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 3h9x_1_A DATA FIRST_RESID 2 DATA SEQUENCE NRQQFIDYAQ KKYDTKPDHP WEKFPDYAVF RHSDNDKWYA LLXDIPAEKI DATA SEQUENCE GINGDKRVDV IDLKVQPELV GSLRKKPGIY PAYHXNKEHW ITVLLNGPLG DATA SEQUENCE AKEIHSLIED SFQLTR 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.574 175.510 0.107 0.000 1.280 2 N CA 0.000 53.085 53.050 0.058 0.000 0.885 2 N CB 0.000 38.517 38.487 0.050 0.000 1.341 3 R N -0.128 120.422 120.500 0.083 0.000 2.134 3 R HA -0.237 4.103 4.340 0.000 0.000 0.248 3 R C 1.675 178.104 176.300 0.217 0.000 1.143 3 R CA 2.189 58.365 56.100 0.127 0.000 0.957 3 R CB -0.279 30.076 30.300 0.091 0.000 0.867 3 R HN 0.578 nan 8.270 nan 0.000 0.441 4 Q N 0.614 120.511 119.800 0.161 0.000 1.993 4 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 4 Q C 2.096 178.200 176.000 0.173 0.000 0.984 4 Q CA 1.991 57.888 55.803 0.157 0.000 0.837 4 Q CB -0.289 28.514 28.738 0.107 0.000 0.902 4 Q HN 0.547 nan 8.270 nan 0.000 0.423 5 Q N -0.749 119.145 119.800 0.157 0.000 2.181 5 Q HA -0.175 4.165 4.340 0.000 0.000 0.205 5 Q C 1.865 177.980 176.000 0.192 0.000 0.980 5 Q CA 1.408 57.303 55.803 0.154 0.000 0.862 5 Q CB -0.295 28.523 28.738 0.132 0.000 0.905 5 Q HN 0.309 nan 8.270 nan 0.000 0.429 6 F N 1.646 121.652 119.950 0.093 0.000 2.074 6 F HA -0.177 4.350 4.527 0.001 0.000 0.293 6 F C 2.045 177.914 175.800 0.115 0.000 1.116 6 F CA 1.312 59.360 58.000 0.080 0.000 1.212 6 F CB -0.304 38.704 39.000 0.013 0.000 0.998 6 F HN 0.082 nan 8.300 nan 0.000 0.471 7 I N -0.074 120.624 120.570 0.215 0.000 2.423 7 I HA -0.230 3.940 4.170 0.000 0.000 0.254 7 I C 1.581 177.758 176.117 0.100 0.000 1.151 7 I CA 1.933 63.362 61.300 0.215 0.000 1.421 7 I CB -0.893 37.361 38.000 0.424 0.000 1.079 7 I HN 0.077 nan 8.210 nan 0.000 0.431 8 D N 0.058 120.509 120.400 0.084 0.000 2.103 8 D HA -0.189 4.451 4.640 0.000 0.000 0.199 8 D C 1.982 178.288 176.300 0.010 0.000 0.978 8 D CA 1.732 55.767 54.000 0.059 0.000 0.829 8 D CB -0.597 40.247 40.800 0.073 0.000 0.981 8 D HN 0.570 nan 8.370 nan 0.000 0.464 9 Y N 1.710 121.926 120.300 -0.141 0.000 2.165 9 Y HA -0.241 4.310 4.550 0.000 0.000 0.286 9 Y C 2.189 177.960 175.900 -0.216 0.000 1.155 9 Y CA 1.932 59.908 58.100 -0.206 0.000 1.164 9 Y CB -0.219 38.106 38.460 -0.225 0.000 0.978 9 Y HN -0.050 nan 8.280 nan 0.000 0.513 10 A N -0.056 122.681 122.820 -0.139 0.000 1.902 10 A HA -0.249 4.071 4.320 0.000 0.000 0.217 10 A C 2.133 179.733 177.584 0.028 0.000 1.181 10 A CA 1.800 53.821 52.037 -0.027 0.000 0.623 10 A CB -0.883 18.035 19.000 -0.136 0.000 0.818 10 A HN 0.573 nan 8.150 nan 0.000 0.443 11 Q N -0.052 119.758 119.800 0.017 0.000 2.124 11 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 11 Q C 1.796 177.746 176.000 -0.083 0.000 0.977 11 Q CA 1.994 57.806 55.803 0.015 0.000 0.850 11 Q CB -0.077 28.680 28.738 0.032 0.000 0.901 11 Q HN 0.520 nan 8.270 nan 0.000 0.429 12 K N -0.026 120.263 120.400 -0.185 0.000 2.044 12 K HA 0.049 4.369 4.320 0.000 0.000 0.204 12 K C 1.857 178.212 176.600 -0.408 0.000 1.045 12 K CA 0.780 56.916 56.287 -0.250 0.000 0.951 12 K CB -0.168 32.186 32.500 -0.243 0.000 0.738 12 K HN 0.079 nan 8.250 nan 0.000 0.443 13 K N 0.119 120.093 120.400 -0.711 0.000 2.439 13 K HA -0.044 4.276 4.320 0.000 0.000 0.197 13 K C 0.865 176.742 176.600 -1.205 0.000 1.041 13 K CA 0.941 56.591 56.287 -1.062 0.000 0.970 13 K CB 0.159 31.640 32.500 -1.700 0.000 0.773 13 K HN 0.245 nan 8.250 nan 0.000 0.479 14 Y N -0.958 119.112 120.300 -0.384 0.000 2.590 14 Y HA 0.113 4.664 4.550 0.001 0.000 0.263 14 Y C 0.106 175.931 175.900 -0.126 0.000 1.069 14 Y CA -1.103 56.796 58.100 -0.336 0.000 1.242 14 Y CB 0.639 38.824 38.460 -0.459 0.000 1.357 14 Y HN 0.041 nan 8.280 nan 0.000 0.556 15 D N 