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 2ftr_1_B DATA FIRST_RESID 8 DATA SEQUENCE VKLIALYEQP EDKQAFDEHY FNTHAPLTRK IPGLRDXKVT RIVGSPXGES DATA SEQUENCE KFYLXCEXYY DDHESLQQAX RTDEGKASGK DAXKFAGKLL TLXIGEE 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 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 176.063 176.094 -0.052 0.000 1.182 8 V CA 0.000 62.228 62.300 -0.119 0.000 1.235 8 V CB 0.000 31.635 31.823 -0.313 0.000 1.184 9 K N 3.244 123.577 120.400 -0.113 0.000 2.498 9 K HA 0.854 5.174 4.320 0.001 0.000 0.254 9 K C -1.792 174.762 176.600 -0.076 0.000 0.933 9 K CA -0.900 55.270 56.287 -0.196 0.000 0.806 9 K CB 3.027 35.145 32.500 -0.637 0.000 1.301 9 K HN 0.482 nan 8.250 nan 0.000 0.432 10 L N 3.416 124.641 121.223 0.003 0.000 2.292 10 L HA 0.475 4.815 4.340 0.001 0.000 0.284 10 L C -1.223 175.636 176.870 -0.018 0.000 1.065 10 L CA -0.346 54.506 54.840 0.020 0.000 0.806 10 L CB 0.732 42.846 42.059 0.091 0.000 1.175 10 L HN 0.690 nan 8.230 nan 0.000 0.431 11 I N 5.330 125.882 120.570 -0.031 0.000 2.389 11 I HA 0.597 4.768 4.170 0.001 0.000 0.288 11 I C -0.173 175.922 176.117 -0.036 0.000 0.999 11 I CA -0.454 60.822 61.300 -0.040 0.000 1.129 11 I CB 1.747 39.706 38.000 -0.069 0.000 1.288 11 I HN 0.748 nan 8.210 nan 0.000 0.444 12 A N 7.046 129.861 122.820 -0.008 0.000 2.271 12 A HA 0.782 5.102 4.320 0.001 0.000 0.317 12 A C -1.133 176.374 177.584 -0.128 0.000 1.245 12 A CA -0.440 51.540 52.037 -0.094 0.000 0.857 12 A CB 0.957 19.965 19.000 0.012 0.000 1.175 12 A HN 0.590 nan 8.150 nan 0.000 0.512 13 L N 3.064 124.137 121.223 -0.249 0.000 2.333 13 L HA 0.682 5.022 4.340 0.001 0.000 0.280 13 L C -1.672 175.103 176.870 -0.158 0.000 1.004 13 L CA -0.406 54.341 54.840 -0.155 0.000 0.820 13 L CB 1.012 42.926 42.059 -0.242 0.000 1.247 13 L HN 0.602 nan 8.230 nan 0.000 0.416 14 Y N 2.785 123.169 120.300 0.140 0.000 2.335 14 Y HA 0.492 5.042 4.550 0.000 0.000 0.338 14 Y C 0.455 176.473 175.900 0.197 0.000 0.977 14 Y CA -0.636 57.552 58.100 0.147 0.000 1.114 14 Y CB 1.417 39.960 38.460 0.138 0.000 1.182 14 Y HN 0.592 nan 8.280 nan 0.000 0.463 15 E N 1.482 121.825 120.200 0.239 0.000 2.397 15 E HA 0.107 4.457 4.350 0.001 0.000 0.254 15 E C -0.467 176.093 176.600 -0.067 0.000 1.231 15 E CA -0.788 55.625 56.400 0.023 0.000 0.954 15 E CB 0.457 30.086 29.700 -0.117 0.000 1.024 15 E HN 0.431 nan 8.360 nan 0.000 0.481 16 Q N 2.159 121.870 119.800 -0.148 0.000 2.274 16 Q HA 0.094 4.434 4.340 0.001 0.000 0.280 16 Q C -2.000 173.813 176.000 -0.311 0.000 1.047 16 Q CA -1.009 54.643 55.803 -0.252 0.000 0.907 16 Q CB 0.107 28.732 28.738 -0.189 0.000 1.171 16 Q HN 0.302 nan 8.270 nan 0.000 0.381 17 P HA 0.139 nan 4.420 nan 0.000 0.281 17 P C 0.345 177.508 177.300 -0.229 0.000 1.249 17 P CA 0.030 62.939 63.100 -0.319 0.000 0.810 17 P CB 0.662 32.137 31.700 -0.375 0.000 1.008 18 E N 0.861 120.991 120.200 -0.117 0.000 2.150 18 E HA -0.133 4.217 4.350 0.001 0.000 0.193 18 E C 0.589 177.151 176.600 -0.064 0.000 0.985 18 E CA 1.338 57.689 56.400 -0.082 0.000 0.814 18 E CB -0.408 29.265 29.700 -0.045 0.000 0.752 18 E HN 0.580 nan 8.360 nan 0.000 0.466 19 D N -1.123 119.255 120.400 -0.036 0.000 2.454 19 D HA 0.276 4.916 4.640 0.001 0.000 0.247 19 D C 0.407 176.718 176.300 0.020 0.000 1.129 19 D CA -0.384 53.618 54.000 0.003 0.000 0.877 19 D CB 1.028 41.857 40.800 0.047 0.000 1.082 19 D HN 0.151 nan 8.370 nan 0.000 0.537 20 K N 0.892 121.269 120.400 -0.039 0.000 2.097 20 K HA -0.159 4.161 4.320 0.001 0.000 0.205 20 K C 1.828 178.534 176.600 0.176 0.000 1.050 20 K CA 0.803 57.069 56.287 -0.036 0.000 0.938 20 K CB 0.179 32.636 32.500 -0.071 0.000 0.718 20 K HN 0.237 nan 8.250 nan 0.000 0.442 21 Q N 0.531 120.416 119.800 0.141 0.000 2.084 21 Q HA -0.151 4.189 4.340 0.001 0.000 0.202 21 Q C 2.151 178.267 176.000 0.194 0.000 0.978 21 Q CA 1.546 57.447 55.803 0.163 0.000 0.844 21 Q CB -0.393 28.409 28.738 0.107 0.000 0.898 21 Q HN 0.541 nan 8.270 nan 0.000 0.426 22 A N -0.624 122.303 122.820 0.179 0.000 1.898 22 A HA -0.050 4.270 4.320 0.001 0.000 0.216 22 A C 1.923 179.669 177.584 0.269 0.000 1.181 22 A CA 1.534 53.684 52.037 0.189 0.000 0.620 22 A CB -0.884 18.210 19.000 0.157 0.000 0.819 22 A HN 0.688 nan 8.150 nan 0.000 0.442 23 F N 1.415 121.476 119.950 0.183 0.000 2.069 23 F HA -0.228 4.299 4.527 0.001 0.000 0.298 23 F C 1.816 177.816 175.800 0.335 0.000 1.113 23 F CA 2.307 60.478 58.000 0.286 0.000 1.214 23 F CB -0.265 38.822 39.000 0.146 0.000 0.978 23 F HN 0.248 nan 8.300 nan 0.000 0.474 24 D N 0.249 121.010 120.400 0.602 0.000 2.104 24 D HA -0.211 4.430 4.640 0.001 0.000 0.194 24 D C 2.274 178.832 176.300 0.429 0.000 0.994 24 D CA 1.396 55.767 54.000 0.618 0.000 0.830 24 D CB -0.648 40.486 40.800 0.557 0.000 0.959 24 D HN 0.430 nan 8.370 nan 0.000 0.452 25 E N 0.548 120.905 120.200 0.262 0.000 2.048 25 E HA -0.274 4.076 4.350 0.001 0.000 0.202 25 E C 2.040 178.659 176.600 0.031 0.000 1.021 25 E CA 1.545 58.029 56.400 0.141 0.000 0.825 25 E CB -0.380 29.384 29.700 0.106 0.000 0.756 25 E HN 0.468 nan 8.360 nan 0.000 0.454 26 H N -1.396 117.592 119.070 -0.137 0.000 2.321 26 H HA -0.150 4.407 4.556 0.000 0.000 0.300 26 H C 2.123 177.097 175.328 -0.589 0.000 1.087 26 H CA 2.071 