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 3i8g_1_I DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE A 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.323 55.300 0.038 0.000 0.988 1 M CB 0.000 32.633 32.600 0.055 0.000 1.302 2 R N -0.219 120.263 120.500 -0.030 0.000 2.922 2 R HA 0.776 5.116 4.340 0.000 0.000 0.256 2 R C -1.169 174.933 176.300 -0.330 0.000 1.138 2 R CA -1.153 54.820 56.100 -0.210 0.000 0.995 2 R CB 2.043 32.133 30.300 -0.350 0.000 1.226 2 R HN 0.512 nan 8.270 nan 0.000 0.481 3 R N 0.906 121.148 120.500 -0.430 0.000 2.338 3 R HA 0.402 4.742 4.340 0.000 0.000 0.317 3 R C -1.147 174.863 176.300 -0.483 0.000 0.968 3 R CA -0.410 55.499 56.100 -0.318 0.000 0.849 3 R CB 1.006 31.225 30.300 -0.135 0.000 1.128 3 R HN 0.457 nan 8.270 nan 0.000 0.448 4 Y N 0.113 120.402 120.300 -0.018 0.000 2.602 4 Y HA 0.291 4.841 4.550 0.000 0.000 0.342 4 Y C 0.073 175.932 175.900 -0.069 0.000 1.029 4 Y CA -1.065 57.019 58.100 -0.026 0.000 1.080 4 Y CB 1.968 40.401 38.460 -0.045 0.000 1.284 4 Y HN 0.398 nan 8.280 nan 0.000 0.485 5 E N 1.347 121.630 120.200 0.138 0.000 2.489 5 E HA 0.328 4.678 4.350 0.000 0.000 0.232 5 E C -1.405 175.151 176.600 -0.074 0.000 0.990 5 E CA -0.423 55.959 56.400 -0.030 0.000 0.768 5 E CB 1.217 31.091 29.700 0.291 0.000 1.270 5 E HN 0.287 nan 8.360 nan 0.000 0.423 6 V N 3.520 123.325 119.914 -0.182 0.000 2.421 6 V HA 0.019 4.139 4.120 0.000 0.000 0.271 6 V C 0.434 176.512 176.094 -0.026 0.000 1.031 6 V CA -0.060 62.169 62.300 -0.118 0.000 1.032 6 V CB -0.265 31.439 31.823 -0.198 0.000 1.009 6 V HN 0.534 nan 8.190 nan 0.000 0.477 7 N N 4.991 123.736 118.700 0.074 0.000 2.430 7 N HA 0.665 5.405 4.740 0.000 0.000 0.292 7 N C -1.030 174.548 175.510 0.112 0.000 1.051 7 N CA -0.539 52.624 53.050 0.188 0.000 0.917 7 N CB 2.446 41.083 38.487 0.250 0.000 1.164 7 N HN 0.411 nan 8.380 nan 0.000 0.484 8 I N 1.709 122.358 120.570 0.132 0.000 2.534 8 I HA 0.180 4.350 4.170 0.000 0.000 0.286 8 I C -0.488 175.602 176.117 -0.046 0.000 1.094 8 I CA -0.571 60.753 61.300 0.041 0.000 1.055 8 I CB 1.956 39.994 38.000 0.063 0.000 1.225 8 I HN 0.119 nan 8.210 nan 0.000 0.435 9 V N 6.685 126.494 119.914 -0.176 0.000 2.427 9 V HA 0.560 4.680 4.120 0.000 0.000 0.286 9 V C -0.033 175.959 176.094 -0.170 0.000 1.034 9 V CA -0.465 61.601 62.300 -0.390 0.000 0.893 9 V CB 1.435 32.905 31.823 -0.589 0.000 0.982 9 V HN 0.417 nan 8.190 nan 0.000 0.452 10 L N 2.849 124.022 121.223 -0.083 0.000 2.260 10 L HA 0.548 4.888 4.340 0.000 0.000 0.265 10 L C 0.374 177.243 176.870 -0.001 0.000 1.015 10 L CA -0.760 54.080 54.840 0.000 0.000 0.826 10 L CB 0.775 42.884 42.059 0.084 0.000 1.373 10 L HN 0.534 nan 8.230 nan 0.000 0.450 11 N N 2.239 120.935 118.700 -0.006 0.000 2.434 11 N HA 0.040 4.780 4.740 0.000 0.000 0.268 11 N C -1.871 173.635 175.510 -0.006 0.000 1.256 11 N CA -1.139 51.904 53.050 -0.012 0.000 0.914 11 N CB 0.919 39.393 38.487 -0.021 0.000 1.088 11 N HN 0.329 nan 8.380 nan 0.000 0.478 12 P HA -0.129 nan 4.420 nan 0.000 0.208 12 P C -0.196 177.092 177.300 -0.021 0.000 1.200 12 P CA 1.063 64.187 63.100 0.040 0.000 0.924 12 P CB 0.036 31.778 31.700 0.069 0.000 0.774 13 N N 1.322 120.017 118.700 -0.009 0.000 2.991 13 N HA 0.045 4.785 4.740 0.000 0.000 0.324 13 N C 0.037 175.524 175.510 -0.038 0.000 1.208 13 N CA 0.520 53.558 53.050 -0.020 0.000 1.190 13 N CB -0.832 37.651 38.487 -0.006 0.000 1.443 13 N HN 0.295 nan 8.380 