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 2zzs_1_J DATA FIRST_RESID 22 DATA SEQUENCE GDAAAGQAKA AVCAACHGAD GNATIPGYPN LKGQNEQYIV SSIKAYKNKE DATA SEQUENCE RSGGLAAVMQ AQASLLSDDD IANLAAYYSS L 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 22 G HA2 0.000 nan 3.960 nan 0.000 0.244 22 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 22 G C 0.000 174.914 174.900 0.024 0.000 0.946 22 G CA 0.000 45.114 45.100 0.024 0.000 0.502 23 D N 0.063 120.476 120.400 0.022 0.000 2.440 23 D HA 0.557 5.197 4.640 -0.000 0.000 0.239 23 D C 1.175 177.490 176.300 0.025 0.000 1.084 23 D CA 0.159 54.170 54.000 0.017 0.000 0.843 23 D CB 1.608 42.411 40.800 0.005 0.000 1.097 23 D HN 0.541 nan 8.370 nan 0.000 0.531 24 A N 3.598 126.443 122.820 0.043 0.000 1.972 24 A HA -0.011 4.308 4.320 -0.000 0.000 0.219 24 A C 2.000 179.614 177.584 0.050 0.000 1.169 24 A CA 1.776 53.865 52.037 0.086 0.000 0.635 24 A CB -0.261 18.797 19.000 0.097 0.000 0.810 24 A HN 0.611 nan 8.150 nan 0.000 0.446 25 A N -0.200 122.626 122.820 0.009 0.000 1.897 25 A HA 0.255 4.575 4.320 -0.000 0.000 0.215 25 A C 2.487 180.024 177.584 -0.080 0.000 1.181 25 A CA 1.764 53.780 52.037 -0.036 0.000 0.620 25 A CB -0.941 18.048 19.000 -0.019 0.000 0.821 25 A HN 0.970 nan 8.150 nan 0.000 0.443 26 A N -0.261 122.528 122.820 -0.052 0.000 1.877 26 A HA 0.107 4.427 4.320 -0.000 0.000 0.216 26 A C 2.430 179.957 177.584 -0.094 0.000 1.186 26 A CA 1.961 53.963 52.037 -0.059 0.000 0.620 26 A CB -1.471 17.512 19.000 -0.029 0.000 0.822 26 A HN 0.738 nan 8.150 nan 0.000 0.443 27 G N -1.033 107.716 108.800 -0.084 0.000 2.469 27 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.219 27 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.219 27 G C 1.642 176.291 174.900 -0.418 0.000 1.150 27 G CA 1.148 46.174 45.100 -0.124 0.000 0.763 27 G HN 0.498 nan 8.290 nan 0.000 0.561 28 Q N 0.734 120.149 119.800 -0.641 0.000 2.124 28 Q HA -0.059 4.281 4.340 -0.000 0.000 0.202 28 Q C 2.813 178.484 176.000 -0.548 0.000 0.977 28 Q CA 1.683 56.835 55.803 -1.086 0.000 0.850 28 Q CB -0.506 27.847 28.738 -0.642 0.000 0.901 28 Q HN 0.398 nan 8.270 nan 0.000 0.429 29 A N 0.886 123.525 122.820 -0.302 0.000 1.972 29 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 29 A C 2.049 179.545 177.584 -0.146 0.000 1.169 29 A CA 1.605 53.537 52.037 -0.175 0.000 0.635 29 A CB -0.359 18.574 19.000 -0.112 0.000 0.810 29 A HN 0.311 nan 8.150 nan 0.000 0.446 30 K N -0.703 119.602 120.400 -0.159 0.000 2.404 30 K HA 0.294 4.614 4.320 -0.000 0.000 0.194 30 K C 1.354 177.916 176.600 -0.064 0.000 1.023 30 K CA 0.612 56.848 56.287 -0.085 0.000 1.094 30 K CB -0.039 32.427 32.500 -0.056 0.000 0.841 30 K HN 0.366 nan 