1.840 122.238 120.400 -0.004 0.000 2.723 15 D HA -0.152 4.488 4.640 0.000 0.000 0.236 15 D C -0.827 175.532 176.300 0.100 0.000 1.138 15 D CA 1.168 55.185 54.000 0.029 0.000 0.676 15 D CB -0.482 40.327 40.800 0.015 0.000 1.069 15 D HN 0.245 nan 8.370 nan 0.000 0.430 16 T N 1.422 116.070 114.554 0.157 0.000 2.824 16 T HA 0.292 4.642 4.350 0.000 0.000 0.280 16 T C 0.141 174.904 174.700 0.105 0.000 0.995 16 T CA -0.810 61.400 62.100 0.183 0.000 1.009 16 T CB 2.273 71.350 68.868 0.349 0.000 0.955 16 T HN 0.116 nan 8.240 nan 0.000 0.452 17 K N 4.855 125.261 120.400 0.010 0.000 2.211 17 K HA 0.304 4.624 4.320 0.000 0.000 0.275 17 K C -2.645 173.795 176.600 -0.266 0.000 1.024 17 K CA -2.011 54.235 56.287 -0.067 0.000 0.887 17 K CB 1.007 33.482 32.500 -0.041 0.000 1.084 17 K HN 0.264 nan 8.250 nan 0.000 0.463 18 P HA 0.090 nan 4.420 nan 0.000 0.268 18 P C -0.741 176.137 177.300 -0.704 0.000 1.204 18 P CA 0.107 62.710 63.100 -0.828 0.000 0.768 18 P CB 0.759 32.114 31.700 -0.575 0.000 0.842 19 D N 1.220 121.127 120.400 -0.822 0.000 2.228 19 D HA 0.270 4.911 4.640 0.000 0.000 0.247 19 D C -0.342 175.455 176.300 -0.837 0.000 0.995 19 D CA -0.187 53.419 54.000 -0.656 0.000 0.903 19 D CB 1.045 41.585 40.800 -0.433 0.000 1.205 19 D HN 0.441 nan 8.370 nan 0.000 0.459 20 H N 1.889 120.893 119.070 -0.110 0.000 2.569 20 H HA 0.230 4.786 4.556 0.000 0.000 0.247 20 H C -1.725 173.574 175.328 -0.049 0.000 1.346 20 H CA -1.232 54.812 56.048 -0.008 0.000 1.502 20 H CB 1.335 31.125 29.762 0.046 0.000 1.512 20 H HN 0.162 nan 8.280 nan 0.000 0.502 21 P HA -0.117 nan 4.420 nan 0.000 0.217 21 P C 0.378 177.507 177.300 -0.286 0.000 1.150 21 P CA 0.974 63.852 63.100 -0.370 0.000 0.832 21 P CB 0.364 31.565 31.700 -0.832 0.000 0.787 22 W N 1.935 123.325 121.300 0.150 0.000 2.358 22 W HA 0.072 4.732 4.660 0.000 0.000 0.307 22 W C 1.365 177.959 176.519 0.125 0.000 1.203 22 W CA -0.362 57.085 57.345 0.171 0.000 1.279 22 W CB 0.585 30.197 29.460 0.253 0.000 1.264 22 W HN 0.148 nan 8.180 nan 0.000 0.474 23 E N 2.199 122.547 120.200 0.247 0.000 2.107 23 E HA -0.181 4.169 4.350 0.000 0.000 0.191 23 E C 1.183 177.819 176.600 0.060 0.000 0.982 23 E CA 1.137 57.609 56.400 0.120 0.000 0.809 23 E CB -0.185 29.555 29.700 0.067 0.000 0.756 23 E HN 0.421 nan 8.360 nan 0.000 0.459 24 K N -0.213 120.223 120.400 0.060 0.000 2.209 24 K HA -0.006 4.314 4.320 0.000 0.000 0.204 24 K C 0.045 176.291 176.600 -0.589 0.000 1.048 24 K CA 0.844 56.982 56.287 -0.248 0.000 0.940 24 K CB -0.104 32.236 32.500 -0.266 0.000 0.729 24 K HN 0.067 nan 8.250 nan 0.000 0.451 25 F N 0.173 120.060 119.950 -0.105 0.000 2.451 25 F HA 0.268 4.795 4.527 0.000 0.000 0.367 25 F C -2.045 173.702 175.800 -0.089 0.000 1.100 25 F CA -2.611 55.203 58.000 -0.310 0.000 1.171 25 F CB 1.532 39.917 39.000 -1.024 0.000 1.405 25 F HN -0.179 nan 8.300 nan 0.000 0.482 26 P HA -0.131 nan 4.420 nan 0.000 0.219 26 P C 0.907 178.248 177.300 0.068 0.000 1.146 26 P CA 1.323 64.433 63.100 0.018 0.000 0.808 26 P CB 0.384 32.053 31.700 -0.051 0.000 0.779 27 D N -1.874 118.629 120.400 0.171 0.000 2.137 27 D HA -0.068 4.572 4.640 0.000 0.000 0.202 27 D C 0.600 177.173 176.300 0.454 0.000 0.970 27 D CA 0.515 54.677 54.000 0.271 0.000 0.837 27 D CB -0.803 40.165 40.800 0.280 0.000 0.981 27 D HN 0.269 nan 8.370 nan 0.000 0.475 28 Y N 0.649 121.074 120.300 0.208 0.000 2.805 28 Y HA 0.184 4.735 4.550 0.000 0.000 0.331 28 Y C 0.623 176.723 175.900 0.334 0.000 1.241 28 Y CA -0.787 57.413 58.100 0.168 0.000 1.546 28 Y CB 0.343 38.793 38.460 -0.017 0.000 1.248 28 Y HN -0.107 nan 8.280 nan 0.000 0.559 29 A N 3.838 126.856 122.820 0.329 0.000 2.398 29 A HA 0.664 4.984 4.320 0.000 0.000 0.301 29 A C -0.826 176.730 177.584 -0.045 0.000 1.041 29 A CA -0.726 