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 3lo3_1_H DATA FIRST_RESID -1 DATA SEQUENCE SNATAYIIVG LTPKDAEKLQ QYGARVASTL AKYSGEVLVK GSVEQLHGKF DATA SEQUENCE EHKAQVILEF PSREDAYNWY HSEEYQALIS TRDLGXDSQF QLIG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.614 174.600 0.024 0.000 1.055 -1 S CA 0.000 58.212 58.200 0.021 0.000 1.107 -1 S CB 0.000 63.215 63.200 0.025 0.000 0.593 0 N N 0.365 119.081 118.700 0.027 0.000 2.459 0 N HA 0.654 5.395 4.740 0.002 0.000 0.288 0 N C -0.557 174.980 175.510 0.044 0.000 1.186 0 N CA -0.907 52.162 53.050 0.031 0.000 0.917 0 N CB 1.249 39.752 38.487 0.027 0.000 1.219 0 N HN 0.670 nan 8.380 nan 0.000 0.525 1 A N 0.475 123.324 122.820 0.048 0.000 3.056 1 A HA 0.198 4.519 4.320 0.002 0.000 0.274 1 A C 0.696 178.324 177.584 0.074 0.000 1.661 1 A CA -0.544 51.532 52.037 0.066 0.000 1.363 1 A CB -1.420 17.614 19.000 0.058 0.000 1.139 1 A HN 0.744 nan 8.150 nan 0.000 0.598 2 T N 1.045 115.640 114.554 0.069 0.000 2.937 2 T HA 0.400 4.751 4.350 0.002 0.000 0.316 2 T C 0.373 175.084 174.700 0.018 0.000 1.079 2 T CA 0.614 62.717 62.100 0.004 0.000 1.131 2 T CB 0.195 69.021 68.868 -0.069 0.000 1.000 2 T HN 1.076 nan 8.240 nan 0.000 0.549 3 A N 3.896 126.675 122.820 -0.068 0.000 2.355 3 A HA 0.760 5.081 4.320 0.002 0.000 0.324 3 A C -1.508 176.031 177.584 -0.075 0.000 1.117 3 A CA -0.748 51.318 52.037 0.048 0.000 0.785 3 A CB 0.947 19.990 19.000 0.071 0.000 1.254 3 A HN 0.891 nan 8.150 nan 0.000 0.453 4 Y N 0.085 120.469 120.300 0.140 0.000 2.536 4 Y HA 0.675 5.226 4.550 0.002 0.000 0.347 4 Y C -0.114 175.861 175.900 0.126 0.000 1.000 4 Y CA -0.732 57.459 58.100 0.152 0.000 1.051 4 Y CB 2.173 40.680 38.460 0.078 0.000 1.259 4 Y HN 0.472 nan 8.280 nan 0.000 0.468 5 I N 3.906 124.657 120.570 0.301 0.000 2.466 5 I HA 0.435 4.606 4.170 0.002 0.000 0.289 5 I C -1.038 175.145 176.117 0.110 0.000 1.026 5 I CA -0.639 60.776 61.300 0.192 0.000 1.078 5 I CB 1.871 40.023 38.000 0.253 0.000 1.249 5 I HN 0.441 nan 8.210 nan 0.000 0.429 6 I N 6.698 127.283 120.570 0.025 0.000 2.406 6 I HA 0.417 4.588 4.170 0.002 0.000 0.290 6 I C -0.560 175.446 176.117 -0.184 0.000 0.999 6 I CA -0.919 60.358 61.300 -0.039 0.000 1.124 6 I CB 2.188 40.187 38.000 -0.002 0.000 1.289 6 I HN 0.255 nan 8.210 nan 0.000 0.441 7 V N 5.716 125.461 119.914 -0.280 0.000 2.487 7 V HA 0.838 4.959 4.120 0.002 0.000 0.298 7 V C -0.050 175.920 176.094 -0.206 0.000 1.028 7 V CA -0.081 61.910 62.300 -0.514 