57.875 56.048 -0.407 0.000 1.319 26 H CB -0.277 29.104 29.762 -0.634 0.000 1.379 26 H HN 0.261 nan 8.280 nan 0.000 0.501 27 Y N -0.311 119.673 120.300 -0.526 0.000 2.114 27 Y HA -0.234 4.316 4.550 0.001 0.000 0.284 27 Y C 1.623 177.273 175.900 -0.417 0.000 1.143 27 Y CA 1.943 59.675 58.100 -0.614 0.000 1.135 27 Y CB -0.434 37.558 38.460 -0.779 0.000 0.980 27 Y HN 0.180 nan 8.280 nan 0.000 0.499 28 F N -0.024 119.939 119.950 0.022 0.000 2.293 28 F HA -0.090 4.438 4.527 0.000 0.000 0.297 28 F C 1.924 177.660 175.800 -0.106 0.000 1.089 28 F CA 1.054 59.058 58.000 0.007 0.000 1.377 28 F CB -0.416 38.656 39.000 0.119 0.000 1.051 28 F HN 0.092 nan 8.300 nan 0.000 0.511 29 N N -1.299 117.407 118.700 0.009 0.000 2.409 29 N HA 0.011 4.751 4.740 0.001 0.000 0.174 29 N C 1.490 176.890 175.510 -0.185 0.000 1.037 29 N CA 1.200 54.209 53.050 -0.068 0.000 0.898 29 N CB -0.227 38.223 38.487 -0.061 0.000 1.010 29 N HN 0.170 nan 8.380 nan 0.000 0.445 30 T N -1.229 113.135 114.554 -0.317 0.000 3.138 30 T HA 0.037 4.388 4.350 0.001 0.000 0.245 30 T C 1.491 175.988 174.700 -0.338 0.000 0.982 30 T CA 0.161 62.034 62.100 -0.378 0.000 1.134 30 T CB 0.076 68.543 68.868 -0.667 0.000 1.032 30 T HN 0.156 nan 8.240 nan 0.000 0.442 31 H N 1.843 120.615 119.070 -0.496 0.000 2.299 31 H HA 0.260 4.816 4.556 0.000 0.000 0.302 31 H C 2.207 177.266 175.328 -0.449 0.000 1.078 31 H CA 1.823 57.597 56.048 -0.456 0.000 1.323 31 H CB -0.404 28.995 29.762 -0.605 0.000 1.381 31 H HN 0.299 nan 8.280 nan 0.000 0.498 32 A N 0.777 123.202 122.820 -0.657 0.000 1.902 32 A HA -0.064 4.256 4.320 0.001 0.000 0.217 32 A C -0.082 177.330 177.584 -0.286 0.000 1.181 32 A CA 1.473 53.225 52.037 -0.475 0.000 0.623 32 A CB -1.400 17.393 19.000 -0.345 0.000 0.818 32 A HN 0.450 nan 8.150 nan 0.000 0.443 33 P HA -0.137 nan 4.420 nan 0.000 0.216 33 P C 1.499 178.696 177.300 -0.173 0.000 1.150 33 P CA 0.818 63.823 63.100 -0.158 0.000 0.837 33 P CB -0.155 31.467 31.700 -0.130 0.000 0.786 34 L N -1.300 119.782 121.223 -0.236 0.000 2.042 34 L HA -0.180 4.160 4.340 0.001 0.000 0.210 34 L C 2.248 178.999 176.870 -0.198 0.000 1.076 34 L CA 1.898 56.615 54.840 -0.205 0.000 0.749 34 L CB -1.456 40.463 42.059 -0.234 0.000 0.893 34 L HN 0.045 nan 8.230 nan 0.000 0.432 35 T N -1.053 113.324 114.554 -0.296 0.000 2.867 35 T HA -0.136 4.214 4.350 0.001 0.000 0.268 35 T C 1.915 176.565 174.700 -0.084 0.000 1.057 35 T CA 0.901 62.888 62.100 -0.188 0.000 1.136 35 T CB -0.158 68.571 68.868 -0.231 0.000 0.874 35 T HN 0.278 nan 8.240 nan 0.000 0.466 36 R N 1.023 121.468 120.500 -0.093 0.000 2.237 36 R HA 0.046 4.387 4.340 