51.365 52.037 0.091 0.000 0.711 29 A CB 1.056 20.113 19.000 0.095 0.000 1.240 29 A HN 0.608 nan 8.150 nan 0.000 0.420 30 V N -0.750 118.937 119.914 -0.379 0.000 2.732 30 V HA 0.941 5.061 4.120 0.000 0.000 0.310 30 V C -1.084 174.646 176.094 -0.606 0.000 1.053 30 V CA -0.923 61.068 62.300 -0.516 0.000 0.957 30 V CB 1.298 32.335 31.823 -1.311 0.000 1.018 30 V HN 0.624 nan 8.190 nan 0.000 0.452 31 F N 4.192 123.857 119.950 -0.476 0.000 2.499 31 F HA 0.822 5.349 4.527 0.000 0.000 0.333 31 F C 0.345 175.823 175.800 -0.536 0.000 1.138 31 F CA -0.660 57.038 58.000 -0.503 0.000 0.945 31 F CB 1.715 40.309 39.000 -0.678 0.000 1.181 31 F HN 0.818 nan 8.300 nan 0.000 0.435 32 R N 0.876 121.355 120.500 -0.036 0.000 2.905 32 R HA 0.597 4.938 4.340 0.000 0.000 0.260 32 R C -1.415 175.067 176.300 0.303 0.000 1.086 32 R CA -0.949 55.300 56.100 0.248 0.000 0.978 32 R CB 1.031 31.526 30.300 0.325 0.000 1.215 32 R HN 0.537 nan 8.270 nan 0.000 0.480 33 H N -0.438 118.846 119.070 0.356 0.000 2.505 33 H HA 0.174 4.731 4.556 0.000 0.000 0.351 33 H C 0.844 176.271 175.328 0.164 0.000 1.151 33 H CA 0.261 56.447 56.048 0.231 0.000 1.339 33 H CB 1.742 31.547 29.762 0.072 0.000 1.483 33 H HN 0.709 nan 8.280 nan 0.000 0.558 34 S N 0.550 116.405 115.700 0.259 0.000 2.461 34 S HA -0.110 4.360 4.470 0.000 0.000 0.228 34 S C 1.023 175.703 174.600 0.132 0.000 1.005 34 S CA 0.752 59.050 58.200 0.163 0.000 0.942 34 S CB -0.039 63.240 63.200 0.132 0.000 0.776 34 S HN 0.585 nan 8.310 nan 0.000 0.514 35 D N 2.277 122.761 120.400 0.141 0.000 2.074 35 D HA -0.098 4.542 4.640 0.000 0.000 0.221 35 D C 1.329 177.664 176.300 0.058 0.000 0.972 35 D CA 1.405 55.447 54.000 0.071 0.000 0.901 35 D CB -0.749 40.062 40.800 0.018 0.000 1.047 35 D HN 0.641 nan 8.370 nan 0.000 0.453 36 N N 0.354 119.079 118.700 0.043 0.000 2.398 36 N HA -0.068 4.673 4.740 0.000 0.000 0.188 36 N C -0.485 175.081 175.510 0.093 0.000 1.122 36 N CA 0.311 53.383 53.050 0.037 0.000 0.866 36 N CB 0.005 38.482 38.487 -0.016 0.000 0.970 36 N HN -0.048 nan 8.380 nan 0.000 0.462 37 D N -0.834 119.663 120.400 0.161 0.000 2.911 37 D HA -0.180 4.460 4.640 0.000 0.000 0.227 37 D C -0.876 175.597 176.300 0.287 0.000 1.164 37 D CA 0.848 54.974 54.000 0.210 0.000 0.782 37 D CB -1.335 39.549 40.800 0.140 0.000 1.094 37 D HN 0.552 nan 8.370 nan 0.000 0.425 38 K N 0.092 120.685 120.400 0.322 0.000 2.258 38 K HA 0.187 4.507 4.320 0.000 0.000 0.284 38 K C 0.297 177.267 176.600 0.616 0.000 1.051 38 K CA -0.599 55.905 56.287 0.360 0.000 0.923 38 K CB 0.654 33.301 32.500 0.245 0.000 1.046 38 K HN -0.017 nan 8.250 nan 0.000 0.474 39 W N 3.537 125.004 121.300 0.278 0.000 2.210 39 W HA 0.004 4.665 4.660 0.000 0.000 0.330 39 W C 0.937 177.757 176.519 0.503 0.000 1.334 39 W CA -0.442 57.074 57.345 0.285 0.000 1.227 39 W CB -0.439 29.135 29.460 0.189 0.000 1.178 39 W HN 0.662 nan 8.180 nan 0.000 0.560 40 Y N -0.212 120.437 120.300 0.581 0.000 2.563 40 Y HA 0.734 5.284 4.550 0.000 0.000 0.250 40 Y C -0.025 176.154 175.900 0.464 0.000 1.126 40 Y CA -0.639 57.738 58.100 0.462 0.000 1.231 40 Y CB -0.220 38.392 38.460 0.253 0.000 1.288 40 Y HN 0.272 nan 8.280 nan 0.000 0.537 41 A N 1.449 124.378 122.820 0.182 0.000 2.532 41 A HA 0.592 4.912 4.320 0.000 0.000 0.296 41 A C -2.326 175.372 177.584 0.190 0.000 1.058 41 A CA -0.490 51.653 52.037 0.176 0.000 0.729 41 A CB 1.049 19.996 19.000 -0.088 0.000 1.285 41 A HN 0.356 nan 8.150 nan 0.000 0.396 42 L N 3.763 125.081 121.223 0.158 0.000 2.345 42 L HA 0.563 4.903 4.340 0.000 0.000 0.274 42 L C -0.983 175.858 176.870 -0.049 0.000 0.999 42 L CA -0.749 54.118 54.840 0.045 0.000 0.849 42 L CB 1.220 43.284 42.059 0.009 0.000 1.220 42 L HN 0.861 nan 8.230 nan 0.000 0.422 46 I N -0.838 119.650 120.570 -0.137 