547 30.300 0.060 0.000 1.147 54 R HN 0.440 nan 8.270 nan 0.000 0.447 55 P HA 0.013 nan 4.420 nan 0.000 0.272 55 P C -0.669 176.692 177.300 0.101 0.000 1.240 55 P CA -0.358 62.855 63.100 0.188 0.000 0.791 55 P CB 0.549 32.300 31.700 0.085 0.000 0.978 56 S N -0.123 115.621 115.700 0.072 0.000 2.549 56 S HA 0.389 4.859 4.470 -0.001 0.000 0.286 56 S C 1.335 175.960 174.600 0.041 0.000 1.314 56 S CA 0.305 58.535 58.200 0.051 0.000 1.062 56 S CB -0.148 63.075 63.200 0.037 0.000 0.865 56 S HN 0.989 nan 8.310 nan 0.000 0.498 57 G N 1.410 110.236 108.800 0.044 0.000 2.259 57 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.217 57 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.217 57 G C -0.068 174.863 174.900 0.052 0.000 1.001 57 G CA -0.255 44.870 45.100 0.041 0.000 0.627 57 G HN 0.625 nan 8.290 nan 0.000 0.501 58 I N 2.557 123.161 120.570 0.057 0.000 2.353 58 I HA 0.480 4.649 4.170 -0.001 0.000 0.293 58 I C -2.131 174.065 176.117 0.131 0.000 0.992 58 I CA -2.657 58.687 61.300 0.073 0.000 1.268 58 I CB 0.890 38.905 38.000 0.025 0.000 1.387 58 I HN -0.073 nan 8.210 nan 0.000 0.478 59 P HA 0.296 nan 4.420 nan 0.000 0.285 59 P C -0.061 177.340 177.300 0.168 0.000 1.280 59 P CA -0.458 62.740 63.100 0.163 0.000 0.862 59 P CB 0.750 32.536 31.700 0.144 0.000 1.153 60 D N -0.137 120.311 120.400 0.080 0.000 2.403 60 D HA -0.152 4.487 4.640 -0.001 0.000 0.227 60 D C 1.473 177.771 176.300 -0.004 0.000 0.995 60 D CA 0.716 54.741 54.000 0.043 0.000 0.928 60 D CB -0.386 40.424 40.800 0.016 0.000 0.887 60 D HN 0.207 nan 8.370 nan 0.000 0.529 61 R N -1.034 119.442 120.500 -0.041 0.000 2.115 61 R HA 0.059 4.398 4.340 -0.001 0.000 0.230 61 R C -0.022 176.087 176.300 -0.318 0.000 1.111 61 R CA 0.532 56.507 56.100 -0.208 0.000 0.976 61 R CB -0.032 30.073 30.300 -0.325 0.000 0.870 61 R HN 0.125 nan 8.270 nan 0.000 0.445 62 F N -0.001 119.917 119.950 -0.054 0.000 2.404 62 F HA 0.299 4.825 4.527 -0.001 0.000 0.339 62 F C 0.380 176.127 175.800 -0.089 0.000 1.105 62 F CA -0.363 57.585 58.000 -0.087 0.000 1.087 62 F CB 1.814 40.782 39.000 -0.054 0.000 1.143 62 F HN -0.044 nan 8.300 nan 0.000 0.491 63 S N 1.102 116.830 115.700 0.047 0.000 2.656 63 S HA 0.955 5.425 4.470 -0.001 0.000 0.273 63 S C -0.796 173.756 174.600 -0.079 0.000 1.168 63 S CA -0.725 57.474 58.200 -0.002 0.000 0.817 63 S CB 1.733 64.919 63.200 -0.022 0.000 1.146 63 S HN 0.971 nan 8.310 nan 0.000 0.475 64 G N -0.438 108.339 108.800 -0.040 0.000 2.619 64 G HA2 0.711 4.670 3.960 -0.001 0.000 0.296 64 G HA3 0.711 4.670 3.960 -0.001 0.000 0.296 64 G C -1.386 173.541 174.900 0.044 0.000 1.334 64 G CA -0.611 44.471 45.100 -0.029 0.000 0.934 64 G HN 0.955 nan 8.290 nan 0.000 0.476 65 S N -0.871 114.883 115.700 0.089 0.000 2.588 65 S HA 0.764 5.233 4.470 -0.001 0.000 0.275 65 S C -1.211 173.473 174.600 0.141 0.000 1.130 65 S CA -0.776 57.477 58.200 0.088 0.000 0.855 65 S CB 1.944 65.168 63.200 0.040 0.000 1.116 65 S HN 0.743 nan 8.310 nan 0.000 0.472 66 K N 1.278 121.738 120.400 