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 3k6c_1_B DATA FIRST_RESID 4 DATA SEQUENCE DGYFEPTQEL SDETRDXHRA IISLREELEA VDLYNQRVNA CKDKELKAIL DATA SEQUENCE AHNRDEEKEH AAXLLEWIRR CDPAFDKELK DYLFTNKPIA 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.400 176.300 0.166 0.000 2.045 4 D CA 0.000 54.066 54.000 0.111 0.000 0.868 4 D CB 0.000 40.848 40.800 0.081 0.000 0.688 5 G N 0.194 109.149 108.800 0.258 0.000 2.320 5 G HA2 -0.316 3.644 3.960 0.000 0.000 0.242 5 G HA3 -0.316 3.644 3.960 0.000 0.000 0.242 5 G C -0.071 174.925 174.900 0.159 0.000 1.033 5 G CA 0.137 45.427 45.100 0.317 0.000 0.620 5 G HN 0.392 nan 8.290 nan 0.000 0.517 6 Y N 0.736 121.097 120.300 0.102 0.000 2.539 6 Y HA 0.582 5.132 4.550 -0.000 0.000 0.352 6 Y C 0.947 176.919 175.900 0.120 0.000 1.004 6 Y CA -0.636 57.446 58.100 -0.031 0.000 1.278 6 Y CB 0.238 38.639 38.460 -0.097 0.000 1.136 6 Y HN 0.083 nan 8.280 nan 0.000 0.528 7 F N -0.018 119.953 119.950 0.034 0.000 2.746 7 F HA 0.173 4.700 4.527 -0.000 0.000 0.297 7 F C 0.673 176.485 175.800 0.021 0.000 1.113 7 F CA 0.114 58.128 58.000 0.023 0.000 1.367 7 F CB 0.409 39.411 39.000 0.003 0.000 1.111 7 F HN 0.284 nan 8.300 nan 0.000 0.590 8 E N 1.146 121.463 120.200 0.195 0.000 2.238 8 E HA 0.297 4.647 4.350 0.000 0.000 0.267 8 E C -2.471 174.147 176.600 0.030 0.000 0.887 8 E CA -2.436 54.019 56.400 0.092 0.000 0.769 8 E CB 1.224 30.971 29.700 0.077 0.000 1.187 8 E HN -0.182 nan 8.360 nan 0.000 0.416 9 P HA -0.096 nan 4.420 nan 0.000 0.262 9 P C 1.073 178.292 177.300 -0.135 0.000 1.182 9 P CA 0.401 63.447 63.100 -0.090 0.000 0.761 9 P CB 0.279 31.941 31.700 -0.064 0.000 0.795 10 T N 0.454 114.832 114.554 -0.292 0.000 2.699 10 T HA -0.284 4.066 4.350 0.000 0.000 0.268 10 T C 1.629 176.233 174.700 -0.158 0.000 1.036 10 T CA 1.484 63.365 62.100 -0.364 0.000 1.147 10 T CB -0.831 67.708 68.868 -0.548 0.000 0.862 10 T HN 0.549 nan 8.240 nan 0.000 0.446 11 Q N 1.223 120.949 119.800 -0.123 0.000 2.439 11 Q HA -0.060 4.280 4.340 0.000 0.000 0.211 11 Q C 1.346 177.322 176.000 -0.040 0.000 0.978 11 Q CA 1.376 57.138 55.803 -0.069 0.000 0.897 11 Q CB -0.382 28.319 28.738 -0.060 0.000 0.956 11 Q HN 0.707 nan 8.270 nan 0.000 0.483 12 E N 0.416 120.593 120.200 -0.038 0.000 2.481 12 E HA 0.271 4.622 4.350 0.000 0.000 0.198 12 E C -0.278 176.324 176.600 0.003 0.000 1.027 12 E CA -0.204 56.188 56.400 -0.013 0.000 0.900 12 E CB 0.509 30.204 29.700 -0.009 0.000 0.993 12 E HN 0.285 nan 8.360 nan 0.000 0.482 13 L N 1.418 122.643 121.223 0.004 0.000 2.329 13 L HA 0.287 4.627 4.340 0.000 0.000 0.279 13 L C 0.522 177.416 176.870 0.041 0.000 1.014 13 L CA -0.914 53.947 54.840 0.035 0.000 0.814 13 L CB 1.671 43.771 42.059 0.068 0.000 1.257 13 L HN -0.014 nan 8.230 nan 0.000 0.424 14 S N 0.191 115.921 115.700 0.049 0.000 2.576 14 S HA 0.023 4.493 4.470 0.000 0.000 0.272 14 S C 0.654 175.297 