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 3kzi_1_E DATA FIRST_RESID 8 DATA SEQUENCE RPFSDIITSV RYWVIHSITI PALFIAGWLF VSTGLAYDVF GTPRPDSYYA DATA SEQUENCE QEQRSIPLVT DRFEAKQQVE TFLEQLK 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 8 R HA 0.000 nan 4.340 nan 0.000 0.000 8 R C 0.000 176.157 176.300 -0.238 0.000 0.000 8 R CA 0.000 55.999 56.100 -0.167 0.000 0.000 8 R CB 0.000 30.221 30.300 -0.131 0.000 0.000 9 P HA -0.116 nan 4.420 nan 0.000 0.231 9 P C 0.346 177.588 177.300 -0.097 0.000 1.048 9 P CA 0.492 63.521 63.100 -0.119 0.000 0.925 9 P CB -0.152 31.520 31.700 -0.048 0.000 0.852 10 F N 1.531 121.443 119.950 -0.063 0.000 2.065 10 F HA -0.384 4.143 4.527 0.000 0.000 0.290 10 F C 2.517 178.244 175.800 -0.122 0.000 1.079 10 F CA 2.342 60.282 58.000 -0.099 0.000 1.261 10 F CB -1.523 37.424 39.000 -0.088 0.000 0.968 10 F HN 0.254 nan 8.300 nan 0.000 0.496 11 S N -0.279 115.490 115.700 0.115 0.000 2.378 11 S HA -0.296 4.174 4.470 0.000 0.000 0.229 11 S C 1.745 176.340 174.600 -0.008 0.000 1.052 11 S CA 1.762 59.984 58.200 0.036 0.000 1.084 11 S CB -0.637 62.584 63.200 0.034 0.000 0.950 11 S HN 0.451 nan 8.310 nan 0.000 0.440 12 D N 1.136 121.525 120.400 -0.019 0.000 2.104 12 D HA -0.072 4.569 4.640 0.000 0.000 0.194 12 D C 1.971 178.232 176.300 -0.065 0.000 0.994 12 D CA 1.128 55.109 54.000 -0.032 0.000 0.830 12 D CB -0.343 40.436 40.800 -0.035 0.000 0.959 12 D HN 0.401 nan 8.370 nan 0.000 0.452 13 I N 1.074 121.581 120.570 -0.105 0.000 2.179 13 I HA -0.209 3.961 4.170 0.000 0.000 0.242 13 I C 2.114 177.966 176.117 -0.442 0.000 1.088 13 I CA 0.566 61.761 61.300 -0.174 0.000 1.357 13 I CB -0.198 37.715 38.000 -0.145 0.000 1.051 13 I HN -0.029 nan 8.210 nan 0.000 0.409 14 I N 0.829 121.112 120.570 -0.478 0.000 3.083 14 I HA -0.149 4.021 4.170 0.000 0.000 0.273 14 I C 1.913 177.864 176.117 -0.276 0.000 1.297 14 I CA 1.461 62.344 61.300 -0.696 0.000 1.452 14 I CB -1.499 36.303 38.000 -0.331 0.000 1.078 14 I HN 0.280 nan 8.210 nan 0.000 0.484 15 T N -0.509 113.978 114.554 -0.112 0.000 2.969 15 T HA 0.046 4.396 4.350 0.000 0.000 0.250 15 T C 0.994 175.773 174.700 0.131 0.000 1.021 15 T CA 0.093 62.258 62.100 0.108 0.000 1.003 15 T CB 0.128 69.038 68.868 0.069 0.000 1.040 15 T HN 0.430 nan 8.240 nan 0.000 0.492 16 S N 2.341 118.055 115.700 0.023 0.000 2.515 16 S HA 0.109 4.579 4.470 0.000 0.000 0.285 16 S C 1.455 176.151 174.600 0.160 0.000 1.265 16 S CA -0.599 57.645 58.200 0.073 0.000 1.079 16 S CB 0.684 63.908 63.200 0.040 0.000 0.877 16 S HN 0.069 nan 8.310 nan 0.000 0.493 17 V N 3.952 123.986 119.914 0.199 0.000 2.720 17 V HA -0.145 3.976 