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 1mnm_1_B DATA FIRST_RESID 18 DATA SEQUENCE RRKIEIKFIE NKTRRHVTFS KRKHGIMKKA FELSVLTGTQ VLLLVVSETG DATA SEQUENCE LVYTFSTPKF EPIVTQQEGR NLIQACLNAP D 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 18 R HA 0.000 nan 4.340 nan 0.000 0.208 18 R C 0.000 176.299 176.300 -0.002 0.000 0.893 18 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 18 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 19 R N 2.253 122.751 120.500 -0.002 0.000 2.204 19 R HA 0.571 4.912 4.340 0.002 0.000 0.341 19 R C -0.045 176.254 176.300 -0.002 0.000 1.035 19 R CA 0.033 56.132 56.100 -0.002 0.000 0.887 19 R CB 0.512 30.810 30.300 -0.003 0.000 1.114 19 R HN 0.796 nan 8.270 nan 0.000 0.473 20 K N 3.403 123.803 120.400 -0.001 0.000 2.336 20 K HA 0.357 4.679 4.320 0.002 0.000 0.290 20 K C 0.370 176.970 176.600 0.001 0.000 1.067 20 K CA -0.237 56.050 56.287 0.000 0.000 0.962 20 K CB -0.606 31.895 32.500 0.002 0.000 1.008 20 K HN 0.720 nan 8.250 nan 0.000 0.467 21 I N 2.658 123.228 120.570 -0.000 0.000 3.015 21 I HA -0.033 4.138 4.170 0.002 0.000 0.309 21 I C 1.391 177.510 176.117 0.003 0.000 1.229 21 I CA 0.604 61.904 61.300 -0.001 0.000 1.430 21 I CB 0.007 38.006 38.000 -0.002 0.000 1.347 21 I HN 0.833 nan 8.210 nan 0.000 0.544 22 E N 8.053 128.255 120.200 0.003 0.000 2.316 22 E HA 0.284 4.635 4.350 0.002 0.000 0.275 22 E C -0.153 176.455 176.600 0.014 0.000 1.029 22 E CA -0.522 55.884 56.400 0.009 0.000 0.871 22 E CB 0.835 30.540 29.700 0.008 0.000 1.022 22 E HN 0.452 nan 8.360 nan 0.000 0.418 23 I N 2.367 122.950 120.570 0.022 0.000 2.318 23 I HA 0.417 4.588 4.170 0.002 0.000 0.285 23 I C 0.625 176.772 176.117 0.050 0.000 1.127 23 I CA -0.318 61.002 61.300 0.033 0.000 1.243 23 I CB -0.635 37.383 38.000 0.031 0.000 1.498 23 I HN 0.712 nan 8.210 nan 0.000 0.535 24 K N 3.666 124.099 120.400 0.055 0.000 2.400 24 K HA 0.533 4.854 4.320 0.002 0.000 0.246 24 K C -0.729 175.945 176.600 0.123 0.000 0.995 24 K CA -0.790 55.550 56.287 0.089 0.000 0.840 24 K CB 1.567 34.108 32.500 0.068 0.000 1.293 24 K HN 0.151 nan 8.250 nan 0.000 0.445 25 F N 2.000 121.963 119.950 0.022 0.000 2.602 25 F HA 0.294 4.821 4.527 0.001 0.000 0.385 25 F C 0.337 176.151 175.800 0.022 0.000 1.063 25 F CA -0.877 57.139 58.000 0.027 0.000 1.233 25 F CB -0.198 38.816 39.000 0.023 0.000 1.067 25 F HN 0.394 nan 8.300 nan 0.000 0.564 26 I N 7.783 127.952 120.570 -0.669 0.000 2.436 26 I HA 0.010 4.181 4.170 0.002 0.000 0.289 26 I C 1.146 176.759 176.117 -0.840 0.000 1.083 26 I CA -0.170 60.802 61.300 -0.545 0.000 1.372 26 I CB 0.661 38.452 38.000 -0.347 0.000 1.408 26 I HN 0.633 nan 8.210 nan 0.000 0.516 27 E N 3.772 123.713 120.200 -0.432 0.000 2.028 27 E HA -0.115 4.237 4.350 0.002 0.000 0.190 27 E C 0.825 177.302 176.600 -0.205 0.000 0.984 27 E CA 0.688 56.933 56.400 -0.258 0.000 0.800 27 E CB -0.197 29.462 29.700 -0.069 0.000 0.758 27 E HN 0.574 nan 8.360 nan 0.000 0.448 28 N N 2.229 120.827 118.700 -0.171 0.000 2.411 28 N HA -0.110 4.631 4.740 0.002 0.000 0.265 28 N C 0.865 176.260 175.510 -0.191 0.000 1.266 28 N CA 0.363 53.329 53.050 -0.139 0.000 0.889 28 N CB 0.839 39.260 38.487 -0.109 0.000 1.069 28 N HN 0.056 nan 8.380 nan 0.000 0.476 29 K N 2.279 122.561 120.400 -0.196 0.000 2.025 29 K HA -0.152 4.169 4.320 0.002 0.000 0.207 29 K C 1.627 177.984 176.600 -0.404 0.000 1.049 29 K CA 1.911 58.000 56.287 -0.330 0.000 0.933 29 K CB -0.213 32.106 32.500 -0.301 0.000 0.714 29 K HN 0.767 nan 8.250 nan 0.000 0.438 30 T N -1.365 113.049 114.554 -0.233 0.000 2.788 30 T HA -0.145 4.206 4.350 0.002 0.000 0.268 30 T C 2.333 176.986 174.700 -0.079 0.000 1.044 30 T CA 1.584 63.599 62.100 -0.141 0.000 1.139 30 T CB -0.612 68.212 68.868 -0.072 0.000 0.867 30 T HN 0.345 nan 8.240 nan 0.000 0.454 31 R N 1.473 121.919 120.500 -0.089 0.000 2.090 31 R HA 0.255 4.596 4.340 0.002 0.000 0.228 31 R C 2.541 178.818 176.300 -0.037 0.000 1.110 31 R CA 1.364 57.431 56.100 -0.055 0.000 0.973 31 R CB -1.265 28.994 30.300 -0.068 0.000 0.869 31 R HN 0.632 nan 8.270 nan 0.000 0.440 32 R N -0.616 119.833 120.500 -0.085 0.000 2.073 32 R HA -0.153 4.188 4.340 0.002 0.000 0.234 32 R C 2.057 178.466 176.300 0.181 0.000 1.134 32 R CA 1.900 57.983 56.100 -0.029 0.000 0.952 32 R CB -0.346 29.874 30.300 -0.134 0.000 0.850 32 R HN 0.615 nan 8.270 nan 0.000 0.433 33 H N -0.399 118.682 119.070 0.017 0.000 2.423 33 H HA -0.055 4.502 4.556 0.002 0.000 0.297 33 H C 2.088 177.474 175.328 0.098 0.000 1.075 33 H CA 1.354 57.438 56.048 0.059 0.000 1.342 33 H CB -0.309 29.462 29.762 0.015 0.000 1.395 33 H HN 0.016 nan 8.280 nan 0.000 0.530 34 V N -0.018 120.000 119.914 0.172 0.000 2.358 34 V HA -0.216 3.905 4.120 0.002 0.000 0.246 34 V C 2.370 178.512 176.094 0.079 0.000 1.047 34 V CA 2.130 64.488 62.300 0.096 0.000 1.035 34 V CB -0.729 31.121 31.823 0.045 0.000 0.658 34 V HN 0.432 nan 8.190 nan 0.000 0.452 35 T N -0.024 114.579 114.554 0.081 0.000 2.746 35 T HA -0.200 4.151 4.350 0.002 0.000 0.267 35 T C 1.660 176.397 174.700 0.062 0.000 1.039 35 T CA 1.990 64.122 62.100 0.053 0.000 1.142 35 T CB -0.382 68.513 68.868 0.044 0.000 0.866 35 T HN 0.468 nan 8.240 nan 0.000 0.444 36 F N 1.845 121.799 119.950 0.007 0.000 2.095 36 F HA -0.148 4.380 4.527 0.001 0.000 0.298 36 F C 2.561 178.326 175.800 -0.058 0.000 1.104 36 F CA 1.408 59.400 58.000 -0.014 0.000 1.232 36 F CB -0.374 38.620 39.000 -0.009 0.000 0.987 36 F HN 0.042 nan 8.300 nan 0.000 0.475 37 S N 0.080 115.817 115.700 0.062 0.000 2.383 37 S HA -0.145 4.326 4.470 0.002 0.000 0.227 37 S C 1.901 176.436 174.600 -0.108 0.000 