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 2bl7_1_A DATA FIRST_RESID 3 DATA SEQUENCE KNAKQIVHEL YNDISISKDP KYSDILEVXQ KVYLKLEKQK YELDPSPLIN DATA SEQUENCE RLVNYLYFTA YTNKIRFTEY QEELIRNXSE 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.601 176.600 0.002 0.000 0.988 3 K CA 0.000 56.288 56.287 0.002 0.000 0.838 3 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 4 N N 1.197 119.902 118.700 0.010 0.000 2.447 4 N HA 0.296 5.036 4.740 0.000 0.000 0.271 4 N C 0.830 176.345 175.510 0.008 0.000 1.226 4 N CA 0.071 53.128 53.050 0.010 0.000 0.980 4 N CB 1.074 39.571 38.487 0.016 0.000 1.206 4 N HN 0.489 nan 8.380 nan 0.000 0.558 5 A N 1.153 123.977 122.820 0.008 0.000 1.884 5 A HA -0.243 4.077 4.320 0.000 0.000 0.219 5 A C 2.092 179.677 177.584 0.001 0.000 1.197 5 A CA 1.938 53.975 52.037 -0.001 0.000 0.637 5 A CB -0.820 18.183 19.000 0.005 0.000 0.827 5 A HN 0.838 nan 8.150 nan 0.000 0.450 6 K N -0.942 119.471 120.400 0.023 0.000 2.103 6 K HA -0.229 4.092 4.320 0.000 0.000 0.207 6 K C 2.435 179.080 176.600 0.076 0.000 1.048 6 K CA 1.691 58.007 56.287 0.047 0.000 0.930 6 K CB -0.168 32.364 32.500 0.054 0.000 0.716 6 K HN 0.749 nan 8.250 nan 0.000 0.444 7 Q N 1.034 120.872 119.800 0.063 0.000 2.079 7 Q HA -0.130 4.210 4.340 0.000 0.000 0.200 7 Q C 2.014 178.060 176.000 0.076 0.000 0.974 7 Q CA 1.256 57.113 55.803 0.090 0.000 0.840 7 Q CB 0.041 28.814 28.738 0.058 0.000 0.898 7 Q HN 0.303 nan 8.270 nan 0.000 0.430 8 I N 0.037 120.617 120.570 0.016 0.000 2.252 8 I HA -0.220 3.950 4.170 0.000 0.000 0.245 8 I C 2.251 178.335 176.117 -0.055 0.000 1.102 8 I CA 0.593 61.876 61.300 -0.030 0.000 1.385 8 I CB -0.176 37.793 38.000 -0.053 0.000 1.064 8 I HN 0.097 nan 8.210 nan 0.000 0.414 9 V N 0.690 120.564 119.914 -0.067 0.000 2.343 9 V HA -0.337 3.783 4.120 0.000 0.000 0.247 9 V C 2.558 178.546 176.094 -0.177 0.000 1.051 9 V CA 2.404 64.613 62.300 -0.152 0.000 1.036 9 V CB -0.896 30.799 31.823 -0.213 0.000 0.654 9 V HN 0.502 nan 8.190 nan 0.000 0.451 10 H N 0.467 119.454 119.070 -0.138 0.000 2.357 10 H HA -0.185 4.372 4.556 0.000 0.000 0.301 10 H C 2.273 177.662 175.328 0.101 0.000 1.082 10 H CA 2.239 58.306 56.048 0.031 0.000 1.342 10 H CB -0.045 29.839 29.762 0.204 0.000 1.389 10 H HN 0.570 nan 8.280 nan 0.000 0.511 11 E N -0.605 119.544 120.200 -0.085 0.000 2.106 11 E HA -0.144 4.206 4.350 0.000 0.000 0.192 11 E C 2.101 178.654 176.600 -0.079 0.000 0.984 11 E CA 1.081 57.420 56.400 -0.100 0.000 0.806 11 E CB -0.184 29.506 29.700 -0.017 0.000 0.750 11 E HN 