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_B 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 0.106 0.000 1.280 2 N CA 0.000 53.084 53.050 0.057 0.000 0.885 2 N CB 0.000 38.517 38.487 0.049 0.000 1.341 3 R N -0.140 120.410 120.500 0.084 0.000 2.113 3 R HA -0.231 4.109 4.340 0.000 0.000 0.244 3 R C 1.681 178.111 176.300 0.216 0.000 1.142 3 R CA 2.165 58.342 56.100 0.128 0.000 0.953 3 R CB -0.278 30.077 30.300 0.092 0.000 0.860 3 R HN 0.573 nan 8.270 nan 0.000 0.438 4 Q N 0.629 120.525 119.800 0.160 0.000 1.993 4 Q HA -0.202 4.138 4.340 0.000 0.000 0.202 4 Q C 2.094 178.196 176.000 0.171 0.000 0.984 4 Q CA 1.982 57.878 55.803 0.155 0.000 0.837 4 Q CB -0.291 28.511 28.738 0.106 0.000 0.902 4 Q HN 0.543 nan 8.270 nan 0.000 0.423 5 Q N -0.740 119.153 119.800 0.155 0.000 2.197 5 Q HA -0.178 4.162 4.340 0.000 0.000 0.207 5 Q C 1.874 177.987 176.000 0.188 0.000 0.984 5 Q CA 1.438 57.333 55.803 0.152 0.000 0.869 5 Q CB -0.304 28.512 28.738 0.131 0.000 0.906 5 Q HN 0.309 nan 8.270 nan 0.000 0.426 6 F N 1.667 121.672 119.950 0.091 0.000 2.060 6 F HA -0.186 4.341 4.527 0.000 0.000 0.295 6 F C 2.053 177.919 175.800 0.110 0.000 1.120 6 F CA 1.356 59.403 58.000 0.078 0.000 1.205 6 F CB -0.321 38.686 39.000 0.011 0.000 0.986 6 F HN 0.085 nan 8.300 nan 0.000 0.470 7 I N -0.058 120.631 120.570 0.199 0.000 2.423 7 I HA -0.232 3.938 4.170 0.000 0.000 0.254 7 I C 1.585 177.756 176.117 0.090 0.000 1.151 7 I CA 1.934 63.353 61.300 0.199 0.000 1.421 7 I CB -0.900 37.352 38.000 0.421 0.000 1.079 7 I HN 0.081 nan 8.210 nan 0.000 0.431 8 D N 0.067 120.514 120.400 0.078 0.000 2.103 8 D HA -0.192 4.448 4.640 0.000 0.000 0.199 8 D C 1.982 178.286 176.300 0.007 0.000 0.978 8 D CA 1.749 55.782 54.000 0.055 0.000 0.829 8 D CB -0.594 40.249 40.800 0.072 0.000 0.981 8 D HN 0.574 nan 8.370 nan 0.000 0.464 9 Y N 1.667 121.880 120.300 -0.145 0.000 2.207 9 Y HA -0.232 4.318 4.550 0.000 0.000 0.287 9 Y C 2.181 177.950 175.900 -0.219 0.000 1.156 9 Y CA 1.904 59.880 58.100 -0.207 0.000 1.182 9 Y CB -0.211 38.115 38.460 -0.223 0.000 0.979 9 Y HN -0.050 nan 8.280 nan 0.000 0.521 10 A N -0.070 122.659 122.820 -0.151 0.000 1.902 10 A HA -0.243 4.077 4.320 0.000 0.000 0.217 10 A C 2.128 179.725 177.584 0.022 0.000 1.181 10 A CA 1.776 53.789 52.037 -0.040 0.000 0.623 10 A CB -0.855 18.047 19.000 -0.163 0.000 0.818 10 A HN 0.572 nan 8.150 nan 0.000 0.443 11 Q N -0.049 119.756 119.800 0.010 0.000 2.124 11 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 11 Q C 1.788 177.738 176.000 -0.085 0.000 0.977 11 Q CA 1.956 57.766 55.803 0.013 0.000 0.850 11 Q CB -0.069 28.687 28.738 0.031 0.000 0.901 11 Q HN 0.514 nan 8.270 nan 0.000 0.429 12 K N -0.032 120.256 120.400 -0.186 0.000 2.044 12 K HA 0.053 4.373 4.320 0.000 0.000 0.204 12 K C 1.848 178.204 176.600 -0.407 0.000 1.045 12 K CA 0.768 56.905 56.287 -0.250 0.000 0.951 12 K CB -0.157 32.197 32.500 -0.242 0.000 0.738 12 K HN 0.076 nan 8.250 nan 0.000 0.443 13 K N 0.110 120.085 120.400 -0.709 0.000 2.439 13 K HA -0.041 4.279 4.320 0.000 0.000 0.197 13 K C 0.888 176.764 176.600 -1.207 0.000 1.041 13 K CA 0.936 56.590 56.287 -1.056 0.000 0.970 13 K CB 0.164 31.651 32.500 -1.688 0.000 0.773 13 K HN 0.241 nan 8.250 nan 0.000 0.479 14 Y N -0.962 119.108 120.300 -0.385 0.000 2.515 14 Y HA 0.113 4.663 4.550 0.000 0.000 0.267 14 Y C 0.117 175.942 175.900 -0.124 0.000 1.058 14 Y CA -1.082 56.817 58.100 -0.334 0.000 1.231 14 Y CB 0.659 38.848 38.460 -0.451 0.000 1.350 14 Y HN 0.042 nan 8.280 nan 0.000 0.554 15 D N 1.808 122.206 120.400 -0.002 0.000 2.723 15 D HA -0.150 4.490 4.640 0.000 0.000 0.236 15 D C -0.850 175.511 176.300 0.102 0.000 1.138 15 D CA 1.141 55.159 54.000 0.030 0.000 