nan 0.000 0.542 14 L N 0.814 121.996 121.223 -0.068 0.000 2.436 14 L HA 0.252 4.592 4.340 0.000 0.000 0.268 14 L C -0.097 176.711 176.870 -0.104 0.000 0.974 14 L CA -0.942 53.852 54.840 -0.078 0.000 0.826 14 L CB 1.698 43.705 42.059 -0.087 0.000 1.291 14 L HN 0.138 nan 8.230 nan 0.000 0.406 15 D N 2.866 123.220 120.400 -0.077 0.000 2.174 15 D HA -0.093 4.547 4.640 0.000 0.000 0.245 15 D C 0.436 176.674 176.300 -0.103 0.000 1.301 15 D CA 0.233 54.187 54.000 -0.076 0.000 0.959 15 D CB 0.624 41.395 40.800 -0.048 0.000 1.231 15 D HN 0.456 nan 8.370 nan 0.000 0.535 16 Q N -1.114 118.640 119.800 -0.077 0.000 2.165 16 Q HA 0.047 4.387 4.340 0.000 0.000 0.197 16 Q C 2.305 178.275 176.000 -0.050 0.000 0.952 16 Q CA 0.893 56.651 55.803 -0.075 0.000 0.848 16 Q CB -0.248 28.462 28.738 -0.046 0.000 0.931 16 Q HN 0.518 nan 8.270 nan 0.000 0.470 17 S N 0.964 116.644 115.700 -0.034 0.000 2.436 17 S HA -0.055 4.415 4.470 0.000 0.000 0.228 17 S C 1.836 176.424 174.600 -0.021 0.000 1.014 17 S CA 0.626 58.814 58.200 -0.020 0.000 0.950 17 S CB 0.112 63.304 63.200 -0.013 0.000 0.784 17 S HN 0.349 nan 8.310 nan 0.000 0.504 18 Q N 0.736 120.517 119.800 -0.031 0.000 2.020 18 Q HA 0.062 4.402 4.340 0.000 0.000 0.198 18 Q C 2.182 178.163 176.000 -0.033 0.000 0.974 18 Q CA 0.900 56.685 55.803 -0.029 0.000 0.829 18 Q CB -0.362 28.355 28.738 -0.035 0.000 0.894 18 Q HN 0.424 nan 8.270 nan 0.000 0.433 19 L N 0.428 121.614 121.223 -0.062 0.000 2.450 19 L HA -0.195 4.145 4.340 0.000 0.000 0.225 19 L C 1.936 178.794 176.870 -0.020 0.000 1.145 19 L CA 0.838 55.629 54.840 -0.080 0.000 0.801 19 L CB -0.146 41.791 42.059 -0.202 0.000 0.924 19 L HN 0.178 nan 8.230 nan 0.000 0.447 20 A N -0.587 122.227 122.820 -0.009 0.000 1.861 20 A HA -0.044 4.276 4.320 0.000 0.000 0.212 20 A C 2.001 179.600 177.584 0.025 0.000 1.199 20 A CA 0.668 52.717 52.037 0.019 0.000 0.613 20 A CB -0.538 18.470 19.000 0.013 0.000 0.846 20 A HN 0.301 nan 8.150 nan 0.000 0.446 21 L N 0.386 121.616 121.223 0.012 0.000 2.043 21 L HA -0.186 4.154 4.340 0.000 0.000 0.212 21 L C 2.453 179.333 176.870 0.017 0.000 1.075 21 L CA 1.805 56.652 54.840 0.012 0.000 0.752 21 L CB -1.339 40.722 42.059 0.004 0.000 0.891 21 L HN 0.453 nan 8.230 nan 0.000 0.432 22 E N 0.058 120.267 120.200 0.016 0.000 2.204 22 E HA -0.195 4.155 4.350 0.000 0.000 0.195 22 E C 2.096 178.721 176.600 0.042 0.000 0.990 22 E CA 0.848 57.261 56.400 0.021 0.000 0.821 22 E CB 0.004 29.715 29.700 0.018 0.000 0.750 22 E HN 0.526 nan 8.360 nan 0.000 0.477 23 K N 0.526 120.963 120.400 0.063 0.000 2.228 23 K HA -0.100 4.220 4.320 0.000 0.000 0.202 23 K C 2.131 178.773 176.600 0.070 0.000 1.051 23 K CA 0.809 57.155 56.287 0.097 0.000 0.960 23 K CB 0.060 32.636 32.500 0.126 0.000 0.743 23 K HN 0.108 nan 8.250 nan 0.000 0.458 24 E N 1.303 121.531 120.200 0.047 0.000 2.047 24 E HA -0.187 4.163 4.350 0.000 0.000 0.191 24 E C 1.872 178.484 176.600 0.020 0.000 0.987 24 E CA 0.960 57.380 56.400 0.034 0.000 0.799 24 E CB 0.130 29.845 29.700 0.026 0.000 0.752 24 E HN 0.027 nan 8.360 nan 0.000 0.449 25 I N 1.670 122.248 120.570 0.013 0.000 2.099 25 I HA -0.302 3.868 4.170 0.000 0.000 0.239 25 I C 2.598 178.707 176.117 -0.014 0.000 1.066 25 I CA 1.387 62.688 61.300 0.002 0.000 1.324 25 I CB -1.188 36.812 38.000 -0.001 0.000 1.037 25 I HN 0.324 nan 8.210 nan 0.000 0.401 26 I N 0.341 120.897 120.570 -0.024 0.000 2.381 26 I HA -0.356 3.814 4.170 0.000 0.000 