0.000 3.002 46 I HA 0.836 5.006 4.170 0.000 0.000 0.310 46 I C -2.631 173.379 176.117 -0.178 0.000 1.087 46 I CA -2.969 58.225 61.300 -0.178 0.000 1.017 46 I CB 2.490 40.220 38.000 -0.450 0.000 1.226 46 I HN 0.011 nan 8.210 nan 0.000 0.443 47 P HA 0.156 nan 4.420 nan 0.000 0.271 47 P C 0.449 177.630 177.300 -0.198 0.000 1.226 47 P CA 0.033 63.055 63.100 -0.131 0.000 0.765 47 P CB 1.400 33.050 31.700 -0.084 0.000 0.835 48 A N 4.911 127.630 122.820 -0.168 0.000 1.940 48 A HA -0.305 4.015 4.320 0.000 0.000 0.221 48 A C 2.009 179.474 177.584 -0.199 0.000 1.190 48 A CA 2.416 54.336 52.037 -0.196 0.000 0.647 48 A CB -1.242 17.675 19.000 -0.137 0.000 0.821 48 A HN 0.703 nan 8.150 nan 0.000 0.457 49 E N -0.439 119.678 120.200 -0.139 0.000 2.070 49 E HA -0.271 4.080 4.350 0.000 0.000 0.197 49 E C 1.669 178.193 176.600 -0.126 0.000 1.004 49 E CA 1.455 57.793 56.400 -0.104 0.000 0.805 49 E CB -0.361 29.302 29.700 -0.062 0.000 0.744 49 E HN 0.391 nan 8.360 nan 0.000 0.451 50 K N 0.791 121.082 120.400 -0.182 0.000 2.293 50 K HA -0.146 4.175 4.320 0.000 0.000 0.204 50 K C 1.875 178.334 176.600 -0.235 0.000 1.045 50 K CA 1.561 57.718 56.287 -0.216 0.000 0.933 50 K CB -0.336 31.883 32.500 -0.468 0.000 0.736 50 K HN 0.641 nan 8.250 nan 0.000 0.463 51 I N -4.939 115.462 120.570 -0.283 0.000 3.707 51 I HA 0.346 4.516 4.170 0.000 0.000 0.330 51 I C 0.755 176.789 176.117 -0.139 0.000 1.572 51 I CA 0.074 61.234 61.300 -0.232 0.000 1.104 51 I CB 0.787 38.523 38.000 -0.441 0.000 1.240 51 I HN 0.095 nan 8.210 nan 0.000 0.475 52 G N 2.223 110.980 108.800 -0.071 0.000 2.320 52 G HA2 -0.343 3.617 3.960 0.000 0.000 0.242 52 G HA3 -0.343 3.617 3.960 0.000 0.000 0.242 52 G C 0.137 175.032 174.900 -0.008 0.000 1.033 52 G CA 0.324 45.426 45.100 0.004 0.000 0.620 52 G HN 0.491 nan 8.290 nan 0.000 0.517 53 I N 3.318 123.839 120.570 -0.082 0.000 2.556 53 I HA 0.459 4.630 4.170 0.000 0.000 0.284 53 I C 0.820 176.900 176.117 -0.062 0.000 1.114 53 I CA -0.748 60.518 61.300 -0.056 0.000 1.418 53 I CB 0.371 38.299 38.000 -0.119 0.000 1.394 53 I HN 0.545 nan 8.210 nan 0.000 0.552 54 N N 5.858 124.540 118.700 -0.029 0.000 2.327 54 N HA 0.584 5.324 4.740 0.000 0.000 0.285 54 N C 0.081 175.570 175.510 -0.035 0.000 1.299 54 N CA 0.086 53.119 53.050 -0.028 0.000 0.944 54 N CB -0.751 37.729 38.487 -0.012 0.000 1.067 54 N HN 1.016 nan 8.380 nan 0.000 0.514 55 G N -1.540 107.245 108.800 -0.025 0.000 2.977 55 G HA2 -0.167 3.794 3.960 0.000 0.000 0.686 55 G HA3 -0.167 3.794 3.960 0.000 0.000 0.686 55 G C -0.893 173.988 174.900 -0.032 0.000 1.088 55 G CA -0.117 44.968 45.100 -0.026 0.000 0.845 55 G HN 0.917 nan 8.290 nan 0.000 0.565 56 D N 1.561 121.946 120.400 -0.025 0.000 2.671 56 D HA 0.313 4.953 4.640 0.000 0.000 0.228 56 D C 0.918 177.201 176.300 -0.029 0.000 1.102 56 D CA 0.254 54.238 54.000 -0.026 0.000 1.044 56 D CB -0.359 40.431 40.800 -0.018 0.000 1.113 56 D HN 0.819 nan 8.370 nan 0.000 0.480 57 K N -0.035 120.341 120.400 -0.040 0.000 2.444 57 K HA 0.613 4.933 4.320 0.000 0.000 0.252 57 K C -0.186 176.379 176.600 -0.058 0.000 0.993 57 K CA -1.110 55.152 56.287 -0.042 0.000 0.847 57 K CB 1.853 34.328 32.500 -0.041 0.000 1.340 57 K HN -0.201 nan 8.250 nan 0.000 0.446 58 R N 0.502 120.970 120.500 -0.053 0.000 2.607 58 R HA 0.595 4.936 4.340 0.000 0.000 0.261 58 R C -0.205 176.044 176.300 -0.085 0.000 1.051 58 R CA -0.938 55.123 56.100 -0.066 0.000 1.110 58 R CB 1.317 31.595 30.300 -0.037 0.000 1.158 58 R HN 0.645 nan 8.270 nan 0.000 0.543 59 V N -2.189 117.656 119.914 -0.116 0.000 3.049 59 V HA 0.471 4.591 4.120 0.000 0.000 0.309 59 V C -1.221 174.791 176.094 -0.136 0.000 1.148 59 V CA -1.203 61.019 62.300 -0.131 0.000 0.990 59 V CB 2.533 34.244 31.823 -0.187 0.000 1.039 59 V HN 