0.453 nan 8.360 nan 0.000 0.458 12 L N -0.021 121.147 121.223 -0.092 0.000 2.072 12 L HA -0.097 4.244 4.340 0.000 0.000 0.205 12 L C 2.146 178.958 176.870 -0.098 0.000 1.079 12 L CA 1.731 56.508 54.840 -0.103 0.000 0.752 12 L CB -0.842 41.127 42.059 -0.150 0.000 0.906 12 L HN 0.256 nan 8.230 nan 0.000 0.436 13 Y N 0.556 120.745 120.300 -0.185 0.000 2.097 13 Y HA -0.341 4.209 4.550 0.000 0.000 0.282 13 Y C 2.732 178.582 175.900 -0.084 0.000 1.152 13 Y CA 2.389 60.412 58.100 -0.129 0.000 1.136 13 Y CB -0.457 37.922 38.460 -0.136 0.000 0.975 13 Y HN 0.447 nan 8.280 nan 0.000 0.498 14 N N 0.275 118.994 118.700 0.031 0.000 2.104 14 N HA -0.245 4.495 4.740 0.000 0.000 0.190 14 N C 1.528 176.991 175.510 -0.078 0.000 1.024 14 N CA 2.013 55.049 53.050 -0.023 0.000 0.853 14 N CB -0.484 37.914 38.487 -0.149 0.000 1.008 14 N HN 0.551 nan 8.380 nan 0.000 0.424 15 D N 0.082 120.443 120.400 -0.066 0.000 2.149 15 D HA 0.022 4.662 4.640 0.000 0.000 0.201 15 D C 2.220 178.431 176.300 -0.149 0.000 0.972 15 D CA 0.673 54.640 54.000 -0.054 0.000 0.835 15 D CB 0.009 40.875 40.800 0.110 0.000 0.966 15 D HN 0.321 nan 8.370 nan 0.000 0.476 16 I N 0.308 120.736 120.570 -0.237 0.000 2.315 16 I HA -0.217 3.953 4.170 0.000 0.000 0.248 16 I C 2.239 178.142 176.117 -0.357 0.000 1.117 16 I CA 1.139 62.198 61.300 -0.401 0.000 1.404 16 I CB -0.311 37.418 38.000 -0.451 0.000 1.071 16 I HN 0.108 nan 8.210 nan 0.000 0.419 17 S N 0.818 116.322 115.700 -0.326 0.000 2.447 17 S HA -0.069 4.401 4.470 0.000 0.000 0.233 17 S C 1.907 176.443 174.600 -0.106 0.000 1.006 17 S CA 0.646 58.714 58.200 -0.220 0.000 0.957 17 S CB -0.679 62.399 63.200 -0.203 0.000 0.773 17 S HN 0.411 nan 8.310 nan 0.000 0.507 18 I N 1.969 122.475 120.570 -0.107 0.000 2.394 18 I HA -0.164 4.006 4.170 0.000 0.000 0.251 18 I C 2.948 179.034 176.117 -0.051 0.000 1.136 18 I CA 1.135 62.395 61.300 -0.067 0.000 1.425 18 I CB -0.557 37.396 38.000 -0.079 0.000 1.079 18 I HN 0.460 nan 8.210 nan 0.000 0.425 19 S N 1.306 116.964 115.700 -0.070 0.000 2.369 19 S HA -0.303 4.167 4.470 0.000 0.000 0.225 19 S C 1.208 175.833 174.600 0.042 0.000 1.043 19 S CA 2.030 60.228 58.200 -0.002 0.000 1.074 19 S CB -0.108 63.105 63.200 0.022 0.000 0.962 19 S HN 0.438 nan 8.310 nan 0.000 0.433 20 K N 0.935 121.364 120.400 0.048 0.000 3.218 20 K HA -0.134 4.186 4.320 0.000 0.000 0.276 20 K C -0.939 175.701 176.600 0.066 0.000 1.173 20 K CA 0.799 57.114 56.287 0.047 0.000 0.812 20 K CB -1.780 30.734 32.500 0.024 0.000 1.275 20 K HN 0.564 nan 8.250 nan 0.000 