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 3bb5_1_F DATA FIRST_RESID 0 DATA SEQUENCE GXLYHLVXLE PEGEGAXDRI XEAXAILDGL APELPGLTEF RHGPNRDFEQ DATA SEQUENCE KSERYPYGFL CTFTDKAALD AYAVHPTHQR AGGXLVASCR NGADGILVVD DATA SEQUENCE LEV 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.925 174.900 0.042 0.000 0.946 0 G CA 0.000 45.111 45.100 0.019 0.000 0.502 3 Y N 1.717 122.081 120.300 0.107 0.000 2.434 3 Y HA 0.317 4.867 4.550 0.000 0.000 0.341 3 Y C 0.154 176.123 175.900 0.115 0.000 0.965 3 Y CA -0.933 57.212 58.100 0.074 0.000 1.205 3 Y CB 0.691 39.158 38.460 0.012 0.000 1.121 3 Y HN 0.431 nan 8.280 nan 0.000 0.507 4 H N 3.991 123.150 119.070 0.148 0.000 2.741 4 H HA 0.526 5.082 4.556 0.000 0.000 0.282 4 H C -1.442 173.884 175.328 -0.004 0.000 1.122 4 H CA -0.258 55.865 56.048 0.125 0.000 1.293 4 H CB 0.122 30.061 29.762 0.295 0.000 1.415 4 H HN 0.593 nan 8.280 nan 0.000 0.472 5 L N 6.018 127.067 121.223 -0.289 0.000 2.295 5 L HA 0.452 4.792 4.340 0.000 0.000 0.285 5 L C -0.530 176.001 176.870 -0.565 0.000 1.035 5 L CA -0.551 54.070 54.840 -0.366 0.000 0.806 5 L CB 1.584 43.506 42.059 -0.227 0.000 1.214 5 L HN 0.436 nan 8.230 nan 0.000 0.426 9 E N 3.006 123.345 120.200 0.232 0.000 2.267 9 E HA 0.315 4.666 4.350 0.000 0.000 0.241 9 E C -2.496 174.155 176.600 0.084 0.000 0.950 9 E CA -1.759 54.716 56.400 0.125 0.000 0.776 9 E CB 1.187 30.922 29.700 0.058 0.000 1.207 9 E HN 0.194 nan 8.360 nan 0.000 0.436 10 P HA 0.092 nan 4.420 nan 0.000 0.271 10 P C -0.577 176.740 177.300 0.028 0.000 1.216 10 P CA 0.278 63.408 63.100 0.050 0.000 0.776 10 P CB 0.741 32.463 31.700 0.036 0.000 0.881 11 E N 1.117 121.330 120.200 0.021 0.000 2.278 11 E HA 0.650 5.000 4.350 0.000 0.000 0.272 11 E C -0.149 176.455 176.600 0.008 0.000 0.890 11 E CA -0.326 56.081 56.400 0.012 0.000 0.770 11 E CB 1.454 31.161 29.700 0.012 0.000 1.212 11 E HN 0.806 nan 8.360 nan 0.000 0.415 12 G N -0.433 108.369 108.800 0.003 0.000 2.392 12 G HA2 0.504 4.464 3.960 0.000 0.000 0.677 12 G HA3 0.504 4.464 3.960 0.000 0.000 0.677 12 G C 0.028 174.927 174.900 -0.002 0.000 1.334 12 G CA 0.412 45.513 45.100 0.001 0.000 0.961 12 G HN 1.567 nan 8.290 nan 0.000 0.616 13 E N -0.493 119.705 120.200 -0.003 0.000 2.366 13 E HA 0.585 4.935 4.350 0.000 0.000 0.266 13 E C 1.751 178.346 176.600 -0.008 0.000 1.015 13 E CA 1.142 57.538 56.400 -0.005 0.000 0.906 13 E CB 0.463 30.160 29.700 -0.005 0.000 0.979 13 E HN 2.706 nan 8.360 nan 0.000 0.443 14 G N 0.635 109.428 108.800 -0.011 0.000 2.143 14 G HA2 0.117 4.077 3.960 0.000 0.000 0.249 14 G HA3 0.117 4.077 3.960 0.000 0.000 0.249 14 G C 0.805 175.693 174.900 -0.021 0.000 0.981 14 G CA 0.670 45.760 45.100 -0.016 0.000 0.665 14 G HN 1.943 nan 8.290 nan 0.000 0.528 18 R N 1.722 122.193 120.500 -0.048 0.000 2.092 18 R HA 0.171 4.511 4.340 0.000 0.000 0.231 18 R C 1.225 177.493 176.300 -0.054 0.000 1.119 18 R CA 0.750 56.824 56.100 -0.043 