174.600 0.071 0.000 1.352 14 S CA -0.539 57.692 58.200 0.051 0.000 1.021 14 S CB 0.869 64.099 63.200 0.050 0.000 0.887 14 S HN 0.624 nan 8.310 nan 0.000 0.542 15 D N 0.905 121.345 120.400 0.066 0.000 2.149 15 D HA -0.154 4.486 4.640 0.000 0.000 0.198 15 D C 1.778 178.142 176.300 0.106 0.000 0.990 15 D CA 1.714 55.762 54.000 0.081 0.000 0.839 15 D CB -0.384 40.456 40.800 0.066 0.000 0.948 15 D HN 0.911 nan 8.370 nan 0.000 0.460 16 E N 0.383 120.645 120.200 0.103 0.000 2.058 16 E HA -0.173 4.177 4.350 0.000 0.000 0.194 16 E C 1.679 178.365 176.600 0.144 0.000 0.997 16 E CA 1.571 58.047 56.400 0.127 0.000 0.801 16 E CB 0.039 29.797 29.700 0.097 0.000 0.746 16 E HN 0.072 nan 8.360 nan 0.000 0.450 17 T N 0.678 115.303 114.554 0.118 0.000 2.788 17 T HA -0.116 4.234 4.350 0.000 0.000 0.268 17 T C 1.850 176.652 174.700 0.170 0.000 1.044 17 T CA 1.383 63.557 62.100 0.124 0.000 1.139 17 T CB -0.170 68.757 68.868 0.098 0.000 0.867 17 T HN 0.216 nan 8.240 nan 0.000 0.454 18 R N 0.844 121.453 120.500 0.182 0.000 2.073 18 R HA 0.022 4.362 4.340 0.000 0.000 0.229 18 R C 0.801 177.212 176.300 0.185 0.000 1.120 18 R CA 0.670 56.916 56.100 0.243 0.000 0.967 18 R CB -0.245 30.202 30.300 0.244 0.000 0.862 18 R HN 0.394 nan 8.270 nan 0.000 0.436 22 R N 0.904 121.241 120.500 -0.272 0.000 2.083 22 R HA -0.005 4.335 4.340 0.000 0.000 0.237 22 R C 2.278 178.405 176.300 -0.288 0.000 1.137 22 R CA 1.773 57.687 56.100 -0.310 0.000 0.951 22 R CB -0.335 29.848 30.300 -0.196 0.000 0.851 22 R HN 0.359 nan 8.270 nan 0.000 0.434 23 A N 1.090 123.765 122.820 -0.242 0.000 1.877 23 A HA -0.137 4.183 4.320 0.000 0.000 0.216 23 A C 2.180 179.706 177.584 -0.097 0.000 1.186 23 A CA 1.230 53.155 52.037 -0.187 0.000 0.620 23 A CB -0.509 18.432 19.000 -0.098 0.000 0.822 23 A HN 0.179 nan 8.150 nan 0.000 0.443 24 I N -0.609 119.909 120.570 -0.086 0.000 2.113 24 I HA -0.252 3.918 4.170 0.000 0.000 0.238 24 I C 2.466 178.502 176.117 -0.136 0.000 1.070 24 I CA 1.714 62.962 61.300 -0.086 0.000 1.332 24 I CB -0.293 37.660 38.000 -0.079 0.000 1.044 24 I HN 0.421 nan 8.210 nan 0.000 0.402 25 I N 0.222 120.639 120.570 -0.255 0.000 2.208 25 I HA -0.335 3.835 4.170 0.000 0.000 0.245 25 I C 2.630 178.655 176.117 -0.155 0.000 1.097 25 I CA 1.487 62.645 61.300 -0.237 0.000 1.363 25 I CB 0.041 37.810 38.000 -0.385 0.000 1.051 25 I HN 0.181 nan 8.210 nan 0.000 0.413 26 S N 0.778 116.379 115.700 -0.164 0.000 2.359 26 S HA -0.227 4.243 4.470 0.000 0.000 0.224 26 S C 1.795 176.366 174.600 -0.048 0.000 1.035 26 S CA 1.761 59.899 58.200 -0.103 0.000 1.018 26 S CB -0.559 62.569 63.200 -0.120 0.000 0.876 26 S HN 0.457 nan 8.310 nan 0.000 0.448 27 L N 2.183 123.385 121.223 -0.034 0.000 1.989 27 L HA -0.084 4.256 4.340 0.000 0.000 0.211 27 L C 2.201 179.074 176.870 0.005 0.000 1.071 27 L CA 1.767 56.613 54.840 0.010 0.000 0.749 27 L CB -0.690 41.389 42.059 0.034 