0.099 0.000 2.482 66 K HA 0.592 4.912 4.320 -0.001 0.000 0.251 66 K C -1.847 174.780 176.600 0.045 0.000 0.936 66 K CA -0.410 55.928 56.287 0.085 0.000 0.791 66 K CB 1.748 34.291 32.500 0.072 0.000 1.213 66 K HN 0.489 nan 8.250 nan 0.000 0.428 67 S N 2.959 118.682 115.700 0.038 0.000 2.776 67 S HA 0.558 5.027 4.470 -0.001 0.000 0.284 67 S C 0.264 174.872 174.600 0.013 0.000 1.160 67 S CA 0.539 58.751 58.200 0.020 0.000 1.051 67 S CB 0.725 63.939 63.200 0.023 0.000 1.037 67 S HN 1.108 nan 8.310 nan 0.000 0.485 68 G N 4.101 112.900 108.800 -0.000 0.000 2.602 68 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.310 68 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.310 68 G C 0.804 175.700 174.900 -0.007 0.000 1.183 68 G CA 0.752 45.849 45.100 -0.005 0.000 0.979 68 G HN 0.975 nan 8.290 nan 0.000 0.545 69 T N 1.347 115.901 114.554 -0.000 0.000 3.163 69 T HA 0.571 4.920 4.350 -0.001 0.000 0.252 69 T C 0.305 175.011 174.700 0.010 0.000 1.056 69 T CA 1.244 63.343 62.100 -0.001 0.000 0.947 69 T CB -0.282 68.585 68.868 -0.002 0.000 1.016 69 T HN 0.544 nan 8.240 nan 0.000 0.554 70 S N 0.538 116.253 115.700 0.025 0.000 2.569 70 S HA 0.844 5.314 4.470 -0.001 0.000 0.280 70 S C -0.922 173.726 174.600 0.080 0.000 1.111 70 S CA -0.707 57.523 58.200 0.051 0.000 0.887 70 S CB 1.962 65.194 63.200 0.054 0.000 1.095 70 S HN 0.374 nan 8.310 nan 0.000 0.476 71 A N 1.454 124.356 122.820 0.138 0.000 2.469 71 A HA 0.928 5.248 4.320 -0.001 0.000 0.299 71 A C -0.928 176.879 177.584 0.371 0.000 1.098 71 A CA -0.689 51.491 52.037 0.238 0.000 0.737 71 A CB 1.747 20.891 19.000 0.241 0.000 1.312 71 A HN 0.603 nan 8.150 nan 0.000 0.414 72 T N 1.048 115.820 114.554 0.363 0.000 2.952 72 T HA 0.510 4.860 4.350 -0.001 0.000 0.305 72 T C -1.329 173.292 174.700 -0.131 0.000 1.064 72 T CA -0.286 61.911 62.100 0.163 0.000 1.008 72 T CB 1.283 70.174 68.868 0.038 0.000 1.078 72 T HN 0.781 nan 8.240 nan 0.000 0.459 73 L N 2.725 123.558 121.223 -0.651 0.000 2.307 73 L HA 0.858 5.197 4.340 -0.001 0.000 0.284 73 L C 0.121 176.697 176.870 -0.490 0.000 1.023 73 L CA 0.087 54.349 54.840 -0.962 0.000 0.810 73 L CB 1.038 42.023 42.059 -1.791 0.000 1.231 73 L HN 0.789 nan 8.230 nan 0.000 0.423 74 G N 5.861 114.461 108.800 -0.334 0.000 2.461 74 G HA2 0.667 4.626 3.960 -0.001 0.000 0.323 74 G HA3 0.667 4.626 3.960 -0.001 0.000 0.323 74 G C -1.177 173.573 174.900 -0.249 0.000 1.229 74 G CA -0.468 44.487 45.100 -0.242 0.000 0.941 74 G HN 0.599 nan 8.290 nan 0.000 0.477 75 I N 2.474 122.874 120.570 -0.284 0.000 2.476 75 I HA 0.274 4.444 4.170 -0.001 0.000 0.281 75 I C 0.631 176.562 176.117 -0.310 0.000 1.040 75 I CA -0.721 60.342 61.300 -0.395 0.000 1.094 75 I CB 1.982 39.724 38.000 -0.429 0.000 1.219 75 I HN 0.622 nan 8.210 nan 0.000 0.450 76 T N 1.028 115.402 114.554 -0.300 0.000 2.888 76 T HA 0.512 4.862 4.350 -0.001 0.000 0.283 76 T C 1.182 175.756 174.700 -0.210 0.000 1.013 76 T CA 0.003 61.979 62.100 -0.206 0.000 0.938 76 T CB 1.339 70.115 68.868 -0.154 