0.000 0.970 18 R CB -0.506 29.777 30.300 -0.028 0.000 0.864 18 R HN 0.175 nan 8.270 nan 0.000 0.440 25 I N 1.112 121.597 120.570 -0.141 0.000 2.163 25 I HA -0.276 3.894 4.170 0.000 0.000 0.243 25 I C 2.354 178.333 176.117 -0.229 0.000 1.085 25 I CA 1.818 63.029 61.300 -0.148 0.000 1.347 25 I CB -0.232 37.693 38.000 -0.124 0.000 1.044 25 I HN 0.382 nan 8.210 nan 0.000 0.408 26 L N -0.102 120.903 121.223 -0.364 0.000 2.093 26 L HA -0.228 4.112 4.340 0.000 0.000 0.208 26 L C 2.376 178.763 176.870 -0.804 0.000 1.085 26 L CA 1.227 55.702 54.840 -0.609 0.000 0.755 26 L CB -0.690 40.843 42.059 -0.876 0.000 0.904 26 L HN 0.376 nan 8.230 nan 0.000 0.435 27 D N 0.412 120.429 120.400 -0.638 0.000 2.117 27 D HA -0.164 4.476 4.640 0.000 0.000 0.197 27 D C 1.996 178.215 176.300 -0.134 0.000 0.987 27 D CA 1.519 55.371 54.000 -0.247 0.000 0.829 27 D CB 0.157 41.019 40.800 0.103 0.000 0.961 27 D HN 0.333 nan 8.370 nan 0.000 0.460 28 G N 0.781 109.507 108.800 -0.124 0.000 2.509 28 G HA2 -0.185 3.775 3.960 0.000 0.000 0.218 28 G HA3 -0.185 3.775 3.960 0.000 0.000 0.218 28 G C 1.607 176.443 174.900 -0.107 0.000 1.124 28 G CA 0.515 45.563 45.100 -0.087 0.000 0.776 28 G HN 0.331 nan 8.290 nan 0.000 0.547 29 L N 0.553 121.678 121.223 -0.164 0.000 2.249 29 L HA 0.468 4.808 4.340 0.000 0.000 0.207 29 L C 2.928 179.716 176.870 -0.137 0.000 1.090 29 L CA 1.595 56.328 54.840 -0.178 0.000 0.802 29 L CB -0.475 41.445 42.059 -0.231 0.000 0.947 29 L HN 0.141 nan 8.230 nan 0.000 0.453 30 A N 1.142 123.883 122.820 -0.132 0.000 1.884 30 A HA -0.161 4.159 4.320 0.000 0.000 0.219 30 A C -0.030 177.531 177.584 -0.040 0.000 1.197 30 A CA 2.257 54.248 52.037 -0.076 0.000 0.637 30 A CB -2.305 16.659 19.000 -0.060 0.000 0.827 30 A HN 0.500 nan 8.150 nan 0.000 0.450 31 P HA -0.120 nan 4.420 nan 0.000 0.222 31 P C 0.768 178.060 177.300 -0.012 0.000 1.147 31 P CA 1.219 64.310 63.100 -0.016 0.000 0.790 31 P CB -0.162 31.531 31.700 -0.012 0.000 0.780 32 E N -0.728 119.455 120.200 -0.027 0.000 2.442 32 E HA 0.080 4.430 4.350 0.000 0.000 0.195 32 E C 0.503 177.104 176.600 0.002 0.000 1.030 32 E CA 0.152 56.544 56.400 -0.014 0.000 0.869 32 E CB 0.050 29.731 29.700 -0.031 0.000 0.857 32 E HN 0.333 nan 8.360 nan 0.000 0.505 33 L N 2.576 123.800 121.223 0.002 0.000 2.264 33 L HA 0.210 4.550 4.340 0.000 0.000 0.287 33 L C -1.775 175.124 176.870 0.049 0.000 1.039 33 L CA -1.812 53.055 54.840 0.045 0.000 0.829 33 L CB 1.030 43.139 42.059 0.083 0.000 1.211 33 L HN -0.196 nan 8.230 nan 0.000 0.427 34 P HA -0.136 nan 4.420 nan 0.000 0.219 34 P C 1.397 178.732 177.300 0.057 0.000 1.146 34 P CA 0.938 64.065 63.100 0.044 0.000 0.808 34 P CB 0.333 32.058 31.700 0.042 0.000 0.779 35 G N -1.242 107.613 108.800 0.092 0.000 2.777 35 G HA2 0.011 3.971 3.960 0.000 0.000 0.211 35 G HA3 0.011 3.971 3.960 0.000 0.000 0.211 35 G C 0.333 175.332 174.900 0.163 0.000 1.149 35 G CA -0.171 45.009 45.100 0.133 