0.504 21 D N 0.406 120.883 120.400 0.128 0.000 2.308 21 D HA 0.179 4.819 4.640 0.000 0.000 0.242 21 D C -1.282 175.046 176.300 0.047 0.000 1.059 21 D CA -2.133 51.912 54.000 0.075 0.000 0.830 21 D CB 1.526 42.373 40.800 0.078 0.000 1.161 21 D HN -0.113 nan 8.370 nan 0.000 0.494 22 P HA -0.171 nan 4.420 nan 0.000 0.223 22 P C 1.017 178.274 177.300 -0.072 0.000 1.144 22 P CA 0.867 63.956 63.100 -0.019 0.000 0.783 22 P CB 0.155 31.839 31.700 -0.026 0.000 0.771 23 K N -0.799 119.483 120.400 -0.195 0.000 2.280 23 K HA -0.149 4.172 4.320 0.000 0.000 0.202 23 K C 1.237 177.649 176.600 -0.314 0.000 1.047 23 K CA 1.228 57.326 56.287 -0.315 0.000 0.942 23 K CB -0.815 31.389 32.500 -0.493 0.000 0.739 23 K HN 0.131 nan 8.250 nan 0.000 0.457 24 Y N 1.802 122.076 120.300 -0.043 0.000 2.482 24 Y HA 0.052 4.602 4.550 0.001 0.000 0.270 24 Y C 2.606 178.511 175.900 0.008 0.000 1.152 24 Y CA 0.295 58.382 58.100 -0.021 0.000 1.292 24 Y CB 0.178 38.620 38.460 -0.030 0.000 1.070 24 Y HN 0.275 nan 8.280 nan 0.000 0.528 25 S N -0.204 115.574 115.700 0.129 0.000 2.387 25 S HA -0.242 4.229 4.470 0.000 0.000 0.230 25 S C 1.572 176.248 174.600 0.126 0.000 1.035 25 S CA 1.896 60.161 58.200 0.108 0.000 1.014 25 S CB -0.375 62.867 63.200 0.070 0.000 0.836 25 S HN 0.416 nan 8.310 nan 0.000 0.466 26 D N 1.266 121.743 120.400 0.129 0.000 2.183 26 D HA 0.090 4.731 4.640 0.000 0.000 0.203 26 D C 1.977 178.427 176.300 0.250 0.000 0.969 26 D CA 1.040 55.141 54.000 0.167 0.000 0.842 26 D CB -0.218 40.678 40.800 0.160 0.000 0.957 26 D HN 0.466 nan 8.370 nan 0.000 0.484 27 I N 0.902 121.641 120.570 0.282 0.000 2.202 27 I HA -0.233 3.937 4.170 0.000 0.000 0.242 27 I C 2.451 178.725 176.117 0.262 0.000 1.091 27 I CA 0.679 62.200 61.300 0.367 0.000 1.368 27 I CB -0.088 38.117 38.000 0.340 0.000 1.058 27 I HN -0.055 nan 8.210 nan 0.000 0.410 28 L N 0.232 121.568 121.223 0.189 0.000 2.079 28 L HA -0.249 4.091 4.340 0.000 0.000 0.210 28 L C 2.562 179.627 176.870 0.325 0.000 1.081 28 L CA 1.426 56.390 54.840 0.207 0.000 0.752 28 L CB -0.636 41.455 42.059 0.053 0.000 0.896 28 L HN 0.339 nan 8.230 nan 0.000 0.433 29 E N -0.063 120.264 120.200 0.211 0.000 2.051 29 E HA -0.140 4.211 4.350 0.000 0.000 0.192 29 E C 1.091 177.755 176.600 0.107 0.000 0.991 29 E CA 0.616 57.110 56.400 0.156 0.000 0.799 29 E CB 0.231 29.999 29.700 0.114 0.000 0.748 29 E HN 0.145 nan 8.360 nan 0.000 0.449 33 K N 0.796 121.223 120.400 0.046 0.000 2.097 33 K HA -0.017 4.303 4.320 0.000 0.000 0.205 33 K C 1.871 178.460 176.600 -0.018 