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 2x6g_1_O DATA FIRST_RESID 5 DATA SEQUENCE ADTPTAccFS YTSRQIPQNF IAAYFETSSQ cSKPGVIFLT KRSRQVcADP DATA SEQUENCE SEEWVQKYVS DLELS 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.580 177.584 -0.006 0.000 1.274 5 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 5 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 6 D N -0.320 120.077 120.400 -0.006 0.000 3.099 6 D HA -0.121 4.519 4.640 0.000 0.000 0.213 6 D C 0.365 176.662 176.300 -0.006 0.000 1.121 6 D CA 1.921 55.918 54.000 -0.004 0.000 0.951 6 D CB -1.904 38.894 40.800 -0.003 0.000 1.102 6 D HN 0.633 nan 8.370 nan 0.000 0.423 7 T N 1.678 116.226 114.554 -0.009 0.000 2.913 7 T HA 0.421 4.771 4.350 0.000 0.000 0.297 7 T C -1.645 173.049 174.700 -0.011 0.000 1.029 7 T CA -0.824 61.269 62.100 -0.012 0.000 1.104 7 T CB 1.051 69.909 68.868 -0.017 0.000 0.964 7 T HN -0.081 nan 8.240 nan 0.000 0.532 8 P HA 0.261 nan 4.420 nan 0.000 0.270 8 P C -0.318 176.972 177.300 -0.017 0.000 1.223 8 P CA -0.438 62.658 63.100 -0.008 0.000 0.785 8 P CB 0.296 31.993 31.700 -0.005 0.000 0.923 9 T N -1.476 113.069 114.554 -0.014 0.000 2.856 9 T HA 0.690 5.040 4.350 0.000 0.000 0.283 9 T C -0.432 174.247 174.700 -0.035 0.000 1.008 9 T CA -0.915 61.168 62.100 -0.030 0.000 0.997 9 T CB 1.030 69.881 68.868 -0.028 0.000 0.992 9 T HN 0.420 nan 8.240 nan 0.000 0.454 10 A N 2.635 125.418 122.820 -0.060 0.000 2.409 10 A HA 0.603 4.923 4.320 0.000 0.000 0.267 10 A C 0.293 177.818 177.584 -0.098 0.000 1.127 10 A CA -0.625 51.370 52.037 -0.070 0.000 0.795 10 A CB -0.700 18.243 19.000 -0.094 0.000 1.061 10 A HN 1.043 nan 8.150 nan 0.000 0.502 11 c N 1.005 119.521 118.600 -0.139 0.000 2.779 11 c HA 0.631 5.201 4.570 0.000 0.000 0.314 11 c C 0.039 173.910 174.090 -0.364 0.000 1.231 11 c CA -0.708 55.447 56.329 -0.289 0.000 1.652 11 c CB 1.208 43.445 42.510 -0.454 0.000 2.198 11 c HN 0.859 nan 8.230 nan 0.000 0.483 12 c N 1.474 119.839 118.600 -0.391 0.000 2.303 12 c HA 0.518 5.088 4.570 0.000 0.000 0.326 12 c C 0.547 174.318 174.090 -0.531 0.000 1.285 12 c CA -0.246 55.906 56.329 -0.295 0.000 1.675 12 c CB -0.682 41.816 42.510 -0.021 0.000 2.289 12 c HN 0.914 nan 8.230 nan 0.000 0.512 13 F N 1.298 121.177 119.950 -0.118 0.000 2.727 13 F HA 0.175 4.702 4.527 0.001 0.000 0.302 13 F C 1.434 177.074 175.800 -0.266 0.000 1.107 13 F CA 0.145 58.049 58.000 -0.160 0.000 1.277 13 F CB 0.098 39.046 39.000 -0.087 