1.026 37 S CA 1.143 59.309 58.200 -0.057 0.000 0.981 37 S CB -0.240 62.978 63.200 0.031 0.000 0.818 37 S HN 0.365 nan 8.310 nan 0.000 0.472 38 K N 0.992 121.351 120.400 -0.068 0.000 2.001 38 K HA 0.057 4.378 4.320 0.002 0.000 0.208 38 K C 2.396 178.962 176.600 -0.057 0.000 1.048 38 K CA 0.896 57.150 56.287 -0.055 0.000 0.932 38 K CB -0.142 32.334 32.500 -0.039 0.000 0.715 38 K HN 0.170 nan 8.250 nan 0.000 0.437 39 R N 0.962 121.397 120.500 -0.109 0.000 2.148 39 R HA -0.089 4.252 4.340 0.002 0.000 0.227 39 R C 2.281 178.464 176.300 -0.196 0.000 1.103 39 R CA 1.017 57.042 56.100 -0.125 0.000 0.983 39 R CB -0.035 30.195 30.300 -0.116 0.000 0.874 39 R HN 0.132 nan 8.270 nan 0.000 0.451 40 K N 0.066 120.262 120.400 -0.340 0.000 2.025 40 K HA -0.232 4.089 4.320 0.002 0.000 0.207 40 K C 2.006 178.488 176.600 -0.197 0.000 1.049 40 K CA 1.795 57.847 56.287 -0.392 0.000 0.933 40 K CB -0.133 31.972 32.500 -0.658 0.000 0.714 40 K HN 0.217 nan 8.250 nan 0.000 0.438 41 H N -0.568 118.376 119.070 -0.211 0.000 2.319 41 H HA -0.062 4.495 4.556 0.002 0.000 0.299 41 H C 1.855 177.119 175.328 -0.106 0.000 1.092 41 H CA 2.305 58.274 56.048 -0.132 0.000 1.302 41 H CB -0.487 29.212 29.762 -0.104 0.000 1.373 41 H HN 0.347 nan 8.280 nan 0.000 0.497 42 G N 0.685 109.490 108.800 0.008 0.000 2.446 42 G HA2 -0.271 3.690 3.960 0.002 0.000 0.217 42 G HA3 -0.271 3.690 3.960 0.002 0.000 0.217 42 G C 1.852 176.683 174.900 -0.116 0.000 1.168 42 G CA 0.869 45.950 45.100 -0.031 0.000 0.771 42 G HN 0.541 nan 8.290 nan 0.000 0.551 43 I N 0.041 120.538 120.570 -0.122 0.000 2.315 43 I HA -0.096 4.075 4.170 0.002 0.000 0.248 43 I C 2.604 178.626 176.117 -0.157 0.000 1.117 43 I CA 0.765 61.993 61.300 -0.121 0.000 1.404 43 I CB 0.040 37.979 38.000 -0.102 0.000 1.071 43 I HN 0.090 nan 8.210 nan 0.000 0.419 44 M N 0.368 119.860 119.600 -0.181 0.000 2.117 44 M HA -0.242 4.239 4.480 0.002 0.000 0.262 44 M C 2.219 178.339 176.300 -0.300 0.000 1.065 44 M CA 1.622 56.806 55.300 -0.194 0.000 1.114 44 M CB -1.166 31.354 32.600 -0.133 0.000 1.361 44 M HN 0.201 nan 8.290 nan 0.000 0.408 45 K N 0.277 120.499 120.400 -0.295 0.000 2.057 45 K HA -0.202 4.119 4.320 0.002 0.000 0.207 45 K C 1.986 178.505 176.600 -0.136 0.000 1.049 45 K CA 1.471 57.627 56.287 -0.219 0.000 0.931 45 K CB 0.108 32.459 32.500 -0.248 0.000 0.714 45 K HN -0.049 nan 8.250 nan 0.000 0.440 46 K N 0.461 120.770 120.400 -0.153 0.000 2.097 46 K HA -0.040 4.281 4.320 0.002 0.000 0.206 46 K C 1.807 178.292 176.600 -0.191 0.000 1.049 46 K CA 1.357 57.566 56.287 -0.130 0.000 0.933 46 K CB -0.322 32.118 32.500 -0.100 0.000 0.717 46 K HN 0.307 nan 8.250 nan 0.000 0.442 47 A N 0.022 122.669 122.820 -0.288 0.000 1.877 47 A HA -0.164 4.157 4.320 0.002 0.000 0.216 47 A C 2.117 179.319 177.584 -0.637 0.000 1.186 47 