0.255 26 I C 2.598 178.650 176.117 -0.109 0.000 1.140 26 I CA 1.324 62.576 61.300 -0.080 0.000 1.404 26 I CB -0.334 37.625 38.000 -0.067 0.000 1.075 26 I HN 0.460 nan 8.210 nan 0.000 0.433 27 Q N 0.065 119.842 119.800 -0.039 0.000 2.013 27 Q HA -0.131 4.209 4.340 0.000 0.000 0.195 27 Q C 2.344 178.335 176.000 -0.015 0.000 0.974 27 Q CA 0.781 56.568 55.803 -0.026 0.000 0.826 27 Q CB -0.177 28.578 28.738 0.028 0.000 0.895 27 Q HN 0.247 nan 8.270 nan 0.000 0.448 28 R N 1.159 121.661 120.500 0.004 0.000 2.134 28 R HA -0.228 4.112 4.340 0.000 0.000 0.248 28 R C 2.136 178.457 176.300 0.036 0.000 1.143 28 R CA 1.846 57.956 56.100 0.017 0.000 0.957 28 R CB -1.007 29.303 30.300 0.018 0.000 0.867 28 R HN 0.372 nan 8.270 nan 0.000 0.441 29 A N 0.579 123.421 122.820 0.037 0.000 1.841 29 A HA -0.192 4.128 4.320 0.000 0.000 0.216 29 A C 2.157 179.817 177.584 0.127 0.000 1.199 29 A CA 1.847 53.947 52.037 0.106 0.000 0.621 29 A CB -0.939 18.056 19.000 -0.007 0.000 0.835 29 A HN 0.287 nan 8.150 nan 0.000 0.445 30 L N -0.957 120.257 121.223 -0.015 0.000 2.064 30 L HA -0.321 4.019 4.340 0.000 0.000 0.216 30 L C 2.670 179.565 176.870 0.042 0.000 1.077 30 L CA 2.242 57.062 54.840 -0.033 0.000 0.766 30 L CB -0.789 41.197 42.059 -0.121 0.000 0.890 30 L HN 0.581 nan 8.230 nan 0.000 0.435 31 E N 0.401 120.623 120.200 0.037 0.000 2.046 31 E HA -0.160 4.190 4.350 0.000 0.000 0.190 31 E C 1.788 178.408 176.600 0.034 0.000 0.982 31 E CA 0.883 57.302 56.400 0.031 0.000 0.800 31 E CB 0.010 29.721 29.700 0.018 0.000 0.756 31 E HN 0.553 nan 8.360 nan 0.000 0.449 32 N N -0.761 117.967 118.700 0.046 0.000 2.585 32 N HA -0.143 4.597 4.740 0.000 0.000 0.188 32 N C 0.086 175.490 175.510 -0.177 0.000 1.102 32 N CA 0.386 53.409 53.050 -0.044 0.000 0.920 32 N CB 0.138 38.603 38.487 -0.038 0.000 0.963 32 N HN 0.174 nan 8.380 nan 0.000 0.447 33 Y N -0.477 119.798 120.300 -0.041 0.000 2.716 33 Y HA 0.272 4.822 4.550 0.000 0.000 0.260 33 Y C 1.081 176.961 175.900 -0.032 0.000 1.141 33 Y CA -0.572 57.503 58.100 -0.042 0.000 1.168 33 Y CB 0.722 39.146 38.460 -0.061 0.000 1.189 33 Y HN -0.066 nan 8.280 nan 0.000 0.549 34 G N 1.163 109.998 108.800 0.058 0.000 2.323 34 G HA2 -0.109 3.851 3.960 0.000 0.000 0.292 34 G HA3 -0.109 3.851 3.960 0.000 0.000 0.292 34 G C -0.008 174.925 174.900 0.055 0.000 1.040 34 G CA 0.355 45.480 45.100 0.041 0.000 0.942 34 G HN 0.653 nan 8.290 nan 0.000 0.506 35 A N 0.255 123.107 122.820 0.053 0.000 2.318 35 A HA 0.829 5.149 4.320 0.000 0.000 0.317 35 A C 0.403 178.002 177.584 0.025 0.000 1.159 35 A CA -0.325 51.736 52.037 0.040 0.000 0.799 35 A CB 0.900 19.911 19.000 0.018 0.000 1.194 35 A HN 0.990 nan 8.150 nan 0.000 0.479 36 R N 3.313 123.830 120.500 0.029 0.000 2.255 36 R HA 0.522 4.862 4.340 0.000 0.000 0.326 36 R C -1.318 174.999 176.300 0.029 0.000 0.986 36 R CA -0.267 55.849 56.100 0.027 0.000 0.847 36 R CB 0.780 31.096 30.300 0.027 0.000 1.111 36 R HN 0.393 nan 8.270 nan 0.000 0.452 37 V N 3.984 123.921 119.914 0.037 0.000 2.811 37 V HA 0.086 4.206 4.120 0.000 0.000 0.302 37 V C 0.985 177.109 176.094 0.050 0.000 1.063 37 V CA 0.084 62.418 62.300 0.056 0.000 1.088 37 V CB 1.181 33.072 31.823 0.113 0.000 0.982 37 V HN 0.969 nan 8.190 nan 0.000 0.485 38 E N 2.438 122.663 120.200 0.042 0.000 3.980 38 E HA 0.357 4.707 4.350 0.000 0.000 0.275 38 E C -0.193 176.442 176.600 0.058 0.000 0.939 38 E CA -0.799 55.627 56.400 0.044 0.000 1.170 38 E CB 