0.000 0.890 27 L HN 0.140 nan 8.230 nan 0.000 0.431 28 R N -0.378 120.110 120.500 -0.020 0.000 2.103 28 R HA -0.200 4.140 4.340 0.000 0.000 0.242 28 R C 2.166 178.457 176.300 -0.014 0.000 1.142 28 R CA 1.975 58.063 56.100 -0.020 0.000 0.960 28 R CB -0.428 29.850 30.300 -0.037 0.000 0.858 28 R HN 0.557 nan 8.270 nan 0.000 0.439 29 E N 0.137 120.325 120.200 -0.021 0.000 2.072 29 E HA -0.153 4.197 4.350 0.000 0.000 0.191 29 E C 1.998 178.604 176.600 0.009 0.000 0.985 29 E CA 0.768 57.160 56.400 -0.013 0.000 0.801 29 E CB 0.092 29.779 29.700 -0.022 0.000 0.750 29 E HN 0.258 nan 8.360 nan 0.000 0.452 30 E N 0.736 120.952 120.200 0.027 0.000 2.085 30 E HA -0.189 4.161 4.350 0.000 0.000 0.194 30 E C 2.255 178.882 176.600 0.045 0.000 0.994 30 E CA 0.865 57.301 56.400 0.060 0.000 0.801 30 E CB -0.210 29.544 29.700 0.089 0.000 0.743 30 E HN 0.329 nan 8.360 nan 0.000 0.453 31 L N 0.700 121.941 121.223 0.029 0.000 2.093 31 L HA -0.164 4.176 4.340 0.000 0.000 0.208 31 L C 2.669 179.546 176.870 0.013 0.000 1.085 31 L CA 1.175 56.028 54.840 0.022 0.000 0.755 31 L CB -0.344 41.725 42.059 0.016 0.000 0.904 31 L HN 0.154 nan 8.230 nan 0.000 0.435 32 E N 0.444 120.644 120.200 0.001 0.000 2.051 32 E HA -0.257 4.093 4.350 0.000 0.000 0.192 32 E C 2.225 178.807 176.600 -0.030 0.000 0.991 32 E CA 1.252 57.643 56.400 -0.016 0.000 0.799 32 E CB 0.000 29.686 29.700 -0.024 0.000 0.748 32 E HN 0.451 nan 8.360 nan 0.000 0.449 33 A N 0.595 123.401 122.820 -0.023 0.000 1.902 33 A HA -0.148 4.172 4.320 0.000 0.000 0.217 33 A C 2.416 180.036 177.584 0.061 0.000 1.181 33 A CA 1.521 53.529 52.037 -0.047 0.000 0.623 33 A CB -0.783 18.229 19.000 0.019 0.000 0.818 33 A HN 0.227 nan 8.150 nan 0.000 0.443 34 V N 0.718 120.686 119.914 0.091 0.000 2.231 34 V HA -0.321 3.799 4.120 0.000 0.000 0.248 34 V C 2.473 178.613 176.094 0.077 0.000 1.054 34 V CA 2.551 64.911 62.300 0.100 0.000 1.015 34 V CB -0.863 30.990 31.823 0.049 0.000 0.638 34 V HN 0.643 nan 8.190 nan 0.000 0.444 35 D N -0.090 120.330 120.400 0.033 0.000 2.106 35 D HA -0.162 4.478 4.640 0.000 0.000 0.191 35 D C 2.090 178.396 176.300 0.010 0.000 0.997 35 D CA 1.636 55.646 54.000 0.017 0.000 0.834 35 D CB -0.243 40.557 40.800 0.000 0.000 0.956 35 D HN 0.386 nan 8.370 nan 0.000 0.448 36 L N -0.707 120.498 121.223 -0.030 0.000 2.017 36 L HA -0.212 4.128 4.340 0.000 0.000 0.208 36 L C 2.580 179.429 176.870 -0.036 0.000 1.073 36 L CA 1.031 55.826 54.840 -0.075 0.000 0.745 36 L CB -0.695 41.261 42.059 -0.171 0.000 0.894 36 L HN 0.113 nan 8.230 nan 0.000 0.432 37 Y N 0.200 120.502 120.300 0.002 0.000 2.256 37 Y HA -0.234 4.316 4.550 -0.000 0.000 0.288 37 Y C 2.660 178.561 175.900 0.003 0.000 1.155 37 Y CA 1.117 59.220 58.100 0.004 0.000 1.203 37 Y CB -0.584 37.877 38.460 0.002 0.000 0.980 37 Y HN 0.264 nan 8.280 nan 0.000 0.530 38 N N 0.082 118.878 118.700 0.161 0.000 2.171 38 N HA -0.135 4.605 4.740 0.000 0.000 0.184 38 N C 1.598 177.145 175.510 0.061 0.000 1.021 38 N CA 1.220 54.324 53.050 0.090 0.000 0.854 38 N CB -0.054 38.471 38.487 0.063 0.000 0.994 38 N HN 0.487 nan 8.380 nan 0.000 0.426 39 Q N 0.112 119.941 119.800 0.048 0.000 2.119 39 Q HA -0.002 4.338 4.340 0.000 0.000 0.201 39 Q C 2.109 178.132 176.000 0.038 0.000 0.972 39 Q CA 0.934 56.755 55.803 0.031 0.000 0.847 39 Q CB 0.008 28.754 28.738 0.014 0.000 0.903 39 Q HN 0.295 nan 8.270 nan 0.000 0.433 40 R N 0.105 120.639 120.500 0.056 0.000 2.066 40 R HA -0.100 4.240 4.340 0.000 0.000 0.232 40 R C 2.389 178.729 176.300 0.066 0.000 1.131 40 R CA 1.217 57.356 56.100 0.064 0.000 0.955 40 R CB -0.532 29.822 30.300 0.090 0.000 0.851 40 R HN 0.066 nan 8.270 nan 0.000 0.432 41 V N 2.209 122.171 119.914 0.080 0.000 2.250 41 V HA -0.349 3.771 4.120 0.000 0.000 0.250 41 V C 2.212 178.328 176.094 0.036 0.000 1.060 41 V CA 2.159 64.491 62.300 0.053 0.000 1.030 41 V CB -0.669 31.182 31.823 0.047 0.000 0.643 41 V HN 0.425 nan 8.190 nan 0.000 0.445 42 N N 0.332 119.052 118.700 0.033 0.000 2.166 42 N HA -0.120 4.620 4.740 0.000 0.000 0.186 42 N C 1.583 177.105 175.510 0.020 0.000 1.019 42 N CA 1.898 54.962 53.050 0.023 0.000 0.856 42 N CB -0.175 38.324 38.487 0.020 0.000 0.993 42 N HN 0.483 nan 8.380 nan 0.000 0.426 43 A N -0.450 122.384 122.820 0.023 0.000 2.178 43 A HA 0.142 4.462 4.320 0.000 0.000 0.211 43 A C 1.278 178.874 177.584 0.020 0.000 1.157 43 A CA -0.192 51.856 52.037 0.019 0.000 0.780 43 A CB -0.651 18.359 19.000 0.017 0.000 0.828 43 A HN 0.405 nan 8.150 nan 0.000 0.476 44 C N 0.692 120.007 119.300 0.025 0.000 2.703 44 C HA 0.246 4.706 4.460 0.000 0.000 0.411 44 C C 1.670 176.670 174.990 0.017 0.000 1.290 44 C CA -0.016 59.016 59.018 0.025 0.000 2.054 44 C CB 0.130 27.888 27.740 0.031 0.000 2.732 44 C HN 0.563 nan 8.230 nan 0.000 0.650 45 K N 1.653 122.062 120.400 0.015 0.000 2.286 45 K HA 0.096 4.416 4.320 0.000 0.000 0.203 45 K C 0.456 177.062 176.600 0.010 0.000 1.078 45 K CA 0.200 56.494 56.287 0.011 0.000 0.957 45 K CB -0.502 32.003 32.500 0.010 0.000 1.018 45 K HN 0.740 nan 8.250 nan 0.000 0.484 46 D N 2.584 122.990 120.400 0.011 0.000 2.358 46 D HA -0.002 4.638 4.640 0.000 0.000 0.258 46 D C 0.487 176.791 176.300 0.008 0.000 1.223 46 D CA 0.266 54.271 54.000 0.008 0.000 0.886 46 D CB 1.034 41.839 40.800 0.009 0.000 1.120 46 D HN 0.009 nan 8.370 nan 0.000 0.482 47 K N 3.131 123.534 120.400 0.004 0.000 2.063 47 K HA -0.231 4.089 4.320 0.000 0.000 0.208 47 K C 1.762 178.361 176.600 -0.001 0.000 1.048 47 K CA 1.371 57.659 56.287 0.002 0.000 0.928 47 K CB 0.078 32.578 32.500 0.000 0.000 0.713 47 K HN 0.506 nan 8.250 nan 0.000 0.442 48 E N 1.133 121.331 120.200 -0.004 0.000 2.051 48 E HA -0.214 4.136 4.350 0.000 0.000 0.192 48 E C 1.984 178.579 176.600 -0.008 0.000 0.991 48 E CA 0.888 57.282 56.400 -0.010 0.000 