A CA 1.500 53.295 52.037 -0.404 0.000 0.620 47 A CB -0.809 17.913 19.000 -0.463 0.000 0.822 47 A HN 0.392 nan 8.150 nan 0.000 0.443 48 F N 1.196 120.530 119.950 -1.025 0.000 2.075 48 F HA -0.164 4.364 4.527 0.002 0.000 0.297 48 F C 2.159 177.820 175.800 -0.232 0.000 1.113 48 F CA 2.249 59.816 58.000 -0.721 0.000 1.218 48 F CB -0.547 38.176 39.000 -0.461 0.000 0.984 48 F HN 0.377 nan 8.300 nan 0.000 0.472 49 E N 0.239 120.204 120.200 -0.392 0.000 2.085 49 E HA -0.256 4.095 4.350 0.002 0.000 0.194 49 E C 2.120 178.541 176.600 -0.298 0.000 0.994 49 E CA 1.504 57.678 56.400 -0.376 0.000 0.801 49 E CB -0.548 29.073 29.700 -0.131 0.000 0.743 49 E HN 0.439 nan 8.360 nan 0.000 0.453 50 L N 1.400 122.495 121.223 -0.213 0.000 2.017 50 L HA -0.201 4.140 4.340 0.002 0.000 0.208 50 L C 2.463 179.260 176.870 -0.121 0.000 1.073 50 L CA 2.341 57.102 54.840 -0.133 0.000 0.745 50 L CB -0.752 41.255 42.059 -0.087 0.000 0.894 50 L HN 0.115 nan 8.230 nan 0.000 0.432 51 S N -1.601 114.030 115.700 -0.116 0.000 2.370 51 S HA -0.175 4.296 4.470 0.002 0.000 0.226 51 S C 1.895 176.426 174.600 -0.115 0.000 1.033 51 S CA 1.527 59.704 58.200 -0.038 0.000 1.011 51 S CB -1.259 62.014 63.200 0.121 0.000 0.852 51 S HN 0.273 nan 8.310 nan 0.000 0.457 52 V N 2.215 121.964 119.914 -0.275 0.000 2.244 52 V HA -0.070 4.051 4.120 0.002 0.000 0.244 52 V C 2.636 178.633 176.094 -0.162 0.000 1.042 52 V CA 1.868 64.006 62.300 -0.270 0.000 1.006 52 V CB -0.923 30.606 31.823 -0.489 0.000 0.641 52 V HN 0.437 nan 8.190 nan 0.000 0.446 53 L N 0.674 121.799 121.223 -0.164 0.000 2.079 53 L HA -0.178 4.163 4.340 0.002 0.000 0.210 53 L C 2.363 179.192 176.870 -0.068 0.000 1.081 53 L CA 2.193 56.974 54.840 -0.099 0.000 0.752 53 L CB -0.740 41.264 42.059 -0.090 0.000 0.896 53 L HN 0.631 nan 8.230 nan 0.000 0.433 54 T N -4.215 110.300 114.554 -0.066 0.000 3.054 54 T HA 0.269 4.620 4.350 0.002 0.000 0.255 54 T C 1.209 175.890 174.700 -0.032 0.000 1.035 54 T CA 0.233 62.309 62.100 -0.041 0.000 0.941 54 T CB 0.440 69.290 68.868 -0.031 0.000 1.026 54 T HN 0.367 nan 8.240 nan 0.000 0.533 55 G N 2.510 111.286 108.800 -0.040 0.000 2.393 55 G HA2 -0.172 3.790 3.960 0.002 0.000 0.299 55 G HA3 -0.172 3.790 3.960 0.002 0.000 0.299 55 G C 0.075 174.967 174.900 -0.014 0.000 0.990 55 G CA 0.536 45.619 45.100 -0.027 0.000 1.118 55 G HN 1.174 nan 8.290 nan 0.000 0.513 56 T N -2.592 111.962 114.554 -0.000 0.000 2.930 56 T HA 0.717 5.068 4.350 0.002 0.000 0.290 56 T C -0.381 174.350 174.700 0.051 0.000 1.052 56 T CA -0.993 61.118 62.100 0.019 0.000 1.017 56 T CB 2.290 71.176 68.868 0.030 0.000 1.137 56 T HN 0.140 nan 8.240 nan 0.000 0.511 57 Q N 0.932 120.764 119.800 0.053 0.000 2.267 57 Q HA 0.599 4.940 4.340 0.002 0.000 0.255 57 Q C -0.766 175.443 176.000 0.348 0.000 0.923 57 Q CA -0.391 55.465 55.803 0.089 0.000 0.925 57 Q CB 1.688 30.296 28.738 -0.217 0.000 1.195 57 Q HN 0.593 nan 8.270 nan 0.000 0.417 58 V N 3.464 123.647 119.914 0.448 0.000 2.841 58 V HA 0.523 4.644 4.120 0.002 0.000 0.310 58 V C -1.049 175.278 176.094 0.389 0.000 1.090 58 V CA -0.889 61.659 62.300 0.413 0.000 0.930 58 V CB 2.386 34.428 31.823 0.366 0.000 1.014 58 V HN 0.602 nan 8.190 nan 0.000 0.425 59 L N 5.064 126.348 121.223 0.102 0.000 2.476 59 L HA 0.787 5.129 4.340 0.002 0.000 0.269 59 L C -1.606 175.267 176.870 0.005 0.000 0.965 59 L CA -0.319 54.486 54.840 -0.058 0.000 0.845 59 L CB 1.658 43.394 42.059 -0.538 0.000 1.259 59 L HN 0.641 nan 8.230 nan 0.000 0.403 60 L N 5.891 127.179 121.223 0.108 0.000 2.376 60 L HA 0.690 5.031 4.340 0.002 0.000 0.275 60 L C -1.794 175.129 176.870 0.088 0.000 0.987 60 L CA -0.230 54.668 54.840 0.097 0.000 0.828 60 L CB 1.688 43.836 42.059 0.148 0.000 1.249 60 L HN 0.570 nan 8.230 nan 0.000 0.409 61 L N 6.023 127.279 121.223 0.056 0.000 2.333 61 L HA 0.720 5.061 4.340 0.002 0.000 0.280 61 L C -1.025 175.905 176.870 0.100 0.000 1.004 61 L CA -0.931 53.953 54.840 0.073 0.000 0.820 61 L CB 2.014 44.096 42.059 0.037 0.000 1.247 61 L HN 0.312 nan 8.230 nan 0.000 0.416 62 V N 4.196 124.206 119.914 0.160 0.000 2.419 62 V HA 0.282 4.403 4.120 0.002 0.000 0.287 62 V C -0.165 176.134 176.094 0.341 0.000 1.017 62 V CA -0.568 61.856 62.300 0.206 0.000 0.844 62 V CB 2.241 34.141 31.823 0.127 0.000 1.011 62 V HN 0.431 nan 8.190 nan 0.000 0.429 63 V N 4.853 124.938 119.914 0.285 0.000 2.348 63 V HA 0.331 4.452 4.120 0.002 0.000 0.270 63 V C 0.878 177.102 176.094 0.216 0.000 1.037 63 V CA -0.239 62.207 62.300 0.244 0.000 0.872 63 V CB 1.520 33.415 31.823 0.120 0.000 1.002 63 V HN 1.022 nan 8.190 nan 0.000 0.464 64 S N 3.129 118.938 115.700 0.182 0.000 2.587 64 S HA 0.110 4.581 4.470 0.002 0.000 0.260 64 S C 1.001 175.444 174.600 -0.261 0.000 1.353 64 S CA -0.094 57.896 58.200 -0.351 0.000 0.995 64 S CB 0.763 63.803 63.200 -0.265 0.000 0.912 64 S HN 0.756 nan 8.310 nan 0.000 0.568 65 E N 0.316 120.279 120.200 -0.394 0.000 2.204 65 E HA -0.108 4.243 4.350 0.002 0.000 0.194 65 E C 1.720 178.255 176.600 -0.107 0.000 0.989 65 E CA 1.443 57.739 56.400 -0.174 0.000 0.824 65 E CB -0.337 29.298 29.700 -0.109 0.000 0.756 65 E HN 0.940 nan 8.360 nan 0.000 0.477 66 T N -3.409 111.061 114.554 -0.140 0.000 3.148 66 T HA 0.178 4.529 4.350 0.002 0.000 0.253 66 T C 1.388 176.064 174.700 -0.040 0.000 1.134 66 T CA 0.506 62.564 62.100 -0.070 0.000 1.051 66 T CB 0.511 69.336 68.868 -0.071 0.000 0.959 66 T HN 0.248 nan 8.240 nan 0.000 0.525 67 G N 0.565 109.342 108.800 -0.038 0.000 2.175 67 G HA2 -0.189 3.773 3.960 0.002 0.000 0.244 67 G HA3 -0.189 3.773 3.960 0.002 0.000 0.244 67 G C -0.187 174.701 174.900 -0.020 0.000 