0.001 0.000 0.219 36 R C 2.033 178.310 176.300 -0.038 0.000 1.080 36 R CA 0.765 56.834 56.100 -0.052 0.000 0.995 36 R CB -0.046 30.226 30.300 -0.048 0.000 0.875 36 R HN 0.374 nan 8.270 nan 0.000 0.462 37 K N 0.424 120.798 120.400 -0.043 0.000 2.459 37 K HA 0.102 4.422 4.320 0.001 0.000 0.193 37 K C 0.338 176.938 176.600 -0.000 0.000 1.030 37 K CA 0.238 56.510 56.287 -0.025 0.000 1.026 37 K CB 0.271 32.752 32.500 -0.033 0.000 0.809 37 K HN 0.136 nan 8.250 nan 0.000 0.504 38 I N 3.830 124.410 120.570 0.016 0.000 2.587 38 I HA 0.016 4.187 4.170 0.001 0.000 0.284 38 I C -2.186 173.980 176.117 0.082 0.000 1.134 38 I CA -2.087 59.251 61.300 0.063 0.000 1.410 38 I CB 0.180 38.252 38.000 0.121 0.000 1.392 38 I HN -0.208 nan 8.210 nan 0.000 0.545 39 P HA 0.035 nan 4.420 nan 0.000 0.265 39 P C 0.848 178.235 177.300 0.144 0.000 1.193 39 P CA 0.581 63.728 63.100 0.079 0.000 0.765 39 P CB 0.666 32.402 31.700 0.059 0.000 0.823 40 G N 1.529 110.399 108.800 0.116 0.000 2.217 40 G HA2 -0.263 3.697 3.960 0.001 0.000 0.246 40 G HA3 -0.263 3.697 3.960 0.001 0.000 0.246 40 G C -0.084 174.853 174.900 0.062 0.000 0.990 40 G CA -0.170 45.029 45.100 0.166 0.000 0.627 40 G HN 0.604 nan 8.290 nan 0.000 0.522 41 L N 1.593 122.781 121.223 -0.058 0.000 2.477 41 L HA 0.544 4.884 4.340 0.001 0.000 0.272 41 L C 1.587 178.312 176.870 -0.242 0.000 1.157 41 L CA 0.177 54.777 54.840 -0.400 0.000 0.889 41 L CB 0.522 42.452 42.059 -0.214 0.000 1.158 41 L HN 0.151 nan 8.230 nan 0.000 0.473 42 R N 2.131 122.464 120.500 -0.279 0.000 2.175 42 R HA 0.293 4.633 4.340 0.001 0.000 0.202 42 R C -0.072 176.170 176.300 -0.097 0.000 1.018 42 R CA 0.212 56.235 56.100 -0.129 0.000 1.029 42 R CB -0.269 29.980 30.300 -0.085 0.000 0.959 42 R HN 0.739 nan 8.270 nan 0.000 0.480 46 V N 2.072 122.096 119.914 0.184 0.000 2.398 46 V HA 0.475 4.595 4.120 0.001 0.000 0.286 46 V C -0.378 175.805 176.094 0.148 0.000 1.026 46 V CA -0.446 61.974 62.300 0.200 0.000 0.868 46 V CB 1.791 33.799 31.823 0.308 0.000 0.982 46 V HN 0.771 nan 8.190 nan 0.000 0.443 47 T N 5.427 120.040 114.554 0.099 0.000 2.791 47 T HA 0.428 4.779 4.350 0.001 0.000 0.288 47 T C -0.045 174.660 174.700 0.008 0.000 0.999 47 T CA -0.610 61.523 62.100 0.055 0.000 0.952 47 T CB 0.740 69.633 68.868 0.041 0.000 0.938 47 T HN 0.523 nan 8.240 nan 0.000 0.444 48 R N 2.630 123.126 120.500 -0.006 0.000 2.347 48 R HA 0.287 4.627 4.340 0.001 0.000 0.304 48 R C -0.010 176.231 176.300 -0.097 0.000 1.072 48 R CA -0.554 55.486 56.100 -0.101 0.000 0.980 48 R CB 0.429 30.681 30.300 -0.081 0.000 0.986 48 R HN 0.467 nan 8.270 nan 0.000 0.448 49 I N 5.199 