0.000 0.860 7 V CB 1.545 32.744 31.823 -1.040 0.000 0.991 7 V HN 0.803 nan 8.190 nan 0.000 0.427 8 G N 7.340 116.047 108.800 -0.156 0.000 2.356 8 G HA2 0.697 4.658 3.960 0.002 0.000 0.322 8 G HA3 0.697 4.658 3.960 0.002 0.000 0.322 8 G C -0.899 173.692 174.900 -0.515 0.000 1.125 8 G CA -0.472 44.578 45.100 -0.083 0.000 0.885 8 G HN 1.320 nan 8.290 nan 0.000 0.467 9 L N -0.655 120.394 121.223 -0.290 0.000 2.491 9 L HA 0.906 5.247 4.340 0.002 0.000 0.254 9 L C -1.042 175.835 176.870 0.012 0.000 1.048 9 L CA -0.977 53.715 54.840 -0.247 0.000 0.855 9 L CB 1.121 43.144 42.059 -0.059 0.000 1.466 9 L HN 0.410 nan 8.230 nan 0.000 0.409 10 T N 0.662 115.255 114.554 0.065 0.000 3.186 10 T HA 0.477 4.828 4.350 0.002 0.000 0.320 10 T C -2.772 171.969 174.700 0.069 0.000 0.955 10 T CA -0.678 61.484 62.100 0.103 0.000 1.030 10 T CB 1.497 70.456 68.868 0.152 0.000 1.013 10 T HN 0.477 nan 8.240 nan 0.000 0.454 11 P HA 0.181 nan 4.420 nan 0.000 0.264 11 P C 0.167 177.491 177.300 0.041 0.000 1.183 11 P CA 0.069 63.201 63.100 0.053 0.000 0.763 11 P CB 1.033 32.765 31.700 0.053 0.000 0.807 12 K N 1.033 121.453 120.400 0.033 0.000 4.643 12 K HA 0.154 4.475 4.320 0.002 0.000 0.226 12 K C 0.107 176.720 176.600 0.022 0.000 1.147 12 K CA -0.402 55.899 56.287 0.023 0.000 1.941 12 K CB -0.303 32.206 32.500 0.014 0.000 2.803 12 K HN 0.329 nan 8.250 nan 0.000 0.590 13 D N 0.819 121.230 120.400 0.017 0.000 2.382 13 D HA 0.083 4.724 4.640 0.002 0.000 0.259 13 D C 0.318 176.635 176.300 0.028 0.000 1.224 13 D CA 0.092 54.103 54.000 0.018 0.000 0.894 13 D CB 1.479 42.285 40.800 0.010 0.000 1.127 13 D HN 0.471 nan 8.370 nan 0.000 0.487 14 A N 4.602 127.439 122.820 0.030 0.000 1.872 14 A HA -0.132 4.189 4.320 0.002 0.000 0.214 14 A C 1.929 179.538 177.584 0.042 0.000 1.187 14 A CA 1.233 53.293 52.037 0.039 0.000 0.614 14 A CB -0.478 18.542 19.000 0.034 0.000 0.826 14 A HN 0.768 nan 8.150 nan 0.000 0.442 15 E N -0.075 120.144 120.200 0.033 0.000 2.033 15 E HA -0.298 4.053 4.350 0.002 0.000 0.199 15 E C 1.809 178.434 176.600 0.041 0.000 1.011 15 E CA 1.610 58.029 56.400 0.032 0.000 0.815 15 E CB -0.173 29.541 29.700 0.023 0.000 0.755 15 E HN 0.242 nan 8.360 nan 0.000 0.451 16 K N 0.803 121.224 120.400 0.036 0.000 2.103 16 K HA -0.134 4.187 4.320 0.002 0.000 0.207 16 K C 2.083 178.726 176.600 0.071 0.000 1.048 16 K CA 0.655 56.965 56.287 0.038 0.000 0.930 16 K CB -0.659 31.851 32.500 0.016 0.000 0.716 16 K HN 0.308 nan 