0.000 1.079 13 F HN 0.620 nan 8.300 nan 0.000 0.594 14 S N -1.514 114.096 115.700 -0.149 0.000 2.588 14 S HA 0.689 5.159 4.470 0.000 0.000 0.275 14 S C -1.556 172.902 174.600 -0.237 0.000 1.130 14 S CA -0.626 57.422 58.200 -0.252 0.000 0.855 14 S CB 1.843 65.016 63.200 -0.044 0.000 1.116 14 S HN -0.027 nan 8.310 nan 0.000 0.472 15 Y N 0.337 120.698 120.300 0.103 0.000 2.376 15 Y HA 0.596 5.146 4.550 -0.000 0.000 0.340 15 Y C 0.961 176.946 175.900 0.141 0.000 0.965 15 Y CA -1.028 57.148 58.100 0.126 0.000 1.078 15 Y CB 1.510 40.045 38.460 0.125 0.000 1.193 15 Y HN 0.835 nan 8.280 nan 0.000 0.452 16 T N 1.035 115.787 114.554 0.330 0.000 2.946 16 T HA 0.072 4.422 4.350 0.000 0.000 0.312 16 T C 1.018 175.867 174.700 0.248 0.000 1.066 16 T CA 0.657 62.901 62.100 0.240 0.000 1.138 16 T CB 0.314 69.312 68.868 0.217 0.000 1.014 16 T HN 0.840 nan 8.240 nan 0.000 0.544 17 S N 3.358 119.151 115.700 0.155 0.000 2.524 17 S HA 0.218 4.688 4.470 0.000 0.000 0.215 17 S C 0.735 175.356 174.600 0.034 0.000 0.986 17 S CA -0.497 57.780 58.200 0.129 0.000 0.911 17 S CB 0.111 63.372 63.200 0.102 0.000 0.805 17 S HN 0.716 nan 8.310 nan 0.000 0.501 18 R N 2.949 123.441 120.500 -0.013 0.000 2.234 18 R HA 0.231 4.571 4.340 0.000 0.000 0.324 18 R C 0.101 176.189 176.300 -0.353 0.000 1.054 18 R CA -0.362 55.656 56.100 -0.137 0.000 0.912 18 R CB 0.470 30.715 30.300 -0.091 0.000 1.030 18 R HN 0.413 nan 8.270 nan 0.000 0.455 19 Q N 4.742 124.157 119.800 -0.642 0.000 2.330 19 Q HA 0.046 4.386 4.340 0.000 0.000 0.279 19 Q C -0.740 174.663 176.000 -0.995 0.000 1.024 19 Q CA 0.089 55.039 55.803 -1.420 0.000 0.900 19 Q CB 0.669 28.640 28.738 -1.279 0.000 1.221 19 Q HN 0.625 nan 8.270 nan 0.000 0.396 20 I N 6.396 126.244 120.570 -1.203 0.000 2.325 20 I HA 0.259 4.429 4.170 0.000 0.000 0.291 20 I C -1.997 173.820 176.117 -0.500 0.000 1.019 20 I CA -2.495 58.472 61.300 -0.554 0.000 1.302 20 I CB 1.083 38.868 38.000 -0.358 0.000 1.401 20 I HN 0.547 nan 8.210 nan 0.000 0.485 21 P HA -0.059 nan 4.420 nan 0.000 0.262 21 P C 0.482 177.491 177.300 -0.485 0.000 1.182 21 P CA 0.088 62.811 63.100 -0.629 0.000 0.761 21 P CB 0.583 31.557 31.700 -1.210 0.000 0.795 22 Q N 3.623 123.274 119.800 -0.250 0.000 2.152 22 Q HA -0.276 4.064 4.340 0.000 0.000 0.206 22 Q C 1.132 177.128 176.000 -0.007 0.000 0.985 22 Q CA 1.689 57.476 55.803 -0.027 0.000 0.863 22 Q CB -0.242 28.544 28.738 0.080 0.000 0.904 22 Q HN 0.361 nan 8.270 nan 0.000 0.422 