0.000 0.785 35 G HN 0.257 nan 8.290 nan 0.000 0.536 36 L N 2.424 123.701 121.223 0.091 0.000 2.259 36 L HA 0.285 4.625 4.340 0.000 0.000 0.288 36 L C 1.711 178.516 176.870 -0.109 0.000 1.051 36 L CA -0.289 54.475 54.840 -0.126 0.000 0.824 36 L CB 1.264 43.222 42.059 -0.167 0.000 1.206 36 L HN 0.206 nan 8.230 nan 0.000 0.429 37 T N -0.048 114.427 114.554 -0.132 0.000 3.051 37 T HA 0.142 4.492 4.350 0.000 0.000 0.255 37 T C 0.519 175.167 174.700 -0.086 0.000 1.085 37 T CA 0.012 62.068 62.100 -0.074 0.000 1.109 37 T CB 0.320 69.163 68.868 -0.042 0.000 0.921 37 T HN 0.552 nan 8.240 nan 0.000 0.488 38 E N -0.376 119.740 120.200 -0.140 0.000 2.321 38 E HA 0.503 4.853 4.350 0.000 0.000 0.281 38 E C -2.253 174.298 176.600 -0.081 0.000 0.910 38 E CA -0.917 55.419 56.400 -0.107 0.000 0.770 38 E CB 1.879 31.490 29.700 -0.149 0.000 1.225 38 E HN 0.201 nan 8.360 nan 0.000 0.417 39 F N 4.544 124.411 119.950 -0.139 0.000 2.493 39 F HA 0.626 5.153 4.527 0.000 0.000 0.329 39 F C -1.180 174.608 175.800 -0.021 0.000 1.126 39 F CA -0.513 57.435 58.000 -0.086 0.000 0.937 39 F CB 0.956 39.924 39.000 -0.053 0.000 1.146 39 F HN 0.319 nan 8.300 nan 0.000 0.442 40 R N 3.922 123.962 120.500 -0.766 0.000 2.725 40 R HA 0.394 4.734 4.340 0.000 0.000 0.277 40 R C -1.593 174.332 176.300 -0.625 0.000 0.987 40 R CA -0.951 54.806 56.100 -0.572 0.000 0.901 40 R CB 1.937 32.042 30.300 -0.325 0.000 1.207 40 R HN 0.998 nan 8.270 nan 0.000 0.463 41 H N -2.005 116.790 119.070 -0.457 0.000 2.996 41 H HA 0.833 5.389 4.556 0.000 0.000 0.368 41 H C -0.404 174.772 175.328 -0.254 0.000 1.185 41 H CA -0.803 55.078 56.048 -0.277 0.000 1.160 41 H CB 2.287 31.996 29.762 -0.089 0.000 1.820 41 H HN 0.869 nan 8.280 nan 0.000 0.547 42 G N 0.539 109.051 108.800 -0.480 0.000 2.349 42 G HA2 0.391 4.351 3.960 0.000 0.000 0.294 42 G HA3 0.391 4.351 3.960 0.000 0.000 0.294 42 G C -3.332 170.990 174.900 -0.964 0.000 1.380 42 G CA -1.303 43.440 45.100 -0.594 0.000 0.811 42 G HN 0.617 nan 8.290 nan 0.000 0.519 43 P HA 0.194 nan 4.420 nan 0.000 0.275 43 P C -0.723 176.462 177.300 -0.192 0.000 1.227 43 P CA -0.428 62.557 63.100 -0.192 0.000 0.781 43 P CB 1.040 32.770 31.700 0.050 0.000 0.906 44 N N 2.929 121.547 118.700 -0.136 0.000 2.399 44 N HA 0.018 4.758 4.740 0.000 0.000 0.259 44 N C 1.074 176.474 175.510 -0.183 0.000 1.160 44 N CA -0.059 52.908 53.050 -0.138 0.000 0.946 44 N CB 0.112 38.562 38.487 -0.062 0.000 1.156 44 N HN 0.120 nan 8.380 nan 0.000 0.489 45 R N 1.693 122.000 120.500 -0.321 0.000 2.193 45 R HA -0.052 4.288 4.340 0.000 0.000 0.213 45 R C -0.244 175.675 176.300 -0.636 0.000 1.055 45 R CA 0.192 55.960 56.100 -0.553 0.000 0.995 45 R CB -0.805 28.920 30.300 -0.957 0.000 0.893 45 R HN 0.671 nan 8.270 nan 0.000 0.459 46 D N 0.227 120.351 120.400 -0.459 0.000 2.890 46 D HA -0.201 4.439 4.640 0.000 0.000 0.226 46 D C 0.074 176.247 176.300 -0.211 0.000 1.207 46 D CA 0.172 54.025 