0.000 1.298 76 T HN 0.931 nan 8.240 nan 0.000 0.580 77 G N 0.229 108.943 108.800 -0.145 0.000 2.422 77 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.301 77 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.301 77 G C -0.010 174.816 174.900 -0.124 0.000 0.981 77 G CA 0.349 45.377 45.100 -0.120 0.000 0.994 77 G HN 0.988 nan 8.290 nan 0.000 0.514 78 L N -0.424 120.726 121.223 -0.122 0.000 2.559 78 L HA 0.316 4.655 4.340 -0.001 0.000 0.282 78 L C 0.654 177.485 176.870 -0.065 0.000 1.232 78 L CA 0.857 55.630 54.840 -0.112 0.000 0.885 78 L CB 0.485 42.489 42.059 -0.091 0.000 1.131 78 L HN 0.543 nan 8.230 nan 0.000 0.498 79 Q N 2.220 121.994 119.800 -0.043 0.000 2.378 79 Q HA 0.349 4.688 4.340 -0.001 0.000 0.276 79 Q C 0.897 176.912 176.000 0.023 0.000 1.083 79 Q CA -0.488 55.312 55.803 -0.005 0.000 0.856 79 Q CB 1.564 30.306 28.738 0.007 0.000 1.383 79 Q HN 0.696 nan 8.270 nan 0.000 0.458 80 T N 0.042 114.612 114.554 0.028 0.000 2.746 80 T HA -0.135 4.214 4.350 -0.001 0.000 0.267 80 T C 1.573 176.307 174.700 0.056 0.000 1.039 80 T CA 1.568 63.690 62.100 0.037 0.000 1.142 80 T CB -0.520 68.365 68.868 0.029 0.000 0.866 80 T HN 0.866 nan 8.240 nan 0.000 0.444 81 G N 1.519 110.356 108.800 0.062 0.000 2.498 81 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.219 81 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.219 81 G C 1.023 175.997 174.900 0.124 0.000 1.119 81 G CA 0.595 45.743 45.100 0.081 0.000 0.766 81 G HN 0.413 nan 8.290 nan 0.000 0.552 82 D N 0.191 120.682 120.400 0.151 0.000 2.363 82 D HA 0.001 4.640 4.640 -0.001 0.000 0.220 82 D C 1.029 177.484 176.300 0.257 0.000 0.994 82 D CA 0.140 54.294 54.000 0.256 0.000 0.890 82 D CB 0.048 40.975 40.800 0.212 0.000 0.906 82 D HN 0.518 nan 8.370 nan 0.000 0.530 83 E N 0.729 121.021 120.200 0.153 0.000 2.406 83 E HA 0.276 4.626 4.350 -0.001 0.000 0.258 83 E C -0.569 176.092 176.600 0.102 0.000 1.043 83 E CA -0.205 56.274 56.400 0.131 0.000 0.929 83 E CB 0.256 30.004 29.700 0.080 0.000 0.969 83 E HN 0.131 nan 8.360 nan 0.000 0.462 84 A N 4.569 127.453 122.820 0.106 0.000 2.452 84 A HA 0.289 4.609 4.320 -0.001 0.000 0.294 84 A C -1.464 176.041 177.584 -0.132 0.000 1.010 84 A CA -0.968 51.027 52.037 -0.070 0.000 0.613 84 A CB 0.870 19.721 19.000 -0.248 0.000 1.363 84 A HN 0.646 nan 8.150 nan 0.000 0.463 85 N N 0.030 118.570 118.700 -0.267 0.000 2.473 85 N HA 0.595 5.335 4.740 -0.001 0.000 0.291 85 N C -1.756 173.412 175.510 -0.571 0.000 1.083 85 N CA 0.374 53.242 53.050 -0.304 0.000 0.951 85 N CB 1.039 39.388 38.487 -0.229 0.000 1.164 85 N HN 0.514 nan 8.380 nan 0.000 0.480 86 Y N 1.247 121.386 120.300 -0.267 0.000 2.361 86 Y HA 0.360 4.909 4.550 -0.001 0.000 0.337 86 Y C -0.830 174.986 175.900 -0.140 0.000 0.965 86 Y CA -0.765 57.307 58.100 -0.047 0.000 1.091 86 Y CB 1.188 39.706 38.460 0.098 0.000 1.182 86 Y HN 0.388 nan 8.280 nan 0.000 0.450 87 Y N 1.892 122.493 120.300 0.501 0.000 2.376 87 Y HA 0.525 5.074 4.550 -0.001 0.000 0.340 87 Y C 0.206 176.320 