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 2pmz_1_V DATA FIRST_RESID 9 DATA SEQUENCE IDPRIHYLVP KHEVLNIDEA YKILKELGIR PEQLPWIRAS DPVARSINAK DATA SEQUENCE PGDIIRIIRK SQLYGEVVSY RYVI 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 9 I HA 0.000 nan 4.170 nan 0.000 0.000 9 I C 0.000 176.139 176.117 0.036 0.000 0.000 9 I CA 0.000 61.320 61.300 0.033 0.000 0.000 9 I CB 0.000 38.026 38.000 0.044 0.000 0.000 10 D N 5.298 125.700 120.400 0.002 0.000 4.028 10 D HA -0.147 4.493 4.640 -0.000 0.000 0.233 10 D C -1.927 174.341 176.300 -0.054 0.000 1.080 10 D CA 0.306 54.283 54.000 -0.037 0.000 1.181 10 D CB 0.765 41.527 40.800 -0.064 0.000 0.815 10 D HN 0.248 nan 8.370 nan 0.000 0.401 11 P HA -0.103 nan 4.420 nan 0.000 0.212 11 P C 0.059 177.309 177.300 -0.083 0.000 1.180 11 P CA 0.721 63.803 63.100 -0.030 0.000 0.902 11 P CB 0.062 31.744 31.700 -0.031 0.000 0.778 12 R N 0.988 121.413 120.500 -0.125 0.000 2.507 12 R HA 0.135 4.475 4.340 -0.000 0.000 0.341 12 R C 0.441 176.642 176.300 -0.165 0.000 0.960 12 R CA 0.424 56.435 56.100 -0.150 0.000 1.032 12 R CB -0.948 29.239 30.300 -0.188 0.000 0.933 12 R HN 0.317 nan 8.270 nan 0.000 0.418 13 I N 0.115 120.589 120.570 -0.159 0.000 3.794 13 I HA -0.120 4.050 4.170 -0.000 0.000 0.243 13 I C -0.964 175.082 176.117 -0.118 0.000 1.026 13 I CA 0.205 61.375 61.300 -0.217 0.000 1.464 13 I CB -0.200 37.525 38.000 -0.459 0.000 2.304 13 I HN 0.601 nan 8.210 nan 0.000 0.468 14 H N 2.934 122.035 119.070 0.052 0.000 3.513 14 H HA 0.313 4.869 4.556 -0.000 0.000 0.253 14 H C 0.375 175.815 175.328 0.186 0.000 1.514 14 H CA 1.061 57.169 56.048 0.100 0.000 1.565 14 H CB -1.014 28.790 29.762 0.069 0.000 1.776 14 H HN 0.482 nan 8.280 nan 0.000 0.562 15 Y N 0.382 120.747 120.300 0.109 0.000 2.820 15 Y HA -0.448 4.102 4.550 -0.000 0.000 0.471 15 Y C 1.384 177.314 175.900 0.050 0.000 1.152 15 Y CA 1.774 59.915 58.100 0.067 0.000 2.705 15 Y CB -1.365 37.132 38.460 0.062 0.000 1.167 15 Y HN 0.403 nan 8.280 nan 0.000 0.617 16 L N 0.437 121.749 121.223 0.147 0.000 2.700 16 L HA 0.138 4.478 4.340 -0.000 0.000 0.240 16 L C 0.734 177.630 176.870 0.044 0.000 1.162 16 L CA 1.251 56.121 54.840 0.051 0.000 0.874 16 L CB -0.626 41.509 42.059 0.127 0.000 1.001 16 L HN 0.246 nan 8.230 nan 0.000 0.447 17 V N 2.948 122.893 119.914 0.050 0.000 2.304 17 V HA 0.409 4.529 4.120 -0.000 0.000 0.269 17 V C -1.775 174.348 176.094 0.049 0.000 1.036 17 V CA -1.930 60.408 62.300 0.064 0.000 0.840 17 V CB 0.900 32.753 31.823 0.050 0.000 1.036 17 V HN 0.074 