0.982 67 G CA -0.097 44.991 45.100 -0.020 0.000 0.641 67 G HN 0.551 nan 8.290 nan 0.000 0.527 68 L N 0.933 122.147 121.223 -0.015 0.000 2.397 68 L HA 0.560 4.902 4.340 0.002 0.000 0.271 68 L C 0.738 177.566 176.870 -0.070 0.000 1.148 68 L CA -0.316 54.468 54.840 -0.093 0.000 0.825 68 L CB 1.743 43.694 42.059 -0.181 0.000 1.117 68 L HN 0.003 nan 8.230 nan 0.000 0.456 69 V N 3.754 123.569 119.914 -0.163 0.000 2.311 69 V HA 0.283 4.404 4.120 0.002 0.000 0.275 69 V C -0.595 175.410 176.094 -0.147 0.000 1.022 69 V CA -0.716 61.549 62.300 -0.059 0.000 0.830 69 V CB 0.083 31.886 31.823 -0.034 0.000 1.012 69 V HN 0.404 nan 8.190 nan 0.000 0.452 70 Y N 2.588 122.941 120.300 0.089 0.000 2.308 70 Y HA 0.622 5.173 4.550 0.002 0.000 0.329 70 Y C 0.922 176.864 175.900 0.071 0.000 1.111 70 Y CA -0.186 57.964 58.100 0.082 0.000 1.179 70 Y CB 1.730 40.251 38.460 0.102 0.000 1.201 70 Y HN 0.569 nan 8.280 nan 0.000 0.483 71 T N 3.877 118.541 114.554 0.184 0.000 2.903 71 T HA 0.476 4.827 4.350 0.002 0.000 0.299 71 T C -1.842 172.964 174.700 0.176 0.000 1.093 71 T CA -0.760 61.423 62.100 0.140 0.000 1.002 71 T CB 1.454 70.354 68.868 0.054 0.000 1.127 71 T HN 0.372 nan 8.240 nan 0.000 0.488 72 F N 1.725 121.711 119.950 0.059 0.000 2.518 72 F HA 0.721 5.249 4.527 0.002 0.000 0.323 72 F C -0.569 175.279 175.800 0.080 0.000 1.129 72 F CA -0.378 57.663 58.000 0.068 0.000 0.920 72 F CB 1.719 40.760 39.000 0.068 0.000 1.160 72 F HN 0.519 nan 8.300 nan 0.000 0.440 73 S N 3.906 119.064 115.700 -0.903 0.000 2.575 73 S HA 0.603 5.074 4.470 0.002 0.000 0.278 73 S C -0.745 173.533 174.600 -0.538 0.000 1.139 73 S CA -0.425 57.478 58.200 -0.495 0.000 0.954 73 S CB 1.137 64.243 63.200 -0.156 0.000 1.054 73 S HN 0.909 nan 8.310 nan 0.000 0.483 74 T N 3.610 118.061 114.554 -0.171 0.000 2.882 74 T HA 0.441 4.792 4.350 0.002 0.000 0.287 74 T C -1.890 172.783 174.700 -0.045 0.000 1.014 74 T CA -1.419 60.645 62.100 -0.059 0.000 1.049 74 T CB 0.472 69.391 68.868 0.084 0.000 1.001 74 T HN 0.330 nan 8.240 nan 0.000 0.525 75 P HA -0.258 nan 4.420 nan 0.000 0.222 75 P C 1.355 178.607 177.300 -0.080 0.000 1.147 75 P CA 1.775 64.839 63.100 -0.059 0.000 0.958 75 P CB 0.006 31.674 31.700 -0.054 0.000 0.788 76 K N -2.534 117.767 120.400 -0.166 0.000 2.360 76 K HA -0.084 4.237 4.320 0.002 0.000 0.201 76 K C 1.514 177.987 176.600 -0.212 0.000 1.046 76 K CA 1.035 57.176 56.287 -0.243 0.000 0.945 76 K CB -0.417 31.850 32.500 -0.387 0.000 0.750 76 K HN 0.201 nan 8.250 nan 0.000 0.464 77 F N 1.344 121.275 119.950 -0.031 0.000 2.749 77 F HA 0.108 4.637 4.527 0.002 0.000 0.300 77 F C 1.725 177.500 175.800 -0.042 0.000 1.103 77 F CA -0.178 57.803 58.000 -0.030 0.000 1.342 77 F CB 0.025 39.009 39.000 -0.026 0.000 1.098 77 F HN -0.004 nan 8.300 nan 0.000 0.586 78 E N 0.650 