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 1cqn_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV AILGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFL 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 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.321 55.300 0.034 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 R N 1.695 122.194 120.500 -0.002 0.000 2.854 2 R HA 0.748 5.087 4.340 -0.001 0.000 0.271 2 R C -0.766 175.367 176.300 -0.279 0.000 0.996 2 R CA -1.186 54.806 56.100 -0.180 0.000 0.961 2 R CB 2.713 32.834 30.300 -0.298 0.000 1.182 2 R HN 0.657 nan 8.270 nan 0.000 0.479 3 R N 1.967 122.243 120.500 -0.374 0.000 2.312 3 R HA 0.329 4.669 4.340 -0.001 0.000 0.311 3 R C -1.285 174.758 176.300 -0.428 0.000 1.004 3 R CA -0.160 55.787 56.100 -0.255 0.000 0.902 3 R CB 0.628 30.861 30.300 -0.111 0.000 1.073 3 R HN 0.537 nan 8.270 nan 0.000 0.457 4 Y N 0.992 121.280 120.300 -0.021 0.000 2.634 4 Y HA 0.336 4.886 4.550 -0.001 0.000 0.340 4 Y C -0.380 175.468 175.900 -0.087 0.000 1.058 4 Y CA -0.947 57.132 58.100 -0.034 0.000 1.081 4 Y CB 2.196 40.627 38.460 -0.049 0.000 1.295 4 Y HN 0.480 nan 8.280 nan 0.000 0.487 5 E N 1.098 121.364 120.200 0.109 0.000 2.155 5 E HA 0.486 4.835 4.350 -0.001 0.000 0.264 5 E C -1.541 175.002 176.600 -0.094 0.000 0.886 5 E CA -0.655 55.680 56.400 -0.107 0.000 0.752 5 E CB 1.980 31.745 29.700 0.107 0.000 1.133 5 E HN 0.261 nan 8.360 nan 0.000 0.414 6 V N 4.367 124.155 119.914 -0.210 0.000 2.333 6 V HA 0.191 4.310 4.120 -0.001 0.000 0.274 6 V C -0.099 175.982 176.094 -0.021 0.000 1.028 6 V CA -0.831 61.405 62.300 -0.106 0.000 0.851 6 V CB 0.785 32.519 31.823 -0.148 0.000 1.000 6 V HN 0.589 nan 8.190 nan 0.000 0.456 7 N N 5.929 124.654 118.700 0.041 0.000 2.457 7 N HA 0.522 5.261 4.740 -0.001 0.000 0.250 7 N C -0.812 174.714 175.510 0.027 0.000 0.982 7 N CA -0.196 52.929 53.050 0.125 0.000 0.941 7 N CB 2.214 40.815 38.487 0.190 0.000 1.120 7 N HN 0.545 nan 8.380 nan 0.000 0.505 8 I N 2.142 122.736 120.570 0.040 0.000 2.389 8 I HA 0.273 4.442 4.170 -0.001 0.000 0.288 8 I C -0.191 175.823 176.117 -0.173 0.000 0.999 8 I CA -0.946 60.329 61.300 -0.042 0.000 1.129 8 I CB 1.906 39.935 38.000 0.049 0.000 1.288 8 I HN -0.027 nan 8.210 nan 0.000 0.444 9 V N 7.516 127.244 119.914 -0.310 0.000 2.370 9 V HA 0.434 4.553 4.120 -0.001 0.000 0.279 9 V C 0.169 176.153 176.094 -0.182 0.000 1.029 9 V CA -0.415 61.601 62.300 -0.474 0.000 0.870 9 V CB 1.428 32.851 31.823 -0.666 0.000 0.984 9 V HN 0.495 nan 8.190 nan 0.000 0.451 10 L N 3.126 124.318 121.223 -0.052 0.000 2.332 10 L HA 0.551 4.890 4.340 -0.001 0.000 0.269 10 L C 0.581 177.477 176.870 0.043 0.000 1.016 10 L CA -0.929 53.926 54.840 0.025 0.000 0.809 10 L CB 1.217 43.334 42.059 0.097 0.000 1.280 10 L HN 0.549 nan 8.230 nan 0.000 0.447 11 N N 3.200 121.910 118.700 0.016 0.000 2.301 11 N HA -0.049 4.690 4.740 -0.001 0.000 0.267 11 N C -1.709 173.819 175.510 0.029 0.000 1.304 11 N CA -0.782 52.276 53.050 0.013 0.000 0.851 11 N CB 0.883 39.367 38.487 -0.006 0.000 1.070 11 N HN 0.357 nan 8.380 nan 0.000 0.483 12 P HA -0.011 nan 4.420 nan 0.000 0.237 12 P C -0.282 177.027 177.300 0.015 0.000 1.178 12 P CA 0.686 63.836 63.100 0.083 0.000 0.766 12 P CB 0.357 32.127 31.700 0.115 0.000 0.876 13 N N 0.025 118.720 118.700 -0.008 0.000 2.279 13 N HA 0.155 4.895 4.740 -0.001 0.000 0.226 13 N C 0.418 175.898 175.510 -0.050 0.000 1.126 13 N CA -0.026 53.010 53.050 -0.022 0.000 0.846 13 N CB 0.500 38.982 38.487 -0.007 0.000 1.050 13 N HN 0.272 nan 8.380 nan 0.000 0.502 14 L N 1.376 122.546 121.223 -0.089 0.000 2.395 14 L HA 0.148 4.487 4.340 -0.001 0.000 0.269 14 L C 0.794 177.592 176.870 -0.121 0.000 1.133 14 L CA -0.703 54.076 54.840 -0.102 0.000 0.812 14 L CB 0.581 42.567 42.059 -0.122 0.000 1.125 14 L HN 0.112 nan 8.230 nan 0.000 0.452 15 D N 1.166 121.516 120.400 -0.084 0.000 2.447 15 D HA 0.040 4.679 4.640 -0.001 0.000 0.265 15 D C 0.660 176.910 176.300 -0.084 0.000 1.250 15 D CA -0.434 53.522 54.000 -0.074 0.000 1.046 15 D CB 0.530 41.303 40.800 -0.045 0.000 1.095 15 D HN 0.314 nan 8.370 nan 0.000 0.555 16 Q N -0.141 119.623 119.800 -0.061 0.000 1.993 16 Q HA -0.166 4.174 4.340 -0.001 0.000 0.202 16 Q C 2.097 178.074 176.000 -0.038 0.000 0.984 16 Q CA 1.753 57.526 55.803 -0.050 0.000 0.837 16 Q CB -1.109 27.612 28.738 -0.029 0.000 0.902 16 Q HN 0.631 nan 8.270 nan 0.000 0.423 17 S N 0.549 116.232 115.700 -0.028 0.000 2.368 17 S HA -0.250 4.219 4.470 -0.001 0.000 0.226 17 S C 1.956 176.543 174.600 -0.021 0.000 1.044 17 S CA 1.827 60.016 58.200 -0.019 0.000 1.062 17 S CB -0.041 63.150 63.200 -0.015 0.000 0.931 17 S HN 0.398 nan 8.310 nan 0.000 0.440 18 Q N 0.114 119.895 119.800 -0.031 0.000 2.084 18 Q HA -0.118 4.221 4.340 -0.001 0.000 0.202 18 Q C 2.342 178.321 176.000 -0.035 0.000 0.978 18 Q CA 1.757 57.541 55.803 -0.032 0.000 0.844 18 Q CB -0.467 28.248 28.738 -0.038 0.000 0.898 18 Q HN 0.729 nan 8.270 nan 0.000 0.426 19 L N -1.793 119.394 121.223 -0.060 0.000 2.201 19 L HA 0.116 4.455 4.340 -0.001 0.000 0.212 19 L C 2.133 179.000 176.870 -0.005 0.000 1.105 19 L CA 1.808 56.613 54.840 -0.059 0.000 0.775 19 L CB -0.916 41.050 42.059 -0.155 0.000 0.913 19 L HN -0.032 nan 8.230 nan 0.000 0.440 20 A N 0.173 122.991 122.820 -0.004 0.000 1.930 20 A HA -0.067 4.253 4.320 -0.001 0.000 0.217 20 A C 2.257 179.855 177.584 0.023 0.000 1.175 20 A CA 1.654 53.702 52.037 0.018 0.000 0.627 20 A CB -0.827 18.179 19.000 0.011 0.000 0.815 20 A HN 0.463 nan 8.150 nan 0.000 0.443 21 L N -0.232 120.997 121.223 0.010 0.000 2.056 21 L HA -0.097 4.242 4.340 -0.001 0.000 0.207 21 L C 2.108 178.988 176.870 0.017 0.000 1.078 21 L CA 2.087 56.934 54.840 0.011 0.000 0.749 21 L CB -0.530 41.530 42.059 0.002 0.000 0.901 21 L HN 0.310 nan 8.230 nan 0.000 0.433 22 E N 0.247 120.458 120.200 0.018 0.000 2.077 22 E HA -0.211 4.138 4.350 -0.001 0.000 0.193 22 E C 2.154 178.784 176.600 0.049 0.000 0.989 22 E CA 1.238 57.654 56.400 0.026 0.000 0.800 22 E CB -0.235 29.481 29.700 0.027 0.000 0.746 22 E HN 0.571 nan 8.360 nan 0.000 0.452 23 K N 0.587 121.033 120.400 0.076 0.000 2.148 23 K HA -0.154 4.165 4.320 -0.001 0.000 0.204 23 K C 2.113 178.766 176.600 0.089 0.000 1.050 23 K CA 1.100 57.460 56.287 0.122 0.000 0.942 23 K CB 0.009 32.590 32.500 0.136 0.000 0.724 23 K HN -0.051 nan 8.250 nan 0.000 0.446 24 E N 1.641 121.874 120.200 0.056 0.000 2.047 24 E HA -0.104 4.245 4.350 -0.001 0.000 0.191 24 E C 1.721 178.335 176.600 0.025 0.000 0.987 24 E CA 1.128 57.552 56.400 0.040 0.000 0.799 24 E CB -0.144 29.573 29.700 0.028 0.000 0.752 24 E HN 0.221 nan 8.360 nan 0.000 0.449 25 I N 0.265 120.845 120.570 0.016 0.000 2.226 25 I HA -0.255 3.915 4.170 -0.001 0.000 