23 N N -0.311 118.317 118.700 -0.121 0.000 2.573 23 N HA -0.088 4.652 4.740 0.000 0.000 0.187 23 N C 0.694 176.361 175.510 0.261 0.000 1.107 23 N CA 0.840 53.910 53.050 0.033 0.000 0.918 23 N CB -0.041 38.453 38.487 0.011 0.000 0.966 23 N HN 0.414 nan 8.380 nan 0.000 0.448 24 F N 0.205 120.157 119.950 0.002 0.000 2.776 24 F HA 0.256 4.783 4.527 -0.001 0.000 0.300 24 F C 0.705 176.510 175.800 0.009 0.000 1.116 24 F CA -0.337 57.659 58.000 -0.007 0.000 1.375 24 F CB 0.497 39.470 39.000 -0.045 0.000 1.109 24 F HN -0.167 nan 8.300 nan 0.000 0.585 25 I N 0.519 121.203 120.570 0.190 0.000 2.315 25 I HA 0.197 4.367 4.170 0.000 0.000 0.291 25 I C 0.966 177.205 176.117 0.203 0.000 1.006 25 I CA -0.305 61.077 61.300 0.137 0.000 1.265 25 I CB 1.653 39.608 38.000 -0.077 0.000 1.387 25 I HN -0.040 nan 8.210 nan 0.000 0.475 26 A N 5.354 128.291 122.820 0.197 0.000 1.984 26 A HA 0.616 4.936 4.320 0.000 0.000 0.214 26 A C 0.964 178.667 177.584 0.199 0.000 1.173 26 A CA 0.983 53.130 52.037 0.183 0.000 0.673 26 A CB 0.135 19.228 19.000 0.155 0.000 0.830 26 A HN 0.799 nan 8.150 nan 0.000 0.453 27 A N -1.951 121.005 122.820 0.227 0.000 2.586 27 A HA 0.590 4.910 4.320 0.000 0.000 0.291 27 A C -1.043 176.634 177.584 0.154 0.000 1.062 27 A CA -0.249 51.872 52.037 0.140 0.000 0.666 27 A CB 0.184 19.167 19.000 -0.027 0.000 1.281 27 A HN 1.215 nan 8.150 nan 0.000 0.421 28 Y N -1.112 119.018 120.300 -0.283 0.000 2.602 28 Y HA 0.908 5.457 4.550 -0.001 0.000 0.342 28 Y C -1.599 173.857 175.900 -0.739 0.000 1.029 28 Y CA -1.789 56.081 58.100 -0.384 0.000 1.080 28 Y CB 1.578 39.847 38.460 -0.318 0.000 1.284 28 Y HN 0.527 nan 8.280 nan 0.000 0.485 29 F N 1.521 121.242 119.950 -0.383 0.000 2.585 29 F HA 0.299 4.826 4.527 -0.000 0.000 0.319 29 F C -0.610 175.024 175.800 -0.277 0.000 1.165 29 F CA -1.157 56.604 58.000 -0.398 0.000 0.949 29 F CB 1.814 40.683 39.000 -0.218 0.000 1.218 29 F HN 0.455 nan 8.300 nan 0.000 0.453 30 E N 1.730 121.856 120.200 -0.124 0.000 2.442 30 E HA 0.088 4.438 4.350 0.000 0.000 0.262 30 E C 0.235 176.829 176.600 -0.010 0.000 1.004 30 E CA 0.117 56.495 56.400 -0.037 0.000 0.928 30 E CB 0.759 30.436 29.700 -0.038 0.000 0.937 30 E HN 0.638 nan 8.360 nan 0.000 0.446 31 T N -0.762 113.780 114.554 -0.021 0.000 2.913 31 T HA 0.182 4.532 4.350 0.000 0.000 0.287 31 T C 0.550 175.230 174.700 -0.034 0.000 1.008 31 T CA -0.856 61.224 62.100 -0.034 0.000 1.067 31 T CB 1.521 70.358 68.868 -0.052 