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 1py2_1_B DATA FIRST_RESID 6 DATA SEQUENCE STKKTQLQLE HLLLDLQMIL NGINNYKNPK LTRMLTFKFY MPKKATELKH DATA SEQUENCE LQcLEEELKP LEEVLNLAQX XXXXXRPRDL ISNINVIVLE LKXXXXXFMc DATA SEQUENCE EYADETATIV EFLNRWITFC QSIISTL 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.596 174.600 -0.006 0.000 1.055 6 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 6 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 7 T N 1.324 115.874 114.554 -0.007 0.000 2.867 7 T HA 0.040 4.390 4.350 0.000 0.000 0.268 7 T C 1.607 176.301 174.700 -0.010 0.000 1.057 7 T CA 1.264 63.358 62.100 -0.010 0.000 1.136 7 T CB -0.169 68.692 68.868 -0.012 0.000 0.874 7 T HN 0.278 nan 8.240 nan 0.000 0.466 8 K N 0.727 121.122 120.400 -0.008 0.000 2.305 8 K HA 0.122 4.442 4.320 0.000 0.000 0.199 8 K C 2.337 178.933 176.600 -0.006 0.000 1.047 8 K CA 0.531 56.813 56.287 -0.008 0.000 0.976 8 K CB 0.083 32.578 32.500 -0.009 0.000 0.765 8 K HN 0.176 nan 8.250 nan 0.000 0.474 9 K N -0.449 119.949 120.400 -0.004 0.000 2.098 9 K HA -0.030 4.290 4.320 0.000 0.000 0.203 9 K C 1.610 178.212 176.600 0.004 0.000 1.051 9 K CA 1.380 57.667 56.287 0.000 0.000 0.957 9 K CB 0.237 32.737 32.500 0.001 0.000 0.738 9 K HN 0.035 nan 8.250 nan 0.000 0.447 10 T N 1.011 115.564 114.554 -0.001 0.000 2.777 10 T HA -0.156 4.194 4.350 0.000 0.000 0.266 10 T C 1.746 176.445 174.700 -0.003 0.000 1.040 10 T CA 1.013 63.112 62.100 -0.001 0.000 1.141 10 T CB -0.072 68.791 68.868 -0.008 0.000 0.868 10 T HN 0.294 nan 8.240 nan 0.000 0.444 11 Q N 0.319 120.114 119.800 -0.008 0.000 2.046 11 Q HA -0.006 4.334 4.340 0.000 0.000 0.200 11 Q C 2.338 178.338 176.000 -0.000 0.000 0.975 11 Q CA 1.128 56.924 55.803 -0.011 0.000 0.836 11 Q CB -0.234 28.495 28.738 -0.015 0.000 0.896 11 Q HN 0.469 nan 8.270 nan 0.000 0.428 12 L N 0.351 121.576 121.223 0.004 0.000 2.141 12 L HA -0.198 4.142 4.340 0.000 0.000 0.209 12 L C 2.496 179.393 176.870 0.045 0.000 1.094 12 L CA 1.062 55.909 54.840 0.011 0.000 0.763 12 L CB -0.148 41.908 42.059 -0.005 0.000 0.908 12 L HN 0.280 nan 8.230 nan 0.000 0.437 13 Q N -0.586 119.243 119.800 0.049 0.000 2.123 13 Q HA -0.159 4.181 4.340 0.000 0.000 0.199 13 Q C 2.345 178.386 176.000 0.069 0.000 0.966 13 Q CA 1.062 56.915 55.803 0.082 0.000 0.845 13 Q CB -0.005 28.766 28.738 0.054 0.000 0.907 13 Q HN 0.452 nan 8.270 nan 0.000 0.439 14 L N 0.761 122.004 121.223 0.033 0.000 2.093 14 L HA -0.190 4.150 4.340 0.000 0.000 0.208 14 L C 2.208 179.092 176.870 0.023 0.000 1.085 14 L CA 1.247 56.095 54.840 0.013 0.000 0.755 14 L CB -0.069 41.976 42.059 -0.023 0.000 0.904 14 L HN 0.222 nan 8.230 nan 0.000 0.435 15 E N -1.283 118.938 120.200 0.035 0.000 2.077 15 E HA -0.278 4.072 4.350 0.000 0.000 0.193 15 E C 1.976 178.635 176.600 0.098 0.000 0.989 15 E CA 1.190 57.616 56.400 0.044 0.000 0.800 15 E CB -0.117 29.601 29.700 0.029 0.000 0.746 15 E HN 0.606 nan 8.360 nan 0.000 0.452 16 H N 0.061 119.126 119.070 -0.008 0.000 2.357 16 H HA -0.121 4.436 4.556 0.000 0.000 0.301 16 H C 2.378 177.705 175.328 -0.002 0.000 1.082 16 H CA 0.851 56.896 56.048 -0.005 0.000 1.342 16 H CB 0.219 29.978 29.762 -0.005 0.000 1.389 16 H HN 0.091 nan 8.280 nan 0.000 0.511 17 L N 0.869 122.080 121.223 -0.021 0.000 2.046 17 L HA -0.137 4.203 4.340 0.000 0.000 0.208 17 L C 2.394 179.245 176.870 -0.033 0.000 1.077 17 L CA 1.207 55.997 54.840 -0.084 0.000 0.747 17 L CB -0.747 41.288 42.059 -0.040 0.000 0.896 17 L HN 0.319 nan 8.230 nan 0.000 0.432 18 L N -0.812 120.417 121.223 0.010 0.000 2.017 18 L HA -0.194 4.147 4.340 0.000 0.000 0.208 18 L C 2.280 179.160 176.870 0.016 0.000 1.073 18 L CA 1.899 56.752 54.840 0.020 0.000 0.745 18 L CB -0.639 41.431 42.059 0.019 0.000 0.894 18 L HN 0.293 nan 8.230 nan 0.000 0.432 19 L N -0.666 120.575 121.223 0.030 0.000 2.093 19 L HA -0.190 4.150 4.340 0.000 0.000 0.208 19 L