0.245 25 I C 2.293 178.402 176.117 -0.013 0.000 1.100 25 I CA 0.995 62.297 61.300 0.004 0.000 1.374 25 I CB -0.288 37.712 38.000 -0.000 0.000 1.057 25 I HN 0.154 nan 8.210 nan 0.000 0.413 26 I N 0.126 120.681 120.570 -0.026 0.000 2.179 26 I HA -0.286 3.883 4.170 -0.001 0.000 0.242 26 I C 2.693 178.742 176.117 -0.113 0.000 1.088 26 I CA 1.127 62.368 61.300 -0.099 0.000 1.357 26 I CB -0.454 37.471 38.000 -0.126 0.000 1.051 26 I HN 0.301 nan 8.210 nan 0.000 0.409 27 Q N 0.836 120.616 119.800 -0.034 0.000 2.096 27 Q HA -0.214 4.125 4.340 -0.001 0.000 0.204 27 Q C 2.340 178.336 176.000 -0.007 0.000 0.982 27 Q CA 1.735 57.535 55.803 -0.005 0.000 0.850 27 Q CB -0.373 28.395 28.738 0.051 0.000 0.901 27 Q HN 0.550 nan 8.270 nan 0.000 0.422 28 R N 0.192 120.694 120.500 0.003 0.000 2.073 28 R HA -0.064 4.276 4.340 -0.001 0.000 0.234 28 R C 2.368 178.686 176.300 0.031 0.000 1.134 28 R CA 1.217 57.325 56.100 0.013 0.000 0.952 28 R CB -0.557 29.751 30.300 0.013 0.000 0.850 28 R HN 0.229 nan 8.270 nan 0.000 0.433 29 A N 1.726 124.568 122.820 0.037 0.000 1.873 29 A HA -0.179 4.140 4.320 -0.001 0.000 0.218 29 A C 2.259 179.936 177.584 0.155 0.000 1.193 29 A CA 1.399 53.510 52.037 0.122 0.000 0.629 29 A CB -0.776 18.241 19.000 0.028 0.000 0.826 29 A HN 0.187 nan 8.150 nan 0.000 0.447 30 L N -0.759 120.464 121.223 0.001 0.000 2.013 30 L HA -0.281 4.058 4.340 -0.001 0.000 0.212 30 L C 2.699 179.598 176.870 0.048 0.000 1.073 30 L CA 2.102 56.930 54.840 -0.019 0.000 0.753 30 L CB -0.790 41.201 42.059 -0.113 0.000 0.890 30 L HN 0.515 nan 8.230 nan 0.000 0.432 31 E N -0.183 120.036 120.200 0.032 0.000 2.077 31 E HA -0.245 4.104 4.350 -0.001 0.000 0.193 31 E C 1.890 178.502 176.600 0.020 0.000 0.989 31 E CA 1.399 57.814 56.400 0.026 0.000 0.800 31 E CB -0.229 29.480 29.700 0.014 0.000 0.746 31 E HN 0.418 nan 8.360 nan 0.000 0.452 32 N N 0.165 118.878 118.700 0.022 0.000 2.149 32 N HA -0.180 4.559 4.740 -0.001 0.000 0.188 32 N C 0.789 176.194 175.510 -0.175 0.000 1.019 32 N CA 1.068 54.072 53.050 -0.076 0.000 0.857 32 N CB -0.069 38.363 38.487 -0.092 0.000 0.997 32 N HN 0.138 nan 8.380 nan 0.000 0.426 33 Y N -0.396 119.879 120.300 -0.042 0.000 2.537 33 Y HA 0.296 4.845 4.550 -0.001 0.000 0.303 33 Y C 1.545 177.427 175.900 -0.030 0.000 1.176 33 Y CA 0.187 58.262 58.100 -0.041 0.000 1.273 33 Y CB -0.030 38.395 38.460 -0.059 0.000 1.110 33 Y HN 0.152 nan 8.280 nan 0.000 0.518 34 G N 0.102 108.935 108.800 0.055 0.000 2.160 34 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.251 34 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.251 34 G C 0.284 175.215 174.900 0.052 0.000 1.008 34 G CA 0.091 45.214 45.100 0.039 0.000 0.724 34 G HN 0.652 nan 8.290 nan 0.000 0.514 35 A N -0.026 122.829 122.820 0.057 0.000 2.327 35 A HA 0.773 5.092 4.320 -0.001 0.000 0.283 35 A C 0.611 178.215 177.584 0.034 0.000 1.127 35 A CA -0.422 51.642 52.037 0.044 0.000 0.810 35 A CB 0.541 19.555 19.000 0.023 0.000 1.066 35 A HN 0.292 nan 8.150 nan 0.000 0.492 36 R N 1.998 122.521 120.500 0.038 0.000 2.229 36 R HA 0.333 4.672 4.340 -0.001 0.000 0.332 36 R C -1.020 175.303 176.300 0.038 0.000 0.989 36 R CA -0.502 55.619 56.100 0.036 0.000 0.842 36 R CB 0.983 31.304 30.300 0.035 0.000 1.119 36 R HN 0.436 nan 8.270 nan 0.000 0.456 37 V N 4.672 124.612 119.914 0.043 0.000 2.372 37 V HA 0.068 4.187 4.120 -0.001 