8.250 nan 0.000 0.523 31 A N 0.170 122.908 122.820 -0.137 0.000 2.275 31 A HA 0.226 4.546 4.320 -0.000 0.000 0.212 31 A C 1.902 179.516 177.584 0.051 0.000 1.201 31 A CA 0.696 52.714 52.037 -0.033 0.000 0.843 31 A CB -0.114 18.773 19.000 -0.190 0.000 0.873 31 A HN 0.317 nan 8.150 nan 0.000 0.492 32 A N -0.164 122.660 122.820 0.006 0.000 1.940 32 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 32 A C 2.273 179.895 177.584 0.063 0.000 1.176 32 A CA 1.880 53.937 52.037 0.033 0.000 0.631 32 A CB -0.922 18.083 19.000 0.008 0.000 0.814 32 A HN 1.003 nan 8.150 nan 0.000 0.446 33 V N -0.303 119.647 119.914 0.060 0.000 2.270 33 V HA -0.268 3.852 4.120 -0.000 0.000 0.245 33 V C 2.349 178.506 176.094 0.106 0.000 1.043 33 V CA 2.567 64.906 62.300 0.066 0.000 1.014 33 V CB -1.071 30.783 31.823 0.052 0.000 0.645 33 V HN 0.669 nan 8.190 nan 0.000 0.447 34 C N 1.192 120.589 119.300 0.161 0.000 2.403 34 C HA -0.070 4.390 4.460 -0.000 0.000 0.279 34 C C 3.070 178.216 174.990 0.261 0.000 1.269 34 C CA 1.064 60.233 59.018 0.252 0.000 1.774 34 C CB -1.992 25.959 27.740 0.352 0.000 1.993 34 C HN 0.733 nan 8.230 nan 0.000 0.496 35 A N 0.243 123.194 122.820 0.218 0.000 2.067 35 A HA 0.314 4.634 4.320 -0.000 0.000 0.217 35 A C 2.312 179.966 177.584 0.116 0.000 1.156 35 A CA 1.365 53.525 52.037 0.205 0.000 0.683 35 A CB -0.538 18.568 19.000 0.177 0.000 0.808 35 A HN 0.550 nan 8.150 nan 0.000 0.455 36 A N -1.449 121.419 122.820 0.080 0.000 1.972 36 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 36 A C 2.035 179.616 177.584 -0.006 0.000 1.169 36 A CA 1.814 53.869 52.037 0.031 0.000 0.635 36 A CB -0.730 18.285 19.000 0.026 0.000 0.810 36 A HN 0.569 nan 8.150 nan 0.000 0.446 37 C N -2.918 116.373 119.300 -0.016 0.000 2.964 37 C HA 0.264 4.724 4.460 -0.000 0.000 0.358 37 C C 1.720 176.569 174.990 -0.236 0.000 1.289 37 C CA 0.071 59.026 59.018 -0.105 0.000 1.856 37 C CB -0.639 27.034 27.740 -0.111 0.000 2.488 37 C HN 0.683 nan 8.230 nan 0.000 0.604 38 H N 0.402 119.519 119.070 0.078 0.000 2.755 38 H HA 0.338 4.894 4.556 -0.000 0.000 0.273 38 H C 1.134 176.493 175.328 0.052 0.000 1.055 38 H CA 1.104 57.172 56.048 0.033 0.000 1.191 38 H CB 0.357 30.066 29.762 -0.088 0.000 1.536 38 H HN 0.508 nan 8.280 nan 0.000 0.529 39 G N 0.378 109.261 108.800 0.139 0.000 2.692 39 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.686 39 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.686 39 G C 0.954 175.943 174.900 0.149 0.000 1.243 39 G CA -0.145 45.020 45.100 0.109 0.000 0.782 39 G HN 0.338 nan 8.290 nan 0.000 0.625 40 A N 0.114 122.998 122.820 0.107 0.000 1.971 40 A HA -0.036 4.284 4.320 -0.000 0.000 0.222 40 A C 1.805 179.480 177.584 0.153 