0.000 0.996 31 T HN 0.313 nan 8.240 nan 0.000 0.513 32 S N 1.056 116.733 115.700 -0.039 0.000 2.558 32 S HA 0.062 4.532 4.470 0.000 0.000 0.288 32 S C 1.720 176.304 174.600 -0.028 0.000 1.318 32 S CA -0.115 58.067 58.200 -0.031 0.000 1.056 32 S CB -0.156 63.026 63.200 -0.030 0.000 0.853 32 S HN 0.943 nan 8.310 nan 0.000 0.505 33 S N 3.804 119.493 115.700 -0.019 0.000 2.419 33 S HA -0.193 4.277 4.470 0.000 0.000 0.235 33 S C 1.604 176.197 174.600 -0.012 0.000 1.019 33 S CA 1.238 59.430 58.200 -0.013 0.000 0.982 33 S CB -0.517 62.678 63.200 -0.009 0.000 0.789 33 S HN 0.860 nan 8.310 nan 0.000 0.490 34 Q N 0.203 119.995 119.800 -0.013 0.000 2.291 34 Q HA 0.036 4.376 4.340 0.000 0.000 0.206 34 Q C 0.605 176.599 176.000 -0.010 0.000 0.976 34 Q CA 0.500 56.299 55.803 -0.007 0.000 0.875 34 Q CB -0.449 28.285 28.738 -0.006 0.000 0.927 34 Q HN 0.577 nan 8.270 nan 0.000 0.450 35 c N -0.127 118.454 118.600 -0.032 0.000 2.700 35 c HA 0.019 4.589 4.570 0.000 0.000 0.397 35 c C 2.183 176.251 174.090 -0.038 0.000 1.301 35 c CA 0.080 56.372 56.329 -0.062 0.000 2.219 35 c CB 0.823 43.257 42.510 -0.127 0.000 2.699 35 c HN 0.512 nan 8.230 nan 0.000 0.669 36 S N 0.486 116.164 115.700 -0.037 0.000 2.489 36 S HA 0.028 4.498 4.470 0.000 0.000 0.228 36 S C 0.416 175.021 174.600 0.008 0.000 0.995 36 S CA 0.960 59.176 58.200 0.027 0.000 0.934 36 S CB -0.076 63.206 63.200 0.136 0.000 0.771 36 S HN 0.773 nan 8.310 nan 0.000 0.522 37 K N 1.482 121.852 120.400 -0.050 0.000 2.371 37 K HA 0.537 4.857 4.320 0.000 0.000 0.251 37 K C -3.091 173.530 176.600 0.034 0.000 0.934 37 K CA -2.548 53.743 56.287 0.007 0.000 0.798 37 K CB 1.812 34.293 32.500 -0.032 0.000 1.204 37 K HN 0.036 nan 8.250 nan 0.000 0.427 38 P HA 0.123 nan 4.420 nan 0.000 0.268 38 P C -0.776 176.580 177.300 0.093 0.000 1.205 38 P CA -0.262 62.868 63.100 0.051 0.000 0.771 38 P CB 0.812 32.528 31.700 0.026 0.000 0.858 39 G N 0.674 109.492 108.800 0.030 0.000 2.746 39 G HA2 0.531 4.491 3.960 0.000 0.000 0.297 39 G HA3 0.531 4.491 3.960 0.000 0.000 0.297 39 G C -1.804 173.081 174.900 -0.024 0.000 1.426 39 G CA -0.394 44.736 45.100 0.051 0.000 0.989 39 G HN 0.380 nan 8.290 nan 0.000 0.520 40 V N 2.291 122.168 119.914 -0.060 0.000 2.604 40 V HA 0.533 4.653 4.120 0.000 0.000 0.305 40 V C -0.268 175.740 176.094 -0.143 0.000 1.043 40 V CA -0.674 61.537 62.300 -0.149 0.000 0.888 40 V CB 1.774 33.404 31.823 -0.322 0.000 0.995 40 V HN 0.646 nan 8.190 nan 0.000 