0.676 15 D CB -0.517 40.293 40.800 0.016 0.000 1.069 15 D HN 0.245 nan 8.370 nan 0.000 0.430 16 T N 1.452 116.101 114.554 0.159 0.000 2.794 16 T HA 0.288 4.638 4.350 0.000 0.000 0.280 16 T C 0.145 174.912 174.700 0.111 0.000 0.987 16 T CA -0.807 61.406 62.100 0.187 0.000 0.993 16 T CB 2.271 71.350 68.868 0.353 0.000 0.939 16 T HN 0.118 nan 8.240 nan 0.000 0.449 17 K N 4.921 125.331 120.400 0.016 0.000 2.211 17 K HA 0.297 4.617 4.320 0.000 0.000 0.275 17 K C -2.631 173.813 176.600 -0.260 0.000 1.024 17 K CA -1.986 54.264 56.287 -0.061 0.000 0.887 17 K CB 0.983 33.461 32.500 -0.038 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 -0.744 176.135 177.300 -0.702 0.000 1.204 18 P CA 0.101 62.707 63.100 -0.823 0.000 0.768 18 P CB 0.769 32.133 31.700 -0.559 0.000 0.842 19 D N 1.173 121.076 120.400 -0.828 0.000 2.228 19 D HA 0.271 4.911 4.640 0.000 0.000 0.247 19 D C -0.348 175.445 176.300 -0.844 0.000 0.995 19 D CA -0.194 53.411 54.000 -0.658 0.000 0.903 19 D CB 1.058 41.597 40.800 -0.434 0.000 1.205 19 D HN 0.442 nan 8.370 nan 0.000 0.459 20 H N 1.872 120.875 119.070 -0.111 0.000 2.569 20 H HA 0.229 4.785 4.556 0.000 0.000 0.247 20 H C -1.724 173.575 175.328 -0.048 0.000 1.346 20 H CA -1.229 54.813 56.048 -0.009 0.000 1.502 20 H CB 1.320 31.109 29.762 0.045 0.000 1.512 20 H HN 0.161 nan 8.280 nan 0.000 0.502 21 P HA -0.123 nan 4.420 nan 0.000 0.217 21 P C 0.379 177.509 177.300 -0.284 0.000 1.150 21 P CA 0.997 63.876 63.100 -0.368 0.000 0.832 21 P CB 0.356 31.559 31.700 -0.829 0.000 0.787 22 W N 1.896 123.285 121.300 0.149 0.000 2.358 22 W HA 0.072 4.732 4.660 0.000 0.000 0.307 22 W C 1.366 177.959 176.519 0.124 0.000 1.203 22 W CA -0.360 57.087 57.345 0.169 0.000 1.279 22 W CB 0.584 30.195 29.460 0.251 0.000 1.264 22 W HN 0.150 nan 8.180 nan 0.000 0.474 23 E N 2.176 122.523 120.200 0.245 0.000 2.107 23 E HA -0.179 4.172 4.350 0.000 0.000 0.191 23 E C 1.182 177.817 176.600 0.059 0.000 0.982 23 E CA 1.121 57.592 56.400 0.119 0.000 0.809 23 E CB -0.175 29.565 29.700 0.066 0.000 0.756 23 E HN 0.423 nan 8.360 nan 0.000 0.459 24 K N -0.210 120.227 120.400 0.061 0.000 2.147 24 K HA -0.005 4.315 4.320 0.000 0.000 0.205 24 K C 0.050 176.298 176.600 -0.586 0.000 1.049 24 K CA 0.850 56.991 56.287 -0.243 0.000 0.936 24 K CB -0.099 32.251 32.500 -0.251 0.000 0.722 24 K HN 0.067 nan 8.250 nan 0.000 0.446 25 F N 0.216 120.102 119.950 -0.107 0.000 2.451 25 F HA 0.268 4.795 4.527 0.000 0.000 0.367 25 F C -2.040 173.704 175.800 -0.093 0.000 1.100 25 F CA -2.612 55.201 58.000 -0.312 0.000 1.171 25 F CB 1.514 39.899 39.000 -1.024 0.000 1.405 25 F HN -0.175 nan 8.300 nan 0.000 0.482 26 P HA -0.132 nan 4.420 nan 0.000 0.219 26 P C 0.913 178.253 177.300 0.067 0.000 1.146 26 P CA 1.321 64.430 63.100 0.017 0.000 0.808 26 P CB 0.383 32.052 31.700 -0.052 0.000 0.779 27 D N -1.854 118.647 120.400 0.167 0.000 2.137 27 D HA -0.070 4.571 4.640 0.000 0.000 0.202 27 D C 0.609 177.180 176.300 0.453 0.000 0.970 27 D CA 0.521 54.682 54.000 0.269 0.000 0.837 27 D CB -0.803 40.164 40.800 0.279 0.000 0.981 27 D HN 0.268 nan 8.370 nan 0.000 0.475 28 Y N 0.633 121.057 120.300 0.207 0.000 2.805 28 Y HA 0.184 4.734 4.550 0.000 0.000 0.331 28 Y C 0.620 176.718 175.900 0.330 0.000 1.241 28 Y CA -0.789 57.410 58.100 0.165 0.000 1.546 28 Y CB 0.348 38.792 38.460 -0.025 0.000 1.248 28 Y HN -0.106 nan 8.280 nan 0.000 0.559 29 A N 3.845 126.861 122.820 0.327 0.000 2.398 29 A HA 0.660 4.980 4.320 0.000 0.000 0.301 29 A C -0.825 176.725 177.584 -0.056 0.000 1.041 29 A CA -0.724 51.363 52.037 0.083 0.000 0.711 29 A CB 1.046 20.098 19.000 0.087 0.000 1.240 29 A HN 0.608 nan 8.150 nan 0.000 0.420 30 V N -0.730 118.950 119.914 -0.391 0.000 2.732 30 V