0.635 30.358 29.700 0.038 0.000 2.606 38 E HN 0.598 nan 8.360 nan 0.000 0.510 39 K N 1.515 121.967 120.400 0.087 0.000 2.382 39 K HA 0.167 4.487 4.320 0.000 0.000 0.286 39 K C -0.874 175.828 176.600 0.170 0.000 1.062 39 K CA -0.092 56.305 56.287 0.183 0.000 1.000 39 K CB 1.152 33.861 32.500 0.348 0.000 0.954 39 K HN 0.098 nan 8.250 nan 0.000 0.470 40 V N 3.794 123.772 119.914 0.106 0.000 2.448 40 V HA 0.266 4.386 4.120 0.000 0.000 0.295 40 V C -0.883 175.242 176.094 0.051 0.000 1.025 40 V CA -0.446 61.829 62.300 -0.042 0.000 0.859 40 V CB 1.382 33.077 31.823 -0.213 0.000 0.988 40 V HN 0.735 nan 8.190 nan 0.000 0.431 41 E N 4.192 124.486 120.200 0.156 0.000 2.277 41 E HA 0.502 4.852 4.350 0.000 0.000 0.266 41 E C -1.083 175.502 176.600 -0.026 0.000 0.901 41 E CA -0.593 55.857 56.400 0.084 0.000 0.782 41 E CB 2.621 32.379 29.700 0.096 0.000 1.228 41 E HN 0.776 nan 8.360 nan 0.000 0.424 42 E N 2.630 122.793 120.200 -0.062 0.000 3.666 42 E HA 0.116 4.466 4.350 0.000 0.000 0.230 42 E C -0.197 176.316 176.600 -0.145 0.000 1.235 42 E CA -0.039 56.294 56.400 -0.113 0.000 1.096 42 E CB 0.146 29.791 29.700 -0.091 0.000 1.287 42 E HN 0.397 nan 8.360 nan 0.000 0.406 43 L N 1.672 122.818 121.223 -0.128 0.000 2.661 43 L HA 0.004 4.344 4.340 0.000 0.000 0.236 43 L C 1.360 178.122 176.870 -0.180 0.000 1.176 43 L CA 1.580 56.333 54.840 -0.145 0.000 0.836 43 L CB -1.158 40.794 42.059 -0.178 0.000 0.960 43 L HN 0.631 nan 8.230 nan 0.000 0.455 44 G N -0.586 107.990 108.800 -0.373 0.000 2.625 44 G HA2 -0.363 3.597 3.960 0.000 0.000 0.311 44 G HA3 -0.363 3.597 3.960 0.000 0.000 0.311 44 G C 0.125 174.905 174.900 -0.201 0.000 1.324 44 G CA -0.087 44.580 45.100 -0.722 0.000 0.918 44 G HN 0.265 nan 8.290 nan 0.000 0.556 45 L N -0.137 121.214 121.223 0.214 0.000 2.714 45 L HA 0.170 4.510 4.340 0.000 0.000 0.301 45 L C 1.127 178.097 176.870 0.167 0.000 1.248 45 L CA 1.004 56.039 54.840 0.324 0.000 0.885 45 L CB 0.034 42.284 42.059 0.319 0.000 1.143 45 L HN 0.780 nan 8.230 nan 0.000 0.500 46 R N 3.296 123.914 120.500 0.197 0.000 2.716 46 R HA 0.391 4.731 4.340 0.000 0.000 0.271 46 R C -1.372 174.993 176.300 0.108 0.000 1.028 46 R CA -1.116 55.034 56.100 0.084 0.000 0.883 46 R CB 1.501 31.754 30.300 -0.078 0.000 1.250 46 R HN 0.513 nan 8.270 nan 0.000 0.465 47 R N 2.256 122.777 120.500 0.034 0.000 2.207 47 R HA 0.340 4.680 4.340 0.000 0.000 0.334 47 R C -0.386 175.917 176.300 0.004 0.000 1.013 47 R CA -0.371 55.745 56.100 0.027 0.000 0.858 47 R CB 0.450 30.755 30.300 0.008 0.000 1.094 47 R HN 0.468 nan 8.270 nan 0.000 0.457 48 L N 3.167 124.391 121.223 0.003 0.000 2.474 48 L HA 0.177 4.517 4.340 0.000 0.000 0.259 48 L C 1.527 178.324 176.870 -0.122 0.000 1.232 48 L CA -0.001 54.789 54.840 -0.083 0.000 0.821 48 L CB 0.487 42.442 42.059 -0.173 0.000 1.108 48 L HN 0.794 nan 8.230 nan 0.000 0.495 49 A N 0.503 123.201 122.820 -0.203 0.000 2.021 49 A HA 0.056 4.376 4.320 0.000 0.000 0.216 49 A C 0.235 177.842 177.584 0.039 0.000 1.163 49 A CA 0.869 52.877 52.037 -0.048 0.000 0.676 49 A CB -0.229 18.809 19.000 0.064 0.000 0.818 49 A HN 0.685 nan 8.150 nan 0.000 0.453 50 Y N -3.181 117.145 120.300 0.044 0.000 2.562 50 Y HA 0.650 5.200 4.550 0.000 0.000 0.345 50 Y C -3.116 172.808 175.900 0.039 0.000 1.045 50 Y CA -3.701 54.421 58.100 0.036 0.000 1.028 50 Y CB 0.490 38.968 38.460 0.030 0.000 1.297 50 Y HN -0.137 nan 8.280 nan 0.000 0.463 51 P HA 0.057 nan 4.420 