nan 8.190 nan 0.000 0.466 18 P HA 0.144 nan 4.420 nan 0.000 0.271 18 P C -0.918 176.471 177.300 0.149 0.000 1.233 18 P CA -0.244 62.900 63.100 0.072 0.000 0.789 18 P CB 0.702 32.434 31.700 0.053 0.000 0.951 19 K N 1.650 122.107 120.400 0.094 0.000 2.316 19 K HA 0.198 4.518 4.320 -0.000 0.000 0.289 19 K C 0.765 177.482 176.600 0.195 0.000 1.070 19 K CA -0.235 56.106 56.287 0.089 0.000 0.928 19 K CB 0.181 32.693 32.500 0.020 0.000 1.039 19 K HN 0.542 nan 8.250 nan 0.000 0.480 20 H N 1.881 120.944 119.070 -0.011 0.000 2.469 20 H HA 0.350 4.906 4.556 -0.000 0.000 0.289 20 H C -0.337 174.994 175.328 0.006 0.000 1.595 20 H CA -0.953 55.093 56.048 -0.004 0.000 1.536 20 H CB 0.843 30.610 29.762 0.010 0.000 1.726 20 H HN 0.491 nan 8.280 nan 0.000 0.794 21 E N -0.101 120.214 120.200 0.192 0.000 2.419 21 E HA 0.140 4.490 4.350 -0.000 0.000 0.285 21 E C -1.735 174.935 176.600 0.118 0.000 1.079 21 E CA -0.413 56.056 56.400 0.114 0.000 0.864 21 E CB 2.449 32.201 29.700 0.086 0.000 1.216 21 E HN 0.173 nan 8.360 nan 0.000 0.428 22 V N 3.071 123.041 119.914 0.094 0.000 2.432 22 V HA 0.269 4.389 4.120 -0.000 0.000 0.275 22 V C 0.245 176.394 176.094 0.091 0.000 1.043 22 V CA -0.553 61.803 62.300 0.093 0.000 0.925 22 V CB 0.541 32.406 31.823 0.070 0.000 0.985 22 V HN 0.519 nan 8.190 nan 0.000 0.466 23 L N 4.422 125.711 121.223 0.109 0.000 2.418 23 L HA 0.217 4.557 4.340 -0.000 0.000 0.274 23 L C 0.525 177.443 176.870 0.081 0.000 1.135 23 L CA 0.040 54.942 54.840 0.103 0.000 0.870 23 L CB 0.087 42.216 42.059 0.116 0.000 1.154 23 L HN 0.608 nan 8.230 nan 0.000 0.462 24 N N 3.436 122.174 118.700 0.063 0.000 2.448 24 N HA 0.160 4.900 4.740 -0.000 0.000 0.250 24 N C 1.056 176.590 175.510 0.040 0.000 1.136 24 N CA -0.245 52.831 53.050 0.043 0.000 0.953 24 N CB 0.421 38.928 38.487 0.033 0.000 1.251 24 N HN 0.440 nan 8.380 nan 0.000 0.502 25 I N 0.769 121.362 120.570 0.038 0.000 3.038 25 I HA -0.521 3.649 4.170 -0.000 0.000 0.218 25 I C 1.921 178.055 176.117 0.028 0.000 0.794 25 I CA 1.731 63.042 61.300 0.020 0.000 1.207 25 I CB -0.484 37.489 38.000 -0.045 0.000 0.952 25 I HN 0.598 nan 8.210 nan 0.000 0.364 26 D N -0.095 120.315 120.400 0.017 0.000 2.117 26 D HA -0.168 4.472 4.640 -0.000 0.000 0.197 26 D C 2.154 178.470 176.300 0.026 0.000 0.987 26 D CA 1.771 55.781 54.000 0.016 0.000 0.829 26 D CB -0.033 40.772 40.800 0.009 0.000 0.961 26 D HN 0.760 nan 8.370 nan 0.000 0.460 27 E N 0.877 121.095 120.200 0.031 0.000 2.060 27 E HA 0.013 4.363 4.350 -0.000 0.000 0.189 27 E C 2.147 