54.000 -0.245 0.000 0.764 46 D CB -1.082 39.645 40.800 -0.121 0.000 0.948 46 D HN 0.053 nan 8.370 nan 0.000 0.404 47 F N 0.453 120.405 119.950 0.003 0.000 2.333 47 F HA -0.031 4.496 4.527 0.000 0.000 0.300 47 F C 2.278 178.079 175.800 0.003 0.000 1.083 47 F CA 1.141 59.142 58.000 0.001 0.000 1.395 47 F CB -0.055 38.943 39.000 -0.002 0.000 1.056 47 F HN 0.315 nan 8.300 nan 0.000 0.529 48 E N -0.512 119.777 120.200 0.148 0.000 2.474 48 E HA 0.013 4.364 4.350 0.000 0.000 0.195 48 E C 0.113 176.744 176.600 0.052 0.000 1.039 48 E CA 0.033 56.489 56.400 0.093 0.000 0.881 48 E CB 0.020 29.766 29.700 0.076 0.000 0.970 48 E HN 0.350 nan 8.360 nan 0.000 0.486 49 Q N 0.281 120.101 119.800 0.033 0.000 2.460 49 Q HA -0.219 4.121 4.340 0.000 0.000 0.311 49 Q C -0.177 175.831 176.000 0.014 0.000 1.396 49 Q CA 0.632 56.443 55.803 0.013 0.000 0.838 49 Q CB -1.401 27.346 28.738 0.016 0.000 1.140 49 Q HN 0.219 nan 8.270 nan 0.000 0.415 50 K N -0.029 120.382 120.400 0.018 0.000 2.506 50 K HA 0.156 4.476 4.320 0.000 0.000 0.204 50 K C 0.322 176.944 176.600 0.037 0.000 1.045 50 K CA 0.682 56.983 56.287 0.024 0.000 1.074 50 K CB 1.005 33.523 32.500 0.029 0.000 0.842 50 K HN 0.330 nan 8.250 nan 0.000 0.514 51 S N -0.830 114.890 115.700 0.033 0.000 2.779 51 S HA 0.111 4.581 4.470 0.000 0.000 0.235 51 S C 0.370 174.986 174.600 0.026 0.000 0.764 51 S CA -0.552 57.694 58.200 0.077 0.000 1.050 51 S CB 0.062 63.344 63.200 0.137 0.000 1.485 51 S HN 0.037 nan 8.310 nan 0.000 0.485 52 E N 1.880 122.064 120.200 -0.027 0.000 2.333 52 E HA -0.083 4.267 4.350 0.000 0.000 0.198 52 E C 1.766 178.313 176.600 -0.089 0.000 1.007 52 E CA 0.386 56.760 56.400 -0.045 0.000 0.845 52 E CB -0.106 29.570 29.700 -0.040 0.000 0.766 52 E HN 0.698 nan 8.360 nan 0.000 0.507 53 R N 0.085 120.467 120.500 -0.196 0.000 2.189 53 R HA -0.095 4.245 4.340 0.000 0.000 0.218 53 R C 0.004 176.059 176.300 -0.408 0.000 1.074 53 R CA 0.719 56.590 56.100 -0.381 0.000 0.991 53 R CB 0.219 30.121 30.300 -0.664 0.000 0.883 53 R HN 0.025 nan 8.270 nan 0.000 0.457 54 Y N 0.277 120.577 120.300 -0.000 0.000 2.805 54 Y HA 0.324 4.874 4.550 0.000 0.000 0.339 54 Y C -1.799 174.110 175.900 0.015 0.000 1.012 54 Y CA -2.974 55.132 58.100 0.009 0.000 1.262 54 Y CB 1.718 40.171 38.460 -0.011 0.000 1.100 54 Y HN 0.056 nan 8.280 nan 0.000 0.559 55 P HA -0.088 nan 4.420 nan 0.000 0.233 55 P C -0.470 176.951 177.300 0.202 0.000 1.167 55 P CA 1.134 64.315 63.100 0.135 0.000 0.770 55 P CB 0.647 32.417 31.700 0.117 0.000 0.837 56 Y N -0.732 119.619 120.300 0.085 0.000 2.544 56 Y HA 0.578 5.128 4.550 0.000 0.000 0.342 56 Y C -0.058 175.894 175.900 0.086 0.000 1.062 56 Y CA -0.235 57.918 58.100 0.088 0.000 1.023 56 Y CB 2.059 40.584 38.460 0.109 0.000 1.308 56 Y HN -0.042 nan 8.280 nan 0.000 0.457 57 G N 2.070 110.784 108.800 -0.143 0.000 2.548 57 G HA2 0.588 4.549 3.960 0.000 0.000 0.301 57 G HA3 0.588 4.549 3.960 0.000 0.000 