nan 0.000 0.263 51 P C -0.565 176.820 177.300 0.141 0.000 1.195 51 P CA 0.511 63.669 63.100 0.097 0.000 0.762 51 P CB 0.906 32.663 31.700 0.095 0.000 0.799 52 I N 2.995 123.592 120.570 0.044 0.000 2.330 52 I HA 0.232 4.402 4.170 0.000 0.000 0.289 52 I C 1.035 177.178 176.117 0.043 0.000 1.001 52 I CA -0.406 60.932 61.300 0.065 0.000 1.193 52 I CB 0.507 38.498 38.000 -0.015 0.000 1.345 52 I HN 0.619 nan 8.210 nan 0.000 0.461 53 A N 6.090 128.943 122.820 0.056 0.000 2.930 53 A HA -0.267 4.053 4.320 0.000 0.000 0.273 53 A C 1.300 178.901 177.584 0.029 0.000 1.435 53 A CA 1.379 53.436 52.037 0.033 0.000 0.780 53 A CB -1.644 17.364 19.000 0.015 0.000 1.034 53 A HN 0.881 nan 8.150 nan 0.000 0.562 54 K N -1.750 118.674 120.400 0.040 0.000 3.578 54 K HA -0.172 4.148 4.320 0.000 0.000 0.270 54 K C -0.308 176.310 176.600 0.030 0.000 1.003 54 K CA 2.161 58.468 56.287 0.034 0.000 1.128 54 K CB -1.621 30.893 32.500 0.023 0.000 1.341 54 K HN 0.902 nan 8.250 nan 0.000 0.499 55 D N -0.380 120.035 120.400 0.025 0.000 2.175 55 D HA 0.221 4.861 4.640 0.000 0.000 0.248 55 D C -1.693 174.618 176.300 0.018 0.000 1.047 55 D CA -1.536 52.476 54.000 0.019 0.000 0.883 55 D CB 1.436 42.244 40.800 0.013 0.000 1.180 55 D HN 0.015 nan 8.370 nan 0.000 0.438 56 P HA -0.066 nan 4.420 nan 0.000 0.233 56 P C 0.042 177.348 177.300 0.010 0.000 1.167 56 P CA 0.850 63.958 63.100 0.013 0.000 0.770 56 P CB 0.640 32.352 31.700 0.020 0.000 0.837 57 Q N -1.017 118.798 119.800 0.025 0.000 2.633 57 Q HA 0.758 5.098 4.340 0.000 0.000 0.292 57 Q C -0.668 175.368 176.000 0.060 0.000 1.089 57 Q CA -1.177 54.661 55.803 0.058 0.000 0.811 57 Q CB 1.806 30.589 28.738 0.075 0.000 1.472 57 Q HN -0.093 nan 8.270 nan 0.000 0.464 58 G N -0.263 108.611 108.800 0.124 0.000 2.733 58 G HA2 0.338 4.298 3.960 0.000 0.000 0.297 58 G HA3 0.338 4.298 3.960 0.000 0.000 0.297 58 G C -2.418 172.567 174.900 0.141 0.000 1.452 58 G CA -0.600 44.520 45.100 0.034 0.000 0.940 58 G HN 0.424 nan 8.290 nan 0.000 0.547 59 Y N 1.394 121.657 120.300 -0.062 0.000 2.365 59 Y HA 0.657 5.207 4.550 0.000 0.000 0.340 59 Y C -0.660 175.217 175.900 -0.039 0.000 1.016 59 Y CA -0.886 57.240 58.100 0.043 0.000 1.196 59 Y CB 0.538 39.010 38.460 0.020 0.000 1.167 59 Y HN 0.316 nan 8.280 nan 0.000 0.509 60 F N 5.848 125.645 119.950 -0.256 0.000 2.421 60 F HA 0.537 5.064 4.527 0.000 0.000 0.337 60 F C -1.050 174.637 175.800 -0.188 0.000 1.105 60 F CA -0.850 57.063 58.000 -0.145 0.000 1.049 60 F CB 1.111 40.055 39.000 -0.093 0.000 1.139 60 F HN 0.182 nan 8.300 nan 0.000 0.479 61 L N 2.998 124.315 121.223 0.157 0.000 2.409 61 L HA 0.408 4.748 4.340 0.000 0.000 0.272 61 L C -1.434 175.606 176.870 0.285 0.000 0.980 61 L CA -0.705 54.221 54.840 0.144 0.000 0.826 61 L CB 1.656 43.866 42.059 0.250 0.000 1.268 61 L HN 0.711 nan 8.230 nan 0.000 0.407 62 W N 4.562 125.823 121.300 -0.065 0.000 2.785 62 W HA 0.686 5.346 4.660 0.000 0.000 0.333 62 W C -1.678 174.773 176.519 -0.113 0.000 1.062 62 W CA -0.644 56.727 57.345 0.043 0.000 1.233 62 W CB 1.247 30.718 29.460 0.018 0.000 1.413 62 W HN 0.375 nan 8.180 nan 0.000 0.489 63 Y N 2.946 122.705 120.300 -0.901 0.000 2.576 63 Y HA 0.333 4.883 4.550 0.000 0.000 0.346 63 Y C -0.301 174.759 175.900 -1.399 0.000 1.018 63 Y CA -1.288 56.288 58.100 -0.872 0.000 1.050 63 Y CB 2.487 40.711 38.460 -0.392 0.000 1.280 63 Y HN 0.399 nan 8.280 nan 0.000 0.474 64 Q N 2.984 122.340 119.800 -0.740 0.000 