178.756 176.600 0.015 0.000 0.974 27 E CA 0.634 57.049 56.400 0.025 0.000 0.808 27 E CB -0.250 29.471 29.700 0.036 0.000 0.768 27 E HN 0.052 nan 8.360 nan 0.000 0.453 28 A N 1.963 124.810 122.820 0.046 0.000 2.106 28 A HA -0.242 4.078 4.320 -0.000 0.000 0.207 28 A C 1.882 179.491 177.584 0.042 0.000 1.226 28 A CA 1.793 53.863 52.037 0.055 0.000 0.783 28 A CB -1.609 17.488 19.000 0.162 0.000 0.826 28 A HN 0.414 nan 8.150 nan 0.000 0.507 29 Y N 0.603 120.861 120.300 -0.070 0.000 2.797 29 Y HA -0.088 4.462 4.550 0.000 0.000 0.307 29 Y C 2.183 178.034 175.900 -0.081 0.000 1.168 29 Y CA 1.468 59.522 58.100 -0.077 0.000 1.388 29 Y CB -0.225 38.205 38.460 -0.050 0.000 0.985 29 Y HN 0.429 nan 8.280 nan 0.000 0.545 30 K N -0.531 119.889 120.400 0.034 0.000 2.284 30 K HA -0.023 4.297 4.320 -0.000 0.000 0.198 30 K C 1.719 178.278 176.600 -0.069 0.000 1.048 30 K CA 0.388 56.670 56.287 -0.007 0.000 0.987 30 K CB 0.135 32.635 32.500 -0.000 0.000 0.800 30 K HN 0.197 nan 8.250 nan 0.000 0.486 31 I N 1.840 122.329 120.570 -0.135 0.000 2.315 31 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 31 I C 2.134 178.118 176.117 -0.222 0.000 1.117 31 I CA 1.039 62.209 61.300 -0.217 0.000 1.404 31 I CB -0.704 37.032 38.000 -0.440 0.000 1.071 31 I HN 0.174 nan 8.210 nan 0.000 0.419 32 L N 0.563 121.639 121.223 -0.245 0.000 2.043 32 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 32 L C 2.527 179.301 176.870 -0.160 0.000 1.075 32 L CA 1.547 56.237 54.840 -0.250 0.000 0.752 32 L CB -0.610 41.246 42.059 -0.338 0.000 0.891 32 L HN 0.187 nan 8.230 nan 0.000 0.432 33 K N -0.007 120.327 120.400 -0.110 0.000 2.015 33 K HA -0.289 4.031 4.320 -0.000 0.000 0.216 33 K C 1.964 178.525 176.600 -0.065 0.000 1.052 33 K CA 2.139 58.385 56.287 -0.069 0.000 0.937 33 K CB -0.260 32.215 32.500 -0.040 0.000 0.719 33 K HN 0.275 nan 8.250 nan 0.000 0.446 34 E N 0.589 120.751 120.200 -0.064 0.000 2.502 34 E HA -0.024 4.326 4.350 -0.000 0.000 0.194 34 E C 0.952 177.519 176.600 -0.054 0.000 1.062 34 E CA 0.057 56.428 56.400 -0.049 0.000 0.867 34 E CB 0.221 29.900 29.700 -0.035 0.000 0.888 34 E HN 0.215 nan 8.360 nan 0.000 0.510 35 L N -0.328 120.848 121.223 -0.078 0.000 2.769 35 L HA 0.294 4.634 4.340 -0.000 0.000 0.240 35 L C 1.049 177.871 176.870 -0.079 0.000 1.163 35 L CA 0.118 54.913 54.840 -0.075 0.000 0.962 35 L CB 0.405 42.406 42.059 -0.098 0.000 1.258 35 L HN 0.296 nan 8.230 nan 0.000 0.513 36 G N 2.294 111.049 108.800 -0.075 0.000 2.449 36 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.304 