125.685 120.570 -0.140 0.000 2.322 49 I HA -0.008 4.162 4.170 0.001 0.000 0.292 49 I C 1.421 177.510 176.117 -0.047 0.000 1.060 49 I CA 0.121 61.392 61.300 -0.048 0.000 1.309 49 I CB 1.131 39.150 38.000 0.031 0.000 1.415 49 I HN 0.529 nan 8.210 nan 0.000 0.492 50 V N 3.438 123.345 119.914 -0.013 0.000 3.621 50 V HA 0.713 4.833 4.120 0.001 0.000 0.285 50 V C 0.682 176.791 176.094 0.025 0.000 1.346 50 V CA 0.558 62.858 62.300 0.000 0.000 1.104 50 V CB -0.049 31.772 31.823 -0.003 0.000 0.913 50 V HN 0.893 nan 8.190 nan 0.000 0.432 51 G N 0.232 109.053 108.800 0.035 0.000 2.343 51 G HA2 0.428 4.389 3.960 0.001 0.000 0.289 51 G HA3 0.428 4.389 3.960 0.001 0.000 0.289 51 G C -0.780 174.148 174.900 0.047 0.000 1.295 51 G CA -0.037 45.087 45.100 0.040 0.000 0.869 51 G HN 0.952 nan 8.290 nan 0.000 0.522 52 S N -0.371 115.354 115.700 0.042 0.000 2.747 52 S HA 0.891 5.361 4.470 0.001 0.000 0.300 52 S C -2.164 172.454 174.600 0.029 0.000 1.121 52 S CA -0.859 57.366 58.200 0.042 0.000 0.995 52 S CB 1.359 64.586 63.200 0.044 0.000 1.113 52 S HN 0.604 nan 8.310 nan 0.000 0.547 56 E N 0.306 120.515 120.200 0.014 0.000 2.409 56 E HA 0.460 4.810 4.350 0.001 0.000 0.257 56 E C -0.515 176.097 176.600 0.020 0.000 1.150 56 E CA 0.233 56.642 56.400 0.015 0.000 0.942 56 E CB 1.395 31.096 29.700 0.001 0.000 0.979 56 E HN 0.280 nan 8.360 nan 0.000 0.447 57 S N 0.162 115.879 115.700 0.029 0.000 2.536 57 S HA 0.147 4.617 4.470 0.001 0.000 0.298 57 S C 0.603 175.184 174.600 -0.032 0.000 1.083 57 S CA -0.760 57.463 58.200 0.039 0.000 0.995 57 S CB 1.493 64.758 63.200 0.108 0.000 1.058 57 S HN 0.606 nan 8.310 nan 0.000 0.488 58 K N 2.220 122.538 120.400 -0.137 0.000 2.209 58 K HA -0.022 4.298 4.320 0.001 0.000 0.204 58 K C -0.540 175.758 176.600 -0.502 0.000 1.048 58 K CA 1.211 57.263 56.287 -0.392 0.000 0.940 58 K CB -0.073 32.045 32.500 -0.636 0.000 0.729 58 K HN 0.557 nan 8.250 nan 0.000 0.451 59 F N -1.112 118.852 119.950 0.023 0.000 2.432 59 F HA 0.221 4.748 4.527 0.000 0.000 0.329 59 F C 0.764 176.612 175.800 0.080 0.000 1.076 59 F CA -0.966 57.059 58.000 0.041 0.000 1.018 59 F CB 1.047 40.061 39.000 0.024 0.000 1.201 59 F HN -0.139 nan 8.300 nan 0.000 0.489 60 Y N 1.167 121.534 120.300 0.112 0.000 2.652 60 Y HA 0.562 5.112 4.550 0.001 0.000 0.275 60 Y C -0.637 175.251 175.900 -0.020 0.000 1.133 60 Y CA 0.088 58.166 58.100 -0.036 0.000 1.246 60 Y CB 0.636 38.954 38.460 -0.236 0.000 1.334 60 Y HN 0.477 nan 8.280 nan 0.000 0.493 67 Y N 0.920 121.275 120.300 0.091 0.000 2.576 67 Y HA 0.342 4.892 4.550 0.001 0.000 0.346 67 Y C 0.618 176.531 175.900 0.022 0.000 1.018 67 