HA 0.941 5.061 4.120 0.000 0.000 0.310 30 V C -1.075 174.641 176.094 -0.630 0.000 1.053 30 V CA -0.927 61.057 62.300 -0.526 0.000 0.957 30 V CB 1.297 32.332 31.823 -1.313 0.000 1.018 30 V HN 0.622 nan 8.190 nan 0.000 0.452 31 F N 4.178 123.844 119.950 -0.474 0.000 2.460 31 F HA 0.824 5.351 4.527 0.000 0.000 0.341 31 F C 0.351 175.833 175.800 -0.530 0.000 1.130 31 F CA -0.657 57.040 58.000 -0.505 0.000 0.962 31 F CB 1.719 40.304 39.000 -0.690 0.000 1.171 31 F HN 0.817 nan 8.300 nan 0.000 0.436 32 R N 0.881 121.362 120.500 -0.032 0.000 2.905 32 R HA 0.597 4.937 4.340 0.000 0.000 0.260 32 R C -1.424 175.063 176.300 0.311 0.000 1.086 32 R CA -0.953 55.301 56.100 0.256 0.000 0.978 32 R CB 1.036 31.534 30.300 0.329 0.000 1.215 32 R HN 0.541 nan 8.270 nan 0.000 0.480 33 H N -0.447 118.838 119.070 0.358 0.000 2.505 33 H HA 0.177 4.734 4.556 0.000 0.000 0.351 33 H C 0.836 176.263 175.328 0.165 0.000 1.151 33 H CA 0.241 56.428 56.048 0.232 0.000 1.339 33 H CB 1.755 31.559 29.762 0.070 0.000 1.483 33 H HN 0.709 nan 8.280 nan 0.000 0.558 34 S N 0.554 116.410 115.700 0.261 0.000 2.461 34 S HA -0.109 4.361 4.470 0.000 0.000 0.228 34 S C 1.019 175.698 174.600 0.131 0.000 1.005 34 S CA 0.744 59.042 58.200 0.163 0.000 0.942 34 S CB -0.038 63.242 63.200 0.133 0.000 0.776 34 S HN 0.584 nan 8.310 nan 0.000 0.514 35 D N 2.278 122.761 120.400 0.138 0.000 2.074 35 D HA -0.096 4.544 4.640 0.000 0.000 0.221 35 D C 1.326 177.660 176.300 0.057 0.000 0.972 35 D CA 1.394 55.436 54.000 0.069 0.000 0.901 35 D CB -0.741 40.068 40.800 0.016 0.000 1.047 35 D HN 0.640 nan 8.370 nan 0.000 0.453 36 N N 0.353 119.078 118.700 0.041 0.000 2.398 36 N HA -0.066 4.674 4.740 0.000 0.000 0.188 36 N C -0.482 175.083 175.510 0.092 0.000 1.122 36 N CA 0.305 53.376 53.050 0.035 0.000 0.866 36 N CB 0.006 38.483 38.487 -0.018 0.000 0.970 36 N HN -0.049 nan 8.380 nan 0.000 0.462 37 D N -0.808 119.689 120.400 0.161 0.000 2.911 37 D HA -0.180 4.461 4.640 0.000 0.000 0.227 37 D C -0.882 175.591 176.300 0.289 0.000 1.164 37 D CA 0.845 54.972 54.000 0.211 0.000 0.782 37 D CB -1.335 39.550 40.800 0.141 0.000 1.094 37 D HN 0.552 nan 8.370 nan 0.000 0.425 38 K N 0.115 120.708 120.400 0.323 0.000 2.258 38 K HA 0.182 4.502 4.320 0.000 0.000 0.284 38 K C 0.302 177.273 176.600 0.619 0.000 1.051 38 K CA -0.605 55.899 56.287 0.361 0.000 0.923 38 K CB 0.645 33.291 32.500 0.243 0.000 1.046 38 K HN -0.016 nan 8.250 nan 0.000 0.474 39 W N 3.521 124.991 121.300 0.282 0.000 2.210 39 W HA -0.006 4.654 4.660 0.000 0.000 0.330 39 W C 0.954 177.781 176.519 0.513 0.000 1.334 39 W CA -0.414 57.107 57.345 0.294 0.000 1.227 39 W CB -0.449 29.130 29.460 0.199 0.000 1.178 39 W HN 0.662 nan 8.180 nan 0.000 0.560 40 Y N -0.222 120.426 120.300 0.580 0.000 2.563 40 Y HA 0.734 5.284 4.550 0.000 0.000 0.250 40 Y C -0.021 176.157 175.900 0.464 0.000 1.126 40 Y CA -0.623 57.753 58.100 0.460 0.000 1.231 40 Y CB -0.221 38.389 38.460 0.251 0.000 1.288 40 Y HN 0.274 nan 8.280 nan 0.000 0.537 41 A N 1.446 124.386 122.820 0.200 0.000 2.532 41 A HA 0.592 4.912 4.320 0.000 0.000 0.296 41 A C -2.329 175.375 177.584 0.199 0.000 1.058 41 A CA -0.491 51.659 52.037 0.188 0.000 0.729 41 A CB 1.058 20.014 19.000 -0.074 0.000 1.285 41 A HN 0.356 nan 8.150 nan 0.000 0.396 42 L N 3.740 125.060 121.223 0.163 0.000 2.345 42 L HA 0.561 4.901 4.340 0.000 0.000 0.274 42 L C -0.984 175.859 176.870 -0.047 0.000 0.999 42 L CA -0.752 54.117 54.840 0.048 0.000 0.849 42 L CB 1.226 43.291 42.059 0.011 0.000 1.220 42 L HN 0.859 nan 8.230 nan 0.000 0.422 46 I N -0.814 119.675 120.570 -0.135 0.000 3.002 46 I HA 0.837 5.007 4.170 0.000 0.000 0.310 46 I C -2.637 173.374 176.117 -0.177 0.000 1.087 46 I CA -2.952 58.242 