36 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.304 36 G C 0.007 174.853 174.900 -0.090 0.000 0.962 36 G CA 1.199 46.256 45.100 -0.072 0.000 0.943 36 G HN 0.461 nan 8.290 nan 0.000 0.514 37 I N -4.758 115.737 120.570 -0.126 0.000 3.074 37 I HA 0.991 5.161 4.170 -0.000 0.000 0.310 37 I C -0.285 175.700 176.117 -0.220 0.000 1.153 37 I CA -2.706 58.499 61.300 -0.158 0.000 0.993 37 I CB 1.497 39.399 38.000 -0.164 0.000 1.237 37 I HN -0.072 nan 8.210 nan 0.000 0.443 38 R N 1.856 122.200 120.500 -0.261 0.000 2.856 38 R HA 0.652 4.992 4.340 -0.000 0.000 0.258 38 R C -2.038 173.960 176.300 -0.503 0.000 1.066 38 R CA -2.114 53.781 56.100 -0.341 0.000 1.045 38 R CB 0.674 30.817 30.300 -0.262 0.000 1.178 38 R HN 0.370 nan 8.270 nan 0.000 0.499 39 P HA -0.174 nan 4.420 nan 0.000 0.218 39 P C -0.023 176.409 177.300 -1.447 0.000 1.146 39 P CA 1.317 63.849 63.100 -0.946 0.000 0.813 39 P CB 0.277 31.535 31.700 -0.737 0.000 0.778 40 E N 0.143 119.755 120.200 -0.980 0.000 2.033 40 E HA -0.199 4.151 4.350 -0.000 0.000 0.199 40 E C 1.014 176.970 176.600 -1.074 0.000 1.011 40 E CA 0.896 56.755 56.400 -0.903 0.000 0.815 40 E CB -0.515 28.955 29.700 -0.384 0.000 0.755 40 E HN 0.506 nan 8.360 nan 0.000 0.451 41 Q N 1.295 120.721 119.800 -0.624 0.000 2.456 41 Q HA 0.450 4.790 4.340 -0.000 0.000 0.234 41 Q C -0.932 174.870 176.000 -0.329 0.000 1.061 41 Q CA -0.593 54.980 55.803 -0.382 0.000 0.896 41 Q CB 0.282 28.918 28.738 -0.169 0.000 1.233 41 Q HN 0.069 nan 8.270 nan 0.000 0.506 42 L N -0.675 120.373 121.223 -0.291 0.000 3.020 42 L HA 0.502 4.842 4.340 -0.000 0.000 0.273 42 L C -2.524 174.378 176.870 0.053 0.000 1.018 42 L CA -2.130 52.629 54.840 -0.134 0.000 0.950 42 L CB -0.307 41.620 42.059 -0.220 0.000 1.510 42 L HN 0.083 nan 8.230 nan 0.000 0.404 43 P HA -0.217 nan 4.420 nan 0.000 0.222 43 P C -0.449 177.066 177.300 0.360 0.000 1.157 43 P CA 2.449 65.656 63.100 0.180 0.000 0.905 43 P CB -0.004 31.762 31.700 0.111 0.000 0.792 44 W N -2.499 118.848 121.300 0.080 0.000 3.078 44 W HA -0.132 4.528 4.660 -0.000 0.000 0.455 44 W C -0.720 175.861 176.519 0.102 0.000 1.789 44 W CA -0.414 57.014 57.345 0.138 0.000 0.459 44 W CB -1.250 28.277 29.460 0.111 0.000 2.859 44 W HN -0.083 nan 8.180 nan 0.000 0.416 45 I N 3.981 124.848 120.570 0.494 0.000 2.752 45 I HA 0.407 4.577 4.170 -0.000 0.000 0.295 45 I C -0.135 176.113 176.117 0.220 0.000 1.219 45 I CA -1.015 60.441 61.300 0.259 0.000 1.030 45 I CB 1.519 39.623 38.000 0.173 0.000 1.259 45 I HN 0.274 nan 8.210 nan 0.000 