0.000 0.261 37 V C 1.273 177.403 176.094 0.060 0.000 1.055 37 V CA 0.078 62.413 62.300 0.060 0.000 0.930 37 V CB 0.724 32.601 31.823 0.090 0.000 1.031 37 V HN 0.701 nan 8.190 nan 0.000 0.479 38 E N 3.423 123.656 120.200 0.055 0.000 2.340 38 E HA 0.145 4.494 4.350 -0.001 0.000 0.194 38 E C 0.595 177.244 176.600 0.081 0.000 0.996 38 E CA 0.236 56.676 56.400 0.067 0.000 0.869 38 E CB 0.682 30.427 29.700 0.075 0.000 0.835 38 E HN 0.612 nan 8.360 nan 0.000 0.493 39 K N 0.350 120.792 120.400 0.071 0.000 2.598 39 K HA 0.317 4.637 4.320 -0.001 0.000 0.271 39 K C -2.049 174.578 176.600 0.046 0.000 0.947 39 K CA -0.411 55.931 56.287 0.091 0.000 0.854 39 K CB 2.156 34.768 32.500 0.187 0.000 1.401 39 K HN -0.149 nan 8.250 nan 0.000 0.415 40 V N 1.437 121.362 119.914 0.019 0.000 2.709 40 V HA 0.878 4.997 4.120 -0.001 0.000 0.308 40 V C -0.993 175.067 176.094 -0.057 0.000 1.062 40 V CA -0.730 61.485 62.300 -0.141 0.000 0.901 40 V CB 1.553 33.256 31.823 -0.200 0.000 1.003 40 V HN 0.900 nan 8.190 nan 0.000 0.425 41 A N 4.738 127.533 122.820 -0.042 0.000 2.486 41 A HA 0.881 5.200 4.320 -0.001 0.000 0.300 41 A C -1.239 176.294 177.584 -0.084 0.000 1.048 41 A CA -0.515 51.485 52.037 -0.061 0.000 0.696 41 A CB 1.437 20.355 19.000 -0.137 0.000 1.278 41 A HN 0.599 nan 8.150 nan 0.000 0.405 42 I N 3.798 124.310 120.570 -0.096 0.000 2.307 42 I HA 0.196 4.365 4.170 -0.001 0.000 0.289 42 I C 0.197 176.221 176.117 -0.155 0.000 1.021 42 I CA -0.150 61.091 61.300 -0.099 0.000 1.224 42 I CB 0.799 38.779 38.000 -0.033 0.000 1.376 42 I HN 0.576 nan 8.210 nan 0.000 0.470 43 L N 5.123 126.238 121.223 -0.179 0.000 2.416 43 L HA 0.356 4.695 4.340 -0.001 0.000 0.216 43 L C 1.361 178.070 176.870 -0.269 0.000 1.098 43 L CA 0.787 55.511 54.840 -0.193 0.000 0.840 43 L CB -0.742 41.242 42.059 -0.124 0.000 0.981 43 L HN 0.938 nan 8.230 nan 0.000 0.462 44 G N -0.467 108.038 108.800 -0.491 0.000 2.660 44 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.215 44 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.215 44 G C -0.395 174.333 174.900 -0.286 0.000 1.345 44 G CA -0.556 44.220 45.100 -0.540 0.000 0.877 44 G HN 0.030 nan 8.290 nan 0.000 0.549 45 L N 0.808 122.002 121.223 -0.049 0.000 2.455 45 L HA 0.494 4.833 4.340 -0.001 0.000 0.272 45 L C 1.202 178.048 176.870 -0.040 0.000 1.174 45 L CA 0.208 55.090 54.840 0.070 0.000 0.869 45 L CB 0.389 42.517 42.059 0.115 0.000 1.130 45 L HN 0.616 nan 8.230 nan 0.000 0.474 46 R N 2.668 123.162 120.500 -0.011 0.000 2.774 46 R HA 0.475 4.814 4.340 -0.001 0.000 0.272 46 R C -0.952 175.350 176.300 0.004 0.000 1.000 46 R CA -1.176 54.833 56.100 -0.152 0.000 0.906 46 R CB 1.878 31.801 30.300 -0.629 0.000 1.227 46 R HN 0.353 nan 8.270 nan 0.000 0.468 47 R N 2.569 123.050 120.500 -0.031 0.000 2.198 47 R HA 0.299 4.638 4.340 -0.001 0.000 0.339 47 R C -0.372 175.943 176.300 0.025 0.000 1.020 47 R CA -0.359 55.750 56.100 0.015 0.000 0.864 47 R CB 0.130 30.430 30.300 -0.001 0.000 1.105 47 R HN 0.550 nan 8.270 nan 0.000 0.463 48 L N 2.759 124.018 121.223 0.059 0.000 2.483 48 L HA 0.005 4.344 4.340 -0.001 0.000 0.275 48 L C 1.834 178.691 176.870 -0.022 0.000 1.220 48 L CA 0.097 54.949 54.840 0.021 0.000 0.833 48 L CB 0.345 42.372 42.059 -0.053 0.000 1.102 48 L HN 0.654 nan 8.230 nan 0.000 0.490 49 A N 2.484 125.262 122.820 -0.068 0.000 1.972 49 A HA -0.093 4.227 