0.000 1.050 33 K CA 1.556 57.846 56.287 0.005 0.000 0.938 33 K CB 0.176 32.660 32.500 -0.027 0.000 0.718 33 K HN -0.035 nan 8.250 nan 0.000 0.442 34 V N 0.625 120.516 119.914 -0.038 0.000 2.358 34 V HA -0.244 3.876 4.120 0.000 0.000 0.246 34 V C 1.881 177.959 176.094 -0.026 0.000 1.047 34 V CA 1.459 63.705 62.300 -0.091 0.000 1.035 34 V CB -0.590 31.160 31.823 -0.122 0.000 0.658 34 V HN 0.271 nan 8.190 nan 0.000 0.452 35 Y N 0.223 120.469 120.300 -0.089 0.000 2.040 35 Y HA -0.314 4.236 4.550 0.001 0.000 0.275 35 Y C 2.422 178.276 175.900 -0.076 0.000 1.171 35 Y CA 1.860 59.905 58.100 -0.092 0.000 1.123 35 Y CB -0.128 38.243 38.460 -0.148 0.000 0.963 35 Y HN 0.156 nan 8.280 nan 0.000 0.493 36 L N -0.288 121.004 121.223 0.115 0.000 2.046 36 L HA -0.250 4.090 4.340 0.000 0.000 0.208 36 L C 2.229 179.120 176.870 0.036 0.000 1.077 36 L CA 1.476 56.338 54.840 0.037 0.000 0.747 36 L CB -0.603 41.462 42.059 0.011 0.000 0.896 36 L HN 0.205 nan 8.230 nan 0.000 0.432 37 K N 0.296 120.701 120.400 0.009 0.000 2.147 37 K HA -0.110 4.211 4.320 0.000 0.000 0.205 37 K C 2.065 178.696 176.600 0.051 0.000 1.049 37 K CA 0.985 57.276 56.287 0.008 0.000 0.936 37 K CB -0.141 32.253 32.500 -0.176 0.000 0.722 37 K HN 0.293 nan 8.250 nan 0.000 0.446 38 L N 1.066 122.295 121.223 0.010 0.000 2.275 38 L HA -0.138 4.202 4.340 0.000 0.000 0.215 38 L C 1.930 178.851 176.870 0.084 0.000 1.119 38 L CA 0.797 55.668 54.840 0.051 0.000 0.790 38 L CB -0.201 41.877 42.059 0.031 0.000 0.919 38 L HN 0.154 nan 8.230 nan 0.000 0.443 39 E N 0.263 120.505 120.200 0.070 0.000 2.371 39 E HA 0.010 4.360 4.350 0.000 0.000 0.194 39 E C 0.544 177.180 176.600 0.060 0.000 1.012 39 E CA 0.373 56.803 56.400 0.051 0.000 0.860 39 E CB 0.119 29.834 29.700 0.025 0.000 0.811 39 E HN 0.447 nan 8.360 nan 0.000 0.502 40 K N 1.016 121.473 120.400 0.096 0.000 2.219 40 K HA 0.088 4.408 4.320 0.000 0.000 0.258 40 K C 1.453 178.096 176.600 0.071 0.000 1.008 40 K CA -0.112 56.229 56.287 0.090 0.000 0.928 40 K CB 0.693 33.275 32.500 0.136 0.000 0.983 40 K HN -0.034 nan 8.250 nan 0.000 0.484 41 Q N 1.806 121.621 119.800 0.026 0.000 2.014 41 Q HA -0.238 4.102 4.340 0.000 0.000 0.207 41 Q C 1.690 177.671 176.000 -0.033 0.000 0.993 41 Q CA 1.843 57.645 55.803 -0.002 0.000 0.850 41 Q CB -0.131 28.597 28.738 -0.017 0.000 0.916 41 Q HN 0.438 nan 8.270 nan 0.000 0.417 42 K N 0.164 120.504 120.400 -0.100 0.000 2.032 42 K HA -0.218 4.102 4.320 0.000 0.000 0.218 42 K C 1.918 178.371 176.600 -0.246 0.000 1.054 42 K CA 1.919 58.065 56.287 -0.236 0.000 0.941 42 K CB -0.384 31.858 32.500 -0.430 0.000 0.720 42 K HN 0.245 nan 8.250 nan 0.000 0.449 43 Y N 0.904 121.205 120.300 0.001 0.000 2.583 43 Y HA -0.073 4.477 4.550 0.000 0.000 0.293 43 Y C 2.205 178.107 175.900 0.003 0.000 1.157 43 Y CA 0.608 58.710 58.100 0.002 0.000 1.315 43 Y CB -0.177 38.285 38.460 0.003 0.000 1.021 43 Y HN 0.183 nan 8.280 nan 0.000 0.536 44 E N 0.524 120.787 120.200 0.105 0.000 2.046 44 E HA -0.110 4.240 4.350 0.000 0.000 0.190 44 E C 1.854 178.480 176.600 0.043 0.000 0.982 44 E CA 1.145 57.586 56.400 0.068 0.000 0.800 44 E CB -0.316 29.407 29.700 0.040 0.000 0.756 44 E HN 0.430 nan 8.360 nan 0.000 0.449 45 L N -0.393 120.842 121.223 0.019 0.000 2.005 45 L HA -0.032 4.309 4.340 0.000 0.000 0.207 45 L C 0.608 177.490 176.870 0.020 0.000 1.072 45 L CA 1.273 56.118 54.840 0.007 0.000 0.744 45 L CB -0.165 41.885 42.059 -0.016 0.000 0.895 45 L HN 0.122 nan 8.230 nan 0.000 0.433 46 D N -0.653 119.764 120.400 0.029 0.000 2.358 46 D HA 0.168 4.808 4.640 0.000 0.000 0.253 46 D C -1.970 174.404 176.300 0.124 0.000 1.288 46 D CA -1.730 52.301 54.000 0.052 0.000 0.950 46 D CB 1.448 42.264 40.800 0.027 0.000 1.197 46 D HN -0.119 nan 8.370 nan 0.000 0.550 47 P HA 0.028 nan 4.420 nan 0.000 0.251 47 P C 0.945 178.310 177.300 0.109 0.000 1.223 47 P CA 0.046 63.245 63.100 0.165 0.000 0.796 47 P CB 0.553 32.308 31.700 0.092 0.000 1.068 48 S N 2.315 118.066 115.700 0.085 0.000 2.368 48 S HA -0.098 4.373 4.470 0.000 0.000 0.226 48 S C -0.281 174.357 174.600 0.063 0.000 1.044 48 S CA 2.114 60.349 58.200 0.058 0.000 1.062 48 S CB -2.009 61.219 63.200 0.047 0.000 0.931 48 S HN 0.399 nan 8.310 nan 0.000 0.440 49 P HA -0.038 nan 4.420 nan 0.000 0.218 49 P C 1.543 178.886 177.300 0.072 0.000 1.149 49 P CA 0.819 63.977 63.100 0.096 0.000 0.817 49 P CB -0.025 31.756 31.700 0.134 0.000 0.785 50 L N -0.394 120.858 121.223 0.049 0.000 2.095 50 L HA -0.032 4.308 4.340 0.000 0.000 0.204 50 L C 2.346 179.163 176.870 -0.088 0.000 1.080 50 L CA 1.617 56.380 54.840 -0.128 0.000 0.759 50 L CB -1.273 40.516 42.059 -0.450 0.000 0.914 50 L HN -0.212 nan 8.230 nan 0.000 0.439 51 I N 0.176 120.718 120.570 -0.046 0.000 2.315 51 I HA -0.226 3.944 4.170 0.000 0.000 0.248 51 I C 2.108 178.221 176.117 -0.005 0.000 1.117 51 I CA 0.946 62.225 61.300 -0.034 0.000 1.404 51 I CB -1.502 36.486 38.000 -0.020 0.000 1.071 51 I HN 0.384 nan 8.210 nan 0.000 0.419 52 N N 1.141 119.850 118.700 0.015 0.000 2.166 52 N HA -0.150 4.590 4.740 0.000 0.000 0.186 52 N C 1.942 177.480 