120.913 120.200 0.105 0.000 2.097 78 E HA -0.223 4.128 4.350 0.002 0.000 0.196 78 E C -0.640 175.984 176.600 0.039 0.000 1.000 78 E CA 1.505 57.928 56.400 0.038 0.000 0.804 78 E CB -1.340 28.358 29.700 -0.003 0.000 0.740 78 E HN 0.307 nan 8.360 nan 0.000 0.454 79 P HA -0.138 nan 4.420 nan 0.000 0.221 79 P C 1.256 178.580 177.300 0.040 0.000 1.145 79 P CA 0.912 64.034 63.100 0.036 0.000 0.795 79 P CB -0.004 31.717 31.700 0.036 0.000 0.775 80 I N -0.916 119.691 120.570 0.063 0.000 2.179 80 I HA -0.144 4.028 4.170 0.002 0.000 0.242 80 I C 2.152 178.277 176.117 0.013 0.000 1.088 80 I CA 1.888 63.212 61.300 0.040 0.000 1.357 80 I CB -1.454 36.564 38.000 0.031 0.000 1.051 80 I HN 0.003 nan 8.210 nan 0.000 0.409 81 V N -1.937 117.984 119.914 0.010 0.000 3.307 81 V HA 0.051 4.172 4.120 0.002 0.000 0.253 81 V C 2.155 178.245 176.094 -0.007 0.000 1.149 81 V CA 1.128 63.425 62.300 -0.004 0.000 1.112 81 V CB -0.768 31.049 31.823 -0.010 0.000 0.777 81 V HN 0.458 nan 8.190 nan 0.000 0.464 82 T N -2.242 112.310 114.554 -0.002 0.000 3.065 82 T HA 0.253 4.604 4.350 0.002 0.000 0.252 82 T C 0.751 175.449 174.700 -0.003 0.000 1.099 82 T CA 0.178 62.275 62.100 -0.006 0.000 1.063 82 T CB -0.079 68.785 68.868 -0.007 0.000 0.948 82 T HN 0.632 nan 8.240 nan 0.000 0.506 83 Q N -0.048 119.753 119.800 0.001 0.000 2.416 83 Q HA 0.427 4.768 4.340 0.002 0.000 0.279 83 Q C 0.484 176.485 176.000 0.001 0.000 1.101 83 Q CA -1.113 54.691 55.803 0.001 0.000 0.830 83 Q CB 1.702 30.443 28.738 0.005 0.000 1.402 83 Q HN -0.109 nan 8.270 nan 0.000 0.445 84 Q N 0.710 120.510 119.800 -0.000 0.000 2.170 84 Q HA -0.192 4.149 4.340 0.002 0.000 0.203 84 Q C 1.427 177.428 176.000 0.001 0.000 0.976 84 Q CA 1.368 57.170 55.803 -0.001 0.000 0.858 84 Q CB 0.098 28.834 28.738 -0.002 0.000 0.907 84 Q HN 0.677 nan 8.270 nan 0.000 0.433 85 E N -0.167 120.035 120.200 0.004 0.000 2.058 85 E HA -0.164 4.188 4.350 0.002 0.000 0.194 85 E C 1.892 178.496 176.600 0.006 0.000 0.997 85 E CA 1.398 57.802 56.400 0.006 0.000 0.801 85 E CB -0.111 29.594 29.700 0.009 0.000 0.746 85 E HN 0.425 nan 8.360 nan 0.000 0.450 86 G N 0.618 109.423 108.800 0.008 0.000 2.394 86 G HA2 -0.229 3.732 3.960 0.002 0.000 0.215 86 G HA3 -0.229 3.732 3.960 0.002 0.000 0.215 86 G C 1.679 176.579 174.900 -0.000 0.000 1.165 86 G CA 0.474 45.578 45.100 0.007 0.000 0.784 86 G HN 0.178 nan 8.290 nan 0.000 0.535 87 R N 0.398 120.897 120.500 -0.002 0.000 2.105 87 R HA -0.066 4.275 4.340 0.002 0.000 0.239 87 R C 2.395 178.691 176.300 -0.006 0.000 1.135 87 R CA 1.544 57.640 56.100 -0.006 0.000 0.967 87 R CB -0.415 29.880 30.300 -0.008 0.000 0.861 87 R HN 0.476 nan 8.270 nan 0.000 0.442 88 N N 0.376 119.074 118.700 -0.004 0.000 2.188 88 N HA -0.145 4.596 4.740 0.002 0.000 0.184 88 N C 1.637 177.145 175.510 -0.004 