0.000 1.182 40 A CA 2.953 55.057 52.037 0.112 0.000 0.649 40 A CB -0.122 18.921 19.000 0.072 0.000 0.818 40 A HN 1.271 nan 8.150 nan 0.000 0.458 41 D N -3.625 116.862 120.400 0.145 0.000 2.599 41 D HA 0.370 5.010 4.640 -0.000 0.000 0.249 41 D C 0.930 177.329 176.300 0.164 0.000 1.313 41 D CA 0.882 54.963 54.000 0.135 0.000 0.815 41 D CB 0.015 40.862 40.800 0.079 0.000 1.077 41 D HN 0.559 nan 8.370 nan 0.000 0.492 42 G N 0.692 109.644 108.800 0.254 0.000 2.199 42 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.254 42 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.254 42 G C 0.202 175.172 174.900 0.117 0.000 0.982 42 G CA -0.130 45.109 45.100 0.232 0.000 0.632 42 G HN 0.423 nan 8.290 nan 0.000 0.529 43 N N 0.936 119.699 118.700 0.105 0.000 2.408 43 N HA 0.659 5.399 4.740 -0.000 0.000 0.280 43 N C 0.224 175.779 175.510 0.075 0.000 1.002 43 N CA 0.248 53.343 53.050 0.076 0.000 0.907 43 N CB 1.559 40.077 38.487 0.052 0.000 1.161 43 N HN 0.610 nan 8.380 nan 0.000 0.488 44 A N 0.796 123.661 122.820 0.076 0.000 2.304 44 A HA 0.435 4.755 4.320 -0.000 0.000 0.271 44 A C 1.077 178.662 177.584 0.001 0.000 1.091 44 A CA -0.226 51.840 52.037 0.049 0.000 0.812 44 A CB 0.335 19.389 19.000 0.091 0.000 1.056 44 A HN 0.784 nan 8.150 nan 0.000 0.489 45 T N -0.410 114.111 114.554 -0.055 0.000 2.989 45 T HA 0.187 4.537 4.350 -0.000 0.000 0.250 45 T C 0.657 175.278 174.700 -0.131 0.000 0.981 45 T CA 0.468 62.527 62.100 -0.069 0.000 0.980 45 T CB -0.708 68.126 68.868 -0.057 0.000 1.133 45 T HN 0.662 nan 8.240 nan 0.000 0.489 46 I N 5.289 125.706 120.570 -0.254 0.000 2.618 46 I HA 0.304 4.474 4.170 -0.000 0.000 0.284 46 I C -2.300 173.641 176.117 -0.292 0.000 1.146 46 I CA -2.116 58.944 61.300 -0.400 0.000 1.425 46 I CB 0.856 38.356 38.000 -0.834 0.000 1.383 46 I HN 0.016 nan 8.210 nan 0.000 0.562 47 P HA 0.165 nan 4.420 nan 0.000 0.271 47 P C 0.574 177.921 177.300 0.080 0.000 1.218 47 P CA 0.637 63.718 63.100 -0.032 0.000 0.780 47 P CB 0.978 32.667 31.700 -0.019 0.000 0.901 48 G N 0.724 109.590 108.800 0.111 0.000 2.257 48 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.267 48 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.267 48 G C -0.119 174.940 174.900 0.264 0.000 0.984 48 G CA 0.107 45.307 45.100 0.166 0.000 0.626 48 G HN 0.454 nan 8.290 nan 0.000 0.540 49 Y N 2.090 122.379 120.300 -0.019 0.000 2.304 49 Y HA 0.516 5.066 4.550 -0.000 0.000 0.327 49 Y C -1.423 174.488 175.900 0.018 0.000 1.209 49 Y CA -2.650 55.431 58.100 -0.031 0.000 1.299 49 Y CB 0.553 38.942 38.460 -0.119 0.000 1.249 49 Y HN 0.045 nan 8.280 nan 0.000 0.519 50 P HA 0.168 nan 4.420 nan 0.000 0.290 50 P C -0.854 176.567 177.300 0.203 0.000 1.276 50 