0.429 41 I N 4.697 125.201 120.570 -0.110 0.000 2.339 41 I HA 0.434 4.604 4.170 0.000 0.000 0.290 41 I C -0.968 175.148 176.117 -0.001 0.000 0.994 41 I CA -0.187 61.114 61.300 0.001 0.000 1.191 41 I CB 1.188 39.219 38.000 0.052 0.000 1.343 41 I HN 0.390 nan 8.210 nan 0.000 0.458 42 F N 6.428 126.501 119.950 0.205 0.000 2.420 42 F HA 0.430 4.957 4.527 -0.000 0.000 0.342 42 F C -0.112 175.802 175.800 0.191 0.000 1.113 42 F CA -0.693 57.417 58.000 0.184 0.000 1.059 42 F CB 1.490 40.559 39.000 0.115 0.000 1.128 42 F HN 0.248 nan 8.300 nan 0.000 0.475 43 L N 4.319 125.790 121.223 0.412 0.000 2.287 43 L HA 0.495 4.835 4.340 0.000 0.000 0.287 43 L C 0.330 177.345 176.870 0.242 0.000 1.022 43 L CA -0.184 54.836 54.840 0.299 0.000 0.814 43 L CB 0.864 43.124 42.059 0.334 0.000 1.217 43 L HN 0.746 nan 8.230 nan 0.000 0.420 44 T N 0.882 115.543 114.554 0.179 0.000 2.788 44 T HA 0.270 4.620 4.350 0.000 0.000 0.280 44 T C 1.058 175.822 174.700 0.108 0.000 0.984 44 T CA -0.378 61.803 62.100 0.136 0.000 0.972 44 T CB 0.820 69.741 68.868 0.089 0.000 1.039 44 T HN 0.629 nan 8.240 nan 0.000 0.530 45 K N -0.403 120.047 120.400 0.085 0.000 2.211 45 K HA 0.074 4.394 4.320 0.000 0.000 0.203 45 K C 2.156 178.772 176.600 0.027 0.000 1.050 45 K CA 0.807 57.132 56.287 0.062 0.000 0.945 45 K CB 0.025 32.557 32.500 0.054 0.000 0.732 45 K HN 0.381 nan 8.250 nan 0.000 0.451 46 R N 0.258 120.758 120.500 -0.001 0.000 2.363 46 R HA 0.117 4.457 4.340 0.000 0.000 0.236 46 R C -0.135 176.174 176.300 0.015 0.000 0.966 46 R CA 0.313 56.406 56.100 -0.011 0.000 1.100 46 R CB 0.099 30.369 30.300 -0.050 0.000 1.125 46 R HN 0.085 nan 8.270 nan 0.000 0.514 47 S N 0.444 116.169 115.700 0.042 0.000 3.490 47 S HA -0.216 4.254 4.470 0.000 0.000 0.301 47 S C 0.386 175.019 174.600 0.054 0.000 1.233 47 S CA 0.948 59.181 58.200 0.054 0.000 0.914 47 S CB -1.214 62.009 63.200 0.038 0.000 1.047 47 S HN 0.565 nan 8.310 nan 0.000 0.602 48 R N 1.325 121.859 120.500 0.057 0.000 2.441 48 R HA 0.343 4.683 4.340 0.000 0.000 0.284 48 R C -0.144 176.216 176.300 0.099 0.000 1.070 48 R CA -0.125 56.012 56.100 0.062 0.000 1.047 48 R CB 0.445 30.775 30.300 0.049 0.000 1.016 48 R HN 0.389 nan 8.270 nan 0.000 0.477 49 Q N 2.615 122.470 119.800 0.093 0.000 2.307 49 Q HA 0.417 4.757 4.340 0.000 0.000 0.262 49 Q C -1.301 174.783 176.000 0.139 0.000 0.961 49 Q CA -0.855 55.018 55.803 0.116 0.000 0.882 49 Q CB 2.599 31.376 28.738 0.064 0.000 1.264 49 Q HN 