0.493 nan 8.190 nan 0.000 0.430 60 D N 1.971 122.300 120.400 -0.118 0.000 2.303 60 D HA 0.702 5.342 4.640 0.000 0.000 0.236 60 D C -0.186 176.016 176.300 -0.164 0.000 1.068 60 D CA 0.078 54.004 54.000 -0.125 0.000 0.830 60 D CB 1.839 42.592 40.800 -0.077 0.000 1.109 60 D HN 1.055 nan 8.370 nan 0.000 0.496 61 V N 0.151 119.940 119.914 -0.208 0.000 3.001 61 V HA 0.761 4.881 4.120 0.000 0.000 0.314 61 V C -0.402 175.543 176.094 -0.247 0.000 1.099 61 V CA -1.024 61.151 62.300 -0.209 0.000 0.989 61 V CB 1.897 33.593 31.823 -0.212 0.000 1.040 61 V HN 0.468 nan 8.190 nan 0.000 0.434 62 I N -0.667 119.766 120.570 -0.228 0.000 2.608 62 I HA 0.790 4.961 4.170 0.000 0.000 0.295 62 I C -1.337 174.751 176.117 -0.049 0.000 1.049 62 I CA -0.490 60.656 61.300 -0.255 0.000 1.063 62 I CB 2.073 39.774 38.000 -0.500 0.000 1.248 62 I HN 0.478 nan 8.210 nan 0.000 0.424 63 D N 5.551 125.984 120.400 0.055 0.000 2.193 63 D HA 0.714 5.354 4.640 0.000 0.000 0.244 63 D C -0.893 175.694 176.300 0.480 0.000 1.064 63 D CA 0.041 54.201 54.000 0.267 0.000 0.845 63 D CB 1.997 42.937 40.800 0.234 0.000 1.148 63 D HN 0.283 nan 8.370 nan 0.000 0.464 64 L N 1.748 123.253 121.223 0.470 0.000 2.370 64 L HA 0.431 4.771 4.340 0.000 0.000 0.266 64 L C -0.041 176.774 176.870 -0.093 0.000 1.002 64 L CA -0.836 54.175 54.840 0.284 0.000 0.818 64 L CB 1.770 43.931 42.059 0.171 0.000 1.325 64 L HN 0.179 nan 8.230 nan 0.000 0.418 65 K N 1.605 121.647 120.400 -0.598 0.000 2.172 65 K HA 0.746 5.066 4.320 0.000 0.000 0.276 65 K C -0.847 175.531 176.600 -0.370 0.000 1.013 65 K CA -0.449 55.250 56.287 -0.980 0.000 0.913 65 K CB 1.243 33.024 32.500 -1.198 0.000 1.055 65 K HN 0.518 nan 8.250 nan 0.000 0.461 66 V N 0.307 120.057 119.914 -0.274 0.000 3.167 66 V HA 0.428 4.549 4.120 0.000 0.000 0.310 66 V C -1.203 174.844 176.094 -0.077 0.000 1.207 66 V CA -1.203 61.027 62.300 -0.117 0.000 1.059 66 V CB 1.640 33.425 31.823 -0.062 0.000 1.079 66 V HN 0.770 nan 8.190 nan 0.000 0.446 67 Q N 2.562 122.337 119.800 -0.042 0.000 2.296 67 Q HA 0.337 4.677 4.340 0.000 0.000 0.262 67 Q C -1.630 174.336 176.000 -0.056 0.000 0.981 67 Q CA -1.306 54.482 55.803 -0.024 0.000 0.905 67 Q CB 1.315 30.044 28.738 -0.014 0.000 1.186 67 Q HN 0.657 nan 8.270 nan 0.000 0.399 68 P HA -0.304 nan 4.420 nan 0.000 0.218 68 P C 0.564 177.808 177.300 -0.094 0.000 1.147 68 P CA 1.538 64.535 63.100 -0.172 0.000 0.827 68 P CB 0.278 31.826 31.700 -0.255 0.000 0.778 69 E N 0.025 120.191 120.200 -0.056 0.000 2.502 69 E HA -0.029 4.321 4.350 0.000 0.000 0.194 69 E C 1.698 178.279 176.600 -0.031 0.000 1.062 69 E CA 0.368 56.745 56.400 -0.038 0.000 0.867 69 E CB -0.611 29.074 29.700 -0.024 0.000 0.888 69 E HN 0.346 nan 8.360 nan 0.000 0.510 70 L N 0.293 121.496 121.223 -0.034 0.000 2.638 70 L HA 0.108 4.448 4.340 0.000 0.000 0.232 70 L C 2.180 179.036 176.870 -0.024 0.000 1.099 70 L CA -0.093 54.733 54.840 -0.025 0.000 0.883 70 L CB 0.370 42.418 42.059 -0.019 0.000 1.136 70 L HN -0.096 nan 8.230 nan 0.000 0.492 71 V N 0.694 120.589 119.914 -0.032 0.000 2.332 71 V HA -0.221 3.899 4.120 0.000 0.000 0.248 71 V C 2.606 178.691 176.094 -0.015 0.000 1.055 71 V CA 2.239 64.526 62.300 -0.020 0.000 1.038 71 V CB -1.147 30.660 31.823 -0.027 0.000 0.651 71 V HN 0.571 nan 8.190 nan 0.000 0.450 72 G N 0.314 109.102 108.800 -0.021 0.000 2.421 72 G HA2 -0.261 3.699 3.960 0.000 0.000 0.216 72 G HA3 -0.261 3.699 3.960 0.000 0.000 0.216 72 G C 1.869 176.756 174.900 -0.021 0.000 1.171 72 G CA 1.362 46.451 45.100 -0.019 0.000 0.775 72 G HN 0.643 nan 8.290 nan 0.000 0.543 73 S N 0.405 116.092 115.700 -0.022 0.000 2.371 73 S HA 0.015 4.485 4.470 0.000 0.000 0.224 73 S C 2.271 176.855 174.600 -0.027 0.000 1.029 73 S CA 0.996 59.182 58.200 -0.023 0.000 0.978 73 