4.120 0.000 0.000 0.256 17 V C 2.878 179.097 176.094 0.209 0.000 1.082 17 V CA 1.777 64.236 62.300 0.264 0.000 1.101 17 V CB -1.077 30.855 31.823 0.182 0.000 0.693 17 V HN 0.890 nan 8.190 nan 0.000 0.479 18 R N -0.490 120.091 120.500 0.135 0.000 2.070 18 R HA -0.210 4.130 4.340 0.000 0.000 0.233 18 R C 2.320 178.677 176.300 0.094 0.000 1.137 18 R CA 2.222 58.378 56.100 0.095 0.000 0.945 18 R CB -0.630 29.708 30.300 0.063 0.000 0.845 18 R HN 0.594 nan 8.270 nan 0.000 0.430 19 Y N -0.000 120.270 120.300 -0.049 0.000 2.030 19 Y HA -0.344 4.206 4.550 0.000 0.000 0.272 19 Y C 2.072 177.947 175.900 -0.042 0.000 1.185 19 Y CA 2.604 60.622 58.100 -0.136 0.000 1.120 19 Y CB -0.875 37.286 38.460 -0.498 0.000 0.955 19 Y HN 0.150 nan 8.280 nan 0.000 0.495 20 W N -0.868 120.617 121.300 0.310 0.000 2.363 20 W HA -0.169 4.491 4.660 0.000 0.000 0.296 20 W C 2.425 178.980 176.519 0.060 0.000 1.212 20 W CA 1.122 58.584 57.345 0.194 0.000 1.260 20 W CB -0.789 28.793 29.460 0.203 0.000 1.131 20 W HN -0.134 nan 8.180 nan 0.000 0.530 21 V N 0.963 121.029 119.914 0.253 0.000 2.568 21 V HA -0.311 3.809 4.120 0.000 0.000 0.253 21 V C 1.708 177.823 176.094 0.035 0.000 1.072 21 V CA 1.662 64.038 62.300 0.127 0.000 1.084 21 V CB -0.667 31.210 31.823 0.091 0.000 0.676 21 V HN 0.227 nan 8.190 nan 0.000 0.469 22 I N -0.944 119.604 120.570 -0.037 0.000 2.364 22 I HA -0.095 4.075 4.170 0.000 0.000 0.241 22 I C 2.346 178.295 176.117 -0.279 0.000 1.082 22 I CA 1.218 62.405 61.300 -0.188 0.000 1.401 22 I CB -0.565 37.252 38.000 -0.304 0.000 1.126 22 I HN 0.262 nan 8.210 nan 0.000 0.429 23 H N 0.648 119.551 119.070 -0.278 0.000 2.524 23 H HA -0.057 4.499 4.556 0.000 0.000 0.282 23 H C 2.429 177.775 175.328 0.030 0.000 1.016 23 H CA 1.253 57.184 56.048 -0.195 0.000 1.270 23 H CB -0.143 29.344 29.762 -0.458 0.000 1.394 23 H HN 0.330 nan 8.280 nan 0.000 0.568 24 S N -0.116 115.700 115.700 0.193 0.000 2.447 24 S HA -0.096 4.374 4.470 0.000 0.000 0.233 24 S C 1.857 176.502 174.600 0.075 0.000 1.006 24 S CA 1.027 59.329 58.200 0.170 0.000 0.957 24 S CB -0.270 63.021 63.200 0.152 0.000 0.773 24 S HN 0.404 nan 8.310 nan 0.000 0.507 25 I N 2.189 122.775 120.570 0.027 0.000 2.512 25 I HA -0.064 4.106 4.170 0.000 0.000 0.247 25 I C 3.091 179.200 176.117 -0.013 0.000 1.094 25 I CA 1.217 62.513 61.300 -0.006 0.000 1.427 25 I CB -1.165 36.814 38.000 -0.036 0.000 1.149 25 I HN 0.429 nan 8.210 nan 0.000 0.438 26 T N 0.679 115.193 114.554 -0.066 0.000 2.652 26 T HA -0.167 4.183 4.350 0.000 0.000 0.267 26 T C 1.919 176.639 174.700 0.032 0.000 1.039 26 T CA 1.338 63.397 62.100 -0.068 0.000 1.153 26 T