61.300 -0.176 0.000 1.017 46 I CB 2.506 40.239 38.000 -0.445 0.000 1.226 46 I HN 0.010 nan 8.210 nan 0.000 0.443 47 P HA 0.153 nan 4.420 nan 0.000 0.271 47 P C 0.448 177.630 177.300 -0.198 0.000 1.226 47 P CA 0.028 63.050 63.100 -0.130 0.000 0.765 47 P CB 1.386 33.036 31.700 -0.083 0.000 0.835 48 A N 4.851 127.570 122.820 -0.168 0.000 1.940 48 A HA -0.302 4.018 4.320 0.000 0.000 0.221 48 A C 2.004 179.468 177.584 -0.201 0.000 1.190 48 A CA 2.396 54.315 52.037 -0.197 0.000 0.647 48 A CB -1.235 17.681 19.000 -0.139 0.000 0.821 48 A HN 0.705 nan 8.150 nan 0.000 0.457 49 E N -0.424 119.692 120.200 -0.141 0.000 2.070 49 E HA -0.270 4.080 4.350 0.000 0.000 0.197 49 E C 1.662 178.185 176.600 -0.129 0.000 1.004 49 E CA 1.446 57.782 56.400 -0.106 0.000 0.805 49 E CB -0.365 29.297 29.700 -0.063 0.000 0.744 49 E HN 0.377 nan 8.360 nan 0.000 0.451 50 K N 0.786 121.076 120.400 -0.183 0.000 2.293 50 K HA -0.151 4.169 4.320 0.000 0.000 0.204 50 K C 1.899 178.359 176.600 -0.234 0.000 1.045 50 K CA 1.586 57.744 56.287 -0.215 0.000 0.933 50 K CB -0.348 31.872 32.500 -0.467 0.000 0.736 50 K HN 0.648 nan 8.250 nan 0.000 0.463 51 I N -5.048 115.352 120.570 -0.283 0.000 3.707 51 I HA 0.344 4.514 4.170 0.000 0.000 0.330 51 I C 0.779 176.811 176.117 -0.141 0.000 1.572 51 I CA 0.107 61.267 61.300 -0.234 0.000 1.104 51 I CB 0.794 38.526 38.000 -0.447 0.000 1.240 51 I HN 0.091 nan 8.210 nan 0.000 0.475 52 G N 2.230 110.985 108.800 -0.076 0.000 2.320 52 G HA2 -0.338 3.622 3.960 0.000 0.000 0.242 52 G HA3 -0.338 3.622 3.960 0.000 0.000 0.242 52 G C 0.128 175.020 174.900 -0.014 0.000 1.033 52 G CA 0.302 45.401 45.100 -0.001 0.000 0.620 52 G HN 0.478 nan 8.290 nan 0.000 0.517 53 I N 3.309 123.825 120.570 -0.090 0.000 2.556 53 I HA 0.458 4.628 4.170 0.000 0.000 0.284 53 I C 0.829 176.907 176.117 -0.066 0.000 1.114 53 I CA -0.750 60.513 61.300 -0.062 0.000 1.418 53 I CB 0.363 38.287 38.000 -0.126 0.000 1.394 53 I HN 0.539 nan 8.210 nan 0.000 0.552 54 N N 5.896 124.577 118.700 -0.032 0.000 2.327 54 N HA 0.576 5.316 4.740 0.000 0.000 0.285 54 N C 0.097 175.585 175.510 -0.036 0.000 1.299 54 N CA 0.094 53.126 53.050 -0.030 0.000 0.944 54 N CB -0.775 37.704 38.487 -0.013 0.000 1.067 54 N HN 1.011 nan 8.380 nan 0.000 0.514 55 G N -1.560 107.224 108.800 -0.026 0.000 2.977 55 G HA2 -0.168 3.792 3.960 0.000 0.000 0.686 55 G HA3 -0.168 3.792 3.960 0.000 0.000 0.686 55 G C -0.891 173.990 174.900 -0.033 0.000 1.088 55 G CA -0.103 44.981 45.100 -0.026 0.000 0.845 55 G HN 0.916 nan 8.290 nan 0.000 0.565 56 D N 1.549 121.934 120.400 -0.026 0.000 2.671 56 D HA 0.314 4.954 4.640 0.000 0.000 0.228 56 D C 0.919 177.202 176.300 -0.029 0.000 1.102 56 D CA 0.236 54.221 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 -0.093 120.283 120.400 -0.040 0.000 2.444 57 K HA 0.617 4.937 4.320 0.000 0.000 0.252 57 K C -0.198 176.367 176.600 -0.058 0.000 0.993 57 K CA -1.108 55.154 56.287 -0.042 0.000 0.847 57 K CB 1.848 34.323 32.500 -0.042 0.000 1.340 57 K HN -0.203 nan 8.250 nan 0.000 0.446 58 R N 0.489 120.957 120.500 -0.053 0.000 2.607 58 R HA 0.601 4.941 4.340 0.000 0.000 0.261 58 R C -0.249 176.000 176.300 -0.085 0.000 1.051 58 R CA -0.956 55.105 56.100 -0.066 0.000 1.110 58 R CB 1.360 31.638 30.300 -0.037 0.000 1.158 58 R HN 0.645 nan 8.270 nan 0.000 0.543 59 V N -2.153 117.692 119.914 -0.115 0.000 3.049 59 V HA 0.468 4.588 4.120 0.000 0.000 0.309 59 V C -1.220 174.792 176.094 -0.137 0.000 1.148 59 V CA -1.201 61.021 62.300 -0.131 0.000 0.990 59 V CB 2.528 34.240 31.823 -0.186 0.000 1.039 59 V HN 0.493 nan 8.190 nan 0.000 0.430 60 D N 2.077 122.407 120.400 -0.118 0.000 2.303 60 D HA 0.699 5.339 4.640 0.000 0.000 0.236 60 D C -0.169 176.033 