0.423 46 R N 4.352 124.929 120.500 0.129 0.000 2.340 46 R HA 0.455 4.795 4.340 -0.000 0.000 0.300 46 R C 0.620 176.961 176.300 0.069 0.000 1.069 46 R CA 0.606 56.755 56.100 0.083 0.000 0.984 46 R CB 1.624 31.949 30.300 0.042 0.000 1.003 46 R HN 0.884 nan 8.270 nan 0.000 0.459 47 A N 2.770 125.618 122.820 0.047 0.000 1.902 47 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 47 A C 1.695 179.298 177.584 0.032 0.000 1.181 47 A CA 1.673 53.729 52.037 0.031 0.000 0.623 47 A CB -0.222 18.784 19.000 0.011 0.000 0.818 47 A HN 0.738 nan 8.150 nan 0.000 0.443 48 S N 0.529 116.245 115.700 0.027 0.000 2.641 48 S HA -0.043 4.427 4.470 -0.000 0.000 0.239 48 S C 0.390 175.007 174.600 0.029 0.000 0.972 48 S CA 0.373 58.587 58.200 0.023 0.000 0.954 48 S CB -0.683 62.527 63.200 0.017 0.000 0.767 48 S HN 0.611 nan 8.310 nan 0.000 0.539 49 D N 1.907 122.332 120.400 0.042 0.000 2.400 49 D HA 0.057 4.697 4.640 -0.000 0.000 0.238 49 D C -1.097 175.227 176.300 0.040 0.000 1.157 49 D CA -1.569 52.462 54.000 0.051 0.000 0.889 49 D CB 0.733 41.580 40.800 0.080 0.000 1.199 49 D HN 0.040 nan 8.370 nan 0.000 0.436 50 P HA -0.048 nan 4.420 nan 0.000 0.231 50 P C 0.848 178.154 177.300 0.010 0.000 1.168 50 P CA 0.491 63.605 63.100 0.024 0.000 0.779 50 P CB 0.486 32.202 31.700 0.028 0.000 0.844 51 V N -0.224 119.698 119.914 0.014 0.000 3.125 51 V HA 0.110 4.230 4.120 -0.000 0.000 0.249 51 V C 2.679 178.767 176.094 -0.010 0.000 1.113 51 V CA 1.457 63.734 62.300 -0.039 0.000 1.106 51 V CB -0.973 30.784 31.823 -0.109 0.000 0.768 51 V HN 0.060 nan 8.190 nan 0.000 0.468 52 A N 0.628 123.476 122.820 0.046 0.000 1.911 52 A HA -0.071 4.249 4.320 -0.000 0.000 0.212 52 A C 2.286 179.888 177.584 0.030 0.000 1.189 52 A CA 1.134 53.206 52.037 0.057 0.000 0.639 52 A CB -0.458 18.589 19.000 0.079 0.000 0.839 52 A HN 0.392 nan 8.150 nan 0.000 0.449 53 R N -0.202 120.314 120.500 0.025 0.000 2.355 53 R HA -0.061 4.279 4.340 -0.000 0.000 0.219 53 R C 1.710 178.015 176.300 0.008 0.000 1.107 53 R CA 1.315 57.425 56.100 0.016 0.000 1.021 53 R CB -0.171 30.139 30.300 0.016 0.000 0.852 53 R HN 0.500 nan 8.270 nan 0.000 0.475 54 S N 0.486 116.187 115.700 0.003 0.000 2.582 54 S HA 0.044 4.514 4.470 -0.000 0.000 0.159 54 S C 0.555 175.151 174.600 -0.008 0.000 0.918 54 S CA -0.283 57.911 58.200 -0.010 0.000 1.287 54 S CB -0.059 63.122 63.200 -0.032 0.000 0.667 54 S HN 0.251 nan 8.310 nan 0.000 0.462 55 I N 4.247 124.808 120.570 -0.016 0.000 2.992 55 I HA 0.016 4.186 4.170 -0.000 0.000 0.309 55 I C -0.315 175.809 