CB -0.848 67.888 68.868 -0.221 0.000 0.863 26 T HN 0.196 nan 8.240 nan 0.000 0.428 27 I N 2.284 122.911 120.570 0.095 0.000 2.069 27 I HA -0.104 4.066 4.170 0.000 0.000 0.237 27 I C -0.369 175.843 176.117 0.157 0.000 1.053 27 I CA 1.642 63.037 61.300 0.159 0.000 1.311 27 I CB -1.328 36.798 38.000 0.210 0.000 1.030 27 I HN 0.247 nan 8.210 nan 0.000 0.398 28 P HA -0.174 nan 4.420 nan 0.000 0.219 28 P C 1.341 178.724 177.300 0.138 0.000 1.146 28 P CA 1.680 64.834 63.100 0.089 0.000 0.808 28 P CB -0.060 31.645 31.700 0.007 0.000 0.779 29 A N -0.224 122.654 122.820 0.097 0.000 1.841 29 A HA -0.211 4.109 4.320 0.000 0.000 0.216 29 A C 2.199 179.853 177.584 0.117 0.000 1.199 29 A CA 1.638 53.723 52.037 0.080 0.000 0.621 29 A CB -1.655 17.367 19.000 0.037 0.000 0.835 29 A HN 0.095 nan 8.150 nan 0.000 0.445 30 L N -2.153 119.141 121.223 0.117 0.000 2.013 30 L HA -0.235 4.105 4.340 0.000 0.000 0.212 30 L C 2.524 179.493 176.870 0.166 0.000 1.073 30 L CA 1.994 56.902 54.840 0.113 0.000 0.753 30 L CB -0.608 41.513 42.059 0.104 0.000 0.890 30 L HN 0.542 nan 8.230 nan 0.000 0.432 31 F N 0.930 120.931 119.950 0.086 0.000 2.026 31 F HA -0.294 4.234 4.527 0.000 0.000 0.296 31 F C 2.406 178.306 175.800 0.167 0.000 1.133 31 F CA 1.950 60.026 58.000 0.127 0.000 1.188 31 F CB -0.177 38.892 39.000 0.115 0.000 0.968 31 F HN -0.124 nan 8.300 nan 0.000 0.476 32 I N 0.316 121.165 120.570 0.465 0.000 2.399 32 I HA -0.363 3.807 4.170 0.000 0.000 0.254 32 I C 2.537 178.794 176.117 0.234 0.000 1.146 32 I CA 1.007 62.489 61.300 0.303 0.000 1.412 32 I CB -1.065 37.018 38.000 0.138 0.000 1.076 32 I HN 0.300 nan 8.210 nan 0.000 0.432 33 A N 1.266 124.189 122.820 0.172 0.000 1.832 33 A HA -0.078 4.242 4.320 0.000 0.000 0.214 33 A C 2.523 180.197 177.584 0.151 0.000 1.200 33 A CA 1.791 53.903 52.037 0.125 0.000 0.610 33 A CB -1.524 17.513 19.000 0.062 0.000 0.842 33 A HN 0.413 nan 8.150 nan 0.000 0.444 34 G N -1.265 107.594 108.800 0.098 0.000 2.440 34 G HA2 -0.316 3.644 3.960 0.000 0.000 0.218 34 G HA3 -0.316 3.644 3.960 0.000 0.000 0.218 34 G C 1.465 176.463 174.900 0.163 0.000 1.154 34 G CA 1.069 46.230 45.100 0.103 0.000 0.767 34 G HN 0.633 nan 8.290 nan 0.000 0.552 35 W N 1.349 122.614 121.300 -0.058 0.000 2.315 35 W HA -0.111 4.549 4.660 0.000 0.000 0.323 35 W C 2.255 178.795 176.519 0.035 0.000 1.233 35 W CA 1.461 58.787 57.345 -0.032 0.000 1.267 35 W CB -0.836 28.645 29.460 0.034 0.000 1.160 35 W HN 0.220 nan 8.180 nan 0.000 0.474 36 L N -0.007 121.515 121.223 0.499 0.000 2.127 36 L HA -0.280 4.060 4.340 0.000 0.000 0.211 36 L C 2.632 179.644 176.870 0.237 0.000 1.089 36 L