P CA -0.544 62.662 63.100 0.177 0.000 0.808 50 P CB 0.970 32.764 31.700 0.157 0.000 0.966 51 N N 2.210 120.980 118.700 0.118 0.000 2.479 51 N HA 0.095 4.835 4.740 -0.000 0.000 0.257 51 N C 0.964 176.484 175.510 0.017 0.000 1.232 51 N CA -0.026 53.071 53.050 0.080 0.000 0.920 51 N CB 0.684 39.203 38.487 0.053 0.000 1.105 51 N HN 0.431 nan 8.380 nan 0.000 0.444 52 L N -0.117 121.066 121.223 -0.067 0.000 2.817 52 L HA 0.213 4.553 4.340 -0.000 0.000 0.248 52 L C 0.924 177.780 176.870 -0.023 0.000 1.133 52 L CA -0.135 54.613 54.840 -0.153 0.000 0.935 52 L CB 0.090 41.814 42.059 -0.557 0.000 1.266 52 L HN 0.411 nan 8.230 nan 0.000 0.535 53 K N 1.671 122.091 120.400 0.033 0.000 2.453 53 K HA 0.088 4.408 4.320 -0.000 0.000 0.280 53 K C 1.190 177.810 176.600 0.034 0.000 1.045 53 K CA 1.031 57.357 56.287 0.066 0.000 1.059 53 K CB 0.271 32.802 32.500 0.052 0.000 0.901 53 K HN 0.245 nan 8.250 nan 0.000 0.475 54 G N 2.524 111.340 108.800 0.026 0.000 2.196 54 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.268 54 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.268 54 G C 0.098 175.013 174.900 0.025 0.000 0.975 54 G CA 0.751 45.859 45.100 0.013 0.000 0.648 54 G HN 0.690 nan 8.290 nan 0.000 0.538 55 Q N 1.036 120.862 119.800 0.043 0.000 2.386 55 Q HA 0.253 4.593 4.340 -0.000 0.000 0.282 55 Q C 0.848 176.893 176.000 0.074 0.000 1.050 55 Q CA -0.003 55.834 55.803 0.058 0.000 0.918 55 Q CB 0.315 29.108 28.738 0.092 0.000 1.266 55 Q HN 0.453 nan 8.270 nan 0.000 0.423 56 N N 2.127 120.870 118.700 0.072 0.000 2.356 56 N HA -0.132 4.607 4.740 -0.000 0.000 0.252 56 N C -0.207 175.378 175.510 0.125 0.000 1.241 56 N CA 0.211 53.312 53.050 0.084 0.000 0.861 56 N CB 0.709 39.234 38.487 0.063 0.000 1.075 56 N HN 0.575 nan 8.380 nan 0.000 0.461 57 E N 3.486 123.738 120.200 0.087 0.000 2.047 57 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 57 E C 1.607 178.254 176.600 0.080 0.000 0.987 57 E CA 1.594 58.042 56.400 0.080 0.000 0.799 57 E CB -0.200 29.534 29.700 0.057 0.000 0.752 57 E HN 0.701 nan 8.360 nan 0.000 0.449 58 Q N -0.740 119.108 119.800 0.081 0.000 2.224 58 Q HA -0.119 4.221 4.340 -0.000 0.000 0.203 58 Q C 1.715 177.765 176.000 0.083 0.000 0.970 58 Q CA 1.159 57.002 55.803 0.068 0.000 0.865 58 Q CB -0.217 28.558 28.738 0.062 0.000 0.922 58 Q HN 0.390 nan 8.270 nan 0.000 0.445 59 Y N 0.562 120.868 120.300 0.010 0.000 2.314 59 Y HA -0.101 4.449 4.550 -0.000 0.000 0.293 59 Y C 1.646 177.554 175.900 0.013 0.000 1.129 59 Y CA 0.923 59.027 58.100 0.006 0.000 1.201 59 Y CB 0.065 38.526 38.460 0.003 0.000 0.999 59 Y HN 0.006 nan 8.280 nan 0.000 0.541 60 I N -1.047 119.535 120.570 0.020 0.000 2.208 60 I HA -0.320 3.850 4.170 -0.000 