0.301 57 G C -2.119 172.794 174.900 0.020 0.000 1.349 57 G CA -0.448 44.631 45.100 -0.035 0.000 0.792 57 G HN 0.859 nan 8.290 nan 0.000 0.481 58 F N -1.960 117.940 119.950 -0.083 0.000 2.711 58 F HA 0.881 5.408 4.527 0.000 0.000 0.313 58 F C -1.959 173.760 175.800 -0.135 0.000 1.141 58 F CA -1.510 56.409 58.000 -0.136 0.000 0.941 58 F CB 1.993 40.979 39.000 -0.023 0.000 1.349 58 F HN 0.656 nan 8.300 nan 0.000 0.464 59 L N 2.080 123.320 121.223 0.029 0.000 2.439 59 L HA 0.742 5.082 4.340 0.000 0.000 0.270 59 L C -1.648 175.214 176.870 -0.013 0.000 0.972 59 L CA -0.420 54.377 54.840 -0.071 0.000 0.836 59 L CB 1.666 43.603 42.059 -0.203 0.000 1.255 59 L HN 0.989 nan 8.230 nan 0.000 0.404 60 C N 2.569 121.889 119.300 0.033 0.000 2.281 60 C HA 0.663 5.123 4.460 0.000 0.000 0.325 60 C C 0.373 175.041 174.990 -0.536 0.000 1.282 60 C CA -0.549 58.311 59.018 -0.264 0.000 1.640 60 C CB 0.807 28.248 27.740 -0.499 0.000 2.288 60 C HN 0.835 nan 8.230 nan 0.000 0.507 61 T N 4.149 118.351 114.554 -0.587 0.000 2.728 61 T HA 0.464 4.814 4.350 0.000 0.000 0.296 61 T C -0.535 173.863 174.700 -0.503 0.000 0.940 61 T CA 0.253 62.057 62.100 -0.494 0.000 1.013 61 T CB -0.058 68.552 68.868 -0.430 0.000 0.912 61 T HN 0.386 nan 8.240 nan 0.000 0.484 62 F N 1.512 121.458 119.950 -0.007 0.000 2.480 62 F HA 0.341 4.868 4.527 0.000 0.000 0.329 62 F C 1.898 177.721 175.800 0.038 0.000 1.091 62 F CA -1.187 56.806 58.000 -0.012 0.000 0.972 62 F CB 1.538 40.511 39.000 -0.044 0.000 1.150 62 F HN 0.568 nan 8.300 nan 0.000 0.467 63 T N -2.546 112.140 114.554 0.221 0.000 3.023 63 T HA 0.120 4.470 4.350 0.000 0.000 0.266 63 T C -0.238 174.534 174.700 0.120 0.000 1.093 63 T CA 0.968 63.153 62.100 0.140 0.000 1.129 63 T CB -0.522 68.403 68.868 0.095 0.000 0.899 63 T HN 0.629 nan 8.240 nan 0.000 0.491 64 D N -1.163 119.310 120.400 0.121 0.000 2.692 64 D HA 0.338 4.978 4.640 0.000 0.000 0.290 64 D C 0.411 176.719 176.300 0.012 0.000 1.281 64 D CA -0.998 53.040 54.000 0.064 0.000 0.804 64 D CB 0.976 41.800 40.800 0.040 0.000 1.331 64 D HN -0.152 nan 8.370 nan 0.000 0.432 65 K N 0.328 120.721 120.400 -0.012 0.000 2.103 65 K HA -0.008 4.312 4.320 0.000 0.000 0.207 65 K C 1.752 178.300 176.600 -0.087 0.000 1.048 65 K CA 2.128 58.380 56.287 -0.058 0.000 0.930 65 K CB -0.801 31.681 32.500 -0.030 0.000 0.716 65 K HN 0.486 nan 8.250 nan 0.000 0.444 66 A N 0.183 122.975 122.820 -0.047 0.000 2.015 66 A HA 0.028 4.348 4.320 0.000 0.000 0.219 66 A C 2.300 179.850 177.584 -0.057 0.000 1.163 66 A CA 1.713 53.725 52.037 -0.042 0.000 0.646 66 A CB -0.794 18.199 19.000 -0.011 0.000 0.806 66 A HN 0.431 nan 8.150 nan 0.000 0.448 67 A N -0.383 122.403 122.820 -0.057 0.000 1.897 67 A HA 0.048 4.368 4.320 0.000 0.000 0.215 67 A C 2.072 179.465 177.584 -0.317 0.000 1.181 67 A CA 1.551 53.568 52.037 -0.033 0.000 0.620 67 A CB -0.567 18.516 19.000 0.137 0.000 0.821 67 A HN 0.696 nan 8.150 nan 0.000 