CA 1.712 56.760 54.840 0.348 0.000 0.757 36 L CB -1.265 40.942 42.059 0.247 0.000 0.899 36 L HN -0.085 nan 8.230 nan 0.000 0.434 37 F N 0.294 120.272 119.950 0.047 0.000 2.120 37 F HA -0.225 4.303 4.527 0.000 0.000 0.300 37 F C 2.129 177.886 175.800 -0.073 0.000 1.095 37 F CA 1.607 59.602 58.000 -0.008 0.000 1.249 37 F CB -0.385 38.608 39.000 -0.010 0.000 0.995 37 F HN -0.225 nan 8.300 nan 0.000 0.480 38 V N -0.103 119.702 119.914 -0.183 0.000 2.300 38 V HA -0.187 3.933 4.120 0.000 0.000 0.241 38 V C 2.579 178.500 176.094 -0.288 0.000 1.034 38 V CA 1.702 63.760 62.300 -0.404 0.000 1.021 38 V CB -0.965 30.617 31.823 -0.402 0.000 0.662 38 V HN 0.498 nan 8.190 nan 0.000 0.458 39 S N 1.012 116.614 115.700 -0.163 0.000 2.465 39 S HA -0.198 4.272 4.470 0.000 0.000 0.241 39 S C 1.707 176.330 174.600 0.037 0.000 1.000 39 S CA 1.748 59.934 58.200 -0.022 0.000 0.964 39 S CB -0.828 62.481 63.200 0.181 0.000 0.763 39 S HN 0.766 nan 8.310 nan 0.000 0.512 40 T N -3.344 111.223 114.554 0.022 0.000 3.086 40 T HA 0.518 4.868 4.350 0.000 0.000 0.250 40 T C 1.556 176.262 174.700 0.010 0.000 1.074 40 T CA 0.508 62.633 62.100 0.042 0.000 0.988 40 T CB -0.249 68.662 68.868 0.072 0.000 0.988 40 T HN 1.106 nan 8.240 nan 0.000 0.530 41 G N 1.177 109.945 108.800 -0.052 0.000 2.189 41 G HA2 -0.308 3.652 3.960 0.000 0.000 0.267 41 G HA3 -0.308 3.652 3.960 0.000 0.000 0.267 41 G C 0.597 175.455 174.900 -0.069 0.000 0.975 41 G CA 0.541 45.639 45.100 -0.003 0.000 0.644 41 G HN 0.578 nan 8.290 nan 0.000 0.537 42 L N 0.861 122.004 121.223 -0.133 0.000 2.017 42 L HA 0.348 4.688 4.340 0.000 0.000 0.208 42 L C 3.060 179.762 176.870 -0.280 0.000 1.073 42 L CA 3.051 57.829 54.840 -0.104 0.000 0.745 42 L CB -0.955 41.138 42.059 0.057 0.000 0.894 42 L HN 0.699 nan 8.230 nan 0.000 0.432 43 A N -1.184 121.163 122.820 -0.789 0.000 1.958 43 A HA -0.304 4.016 4.320 0.000 0.000 0.221 43 A C 2.148 179.590 177.584 -0.237 0.000 1.178 43 A CA 2.219 53.725 52.037 -0.885 0.000 0.642 43 A CB -1.235 17.030 19.000 -1.225 0.000 0.816 43 A HN 0.582 nan 8.150 nan 0.000 0.453 44 Y N 0.657 120.862 120.300 -0.158 0.000 2.207 44 Y HA -0.180 4.370 4.550 0.000 0.000 0.287 44 Y C 2.129 177.998 175.900 -0.051 0.000 1.156 44 Y CA 1.323 59.380 58.100 -0.072 0.000 1.182 44 Y CB -0.341 38.064 38.460 -0.092 0.000 0.979 44 Y HN 0.409 nan 8.280 nan 0.000 0.521 45 D N -1.176 119.263 120.400 0.065 0.000 2.271 45 D HA -0.048 4.592 4.640 0.000 0.000 0.206 45 D C 2.200 178.458 176.300 -0.071 0.000 0.967 45 D CA 0.812 54.817 54.000 0.009 0.000 0.867 45 D CB -0.073 40.728 40.800 0.003 0.000 0.960 45 D HN 0.205 nan 8.370 nan 0.000 