0.000 0.245 60 I C 2.197 178.253 176.117 -0.101 0.000 1.097 60 I CA 1.228 62.492 61.300 -0.058 0.000 1.363 60 I CB -0.497 37.528 38.000 0.043 0.000 1.051 60 I HN 0.087 nan 8.210 nan 0.000 0.413 61 V N 0.776 120.660 119.914 -0.050 0.000 2.223 61 V HA -0.309 3.811 4.120 -0.000 0.000 0.244 61 V C 2.675 178.722 176.094 -0.079 0.000 1.045 61 V CA 2.316 64.594 62.300 -0.037 0.000 1.000 61 V CB -0.993 30.826 31.823 -0.007 0.000 0.635 61 V HN 0.631 nan 8.190 nan 0.000 0.445 62 S N -0.056 115.579 115.700 -0.108 0.000 2.374 62 S HA -0.257 4.213 4.470 -0.000 0.000 0.227 62 S C 2.032 176.506 174.600 -0.209 0.000 1.037 62 S CA 2.105 60.225 58.200 -0.134 0.000 1.024 62 S CB -0.729 62.404 63.200 -0.112 0.000 0.861 62 S HN 0.506 nan 8.310 nan 0.000 0.456 63 S N 2.089 117.576 115.700 -0.356 0.000 2.345 63 S HA 0.105 4.575 4.470 -0.000 0.000 0.220 63 S C 1.838 176.391 174.600 -0.077 0.000 1.031 63 S CA 1.465 59.446 58.200 -0.364 0.000 0.996 63 S CB -0.583 62.274 63.200 -0.572 0.000 0.882 63 S HN 0.561 nan 8.310 nan 0.000 0.445 64 I N 1.422 121.994 120.570 0.003 0.000 2.335 64 I HA -0.216 3.954 4.170 -0.000 0.000 0.251 64 I C 2.386 178.557 176.117 0.090 0.000 1.129 64 I CA 1.159 62.536 61.300 0.129 0.000 1.402 64 I CB -0.275 37.752 38.000 0.044 0.000 1.069 64 I HN 0.218 nan 8.210 nan 0.000 0.424 65 K N 0.862 121.259 120.400 -0.004 0.000 2.057 65 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 65 K C 2.331 178.905 176.600 -0.044 0.000 1.050 65 K CA 1.402 57.678 56.287 -0.017 0.000 0.935 65 K CB -0.257 32.223 32.500 -0.034 0.000 0.715 65 K HN 0.295 nan 8.250 nan 0.000 0.439 66 A N 0.792 123.537 122.820 -0.125 0.000 1.940 66 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 66 A C 1.897 179.355 177.584 -0.210 0.000 1.176 66 A CA 1.451 53.365 52.037 -0.205 0.000 0.631 66 A CB -0.749 18.058 19.000 -0.321 0.000 0.814 66 A HN 0.282 nan 8.150 nan 0.000 0.446 67 Y N -0.300 119.967 120.300 -0.055 0.000 2.163 67 Y HA -0.133 4.417 4.550 0.000 0.000 0.288 67 Y C 2.401 178.282 175.900 -0.031 0.000 1.136 67 Y CA 1.761 59.836 58.100 -0.042 0.000 1.147 67 Y CB -0.295 38.139 38.460 -0.044 0.000 0.987 67 Y HN 0.313 nan 8.280 nan 0.000 0.509 68 K N 0.207 120.680 120.400 0.121 0.000 2.097 68 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 68 K C 1.064 177.683 176.600 0.032 0.000 1.049 68 K CA 1.615 57.941 56.287 0.065 0.000 0.933 68 K CB -0.075 32.451 32.500 0.043 0.000 0.717 68 K HN 0.214 nan 8.250 nan 0.000 0.442 69 N N 1.024 119.729 118.700 0.008 0.000 2.398 69 N HA -0.003 4.737 4.740 -0.000 0.000 0.188 69 N C -0.530 174.972 175.510 -0.013 0.000 1.122 69 N CA 0.416 53.461 53.050 -0.008 0.000 0.866 69 N CB 0.479 38.953 38.487 -0.023 0.000 