0.799 48 E CB -0.067 29.627 29.700 -0.011 0.000 0.748 48 E HN 0.122 nan 8.360 nan 0.000 0.449 49 L N 1.484 122.709 121.223 0.002 0.000 2.046 49 L HA -0.144 4.196 4.340 0.000 0.000 0.208 49 L C 2.263 179.141 176.870 0.013 0.000 1.077 49 L CA 2.086 56.933 54.840 0.011 0.000 0.747 49 L CB -0.652 41.420 42.059 0.022 0.000 0.896 49 L HN 0.093 nan 8.230 nan 0.000 0.432 50 K N -0.856 119.552 120.400 0.013 0.000 2.063 50 K HA -0.185 4.135 4.320 0.000 0.000 0.208 50 K C 1.984 178.585 176.600 0.003 0.000 1.048 50 K CA 1.450 57.745 56.287 0.015 0.000 0.928 50 K CB -0.227 32.281 32.500 0.013 0.000 0.713 50 K HN 0.447 nan 8.250 nan 0.000 0.442 51 A N 1.251 124.068 122.820 -0.004 0.000 1.877 51 A HA -0.129 4.191 4.320 0.000 0.000 0.216 51 A C 2.087 179.663 177.584 -0.014 0.000 1.186 51 A CA 1.530 53.562 52.037 -0.008 0.000 0.620 51 A CB -0.610 18.381 19.000 -0.014 0.000 0.822 51 A HN 0.350 nan 8.150 nan 0.000 0.443 52 I N -0.319 120.229 120.570 -0.036 0.000 2.264 52 I HA -0.289 3.881 4.170 0.000 0.000 0.248 52 I C 2.300 178.366 176.117 -0.086 0.000 1.111 52 I CA 1.252 62.517 61.300 -0.060 0.000 1.382 52 I CB -0.361 37.610 38.000 -0.049 0.000 1.060 52 I HN 0.311 nan 8.210 nan 0.000 0.418 53 L N 0.279 121.454 121.223 -0.080 0.000 2.131 53 L HA -0.076 4.264 4.340 0.000 0.000 0.206 53 L C 2.777 179.500 176.870 -0.246 0.000 1.087 53 L CA 1.046 55.781 54.840 -0.174 0.000 0.767 53 L CB -0.639 41.460 42.059 0.067 0.000 0.917 53 L HN 0.169 nan 8.230 nan 0.000 0.441 54 A N -1.034 121.730 122.820 -0.093 0.000 2.067 54 A HA -0.227 4.093 4.320 0.000 0.000 0.219 54 A C 2.239 179.765 177.584 -0.096 0.000 1.158 54 A CA 1.333 53.327 52.037 -0.072 0.000 0.661 54 A CB -0.753 18.234 19.000 -0.021 0.000 0.801 54 A HN 0.518 nan 8.150 nan 0.000 0.452 55 H N 0.456 119.415 119.070 -0.185 0.000 2.294 55 H HA -0.072 4.484 4.556 0.000 0.000 0.306 55 H C 1.735 176.925 175.328 -0.229 0.000 1.065 55 H CA 1.663 57.614 56.048 -0.163 0.000 1.343 55 H CB -0.257 29.430 29.762 -0.126 0.000 1.396 55 H HN 0.372 nan 8.280 nan 0.000 0.506 56 N N 1.323 119.901 118.700 -0.202 0.000 2.060 56 N HA -0.196 4.545 4.740 0.000 0.000 0.195 56 N C 2.234 177.460 175.510 -0.473 0.000 1.028 56 N CA 1.295 54.100 53.050 -0.407 0.000 0.861 56 N CB -0.697 37.374 38.487 -0.692 0.000 1.029 56 N HN 0.412 nan 8.380 nan 0.000 0.428 57 R N 0.716 120.888 120.500 -0.547 0.000 2.103 57 R HA -0.143 4.197 4.340 0.000 0.000 0.242 57 R C 0.706 176.918 176.300 -0.146 0.000 1.142 57 R CA 1.739 57.731 56.100 -0.180 0.000 0.960 57 R CB -0.068 30.186 30.300 -0.077 0.000 0.858 57 R HN 0.165 nan 8.270 nan 0.000 0.439 58 D N 0.031 120.303 120.400 -0.212 0.000 2.234 58 D HA -0.078 4.562 4.640 0.000 0.000 0.205 58 D C 1.589 177.741 176.300 -0.246 0.000 0.962 58 D CA 0.803 54.691 54.000 -0.187 0.000 0.855 58 D CB 0.004 40.703 40.800 -0.169 0.000 0.951 58 D HN 0.407 nan 8.370 nan 0.000 0.500 