0.509 46 V N 0.295 120.104 119.914 -0.175 0.000 2.759 46 V HA -0.146 3.974 4.120 0.000 0.000 0.256 46 V C 1.126 176.817 176.094 -0.671 0.000 1.080 46 V CA 1.217 63.247 62.300 -0.451 0.000 1.101 46 V CB -0.439 30.999 31.823 -0.641 0.000 0.698 46 V HN 0.074 nan 8.190 nan 0.000 0.477 47 F N -0.280 119.692 119.950 0.036 0.000 2.775 47 F HA 0.531 5.058 4.527 0.000 0.000 0.313 47 F C 1.712 177.528 175.800 0.026 0.000 1.121 47 F CA 0.017 58.036 58.000 0.032 0.000 1.206 47 F CB -0.051 38.964 39.000 0.025 0.000 1.052 47 F HN 0.144 nan 8.300 nan 0.000 0.524 48 G N 1.160 110.033 108.800 0.122 0.000 2.280 48 G HA2 -0.323 3.637 3.960 0.000 0.000 0.282 48 G HA3 -0.323 3.637 3.960 0.000 0.000 0.282 48 G C 0.373 175.313 174.900 0.066 0.000 1.000 48 G CA 0.856 46.001 45.100 0.074 0.000 0.751 48 G HN 0.286 nan 8.290 nan 0.000 0.515 49 T N 2.199 116.831 114.554 0.130 0.000 2.814 49 T HA 0.438 4.788 4.350 0.000 0.000 0.297 49 T C -1.821 172.849 174.700 -0.050 0.000 0.956 49 T CA -0.542 61.612 62.100 0.090 0.000 1.123 49 T CB 1.464 70.450 68.868 0.197 0.000 0.902 49 T HN 0.115 nan 8.240 nan 0.000 0.528 50 P HA 0.160 nan 4.420 nan 0.000 0.268 50 P C 0.132 177.043 177.300 -0.648 0.000 1.204 50 P CA -0.241 62.527 63.100 -0.553 0.000 0.768 50 P CB 0.559 31.652 31.700 -1.013 0.000 0.842 51 R N 4.442 124.528 120.500 -0.690 0.000 2.531 51 R HA 0.164 4.505 4.340 0.000 0.000 0.273 51 R C -1.481 174.590 176.300 -0.383 0.000 1.070 51 R CA -1.587 54.077 56.100 -0.727 0.000 1.112 51 R CB -0.294 29.611 30.300 -0.658 0.000 1.049 51 R HN 0.350 nan 8.270 nan 0.000 0.508 52 P HA -0.218 nan 4.420 nan 0.000 0.219 52 P C -0.169 177.154 177.300 0.038 0.000 1.147 52 P CA 1.561 64.684 63.100 0.039 0.000 0.821 52 P CB 0.074 31.792 31.700 0.031 0.000 0.771 53 D N -3.298 117.061 120.400 -0.069 0.000 2.525 53 D HA 0.112 4.752 4.640 0.000 0.000 0.229 53 D C 0.037 176.285 176.300 -0.086 0.000 1.202 53 D CA -0.170 53.809 54.000 -0.037 0.000 0.828 53 D CB -0.396 40.381 40.800 -0.038 0.000 1.008 53 D HN -0.104 nan 8.370 nan 0.000 0.493 54 S N -0.767 114.815 115.700 -0.197 0.000 2.977 54 S HA 0.166 4.636 4.470 0.000 0.000 0.250 54 S C -0.104 174.257 174.600 -0.399 0.000 1.005 54 S CA -0.539 57.504 58.200 -0.263 0.000 1.081 54 S CB -0.301 62.711 63.200 -0.313 0.000 1.018 54 S HN 0.181 nan 8.310 nan 0.000 0.539 55 Y N 0.643 120.829 120.300 -0.191 0.000 2.301 55 Y HA 0.324 4.875 4.550 0.000 0.000 0.295 55 Y C 0.339 175.951 175.900 -0.481 0.000 1.126 55 Y CA 0.569 58.430 58.100 -0.399 0.000 1.154 55 Y CB 0.196 38.334 38.460 -0.537 0.000 1.075 55 Y HN 0.272 nan 8.280 nan 0.000 0.534 56 Y N -1.641 118.707 