4.320 -0.001 0.000 0.219 49 A C 0.358 178.015 177.584 0.122 0.000 1.169 49 A CA 1.448 53.497 52.037 0.021 0.000 0.635 49 A CB -0.405 18.631 19.000 0.061 0.000 0.810 49 A HN 0.730 nan 8.150 nan 0.000 0.446 50 Y N -3.901 116.429 120.300 0.051 0.000 2.552 50 Y HA 0.651 5.200 4.550 -0.001 0.000 0.337 50 Y C -3.286 172.639 175.900 0.041 0.000 1.094 50 Y CA -3.564 54.559 58.100 0.039 0.000 1.028 50 Y CB 0.389 38.867 38.460 0.030 0.000 1.321 50 Y HN -0.110 nan 8.280 nan 0.000 0.456 51 P HA 0.338 nan 4.420 nan 0.000 0.271 51 P C -0.745 176.661 177.300 0.177 0.000 1.218 51 P CA 0.241 63.419 63.100 0.130 0.000 0.780 51 P CB 1.724 33.486 31.700 0.104 0.000 0.901 52 I N 1.046 121.667 120.570 0.085 0.000 2.499 52 I HA 0.388 4.557 4.170 -0.001 0.000 0.288 52 I C 0.359 176.506 176.117 0.050 0.000 1.048 52 I CA -0.887 60.463 61.300 0.083 0.000 1.062 52 I CB 1.789 39.806 38.000 0.028 0.000 1.238 52 I HN 0.533 nan 8.210 nan 0.000 0.426 53 A N 5.571 128.421 122.820 0.050 0.000 2.869 53 A HA -0.205 4.114 4.320 -0.001 0.000 0.280 53 A C 0.918 178.521 177.584 0.033 0.000 1.458 53 A CA 0.915 52.972 52.037 0.033 0.000 0.776 53 A CB -1.454 17.558 19.000 0.020 0.000 1.028 53 A HN 0.815 nan 8.150 nan 0.000 0.547 54 K N -1.710 118.716 120.400 0.043 0.000 3.160 54 K HA -0.206 4.113 4.320 -0.001 0.000 0.280 54 K C -0.441 176.183 176.600 0.039 0.000 1.154 54 K CA 1.571 57.882 56.287 0.041 0.000 0.822 54 K CB -1.891 30.627 32.500 0.030 0.000 1.239 54 K HN 1.028 nan 8.250 nan 0.000 0.489 55 D N 0.047 120.472 120.400 0.042 0.000 2.696 55 D HA 0.237 4.876 4.640 -0.001 0.000 0.251 55 D C -1.877 174.449 176.300 0.042 0.000 1.188 55 D CA -1.879 52.144 54.000 0.038 0.000 0.876 55 D CB 1.699 42.518 40.800 0.033 0.000 1.334 55 D HN -0.156 nan 8.370 nan 0.000 0.540 56 P HA 0.010 nan 4.420 nan 0.000 0.245 56 P C -0.198 177.133 177.300 0.050 0.000 1.212 56 P CA 0.388 63.515 63.100 0.045 0.000 0.774 56 P CB 0.753 32.480 31.700 0.045 0.000 0.999 57 Q N -0.499 119.337 119.800 0.060 0.000 2.399 57 Q HA 0.701 5.040 4.340 -0.001 0.000 0.276 57 Q C -0.160 175.909 176.000 0.114 0.000 1.098 57 Q CA -0.878 54.980 55.803 0.092 0.000 0.827 57 Q CB 2.621 31.409 28.738 0.084 0.000 1.386 57 Q HN -0.021 nan 8.270 nan 0.000 0.443 58 G N 0.244 109.163 108.800 0.198 0.000 2.698 58 G HA2 0.392 4.352 3.960 -0.001 0.000 0.293 58 G HA3 0.392 4.352 3.960 -0.001 0.000 0.293 58 G C -2.416 172.693 174.900 0.348 0.000 1.437 58 G CA -0.460 44.754 45.100 0.191 0.000 0.852 58 G HN 0.450 nan 8.290 nan 0.000 0.499 59 Y N 1.130 121.503 120.300 0.121 0.000 2.353 59 Y HA 0.669 5.218 4.550 -0.001 0.000 0.340 59 Y C -0.906 175.097 175.900 0.171 0.000 0.972 59 Y CA -1.192 57.014 58.100 0.176 0.000 1.157 59 Y CB 0.691 39.200 38.460 0.082 0.000 1.157 59 Y HN 0.302 nan 8.280 nan 0.000 0.495 60 F N 6.485 126.295 119.950 -0.234 0.000 2.410 60 F HA 0.442 4.968 4.527 -0.001 0.000 0.348 60 F C -0.407 175.305 175.800 -0.147 0.000 1.106 60 F CA -0.576 57.346 58.000 -0.130 0.000 1.163 60 F CB 0.640 39.581 39.000 -0.100 0.000 1.129 60 F HN 0.291 nan 8.300 nan 0.000 0.516 61 L N 2.408 123.711 121.223 0.134 0.000 2.333 61 L HA 0.509 4.849 4.340 -0.001 0.000 0.269 61 L C -1.285 175.716 176.870 0.218 0.000 1.010 61 L CA -0.902 54.011 54.840 0.121 0.000 0.818 61 L CB 2.303 44.484 42.059 0.203 0.000 1.306 61 L HN 0.716 nan 8.230 nan 0.000 0.430 62 W N 2.211 