175.900 0.356 0.000 0.965 87 Y CA -1.558 56.781 58.100 0.398 0.000 1.078 87 Y CB 1.238 39.887 38.460 0.315 0.000 1.193 87 Y HN 0.747 nan 8.280 nan 0.000 0.452 88 c N 0.841 119.482 118.600 0.068 0.000 2.443 88 c HA 0.995 5.565 4.570 -0.001 0.000 0.369 88 c C 0.211 174.221 174.090 -0.132 0.000 1.241 88 c CA -0.631 55.346 56.329 -0.587 0.000 2.413 88 c CB 0.192 42.010 42.510 -1.154 0.000 2.451 88 c HN 1.029 nan 8.230 nan 0.000 0.595 89 A N 1.302 123.971 122.820 -0.252 0.000 2.549 89 A HA 0.884 5.203 4.320 -0.001 0.000 0.297 89 A C -0.460 176.981 177.584 -0.240 0.000 1.061 89 A CA -0.021 51.834 52.037 -0.304 0.000 0.690 89 A CB 1.718 20.455 19.000 -0.439 0.000 1.287 89 A HN 1.476 nan 8.150 nan 0.000 0.402 90 T N 0.291 114.705 114.554 -0.233 0.000 2.665 90 T HA 0.574 4.923 4.350 -0.001 0.000 0.303 90 T C -1.944 172.726 174.700 -0.049 0.000 1.334 90 T CA -0.351 61.693 62.100 -0.092 0.000 1.011 90 T CB 1.000 69.818 68.868 -0.083 0.000 1.573 90 T HN 0.945 nan 8.240 nan 0.000 0.492 91 W N 2.661 123.860 121.300 -0.168 0.000 2.391 91 W HA 0.457 5.116 4.660 -0.000 0.000 0.311 91 W C -1.140 175.269 176.519 -0.182 0.000 1.087 91 W CA -0.344 56.902 57.345 -0.165 0.000 1.209 91 W CB 1.201 30.615 29.460 -0.076 0.000 1.273 91 W HN 0.575 nan 8.180 nan 0.000 0.482 92 D N 5.223 125.195 120.400 -0.712 0.000 2.412 92 D HA 0.206 4.846 4.640 -0.001 0.000 0.224 92 D C 1.161 177.108 176.300 -0.588 0.000 1.093 92 D CA -0.186 53.484 54.000 -0.550 0.000 0.850 92 D CB 0.990 41.459 40.800 -0.551 0.000 1.046 92 D HN 0.456 nan 8.370 nan 0.000 0.507 93 R N 2.137 122.457 120.500 -0.300 0.000 2.285 93 R HA -0.053 4.286 4.340 -0.001 0.000 0.213 93 R C 2.081 178.340 176.300 -0.068 0.000 1.068 93 R CA 0.814 56.841 56.100 -0.120 0.000 1.004 93 R CB -0.038 30.301 30.300 0.065 0.000 0.873 93 R HN 0.272 nan 8.270 nan 0.000 0.467 94 R N 1.474 121.930 120.500 -0.072 0.000 2.276 94 R HA -0.017 4.322 4.340 -0.001 0.000 0.203 94 R C 0.383 176.681 176.300 -0.003 0.000 1.017 94 R CA 1.205 57.292 56.100 -0.021 0.000 1.010 94 R CB -1.215 29.075 30.300 -0.017 0.000 0.900 94 R HN 0.573 nan 8.270 nan 0.000 0.469 95 Y N -6.026 113.612 120.300 -1.104 0.000 2.511 95 Y HA -0.182 4.367 4.550 -0.001 0.000 0.091 95 Y C -0.698 174.748 175.900 -0.757 0.000 1.707 95 Y CA -1.210 56.404 58.100 -0.810 0.000 1.417 95 Y CB -1.038 37.220 38.460 -0.337 0.000 2.062 95 Y HN 0.006 nan 8.280 nan 0.000 0.255 96 V N 3.306 123.020 119.914 -0.332 0.000 2.488 96 V HA 0.484 4.604 4.120 -0.001 0.000 0.277 96 V C 0.148 175.965 176.094 -0.461 0.000 1.046 96 V CA 0.054 62.207 62.300 -0.245 0.000 0.986 96 V CB 0.969 32.781 31.823 -0.019 0.000 0.989 96 V HN 0.786 nan 8.190 nan 0.000 0.475 97 V N 6.783 126.363 119.914 -0.556 0.000 2.628 97 V HA 0.654 4.774 4.120 -0.001 0.000 0.306 97 V C -0.916 174.973 176.094 -0.341 0.000 1.045 97 V CA -0.502 61.547 62.300 -0.418 0.000 0.905 97 V CB 1.823 33.359 31.823 -0.478 0.000 0.997 97 V HN 0.648 nan 8.190 nan 0.000 0.436 98 F N 3.449 123.345 119.950 -0.091 