0.000 1.018 88 N CA 0.425 53.473 53.050 -0.004 0.000 0.858 88 N CB -0.048 38.437 38.487 -0.003 0.000 0.989 88 N HN 0.036 nan 8.380 nan 0.000 0.426 89 L N 1.375 122.596 121.223 -0.003 0.000 2.046 89 L HA -0.033 4.308 4.340 0.002 0.000 0.208 89 L C 1.727 178.595 176.870 -0.004 0.000 1.077 89 L CA 1.382 56.220 54.840 -0.002 0.000 0.747 89 L CB -0.331 41.727 42.059 -0.001 0.000 0.896 89 L HN 0.192 nan 8.230 nan 0.000 0.432 90 I N -0.707 119.860 120.570 -0.005 0.000 2.202 90 I HA -0.300 3.871 4.170 0.002 0.000 0.242 90 I C 2.930 179.045 176.117 -0.004 0.000 1.091 90 I CA 1.425 62.722 61.300 -0.006 0.000 1.368 90 I CB -0.889 37.107 38.000 -0.007 0.000 1.058 90 I HN 0.444 nan 8.210 nan 0.000 0.410 91 Q N 0.836 120.633 119.800 -0.006 0.000 2.170 91 Q HA -0.136 4.205 4.340 0.002 0.000 0.203 91 Q C 2.323 178.320 176.000 -0.005 0.000 0.976 91 Q CA 1.850 57.650 55.803 -0.007 0.000 0.858 91 Q CB -1.021 27.712 28.738 -0.008 0.000 0.907 91 Q HN 0.662 nan 8.270 nan 0.000 0.433 92 A N -0.435 122.383 122.820 -0.004 0.000 1.897 92 A HA -0.049 4.272 4.320 0.002 0.000 0.215 92 A C 2.591 180.173 177.584 -0.003 0.000 1.181 92 A CA 1.267 53.302 52.037 -0.003 0.000 0.620 92 A CB -0.856 18.142 19.000 -0.003 0.000 0.821 92 A HN 0.720 nan 8.150 nan 0.000 0.443 93 C N -0.505 118.793 119.300 -0.003 0.000 2.413 93 C HA -0.029 4.432 4.460 0.002 0.000 0.277 93 C C 1.907 176.897 174.990 -0.001 0.000 1.265 93 C CA 0.635 59.652 59.018 -0.002 0.000 1.752 93 C CB -1.387 26.352 27.740 -0.002 0.000 1.998 93 C HN 0.556 nan 8.230 nan 0.000 0.489 94 L N 1.449 122.671 121.223 -0.000 0.000 2.873 94 L HA 0.128 4.469 4.340 0.002 0.000 0.252 94 L C -0.506 176.362 176.870 -0.003 0.000 1.266 94 L CA 0.600 55.440 54.840 0.000 0.000 1.111 94 L CB -1.247 40.813 42.059 0.002 0.000 1.440 94 L HN 0.479 nan 8.230 nan 0.000 0.427 95 N N 0.636 119.334 118.700 -0.003 0.000 2.519 95 N HA 0.753 5.494 4.740 0.002 0.000 0.291 95 N C -0.723 174.784 175.510 -0.005 0.000 1.107 95 N CA -0.251 52.796 53.050 -0.005 0.000 0.904 95 N CB 2.180 40.665 38.487 -0.005 0.000 1.500 95 N HN 0.174 nan 8.380 nan 0.000 0.510 96 A N 1.564 124.381 122.820 -0.006 0.000 2.351 96 A HA 0.490 4.811 4.320 0.002 0.000 0.296 96 A C -2.806 174.772 177.584 -0.009 0.000 1.028 96 A CA -0.933 51.100 52.037 -0.007 0.000 0.575 96 A CB -0.406 18.590 19.000 -0.006 0.000 1.461 96 A HN 0.453 nan 8.150 nan 0.000 0.589 97 P HA 0.485 nan 4.420 nan 0.000 0.271 97 P C 0.288 177.578 177.300 -0.016 0.000 1.218 97 P CA 1.485 64.578 63.100 -0.012 0.000 0.780 97 P CB -0.353 31.341 31.700 -0.011 0.000 0.901 98 D N 0.000 120.388 120.400 -0.019 0.000 0.000 98 D HA 0.000 4.641 4.640 0.002 0.000 0.000 98 D CA 0.000 53.984 54.000 -0.027 0.000 0.000 98 D CB 0.000 40.781 40.800 -0.031 0.000 0.000 98 D HN 0.000 nan 8.370 nan 0.000 0.000