123.409 121.300 -0.170 0.000 2.998 62 W HA 0.588 5.247 4.660 -0.001 0.000 0.335 62 W C -1.884 174.465 176.519 -0.283 0.000 1.110 62 W CA -0.483 56.811 57.345 -0.084 0.000 1.230 62 W CB 1.373 30.784 29.460 -0.082 0.000 1.405 62 W HN 0.192 nan 8.180 nan 0.000 0.493 63 Y N 3.538 123.437 120.300 -0.668 0.000 2.421 63 Y HA 0.299 4.848 4.550 -0.001 0.000 0.339 63 Y C -0.328 174.931 175.900 -1.068 0.000 0.996 63 Y CA -1.114 56.584 58.100 -0.670 0.000 1.046 63 Y CB 2.331 40.607 38.460 -0.307 0.000 1.226 63 Y HN 0.419 nan 8.280 nan 0.000 0.445 64 Q N 3.666 123.027 119.800 -0.732 0.000 2.325 64 Q HA 0.731 5.070 4.340 -0.001 0.000 0.262 64 Q C -1.425 174.499 176.000 -0.126 0.000 0.968 64 Q CA -0.756 54.772 55.803 -0.458 0.000 0.877 64 Q CB 1.315 29.933 28.738 -0.201 0.000 1.253 64 Q HN 0.679 nan 8.270 nan 0.000 0.448 65 V N 0.366 120.248 119.914 -0.054 0.000 3.130 65 V HA 0.698 4.817 4.120 -0.001 0.000 0.310 65 V C -1.415 174.715 176.094 0.060 0.000 1.158 65 V CA -0.954 61.355 62.300 0.015 0.000 1.029 65 V CB 2.105 33.933 31.823 0.008 0.000 1.057 65 V HN 0.883 nan 8.190 nan 0.000 0.436 66 E N 2.950 123.187 120.200 0.062 0.000 2.224 66 E HA 0.813 5.162 4.350 -0.001 0.000 0.265 66 E C -0.869 175.785 176.600 0.090 0.000 0.878 66 E CA -0.796 55.644 56.400 0.066 0.000 0.759 66 E CB 1.857 31.576 29.700 0.031 0.000 1.164 66 E HN 0.999 nan 8.360 nan 0.000 0.414 67 M N 1.343 121.028 119.600 0.141 0.000 2.833 67 M HA 0.553 5.032 4.480 -0.001 0.000 0.270 67 M C -2.889 173.501 176.300 0.151 0.000 1.209 67 M CA -2.241 53.133 55.300 0.125 0.000 0.826 67 M CB 1.917 34.581 32.600 0.107 0.000 1.657 67 M HN 0.065 nan 8.290 nan 0.000 0.492 68 P HA 0.059 nan 4.420 nan 0.000 0.267 68 P C -0.109 177.265 177.300 0.124 0.000 1.209 68 P CA 0.224 63.383 63.100 0.098 0.000 0.763 68 P CB 0.451 32.191 31.700 0.067 0.000 0.816 69 E N 2.269 122.562 120.200 0.156 0.000 2.204 69 E HA -0.262 4.087 4.350 -0.001 0.000 0.195 69 E C 0.377 177.016 176.600 0.065 0.000 0.990 69 E CA 1.269 57.773 56.400 0.173 0.000 0.821 69 E CB -0.438 29.386 29.700 0.206 0.000 0.750 69 E HN 0.301 nan 8.360 nan 0.000 0.477 70 D N 0.779 121.212 120.400 0.057 0.000 2.310 70 D HA -0.062 4.577 4.640 -0.001 0.000 0.212 70 D C 1.389 177.708 176.300 0.031 0.000 0.965 70 D CA 0.732 54.753 54.000 0.036 0.000 0.879 70 D CB 0.023 40.845 40.800 0.036 0.000 0.921 70 D HN 0.293 nan 8.370 nan 0.000 0.510 71 R N -0.328 120.197 120.500 0.041 0.000 2.397 71 R HA 0.156 4.495 4.340 -0.001 0.000 0.241 71 R C 1.778 178.067 176.300 -0.017 0.000 0.914 71 R CA -0.035 56.111 56.100 0.076 0.000 1.071 71 R CB 0.677 31.074 30.300 0.162 0.000 1.116 71 R HN 0.045 nan 8.270 nan 0.000 0.524 72 V N 1.790 121.639 119.914 -0.109 0.000 2.295 72 V HA -0.300 3.819 4.120 -0.001 0.000 0.246 72 V C 2.217 178.168 176.094 -0.239 0.000 1.049 72 V CA 1.923 64.073 62.300 -0.251 0.000 1.024 72 V CB -0.631 30.941 31.823 -0.419 0.000 0.648 72 V HN 0.471 nan 8.190 nan 0.000 0.447 73 N N 0.138 118.742 118.700 -0.160 0.000 2.069 73 N HA -0.233 4.506 4.740 -0.001 0.000 0.191 73 N C 1.552 176.974 175.510 -0.148 0.000 1.031 73 N CA 1.851 54.821 53.050 -0.134 0.000 0.852 73 N CB -0.099 38.342 38.487 -0.076 0.000 1.018 73 N HN 0.506 nan 8.380 nan 0.000 0.423 74 D N 1.033 121.364 120.400 -0.115 0.000 2.144 74 D HA -0.156 4.483 4.640 -0.001 0.000 0.199 74 D C 2.060 178.126 176.300 -0.390 0.000 0.984 74 D CA 0.485 54.427 54.000 -0.096 0.000 0.834 74 D CB -0.287 40.590 40.800 0.128 0.000 0.955 74 D HN 0.283 nan 8.370 nan 0.000 0.465 75 L N 1.364 122.162 121.223 -0.709 0.000 1.994 75 L HA -0.116 4.223 4.340 -0.001 0.000 0.208 75 L C 2.260 178.797 176.870 -0.554 0.000 1.071 75 L CA 2.080 56.255 54.840 -1.109 0.000 0.745 75 L CB -0.905 40.660 42.059 -0.823 0.000 0.892 75 L HN -0.028 nan 8.230 nan 0.000 0.431 76 A N -0.187 122.412 122.820 -0.368 0.000 1.892 76 A HA -0.307 4.012 4.320 -0.001 0.000 0.218 76 A C 2.568 180.037 177.584 -0.192 0.000 1.188 76 A CA 2.147 54.036 52.037 -0.246 0.000 0.631 76 A CB -0.807 18.077 19.000 -0.195 0.000 0.822 76 A HN 0.574 nan 8.150 nan 0.000 0.447 77 R N -0.264 120.132 120.500 -0.174 0.000 2.091 77 R HA -0.217 4.122 4.340 -0.001 0.000 0.238 77 R C 2.233 178.472 176.300 -0.102 0.000 1.136 77 R CA 2.023 58.056 56.100 -0.111 0.000 0.959 77 R CB -0.297 29.956 30.300 -0.079 0.000 0.856 77 R HN 0.743 nan 8.270 nan 0.000 0.437 78 E N 0.234 120.352 120.200 -0.138 0.000 2.107 78 E HA -0.153 4.196 4.350 -0.001 0.000 0.191 78 E C 2.074 178.618 176.600 -0.093 0.000 0.982 78 E CA 0.852 57.203 56.400 -0.081 0.000 0.809 78 E CB -0.053 29.629 29.700 -0.030 0.000 0.756 78 E HN 0.404 nan 8.360 nan 0.000 0.459 79 L N 0.418 121.550 121.223 -0.152 0.000 2.083 79 L HA -0.137 4.203 4.340 -0.001 0.000 0.209 79 L C 2.640 179.455 176.870 -0.091 0.000 1.083 79 L CA 1.157 55.919 54.840 -0.130 0.000 0.752 79 L CB -0.277 41.676 42.059 -0.176 0.000 0.899 79 L HN 0.112 nan 8.230 nan 0.000 0.433 80 R N 0.218 120.665 120.500 -0.088 0.000 2.280 80 R HA -0.053 4.286 4.340 -0.001 0.000 0.207 80 R C 2.190 178.464 176.300 -0.043 0.000 1.043 80 R CA 0.841 56.903 56.100 -0.063 0.000 1.006 80 R CB -0.261 30.002 30.300 -0.062 0.000 0.885 80 R HN 0.524 nan 8.270 nan 0.000 0.467 81 I N -1.081 119.466 120.570 -0.039 0.000 2.493 81 I HA -0.094 4.075 4.170 -0.001 0.000 0.254 81 I C 0.432 176.537 176.117 -0.020 0.000 1.160 81 I CA 0.585 61.871 61.300 -0.024 0.000 1.445 81 I CB -0.138 37.852 38.000 -0.017 0.000 1.086 81 I HN -0.139 nan 8.210 nan 0.000 0.433 82 R N 2.595 123.081 120.500 -0.023 0.000 2.537 82 R HA 0.024 4.363 4.340 -0.001 0.000 0.280 82 R C 0.539 176.829 176.300 -0.017 0.000 1.058 82 R CA 0.033 56.123 56.100 -0.018 0.000 1.057 82 R CB 0.342 30.631 30.300 -0.018 0.000 0.973 82 R HN 0.283 nan 8.270 nan 0.000 0.438 83 D N 1.391 121.784 120.400 -0.012 0.000 2.144 83 D HA -0.124 4.516 4.640 -0.001 0.000 0.199 83 D C 0.981 177.274 176.300 -0.011 0.000 0.984 83 D CA 1.246 55.240 54.000 -0.010 0.000 0.834 83 D CB 0.140 40.936 40.800 -0.007 0.000 0.955 83 D HN 0.419 nan 8.370 nan 0.000 0.465 84 N N 0.117 118.810 118.700 -0.012 0.000 2.550 84 N HA -0.043 4.696 4.740 -0.001 0.000 0.186 84 N C -0.052 175.449 175.510 -0.015 0.000 1.110 84 N CA 0.128 53.171 53.050 -0.012 0.000 0.912 84 N CB 0.569 39.050 38.487 -0.011 0.000 0.968 84 N HN 0.041 nan 8.380 nan 0.000 0.448 85 V N 3.135 123.036 119.914 -0.022 0.000 2.299 85 V HA 0.162 4.282 4.120 -0.001 0.000 0.255 85 V C 1.269 177.336 176.094 -0.045 0.000 1.100 85 V CA -0.355 61.924 62.300 -0.035 0.000 0.938 85 V CB 0.882 32.681 31.823 -0.042 0.000 1.139 85 V HN 0.038 nan 8.190 nan 0.000 0.490 86 R N 2.717 123.184 120.500 -0.055 0.000 2.148 86 R HA 0.134 4.473 4.340 -0.001 0.000 0.223 86 R C 0.946 177.201 176.300 -0.075 0.000 1.088 86 R CA 0.567 56.633 56.100 -0.057 0.000 0.985 86 R CB -0.010 30.253 30.300 -0.063 0.000 0.880 86 R HN 0.545 nan 8.270 nan 0.000 0.451 87 R N -0.533 119.902 120.500 -0.110 0.000 2.604 87 R HA 0.327 4.666 4.340 -0.001 0.000 0.261 87 R C -1.918 174.312 176.300 -0.116 0.000 1.080 87 R CA -0.350 55.684 56.100 -0.110 0.000 0.917 87 R CB 2.005 32.215 30.300 -0.150 0.000 1.252 87 R HN -0.152 nan 8.270 nan 0.000 0.456 88 V N 4.580 124.443 119.914 -0.085 0.000 2.577 88 V HA 0.541 4.660 4.120 -0.001 0.000 0.303 88 V C -0.583 175.473 176.094 -0.062 0.000 1.042 88 V CA -0.630 61.619 62.300 -0.085 0.000 0.872 88 V CB 1.832 33.594 31.823 -0.101 0.000 0.998 88 V HN 0.791 nan 8.190 nan 0.000 0.423 89 M N 5.872 125.445 119.600 -0.044 0.000 2.165 89 M HA 0.648 5.127 4.480 -0.001 0.000 0.283 89 M C -2.023 174.269 176.300 -0.014 0.000 0.978 89 M CA -0.436 54.856 55.300 -0.014 0.000 0.948 89 M CB 1.758 34.374 32.600 0.027 0.000 1.599 89 M HN 0.432 nan 8.290 nan 0.000 0.450 90 V N 5.932 125.819 119.914 -0.044 0.000 2.370 90 V HA 0.616 4.736 4.120 -0.001 0.000 0.283 90 V C -0.279 175.829 176.094 0.023 0.000 1.023 90 V CA -0.697 61.567 62.300 -0.059 0.000 0.857 90 V CB 1.272 32.973 31.823 -0.205 0.000 0.985 90 V HN 0.685 nan 8.190 nan 0.000 0.443 91 V N 1.910 121.895 119.914 0.118 0.000 2.864 91 V HA 0.751 4.870 4.120 -0.001 0.000 0.314 91 V C -0.292 175.977 176.094 0.291 0.000 1.073 91 V CA -1.440 60.968 62.300 0.180 0.000 0.956 91 V CB 1.871 33.781 31.823 0.144 0.000 1.023 91 V HN 0.681 nan 8.190 nan 0.000 0.435 92 K N 2.511 123.057 120.400 0.244 0.000 2.412 92 K HA 0.270 4.589 4.320 -0.001 0.000 0.281 92 K C 0.343 176.972 176.600 0.049 0.000 1.027 92 K CA 0.834 57.181 56.287 0.100 0.000 0.989 92 K CB 0.648 33.170 32.500 0.038 0.000 0.935 92 K HN 1.094 nan 8.250 nan 0.000 0.475 93 S N 3.445 119.131 115.700 -0.022 0.000 2.537 93 S HA 0.014 4.483 4.470 -0.001 0.000 0.286 93 S C 0.534 175.145 174.600 0.018 0.000 1.299 93 S CA 0.094 58.315 58.200 0.035 0.000 1.067 93 S CB 0.482 63.692 63.200 0.015 0.000 0.864 93 S HN 0.737 nan 8.310 nan 0.000 0.494 94 Q N 2.880 122.710 119.800 0.049 0.000 2.387 94 Q HA 0.204 4.543 4.340 -0.001 0.000 0.208 94 Q C -0.195 175.805 176.000 0.001 0.000 0.935 94 Q CA 0.513 56.329 55.803 0.021 0.000 0.891 94 Q CB 0.326 29.082 28.738 0.030 0.000 1.007 94 Q HN 0.751 nan 8.270 nan 0.000 0.548 95 E N 2.151 122.349 120.200 -0.003 0.000 2.675 95 E HA 0.246 4.595 4.350 -0.001 0.000 0.236 95 E C -2.516 174.037 176.600 -0.077 0.000 1.059 95 E CA -1.543 54.821 56.400 -0.059 0.000 0.775 95 E CB 1.400 31.037 29.700 -0.105 0.000 1.356 95 E HN 0.160 nan 8.360 nan 0.000 0.403 96 P HA 0.010 nan 4.420 nan 0.000 0.266 96 P C -0.546 176.762 177.300 0.014 0.000 1.195 96 P CA 0.062 63.207 63.100 0.074 0.000 0.768 96 P CB 0.572 32.317 31.700 0.075 0.000 0.838 97 F N 1.264 121.307 119.950 0.155 0.000 2.443 97 F HA 0.184 4.711 4.527 -0.001 0.000 0.353 97 F C 1.243 177.098 175.800 0.091 0.000 1.101 97 F CA -0.037 58.037 58.000 0.123 0.000 1.226 97 F CB 0.385 39.495 39.000 0.184 0.000 1.140 97 F HN 0.095 nan 8.300 nan 0.000 0.557 98 L N 0.000 121.343 121.223 0.200 0.000 2.949 98 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 98 L CA 0.000 54.919 54.840 0.131 0.000 0.813 98 L CB 0.000 42.099 42.059 0.067 0.000 0.961 98 L HN 0.000 nan 8.230 nan 0.000 0.502