8.250 nan 0.000 0.444 17 L N 1.152 122.422 121.223 0.078 0.000 2.313 17 L HA -0.112 4.230 4.340 0.002 0.000 0.214 17 L C 2.179 179.147 176.870 0.162 0.000 1.119 17 L CA 1.481 56.398 54.840 0.128 0.000 0.809 17 L CB -0.423 41.696 42.059 0.101 0.000 0.933 17 L HN 0.324 nan 8.230 nan 0.000 0.449 18 Q N -0.401 119.462 119.800 0.105 0.000 2.062 18 Q HA -0.207 4.134 4.340 0.002 0.000 0.196 18 Q C 1.984 178.033 176.000 0.081 0.000 0.967 18 Q CA 1.284 57.136 55.803 0.082 0.000 0.832 18 Q CB 0.008 28.778 28.738 0.053 0.000 0.899 18 Q HN 0.589 nan 8.270 nan 0.000 0.442 19 Q N -0.501 119.349 119.800 0.082 0.000 2.133 19 Q HA -0.252 4.090 4.340 0.002 0.000 0.208 19 Q C 1.935 177.995 176.000 0.100 0.000 0.991 19 Q CA 2.031 57.878 55.803 0.073 0.000 0.867 19 Q CB -0.414 28.364 28.738 0.066 0.000 0.911 19 Q HN 0.477 nan 8.270 nan 0.000 0.417 20 Y N 0.789 121.099 120.300 0.017 0.000 2.109 20 Y HA -0.094 4.457 4.550 0.001 0.000 0.285 20 Y C 2.330 178.267 175.900 0.061 0.000 1.131 20 Y CA 1.665 59.778 58.100 0.022 0.000 1.121 20 Y CB -0.924 37.549 38.460 0.021 0.000 0.987 20 Y HN 0.047 nan 8.280 nan 0.000 0.495 21 G N 0.367 109.115 108.800 -0.087 0.000 2.574 21 G HA2 -0.392 3.569 3.960 0.002 0.000 0.220 21 G HA3 -0.392 3.569 3.960 0.002 0.000 0.220 21 G C 1.793 176.610 174.900 -0.138 0.000 1.173 21 G CA 1.619 46.627 45.100 -0.154 0.000 0.772 21 G HN 0.677 nan 8.290 nan 0.000 0.585 22 A N -0.182 122.601 122.820 -0.061 0.000 2.066 22 A HA 0.145 4.466 4.320 0.002 0.000 0.218 22 A C 2.285 179.846 177.584 -0.038 0.000 1.157 22 A CA 1.137 53.154 52.037 -0.034 0.000 0.670 22 A CB -0.120 18.876 19.000 -0.007 0.000 0.804 22 A HN 0.360 nan 8.150 nan 0.000 0.453 23 R N -1.022 119.442 120.500 -0.060 0.000 2.466 23 R HA 0.267 4.609 4.340 0.002 0.000 0.279 23 R C 0.833 177.118 176.300 -0.025 0.000 0.976 23 R CA -0.028 56.054 56.100 -0.029 0.000 1.081 23 R CB 0.380 30.675 30.300 -0.008 0.000 1.215 23 R HN 0.333 nan 8.270 nan 0.000 0.546 24 V N -0.072 119.796 119.914 -0.078 0.000 2.685 24 V HA -0.037 4.084 4.120 0.002 0.000 0.244 24 V C 2.255 178.416 176.094 0.111 0.000 1.054 24 V CA 1.647 63.957 62.300 0.017 0.000 1.076 24 V CB 0.079 31.828 31.823 -0.124 0.000 0.725 24 V HN 0.377 nan 8.190 nan 0.000 0.467 25 A N 0.134 122.972 122.820 0.031 0.000 1.869 25 A HA -0.346 3.975 4.320 0.002 0.000 0.218 25 A C 2.531 180.153 177.584 0.064 0.000 1.203 25 A CA 2.711 54.760 52.037 0.020 0.000 0.638 25 A CB -1.271 17.726 19.000 -0.007 0.000 0.831 25 A HN 0.531 nan 8.150 nan 0.000 0.450 26 S N -0.542 115.201 115.700 0.071 0.000 2.414 26 S HA -0.308 4.163 4.470 0.002 0.000 0.241 26 S C 2.066 176.764 174.600 0.164 0.000 1.079 26 S CA 3.209 61.464 58.200 0.092 0.000 1.087 26 S CB -1.120 62.129 63.200 0.081 0.000 0.927 26 S HN 1.009 nan 8.310 nan 0.000 0.456 27 T N -0.202 114.515 114.554 0.272 0.000 3.007 27 T HA 0.104 4.455 4.350 0.002 0.000 0.270 27 T C 1.537 176.551 174.700 0.523 0.000 1.107 27 T CA 1.111 63.508 62.100 0.495 0.000 1.118 27 T CB -0.503 68.846 68.868 0.802 0.000 0.889 27 T HN 0.500 nan 8.240 nan 0.000 0.506 28 L N 0.158 121.504 121.223 0.205 0.000 2.611 28 L HA 0.461 4.802 4.340 0.002 0.000 0.229 28 L C 2.775 179.672 176.870 0.045 0.000 1.137 28 L CA 0.130 54.968 54.840 -0.004 0.000 0.901 28 L CB -0.530 41.377 42.059 -0.254 0.000 1.098 28 L HN 0.296 nan 8.230 nan 0.000 0.456 29 A N 0.893 123.766 122.820 0.088 0.000 1.840 29 A HA -0.187 4.134 4.320 0.002 0.000 0.214 29 A C 2.255 179.835 177.584 -0.006 0.000 1.198 29 A CA 1.321 53.374 52.037 0.026 0.000 0.608 29 A CB -0.236 18.778 19.000 0.024 0.000 0.839 29 A HN 0.280 nan 8.150 nan 0.000 0.443 30 K N -1.916 118.456 120.400 -0.048 0.000 2.555 30 K HA -0.050 4.271 4.320 0.002 0.000 0.193 30 K C -0.124 176.123 176.600 -0.588 0.000 1.032 30 K CA 0.777 56.871 56.287 -0.322 0.000 1.004 30 K CB -0.154 32.082 32.500 -0.441 0.000 0.804 30 K HN 0.640 nan 8.250 nan 0.000 0.496 31 Y N -1.637 118.755 120.300 0.153 0.000 2.672 31 Y HA 0.235 4.785 4.550 0.001 0.000 0.252 31 Y C 0.358 176.339 175.900 0.136 0.000 1.132 31 Y CA -0.537 57.691 58.100 0.213 0.000 1.228 31 Y CB 0.724 39.417 38.460 0.389 0.000 1.310 31 Y HN -0.099 nan 8.280 nan 0.000 0.549 32 S N 0.509 116.263 115.700 0.091 0.000 3.419 32 S HA -0.203 4.268 4.470 0.002 0.000 0.350 32 S C 0.931 175.426 174.600 -0.175 0.000 1.128 32 S CA 0.626 58.810 58.200 -0.026 0.000 0.999 32 S CB -1.334 61.865 63.200 -0.002 0.000 0.923 32 S HN 0.735 nan 8.310 nan 0.000 0.522 33 G N -0.045 108.541 108.800 -0.356 0.000 2.476 33 G HA2 0.595 4.556 3.960 0.002 0.000 0.286 33 G HA3 0.595 4.556 3.960 0.002 0.000 0.286 33 G C -0.429 174.079 174.900 -0.652 0.000 1.177 33 G CA -0.489 44.034 45.100 -0.962 0.000 0.870 33 G HN 0.399 nan 8.290 nan 0.000 0.528 34 E N -1.140 118.670 120.200 -0.651 0.000 2.366 34 E HA 0.337 4.688 4.350 0.002 0.000 0.278 34 E C -0.885 175.515 176.600 -0.334 0.000 0.923 34 E CA -0.916 55.254 56.400 -0.384 