0.443 68 L N 0.127 120.958 121.223 -0.655 0.000 2.083 68 L HA -0.151 4.189 4.340 0.000 0.000 0.209 68 L C 1.500 178.082 176.870 -0.479 0.000 1.083 68 L CA 2.436 56.609 54.840 -1.111 0.000 0.752 68 L CB -0.658 40.921 42.059 -0.801 0.000 0.899 68 L HN 0.323 nan 8.230 nan 0.000 0.433 69 D N -0.053 120.196 120.400 -0.251 0.000 2.117 69 D HA -0.106 4.534 4.640 0.000 0.000 0.198 69 D C 2.218 178.477 176.300 -0.067 0.000 0.982 69 D CA 1.486 55.413 54.000 -0.122 0.000 0.828 69 D CB -0.193 40.561 40.800 -0.076 0.000 0.967 69 D HN 0.485 nan 8.370 nan 0.000 0.464 70 A N 0.427 123.222 122.820 -0.041 0.000 1.908 70 A HA -0.237 4.083 4.320 0.000 0.000 0.218 70 A C 2.206 179.842 177.584 0.086 0.000 1.181 70 A CA 1.457 53.514 52.037 0.033 0.000 0.627 70 A CB -1.117 17.918 19.000 0.057 0.000 0.818 70 A HN 0.365 nan 8.150 nan 0.000 0.445 71 Y N 0.642 120.882 120.300 -0.101 0.000 2.145 71 Y HA -0.102 4.448 4.550 0.000 0.000 0.286 71 Y C 2.632 178.409 175.900 -0.204 0.000 1.145 71 Y CA 1.428 59.455 58.100 -0.123 0.000 1.148 71 Y CB -0.637 37.730 38.460 -0.154 0.000 0.981 71 Y HN 0.321 nan 8.280 nan 0.000 0.507 72 A N 0.292 122.973 122.820 -0.231 0.000 1.859 72 A HA -0.262 4.058 4.320 0.000 0.000 0.217 72 A C 2.250 179.843 177.584 0.014 0.000 1.198 72 A CA 3.143 55.060 52.037 -0.200 0.000 0.629 72 A CB -1.743 17.220 19.000 -0.062 0.000 0.830 72 A HN 0.746 nan 8.150 nan 0.000 0.446 73 V N -3.201 116.718 119.914 0.009 0.000 3.380 73 V HA 0.035 4.155 4.120 0.000 0.000 0.268 73 V C 1.074 177.184 176.094 0.027 0.000 1.168 73 V CA 0.867 63.181 62.300 0.024 0.000 1.156 73 V CB -1.330 30.492 31.823 -0.002 0.000 0.785 73 V HN 0.604 nan 8.190 nan 0.000 0.487 74 H N 2.428 121.480 119.070 -0.030 0.000 2.929 74 H HA 0.184 4.740 4.556 0.000 0.000 0.317 74 H C -1.689 173.626 175.328 -0.022 0.000 1.031 74 H CA -1.437 54.596 56.048 -0.025 0.000 1.466 74 H CB 1.885 31.628 29.762 -0.031 0.000 1.482 74 H HN 0.181 nan 8.280 nan 0.000 0.561 75 P HA -0.140 nan 4.420 nan 0.000 0.216 75 P C 1.370 178.707 177.300 0.061 0.000 1.150 75 P CA 1.581 64.647 63.100 -0.058 0.000 0.843 75 P CB 0.219 31.840 31.700 -0.132 0.000 0.787 76 T N -1.865 112.853 114.554 0.274 0.000 2.746 76 T HA -0.209 4.141 4.350 0.000 0.000 0.267 76 T C 1.740 176.463 174.700 0.038 0.000 1.039 76 T CA 1.250 63.443 62.100 0.155 0.000 1.142 76 T CB -1.007 67.945 68.868 0.139 0.000 0.866 76 T HN 0.339 nan 8.240 nan 0.000 0.444 77 H N 1.344 120.391 119.070 -0.039 0.000 2.326 77 H HA -0.030 4.526 4.556 0.000 0.000 0.301 77 H C 2.186 177.435 175.328 -0.132 0.000 1.081 77 H CA 1.466 57.389 56.048 -0.210 0.000 1.334 77 H CB -0.041 29.419 29.762 -0.503 0.000 1.385 77 H HN 0.431 nan 8.280 nan 0.000 0.504 78 Q N 0.310 119.959 119.800 -0.252 0.000 2.135 78 Q HA -0.177 4.163 4.340 0.000 0.000 0.204 78 Q C 2.595 178.474 176.000 -0.201 0.000 0.981 78 Q CA 1.317 56.972 55.803 -0.246 0.000 0.856 78 Q CB -0.085 28.599 28.738 -0.090 0.000 0.902 78 Q HN 0.423 nan 8.270 nan 0.000 0.425 79 R N 0.395 120.812 120.500 -0.138 0.000 2.073 79 R HA -0.136 4.204 4.340 0.000 0.000 0.234 79 R C 2.189 178.415 176.300 -0.123 0.000 1.134 79 R CA 1.291 57.329 56.100 -0.103 0.000 0.952 79 R CB -0.240 30.021 30.300 -0.065 0.000 0.850 79 R HN 0.237 nan 8.270 nan 0.000 0.433 80 A N 0.289 123.015 122.820 -0.157 0.000 1.902 80 A HA -0.055 4.265 4.320 0.000 0.000 0.217 80 A C 2.366 179.870 177.584 -0.134 0.000 1.181 80 A CA 1.643 53.597 52.037 -0.138 0.000 0.623 80 A CB -1.245 17.671 19.000 -0.140 0.000 0.818 80 A HN 0.592 nan 8.150 nan 0.000 0.443 81 G N -0.148 108.493 108.800 -0.264 0.000 2.469 81 G HA2 0.131 4.091 3.960 0.000 0.000 0.219 81 G HA3 0.131 4.091 3.960 0.000 0.000 0.219 81 G C 1.051 175.903 174.900 -0.080 0.000 1.150 81 G CA 1.025 46.011 45.100 -0.191 0.000 0.763 81 G HN 0.853 nan 8.290 nan 0.000 0.561 85 V N 1.480 121.426 119.914 0.052 0.000 2.324 85 V HA -0.304 3.816 4.120 0.000 0.000 0.250 85 V C 2.606 178.719 176.094 0.031 0.000 1.060 85 V CA 2.493 64.819 62.300 0.044 0.000 1.042 85 V CB -0.708 31.134 31.823 0.032 0.000 0.650 85 V HN 0.519 nan 8.190 nan 0.000 0.450 86 A N -1.282 121.549 122.820 0.019 0.000 2.121 86 A HA -0.111 4.209 4.320 0.000 0.000 0.218 86 A C 2.286 179.878 177.584 0.014 0.000 1.154 86 A CA 1.817 53.861 52.037 0.011 0.000 0.679 86 A CB -0.276 18.724 19.000 0.001 0.000 0.795 86 A HN 0.507 nan 8.150 nan 0.000 0.458 87 S N -1.943 113.771 115.700 0.023 0.000 2.523 87 S HA 0.179 4.649 4.470 0.000 0.000 0.217 87 S C 0.248 174.869 174.600 0.034 0.000 0.996 87 S CA -0.256 57.958 58.200 0.022 0.000 0.921 87 S CB -0.090 63.123 63.200 0.021 0.000 0.829 87 S HN 0.587 nan 8.310 nan 0.000 0.495 88 C N 1.570 120.898 119.300 0.045 0.000 2.470 88 C HA 0.537 4.997 4.460 0.000 0.000 0.341 88 C C 0.587 175.602 174.990 0.043 0.000 1.190 88 C CA -1.322 57.730 59.018 0.056 0.000 1.904 88 C CB 1.043 28.832 27.740 0.083 0.000 2.354 88 C HN 0.429 nan 8.230 nan 0.000 0.509 89 R N 1.547 122.071 120.500 0.040 0.000 2.458 89 R HA 0.044 4.384 4.340 0.000 0.000 0.303 89 R C 0.353 176.670 176.300 0.028 0.000 1.013 89 R CA 0.817 56.932 56.100 0.024 0.000 1.026 89 R CB -0.422 29.885 30.300 0.012 0.000 0.948 89 R HN 0.919 nan 8.270 nan 0.000 0.417 90 N N 2.989 121.702 118.700 0.021 0.000 2.740 90 N HA -0.264 4.476 4.740 0.000 0.000 0.248 90 N C 0.531 176.058 175.510 0.029 0.000 1.062 90 N CA 0.448 53.511 53.050 0.022 0.000 0.704 90 N CB -0.832 37.666 38.487 0.020 0.000 0.968 90 N HN 1.078 nan 8.380 nan 0.000 0.547 91 G N 0.301 109.120 108.800 0.031 0.000 2.583 91 G HA2 -0.357 3.603 3.960 0.000 0.000 0.292 91 G HA3 -0.357 3.603 3.960 0.000 0.000 0.292 91 G C 1.037 175.967 174.900 0.049 0.000 1.203 91 G CA 0.898 46.020 45.100 0.036 0.000 0.987 91 G HN 1.002 nan 8.290 nan 0.000 0.554 92 A N -0.718 122.131 122.820 0.048 0.000 2.067 92 A HA 0.131 4.451 4.320 0.000 0.000 0.219 92 