176.300 -0.162 0.000 1.068 60 D CA 0.085 54.011 54.000 -0.124 0.000 0.830 60 D CB 1.836 42.590 40.800 -0.077 0.000 1.109 60 D HN 1.055 nan 8.370 nan 0.000 0.496 61 V N 0.160 119.950 119.914 -0.207 0.000 3.001 61 V HA 0.761 4.881 4.120 0.000 0.000 0.314 61 V C -0.391 175.556 176.094 -0.244 0.000 1.099 61 V CA -1.025 61.151 62.300 -0.206 0.000 0.989 61 V CB 1.887 33.584 31.823 -0.210 0.000 1.040 61 V HN 0.466 nan 8.190 nan 0.000 0.434 62 I N -0.649 119.786 120.570 -0.225 0.000 2.608 62 I HA 0.792 4.962 4.170 0.000 0.000 0.295 62 I C -1.326 174.763 176.117 -0.047 0.000 1.049 62 I CA -0.491 60.657 61.300 -0.252 0.000 1.063 62 I CB 2.076 39.777 38.000 -0.499 0.000 1.248 62 I HN 0.476 nan 8.210 nan 0.000 0.424 63 D N 5.538 125.972 120.400 0.056 0.000 2.193 63 D HA 0.708 5.348 4.640 0.000 0.000 0.244 63 D C -0.891 175.698 176.300 0.482 0.000 1.064 63 D CA 0.039 54.198 54.000 0.265 0.000 0.845 63 D CB 1.993 42.929 40.800 0.226 0.000 1.148 63 D HN 0.282 nan 8.370 nan 0.000 0.464 64 L N 1.763 123.271 121.223 0.475 0.000 2.370 64 L HA 0.433 4.773 4.340 0.000 0.000 0.266 64 L C -0.023 176.802 176.870 -0.075 0.000 1.002 64 L CA -0.831 54.186 54.840 0.295 0.000 0.818 64 L CB 1.758 43.922 42.059 0.176 0.000 1.325 64 L HN 0.178 nan 8.230 nan 0.000 0.418 65 K N 1.608 121.655 120.400 -0.589 0.000 2.172 65 K HA 0.744 5.064 4.320 0.000 0.000 0.276 65 K C -0.853 175.527 176.600 -0.368 0.000 1.013 65 K CA -0.450 55.250 56.287 -0.977 0.000 0.913 65 K CB 1.248 33.022 32.500 -1.210 0.000 1.055 65 K HN 0.517 nan 8.250 nan 0.000 0.461 66 V N 0.312 120.063 119.914 -0.272 0.000 3.167 66 V HA 0.432 4.552 4.120 0.000 0.000 0.310 66 V C -1.204 174.844 176.094 -0.076 0.000 1.207 66 V CA -1.200 61.031 62.300 -0.115 0.000 1.059 66 V CB 1.642 33.429 31.823 -0.060 0.000 1.079 66 V HN 0.768 nan 8.190 nan 0.000 0.446 67 Q N 2.542 122.317 119.800 -0.042 0.000 2.304 67 Q HA 0.342 4.682 4.340 0.000 0.000 0.260 67 Q C -1.635 174.332 176.000 -0.056 0.000 0.965 67 Q CA -1.324 54.465 55.803 -0.024 0.000 0.898 67 Q CB 1.342 30.072 28.738 -0.014 0.000 1.196 67 Q HN 0.657 nan 8.270 nan 0.000 0.402 68 P HA -0.305 nan 4.420 nan 0.000 0.218 68 P C 0.573 177.817 177.300 -0.093 0.000 1.147 68 P CA 1.544 64.541 63.100 -0.171 0.000 0.827 68 P CB 0.279 31.826 31.700 -0.255 0.000 0.778 69 E N 0.052 120.219 120.200 -0.056 0.000 2.502 69 E HA -0.034 4.317 4.350 0.000 0.000 0.194 69 E C 1.702 178.284 176.600 -0.031 0.000 1.062 69 E CA 0.386 56.763 56.400 -0.038 0.000 0.867 69 E CB -0.618 29.067 29.700 -0.024 0.000 0.888 69 E HN 0.347 nan 8.360 nan 0.000 0.510 70 L N 0.302 121.505 121.223 -0.033 0.000 2.638 70 L HA 0.108 4.448 4.340 0.000 0.000 0.232 70 L C 2.176 179.032 176.870 -0.024 0.000 1.099 70 L CA -0.098 54.728 54.840 -0.024 0.000 0.883 70 L CB 0.382 42.429 42.059 -0.019 0.000 1.136 70 L HN -0.095 nan 8.230 nan 0.000 0.492 71 V N 0.676 120.571 119.914 -0.032 0.000 2.332 71 V HA -0.217 3.903 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 2.230 64.518 62.300 -0.020 0.000 1.038 71 V CB -1.136 30.672 31.823 -0.026 0.000 0.651 71 V HN 0.570 nan 8.190 nan 0.000 0.450 72 G N 0.327 109.114 108.800 -0.021 0.000 2.421 72 G HA2 -0.260 3.700 3.960 0.000 0.000 0.216 72 G HA3 -0.260 3.700 3.960 0.000 0.000 0.216 72 G C 1.866 176.753 174.900 -0.021 0.000 1.171 72 G CA 1.359 46.448 45.100 -0.018 0.000 0.775 72 G HN 0.643 nan 8.290 nan 0.000 0.543 73 S N 0.375 116.062 115.700 -0.021 0.000 2.371 73 S HA 0.023 4.493 4.470 0.000 0.000 0.224 73 S C 2.265 176.849 174.600 -0.027 0.000 1.029 73 S CA 0.962 59.148 58.200 -0.023 0.000 0.978 73 S CB -0.363 62.825 63.200 -0.019 0.000 0.833 73 S HN 0.085 nan 8.310 nan 0.000 0.466 74 L N 2.023 123.232 121.223 -0.023 0.000 