176.117 0.012 0.000 1.170 55 I CA -0.027 61.270 61.300 -0.005 0.000 1.862 55 I CB -1.687 36.307 38.000 -0.010 0.000 1.579 55 I HN 0.291 nan 8.210 nan 0.000 0.885 56 N N 6.032 124.738 118.700 0.009 0.000 2.998 56 N HA -0.216 4.524 4.740 -0.000 0.000 0.310 56 N C -0.198 175.325 175.510 0.022 0.000 1.111 56 N CA 0.988 54.046 53.050 0.013 0.000 0.815 56 N CB -0.053 38.441 38.487 0.010 0.000 0.986 56 N HN 0.669 nan 8.380 nan 0.000 0.616 57 A N 3.256 126.091 122.820 0.025 0.000 2.271 57 A HA 0.350 4.670 4.320 -0.000 0.000 0.317 57 A C 0.358 177.953 177.584 0.019 0.000 1.245 57 A CA -0.649 51.408 52.037 0.033 0.000 0.857 57 A CB 1.104 20.134 19.000 0.049 0.000 1.175 57 A HN 0.373 nan 8.150 nan 0.000 0.512 58 K N 2.844 123.254 120.400 0.016 0.000 2.183 58 K HA 0.367 4.687 4.320 -0.000 0.000 0.274 58 K C -2.677 173.908 176.600 -0.024 0.000 1.009 58 K CA -1.744 54.543 56.287 0.000 0.000 0.888 58 K CB 1.330 33.834 32.500 0.007 0.000 1.078 58 K HN 0.337 nan 8.250 nan 0.000 0.459 59 P HA 0.003 nan 4.420 nan 0.000 0.263 59 P C 0.283 177.498 177.300 -0.141 0.000 1.276 59 P CA 0.645 63.659 63.100 -0.142 0.000 0.986 59 P CB 0.292 31.927 31.700 -0.107 0.000 1.105 60 G N 2.683 111.392 108.800 -0.151 0.000 3.211 60 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.202 60 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.202 60 G C -0.175 174.859 174.900 0.223 0.000 1.035 60 G CA -0.467 44.675 45.100 0.071 0.000 0.846 60 G HN 0.407 nan 8.290 nan 0.000 0.464 61 D N 3.738 124.215 120.400 0.128 0.000 2.522 61 D HA 0.292 4.932 4.640 -0.000 0.000 0.218 61 D C 1.507 177.894 176.300 0.145 0.000 1.149 61 D CA -0.262 53.829 54.000 0.152 0.000 0.981 61 D CB 0.454 41.306 40.800 0.088 0.000 1.041 61 D HN 0.593 nan 8.370 nan 0.000 0.518 62 I N -0.485 120.197 120.570 0.186 0.000 3.017 62 I HA -0.082 4.088 4.170 -0.000 0.000 0.310 62 I C 0.157 176.370 176.117 0.160 0.000 1.220 62 I CA 0.175 61.577 61.300 0.170 0.000 1.450 62 I CB -0.235 37.829 38.000 0.107 0.000 1.317 62 I HN -0.024 nan 8.210 nan 0.000 0.570 63 I N 6.042 126.711 120.570 0.164 0.000 2.532 63 I HA 0.326 4.495 4.170 -0.000 0.000 0.292 63 I C 1.021 177.257 176.117 0.198 0.000 1.014 63 I CA -0.092 61.300 61.300 0.153 0.000 1.340 63 I CB 0.432 38.501 38.000 0.115 0.000 1.422 63 I HN 0.570 nan 8.210 nan 0.000 0.528 64 R N 6.176 126.780 120.500 0.173 0.000 2.666 64 R HA 0.368 4.708 4.340 -0.000 0.000 0.275 64 R C -1.130 175.135 176.300 -0.058 0.000 1.266 64 R CA -0.730 55.454 56.100 0.140 0.000 1.401 64 R CB -0.138 30.308 