Y CA -1.050 57.074 58.100 0.041 0.000 1.050 67 Y CB 1.505 39.966 38.460 0.001 0.000 1.280 67 Y HN 0.578 nan 8.280 nan 0.000 0.474 68 D N 0.694 121.191 120.400 0.162 0.000 2.269 68 D HA -0.009 4.631 4.640 0.001 0.000 0.208 68 D C -0.492 175.836 176.300 0.047 0.000 0.963 68 D CA 1.554 55.603 54.000 0.081 0.000 0.864 68 D CB 0.045 40.883 40.800 0.064 0.000 0.936 68 D HN 0.751 nan 8.370 nan 0.000 0.505 69 D N -3.453 116.973 120.400 0.043 0.000 2.710 69 D HA 0.086 4.727 4.640 0.001 0.000 0.276 69 D C 0.664 176.935 176.300 -0.049 0.000 1.267 69 D CA -0.618 53.366 54.000 -0.026 0.000 0.772 69 D CB 0.532 41.346 40.800 0.022 0.000 1.299 69 D HN -0.271 nan 8.370 nan 0.000 0.421 70 H N 0.110 119.194 119.070 0.023 0.000 2.353 70 H HA -0.053 4.503 4.556 0.001 0.000 0.300 70 H C 1.044 176.352 175.328 -0.033 0.000 1.090 70 H CA 1.845 57.886 56.048 -0.011 0.000 1.327 70 H CB 0.224 29.980 29.762 -0.011 0.000 1.383 70 H HN 0.572 nan 8.280 nan 0.000 0.508 71 E N 0.287 120.551 120.200 0.107 0.000 2.077 71 E HA -0.112 4.239 4.350 0.001 0.000 0.193 71 E C 2.406 179.011 176.600 0.008 0.000 0.989 71 E CA 1.138 57.565 56.400 0.046 0.000 0.800 71 E CB 0.089 29.813 29.700 0.040 0.000 0.746 71 E HN 0.251 nan 8.360 nan 0.000 0.452 72 S N 1.031 116.741 115.700 0.017 0.000 2.368 72 S HA -0.150 4.320 4.470 0.001 0.000 0.225 72 S C 1.903 176.432 174.600 -0.119 0.000 1.030 72 S CA 0.707 58.915 58.200 0.013 0.000 0.999 72 S CB -0.208 63.051 63.200 0.099 0.000 0.844 72 S HN 0.160 nan 8.310 nan 0.000 0.459 73 L N 2.057 123.137 121.223 -0.238 0.000 2.046 73 L HA -0.109 4.231 4.340 0.001 0.000 0.208 73 L C 2.223 178.882 176.870 -0.352 0.000 1.077 73 L CA 1.818 56.293 54.840 -0.609 0.000 0.747 73 L CB -0.801 41.009 42.059 -0.415 0.000 0.896 73 L HN 0.151 nan 8.230 nan 0.000 0.432 74 Q N -0.570 119.137 119.800 -0.155 0.000 2.124 74 Q HA -0.184 4.157 4.340 0.001 0.000 0.202 74 Q C 2.196 178.145 176.000 -0.085 0.000 0.977 74 Q CA 1.394 57.140 55.803 -0.095 0.000 0.850 74 Q CB -0.368 28.344 28.738 -0.042 0.000 0.901 74 Q HN 0.651 nan 8.270 nan 0.000 0.429 75 Q N 0.379 120.135 119.800 -0.073 0.000 2.046 75 Q HA -0.001 4.339 4.340 0.001 0.000 0.200 75 Q C 1.066 177.035 176.000 -0.052 0.000 0.975 75 Q CA 0.864 56.641 55.803 -0.044 0.000 0.836 75 Q CB -0.487 28.241 28.738 -0.017 0.000 0.896 75 Q HN 0.276 nan 8.270 nan 0.000 0.428 79 T N -1.635 112.922 114.554 0.005 0.000 2.813 79 T HA 0.100 4.450 4.350 0.001 0.000 0.297 79 T C 0.853 175.561 174.700 0.014 0.000 1.036 79 T CA -0.317 61.790 62.100 0.012 0.000 1.044 79 T CB 1.007 69.888 68.868 0.022 0.000 0.993 79 T HN -0.157 nan 8.240 