0.327 nan 8.270 nan 0.000 0.446 50 V N 1.831 121.869 119.914 0.207 0.000 2.577 50 V HA 0.307 4.427 4.120 0.000 0.000 0.303 50 V C -0.388 175.879 176.094 0.288 0.000 1.042 50 V CA -0.946 61.499 62.300 0.242 0.000 0.872 50 V CB 1.805 33.797 31.823 0.281 0.000 0.998 50 V HN 0.911 nan 8.190 nan 0.000 0.423 51 c N 4.079 122.828 118.600 0.248 0.000 2.536 51 c HA 0.871 5.441 4.570 0.000 0.000 0.396 51 c C 0.779 175.106 174.090 0.395 0.000 1.279 51 c CA 0.032 56.524 56.329 0.271 0.000 2.148 51 c CB 0.142 42.781 42.510 0.214 0.000 2.584 51 c HN 1.087 nan 8.230 nan 0.000 0.579 52 A N 2.164 125.189 122.820 0.341 0.000 2.587 52 A HA 0.625 4.945 4.320 0.000 0.000 0.293 52 A C -1.321 176.110 177.584 -0.256 0.000 1.087 52 A CA -0.357 51.809 52.037 0.216 0.000 0.692 52 A CB 0.989 20.200 19.000 0.352 0.000 1.291 52 A HN 0.729 nan 8.150 nan 0.000 0.407 53 D N 1.315 121.324 120.400 -0.651 0.000 2.316 53 D HA 0.401 5.041 4.640 0.000 0.000 0.245 53 D C -1.707 174.315 176.300 -0.464 0.000 1.171 53 D CA -1.745 51.725 54.000 -0.884 0.000 0.856 53 D CB 1.390 41.645 40.800 -0.907 0.000 1.090 53 D HN 0.080 nan 8.370 nan 0.000 0.476 54 P HA -0.093 nan 4.420 nan 0.000 0.225 54 P C 0.937 178.113 177.300 -0.208 0.000 1.148 54 P CA 0.813 63.774 63.100 -0.231 0.000 0.779 54 P CB 0.188 31.801 31.700 -0.145 0.000 0.780 55 S N -2.352 113.223 115.700 -0.208 0.000 2.556 55 S HA 0.092 4.562 4.470 0.000 0.000 0.216 55 S C 0.637 175.146 174.600 -0.152 0.000 0.970 55 S CA -0.342 57.770 58.200 -0.146 0.000 0.912 55 S CB -0.599 62.541 63.200 -0.099 0.000 0.790 55 S HN 0.098 nan 8.310 nan 0.000 0.504 56 E N 1.558 121.622 120.200 -0.226 0.000 2.366 56 E HA 0.158 4.508 4.350 0.000 0.000 0.266 56 E C 0.568 177.039 176.600 -0.216 0.000 1.051 56 E CA -0.345 55.939 56.400 -0.192 0.000 0.884 56 E CB 0.628 30.209 29.700 -0.199 0.000 1.006 56 E HN 0.319 nan 8.360 nan 0.000 0.417 57 E N 2.842 123.000 120.200 -0.070 0.000 2.038 57 E HA -0.185 4.165 4.350 0.000 0.000 0.195 57 E C 1.888 178.484 176.600 -0.007 0.000 1.000 57 E CA 1.529 57.917 56.400 -0.019 0.000 0.803 57 E CB -0.104 29.629 29.700 0.054 0.000 0.750 57 E HN 0.763 nan 8.360 nan 0.000 0.448 58 W N 0.733 122.025 121.300 -0.013 0.000 2.421 58 W HA -0.081 4.579 4.660 0.000 0.000 0.270 58 W C 1.474 178.003 176.519 0.017 0.000 1.233 58 W CA 0.523 57.858 57.345 -0.017 0.000 1.226 58 W CB -0.828 28.603 29.460 -0.048 0.000 1.121 58 W HN -0.158 nan 8.180 nan 0.000 0.579 59 V N 2.190 