175.510 0.047 0.000 1.019 52 N CA 1.039 54.110 53.050 0.035 0.000 0.856 52 N CB -0.248 38.262 38.487 0.039 0.000 0.993 52 N HN 0.416 nan 8.380 nan 0.000 0.426 53 R N 0.346 120.865 120.500 0.032 0.000 2.096 53 R HA -0.063 4.277 4.340 0.000 0.000 0.235 53 R C 2.088 178.437 176.300 0.081 0.000 1.127 53 R CA 0.665 56.792 56.100 0.045 0.000 0.968 53 R CB -0.406 29.899 30.300 0.008 0.000 0.861 53 R HN 0.133 nan 8.270 nan 0.000 0.440 54 L N 0.748 121.997 121.223 0.043 0.000 2.027 54 L HA -0.119 4.221 4.340 0.000 0.000 0.206 54 L C 2.059 178.992 176.870 0.106 0.000 1.074 54 L CA 1.568 56.455 54.840 0.079 0.000 0.745 54 L CB -0.438 41.619 42.059 -0.003 0.000 0.898 54 L HN -0.118 nan 8.230 nan 0.000 0.433 55 V N 0.457 120.397 119.914 0.042 0.000 2.287 55 V HA -0.344 3.776 4.120 0.000 0.000 0.248 55 V C 2.262 178.416 176.094 0.100 0.000 1.053 55 V CA 2.382 64.688 62.300 0.010 0.000 1.027 55 V CB -0.996 30.858 31.823 0.051 0.000 0.646 55 V HN 0.583 nan 8.190 nan 0.000 0.447 56 N N -1.093 117.707 118.700 0.167 0.000 2.166 56 N HA -0.222 4.518 4.740 0.000 0.000 0.186 56 N C 1.914 177.579 175.510 0.258 0.000 1.019 56 N CA 1.471 54.654 53.050 0.222 0.000 0.856 56 N CB -0.279 38.300 38.487 0.153 0.000 0.993 56 N HN 0.654 nan 8.380 nan 0.000 0.426 57 Y N 1.870 122.248 120.300 0.130 0.000 2.200 57 Y HA -0.085 4.465 4.550 0.000 0.000 0.290 57 Y C 1.834 177.858 175.900 0.207 0.000 1.137 57 Y CA 1.163 59.373 58.100 0.184 0.000 1.163 57 Y CB -0.342 38.185 38.460 0.111 0.000 0.988 57 Y HN -0.013 nan 8.280 nan 0.000 0.518 58 L N -1.109 120.070 121.223 -0.073 0.000 2.012 58 L HA -0.269 4.071 4.340 0.000 0.000 0.210 58 L C 2.188 179.006 176.870 -0.088 0.000 1.073 58 L CA 1.607 56.331 54.840 -0.194 0.000 0.748 58 L CB -0.857 41.017 42.059 -0.308 0.000 0.891 58 L HN 0.224 nan 8.230 nan 0.000 0.431 59 Y N -1.277 119.089 120.300 0.111 0.000 2.263 59 Y HA -0.236 4.314 4.550 0.001 0.000 0.292 59 Y C 2.330 178.306 175.900 0.126 0.000 1.130 59 Y CA 1.046 59.235 58.100 0.148 0.000 1.179 59 Y CB -0.701 37.832 38.460 0.122 0.000 0.998 59 Y HN 0.072 nan 8.280 nan 0.000 0.532 60 F N 0.149 120.185 119.950 0.143 0.000 2.102 60 F HA -0.225 4.302 4.527 0.000 0.000 0.298 60 F C 2.596 178.432 175.800 0.059 0.000 1.105 60 F CA 2.187 60.245 58.000 0.097 0.000 1.239 60 F CB -0.934 38.104 39.000 0.063 0.000 0.991 60 F HN -0.024 nan 8.300 nan 0.000 0.474 61 T N -0.145 114.205 114.554 -0.339 0.000 2.867 61 T HA -0.042 4.308 4.350 0.000 0.000 0.268 61 T C 2.118 176.636 174.700 -0.304 0.000 1.057 61 T CA 1.232 63.062 