C 2.152 179.034 176.870 0.019 0.000 1.085 19 L CA 1.208 56.070 54.840 0.038 0.000 0.755 19 L CB -0.680 41.426 42.059 0.078 0.000 0.904 19 L HN 0.288 nan 8.230 nan 0.000 0.435 20 D N -0.091 120.301 120.400 -0.014 0.000 2.117 20 D HA -0.125 4.516 4.640 0.000 0.000 0.198 20 D C 2.344 178.624 176.300 -0.033 0.000 0.982 20 D CA 1.079 55.049 54.000 -0.050 0.000 0.828 20 D CB -0.053 40.656 40.800 -0.151 0.000 0.967 20 D HN 0.192 nan 8.370 nan 0.000 0.464 21 L N 0.206 121.413 121.223 -0.027 0.000 2.156 21 L HA -0.125 4.215 4.340 0.000 0.000 0.208 21 L C 2.339 179.205 176.870 -0.006 0.000 1.095 21 L CA 0.949 55.781 54.840 -0.013 0.000 0.770 21 L CB -0.224 41.833 42.059 -0.002 0.000 0.914 21 L HN 0.021 nan 8.230 nan 0.000 0.439 22 Q N -0.872 118.926 119.800 -0.003 0.000 2.172 22 Q HA -0.183 4.157 4.340 0.000 0.000 0.200 22 Q C 2.271 178.264 176.000 -0.013 0.000 0.964 22 Q CA 1.220 57.020 55.803 -0.005 0.000 0.855 22 Q CB -0.040 28.698 28.738 -0.000 0.000 0.918 22 Q HN 0.465 nan 8.270 nan 0.000 0.444 23 M N 0.179 119.774 119.600 -0.010 0.000 2.086 23 M HA -0.204 4.276 4.480 0.000 0.000 0.261 23 M C 1.850 178.135 176.300 -0.025 0.000 1.067 23 M CA 1.581 56.873 55.300 -0.013 0.000 1.116 23 M CB 0.003 32.601 32.600 -0.003 0.000 1.348 23 M HN 0.192 nan 8.290 nan 0.000 0.407 24 I N -0.401 120.157 120.570 -0.019 0.000 2.179 24 I HA -0.310 3.860 4.170 0.000 0.000 0.242 24 I C 2.277 178.371 176.117 -0.040 0.000 1.088 24 I CA 1.039 62.327 61.300 -0.020 0.000 1.357 24 I CB -0.438 37.563 38.000 0.002 0.000 1.051 24 I HN 0.313 nan 8.210 nan 0.000 0.409 25 L N 0.944 122.148 121.223 -0.031 0.000 2.042 25 L HA -0.262 4.078 4.340 0.000 0.000 0.210 25 L C 2.162 178.990 176.870 -0.071 0.000 1.076 25 L CA 1.996 56.813 54.840 -0.038 0.000 0.749 25 L CB -0.553 41.494 42.059 -0.021 0.000 0.893 25 L HN 0.245 nan 8.230 nan 0.000 0.432 26 N N -0.606 118.053 118.700 -0.068 0.000 2.166 26 N HA -0.140 4.600 4.740 0.000 0.000 0.186 26 N C 1.804 177.230 175.510 -0.141 0.000 1.019 26 N CA 1.408 54.409 53.050 -0.082 0.000 0.856 26 N CB -0.351 38.103 38.487 -0.055 0.000 0.993 26 N HN 0.439 nan 8.380 nan 0.000 0.426 27 G N 0.002 108.700 108.800 -0.170 0.000 2.422 27 G HA2 -0.144 3.817 3.960 0.000 0.000 0.218 27 G HA3 -0.144 3.817 3.960 0.000 0.000 0.218 27 G C 1.517 176.040 174.900 -0.627 0.000 1.140 27 G CA 0.472 45.399 45.100 -0.287 0.000 0.775 27 G HN 0.321 nan 8.290 nan 0.000 0.545 28 I N 1.020 121.309 120.570 -0.468 0.000 2.315 28 I HA -0.122 4.048 4.170 0.000 0.000 0.248 28 I C 2.200 178.111 176.117 -0.344 0.000 1.117 28 I CA 0.607 61.613 61.300 -0.489 0.000 1.404 28 I CB -0.037 37.904 38.000 -0.099 0.000 1.071 28 I HN 0.064 nan 8.210 nan 0.000 0.419 29 N N 0.826 119.398 118.700 -0.213 0.000 2.381 29 N HA -0.180 4.560 4.740 0.000 0.000 0.182 29 N C 1.470 176.920 175.510 -0.099 0.000 1.025 29 N CA 1.020 54.007 53.050 -0.105 0.000 0.888 29 N CB -0.543 37.903 38.487 -0.069 0.000 0.965 29 N HN 0.428 nan 8.380 nan 0.000 0.438 30 N N 0.196 118.782 118.700 -0.189 0.000 2.463 30 N HA -0.120 4.620 4.740 0.000 0.000 0.181 30 N C -0.394 175.124 175.510 0.014 0.000 1.078 30 N CA 0.102 53.091 53.050 -0.102 0.000 0.902 30 N CB -0.089 38.327 38.487 -0.118 0.000 0.970 30 N HN -0.042 nan 8.380 nan 0.000 0.451 31 Y N 1.448 121.754 120.300 0.011 0.000 2.497 31 Y HA 0.239 4.789 4.550 0.000 0.000 0.334 31 Y C 0.862 176.769 175.900 0.012 0.000 1.199 31 Y CA -0.452 57.655 58.100 0.011 0.000 1.425 31 Y CB 0.343 38.811 38.460 0.013 0.000 1.291 31 Y HN -0.065 nan 8.280 nan 0.000 0.562 32 K N 2.319 122.829 120.400 0.183 0.000 2.258 32 K HA 0.271 4.591 4.320 0.000 0.000 0.236 32 K C 0.845 177.482 176.600 0.063 0.000 1.008 32 K CA -0.734 55.611 56.287 0.096 0.000 0.869 32 K CB 1.203 33.745 32.500 0.069 0.000 1.171 32 K HN 0.749 nan 8.250 nan 0.000 0.447 33 N N 0.294 119.021 118.700 0.045 0.000 1.293 33 N HA -0.312 4.428 4.740 