30.300 0.245 0.000 1.145 64 R HN 0.432 nan 8.270 nan 0.000 0.581 65 I N 4.138 124.584 120.570 -0.207 0.000 2.692 65 I HA 0.080 4.250 4.170 -0.000 0.000 0.284 65 I C 0.805 176.812 176.117 -0.184 0.000 1.159 65 I CA 0.229 61.402 61.300 -0.211 0.000 1.423 65 I CB 0.669 38.479 38.000 -0.318 0.000 1.380 65 I HN 0.437 nan 8.210 nan 0.000 0.580 66 I N 6.081 126.603 120.570 -0.080 0.000 2.796 66 I HA 0.244 4.414 4.170 -0.000 0.000 0.279 66 I C 0.013 176.114 176.117 -0.027 0.000 1.289 66 I CA -0.700 60.565 61.300 -0.059 0.000 1.021 66 I CB 0.119 38.102 38.000 -0.028 0.000 1.414 66 I HN 0.654 nan 8.210 nan 0.000 0.562 67 R N 3.447 123.923 120.500 -0.040 0.000 2.577 67 R HA 0.532 4.872 4.340 -0.000 0.000 0.269 67 R C -0.549 175.743 176.300 -0.014 0.000 1.084 67 R CA -0.726 55.362 56.100 -0.020 0.000 1.163 67 R CB 1.143 31.426 30.300 -0.029 0.000 1.100 67 R HN 0.222 nan 8.270 nan 0.000 0.547 68 K N 0.461 120.852 120.400 -0.015 0.000 2.090 68 K HA 0.268 4.588 4.320 -0.000 0.000 0.249 68 K C -0.454 176.148 176.600 0.004 0.000 0.995 68 K CA -0.621 55.661 56.287 -0.008 0.000 0.914 68 K CB 1.672 34.158 32.500 -0.023 0.000 1.057 68 K HN 0.549 nan 8.250 nan 0.000 0.462 69 S N 0.187 115.903 115.700 0.025 0.000 2.570 69 S HA 0.172 4.642 4.470 -0.000 0.000 0.286 69 S C -0.256 174.366 174.600 0.037 0.000 1.099 69 S CA -0.621 57.602 58.200 0.040 0.000 0.913 69 S CB 1.518 64.771 63.200 0.090 0.000 1.085 69 S HN 0.607 nan 8.310 nan 0.000 0.480 70 Q N 2.283 122.100 119.800 0.029 0.000 2.282 70 Q HA 0.383 4.723 4.340 -0.000 0.000 0.206 70 Q C 0.932 176.954 176.000 0.038 0.000 0.878 70 Q CA 0.218 56.036 55.803 0.025 0.000 0.944 70 Q CB 0.289 29.035 28.738 0.013 0.000 1.100 70 Q HN 0.621 nan 8.270 nan 0.000 0.509 71 L N -1.782 119.473 121.223 0.054 0.000 2.537 71 L HA 0.181 4.521 4.340 -0.000 0.000 0.224 71 L C 1.357 178.321 176.870 0.157 0.000 1.065 71 L CA 0.487 55.365 54.840 0.062 0.000 0.860 71 L CB 0.248 42.313 42.059 0.010 0.000 1.086 71 L HN 0.216 nan 8.230 nan 0.000 0.482 72 Y N -0.682 119.611 120.300 -0.012 0.000 2.697 72 Y HA 0.286 4.836 4.550 0.000 0.000 0.268 72 Y C 1.729 177.623 175.900 -0.011 0.000 1.092 72 Y CA 0.374 58.467 58.100 -0.011 0.000 1.304 72 Y CB 1.459 39.911 38.460 -0.014 0.000 1.446 72 Y HN 0.068 nan 8.280 nan 0.000 0.491 73 G N 0.209 109.068 108.800 0.099 0.000 2.935 73 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.213 73 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.213 73 G C -0.304 174.592 174.900 -0.007 0.000 0.984 73 G CA -0.043 45.055 