62.100 -0.451 0.000 1.136 61 T CB -0.661 67.910 68.868 -0.496 0.000 0.874 61 T HN 0.375 nan 8.240 nan 0.000 0.466 62 A N -0.067 122.658 122.820 -0.158 0.000 1.902 62 A HA -0.028 4.292 4.320 0.000 0.000 0.217 62 A C 2.083 179.586 177.584 -0.135 0.000 1.181 62 A CA 1.768 53.719 52.037 -0.143 0.000 0.623 62 A CB -1.111 17.905 19.000 0.026 0.000 0.818 62 A HN 0.734 nan 8.150 nan 0.000 0.443 63 Y N 1.292 121.493 120.300 -0.165 0.000 2.133 63 Y HA -0.184 4.367 4.550 0.000 0.000 0.287 63 Y C 2.640 178.402 175.900 -0.230 0.000 1.134 63 Y CA 2.450 60.455 58.100 -0.158 0.000 1.133 63 Y CB -0.815 37.571 38.460 -0.122 0.000 0.987 63 Y HN 0.300 nan 8.280 nan 0.000 0.502 64 T N 0.977 115.303 114.554 -0.381 0.000 2.720 64 T HA -0.192 4.158 4.350 0.000 0.000 0.268 64 T C 1.341 175.823 174.700 -0.363 0.000 1.037 64 T CA 1.789 63.636 62.100 -0.421 0.000 1.144 64 T CB -0.278 68.273 68.868 -0.529 0.000 0.864 64 T HN 0.434 nan 8.240 nan 0.000 0.444 65 N N 0.644 119.151 118.700 -0.322 0.000 2.236 65 N HA 0.105 4.845 4.740 0.000 0.000 0.196 65 N C -0.297 175.047 175.510 -0.277 0.000 1.114 65 N CA 0.077 52.969 53.050 -0.262 0.000 0.859 65 N CB 0.318 38.672 38.487 -0.222 0.000 0.982 65 N HN 0.449 nan 8.380 nan 0.000 0.493 66 K N 0.841 121.050 120.400 -0.317 0.000 3.150 66 K HA -0.152 4.168 4.320 0.000 0.000 0.267 66 K C -0.588 175.851 176.600 -0.269 0.000 1.028 66 K CA 0.479 56.598 56.287 -0.281 0.000 0.753 66 K CB -1.621 30.731 32.500 -0.247 0.000 1.288 66 K HN 0.303 nan 8.250 nan 0.000 0.473 67 I N 1.235 121.617 120.570 -0.314 0.000 2.428 67 I HA 0.284 4.455 4.170 0.000 0.000 0.296 67 I C 0.622 176.485 176.117 -0.425 0.000 0.985 67 I CA -0.793 60.255 61.300 -0.419 0.000 1.260 67 I CB 1.063 38.743 38.000 -0.534 0.000 1.389 67 I HN 0.023 nan 8.210 nan 0.000 0.484 68 R N 4.896 125.168 120.500 -0.381 0.000 2.599 68 R HA 0.542 4.882 4.340 0.000 0.000 0.295 68 R C -1.167 174.994 176.300 -0.231 0.000 0.963 68 R CA -0.836 55.117 56.100 -0.244 0.000 0.883 68 R CB 1.507 31.752 30.300 -0.092 0.000 1.171 68 R HN 0.302 nan 8.270 nan 0.000 0.450 69 F N 0.106 120.121 119.950 0.109 0.000 2.403 69 F HA 0.366 4.893 4.527 0.000 0.000 0.326 69 F C 1.532 177.381 175.800 0.082 0.000 1.081 69 F CA -0.421 57.643 58.000 0.105 0.000 1.041 69 F CB 0.965 39.996 39.000 0.052 0.000 1.234 69 F HN 0.435 nan 8.300 nan 0.000 0.503 70 T N -2.309 112.410 114.554 0.276 0.000 2.816 70 T HA 0.182 4.533 4.350 0.000 0.000 0.282 70 T C 0.967 175.772 174.700 0.174 0.000 0.993 70 T CA -0.466 61.743 62.100 0.182 0.000 