0.000 2.470 98 F HA 0.751 5.278 4.527 -0.001 0.000 0.329 98 F C 1.107 176.903 175.800 -0.006 0.000 1.072 98 F CA 0.055 58.026 58.000 -0.048 0.000 0.989 98 F CB 1.717 40.670 39.000 -0.077 0.000 1.193 98 F HN 0.685 nan 8.300 nan 0.000 0.481 99 G N 0.291 109.229 108.800 0.230 0.000 2.636 99 G HA2 0.338 4.297 3.960 -0.001 0.000 0.246 99 G HA3 0.338 4.297 3.960 -0.001 0.000 0.246 99 G C 0.981 176.060 174.900 0.298 0.000 1.216 99 G CA -0.181 45.041 45.100 0.202 0.000 0.854 99 G HN 0.953 nan 8.290 nan 0.000 0.572 100 G N -0.963 107.972 108.800 0.224 0.000 2.598 100 G HA2 0.467 4.426 3.960 -0.001 0.000 0.215 100 G HA3 0.467 4.426 3.960 -0.001 0.000 0.215 100 G C 0.955 176.033 174.900 0.296 0.000 1.131 100 G CA 0.918 46.151 45.100 0.222 0.000 0.785 100 G HN 1.983 nan 8.290 nan 0.000 0.539 101 G N -1.859 107.102 108.800 0.270 0.000 2.770 101 G HA2 0.220 4.180 3.960 -0.001 0.000 0.686 101 G HA3 0.220 4.180 3.960 -0.001 0.000 0.686 101 G C -0.654 174.239 174.900 -0.011 0.000 1.180 101 G CA -0.420 44.673 45.100 -0.011 0.000 0.767 101 G HN 0.569 nan 8.290 nan 0.000 0.646 102 T N 1.850 116.372 114.554 -0.054 0.000 2.812 102 T HA 0.574 4.923 4.350 -0.001 0.000 0.282 102 T C -0.019 174.711 174.700 0.050 0.000 0.990 102 T CA -0.629 61.499 62.100 0.047 0.000 0.960 102 T CB 1.792 70.727 68.868 0.112 0.000 0.948 102 T HN 0.719 nan 8.240 nan 0.000 0.438 103 K N 3.547 123.977 120.400 0.049 0.000 2.262 103 K HA 0.426 4.745 4.320 -0.001 0.000 0.282 103 K C -0.837 175.819 176.600 0.094 0.000 1.066 103 K CA -0.870 55.455 56.287 0.063 0.000 0.901 103 K CB 0.164 32.687 32.500 0.038 0.000 1.089 103 K HN 0.616 nan 8.250 nan 0.000 0.476 104 L N 5.368 126.685 121.223 0.157 0.000 2.264 104 L HA 0.437 4.777 4.340 -0.001 0.000 0.289 104 L C -0.078 176.854 176.870 0.103 0.000 1.044 104 L CA -0.044 54.877 54.840 0.136 0.000 0.807 104 L CB 0.852 43.045 42.059 0.223 0.000 1.192 104 L HN 0.992 nan 8.230 nan 0.000 0.425 105 T N 2.602 117.192 114.554 0.061 0.000 2.797 105 T HA 0.731 5.080 4.350 -0.001 0.000 0.267 105 T C -0.126 174.596 174.700 0.038 0.000 0.986 105 T CA -0.824 61.305 62.100 0.048 0.000 0.999 105 T CB 1.397 70.285 68.868 0.034 0.000 1.508 105 T HN 0.523 nan 8.240 nan 0.000 0.595 124 E N 2.037 122.245 120.200 0.013 0.000 2.150 124 E HA -0.117 4.233 4.350 -0.001 0.000 0.193 124 E C 2.075 178.682 176.600 0.012 0.000 0.985 124 E CA 1.058 57.466 56.400 0.013 0.000 0.814 124 E CB -0.160 29.551 29.700 0.019 0.000 0.752 124 E HN 0.357 nan 8.360 nan 0.000 0.466 125 L N 0.812 122.042 121.223 0.012 0.000 2.079 125 L HA -0.265 4.075 4.340 -0.001 0.000 0.210 125 L C 3.219 180.094 176.870 0.008 0.000 1.081 125 L CA 2.058 56.904 54.840 0.010 0.000 0.752 125 L CB -0.938 41.126 42.059 0.010 0.000 0.896 125 L HN 0.395 nan 8.230 nan 0.000 0.433 126 Q N -0.059 119.745 119.800 0.007 0.000 2.170 126 Q HA -0.077 4.263 4.340 -0.001 0.000 0.203 126 Q C 2.048 178.051 176.000 0.005 0.000 0.976 126 Q CA 1.524 57.330 55.803 0.006 0.000 0.858 126 Q CB -0.923 27.818 28.738 