2.523 64 Q HA 0.564 4.904 4.340 0.000 0.000 0.251 64 Q C -1.801 174.114 176.000 -0.142 0.000 1.033 64 Q CA -0.642 54.889 55.803 -0.454 0.000 0.746 64 Q CB 1.078 29.709 28.738 -0.178 0.000 1.189 64 Q HN 0.636 nan 8.270 nan 0.000 0.508 65 V N 0.037 119.901 119.914 -0.082 0.000 2.994 65 V HA 0.675 4.795 4.120 0.000 0.000 0.318 65 V C -0.711 175.416 176.094 0.055 0.000 1.085 65 V CA -0.919 61.379 62.300 -0.002 0.000 0.998 65 V CB 1.916 33.731 31.823 -0.013 0.000 1.063 65 V HN 0.745 nan 8.190 nan 0.000 0.447 66 E N 3.322 123.555 120.200 0.056 0.000 2.191 66 E HA 0.727 5.077 4.350 0.000 0.000 0.263 66 E C -0.860 175.802 176.600 0.104 0.000 0.881 66 E CA -0.782 55.657 56.400 0.065 0.000 0.757 66 E CB 1.648 31.360 29.700 0.020 0.000 1.147 66 E HN 0.947 nan 8.360 nan 0.000 0.414 67 M N 2.570 122.282 119.600 0.188 0.000 2.569 67 M HA 0.586 5.066 4.480 0.000 0.000 0.279 67 M C -2.811 173.608 176.300 0.198 0.000 1.253 67 M CA -2.296 53.098 55.300 0.156 0.000 0.867 67 M CB 2.518 35.186 32.600 0.112 0.000 1.727 67 M HN 0.080 nan 8.290 nan 0.000 0.467 68 P HA -0.013 nan 4.420 nan 0.000 0.261 68 P C 0.327 177.706 177.300 0.132 0.000 1.203 68 P CA 0.380 63.548 63.100 0.114 0.000 0.767 68 P CB 0.351 32.094 31.700 0.071 0.000 0.785 69 E N 5.145 125.455 120.200 0.183 0.000 2.136 69 E HA -0.299 4.051 4.350 0.000 0.000 0.208 69 E C 0.953 177.595 176.600 0.069 0.000 1.035 69 E CA 2.128 58.643 56.400 0.191 0.000 0.838 69 E CB -1.370 28.448 29.700 0.196 0.000 0.748 69 E HN 0.550 nan 8.360 nan 0.000 0.459 70 D N 1.092 121.527 120.400 0.059 0.000 2.228 70 D HA -0.224 4.416 4.640 0.000 0.000 0.203 70 D C 1.689 178.005 176.300 0.027 0.000 0.988 70 D CA 1.134 55.156 54.000 0.036 0.000 0.864 70 D CB -0.529 40.292 40.800 0.035 0.000 0.928 70 D HN 0.299 nan 8.370 nan 0.000 0.469 71 R N -0.075 120.447 120.500 0.037 0.000 2.362 71 R HA 0.161 4.501 4.340 0.000 0.000 0.227 71 R C 2.070 178.340 176.300 -0.050 0.000 0.905 71 R CA -0.092 56.047 56.100 0.065 0.000 1.067 71 R CB 0.554 30.965 30.300 0.184 0.000 1.078 71 R HN 0.057 nan 8.270 nan 0.000 0.516 72 V N 1.097 120.914 119.914 -0.163 0.000 2.626 72 V HA -0.205 3.915 4.120 0.000 0.000 0.252 72 V C 1.495 177.420 176.094 -0.281 0.000 1.067 72 V CA 1.777 63.865 62.300 -0.353 0.000 1.081 72 V CB -0.224 31.181 31.823 -0.696 0.000 0.686 72 V HN 0.355 nan 8.190 nan 0.000 0.468 73 N N 0.070 118.664 118.700 -0.176 0.000 2.207 73 N HA -0.103 4.637 4.740 0.000 0.000 0.182 73 N C 1.536 176.969 175.510 -0.129 0.000 1.020 73 N CA 1.644 54.614 53.050 -0.133 0.000 0.858 73 N CB -0.256 38.186 38.487 -0.075 0.000 0.991 73 N HN 0.599 nan 8.380 nan 0.000 0.427 74 D N 1.368 121.715 120.400 -0.088 0.000 2.123 74 D HA -0.164 4.476 4.640 0.000 0.000 0.196 74 D C 2.079 178.221 176.300 -0.265 0.000 0.992 74 D CA 0.637 54.614 54.000 -0.039 0.000 0.833 74 D CB 0.022 40.931 40.800 0.181 0.000 0.954 74 D HN 0.229 nan 8.370 nan 0.000 0.455 75 L N 0.959 121.835 121.223 -0.579 0.000 2.044 75 L HA -0.083 4.257 4.340 0.000 0.000 0.205 75 L C 2.460 179.054 176.870 -0.460 0.000 1.075 75 L CA 1.489 55.775 54.840 -0.923 0.000 0.747 75 L CB -0.293 41.210 42.059 -0.927 0.000 0.903 75 L HN -0.086 nan 8.230 nan 0.000 0.435 76 A N -0.019 122.605 122.820 -0.327 0.000 2.042 76 A HA -0.304 4.016 4.320 0.000 0.000 0.222 76 A C 2.458 179.942 177.584 -0.167 0.000 1.167 76 A CA 2.157 54.063 52.037 -0.219 0.000 0.649 76 A CB -0.757 18.137 19.000 -0.177 0.000 0.809 