0.994 70 T CB 1.176 70.135 68.868 0.151 0.000 1.025 70 T HN 0.634 nan 8.240 nan 0.000 0.529 71 E N 0.011 120.295 120.200 0.140 0.000 2.118 71 E HA -0.192 4.159 4.350 0.000 0.000 0.195 71 E C 1.664 178.328 176.600 0.107 0.000 0.992 71 E CA 1.482 57.949 56.400 0.112 0.000 0.804 71 E CB -0.760 28.996 29.700 0.094 0.000 0.741 71 E HN 0.798 nan 8.360 nan 0.000 0.458 72 Y N 0.900 121.210 120.300 0.016 0.000 2.181 72 Y HA -0.215 4.335 4.550 0.000 0.000 0.288 72 Y C 2.096 177.980 175.900 -0.026 0.000 1.146 72 Y CA 2.352 60.448 58.100 -0.006 0.000 1.164 72 Y CB -0.099 38.354 38.460 -0.012 0.000 0.982 72 Y HN 0.139 nan 8.280 nan 0.000 0.515 73 Q N -0.208 119.647 119.800 0.092 0.000 2.083 73 Q HA -0.160 4.180 4.340 0.000 0.000 0.198 73 Q C 2.059 177.966 176.000 -0.155 0.000 0.969 73 Q CA 1.638 57.414 55.803 -0.046 0.000 0.838 73 Q CB -0.131 28.641 28.738 0.057 0.000 0.900 73 Q HN 0.607 nan 8.270 nan 0.000 0.436 74 E N 0.773 120.945 120.200 -0.047 0.000 2.110 74 E HA -0.233 4.118 4.350 0.000 0.000 0.193 74 E C 1.856 178.411 176.600 -0.075 0.000 0.988 74 E CA 1.059 57.433 56.400 -0.043 0.000 0.804 74 E CB 0.032 29.780 29.700 0.081 0.000 0.745 74 E HN 0.218 nan 8.360 nan 0.000 0.458 75 E N 1.386 121.528 120.200 -0.097 0.000 2.051 75 E HA -0.164 4.186 4.350 0.000 0.000 0.192 75 E C 1.944 178.447 176.600 -0.161 0.000 0.991 75 E CA 1.055 57.384 56.400 -0.118 0.000 0.799 75 E CB -0.252 29.357 29.700 -0.153 0.000 0.748 75 E HN 0.210 nan 8.360 nan 0.000 0.449 76 L N 0.076 121.154 121.223 -0.240 0.000 2.083 76 L HA -0.133 4.207 4.340 0.000 0.000 0.209 76 L C 2.510 179.271 176.870 -0.182 0.000 1.083 76 L CA 0.986 55.688 54.840 -0.229 0.000 0.752 76 L CB -0.361 41.531 42.059 -0.279 0.000 0.899 76 L HN 0.231 nan 8.230 nan 0.000 0.433 77 I N -0.664 119.781 120.570 -0.208 0.000 2.252 77 I HA -0.290 3.880 4.170 0.000 0.000 0.245 77 I C 2.796 178.861 176.117 -0.087 0.000 1.102 77 I CA 1.066 62.242 61.300 -0.207 0.000 1.385 77 I CB -0.344 37.448 38.000 -0.346 0.000 1.064 77 I HN 0.244 nan 8.210 nan 0.000 0.414 78 R N 1.350 121.821 120.500 -0.048 0.000 2.091 78 R HA -0.123 4.217 4.340 0.000 0.000 0.238 78 R C 1.042 177.328 176.300 -0.025 0.000 1.136 78 R CA 1.052 57.150 56.100 -0.004 0.000 0.959 78 R CB -0.199 30.097 30.300 -0.006 0.000 0.856 78 R HN 0.464 nan 8.270 nan 0.000 0.437 82 E N 0.000 120.205 120.200 0.009 0.000 2.725 82 E HA 0.000 4.350 4.350 0.000 0.000 0.291 82 E CA 0.000 nan 56.400 nan 0.000 0.976 82 E CB 0.000 nan 29.700 nan 0.000 0.812 82 E HN 0.000 nan 8.360 nan 0.000 0.440