S CB -0.379 62.810 63.200 -0.019 0.000 0.833 73 S HN 0.083 nan 8.310 nan 0.000 0.466 74 L N 2.020 123.229 121.223 -0.023 0.000 1.989 74 L HA 0.073 4.414 4.340 0.000 0.000 0.211 74 L C 2.821 179.667 176.870 -0.041 0.000 1.071 74 L CA 1.672 56.497 54.840 -0.024 0.000 0.749 74 L CB -0.862 41.190 42.059 -0.011 0.000 0.890 74 L HN 0.250 nan 8.230 nan 0.000 0.431 75 R N -0.760 119.718 120.500 -0.036 0.000 2.261 75 R HA -0.206 4.134 4.340 0.000 0.000 0.236 75 R C 2.031 178.273 176.300 -0.097 0.000 1.141 75 R CA 1.060 57.124 56.100 -0.060 0.000 1.001 75 R CB -0.224 30.059 30.300 -0.029 0.000 0.866 75 R HN 0.328 nan 8.270 nan 0.000 0.468 76 K N 0.239 120.594 120.400 -0.074 0.000 2.305 76 K HA 0.009 4.329 4.320 0.000 0.000 0.199 76 K C 0.294 176.839 176.600 -0.091 0.000 1.047 76 K CA 0.538 56.780 56.287 -0.076 0.000 0.976 76 K CB 0.283 32.753 32.500 -0.050 0.000 0.765 76 K HN 0.045 nan 8.250 nan 0.000 0.474 77 K N 1.631 121.976 120.400 -0.091 0.000 2.219 77 K HA 0.101 4.421 4.320 0.000 0.000 0.258 77 K C -2.466 174.052 176.600 -0.138 0.000 1.008 77 K CA -1.640 54.593 56.287 -0.090 0.000 0.928 77 K CB 0.392 32.853 32.500 -0.066 0.000 0.983 77 K HN -0.063 nan 8.250 nan 0.000 0.484 78 P HA 0.068 nan 4.420 nan 0.000 0.286 78 P C 0.281 177.514 177.300 -0.112 0.000 1.269 78 P CA 0.107 63.128 63.100 -0.130 0.000 0.787 78 P CB 1.129 32.786 31.700 -0.072 0.000 0.920 79 G N 2.950 111.657 108.800 -0.156 0.000 2.213 79 G HA2 -0.184 3.777 3.960 0.000 0.000 0.226 79 G HA3 -0.184 3.777 3.960 0.000 0.000 0.226 79 G C -0.062 174.862 174.900 0.041 0.000 0.992 79 G CA -0.350 44.766 45.100 0.025 0.000 0.632 79 G HN 0.499 nan 8.290 nan 0.000 0.511 80 I N 1.058 121.512 120.570 -0.193 0.000 2.378 80 I HA 0.639 4.809 4.170 0.000 0.000 0.291 80 I C -0.091 175.848 176.117 -0.296 0.000 0.992 80 I CA -1.175 60.075 61.300 -0.084 0.000 1.154 80 I CB 1.147 39.109 38.000 -0.062 0.000 1.315 80 I HN 0.041 nan 8.210 nan 0.000 0.448 81 Y N 5.554 125.857 120.300 0.005 0.000 2.659 81 Y HA 0.541 5.091 4.550 0.000 0.000 0.333 81 Y C -2.407 173.516 175.900 0.039 0.000 1.064 81 Y CA -2.946 55.160 58.100 0.012 0.000 1.141 81 Y CB 0.479 38.935 38.460 -0.006 0.000 1.316 81 Y HN 0.338 nan 8.280 nan 0.000 0.509 82 P HA 0.158 nan 4.420 nan 0.000 0.271 82 P C -1.019 176.397 177.300 0.193 0.000 1.218 82 P CA -0.174 63.023 63.100 0.163 0.000 0.780 82 P CB 0.451 32.234 31.700 0.138 0.000 0.901 83 A N 3.289 126.226 122.820 0.195 0.000 2.566 83 A HA 0.014 4.334 4.320 0.000 0.000 0.245 83 A C -0.596 177.106 177.584 0.196 0.000 1.056 83 A CA 0.555 52.725 52.037 0.222 0.000 0.757 83 A CB -0.932 18.235 19.000 0.278 0.000 0.979 83 A HN 0.540 nan 8.150 nan 0.000 0.508 84 Y N 3.779 124.097 120.300 0.030 0.000 2.331 84 Y HA 0.478 5.028 4.550 0.000 0.000 0.338 84 Y C 0.507 176.407 175.900 0.000 0.000 0.976 84 Y CA 0.413 58.495 58.100 -0.029 0.000 1.137 84 Y CB 0.167 38.538 38.460 -0.149 0.000 1.172 84 Y HN 1.019 nan 8.280 nan 0.000 0.478 88 K N 1.619 122.129 120.400 0.183 0.000 2.283 88 K HA -0.062 4.259 4.320 0.000 0.000 0.202 88 K C 0.657 177.327 176.600 0.117 0.000 1.048 88 K CA 1.046 57.428 56.287 0.158 0.000 0.948 88 K CB 0.388 32.951 32.500 0.104 0.000 0.742 88 K HN 0.576 nan 8.250 nan 0.000 0.458 89 E N -0.380 119.871 120.200 0.085 0.000 2.435 89 E HA -0.046 4.304 4.350 0.000 0.000 0.195 89 E C 1.205 177.633 176.600 -0.288 0.000 1.029 89 E CA 0.474 56.819 56.400 -0.090 0.000 0.865 89 E CB 0.241 29.863 29.700 -0.130 0.000 0.833 89 E HN 0.381 nan 8.360 nan 0.000 0.510 90 H N -2.418 116.725 119.070 0.121 0.000 3.255 90 H HA 0.119 4.675 4.556 0.000 0.000 0.256 90 H C -0.222 175.018 175.328 -0.145 0.000 1.049 90 H CA 0.092 56.146 56.048 0.010 0.000 1.202 90 H CB 0.560 30.353 29.762 0.051 0.000 1.497 90 H HN 