0.970 69 N HN 0.170 nan 8.380 nan 0.000 0.462 70 K N -0.104 120.294 120.400 -0.004 0.000 3.160 70 K HA -0.207 4.113 4.320 -0.000 0.000 0.280 70 K C 0.015 176.590 176.600 -0.041 0.000 1.154 70 K CA 0.664 56.947 56.287 -0.006 0.000 0.822 70 K CB -1.344 31.159 32.500 0.005 0.000 1.239 70 K HN 0.410 nan 8.250 nan 0.000 0.489 71 E N 0.316 120.468 120.200 -0.080 0.000 2.482 71 E HA -0.021 4.329 4.350 -0.000 0.000 0.196 71 E C 0.129 176.641 176.600 -0.147 0.000 1.047 71 E CA 0.447 56.787 56.400 -0.100 0.000 0.869 71 E CB 0.195 29.834 29.700 -0.101 0.000 0.836 71 E HN 0.251 nan 8.360 nan 0.000 0.520 72 R N 0.296 120.673 120.500 -0.206 0.000 2.494 72 R HA 0.479 4.819 4.340 -0.000 0.000 0.305 72 R C -0.778 175.487 176.300 -0.059 0.000 0.959 72 R CA -0.324 55.654 56.100 -0.203 0.000 0.864 72 R CB 2.168 32.170 30.300 -0.497 0.000 1.159 72 R HN -0.123 nan 8.270 nan 0.000 0.446 73 S N 1.027 116.718 115.700 -0.015 0.000 2.607 73 S HA 0.807 5.277 4.470 -0.000 0.000 0.273 73 S C -1.032 173.582 174.600 0.023 0.000 1.148 73 S CA 0.121 58.331 58.200 0.017 0.000 0.833 73 S CB 1.933 65.133 63.200 0.001 0.000 1.130 73 S HN 0.973 nan 8.310 nan 0.000 0.470 74 G N 0.894 109.709 108.800 0.024 0.000 2.895 74 G HA2 0.434 4.394 3.960 -0.000 0.000 0.686 74 G HA3 0.434 4.394 3.960 -0.000 0.000 0.686 74 G C 0.919 175.833 174.900 0.022 0.000 1.108 74 G CA 0.181 45.293 45.100 0.019 0.000 0.761 74 G HN 2.284 nan 8.290 nan 0.000 0.611 75 G N 0.543 109.351 108.800 0.014 0.000 2.611 75 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.301 75 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.301 75 G C 1.506 176.404 174.900 -0.003 0.000 1.233 75 G CA 0.915 46.020 45.100 0.009 0.000 0.993 75 G HN 1.724 nan 8.290 nan 0.000 0.553 76 L N 1.345 122.556 121.223 -0.020 0.000 2.349 76 L HA -0.020 4.320 4.340 -0.000 0.000 0.220 76 L C 3.394 180.222 176.870 -0.070 0.000 1.130 76 L CA 1.602 56.395 54.840 -0.079 0.000 0.791 76 L CB -0.677 41.296 42.059 -0.143 0.000 0.918 76 L HN 0.752 nan 8.230 nan 0.000 0.444 77 A N 0.017 122.853 122.820 0.026 0.000 2.019 77 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 77 A C 2.537 180.166 177.584 0.075 0.000 1.164 77 A CA 1.582 53.701 52.037 0.137 0.000 0.644 77 A CB -0.436 18.686 19.000 0.202 0.000 0.805 77 A HN 0.421 nan 8.150 nan 0.000 0.449 78 A N -0.490 122.344 122.820 0.024 0.000 1.898 78 A HA 0.037 4.357 4.320 -0.000 0.000 0.216 78 A C 2.189 179.758 177.584 -0.025 0.000 1.181 78 A CA 1.566 53.610 52.037 0.013 0.000 0.620 78 A CB -0.927 18.078 19.000 0.007 0.000 0.819 78 A HN 0.359 nan 8.150 nan 0.000 0.442 79 V N -0.506 119.369 119.914 -0.064 0.000 2.250 79 V HA -0.346 3.774 4.120 -0.000 0.000 0.250 79 V C 2.593 