nan 0.000 0.535 80 D N 0.834 121.242 120.400 0.013 0.000 2.133 80 D HA -0.094 4.546 4.640 0.001 0.000 0.195 80 D C 2.013 178.321 176.300 0.015 0.000 0.997 80 D CA 1.514 55.522 54.000 0.013 0.000 0.840 80 D CB -0.191 40.615 40.800 0.009 0.000 0.947 80 D HN 0.750 nan 8.370 nan 0.000 0.452 81 E N -0.011 120.198 120.200 0.015 0.000 2.072 81 E HA -0.028 4.322 4.350 0.001 0.000 0.191 81 E C 2.199 178.812 176.600 0.021 0.000 0.985 81 E CA 1.153 57.560 56.400 0.012 0.000 0.801 81 E CB -0.585 29.122 29.700 0.012 0.000 0.750 81 E HN 0.305 nan 8.360 nan 0.000 0.452 82 G N 1.066 109.885 108.800 0.032 0.000 2.418 82 G HA2 -0.300 3.661 3.960 0.001 0.000 0.217 82 G HA3 -0.300 3.661 3.960 0.001 0.000 0.217 82 G C 1.386 176.312 174.900 0.042 0.000 1.158 82 G CA 0.862 45.986 45.100 0.041 0.000 0.771 82 G HN 0.155 nan 8.290 nan 0.000 0.545 83 K N 0.533 120.953 120.400 0.033 0.000 2.057 83 K HA 0.047 4.367 4.320 0.001 0.000 0.207 83 K C 2.954 179.583 176.600 0.049 0.000 1.049 83 K CA 1.013 57.322 56.287 0.037 0.000 0.931 83 K CB -0.228 32.288 32.500 0.026 0.000 0.714 83 K HN 0.264 nan 8.250 nan 0.000 0.440 84 A N 0.834 123.678 122.820 0.040 0.000 1.902 84 A HA -0.197 4.123 4.320 0.001 0.000 0.217 84 A C 2.218 179.844 177.584 0.071 0.000 1.181 84 A CA 2.067 54.130 52.037 0.045 0.000 0.623 84 A CB -0.725 18.288 19.000 0.021 0.000 0.818 84 A HN 0.287 nan 8.150 nan 0.000 0.443 85 S N -0.578 115.157 115.700 0.059 0.000 2.356 85 S HA -0.043 4.427 4.470 0.001 0.000 0.223 85 S C 2.072 176.823 174.600 0.251 0.000 1.032 85 S CA 1.830 60.087 58.200 0.094 0.000 1.005 85 S CB -0.742 62.465 63.200 0.012 0.000 0.867 85 S HN 0.690 nan 8.310 nan 0.000 0.449 86 G N 1.102 110.003 108.800 0.169 0.000 2.418 86 G HA2 -0.171 3.789 3.960 0.001 0.000 0.217 86 G HA3 -0.171 3.789 3.960 0.001 0.000 0.217 86 G C 1.567 176.555 174.900 0.146 0.000 1.158 86 G CA 0.721 45.916 45.100 0.158 0.000 0.771 86 G HN 0.546 nan 8.290 nan 0.000 0.545 87 K N 0.054 120.527 120.400 0.122 0.000 2.097 87 K HA -0.069 4.251 4.320 0.001 0.000 0.205 87 K C 2.139 178.827 176.600 0.147 0.000 1.050 87 K CA 1.264 57.615 56.287 0.107 0.000 0.938 87 K CB -0.137 32.411 32.500 0.080 0.000 0.718 87 K HN 0.317 nan 8.250 nan 0.000 0.442 88 D N 0.778 121.301 120.400 0.204 0.000 2.117 88 D HA -0.081 4.559 4.640 0.001 0.000 0.197 88 D C 0.607 177.114 176.300 0.344 0.000 0.987 88 D CA 0.883 55.050 54.000 0.279 0.000 0.829 88 D CB 0.037 41.043 40.800 0.342 0.000 0.961 88 D HN 0.203 nan 8.370 nan 0.000 0.460 92 F N 0.353 120.189 119.950 -0.190 0.000 2.698 92 F HA 0.546 5.073 4.527 0.000 0.000 0.295 92 F C 0.592 176.319 175.800 -0.122 0.000 1.124 92 F CA 0.677 58.501 58.000 -0.293 0.000 1.426 92 F CB 0.830 39.340 39.000 -0.817 0.000 1.120 92 F HN 0.005 nan 8.300 nan 0.000 0.583 93 A N 0.036 122.428 122.820 -0.714 0.000 2.504 93 A HA 0.478 4.798 4.320 0.001 0.000 0.263 93 A C 1.750 179.212 177.584 -0.204 0.000 0.885 93 A CA 0.186 51.880 52.037 -0.571 0.000 1.086 93 A CB -1.221 17.168 19.000 -1.019 0.000 1.203 93 A HN 0.390 nan 8.150 nan 0.000 0.496 94 G N 1.844 110.560 108.800 -0.139 0.000 2.442 94 G HA2 -0.274 3.686 3.960 0.001 0.000 0.219 94 G HA3 -0.274 3.686 3.960 0.001 0.000 0.219 94 G C 1.480 176.347 174.900 -0.054 0.000 1.141 94 G CA 1.297 46.355 45.100 -0.071 0.000 0.763 94 G HN 0.707 nan 8.290 nan 0.000 0.554 95 K N 0.241 120.610 120.400 -0.051 0.000 2.439 95 K HA 0.184 4.504 4.320 0.001 0.000 0.197 95 K C 1.787 178.368 176.600 -0.032 0.000 1.041 95 K CA 0.613 56.877 56.287 -0.038 0.000 0.970 95 K CB -0.188 32.291 32.500 -0.036 0.000 0.773 95 K HN 0.382 nan 8.250 nan 0.000 0.479 96 L N 0.841 122.053 121.223 -0.019 0.000 2.585 96 L HA 0.242 4.583 4.340 0.001 0.000 0.226 96 L C 0.312 177.188 176.870 0.010 0.000 1.113 96 L CA -0.515 54.337 54.840 0.020 0.000 0.876 96 L CB 0.232 42.346 42.059 0.091 0.000 1.072 96 L HN 0.137 nan 8.230 nan 0.000 0.468 97 L N 0.151 121.331 121.223 -0.071 0.000 2.295 97 L HA 0.483 4.823 4.340 0.001 0.000 0.285 97 L C -0.370 176.412 176.870 -0.146 0.000 1.035 97 L CA 0.378 55.082 54.840 -0.228 0.000 0.806 97 L CB 1.666 43.562 42.059 -0.273 0.000 1.214 97 L HN -0.183 nan 8.230 nan 0.000 0.426 98 T N 5.993 120.449 114.554 -0.163 0.000 2.807 98 T HA 0.615 4.965 4.350 0.001 0.000 0.279 98 T C -0.160 174.459 174.700 -0.135 0.000 0.993 98 T CA -0.344 61.696 62.100 -0.101 0.000 0.970 98 T CB 1.050 69.892 68.868 -0.044 0.000 0.950 98 T HN 0.464 nan 8.240 nan 0.000 0.441 102 G N 3.784 112.598 108.800 0.024 0.000 2.533 102 G HA2 0.771 4.732 3.960 0.001 0.000 0.304 102 G HA3 0.771 4.732 3.960 0.001 0.000 0.304 102 G C -1.402 173.512 174.900 0.024 0.000 1.263 102 G CA -0.433 44.678 45.100 0.019 0.000 0.964 102 G HN 0.545 nan 8.290 nan 0.000 0.479 103 E N 0.584 120.807 120.200 0.039 0.000 2.145 103 E HA 0.212 4.562 4.350 0.001 0.000 0.262 103 E C -0.341 176.276 176.600 0.029 0.000 0.883 103 E CA -0.365 56.053 56.400 0.030 0.000 0.748 103 E CB 2.430 32.174 29.700 0.072 0.000 1.140 103 E HN 0.581 nan 8.360 nan 0.000 0.417 104 E N 0.000 120.221 120.200 0.036 0.000 2.725 104 E HA 0.000 4.350 4.350 0.001 0.000 0.291 104 E CA 0.000 56.436 56.400 0.059 0.000 0.976 104 E CB 0.000 29.771 29.700 0.119 0.000 0.812 104 E HN 0.000 nan 8.360 nan 0.000 0.440