A C 1.899 179.520 177.584 0.061 0.000 1.158 92 A CA 2.300 54.372 52.037 0.058 0.000 0.661 92 A CB -0.434 18.598 19.000 0.053 0.000 0.801 92 A HN 0.608 nan 8.150 nan 0.000 0.452 93 D N 0.004 120.436 120.400 0.054 0.000 2.310 93 D HA -0.043 4.597 4.640 0.000 0.000 0.212 93 D C 1.607 177.951 176.300 0.075 0.000 0.965 93 D CA 1.273 55.306 54.000 0.056 0.000 0.879 93 D CB -0.360 40.464 40.800 0.041 0.000 0.921 93 D HN 0.442 nan 8.370 nan 0.000 0.510 94 G N -0.045 108.803 108.800 0.081 0.000 3.383 94 G HA2 0.315 4.275 3.960 0.000 0.000 0.251 94 G HA3 0.315 4.275 3.960 0.000 0.000 0.251 94 G C 0.301 175.297 174.900 0.159 0.000 1.203 94 G CA -0.215 44.951 45.100 0.110 0.000 0.852 94 G HN 0.150 nan 8.290 nan 0.000 0.531 95 I N 0.464 121.113 120.570 0.131 0.000 2.498 95 I HA 0.367 4.537 4.170 0.000 0.000 0.290 95 I C -1.245 174.897 176.117 0.042 0.000 1.032 95 I CA -1.043 60.314 61.300 0.095 0.000 1.073 95 I CB 2.471 40.520 38.000 0.082 0.000 1.251 95 I HN -0.143 nan 8.210 nan 0.000 0.426 96 L N 7.986 129.165 121.223 -0.073 0.000 2.287 96 L HA 0.616 4.956 4.340 0.000 0.000 0.287 96 L C -0.935 175.809 176.870 -0.211 0.000 1.022 96 L CA -0.314 54.430 54.840 -0.161 0.000 0.814 96 L CB 1.551 43.376 42.059 -0.389 0.000 1.217 96 L HN 0.352 nan 8.230 nan 0.000 0.420 97 V N 6.116 125.944 119.914 -0.144 0.000 2.407 97 V HA 0.471 4.591 4.120 0.000 0.000 0.291 97 V C -0.327 175.682 176.094 -0.142 0.000 1.018 97 V CA -0.678 61.511 62.300 -0.186 0.000 0.842 97 V CB 1.694 33.462 31.823 -0.091 0.000 0.996 97 V HN 0.513 nan 8.190 nan 0.000 0.426 98 V N 3.826 123.627 119.914 -0.189 0.000 2.472 98 V HA 0.492 4.612 4.120 0.000 0.000 0.290 98 V C -0.361 175.701 176.094 -0.054 0.000 1.037 98 V CA -0.500 61.738 62.300 -0.104 0.000 0.908 98 V CB 1.910 33.671 31.823 -0.104 0.000 0.985 98 V HN 0.820 nan 8.190 nan 0.000 0.454 99 D N 5.020 125.439 120.400 0.031 0.000 2.434 99 D HA 0.343 4.983 4.640 0.000 0.000 0.275 99 D C -0.375 175.975 176.300 0.084 0.000 1.172 99 D CA -0.137 53.929 54.000 0.111 0.000 0.916 99 D CB 1.512 42.397 40.800 0.140 0.000 1.041 99 D HN 0.332 nan 8.370 nan 0.000 0.501 100 L N 1.091 122.366 121.223 0.087 0.000 2.331 100 L HA 0.194 4.534 4.340 0.000 0.000 0.278 100 L C 0.966 177.850 176.870 0.024 0.000 1.106 100 L CA -0.082 54.780 54.840 0.036 0.000 0.824 100 L CB 1.057 43.121 42.059 0.009 0.000 1.142 100 L HN 0.141 nan 8.230 nan 0.000 0.443 101 E N 3.675 123.871 120.200 -0.006 0.000 2.044 101 E HA 0.337 4.687 4.350 0.000 0.000 0.282 101 E C -0.639 175.915 176.600 -0.075 0.000 1.031 101 E CA -0.501 55.888 56.400 -0.018 0.000 0.824 101 E CB 1.016 30.714 29.700 -0.003 0.000 1.076 101 E HN 0.451 nan 8.360 nan 0.000 0.395 102 V N 0.000 119.829 119.914 -0.141 0.000 2.409 102 V HA 0.000 4.120 4.120 0.000 0.000 0.244 102 V CA 0.000 62.167 62.300 -0.222 0.000 1.235 102 V CB 0.000 31.516 31.823 -0.511 0.000 1.184 102 V HN 0.000 nan 8.190 nan 0.000 0.556