0.016 nan 8.280 nan 0.000 0.503 91 W N 0.822 122.215 121.300 0.154 0.000 2.719 91 W HA 0.570 5.230 4.660 0.001 0.000 0.352 91 W C -0.290 176.287 176.519 0.097 0.000 1.085 91 W CA -0.459 56.964 57.345 0.131 0.000 1.187 91 W CB 1.384 30.927 29.460 0.138 0.000 1.417 91 W HN -0.259 nan 8.180 nan 0.000 0.557 92 I N 1.270 122.032 120.570 0.320 0.000 2.730 92 I HA 0.331 4.501 4.170 0.000 0.000 0.298 92 I C -0.590 175.667 176.117 0.233 0.000 1.089 92 I CA -0.905 60.522 61.300 0.210 0.000 1.041 92 I CB 2.077 40.148 38.000 0.119 0.000 1.235 92 I HN 0.232 nan 8.210 nan 0.000 0.423 93 T N 4.796 119.465 114.554 0.192 0.000 2.791 93 T HA 0.505 4.855 4.350 0.000 0.000 0.288 93 T C -0.258 174.530 174.700 0.146 0.000 0.999 93 T CA -0.358 61.836 62.100 0.156 0.000 0.952 93 T CB 1.309 70.261 68.868 0.140 0.000 0.938 93 T HN 0.202 nan 8.240 nan 0.000 0.444 94 V N 5.133 125.097 119.914 0.084 0.000 2.394 94 V HA 0.375 4.495 4.120 0.000 0.000 0.282 94 V C 0.187 176.294 176.094 0.022 0.000 1.031 94 V CA -1.028 61.316 62.300 0.072 0.000 0.881 94 V CB 1.646 33.489 31.823 0.034 0.000 0.982 94 V HN 0.662 nan 8.190 nan 0.000 0.451 95 L N 6.586 127.854 121.223 0.075 0.000 2.315 95 L HA 0.410 4.751 4.340 0.000 0.000 0.283 95 L C -0.307 176.549 176.870 -0.024 0.000 1.089 95 L CA 0.217 55.057 54.840 0.000 0.000 0.833 95 L CB 0.678 42.775 42.059 0.065 0.000 1.170 95 L HN 0.557 nan 8.230 nan 0.000 0.442 96 L N 5.754 126.934 121.223 -0.071 0.000 2.418 96 L HA 0.198 4.538 4.340 0.000 0.000 0.265 96 L C 0.864 177.711 176.870 -0.039 0.000 1.143 96 L CA -0.303 54.501 54.840 -0.060 0.000 0.809 96 L CB 0.363 42.369 42.059 -0.088 0.000 1.124 96 L HN 0.766 nan 8.230 nan 0.000 0.456 97 N N -0.019 118.668 118.700 -0.021 0.000 2.747 97 N HA -0.151 4.589 4.740 0.000 0.000 0.249 97 N C -0.191 175.313 175.510 -0.011 0.000 1.107 97 N CA 0.830 53.872 53.050 -0.013 0.000 0.707 97 N CB -1.118 37.360 38.487 -0.015 0.000 1.054 97 N HN 0.890 nan 8.380 nan 0.000 0.555 98 G N -0.407 108.388 108.800 -0.007 0.000 3.108 98 G HA2 0.617 4.577 3.960 0.000 0.000 0.268 98 G HA3 0.617 4.577 3.960 0.000 0.000 0.268 98 G C -1.386 173.516 174.900 0.003 0.000 1.361 98 G CA -0.753 44.352 45.100 0.008 0.000 1.047 98 G HN -0.001 nan 8.290 nan 0.000 0.540 99 P HA 0.036 nan 4.420 nan 0.000 0.230 99 P C 0.528 177.818 177.300 -0.017 0.000 1.158 99 P CA 0.162 63.260 63.100 -0.005 0.000 0.769 99 P CB 0.448 32.147 31.700 -0.003 0.000 0.807 100 L N 1.176 122.390 121.223 -0.016 0.000 2.367 100 L HA 0.302 4.642 4.340 0.000 0.000 0.275 100 L C 0.727 177.567 176.870 -0.051 0.000 1.129 100 L CA 0.229 55.051 54.840 -0.030 0.000 0.839 100 L CB 0.685 42.731 42.059 -0.021 0.000 1.133 100 L HN -0.035 nan 8.230 nan 0.000 0.453 101 G N 3.049 111.811 108.800 -0.063 0.000 2.442 101 G HA2 0.321 4.281 3.960 0.000 0.000 0.249 101 G HA3 0.321 4.281 3.960 0.000 0.000 0.249 101 G C 0.931 175.735 174.900 -0.161 0.000 1.263 101 G CA 0.197 45.243 45.100 -0.091 0.000 0.846 101 G HN 0.981 nan 8.290 nan 0.000 0.555 102 A N 2.210 124.901 122.820 -0.215 0.000 1.948 102 A HA -0.135 4.186 4.320 0.000 0.000 0.220 102 A C 2.236 179.401 177.584 -0.698 0.000 1.177 102 A CA 2.111 53.880 52.037 -0.446 0.000 0.636 102 A CB -0.370 18.407 19.000 -0.371 0.000 0.815 102 A HN 0.690 nan 8.150 nan 0.000 0.449 103 K N -0.596 119.587 120.400 -0.363 0.000 2.002 103 K HA -0.233 4.087 4.320 0.000 0.000 0.209 103 K C 2.104 178.616 176.600 -0.147 0.000 1.048 103 K CA 1.812 57.970 56.287 -0.215 0.000 0.930 103 K CB -0.173 32.286 32.500 -0.070 0.000 0.714 103 K HN 0.410 nan 8.250 nan 0.000 0.438 104 E N 1.001 121.133 120.200 -0.114 0.000 2.118 104 E HA -0.159 4.191 4.350 0.000 0.000 0.195 104 E C 1.773 178.339 176.600 -0.056 0.000 0.992 104 E CA 1.362 57.727 56.400 -0.058 