1.994 74 L HA 0.081 4.421 4.340 0.000 0.000 0.208 74 L C 2.813 179.659 176.870 -0.041 0.000 1.071 74 L CA 1.662 56.487 54.840 -0.025 0.000 0.745 74 L CB -0.852 41.200 42.059 -0.011 0.000 0.892 74 L HN 0.244 nan 8.230 nan 0.000 0.431 75 R N -0.756 119.722 120.500 -0.037 0.000 2.261 75 R HA -0.207 4.133 4.340 0.000 0.000 0.236 75 R C 2.038 178.279 176.300 -0.098 0.000 1.141 75 R CA 1.075 57.138 56.100 -0.061 0.000 1.001 75 R CB -0.228 30.054 30.300 -0.029 0.000 0.866 75 R HN 0.325 nan 8.270 nan 0.000 0.468 76 K N 0.260 120.615 120.400 -0.074 0.000 2.366 76 K HA 0.006 4.326 4.320 0.000 0.000 0.198 76 K C 0.297 176.843 176.600 -0.090 0.000 1.044 76 K CA 0.559 56.800 56.287 -0.075 0.000 0.973 76 K CB 0.274 32.745 32.500 -0.049 0.000 0.767 76 K HN 0.049 nan 8.250 nan 0.000 0.475 77 K N 1.602 121.947 120.400 -0.091 0.000 2.219 77 K HA 0.103 4.423 4.320 0.000 0.000 0.258 77 K C -2.467 174.050 176.600 -0.138 0.000 1.008 77 K CA -1.654 54.579 56.287 -0.090 0.000 0.928 77 K CB 0.402 32.861 32.500 -0.067 0.000 0.983 77 K HN -0.066 nan 8.250 nan 0.000 0.484 78 P HA 0.069 nan 4.420 nan 0.000 0.286 78 P C 0.284 177.515 177.300 -0.115 0.000 1.269 78 P CA 0.113 63.134 63.100 -0.131 0.000 0.787 78 P CB 1.127 32.784 31.700 -0.072 0.000 0.920 79 G N 3.002 111.704 108.800 -0.163 0.000 2.213 79 G HA2 -0.184 3.776 3.960 0.000 0.000 0.226 79 G HA3 -0.184 3.776 3.960 0.000 0.000 0.226 79 G C -0.061 174.853 174.900 0.023 0.000 0.992 79 G CA -0.359 44.749 45.100 0.014 0.000 0.632 79 G HN 0.498 nan 8.290 nan 0.000 0.511 80 I N 1.138 121.583 120.570 -0.208 0.000 2.378 80 I HA 0.637 4.807 4.170 0.000 0.000 0.291 80 I C -0.058 175.870 176.117 -0.316 0.000 0.992 80 I CA -1.164 60.077 61.300 -0.099 0.000 1.154 80 I CB 1.105 39.065 38.000 -0.068 0.000 1.315 80 I HN 0.049 nan 8.210 nan 0.000 0.448 81 Y N 5.616 125.919 120.300 0.005 0.000 2.659 81 Y HA 0.542 5.092 4.550 0.000 0.000 0.333 81 Y C -2.399 173.524 175.900 0.039 0.000 1.064 81 Y CA -2.939 55.167 58.100 0.011 0.000 1.141 81 Y CB 0.455 38.911 38.460 -0.007 0.000 1.316 81 Y HN 0.338 nan 8.280 nan 0.000 0.509 82 P HA 0.162 nan 4.420 nan 0.000 0.271 82 P C -1.026 176.390 177.300 0.192 0.000 1.218 82 P CA -0.181 63.016 63.100 0.162 0.000 0.780 82 P CB 0.460 32.242 31.700 0.137 0.000 0.901 83 A N 3.299 126.236 122.820 0.194 0.000 2.567 83 A HA 0.016 4.336 4.320 0.000 0.000 0.240 83 A C -0.592 177.110 177.584 0.196 0.000 1.053 83 A CA 0.570 52.740 52.037 0.221 0.000 0.755 83 A CB -0.923 18.242 19.000 0.275 0.000 0.978 83 A HN 0.541 nan 8.150 nan 0.000 0.507 84 Y N 3.697 124.015 120.300 0.029 0.000 2.331 84 Y HA 0.481 5.031 4.550 0.000 0.000 0.338 84 Y C 0.511 176.410 175.900 -0.002 0.000 0.992 84 Y CA 0.394 58.476 58.100 -0.030 0.000 1.121 84 Y CB 0.222 38.593 38.460 -0.149 0.000 1.184 84 Y HN 1.020 nan 8.280 nan 0.000 0.469 88 K N 1.622 122.132 120.400 0.184 0.000 2.283 88 K HA -0.068 4.252 4.320 0.000 0.000 0.202 88 K C 0.655 177.326 176.600 0.118 0.000 1.048 88 K CA 1.073 57.455 56.287 0.159 0.000 0.948 88 K CB 0.375 32.938 32.500 0.105 0.000 0.742 88 K HN 0.576 nan 8.250 nan 0.000 0.458 89 E N -0.385 119.866 120.200 0.085 0.000 2.435 89 E HA -0.046 4.304 4.350 0.000 0.000 0.195 89 E C 1.197 177.624 176.600 -0.287 0.000 1.029 89 E CA 0.464 56.810 56.400 -0.089 0.000 0.865 89 E CB 0.239 29.862 29.700 -0.128 0.000 0.833 89 E HN 0.383 nan 8.360 nan 0.000 0.510 90 H N -2.422 116.723 119.070 0.125 0.000 3.255 90 H HA 0.119 4.675 4.556 0.000 0.000 0.256 90 H C -0.210 175.037 175.328 -0.135 0.000 1.049 90 H CA 0.087 56.144 56.048 0.014 0.000 1.202 90 H CB 0.560 30.354 29.762 0.052 0.000 1.497 90 H HN 0.017 nan 8.280 nan 0.000 0.503 91 W N 0.790 122.183 121.300 0.155 0.000 2.736 