0.005 0.000 0.907 126 Q HN 0.605 nan 8.270 nan 0.000 0.433 127 A N -0.185 122.638 122.820 0.005 0.000 2.291 127 A HA 0.419 4.738 4.320 -0.001 0.000 0.220 127 A C 1.314 178.900 177.584 0.004 0.000 1.262 127 A CA 1.238 53.277 52.037 0.004 0.000 0.867 127 A CB -1.690 17.312 19.000 0.004 0.000 0.888 127 A HN 1.845 nan 8.150 nan 0.000 0.487 128 N N -1.384 117.319 118.700 0.005 0.000 2.747 128 N HA -0.173 4.566 4.740 -0.001 0.000 0.249 128 N C 0.060 175.574 175.510 0.006 0.000 1.107 128 N CA 1.527 54.579 53.050 0.005 0.000 0.707 128 N CB -2.286 36.203 38.487 0.003 0.000 1.054 128 N HN 0.638 nan 8.380 nan 0.000 0.555 129 K N -1.809 118.595 120.400 0.007 0.000 2.400 129 K HA 1.037 5.356 4.320 -0.001 0.000 0.246 129 K C -0.214 176.394 176.600 0.014 0.000 0.995 129 K CA -0.052 56.240 56.287 0.010 0.000 0.840 129 K CB 2.104 34.609 32.500 0.008 0.000 1.293 129 K HN 1.917 nan 8.250 nan 0.000 0.445 130 A N 0.675 123.506 122.820 0.019 0.000 2.513 130 A HA 0.671 4.990 4.320 -0.001 0.000 0.296 130 A C -0.706 176.900 177.584 0.037 0.000 1.052 130 A CA -0.571 51.482 52.037 0.025 0.000 0.714 130 A CB 1.455 20.467 19.000 0.020 0.000 1.279 130 A HN 0.952 nan 8.150 nan 0.000 0.397 131 T N -0.984 113.601 114.554 0.053 0.000 2.890 131 T HA 0.693 5.042 4.350 -0.001 0.000 0.295 131 T C -0.063 174.691 174.700 0.092 0.000 0.993 131 T CA 0.028 62.180 62.100 0.086 0.000 0.979 131 T CB 0.330 69.268 68.868 0.116 0.000 0.967 131 T HN 2.043 nan 8.240 nan 0.000 0.441 132 L N 3.564 124.832 121.223 0.075 0.000 2.410 132 L HA 0.770 5.109 4.340 -0.001 0.000 0.273 132 L C 0.391 177.271 176.870 0.018 0.000 1.144 132 L CA -0.703 54.159 54.840 0.037 0.000 0.863 132 L CB -0.163 41.907 42.059 0.018 0.000 1.140 132 L HN 0.842 nan 8.230 nan 0.000 0.463 133 V N 3.380 123.265 119.914 -0.049 0.000 2.294 133 V HA 0.262 4.381 4.120 -0.001 0.000 0.272 133 V C 0.322 176.282 176.094 -0.224 0.000 1.027 133 V CA -0.740 61.437 62.300 -0.206 0.000 0.823 133 V CB 0.901 32.659 31.823 -0.109 0.000 1.030 133 V HN 1.021 nan 8.190 nan 0.000 0.457 134 c N 7.839 126.260 118.600 -0.299 0.000 2.176 134 c HA 0.634 5.203 4.570 -0.001 0.000 0.329 134 c C 0.036 173.996 174.090 -0.215 0.000 1.113 134 c CA -0.670 55.541 56.329 -0.197 0.000 1.562 134 c CB -1.183 41.244 42.510 -0.137 0.000 2.040 134 c HN 0.737 nan 8.230 nan 0.000 0.460 135 L N 6.820 127.953 121.223 -0.151 0.000 2.371 135 L HA 0.579 4.918 4.340 -0.001 0.000 0.272 135 L C 0.245 177.096 176.870 -0.031 0.000 1.124 135 L CA 0.563 55.348 54.840 -0.092 0.000 0.816 135 L CB 0.754 42.779 42.059 -0.058 0.000 1.129 135 L HN 0.488 nan 8.230 nan 0.000 0.448 136 I N 1.262 121.848 120.570 0.027 0.000 2.619 136 I HA 0.600 4.769 4.170 -0.001 0.000 0.292 136 I C -0.597 175.665 176.117 0.242 0.000 1.100 136 I CA -0.263 61.092 61.300 0.093 0.000 1.043 136 I CB 2.121 40.143 38.000 0.036 0.000 1.239 136 I HN 0.504 nan 8.210 nan 0.000 0.420 137 S N 2.588 118.463 115.700 0.293 0.000 2.565 137 S HA 0.332 4.801 4.470 -0.001 0.000 0.269 137 S C -1.225 173.532 174.600 0.262 0.000 1.153 137 S CA -0.643 57.704 58.200 0.245 0.000 0.835 137 S CB 1.992 65.255 63.200 0.106 0.000 1.122 137 S HN 0.785 nan 8.310 nan 0.000 0.462 138 D N 1.141 121.577 120.400 0.061 0.000 2.746 138 D HA -0.145 4.494 4.640 -0.001 0.000 0.241 138 D C -0.559 175.826 176.300 0.142 0.000 1.140 138 D CA 1.259 55.275 54.000 0.027 0.000 0.707 138 D CB -1.315 39.511 40.800 0.043 0.000 1.034 138 D HN 0.382 nan 8.370 nan 0.000 0.423 139 F N -1.424 118.571 119.950 0.075 0.000 2.639 139 F HA 0.847 5.373 4.527 -0.001 0.000 0.339 139 F C -0.271 175.647 175.800 0.197 0.000 1.071 139 F CA -1.240 56.820 58.000 0.100 0.000 0.994 139 F CB 1.337 40.373 39.000 0.060 0.000 1.341 139 F HN -0.043 nan 8.300 nan 0.000 0.498 159 V N 0.812 120.743 119.914 0.028 0.000 2.472 159 V HA 0.915 5.034 4.120 -0.001 0.000 0.290 159 V C 0.295 176.417 176.094 0.046 0.000 1.037 159 V CA 0.022 62.347 62.300 0.042 0.000 0.908 159 V CB 1.432 33.274 31.823 0.031 0.000 0.985 159 V HN 1.082 nan 8.190 nan 0.000 0.454 160 E N 1.782 122.028 120.200 0.076 0.000 2.283 160 E HA 0.709 5.058 4.350 -0.001 0.000 0.258 160 E C -0.205 176.474 176.600 0.132 0.000 0.893 160 E CA -0.073 56.372 56.400 0.075 0.000 0.798 160 E CB 1.459 31.181 29.700 0.037 0.000 1.242 160 E HN 1.076 nan 8.360 nan 0.000 0.414 161 T N 1.162 115.773 114.554 0.095 0.000 2.788 161 T HA 0.584 4.933 4.350 -0.001 0.000 0.296 161 T C 0.540 175.298 174.700 0.097 0.000 1.009 161 T CA -0.442 61.717 62.100 0.099 0.000 0.949 161 T CB 0.463 69.363 68.868 0.054 0.000 0.946 161 T HN 0.357 nan 8.240 nan 0.000 0.453 162 T N 3.947 118.581 114.554 0.135 0.000 2.908 162 T HA 0.327 4.676 4.350 -0.001 0.000 0.301 162 T C 1.335 176.092 174.700 0.095 0.000 1.019 162 T CA 0.540 62.711 62.100 0.118 0.000 1.152 162 T CB -0.128 68.832 68.868 0.152 0.000 0.966 162 T HN 0.880 nan 8.240 nan 0.000 0.540 163 T N 3.824 118.425 114.554 0.079 0.000 2.855 163 T HA 0.208 4.557 4.350 -0.001 0.000 0.314 163 T C -2.536 172.225 174.700 0.103 0.000 1.077 163 T CA -1.575 60.572 62.100 0.079 0.000 1.095 163 T CB -0.056 68.847 68.868 0.059 0.000 0.987 163 T HN 0.231 nan 8.240 nan 0.000 0.546 164 P HA 0.183 nan 4.420 nan 0.000 0.261 164 P C -0.146 177.190 177.300 0.060 0.000 1.203 164 P CA -0.096 63.086 63.100 0.136 0.000 0.767 164 P CB 0.182 31.978 31.700 0.161 0.000 0.785 165 S N 1.747 117.469 115.700 0.036 0.000 2.690 165 S HA 0.813 5.282 4.470 -0.001 0.000 0.291 165 S C -0.086 174.495 174.600 -0.032 0.000 1.138 165 S CA -0.880 57.326 58.200 0.009 0.000 1.013 165 S CB 0.939 64.150 63.200 0.018 0.000 1.053 165 S HN 0.346 nan 8.310 nan 0.000 0.539 166 K N 1.304 121.688 120.400 -0.027 0.000 2.265 166 K HA 0.473 4.792 4.320 -0.001 0.000 0.267 166 K C -0.119 176.463 176.600 -0.031 0.000 0.994 166 K CA -0.819 55.444 56.287 -0.040 0.000 0.860 166 K CB 0.102 32.593 32.500 -0.015 0.000 1.099 166 K HN 0.809 nan 8.250 nan 0.000 0.448 167 Q N 1.170 120.942 119.800 -0.047 0.000 2.454 167 Q HA 0.258 4.598 4.340 -0.001 0.000 