178.608 176.094 -0.131 0.000 1.060 79 V CA 2.680 64.922 62.300 -0.097 0.000 1.030 79 V CB -0.621 31.110 31.823 -0.154 0.000 0.643 79 V HN 0.680 nan 8.190 nan 0.000 0.445 80 M N -0.774 118.694 119.600 -0.219 0.000 2.349 80 M HA -0.073 4.407 4.480 -0.000 0.000 0.266 80 M C 2.054 178.231 176.300 -0.205 0.000 1.076 80 M CA 1.497 56.594 55.300 -0.339 0.000 1.126 80 M CB -0.597 31.539 32.600 -0.773 0.000 1.392 80 M HN 0.335 nan 8.290 nan 0.000 0.440 81 Q N -0.357 119.419 119.800 -0.040 0.000 2.045 81 Q HA -0.194 4.146 4.340 -0.000 0.000 0.206 81 Q C 2.110 178.119 176.000 0.014 0.000 0.991 81 Q CA 2.049 57.890 55.803 0.063 0.000 0.851 81 Q CB -0.521 28.265 28.738 0.081 0.000 0.911 81 Q HN 0.680 nan 8.270 nan 0.000 0.418 82 A N 0.892 123.707 122.820 -0.008 0.000 1.940 82 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 82 A C 2.050 179.628 177.584 -0.010 0.000 1.176 82 A CA 1.438 53.471 52.037 -0.007 0.000 0.631 82 A CB -0.390 18.604 19.000 -0.010 0.000 0.814 82 A HN 0.296 nan 8.150 nan 0.000 0.446 83 Q N -0.732 119.051 119.800 -0.029 0.000 2.083 83 Q HA -0.019 4.321 4.340 -0.000 0.000 0.198 83 Q C 2.390 178.385 176.000 -0.008 0.000 0.969 83 Q CA 1.459 57.251 55.803 -0.020 0.000 0.838 83 Q CB -0.741 27.977 28.738 -0.032 0.000 0.900 83 Q HN 0.657 nan 8.270 nan 0.000 0.436 84 A N 1.572 124.385 122.820 -0.011 0.000 2.019 84 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 84 A C 2.319 179.919 177.584 0.026 0.000 1.164 84 A CA 1.700 53.749 52.037 0.020 0.000 0.644 84 A CB -0.511 18.530 19.000 0.069 0.000 0.805 84 A HN 0.458 nan 8.150 nan 0.000 0.449 85 S N -0.331 115.381 115.700 0.021 0.000 2.474 85 S HA 0.016 4.486 4.470 -0.000 0.000 0.235 85 S C 1.472 176.081 174.600 0.014 0.000 0.997 85 S CA 1.135 59.346 58.200 0.019 0.000 0.949 85 S CB -0.480 62.729 63.200 0.016 0.000 0.766 85 S HN 0.478 nan 8.310 nan 0.000 0.517 86 L N 0.280 121.511 121.223 0.013 0.000 2.567 86 L HA 0.399 4.739 4.340 -0.000 0.000 0.225 86 L C 0.070 176.948 176.870 0.013 0.000 1.119 86 L CA 0.103 54.950 54.840 0.011 0.000 0.871 86 L CB -0.085 41.980 42.059 0.011 0.000 1.036 86 L HN 0.268 nan 8.230 nan 0.000 0.459 87 L N -0.137 121.096 121.223 0.016 0.000 2.307 87 L HA 0.334 4.674 4.340 -0.000 0.000 0.284 87 L C 0.521 177.400 176.870 0.015 0.000 1.023 87 L CA -0.449 54.401 54.840 0.017 0.000 0.810 87 L CB 1.840 43.913 42.059 0.023 0.000 1.231 87 L HN 0.044 nan 8.230 nan 0.000 0.423 88 S N -0.178 115.529 115.700 0.013 0.000 2.617 88 S HA 0.143 4.613 4.470 -0.000 0.000 0.269 88 S C 0.501 175.109 174.600 0.012 0.000 1.292 88 S CA -0.720 57.486 58.200 0.011 0.000 1.010 88 S CB 1.469 64.673 63.200 0.008 0.000 0.944 88 S HN 0.596 nan 8.310 nan 0.000 0.536 89 D