0.000 0.804 104 E CB -0.158 29.513 29.700 -0.049 0.000 0.741 104 E HN 0.418 nan 8.360 nan 0.000 0.458 105 I N -0.376 120.119 120.570 -0.124 0.000 2.252 105 I HA -0.251 3.920 4.170 0.000 0.000 0.245 105 I C 2.092 178.198 176.117 -0.019 0.000 1.102 105 I CA 1.380 62.632 61.300 -0.080 0.000 1.385 105 I CB -0.393 37.534 38.000 -0.122 0.000 1.064 105 I HN 0.270 nan 8.210 nan 0.000 0.414 106 H N 0.162 119.160 119.070 -0.120 0.000 2.387 106 H HA -0.164 4.392 4.556 0.000 0.000 0.299 106 H C 2.565 177.922 175.328 0.047 0.000 1.099 106 H CA 1.511 57.463 56.048 -0.160 0.000 1.315 106 H CB 0.022 29.655 29.762 -0.214 0.000 1.380 106 H HN 0.393 nan 8.280 nan 0.000 0.513 107 S N 0.845 116.641 115.700 0.160 0.000 2.368 107 S HA -0.117 4.353 4.470 0.000 0.000 0.224 107 S C 2.119 176.799 174.600 0.133 0.000 1.029 107 S CA 0.764 59.047 58.200 0.138 0.000 0.988 107 S CB -0.568 62.683 63.200 0.085 0.000 0.838 107 S HN 0.295 nan 8.310 nan 0.000 0.462 108 L N 0.953 122.240 121.223 0.108 0.000 2.046 108 L HA -0.048 4.293 4.340 0.000 0.000 0.208 108 L C 2.581 179.545 176.870 0.157 0.000 1.077 108 L CA 0.914 55.816 54.840 0.104 0.000 0.747 108 L CB -0.627 41.479 42.059 0.077 0.000 0.896 108 L HN 0.295 nan 8.230 nan 0.000 0.432 109 I N -0.051 120.645 120.570 0.210 0.000 2.264 109 I HA -0.267 3.903 4.170 0.000 0.000 0.248 109 I C 2.556 178.830 176.117 0.262 0.000 1.111 109 I CA 1.410 62.882 61.300 0.287 0.000 1.382 109 I CB -0.953 37.271 38.000 0.374 0.000 1.060 109 I HN 0.330 nan 8.210 nan 0.000 0.418 110 E N 1.661 122.028 120.200 0.279 0.000 2.047 110 E HA -0.208 4.143 4.350 0.000 0.000 0.191 110 E C 1.682 178.412 176.600 0.217 0.000 0.987 110 E CA 1.600 58.169 56.400 0.281 0.000 0.799 110 E CB -0.129 29.724 29.700 0.255 0.000 0.752 110 E HN 0.344 nan 8.360 nan 0.000 0.449 111 D N -0.609 119.885 120.400 0.156 0.000 2.123 111 D HA -0.155 4.486 4.640 0.000 0.000 0.196 111 D C 1.912 178.263 176.300 0.085 0.000 0.992 111 D CA 1.557 55.618 54.000 0.102 0.000 0.833 111 D CB -0.572 40.268 40.800 0.067 0.000 0.954 111 D HN 0.144 nan 8.370 nan 0.000 0.455 112 S N -1.223 114.541 115.700 0.106 0.000 2.383 112 S HA -0.147 4.323 4.470 0.000 0.000 0.227 112 S C 1.756 176.448 174.600 0.154 0.000 1.026 112 S CA 0.513 58.769 58.200 0.093 0.000 0.981 112 S CB -0.407 62.892 63.200 0.165 0.000 0.818 112 S HN 0.233 nan 8.310 nan 0.000 0.472 113 F N 2.292 122.200 119.950 -0.071 0.000 2.075 113 F HA -0.034 4.493 4.527 0.000 0.000 0.297 113 F C 2.552 178.336 175.800 -0.027 0.000 1.113 113 F CA 1.704 59.517 58.000 -0.311 0.000 1.218 113 F CB -0.512 38.091 39.000 -0.663 0.000 0.984 113 F HN 0.185 nan 8.300 nan 0.000 0.472 114 Q N -0.155 119.687 119.800 0.070 0.000 2.167 114 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 114 Q C 2.282 178.245 176.000 -0.061 0.000 0.970 114 Q CA 0.676 56.476 55.803 -0.005 0.000 0.855 114 Q CB -0.745 28.040 28.738 0.077 0.000 0.911 114 Q HN 0.356 nan 8.270 nan 0.000 0.438 115 L N 1.088 122.292 121.223 -0.032 0.000 2.376 115 L HA -0.046 4.295 4.340 0.000 0.000 0.219 115 L C 1.158 177.990 176.870 -0.064 0.000 1.133 115 L CA 1.701 56.513 54.840 -0.047 0.000 0.816 115 L CB -0.618 41.409 42.059 -0.053 0.000 0.933 115 L HN 0.281 nan 8.230 nan 0.000 0.449 116 T N -4.093 110.418 114.554 -0.072 0.000 3.145 116 T HA 0.182 4.533 4.350 0.000 0.000 0.281 116 T C 1.054 175.520 174.700 -0.391 0.000 1.003 116 T CA -0.565 61.494 62.100 -0.068 0.000 0.901 116 T CB 0.699 69.682 68.868 0.192 0.000 1.112 116 T HN -0.075 nan 8.240 nan 0.000 0.535 117 R N 0.000 120.213 120.500 -0.479 0.000 2.786 117 R HA 0.000 4.340 4.340 0.000 0.000 0.208 117 R CA 0.000 55.696 56.100 -0.673 0.000 0.921 117 R CB 0.000 30.076 30.300 -0.373 0.000 0.687 117 R HN 0.000 nan 8.270 nan 0.000 0.535