0.000 0.000 0.131 33 N C -1.493 174.029 175.510 0.020 0.000 0.217 33 N CA 2.123 55.191 53.050 0.029 0.000 1.156 33 N CB -2.393 36.106 38.487 0.021 0.000 1.264 33 N HN 0.398 nan 8.380 nan 0.000 0.796 34 P HA 0.017 nan 4.420 nan 0.000 0.215 34 P C 1.561 178.847 177.300 -0.024 0.000 1.157 34 P CA 1.501 64.597 63.100 -0.007 0.000 0.856 34 P CB -0.104 31.587 31.700 -0.014 0.000 0.786 35 K N -0.655 119.712 120.400 -0.054 0.000 2.147 35 K HA -0.100 4.220 4.320 0.000 0.000 0.205 35 K C 1.969 178.516 176.600 -0.088 0.000 1.049 35 K CA 0.790 56.999 56.287 -0.130 0.000 0.936 35 K CB -0.818 31.517 32.500 -0.276 0.000 0.722 35 K HN -0.053 nan 8.250 nan 0.000 0.446 36 L N 0.311 121.540 121.223 0.009 0.000 2.056 36 L HA -0.136 4.204 4.340 0.000 0.000 0.207 36 L C 1.845 178.753 176.870 0.064 0.000 1.078 36 L CA 1.823 56.715 54.840 0.088 0.000 0.749 36 L CB -0.530 41.602 42.059 0.122 0.000 0.901 36 L HN 0.181 nan 8.230 nan 0.000 0.433 37 T N -1.000 113.578 114.554 0.040 0.000 2.821 37 T HA -0.153 4.197 4.350 0.000 0.000 0.267 37 T C 2.077 176.797 174.700 0.034 0.000 1.046 37 T CA 0.993 63.115 62.100 0.037 0.000 1.139 37 T CB -0.257 68.626 68.868 0.024 0.000 0.871 37 T HN 0.232 nan 8.240 nan 0.000 0.454 38 R N 0.387 120.898 120.500 0.019 0.000 2.115 38 R HA 0.168 4.508 4.340 0.000 0.000 0.226 38 R C 2.351 178.680 176.300 0.048 0.000 1.100 38 R CA 0.751 56.863 56.100 0.019 0.000 0.980 38 R CB -0.318 29.978 30.300 -0.008 0.000 0.875 38 R HN 0.398 nan 8.270 nan 0.000 0.445 39 M N 0.314 119.945 119.600 0.050 0.000 2.349 39 M HA -0.048 4.433 4.480 0.000 0.000 0.266 39 M C 1.489 177.880 176.300 0.151 0.000 1.076 39 M CA 1.073 56.427 55.300 0.090 0.000 1.126 39 M CB 0.231 32.877 32.600 0.078 0.000 1.392 39 M HN 0.082 nan 8.290 nan 0.000 0.440 40 L N -0.126 121.171 121.223 0.124 0.000 2.552 40 L HA -0.069 4.271 4.340 0.000 0.000 0.227 40 L C 2.202 179.144 176.870 0.120 0.000 1.146 40 L CA 0.924 55.843 54.840 0.131 0.000 0.858 40 L CB -0.608 41.510 42.059 0.097 0.000 0.969 40 L HN 0.419 nan 8.230 nan 0.000 0.451 41 T N -3.377 111.240 114.554 0.106 0.000 3.023 41 T HA -0.102 4.248 4.350 0.000 0.000 0.266 41 T C 0.609 175.337 174.700 0.047 0.000 1.093 41 T CA -0.057 62.077 62.100 0.057 0.000 1.129 41 T CB -0.349 68.536 68.868 0.029 0.000 0.899 41 T HN 0.003 nan 8.240 nan 0.000 0.491 42 F N 2.631 122.569 119.950 -0.020 0.000 2.543 42 F HA 0.485 5.012 4.527 0.000 0.000 0.375 42 F C 0.497 176.248 175.800 -0.081 0.000 1.075 42 F CA -0.616 57.337 58.000 -0.079 0.000 1.225 42 F CB 0.497 39.475 39.000 -0.038 0.000 1.099 42 F HN -0.128 nan 8.300 nan 0.000 0.561 43 K N 4.741 124.951 120.400 -0.317 0.000 2.123 43 K HA 0.577 4.897 4.320 0.000 0.000 0.259 43 K C -1.485 174.863 176.600 -0.420 0.000 0.960 43 K CA -0.205 55.943 56.287 -0.231 0.000 0.872 43 K CB 0.968 33.278 32.500 -0.317 0.000 1.079 43 K HN 0.422 nan 8.250 nan 0.000 0.440 44 F N 1.135 120.978 119.950 -0.178 0.000 2.588 44 F HA 0.376 4.903 4.527 0.000 0.000 0.314 44 F C -0.671 175.034 175.800 -0.160 0.000 1.069 44 F CA -0.757 57.113 58.000 -0.217 0.000 0.931 44 F CB 1.137 39.994 39.000 -0.238 0.000 1.260 44 F HN 0.324 nan 8.300 nan 0.000 0.465 45 Y N 3.020 123.379 120.300 0.098 0.000 2.299 45 Y HA 0.510 5.060 4.550 0.000 0.000 0.326 45 Y C 0.147 176.216 175.900 0.281 0.000 1.164 45 Y CA -0.941 57.151 58.100 -0.013 0.000 1.234 45 Y CB 0.943 39.070 38.460 -0.554 0.000 1.219 45 Y HN 0.218 nan 8.280 nan 0.000 0.497 46 M N 5.326 125.207 119.600 0.468 0.000 2.528 46 M HA 0.374 4.854 4.480 0.000 0.000 0.321 46 M C -2.673 173.840 176.300 0.355 0.000 1.153 46 M CA -2.127 53.397 55.300 0.373 0.000 0.951 46 M CB 2.080 34.798 32.600 0.197 0.000 1.705 46 M HN 0.322 nan 8.290 nan 0.000 0.451 47 P HA 0.149 nan 4.420 nan 0.000 0.271 47 P C -0.023 177.266 177.300 -0.019 0.000 1.216 47 P CA -0.115 63.031 63.100 0.076 0.000 0.776 47 P CB 1.149 32.782 31.700 -0.111 0.000 0.881 48 K N 1.616 122.004 120.400 -0.020 0.000 2.103 48 K HA -0.010 4.310 4.320 0.000 0.000 0.204 48 K C 0.483 177.020 176.600 -0.105 0.000 1.052 48 K CA 1.355 57.618 56.287 -0.040 0.000 0.945 48 K CB 0.120 32.607 32.500 -0.021 0.000 0.722 48 K HN 0.523 nan 8.250 nan 0.000 0.443 49 K N -0.295 119.985 120.400 -0.200 0.000 2.553 49 K HA 0.387 4.707 4.320 0.000 0.000 0.250 49 K C -1.581 174.678 176.600 -0.568 0.000 0.953 49 K CA -0.360 55.747 56.287 -0.300 0.000 0.800 49 K CB 2.409 34.764 32.500 -0.243 0.000 1.243 49 K HN -0.096 nan 8.250 nan 0.000 0.435 50 A N 1.817 124.418 122.820 -0.365 0.000 2.586 50 A HA 0.424 4.745 4.320 0.000 0.000 0.320 50 A C 0.321 177.997 177.584 0.155 0.000 1.281 50 A CA -0.435 51.440 52.037 -0.269 0.000 0.775 50 A CB -0.014 18.720 19.000 -0.443 0.000 1.122 50 A HN 0.779 nan 8.150 nan 0.000 0.470 51 T N -1.456 113.296 114.554 0.328 0.000 3.029 51 T HA 0.269 4.619 4.350 0.000 0.000 0.256 51 T C 0.433 175.372 174.700 0.399 0.000 0.914 51 T CA 0.222 62.527 62.100 0.342 0.000 0.880 51 T CB 0.122 69.097 68.868 0.179 0.000 1.246 51 T HN 0.585 nan 8.240 nan 0.000 0.523 52 E N 0.253 120.792 120.200 0.565 0.000 2.281 52 E HA 0.594 4.945 4.350 0.000 0.000 0.262 52 E C 0.120 176.882 176.600 0.269 0.000 0.933 52 E CA -0.685 55.847 56.400 0.219 0.000 0.809 52 E CB 1.847 31.482 29.700 -0.108 0.000 1.242 52 E HN 0.025 nan 8.360 nan 0.000 0.418 53 L N 1.844 123.132 121.223 0.108 0.000 2.201 53 L HA -0.057 4.283 4.340 0.000 0.000 0.212 53 L C 2.221 179.092 176.870 0.002 0.000 1.105 53 L CA 1.122 56.044 54.840 0.137 0.000 0.775 53 L CB -0.157 41.926 42.059 0.040 0.000 0.913 53 L HN 0.500 nan 8.230 nan 0.000 0.440 54 K N -0.882 119.373 120.400 -0.242 0.000 2.365 54 K HA -0.103 4.217 4.320 0.000 0.000 0.199 54 K C 1.494 177.804 176.600 -0.484 0.000 1.045 54 K CA 0.722 56.740 56.287 -0.447 0.000 0.962 54 K CB 0.004 32.049 32.500 -0.758 0.000 0.759 54 K HN 0.467 nan 8.250 nan 0.000 0.469 55 H N -0.615 118.344 119.070 -0.185 0.000 2.556 55 H HA 0.035 4.591 4.556 0.000 0.000 0.268 55 H C 1.197 176.531 175.328 0.011 0.000 0.996 55 H CA 0.071 56.080 56.048 -0.065 0.000 1.157 55 H CB 0.238 29.964 29.762 -0.061 0.000 1.355 55 H HN 0.052 nan 8.280 nan 0.000 0.597 56 L N 0.471 121.724 121.223 0.050 0.000 2.551 56 L HA -0.130 4.211 4.340 0.000 0.000 0.228 56 L C 2.357 179.179 176.870 -0.080 0.000 1.153 56 L CA 0.670 55.454 54.840 -0.093 0.000 0.851 56 L CB -0.093 41.960 42.059 -0.011 0.000 0.959 56 L HN 0.405 nan 8.230 nan 0.000 0.451 57 Q N -0.820 119.019 119.800 0.065 0.000 2.167 57 Q HA -0.218 4.122 4.340 0.000 0.000 0.202 57 Q C 2.366 178.452 176.000 0.144 0.000 0.970 57 Q CA 1.616 57.489 55.803 0.116 0.000 0.855 57 Q CB -0.013 28.861 28.738 0.226 0.000 0.911 57 Q HN 0.629 nan 8.270 nan 0.000 0.438 58 c N -0.150 118.583 118.600 0.220 0.000 2.435 58 c HA -0.110 4.460 4.570 0.000 0.000 0.279 58 c C 2.455 176.777 174.090 0.388 0.000 1.321 58 c CA 0.230 56.798 56.329 0.399 0.000 1.752 58 c CB -0.956 41.893 42.510 0.565 0.000 1.959 58 c HN 0.542 nan 8.230 nan 0.000 0.500 59 L N 1.669 122.810 121.223 -0.137 0.000 2.131 59 L HA -0.019 4.321 4.340 0.000 0.000 0.206 59 L C 2.525 179.334 176.870 -0.102 0.000 1.087 59 L CA 2.123 56.674 54.840 -0.482 0.000 0.767 59 L CB -0.856 40.305 42.059 -1.498 0.000 0.917 59 L HN 0.276 nan 8.230 nan 0.000 0.441 60 E N 0.349 120.507 120.200 -0.070 0.000 2.058 60 E HA -0.287 4.063 4.350 0.000 0.000 0.194 60 E C 2.061 178.715 176.600 0.091 0.000 0.997 60 E CA 2.023 58.428 56.400 0.008 0.000 0.801 60 E CB -0.253 29.457 29.700 0.017 0.000 0.746 60 E HN 0.599 nan 8.360 nan 0.000 0.450 61 E N -0.362 119.933 120.200 0.158 0.000 2.204 61 E HA -0.109 4.241 4.350 0.000 0.000 0.194 61 E C 1.241 177.969 176.600 0.213 0.000 0.989 61 E CA 0.994 57.514 56.400 0.199 0.000 0.824 61 E CB 0.101 29.974 29.700 0.287 0.000 0.756 61 E HN 0.226 nan 