120.300 0.080 0.000 2.633 56 Y HA 0.675 5.225 4.550 0.000 0.000 0.339 56 Y C 0.171 176.073 175.900 0.003 0.000 1.045 56 Y CA -2.133 55.980 58.100 0.021 0.000 1.098 56 Y CB 0.600 39.073 38.460 0.022 0.000 1.296 56 Y HN -0.183 nan 8.280 nan 0.000 0.494 57 A N 0.455 123.385 122.820 0.184 0.000 2.272 57 A HA 0.283 4.603 4.320 0.000 0.000 0.275 57 A C 1.207 178.844 177.584 0.089 0.000 1.096 57 A CA -0.337 51.758 52.037 0.097 0.000 0.822 57 A CB 0.573 19.617 19.000 0.072 0.000 1.088 57 A HN 0.858 nan 8.150 nan 0.000 0.495 58 Q N 0.004 119.835 119.800 0.053 0.000 2.047 58 Q HA -0.240 4.100 4.340 0.000 0.000 0.211 58 Q C 1.641 177.648 176.000 0.012 0.000 1.005 58 Q CA 2.994 58.818 55.803 0.034 0.000 0.866 58 Q CB -0.278 28.473 28.738 0.021 0.000 0.938 58 Q HN 0.895 nan 8.270 nan 0.000 0.414 59 E N -0.215 119.988 120.200 0.005 0.000 2.042 59 E HA -0.065 4.285 4.350 0.000 0.000 0.189 59 E C 0.352 176.925 176.600 -0.044 0.000 0.974 59 E CA 0.150 56.539 56.400 -0.019 0.000 0.806 59 E CB -0.093 29.601 29.700 -0.010 0.000 0.769 59 E HN 0.436 nan 8.360 nan 0.000 0.451 60 Q N 1.336 121.125 119.800 -0.019 0.000 2.352 60 Q HA -0.157 4.183 4.340 0.000 0.000 0.326 60 Q C 0.287 176.193 176.000 -0.156 0.000 1.135 60 Q CA 0.851 56.634 55.803 -0.034 0.000 1.000 60 Q CB 0.518 29.278 28.738 0.037 0.000 1.237 60 Q HN 0.057 nan 8.270 nan 0.000 0.409 61 R N 1.546 121.919 120.500 -0.212 0.000 2.566 61 R HA 0.155 4.495 4.340 0.000 0.000 0.388 61 R C -0.316 175.827 176.300 -0.262 0.000 0.989 61 R CA 0.059 55.875 56.100 -0.473 0.000 1.164 61 R CB 0.823 30.921 30.300 -0.338 0.000 1.459 61 R HN 0.625 nan 8.270 nan 0.000 0.553 62 S N -0.065 115.607 115.700 -0.045 0.000 2.652 62 S HA 0.434 4.904 4.470 0.000 0.000 0.270 62 S C 0.165 174.868 174.600 0.171 0.000 1.243 62 S CA -0.563 57.665 58.200 0.046 0.000 0.999 62 S CB 0.737 63.949 63.200 0.021 0.000 0.973 62 S HN 0.202 nan 8.310 nan 0.000 0.544 63 I N 3.407 124.021 120.570 0.074 0.000 2.428 63 I HA 0.351 4.522 4.170 0.000 0.000 0.296 63 I C -1.660 174.299 176.117 -0.264 0.000 0.985 63 I CA -2.419 58.868 61.300 -0.022 0.000 1.260 63 I CB 1.930 39.922 38.000 -0.013 0.000 1.389 63 I HN 0.576 nan 8.210 nan 0.000 0.484 64 P HA 0.100 nan 4.420 nan 0.000 0.226 64 P C -0.538 176.296 177.300 -0.776 0.000 1.783 64 P CA -0.286 62.023 63.100 -1.318 0.000 0.980 64 P CB -0.013 31.009 31.700 -1.129 0.000 1.967 65 L N 2.388 123.423 121.223 -0.314 0.000 2.361 65 L HA 0.081 4.421 4.340 0.000 0.000 0.278 65 L C 0.210 177.226 176.870 0.243 0.000 1.113 65 L CA -0.116 54.723 54.840 -0.002 0.000 0.849 65 L CB 0.824 42.891 42.059 0.014 0.000 1.155 65 L HN -0.065 nan 8.230 nan 0.000 0.452 66 V N 4.995 125.050 119.914 0.236 0.000 2.485 66 V HA 0.051 4.171 4.120 0.000 0.000 0.287 66 V C 1.360 177.528 176.094 0.123 0.000 1.022 66 V CA 0.833 63.269 62.300 0.226 0.000 1.067 66 V CB 0.591 32.493 31.823 0.131 0.000 0.967 66 V HN 1.009 nan 8.190 nan 0.000 0.479 67 T N -0.275 114.341 114.554 0.105 0.000 3.054 67 T HA 0.159 4.509 4.350 0.000 0.000 0.255 67 T C 0.175 174.884 174.700 0.015 0.000 1.035 67 T CA 0.069 62.203 62.100 0.057 0.000 0.941 67 T CB -0.082 68.829 68.868 0.071 0.000 1.026 67 T HN 0.798 nan 8.240 nan 0.000 0.533 68 D N 0.660 121.056 120.400 -0.007 0.000 2.977 68 D HA 0.167 4.808 4.640 0.000 0.000 0.220 68 D C 1.054 177.302 176.300 -0.087 0.000 1.267 68 D CA -0.797 53.179 54.000 -0.040 0.000 0.884 68 D CB 1.882 42.677 40.800 -0.008 0.000 1.667 68 D HN 0.221 nan 8.370 nan 0.000 0.536 69 R N 0.985 121.361 120.500 -0.206 0.000 2.096 69 R HA -0.171 4.169 4.340 0.000 0.000 0.229 69 R C 1.201 177.344 176.300 -0.262 0.000 1.134 69 R CA 1.223 57.124 56.100 -0.330 0.000 0.917 69 R CB -1.010 28.919 30.300 -0.617 0.000 0.832 69 R HN 0.288 nan 8.270 nan 0.000 0.430 70 F N 1.623 121.574 119.950 0.001 0.000 2.095 70 F HA -0.086 4.441 4.527 0.000 0.000 0.298 70 F C 1.975 177.769 175.800 -0.010 0.000 1.104 70 F CA 1.253 59.251 58.000 -0.003 0.000 1.232 70 F CB -0.461 38.537 39.000 -0.003 0.000 0.987 70 F HN 0.104 nan 8.300 nan 0.000 0.475 71 E N 0.294 120.585 120.200 0.152 0.000 2.311 71 E HA 0.265 4.616 4.350 0.000 0.000 0.198 71 E C 1.684 178.290 176.600 0.010 0.000 1.115 71 E CA 0.258 56.698 56.400 0.067 0.000 1.140 71 E CB -0.183 29.543 29.700 0.043 0.000 1.204 71 E HN 0.281 nan 8.360 nan 0.000 0.446 72 A N 1.268 124.095 122.820 0.010 0.000 1.841 72 A HA -0.195 4.125 4.320 0.000 0.000 0.214 72 A C 2.150 179.724 177.584 -0.016 0.000 1.195 72 A CA 1.561 53.591 52.037 -0.013 0.000 0.611 72 A CB -0.236 18.756 19.000 -0.013 0.000 0.835 72 A HN 0.228 nan 8.150 nan 0.000 0.443 73 K N -0.336 120.066 120.400 0.003 0.000 2.044 73 K HA -0.333 3.987 4.320 0.000 0.000 0.210 73 K C 2.290 178.874 176.600 -0.025 0.000 1.049 73 K CA 2.236 58.523 56.287 0.001 0.000 0.927 73 K CB -0.243 32.266 32.500 0.015 0.000 0.713 73 K HN 0.517 nan 8.250 nan 0.000 0.443 74 Q N 1.067 120.849 119.800 -0.031 0.000 2.096 74 Q HA -0.265 4.075 4.340 0.000 0.000 0.204 74 Q C 2.079 178.008 176.000 -0.118 0.000 0.982 74 Q CA 2.292 58.062 55.803 -0.055 0.000 0.850 74 Q CB -0.380 28.334 28.738 -0.040 0.000 0.901 74 Q HN 0.550 nan 8.270 nan 0.000 0.422 75 Q N -0.595 119.109 119.800 -0.160 0.000 2.124 75 Q HA -0.114 4.227 4.340 0.000 0.000 0.202 75 