76 A HN 0.585 nan 8.150 nan 0.000 0.457 77 R N -0.791 119.611 120.500 -0.162 0.000 2.055 77 R HA -0.050 4.290 4.340 0.000 0.000 0.226 77 R C 1.951 178.189 176.300 -0.103 0.000 1.135 77 R CA 1.074 57.112 56.100 -0.104 0.000 0.959 77 R CB -0.301 29.956 30.300 -0.072 0.000 0.854 77 R HN 0.559 nan 8.270 nan 0.000 0.431 78 E N 0.684 120.802 120.200 -0.137 0.000 2.273 78 E HA -0.190 4.160 4.350 0.000 0.000 0.198 78 E C 1.816 178.351 176.600 -0.107 0.000 1.002 78 E CA 0.861 57.200 56.400 -0.101 0.000 0.828 78 E CB 0.037 29.667 29.700 -0.118 0.000 0.747 78 E HN 0.415 nan 8.360 nan 0.000 0.491 79 L N -0.002 121.135 121.223 -0.144 0.000 2.418 79 L HA -0.031 4.309 4.340 0.000 0.000 0.218 79 L C 2.101 178.924 176.870 -0.079 0.000 1.125 79 L CA 0.460 55.228 54.840 -0.121 0.000 0.835 79 L CB -0.061 41.907 42.059 -0.153 0.000 0.953 79 L HN 0.032 nan 8.230 nan 0.000 0.454 80 R N -0.340 120.120 120.500 -0.067 0.000 2.290 80 R HA 0.136 4.476 4.340 0.000 0.000 0.197 80 R C 2.010 178.290 176.300 -0.034 0.000 0.913 80 R CA 0.167 56.239 56.100 -0.046 0.000 1.040 80 R CB -0.010 30.265 30.300 -0.042 0.000 0.992 80 R HN 0.265 nan 8.270 nan 0.000 0.500 81 I N 1.705 122.255 120.570 -0.033 0.000 2.093 81 I HA -0.331 3.839 4.170 0.000 0.000 0.239 81 I C 1.004 177.111 176.117 -0.017 0.000 1.026 81 I CA 1.545 62.833 61.300 -0.022 0.000 1.295 81 I CB -0.491 37.499 38.000 -0.017 0.000 1.007 81 I HN 0.068 nan 8.210 nan 0.000 0.401 82 R N 2.125 122.615 120.500 -0.018 0.000 2.522 82 R HA -0.043 4.297 4.340 0.000 0.000 0.284 82 R C 0.758 177.049 176.300 -0.014 0.000 1.032 82 R CA -0.297 55.795 56.100 -0.013 0.000 1.049 82 R CB 0.357 30.650 30.300 -0.012 0.000 0.956 82 R HN 0.251 nan 8.270 nan 0.000 0.422 83 D N 2.340 122.733 120.400 -0.011 0.000 2.205 83 D HA -0.236 4.404 4.640 0.000 0.000 0.190 83 D C 1.196 177.488 176.300 -0.013 0.000 1.002 83 D CA 1.594 55.588 54.000 -0.011 0.000 0.848 83 D CB -0.151 40.644 40.800 -0.009 0.000 0.975 83 D HN 0.525 nan 8.370 nan 0.000 0.449 84 N N 0.280 118.973 118.700 -0.012 0.000 2.417 84 N HA -0.109 4.631 4.740 0.000 0.000 0.187 84 N C 0.147 175.649 175.510 -0.015 0.000 1.027 84 N CA 0.230 53.272 53.050 -0.013 0.000 0.891 84 N CB 0.007 38.487 38.487 -0.013 0.000 0.956 84 N HN 0.108 nan 8.380 nan 0.000 0.442 85 V N 2.224 122.128 119.914 -0.016 0.000 2.338 85 V HA 0.141 4.261 4.120 0.000 0.000 0.255 85 V C 1.319 177.395 176.094 -0.029 0.000 1.082 85 V CA -0.071 62.215 62.300 -0.023 0.000 0.951 85 V CB 0.461 32.268 31.823 -0.026 0.000 1.102 85 V HN 0.094 nan 8.190 nan 0.000 0.489 86 R N 2.806 123.282 120.500 -0.040 0.000 2.254 86 R HA 0.287 4.627 4.340 0.000 0.000 0.195 86 R C 0.463 176.740 176.300 -0.038 0.000 0.957 86 R CA 0.192 56.270 56.100 -0.038 0.000 1.024 86 R CB 0.403 30.677 30.300 -0.044 0.000 0.952 86 R HN 0.452 nan 8.270 nan 0.000 0.484 87 R N 0.063 120.531 120.500 -0.053 0.000 2.629 87 R HA 0.407 4.747 4.340 0.000 0.000 0.266 87 R C -1.717 174.564 176.300 -0.032 0.000 1.051 87 R CA -0.680 55.398 56.100 -0.036 0.000 0.895 87 R CB 2.696 32.969 30.300 -0.045 0.000 1.246 87 R HN -0.184 nan 8.270 nan 0.000 0.459 88 V N 2.924 122.829 119.914 -0.015 0.000 2.663 88 V HA 0.371 4.491 4.120 0.000 0.000 0.286 88 V C -0.600 175.491 176.094 -0.006 0.000 1.085 88 V CA -0.554 61.735 62.300 -0.019 0.000 0.916 88 V CB 1.952 33.743 31.823 -0.052 0.000 1.039 88 V HN 0.718 nan 8.190 nan 0.000 0.453 89 M N 5.534 125.150 119.600 0.025 0.000 