0.247 167 Q C 0.885 176.873 176.000 -0.022 0.000 1.028 167 Q CA 0.046 55.830 55.803 -0.032 0.000 0.910 167 Q CB 0.807 29.519 28.738 -0.043 0.000 1.276 167 Q HN 0.901 nan 8.270 nan 0.000 0.489 171 N N -0.503 118.176 118.700 -0.035 0.000 2.693 171 N HA -0.196 4.544 4.740 -0.001 0.000 0.249 171 N C -0.150 175.355 175.510 -0.009 0.000 1.119 171 N CA 1.807 54.846 53.050 -0.019 0.000 0.717 171 N CB -1.463 37.010 38.487 -0.024 0.000 1.071 171 N HN 0.791 nan 8.380 nan 0.000 0.555 172 K N -1.274 119.105 120.400 -0.034 0.000 2.312 172 K HA 0.873 5.193 4.320 -0.001 0.000 0.236 172 K C -0.026 176.492 176.600 -0.137 0.000 1.079 172 K CA 0.065 56.334 56.287 -0.029 0.000 0.900 172 K CB 0.353 32.800 32.500 -0.087 0.000 1.297 172 K HN 0.402 nan 8.250 nan 0.000 0.498 173 Y N -1.071 119.004 120.300 -0.375 0.000 2.387 173 Y HA 0.740 5.290 4.550 -0.001 0.000 0.330 173 Y C 0.396 175.806 175.900 -0.818 0.000 1.133 173 Y CA -1.181 56.521 58.100 -0.664 0.000 1.152 173 Y CB 0.849 38.737 38.460 -0.954 0.000 1.215 173 Y HN 1.345 nan 8.280 nan 0.000 0.466 174 A N 1.085 123.692 122.820 -0.355 0.000 2.479 174 A HA 1.065 5.384 4.320 -0.001 0.000 0.296 174 A C -0.062 177.624 177.584 0.169 0.000 1.121 174 A CA -0.262 51.751 52.037 -0.040 0.000 0.743 174 A CB 1.192 20.185 19.000 -0.012 0.000 1.323 174 A HN 2.798 nan 8.150 nan 0.000 0.415 175 A N -0.352 122.608 122.820 0.234 0.000 2.511 175 A HA 0.913 5.233 4.320 -0.001 0.000 0.293 175 A C -0.564 177.089 177.584 0.115 0.000 1.098 175 A CA 0.188 52.343 52.037 0.197 0.000 0.643 175 A CB 0.418 19.578 19.000 0.266 0.000 1.302 175 A HN 2.501 nan 8.150 nan 0.000 0.446 176 S N -0.950 114.799 115.700 0.083 0.000 2.588 176 S HA 0.861 5.331 4.470 -0.001 0.000 0.269 176 S C -0.809 173.797 174.600 0.009 0.000 1.157 176 S CA -0.380 57.816 58.200 -0.007 0.000 0.824 176 S CB 1.468 64.632 63.200 -0.060 0.000 1.126 176 S HN 1.504 nan 8.310 nan 0.000 0.464 177 S N 0.102 115.735 115.700 -0.111 0.000 2.549 177 S HA 0.795 5.264 4.470 -0.001 0.000 0.280 177 S C -2.024 172.501 174.600 -0.124 0.000 1.109 177 S CA -0.585 57.612 58.200 -0.006 0.000 0.905 177 S CB 0.910 64.103 63.200 -0.011 0.000 1.081 177 S HN 0.627 nan 8.310 nan 0.000 0.477 178 Y N 1.512 121.815 120.300 0.005 0.000 2.457 178 Y HA 0.596 5.146 4.550 -0.001 0.000 0.343 178 Y C -0.686 175.215 175.900 0.002 0.000 0.994 178 Y CA -1.046 57.057 58.100 0.005 0.000 1.031 178 Y CB 1.460 39.924 38.460 0.006 0.000 1.246 178 Y HN 0.456 nan 8.280 nan 0.000 0.449 179 L N 2.931 124.241 121.223 0.144 0.000 2.287 179 L HA 0.667 5.006 4.340 -0.001 0.000 0.287 179 L C -0.544 176.375 176.870 0.083 0.000 1.022 179 L CA 0.125 55.016 54.840 0.086 0.000 0.814 179 L CB 0.882 42.968 42.059 0.046 0.000 1.217 179 L HN 0.632 nan 8.230 nan 0.000 0.420 195 Q N 0.000 119.777 119.800 -0.039 0.000 2.315 195 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 195 Q CA 0.000 55.776 55.803 -0.045 0.000 1.022 195 Q CB 0.000 28.701 28.738 -0.061 0.000 1.108 195 Q HN 0.000 nan 8.270 nan 0.000 0.481