91 W HA 0.572 5.232 4.660 0.000 0.000 0.355 91 W C -0.285 176.292 176.519 0.097 0.000 1.102 91 W CA -0.458 56.966 57.345 0.132 0.000 1.164 91 W CB 1.366 30.910 29.460 0.138 0.000 1.422 91 W HN -0.263 nan 8.180 nan 0.000 0.572 92 I N 1.189 121.956 120.570 0.328 0.000 2.769 92 I HA 0.327 4.497 4.170 0.000 0.000 0.298 92 I C -0.614 175.644 176.117 0.235 0.000 1.128 92 I CA -0.912 60.516 61.300 0.214 0.000 1.031 92 I CB 2.070 40.143 38.000 0.122 0.000 1.235 92 I HN 0.232 nan 8.210 nan 0.000 0.423 93 T N 4.744 119.413 114.554 0.192 0.000 2.772 93 T HA 0.517 4.867 4.350 0.000 0.000 0.288 93 T C -0.259 174.529 174.700 0.148 0.000 0.994 93 T CA -0.363 61.831 62.100 0.157 0.000 0.951 93 T CB 1.348 70.300 68.868 0.140 0.000 0.933 93 T HN 0.202 nan 8.240 nan 0.000 0.447 94 V N 5.080 125.045 119.914 0.085 0.000 2.427 94 V HA 0.385 4.505 4.120 0.000 0.000 0.286 94 V C 0.146 176.256 176.094 0.025 0.000 1.034 94 V CA -1.032 61.312 62.300 0.073 0.000 0.893 94 V CB 1.693 33.537 31.823 0.035 0.000 0.982 94 V HN 0.661 nan 8.190 nan 0.000 0.452 95 L N 6.528 127.798 121.223 0.078 0.000 2.315 95 L HA 0.424 4.764 4.340 0.000 0.000 0.283 95 L C -0.335 176.522 176.870 -0.022 0.000 1.089 95 L CA 0.193 55.036 54.840 0.005 0.000 0.833 95 L CB 0.715 42.818 42.059 0.073 0.000 1.170 95 L HN 0.557 nan 8.230 nan 0.000 0.442 96 L N 5.724 126.905 121.223 -0.069 0.000 2.418 96 L HA 0.209 4.549 4.340 0.000 0.000 0.265 96 L C 0.849 177.696 176.870 -0.038 0.000 1.143 96 L CA -0.319 54.485 54.840 -0.059 0.000 0.809 96 L CB 0.385 42.392 42.059 -0.087 0.000 1.124 96 L HN 0.766 nan 8.230 nan 0.000 0.456 97 N N -0.014 118.673 118.700 -0.021 0.000 2.776 97 N HA -0.151 4.589 4.740 0.000 0.000 0.249 97 N C -0.195 175.309 175.510 -0.011 0.000 1.111 97 N CA 0.837 53.880 53.050 -0.013 0.000 0.711 97 N CB -1.116 37.362 38.487 -0.015 0.000 1.065 97 N HN 0.892 nan 8.380 nan 0.000 0.556 98 G N -0.413 108.383 108.800 -0.007 0.000 3.108 98 G HA2 0.619 4.579 3.960 0.000 0.000 0.268 98 G HA3 0.619 4.579 3.960 0.000 0.000 0.268 98 G C -1.399 173.503 174.900 0.003 0.000 1.361 98 G CA -0.734 44.371 45.100 0.008 0.000 1.047 98 G HN 0.001 nan 8.290 nan 0.000 0.540 99 P HA 0.038 nan 4.420 nan 0.000 0.230 99 P C 0.523 177.813 177.300 -0.017 0.000 1.158 99 P CA 0.167 63.264 63.100 -0.005 0.000 0.769 99 P CB 0.450 32.148 31.700 -0.003 0.000 0.807 100 L N 1.166 122.379 121.223 -0.017 0.000 2.367 100 L HA 0.303 4.643 4.340 0.000 0.000 0.275 100 L C 0.726 177.565 176.870 -0.051 0.000 1.129 100 L CA 0.228 55.049 54.840 -0.031 0.000 0.839 100 L CB 0.699 42.745 42.059 -0.022 0.000 1.133 100 L HN -0.035 nan 8.230 nan 0.000 0.453 101 G N 3.020 111.782 108.800 -0.063 0.000 2.442 101 G HA2 0.325 4.285 3.960 0.000 0.000 0.249 101 G HA3 0.325 4.285 3.960 0.000 0.000 0.249 101 G C 0.930 175.734 174.900 -0.161 0.000 1.263 101 G CA 0.195 45.241 45.100 -0.090 0.000 0.846 101 G HN 0.979 nan 8.290 nan 0.000 0.555 102 A N 2.220 124.912 122.820 -0.214 0.000 1.948 102 A HA -0.136 4.184 4.320 0.000 0.000 0.220 102 A C 2.234 179.400 177.584 -0.697 0.000 1.177 102 A CA 2.113 53.883 52.037 -0.444 0.000 0.636 102 A CB -0.363 18.417 19.000 -0.367 0.000 0.815 102 A HN 0.689 nan 8.150 nan 0.000 0.449 103 K N -0.611 119.573 120.400 -0.359 0.000 2.002 103 K HA -0.231 4.089 4.320 0.000 0.000 0.209 103 K C 2.112 178.626 176.600 -0.143 0.000 1.048 103 K CA 1.790 57.951 56.287 -0.209 0.000 0.930 103 K CB -0.176 32.283 32.500 -0.067 0.000 0.714 103 K HN 0.406 nan 8.250 nan 0.000 0.438 104 E N 1.027 121.160 120.200 -0.111 0.000 2.118 104 E HA -0.167 4.184 4.350 0.000 0.000 0.195 104 E C 1.772 178.339 176.600 -0.055 0.000 0.992 104 E CA 1.413 57.779 56.400 -0.057 0.000 0.804 104 E CB -0.175 29.496 