59 E N 0.733 120.718 120.200 -0.357 0.000 2.204 59 E HA -0.124 4.226 4.350 0.000 0.000 0.194 59 E C 1.507 177.748 176.600 -0.598 0.000 0.989 59 E CA 0.618 56.758 56.400 -0.434 0.000 0.824 59 E CB 0.103 29.539 29.700 -0.440 0.000 0.756 59 E HN 0.319 nan 8.360 nan 0.000 0.477 60 E N 1.014 120.985 120.200 -0.383 0.000 2.274 60 E HA -0.088 4.262 4.350 0.000 0.000 0.194 60 E C 1.666 178.183 176.600 -0.138 0.000 0.996 60 E CA 0.495 56.733 56.400 -0.270 0.000 0.840 60 E CB -0.035 29.664 29.700 -0.001 0.000 0.772 60 E HN 0.260 nan 8.360 nan 0.000 0.491 61 K N 0.964 121.286 120.400 -0.129 0.000 2.097 61 K HA -0.148 4.172 4.320 0.000 0.000 0.206 61 K C 2.169 178.744 176.600 -0.041 0.000 1.049 61 K CA 1.094 57.344 56.287 -0.060 0.000 0.933 61 K CB 0.020 32.486 32.500 -0.056 0.000 0.717 61 K HN 0.140 nan 8.250 nan 0.000 0.442 62 E N 0.884 121.024 120.200 -0.100 0.000 2.047 62 E HA -0.192 4.158 4.350 0.000 0.000 0.191 62 E C 1.709 178.374 176.600 0.110 0.000 0.987 62 E CA 1.124 57.518 56.400 -0.010 0.000 0.799 62 E CB -0.024 29.657 29.700 -0.030 0.000 0.752 62 E HN 0.516 nan 8.360 nan 0.000 0.449 63 H N 0.033 119.110 119.070 0.012 0.000 2.289 63 H HA -0.142 4.414 4.556 -0.000 0.000 0.296 63 H C 2.221 177.565 175.328 0.026 0.000 1.091 63 H CA 0.914 56.971 56.048 0.016 0.000 1.274 63 H CB -0.092 29.677 29.762 0.011 0.000 1.364 63 H HN 0.308 nan 8.280 nan 0.000 0.490 64 A N 1.865 124.774 122.820 0.147 0.000 1.883 64 A HA -0.052 4.269 4.320 0.000 0.000 0.217 64 A C 1.835 179.480 177.584 0.102 0.000 1.186 64 A CA 0.950 53.047 52.037 0.100 0.000 0.624 64 A CB -0.882 18.158 19.000 0.067 0.000 0.822 64 A HN 0.456 nan 8.150 nan 0.000 0.444 68 L N 1.727 123.071 121.223 0.201 0.000 2.043 68 L HA -0.192 4.148 4.340 0.000 0.000 0.212 68 L C 2.308 179.308 176.870 0.217 0.000 1.075 68 L CA 2.766 57.740 54.840 0.223 0.000 0.752 68 L CB -0.493 41.659 42.059 0.155 0.000 0.891 68 L HN 0.453 nan 8.230 nan 0.000 0.432 69 E N -1.889 118.423 120.200 0.187 0.000 2.107 69 E HA -0.281 4.069 4.350 0.000 0.000 0.191 69 E C 2.157 178.853 176.600 0.159 0.000 0.982 69 E CA 1.251 57.738 56.400 0.144 0.000 0.809 69 E CB -0.694 29.079 29.700 0.122 0.000 0.756 69 E HN 0.463 nan 8.360 nan 0.000 0.459 70 W N 0.786 122.123 121.300 0.063 0.000 2.338 70 W HA -0.123 4.537 4.660 0.000 0.000 0.304 70 W C 1.712 178.273 176.519 0.069 0.000 1.212 70 W CA 1.972 59.350 57.345 0.054 0.000 1.264 70 W CB -0.165 29.319 29.460 0.039 0.000 1.142 70 W HN 0.091 nan 8.180 nan 0.000 0.512 71 I N 0.411 121.188 120.570 0.345 0.000 2.208 71 I HA -0.338 3.832 4.170 0.000 0.000 0.245 71 I C 2.789 178.937 176.117 0.051 0.000 1.097 71 I CA 1.732 63.154 61.300 0.203 0.000 1.363 71 I CB -0.732 37.474 38.000 0.344 0.000 1.051 71 I HN 0.000 nan 8.210 nan 0.000 0.413 72 R N 1.350 121.914 120.500 0.107 0.000 2.096 72 R HA -0.148 4.192 4.340 0.000 0.000 0.235 72 R C 2.335 