2.311 89 M HA 0.762 5.242 4.480 0.000 0.000 0.325 89 M C -1.618 174.700 176.300 0.031 0.000 1.061 89 M CA -0.560 54.763 55.300 0.039 0.000 0.957 89 M CB 1.928 34.578 32.600 0.084 0.000 1.646 89 M HN 0.392 nan 8.290 nan 0.000 0.434 90 V N 6.048 125.965 119.914 0.005 0.000 2.320 90 V HA 0.315 4.435 4.120 0.000 0.000 0.268 90 V C -0.435 175.694 176.094 0.057 0.000 1.021 90 V CA -0.684 61.610 62.300 -0.010 0.000 0.813 90 V CB 0.892 32.637 31.823 -0.129 0.000 1.054 90 V HN 0.695 nan 8.190 nan 0.000 0.444 91 V N 3.593 123.582 119.914 0.126 0.000 2.686 91 V HA 0.326 4.446 4.120 0.000 0.000 0.295 91 V C 0.696 176.935 176.094 0.242 0.000 1.057 91 V CA -0.804 61.593 62.300 0.163 0.000 1.012 91 V CB 1.652 33.563 31.823 0.147 0.000 1.006 91 V HN 0.703 nan 8.190 nan 0.000 0.477 92 K N 1.813 122.356 120.400 0.239 0.000 2.319 92 K HA 0.242 4.562 4.320 0.000 0.000 0.265 92 K C 0.295 176.937 176.600 0.069 0.000 1.000 92 K CA -0.128 56.245 56.287 0.144 0.000 0.943 92 K CB 0.480 33.007 32.500 0.045 0.000 0.950 92 K HN 0.708 nan 8.250 nan 0.000 0.485 93 S N 1.766 117.462 115.700 -0.008 0.000 2.585 93 S HA 0.103 4.573 4.470 0.000 0.000 0.273 93 S C -0.373 174.242 174.600 0.026 0.000 1.339 93 S CA -0.468 57.758 58.200 0.043 0.000 1.028 93 S CB 0.792 64.008 63.200 0.027 0.000 0.906 93 S HN 0.381 nan 8.310 nan 0.000 0.528 94 Q N 0.622 120.456 119.800 0.057 0.000 2.345 94 Q HA 0.292 4.632 4.340 0.000 0.000 0.275 94 Q C -1.121 174.915 176.000 0.060 0.000 1.063 94 Q CA -0.661 55.170 55.803 0.046 0.000 0.819 94 Q CB 1.845 30.614 28.738 0.051 0.000 1.356 94 Q HN 0.548 nan 8.270 nan 0.000 0.418 95 E N 2.737 122.970 120.200 0.055 0.000 2.351 95 E HA 0.087 4.437 4.350 0.000 0.000 0.266 95 E C -2.100 174.558 176.600 0.097 0.000 1.031 95 E CA -1.282 55.157 56.400 0.066 0.000 0.911 95 E CB 0.441 30.178 29.700 0.062 0.000 0.986 95 E HN 0.298 nan 8.360 nan 0.000 0.446 96 P HA -0.104 nan 4.420 nan 0.000 0.258 96 P C -0.897 176.484 177.300 0.134 0.000 1.172 96 P CA 0.558 63.711 63.100 0.088 0.000 0.762 96 P CB -0.049 31.673 31.700 0.037 0.000 0.764 97 F N 5.891 125.842 119.950 0.001 0.000 2.361 97 F HA 0.419 4.946 4.527 0.000 0.000 0.364 97 F C -0.829 174.969 175.800 -0.003 0.000 1.117 97 F CA -1.176 56.824 58.000 0.000 0.000 1.071 97 F CB 0.475 39.477 39.000 0.003 0.000 1.188 97 F HN 0.018 nan 8.300 nan 0.000 0.464 98 L N 4.860 125.806 121.223 -0.460 0.000 2.341 98 L HA 0.952 5.292 4.340 0.000 0.000 0.278 98 L C -0.332 176.261 176.870 -0.461 0.000 1.005 98 L CA -1.148 53.490 54.840 -0.337 0.000 0.818 98 L CB 0.660 42.608 42.059 -0.185 0.000 1.259 98 L HN 0.556 nan 8.230 nan 0.000 0.418 99 A N 2.162 124.810 122.820 -0.286 0.000 2.263 99 A HA 0.611 4.931 4.320 0.000 0.000 0.318 99 A C 0.629 178.138 177.584 -0.124 0.000 1.111 99 A CA -0.084 51.826 52.037 -0.212 0.000 0.901 99 A CB 0.379 19.322 19.000 -0.095 0.000 1.280 99 A HN 1.064 nan 8.150 nan 0.000 0.503 100 N N -2.204 116.444 118.700 -0.086 0.000 2.776 100 N HA -0.168 4.572 4.740 0.000 0.000 0.249 100 N C 0.362 175.832 175.510 -0.068 0.000 1.111 100 N CA 0.010 53.025 53.050 -0.060 0.000 0.711 100 N CB -1.004 37.455 38.487 -0.046 0.000 1.065 100 N HN 1.207 nan 8.380 nan 0.000 0.556 101 A N 0.000 122.767 122.820 -0.088 0.000 2.254 101 A HA 0.000 4.320 4.320 0.000 0.000 0.244 101 A CA 0.000 51.988 52.037 -0.082 0.000 0.836 101 A CB 0.000 18.937 19.000 -0.104 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486