Q C 1.966 177.674 176.000 -0.485 0.000 0.977 75 Q CA 1.765 57.363 55.803 -0.342 0.000 0.850 75 Q CB 0.025 28.593 28.738 -0.285 0.000 0.901 75 Q HN 0.388 nan 8.270 nan 0.000 0.429 76 V N 0.882 120.680 119.914 -0.194 0.000 2.295 76 V HA -0.259 3.861 4.120 0.000 0.000 0.246 76 V C 2.012 178.095 176.094 -0.019 0.000 1.049 76 V CA 2.214 64.503 62.300 -0.019 0.000 1.024 76 V CB -0.601 31.256 31.823 0.055 0.000 0.648 76 V HN 0.399 nan 8.190 nan 0.000 0.447 77 E N 0.085 120.254 120.200 -0.051 0.000 2.097 77 E HA -0.214 4.137 4.350 0.000 0.000 0.196 77 E C 2.263 178.840 176.600 -0.038 0.000 1.000 77 E CA 2.053 58.436 56.400 -0.029 0.000 0.804 77 E CB -0.289 29.390 29.700 -0.035 0.000 0.740 77 E HN 0.642 nan 8.360 nan 0.000 0.454 78 T N -0.129 114.355 114.554 -0.118 0.000 2.867 78 T HA -0.105 4.245 4.350 0.000 0.000 0.268 78 T C 1.451 176.145 174.700 -0.009 0.000 1.057 78 T CA 0.815 62.849 62.100 -0.109 0.000 1.136 78 T CB -0.325 68.420 68.868 -0.204 0.000 0.874 78 T HN 0.191 nan 8.240 nan 0.000 0.466 79 F N 0.808 120.758 119.950 -0.001 0.000 2.234 79 F HA -0.045 4.482 4.527 0.000 0.000 0.299 79 F C 1.985 177.777 175.800 -0.013 0.000 1.087 79 F CA 0.075 58.073 58.000 -0.003 0.000 1.340 79 F CB -0.159 38.837 39.000 -0.006 0.000 1.031 79 F HN 0.087 nan 8.300 nan 0.000 0.500 80 L N -0.130 121.191 121.223 0.163 0.000 2.275 80 L HA -0.133 4.207 4.340 0.000 0.000 0.215 80 L C 2.223 179.125 176.870 0.052 0.000 1.119 80 L CA 1.361 56.244 54.840 0.072 0.000 0.790 80 L CB -1.298 40.782 42.059 0.036 0.000 0.919 80 L HN 0.126 nan 8.230 nan 0.000 0.443 81 E N 0.873 121.108 120.200 0.058 0.000 2.012 81 E HA -0.230 4.120 4.350 0.000 0.000 0.197 81 E C 1.701 178.329 176.600 0.046 0.000 1.007 81 E CA 0.989 57.413 56.400 0.039 0.000 0.816 81 E CB -0.444 29.273 29.700 0.029 0.000 0.762 81 E HN 0.638 nan 8.360 nan 0.000 0.451 82 Q N 1.348 121.191 119.800 0.073 0.000 2.536 82 Q HA 0.054 4.394 4.340 0.000 0.000 0.207 82 Q C 0.315 176.344 176.000 0.049 0.000 0.940 82 Q CA 0.211 56.053 55.803 0.066 0.000 1.020 82 Q CB -0.840 27.954 28.738 0.093 0.000 1.019 82 Q HN 0.226 nan 8.270 nan 0.000 0.554 83 L N -0.687 120.556 121.223 0.034 0.000 3.843 83 L HA -0.326 4.014 4.340 0.000 0.000 0.411 83 L C 0.526 177.402 176.870 0.010 0.000 1.205 83 L CA 0.844 55.694 54.840 0.016 0.000 0.945 83 L CB -1.543 40.525 42.059 0.015 0.000 1.929 83 L HN 0.528 nan 8.230 nan 0.000 0.934 84 K N 0.000 120.410 120.400 0.017 0.000 0.000 84 K HA 0.000 4.320 4.320 0.000 0.000 0.000 84 K CA 0.000 56.282 56.287 -0.009 0.000 0.000 84 K CB 0.000 32.508 32.500 0.013 0.000 0.000 84 K HN 0.000 nan 8.250 nan 0.000 0.000