178.601 176.300 -0.057 0.000 1.127 72 R CA 1.392 57.528 56.100 0.059 0.000 0.968 72 R CB -0.091 30.219 30.300 0.018 0.000 0.861 72 R HN 0.309 nan 8.270 nan 0.000 0.440 73 R N -0.940 119.465 120.500 -0.159 0.000 2.237 73 R HA -0.037 4.303 4.340 0.000 0.000 0.219 73 R C 1.745 177.880 176.300 -0.275 0.000 1.080 73 R CA 1.006 56.980 56.100 -0.210 0.000 0.995 73 R CB 0.054 30.212 30.300 -0.236 0.000 0.875 73 R HN 0.273 nan 8.270 nan 0.000 0.462 74 C N -0.188 118.884 119.300 -0.381 0.000 3.038 74 C HA 0.184 4.644 4.460 0.000 0.000 0.279 74 C C 0.185 175.075 174.990 -0.166 0.000 1.276 74 C CA -0.617 58.186 59.018 -0.359 0.000 1.697 74 C CB -0.295 27.048 27.740 -0.660 0.000 2.032 74 C HN 0.259 nan 8.230 nan 0.000 0.636 75 D N 0.202 120.552 120.400 -0.084 0.000 2.336 75 D HA 0.237 4.877 4.640 0.000 0.000 0.248 75 D C -2.148 174.181 176.300 0.049 0.000 1.326 75 D CA -1.239 52.765 54.000 0.006 0.000 0.973 75 D CB 1.712 42.551 40.800 0.064 0.000 1.255 75 D HN -0.077 nan 8.370 nan 0.000 0.558 76 P HA -0.016 nan 4.420 nan 0.000 0.217 76 P C 1.146 178.481 177.300 0.059 0.000 1.151 76 P CA 0.981 64.097 63.100 0.027 0.000 0.828 76 P CB 0.351 32.057 31.700 0.010 0.000 0.788 77 A N -1.435 121.432 122.820 0.078 0.000 1.969 77 A HA -0.180 4.140 4.320 0.000 0.000 0.218 77 A C 2.037 179.739 177.584 0.197 0.000 1.169 77 A CA 1.170 53.270 52.037 0.104 0.000 0.635 77 A CB -1.659 17.390 19.000 0.081 0.000 0.810 77 A HN 0.078 nan 8.150 nan 0.000 0.445 78 F N 0.878 120.829 119.950 0.001 0.000 2.234 78 F HA -0.026 4.501 4.527 -0.000 0.000 0.296 78 F C 1.825 177.634 175.800 0.014 0.000 1.089 78 F CA 1.180 59.186 58.000 0.010 0.000 1.343 78 F CB -0.525 38.478 39.000 0.005 0.000 1.040 78 F HN 0.399 nan 8.300 nan 0.000 0.498 79 D N 0.121 120.565 120.400 0.073 0.000 2.144 79 D HA -0.225 4.415 4.640 0.000 0.000 0.199 79 D C 2.267 178.542 176.300 -0.042 0.000 0.984 79 D CA 1.438 55.418 54.000 -0.034 0.000 0.834 79 D CB -0.264 40.532 40.800 -0.006 0.000 0.955 79 D HN 0.275 nan 8.370 nan 0.000 0.465 80 K N 0.044 120.446 120.400 0.004 0.000 2.032 80 K HA -0.186 4.134 4.320 0.000 0.000 0.209 80 K C 1.838 178.435 176.600 -0.005 0.000 1.048 80 K CA 1.365 57.654 56.287 0.003 0.000 0.927 80 K CB 0.017 32.534 32.500 0.029 0.000 0.712 80 K HN 0.072 nan 8.250 nan 0.000 0.441 81 E N 0.932 121.143 120.200 0.020 0.000 2.072 81 E HA -0.151 4.199 4.350 0.000 0.000 0.191 81 E C 2.214 178.817 176.600 0.005 0.000 0.985 81 E CA 0.916 57.359 56.400 0.072 0.000 0.801 81 E CB -0.237 29.549 29.700 0.144 0.000 0.750 81 E HN 0.386 nan 8.360 nan 0.000 0.452 82 L N 0.658 121.761 121.223 -0.200 0.000 2.083 82 L HA -0.169 4.171 4.340 0.000 0.000 0.209 82 L C 2.441 179.258 176.870 -0.090 0.000 1.083 82 L CA 1.153 55.867 54.840 -0.211 0.000 0.752 82 L CB -0.348 41.501 42.059 -0.351 0.000 0.899 82 L HN 0.031 nan 8.230 nan 0.000 0.433 83 K N -0.076 120.281 120.400 -0.071 0.000 2.103 83 K HA -0.185 4.135 4.320 0.000 0.000 0.207 83 K C 1.685 178.232 176.600 -0.088 0.000 1.048 83 K CA 1.528 57.786 56.287 -0.048 0.000 0.930 83 K CB -0.070 32.405 32.500 -0.042 0.000 0.716 83 K HN 0.228 nan 8.250 nan 0.000 0.444 84 D N -1.261 119.052 120.400 -0.144 0.000 2.194 84 D HA -0.081 4.559 4.640 0.000 0.000 0.204 84 D C 1.262 177.218 176.300 -0.574 0.000 0.964 84 D CA 1.226 55.002 54.000 -0.374 0.000 0.846 84 D CB 0.175 40.689 40.800 -0.476 0.000 0.962 84 D HN 0.289 nan 8.370 nan 0.000 0.490 85 Y N -0.402 119.857 120.300 -0.067 0.000 2.607 85 Y HA 0.197 4.747 4.550 0.000 0.000 0.276 85 Y C 0.963 176.797 175.900 -0.111 0.000 1.117 85 Y CA -0.476 57.578 58.100 -0.077 0.000 1.273 85 Y CB 0.441 38.853 38.460 -0.080 0.000 1.282 85 Y HN -0.202 nan 8.280 nan 0.000 0.514 86 L N 1.433 122.636 121.223 -0.034 0.000 2.456 86 L HA -0.027 4.313 4.340 0.000 0.000 0.272 86 L C -0.157 176.642 176.870 -0.119 0.000 1.189 86 L CA 0.559 55.249 54.840 -0.249 0.000 0.846 86 L CB -0.618 41.184 42.059 -0.428 0.000 1.111 86 L HN 0.495 nan 8.230 nan 0.000 0.475 87 F N -0.317 119.635 119.950 0.003 0.000 3.058 87 F HA -0.241 4.286 4.527 -0.000 0.000 0.295 87 F C 0.943 176.739 175.800 -0.007 0.000 0.875 87 F CA 0.815 58.812 58.000 -0.005 0.000 1.150 87 F CB -2.379 36.613 39.000 -0.013 0.000 1.175 87 F HN 0.622 nan 8.300 nan 0.000 0.599 88 T N -2.833 111.780 114.554 0.098 0.000 2.870 88 T HA 0.689 5.039 4.350 0.000 0.000 0.277 88 T C 0.827 175.558 174.700 0.050 0.000 1.000 88 T CA 0.022 62.158 62.100 0.061 0.000 0.982 88 T CB 2.092 70.975 68.868 0.025 0.000 1.249 88 T HN 0.144 nan 8.240 nan 0.000 0.589 89 N N -1.707 117.014 118.700 0.035 0.000 2.118 89 N HA 0.133 4.873 4.740 0.000 0.000 0.226 89 N C -0.172 175.353 175.510 0.024 0.000 1.305 89 N CA -0.638 52.430 53.050 0.030 0.000 0.890 89 N CB -0.054 38.449 38.487 0.028 0.000 1.118 89 N HN 0.773 nan 8.380 nan 0.000 0.511 90 K N 0.512 120.926 120.400 0.023 0.000 2.132 90 K HA 0.461 4.781 4.320 0.000 0.000 0.240 90 K C -2.325 174.296 176.600 0.034 0.000 1.036 90 K CA -1.501 54.799 56.287 0.022 0.000 0.888 90 K CB -0.541 31.966 32.500 0.012 0.000 1.071 90 K HN -0.105 nan 8.250 nan 0.000 0.502 91 P HA 0.064 nan 4.420 nan 0.000 0.275 91 P C 0.194 177.538 177.300 0.073 0.000 1.227 91 P CA -0.392 62.732 63.100 0.041 0.000 0.781 91 P CB 0.402 32.121 31.700 0.031 0.000 0.906 92 I N 1.209 121.823 120.570 0.072 0.000 2.296 92 I HA -0.031 4.139 4.170 0.000 0.000 0.242 92 I C 1.461 177.629 176.117 0.086 0.000 1.087 92 I CA 0.546 61.910 61.300 0.108 0.000 1.393 92 I CB -2.012 36.005 38.000 0.030 0.000 1.093 92 I HN 0.412 nan 8.210 nan 0.000 0.421 93 A N 0.000 122.840 122.820 0.033 0.000 2.254 93 A HA 0.000 4.320 4.320 0.000 0.000 0.244 93 A CA 0.000 52.049 52.037 0.020 0.000 0.836 93 A CB 0.000 19.013 19.000 0.022 0.000 0.831 93 A HN 0.000 nan 8.150 nan 0.000 0.486