45.100 -0.003 0.000 0.790 73 G HN 0.291 nan 8.290 nan 0.000 0.538 74 E N -1.758 118.464 120.200 0.036 0.000 2.352 74 E HA 0.399 4.749 4.350 -0.000 0.000 0.278 74 E C -1.803 174.864 176.600 0.112 0.000 1.197 74 E CA -0.534 55.885 56.400 0.032 0.000 0.931 74 E CB 1.703 31.393 29.700 -0.016 0.000 1.237 74 E HN 0.512 nan 8.360 nan 0.000 0.417 75 V N 1.243 121.202 119.914 0.075 0.000 2.891 75 V HA 0.388 4.508 4.120 -0.000 0.000 0.304 75 V C -0.286 175.801 176.094 -0.011 0.000 1.171 75 V CA -0.896 61.461 62.300 0.095 0.000 0.943 75 V CB 1.712 33.574 31.823 0.065 0.000 1.037 75 V HN 0.497 nan 8.190 nan 0.000 0.427 76 V N 2.051 121.945 119.914 -0.033 0.000 2.997 76 V HA 0.925 5.045 4.120 -0.000 0.000 0.311 76 V C 0.365 176.277 176.094 -0.304 0.000 1.066 76 V CA -0.141 62.050 62.300 -0.181 0.000 1.039 76 V CB 1.632 33.366 31.823 -0.148 0.000 1.081 76 V HN 1.057 nan 8.190 nan 0.000 0.467 77 S N 0.036 115.345 115.700 -0.652 0.000 2.643 77 S HA 0.710 5.180 4.470 -0.000 0.000 0.266 77 S C -2.115 171.855 174.600 -1.050 0.000 1.130 77 S CA -0.525 57.299 58.200 -0.626 0.000 0.817 77 S CB 1.137 64.180 63.200 -0.261 0.000 1.107 77 S HN 0.576 nan 8.310 nan 0.000 0.471 78 Y N 0.233 120.514 120.300 -0.031 0.000 2.715 78 Y HA 0.766 5.316 4.550 -0.000 0.000 0.331 78 Y C 0.938 176.829 175.900 -0.016 0.000 1.197 78 Y CA -1.023 57.059 58.100 -0.030 0.000 1.079 78 Y CB 1.006 39.445 38.460 -0.035 0.000 1.298 78 Y HN 0.584 nan 8.280 nan 0.000 0.477 79 R N -1.124 119.484 120.500 0.180 0.000 2.876 79 R HA 0.400 4.740 4.340 -0.000 0.000 0.096 79 R C -0.512 175.912 176.300 0.206 0.000 0.685 79 R CA -0.188 56.008 56.100 0.161 0.000 0.490 79 R CB 0.105 30.480 30.300 0.125 0.000 0.464 79 R HN 0.919 nan 8.270 nan 0.000 0.332 80 Y N -1.068 119.250 120.300 0.029 0.000 3.151 80 Y HA 0.139 4.689 4.550 -0.000 0.000 0.174 80 Y C -1.009 174.919 175.900 0.047 0.000 1.019 80 Y CA 0.258 58.330 58.100 -0.046 0.000 1.749 80 Y CB 0.733 39.011 38.460 -0.302 0.000 1.366 80 Y HN 0.093 nan 8.280 nan 0.000 0.326 81 V N 2.740 122.646 119.914 -0.014 0.000 3.362 81 V HA -0.117 4.003 4.120 -0.000 0.000 0.483 81 V C -0.995 174.941 176.094 -0.263 0.000 0.682 81 V CA 0.023 62.267 62.300 -0.093 0.000 2.028 81 V CB -0.748 31.012 31.823 -0.105 0.000 2.476 81 V HN 0.429 nan 8.190 nan 0.000 0.502 82 I N 0.000 120.537 120.570 -0.055 0.000 0.000 82 I HA 0.000 4.170 4.170 -0.000 0.000 0.000 82 I CA 0.000 61.286 61.300 -0.024 0.000 0.000 82 I CB 0.000 38.090 38.000 0.150 0.000 0.000 82 I HN 0.000 nan 8.210 nan 0.000 0.000