29.700 -0.048 0.000 0.741 104 E HN 0.419 nan 8.360 nan 0.000 0.458 105 I N -0.393 120.103 120.570 -0.123 0.000 2.252 105 I HA -0.249 3.921 4.170 0.000 0.000 0.245 105 I C 2.089 178.194 176.117 -0.020 0.000 1.102 105 I CA 1.364 62.616 61.300 -0.080 0.000 1.385 105 I CB -0.375 37.551 38.000 -0.123 0.000 1.064 105 I HN 0.271 nan 8.210 nan 0.000 0.414 106 H N 0.097 119.096 119.070 -0.118 0.000 2.387 106 H HA -0.159 4.397 4.556 0.000 0.000 0.299 106 H C 2.565 177.921 175.328 0.047 0.000 1.099 106 H CA 1.487 57.439 56.048 -0.160 0.000 1.315 106 H CB 0.041 29.674 29.762 -0.215 0.000 1.380 106 H HN 0.389 nan 8.280 nan 0.000 0.513 107 S N 0.854 116.651 115.700 0.161 0.000 2.368 107 S HA -0.119 4.351 4.470 0.000 0.000 0.224 107 S C 2.117 176.797 174.600 0.134 0.000 1.029 107 S CA 0.767 59.050 58.200 0.138 0.000 0.988 107 S CB -0.581 62.670 63.200 0.085 0.000 0.838 107 S HN 0.296 nan 8.310 nan 0.000 0.462 108 L N 0.936 122.225 121.223 0.109 0.000 2.083 108 L HA -0.049 4.291 4.340 0.000 0.000 0.209 108 L C 2.577 179.542 176.870 0.159 0.000 1.083 108 L CA 0.903 55.806 54.840 0.105 0.000 0.752 108 L CB -0.624 41.482 42.059 0.078 0.000 0.899 108 L HN 0.298 nan 8.230 nan 0.000 0.433 109 I N -0.067 120.631 120.570 0.212 0.000 2.286 109 I HA -0.264 3.906 4.170 0.000 0.000 0.248 109 I C 2.557 178.834 176.117 0.266 0.000 1.115 109 I CA 1.395 62.869 61.300 0.291 0.000 1.392 109 I CB -0.949 37.281 38.000 0.383 0.000 1.065 109 I HN 0.326 nan 8.210 nan 0.000 0.418 110 E N 1.664 122.033 120.200 0.283 0.000 2.047 110 E HA -0.210 4.140 4.350 0.000 0.000 0.191 110 E C 1.682 178.414 176.600 0.219 0.000 0.987 110 E CA 1.619 58.190 56.400 0.285 0.000 0.799 110 E CB -0.129 29.725 29.700 0.256 0.000 0.752 110 E HN 0.345 nan 8.360 nan 0.000 0.449 111 D N -0.620 119.875 120.400 0.157 0.000 2.104 111 D HA -0.154 4.486 4.640 0.000 0.000 0.194 111 D C 1.916 178.267 176.300 0.085 0.000 0.994 111 D CA 1.557 55.619 54.000 0.103 0.000 0.830 111 D CB -0.575 40.265 40.800 0.068 0.000 0.959 111 D HN 0.145 nan 8.370 nan 0.000 0.452 112 S N -1.202 114.563 115.700 0.107 0.000 2.383 112 S HA -0.151 4.319 4.470 0.000 0.000 0.227 112 S C 1.765 176.455 174.600 0.150 0.000 1.026 112 S CA 0.530 58.785 58.200 0.091 0.000 0.981 112 S CB -0.417 62.881 63.200 0.163 0.000 0.818 112 S HN 0.235 nan 8.310 nan 0.000 0.472 113 F N 2.303 122.208 119.950 -0.075 0.000 2.075 113 F HA -0.042 4.485 4.527 0.000 0.000 0.297 113 F C 2.556 178.340 175.800 -0.027 0.000 1.113 113 F CA 1.737 59.549 58.000 -0.314 0.000 1.218 113 F CB -0.516 38.090 39.000 -0.656 0.000 0.984 113 F HN 0.189 nan 8.300 nan 0.000 0.472 114 Q N -0.174 119.669 119.800 0.071 0.000 2.224 114 Q HA -0.110 4.230 4.340 0.000 0.000 0.203 114 Q C 2.274 178.236 176.000 -0.063 0.000 0.970 114 Q CA 0.667 56.466 55.803 -0.006 0.000 0.865 114 Q CB -0.734 28.051 28.738 0.077 0.000 0.922 114 Q HN 0.356 nan 8.270 nan 0.000 0.445 115 L N 1.098 122.301 121.223 -0.033 0.000 2.465 115 L HA -0.042 4.298 4.340 0.000 0.000 0.224 115 L C 1.155 177.985 176.870 -0.066 0.000 1.145 115 L CA 1.683 56.494 54.840 -0.048 0.000 0.834 115 L CB -0.611 41.414 42.059 -0.055 0.000 0.944 115 L HN 0.280 nan 8.230 nan 0.000 0.451 116 T N -4.152 110.358 114.554 -0.073 0.000 3.145 116 T HA 0.181 4.531 4.350 0.000 0.000 0.281 116 T C 1.061 175.523 174.700 -0.396 0.000 1.003 116 T CA -0.564 61.495 62.100 -0.070 0.000 0.901 116 T CB 0.701 69.682 68.868 0.189 0.000 1.112 116 T HN -0.077 nan 8.240 nan 0.000 0.535 117 R N 0.000 120.208 120.500 -0.487 0.000 2.786 117 R HA 0.000 4.340 4.340 0.000 0.000 0.208 117 R CA 0.000 55.695 56.100 -0.674 0.000 0.921 117 R CB 0.000 30.075 30.300 -0.375 0.000 0.687 117 R HN 0.000 nan 8.270 nan 0.000 0.535