121.652 119.914 -0.753 0.000 2.302 59 V HA -0.288 3.832 4.120 0.000 0.000 0.243 59 V C 2.810 178.790 176.094 -0.190 0.000 1.036 59 V CA 2.286 64.228 62.300 -0.596 0.000 1.020 59 V CB -1.168 30.235 31.823 -0.700 0.000 0.657 59 V HN 0.113 nan 8.190 nan 0.000 0.453 60 Q N 0.243 119.930 119.800 -0.188 0.000 2.096 60 Q HA -0.293 4.047 4.340 0.000 0.000 0.208 60 Q C 2.323 178.284 176.000 -0.066 0.000 0.993 60 Q CA 1.907 57.644 55.803 -0.109 0.000 0.862 60 Q CB -0.316 28.368 28.738 -0.090 0.000 0.915 60 Q HN 0.602 nan 8.270 nan 0.000 0.416 61 K N -0.251 120.136 120.400 -0.022 0.000 2.097 61 K HA -0.169 4.151 4.320 0.000 0.000 0.205 61 K C 1.976 178.579 176.600 0.004 0.000 1.050 61 K CA 1.157 57.446 56.287 0.004 0.000 0.938 61 K CB -0.244 32.285 32.500 0.047 0.000 0.718 61 K HN 0.219 nan 8.250 nan 0.000 0.442 62 Y N 1.251 121.526 120.300 -0.042 0.000 2.097 62 Y HA -0.293 4.257 4.550 0.000 0.000 0.282 62 Y C 2.166 177.995 175.900 -0.119 0.000 1.152 62 Y CA 1.654 59.727 58.100 -0.046 0.000 1.136 62 Y CB -0.489 37.971 38.460 -0.001 0.000 0.975 62 Y HN -0.126 nan 8.280 nan 0.000 0.498 63 V N 0.196 119.976 119.914 -0.224 0.000 2.427 63 V HA -0.195 3.925 4.120 0.000 0.000 0.248 63 V C 2.373 178.289 176.094 -0.297 0.000 1.051 63 V CA 2.543 64.591 62.300 -0.420 0.000 1.048 63 V CB -0.918 30.664 31.823 -0.401 0.000 0.666 63 V HN 0.717 nan 8.190 nan 0.000 0.456 64 S N -0.560 115.025 115.700 -0.191 0.000 2.402 64 S HA -0.246 4.224 4.470 0.000 0.000 0.229 64 S C 1.806 176.316 174.600 -0.151 0.000 1.021 64 S CA 1.760 59.879 58.200 -0.135 0.000 0.974 64 S CB -0.742 62.406 63.200 -0.088 0.000 0.800 64 S HN 0.796 nan 8.310 nan 0.000 0.484 65 D N 1.106 121.389 120.400 -0.196 0.000 2.144 65 D HA -0.018 4.622 4.640 0.000 0.000 0.200 65 D C 1.957 178.125 176.300 -0.219 0.000 0.978 65 D CA 1.014 54.903 54.000 -0.185 0.000 0.833 65 D CB -0.310 40.384 40.800 -0.177 0.000 0.961 65 D HN 0.396 nan 8.370 nan 0.000 0.470 66 L N 0.387 121.402 121.223 -0.345 0.000 2.046 66 L HA -0.153 4.187 4.340 0.000 0.000 0.208 66 L C 2.496 179.279 176.870 -0.145 0.000 1.077 66 L CA 1.504 56.179 54.840 -0.274 0.000 0.747 66 L CB -0.462 41.382 42.059 -0.359 0.000 0.896 66 L HN 0.269 nan 8.230 nan 0.000 0.432 67 E N 0.209 120.328 120.200 -0.136 0.000 2.085 67 E HA -0.263 4.087 4.350 0.000 0.000 0.194 67 E C 2.382 178.944 176.600 -0.064 0.000 0.994 67 E CA 1.111 57.465 56.400 -0.078 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