8.360 nan 0.000 0.477 62 E N -0.130 120.232 120.200 0.270 0.000 2.444 62 E HA 0.041 4.391 4.350 0.000 0.000 0.191 62 E C 1.385 178.138 176.600 0.255 0.000 1.041 62 E CA 0.025 56.598 56.400 0.287 0.000 0.883 62 E CB 0.377 30.356 29.700 0.465 0.000 1.024 62 E HN 0.343 nan 8.360 nan 0.000 0.470 63 L N 0.534 121.868 121.223 0.184 0.000 2.240 63 L HA -0.115 4.225 4.340 0.000 0.000 0.211 63 L C 2.142 179.076 176.870 0.107 0.000 1.106 63 L CA 0.692 55.617 54.840 0.141 0.000 0.793 63 L CB -0.108 41.999 42.059 0.080 0.000 0.927 63 L HN -0.049 nan 8.230 nan 0.000 0.446 64 K N 0.346 120.801 120.400 0.092 0.000 1.973 64 K HA -0.125 4.195 4.320 0.000 0.000 0.212 64 K C -0.243 176.394 176.600 0.062 0.000 1.047 64 K CA 1.330 57.656 56.287 0.065 0.000 0.937 64 K CB -2.093 30.438 32.500 0.052 0.000 0.721 64 K HN 0.230 nan 8.250 nan 0.000 0.440 65 P HA -0.134 nan 4.420 nan 0.000 0.216 65 P C 1.664 178.979 177.300 0.025 0.000 1.150 65 P CA 0.760 63.887 63.100 0.045 0.000 0.837 65 P CB -0.016 31.594 31.700 -0.150 0.000 0.786 66 L N 0.124 121.466 121.223 0.197 0.000 2.046 66 L HA -0.151 4.189 4.340 0.000 0.000 0.208 66 L C 2.262 179.159 176.870 0.046 0.000 1.077 66 L CA 1.916 56.888 54.840 0.219 0.000 0.747 66 L CB -1.121 41.077 42.059 0.232 0.000 0.896 66 L HN -0.063 nan 8.230 nan 0.000 0.432 67 E N -0.689 119.532 120.200 0.035 0.000 2.106 67 E HA -0.243 4.107 4.350 0.000 0.000 0.192 67 E C 1.993 178.571 176.600 -0.036 0.000 0.984 67 E CA 1.284 57.687 56.400 0.005 0.000 0.806 67 E CB -0.002 29.711 29.700 0.021 0.000 0.750 67 E HN 0.631 nan 8.360 nan 0.000 0.458 68 E N -0.076 120.094 120.200 -0.050 0.000 2.038 68 E HA -0.186 4.164 4.350 0.000 0.000 0.195 68 E C 2.143 178.625 176.600 -0.196 0.000 1.000 68 E CA 1.315 57.682 56.400 -0.055 0.000 0.803 68 E CB -0.055 29.694 29.700 0.082 0.000 0.750 68 E HN 0.130 nan 8.360 nan 0.000 0.448 69 V N 0.956 120.554 119.914 -0.527 0.000 2.548 69 V HA -0.174 3.947 4.120 0.000 0.000 0.249 69 V C 1.981 177.927 176.094 -0.247 0.000 1.055 69 V CA 1.280 63.178 62.300 -0.669 0.000 1.065 69 V CB -0.134 30.941 31.823 -1.246 0.000 0.681 69 V HN 0.241 nan 8.190 nan 0.000 0.462 70 L N -0.013 121.125 121.223 -0.142 0.000 2.156 70 L HA -0.129 4.211 4.340 0.000 0.000 0.208 70 L C 2.212 179.066 176.870 -0.026 0.000 1.095 70 L CA 2.009 56.825 54.840 -0.040 0.000 0.770 70 L CB -0.623 41.431 42.059 -0.007 0.000 0.914 70 L HN 0.416 nan 8.230 nan 0.000 0.439 71 N N -0.359 118.317 118.700 -0.040 0.000 2.331 71 N HA -0.102 4.638 4.740 0.000 0.000 0.180 71 N C 1.770 177.265 175.510 -0.024 0.000 1.019 71 N CA 0.576 53.613 53.050 -0.021 0.000 0.881 71 N CB 0.105 38.583 38.487 -0.015 0.000 0.972 71 N HN 0.257 nan 8.380 nan 0.000 0.435 72 L N -0.234 120.964 121.223 -0.042 0.000 2.341 72 L HA 0.111 4.451 4.340 0.000 0.000 0.214 72 L C 1.875 178.715 176.870 -0.049 0.000 1.115 72 L CA 0.239 55.058 54.840 -0.035 0.000 0.820 72 L CB 0.002 42.047 42.059 -0.024 0.000 0.944 72 L HN 0.129 nan 8.230 nan 0.000 0.452 73 A N -0.458 122.330 122.820 -0.054 0.000 2.307 73 A HA 0.078 4.399 4.320 0.000 0.000 0.218 73 A C 0.789 178.342 177.584 -0.050 0.000 1.228 73 A CA -0.095 51.892 52.037 -0.084 0.000 0.857 73 A CB -0.261 18.717 19.000 -0.037 0.000 0.897 73 A HN 0.495 nan 8.150 nan 0.000 0.495 82 P HA -0.088 nan 4.420 nan 0.000 0.221 82 P C 1.050 178.357 177.300 0.011 0.000 1.150 82 P CA 0.665 63.772 63.100 0.012 0.000 0.800 82 P CB 0.385 32.090 31.700 0.008 0.000 0.787 83 R N -0.101 120.405 120.500 0.011 0.000 2.092 83 R HA -0.077 4.263 4.340 0.000 0.000 0.231 83 R C 1.514 177.820 176.300 0.011 0.000 1.119 83 R CA 1.565 57.672 56.100 0.011 0.000 0.970 83 R CB -0.925 29.381 30.300 0.011 0.000 0.864 83 R HN 0.316 nan 8.270 nan 0.000 0.440 84 D N 0.439 120.846 120.400 0.012 0.000 2.137 84 D HA -0.094 4.546 4.640 0.000 0.000 0.202 84 D C 1.814 178.120 176.300 0.011 0.000 0.970 84 D CA 0.453 