N 0.914 121.320 120.400 0.010 0.000 2.182 89 D HA -0.086 4.554 4.640 -0.000 0.000 0.201 89 D C 1.268 177.576 176.300 0.012 0.000 0.986 89 D CA 1.264 55.270 54.000 0.010 0.000 0.847 89 D CB -0.318 40.486 40.800 0.007 0.000 0.942 89 D HN 0.615 nan 8.370 nan 0.000 0.467 90 D N 0.546 120.952 120.400 0.010 0.000 2.108 90 D HA -0.143 4.497 4.640 -0.000 0.000 0.190 90 D C 1.549 177.858 176.300 0.014 0.000 0.995 90 D CA 1.070 55.076 54.000 0.010 0.000 0.834 90 D CB -0.310 40.494 40.800 0.006 0.000 0.967 90 D HN 0.162 nan 8.370 nan 0.000 0.446 91 D 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94 N CB -0.220 38.275 38.487 0.014 0.000 0.986 94 N HN 0.395 nan 8.380 nan 0.000 0.428 95 L N 0.789 122.067 121.223 0.093 0.000 2.083 95 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 95 L C 2.507 179.527 176.870 0.251 0.000 1.083 95 L CA 0.732 55.680 54.840 0.179 0.000 0.752 95 L CB -0.375 41.800 42.059 0.192 0.000 0.899 95 L HN 0.225 nan 8.230 nan 0.000 0.433 96 A N -0.136 122.782 122.820 0.163 0.000 1.873 96 A HA -0.158 4.162 4.320 -0.000 0.000 0.215 96 A C 2.528 180.189 177.584 0.129 0.000 1.186 96 A CA 1.596 53.721 52.037 0.147 0.000 0.616 96 A CB -0.750 18.303 19.000 0.087 0.000 0.823 96 A HN 0.386 nan 8.150 nan 0.000 0.442 97 A N -1.358 121.523 122.820 0.102 0.000 1.940 97 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 97 A C 2.150 179.785 177.584 0.085 0.000 1.176 97 A CA 1.836 53.920 52.037 0.078 0.000 0.631 97 A CB -0.804 18.234 19.000 0.064 0.000 0.814 97 A HN 0.787 nan 8.150 nan 0.000 0.446 98 Y N -1.041 119.229 120.300 -0.049 0.000 2.109 98 Y HA -0.211 4.339 4.550 -0.000 0.000 0.285 98 Y C 2.190 177.996 175.900 -0.157 0.000 1.131 98 Y CA 1.820 59.831 58.100 -0.149 0.000 1.121 98 Y CB -0.724 37.572 38.460 -0.272 0.000 0.987 98 Y HN 0.330 nan 8.280 nan 0.000 0.495 99 Y N 0.566 120.791 120.300 -0.125 0.000 2.181 99 Y HA -0.229 4.321 4.550 -0.000 0.000 0.288 99 Y C 3.056 178.855 175.900 -0.169 0.000 1.146 99 Y CA 1.935 59.888 58.100 -0.245 0.000 1.164 99 Y CB -1.031 37.380 38.460 -0.083 0.000 0.982 99 Y HN 0.329 nan 8.280 nan 0.000 0.515 100 S N -1.015 114.720 115.700 0.059 0.000 2.474 100 S HA -0.144 4.326 4.470 -0.000 0.000 0.235 100 S C 1.923 176.514 174.600 -0.016 0.000 0.997 100 S CA 0.947 59.168 58.200 0.034 0.000 0.949 100 S CB -0.798 62.434 63.200 0.053 0.000 0.766 100 S HN 0.460 nan 8.310 nan 0.000 0.517 101 S N 0.999 116.659 115.700 -0.067 0.000 2.527 101 S HA 0.301 4.770 4.470 -0.000 0.000 0.222 101 S C 0.862 175.403 174.600 -0.099 0.000 0.985 101 S CA -0.488 57.670 58.200 -0.069 0.000 0.921 101 S CB -0.660 62.508 63.200 -0.054 0.000 0.772 101 S HN 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