54.461 54.000 0.013 0.000 0.837 84 D CB 0.034 40.843 40.800 0.015 0.000 0.981 84 D HN -0.016 nan 8.370 nan 0.000 0.475 85 L N 0.463 121.691 121.223 0.008 0.000 2.044 85 L HA -0.080 4.260 4.340 0.000 0.000 0.205 85 L C 1.680 178.543 176.870 -0.011 0.000 1.075 85 L CA 1.195 56.034 54.840 -0.001 0.000 0.747 85 L CB -0.095 41.964 42.059 0.000 0.000 0.903 85 L HN 0.023 nan 8.230 nan 0.000 0.435 86 I N -0.323 120.247 120.570 -0.001 0.000 2.315 86 I HA -0.187 3.983 4.170 0.000 0.000 0.248 86 I C 2.709 178.826 176.117 -0.000 0.000 1.117 86 I CA 1.607 62.909 61.300 0.002 0.000 1.404 86 I CB -1.691 36.320 38.000 0.018 0.000 1.071 86 I HN 0.475 nan 8.210 nan 0.000 0.419 87 S N 0.619 116.322 115.700 0.004 0.000 2.402 87 S HA -0.123 4.347 4.470 0.000 0.000 0.229 87 S C 1.712 176.312 174.600 0.001 0.000 1.021 87 S CA 0.991 59.195 58.200 0.006 0.000 0.974 87 S CB -0.532 62.674 63.200 0.010 0.000 0.800 87 S HN 0.455 nan 8.310 nan 0.000 0.484 88 N N 1.196 119.894 118.700 -0.003 0.000 2.300 88 N HA 0.184 4.924 4.740 0.000 0.000 0.179 88 N C 1.647 177.135 175.510 -0.037 0.000 1.016 88 N CA 1.032 54.079 53.050 -0.005 0.000 0.876 88 N CB -0.189 38.302 38.487 0.008 0.000 0.979 88 N HN 0.433 nan 8.380 nan 0.000 0.432 89 I N 1.369 121.904 120.570 -0.059 0.000 2.353 89 I HA -0.205 3.965 4.170 0.000 0.000 0.248 89 I C 2.330 178.416 176.117 -0.053 0.000 1.119 89 I CA 0.615 61.865 61.300 -0.084 0.000 1.417 89 I CB -0.241 37.710 38.000 -0.083 0.000 1.078 89 I HN 0.179 nan 8.210 nan 0.000 0.421 90 N N 0.885 119.568 118.700 -0.028 0.000 2.094 90 N HA -0.184 4.556 4.740 0.000 0.000 0.191 90 N C 1.918 177.422 175.510 -0.011 0.000 1.023 90 N CA 1.717 54.758 53.050 -0.014 0.000 0.857 90 N CB 0.136 38.624 38.487 0.001 0.000 1.013 90 N HN 0.130 nan 8.380 nan 0.000 0.426 91 V N 2.027 121.937 119.914 -0.006 0.000 2.343 91 V HA -0.205 3.915 4.120 0.000 0.000 0.247 91 V C 2.543 178.638 176.094 0.002 0.000 1.051 91 V CA 1.032 63.334 62.300 0.003 0.000 1.036 91 V CB -0.405 31.425 31.823 0.012 0.000 0.654 91 V HN 0.322 nan 8.190 nan 0.000 0.451 92 I N 0.184 120.749 120.570 -0.008 0.000 2.163 92 I HA -0.205 3.965 4.170 0.000 0.000 0.243 92 I C 2.478 178.588 176.117 -0.011 0.000 1.085 92 I CA 1.686 62.983 61.300 -0.006 0.000 1.347 92 I CB -0.950 37.029 38.000 -0.036 0.000 1.044 92 I HN 0.200 nan 8.210 nan 0.000 0.408 93 V N 0.869 120.765 119.914 -0.030 0.000 2.427 93 V HA -0.237 3.883 4.120 0.000 0.000 0.248 93 V C 2.564 178.648 176.094 -0.016 0.000 1.051 93 V CA 1.327 63.605 62.300 -0.037 0.000 1.048 93 V CB -0.534 31.241 31.823 -0.081 0.000 0.666 93 V HN 0.322 nan 8.190 nan 0.000 0.456 94 L N -0.473 120.745 121.223 -0.008 0.000 2.093 94 L HA -0.143 4.197 4.340 0.000 0.000 0.208 94 L C 2.671 179.545 176.870 0.006 0.000 1.085 94 L CA 1.523 56.365 54.840 0.003 0.000 0.755 94 L CB -0.468 41.595 42.059 0.007 0.000 0.904 94 L HN 0.357 nan 8.230 nan 0.000 0.435 95 E N -0.121 120.083 120.200 0.007 0.000 2.107 95 E HA -0.168 4.182 4.350 0.000 0.000 0.191 95 E C 2.321 178.927 176.600 0.008 0.000 0.982 95 E CA 0.942 57.347 56.400 0.009 0.000 0.809 95 E CB -0.010 29.697 29.700 0.013 0.000 0.756 95 E HN 0.493 nan 8.360 nan 0.000 0.459 96 L N 1.146 122.376 121.223 0.010 0.000 2.156 96 L HA -0.120 4.220 4.340 0.000 0.000 0.208 96 L C 1.487 178.364 176.870 0.012 0.000 1.095 96 L CA 0.871 55.720 54.840 0.015 0.000 0.770 96 L CB -0.202 41.874 42.059 0.029 0.000 0.914 96 L HN 0.040 nan 8.230 nan 0.000 0.439 104 M N 7.069 126.149 119.600 -0.866 0.000 2.094 104 M HA 0.327 4.807 4.480 0.000 0.000 0.348 104 M C -0.696 174.993 176.300 -1.019 0.000 1.267 104 M CA -0.489 54.391 55.300 -0.700 0.000 1.125 104 M CB 0.269 32.599 32.600 -0.449 0.000 1.527 104 M HN 0.811 nan 8.290 nan 0.000 0.447 105 c N 5.758 124.024 118.600 -0.558 0.000 2.576 105 c HA 0.293 4.863 4.570 0.000 0.000 0.401 105 c C 0.199 174.000 174.090 -0.481 0.000 1.314 105 c CA -0.241 55.888 56.329 -0.334 0.000 1.855 105 c CB -0.250 42.175 42.510 -0.142 0.000 2.537 105 c HN 0.870 nan 8.230 nan 0.000 0.578 106 E N 3.614 123.625 120.200 -0.314 0.000 2.174 106 E HA 0.393 4.743 4.350 0.000 0.000 0.282 106 E C -1.128 175.325 176.600 -0.244 0.000 0.992 106 E CA -0.233 56.002 56.400 -0.275 0.000 0.803 106 E CB 0.748 30.373 29.700 -0.125 0.000 1.090 106 E HN 0.746 nan 8.360 nan 0.000 0.396 107 Y N 1.144 121.407 120.300 -0.062 0.000 2.307 107 Y HA 0.408 4.959 4.550 0.000 0.000 0.324 107 Y C 0.710 176.593 175.900 -0.029 0.000 1.238 107 Y CA -0.825 57.241 58.100 -0.056 0.000 1.280 107 Y CB 0.962 39.293 38.460 -0.215 0.000 1.248 107 Y HN 0.515 nan 8.280 nan 0.000 0.508 108 A N 1.624 124.565 122.820 0.203 0.000 2.366 108 A HA 0.120 4.440 4.320 0.000 0.000 0.249 108 A C 1.039 178.699 177.584 0.127 0.000 1.084 108 A CA -0.282 51.827 52.037 0.120 0.000 0.794 108 A CB 0.116 19.174 19.000 0.096 0.000 1.034 108 A HN 0.904 nan 8.150 nan 0.000 0.491 109 D N 0.024 120.476 120.400 0.086 0.000 2.178 109 D HA -0.072 4.568 4.640 0.000 0.000 0.201 109 D C 0.114 176.473 176.300 0.098 0.000 0.980 109 D CA 1.045 55.093 54.000 0.081 0.000 0.842 109 D CB 0.275 41.106 40.800 0.052 0.000 0.948 109 D HN 0.520 nan 8.370 nan 0.000 0.472 110 E N 1.310 121.567 120.200 0.095 0.000 2.249 110 E HA 0.142 4.493 4.350 0.000 0.000 0.280 110 E C 0.085 176.759 176.600 0.123 0.000 1.016 110 E CA -0.086 56.367 56.400 0.089 0.000 0.830 110 E CB 1.630 31.368 29.700 0.064 0.000 1.081 110 E HN 0.099 nan 8.360 nan 0.000 0.395 111 T N -0.503 114.107 114.554 0.094 0.000 2.874 111 T HA 0.737 5.087 4.350 0.000 0.000 0.281 111 T C -0.016 174.739 174.700 0.092 0.000 0.994 111 T CA -0.916 61.229 62.100 0.075 0.000 1.015 111 T CB 1.660 70.507 68.868 -0.036 0.000 1.028 111 T HN 0.426 nan 8.240 nan 0.000 0.523 112 A N 1.212 124.114 122.820 0.137 0.000 2.515 112 A HA 0.801 5.122 4.320 0.000 0.000 0.296 112 A C 0.397 178.127 177.584 0.244 0.000 1.094 112 A CA -0.901 51.242 52.037 0.178 0.000 0.718 112 A CB 1.112 20.238 19.000 0.210 0.000 1.307 112 A HN 1.162 nan 8.150 nan 0.000 0.408 113 T N -0.765 113.914 114.554 0.208 0.000 2.816 113 T HA 0.366 4.717 4.350 0.000 0.000 0.282 113 T C 1.323 176.172 174.700 0.248 0.000 0.993 113 T CA 0.265 62.514 62.100 0.248 0.000 0.994 113 T CB 0.443 69.408 68.868 0.163 0.000 1.025 113 T HN 0.891 nan 8.240 nan 0.000 0.529 114 I N 1.021 121.734 120.570 0.240 0.000 2.194 114 I HA -0.197 3.973 4.170 0.000 0.000 0.246 114 I C 2.078 178.236 176.117 0.068 0.000 1.093 114 I CA 1.652 62.968 61.300 0.026 0.000 1.355 114 I CB -0.221 37.836 38.000 0.095 0.000 1.046 114 I HN 0.618 nan 8.210 nan 0.000 0.413 115 V N 0.126 120.093 119.914 0.089 0.000 2.427 115 V HA -0.252 3.869 4.120 0.000 0.000 0.248 115 V C 2.409 178.534 176.094 0.051 0.000 1.051 115 V CA 2.141 64.478 62.300 0.061 0.000 1.048 115 V CB -1.006 30.851 31.823 0.056 0.000 0.666 115 V HN 0.513 nan 8.190 nan 0.000 0.456 116 E N -0.223 120.022 120.200 0.074 0.000 2.152 116 E HA -0.201 4.149 4.350 0.000 0.000 0.192 116 E C 1.989 178.620 176.600 0.052 0.000 0.983 116 E CA 1.087 57.520 56.400 0.056 0.000 0.818 116 E CB -0.125 29.620 29.700 0.075 0.000 0.758 116 E HN 0.600 nan 8.360 nan 0.000 0.467 117 F N 0.773 120.679 119.950 -0.073 0.000 2.146 117 F HA -0.098 4.429 4.527 0.000 0.000 0.298 117 F C 1.696 177.495 175.800 -0.001 0.000 1.096 117 F CA 1.172 59.114 58.000 -0.095 0.000 1.275 117 F CB -0.099 38.677 39.000 -0.372 0.000 1.008 117 F HN -0.022 nan 8.300 nan 0.000 0.480 118 L N 0.189 121.362 121.223 -0.085 0.000 2.056 118 L HA -0.203 4.137 4.340 0.000 0.000 0.207 118 L C 2.108 178.933 176.870 -0.074 0.000 1.078 118 L CA 1.783 56.560 54.840 -0.104 0.000 0.749 118 L CB -0.897 41.159 42.059 -0.005 0.000 0.901 118 L HN 0.145 nan 8.230 nan 0.000 0.433 119 N N -0.606 118.058 118.700 -0.059 0.000 2.120 119 N HA -0.176 4.565 4.740 0.000 0.000 0.188 119 N C 1.973 177.431 175.510 -0.086 0.000 1.024 119 N CA 0.877 53.897 53.050 -0.050 0.000 0.852 119 N CB -0.028 38.438 38.487 -0.035 0.000 1.003 119 N HN 0.122 nan 8.380 nan 0.000 0.424 120 R N -0.576 119.811 120.500 -0.188 0.000 2.096 120 R HA -0.110 4.230 4.340 0.000 0.000 0.235 120 R C 1.364 177.461 176.300 -0.339 0.000 1.127 120 R CA 1.316 57.225 56.100 -0.318 0.000 0.968 120 R CB -0.166 29.836 30.300 -0.496 0.000 0.861 120 R HN 0.441 nan 8.270 nan 0.000 0.440 121 W N -0.157 121.055 121.300 -0.147 0.000 2.523 121 W HA 0.079 4.739 4.660 0.000 0.000 0.278 121 W C 1.913 178.454 176.519 0.037 0.000 1.236 121 W CA -0.177 57.130 57.345 -0.064 0.000 1.306 121 W CB -0.075 29.232 29.460 -0.255 0.000 1.101 121 W HN -0.004 nan 8.180 nan 0.000 0.577 122 I N 0.074 120.739 120.570 0.159 0.000 2.179 122 I HA -0.295 3.875 4.170 0.000 0.000 0.242 122 I C 2.261 178.421 176.117 0.072 0.000 1.088 122 I CA 1.510 62.865 61.300 0.091 0.000 1.357 122 I CB -0.718 37.302 38.000 0.034 0.000 1.051 122 I HN -0.118 nan 8.210 nan 0.000 0.409 123 T N 0.807 115.391 114.554 0.049 0.000 2.788 123 T HA -0.208 4.142 4.350 0.000 0.000 0.268 123 T C 1.667 176.407 174.700 0.067 0.000 1.044 123 T CA 1.408 63.525 62.100 0.029 0.000 1.139 123 T CB -0.449 68.416 68.868 -0.005 0.000 0.867 123 T HN 0.315 nan 8.240 nan 0.000 0.454 124 F N 1.439 121.376 119.950 -0.021 0.000 2.134 124 F HA -0.137 4.390 4.527 0.000 0.000 0.299 124 F C 2.350 178.193 175.800 0.073 0.000 1.097 124 F CA 0.543 58.559 58.000 0.027 0.000 1.264 124 F CB -0.840 38.209 39.000 0.082 0.000 1.001 124 F HN 0.143 nan 8.300 nan 0.000 0.479 125 C N 0.593 119.859 119.300 -0.056 0.000 2.446 125 C HA -0.161 4.299 4.460 0.000 0.000 0.277 125 C C 2.727 177.619 174.990 -0.163 0.000 1.275 125 C CA 1.246 60.161 59.018 -0.172 0.000 1.727 125 C CB -1.256 26.498 27.740 0.023 0.000 2.010 125 C HN 0.566 nan 8.230 nan 0.000 0.486 126 Q N 0.506 120.256 119.800 -0.084 0.000 2.170 126 Q HA -0.171 4.169 4.340 0.000 0.000 0.203 126 Q C 2.419 178.364 176.000 -0.091 0.000 0.976 126 Q CA 1.855 57.618 55.803 -0.067 0.000 0.858 126 Q CB -0.252 28.466 28.738 -0.033 0.000 0.907 126 Q HN 0.805 nan 8.270 nan 0.000 0.433 127 S N 0.355 115.982 115.700 -0.122 0.000 2.387 127 S HA -0.089 4.382 4.470 0.000 0.000 0.226 127 S C 1.907 176.417 174.600 -0.150 0.000 1.026 127 S CA 0.620 58.752 58.200 -0.114 0.000 0.972 127 S CB -0.045 63.102 63.200 -0.088 0.000 0.814 127 S HN 0.233 nan 8.310 nan 0.000 0.477 128 I N 1.702 122.117 120.570 -0.260 0.000 2.439 128 I HA 0.014 4.184 4.170 0.000 0.000 0.251 128 I C 2.290 178.321 176.117 -0.143 0.000 1.139 128 I CA 0.760 61.916 61.300 -0.239 0.000 1.438 128 I CB -1.275 36.486 38.000 -0.397 0.000 1.085 128 I HN 0.356 nan 8.210 nan 0.000 0.427 129 I N 1.141 121.635 120.570 -0.126 0.000 2.315 129 I HA -0.260 3.910 4.170 0.000 0.000 0.248 129 I C 2.600 178.682 176.117 -0.058 0.000 1.117 129 I CA 1.546 62.799 61.300 -0.078 0.000 1.404 129 I CB -0.239 37.723 38.000 -0.063 0.000 1.071 129 I HN 0.237 nan 8.210 nan 0.000 0.419 130 S N -0.390 115.274 115.700 -0.059 0.000 2.489 130 S HA -0.114 4.356 4.470 0.000 0.000 0.228 130 S C 1.991 176.568 174.600 -0.038 0.000 0.995 130 S CA 1.047 59.222 58.200 -0.043 0.000 0.934 130 S CB -0.915 62.261 63.200 -0.039 0.000 0.771 130 S HN 0.554 nan 8.310 nan 0.000 0.522 131 T N 1.387 115.914 114.554 -0.046 0.000 2.812 131 T HA 0.190 4.540 4.350 0.000 0.000 0.264 131 T C 0.888 175.570 174.700 -0.030 0.000 1.042 131 T CA 0.622 62.701 62.100 -0.036 0.000 1.140 131 T CB -0.937 67.908 68.868 -0.039 0.000 0.870 131 T HN 0.557 nan 8.240 nan 0.000 0.445 132 L N 0.000 121.203 121.223 -0.034 0.000 2.949 132 L HA 0.000 4.340 4.340 0.000 0.000 0.249 132 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 132 L CB 0.000 42.042 42.059 -0.028 0.000 0.961 132 L HN 0.000 nan 8.230 nan 0.000 0.502