0.000 0.761 34 E CB 2.827 32.371 29.700 -0.260 0.000 1.231 34 E HN 0.500 nan 8.360 nan 0.000 0.443 35 V N 2.916 122.700 119.914 -0.218 0.000 2.432 35 V HA 0.136 4.257 4.120 0.002 0.000 0.271 35 V C 0.262 176.300 176.094 -0.093 0.000 1.046 35 V CA -0.154 62.060 62.300 -0.143 0.000 0.945 35 V CB 0.742 32.508 31.823 -0.095 0.000 0.992 35 V HN 0.738 nan 8.190 nan 0.000 0.471 36 L N 6.141 127.329 121.223 -0.059 0.000 2.095 36 L HA 0.394 4.735 4.340 0.002 0.000 0.204 36 L C 0.769 177.632 176.870 -0.012 0.000 1.080 36 L CA 1.917 56.746 54.840 -0.019 0.000 0.759 36 L CB 0.319 42.403 42.059 0.042 0.000 0.914 36 L HN 0.677 nan 8.230 nan 0.000 0.439 37 V N -0.500 119.409 119.914 -0.009 0.000 3.204 37 V HA 0.426 4.547 4.120 0.002 0.000 0.298 37 V C -1.719 174.374 176.094 -0.003 0.000 1.328 37 V CA -0.888 61.408 62.300 -0.007 0.000 1.035 37 V CB 2.329 34.150 31.823 -0.004 0.000 1.095 37 V HN 0.323 nan 8.190 nan 0.000 0.442 38 K N 3.267 123.668 120.400 0.002 0.000 2.469 38 K HA 0.955 5.276 4.320 0.002 0.000 0.254 38 K C -0.472 176.137 176.600 0.015 0.000 0.939 38 K CA -0.399 55.895 56.287 0.012 0.000 0.812 38 K CB 2.539 35.050 32.500 0.017 0.000 1.301 38 K HN 1.469 nan 8.250 nan 0.000 0.433 39 G N 0.360 109.175 108.800 0.025 0.000 2.328 39 G HA2 0.249 4.210 3.960 0.002 0.000 0.295 39 G HA3 0.249 4.210 3.960 0.002 0.000 0.295 39 G C -1.446 173.478 174.900 0.041 0.000 1.413 39 G CA -0.858 44.258 45.100 0.027 0.000 0.817 39 G HN 0.458 nan 8.290 nan 0.000 0.546 40 S N -1.453 114.272 115.700 0.040 0.000 2.603 40 S HA 0.524 4.995 4.470 0.002 0.000 0.268 40 S C 0.229 174.860 174.600 0.051 0.000 1.317 40 S CA -0.436 57.796 58.200 0.054 0.000 1.012 40 S CB 1.631 64.859 63.200 0.045 0.000 0.926 40 S HN 0.731 nan 8.310 nan 0.000 0.539 41 V N 2.126 122.085 119.914 0.075 0.000 2.350 41 V HA 0.265 4.386 4.120 0.002 0.000 0.276 41 V C 0.287 176.410 176.094 0.048 0.000 1.028 41 V CA -0.428 61.911 62.300 0.064 0.000 0.860 41 V CB 1.013 32.921 31.823 0.141 0.000 0.990 41 V HN 0.843 nan 8.190 nan 0.000 0.453 42 E N 4.499 124.711 120.200 0.019 0.000 2.167 42 E HA 0.207 4.558 4.350 0.002 0.000 0.284 42 E C -0.438 176.165 176.600 0.006 0.000 1.016 42 E CA -0.672 55.738 56.400 0.017 0.000 0.817 42 E CB 0.754 30.459 29.700 0.009 0.000 1.080 42 E HN 0.536 nan 8.360 nan 0.000 0.397 43 Q N 4.607 124.418 119.800 0.019 0.000 2.307 43 Q HA 0.104 4.445 4.340 0.002 0.000 0.259 43 Q C 0.773 176.781 176.000 0.013 0.000 0.998 43 Q CA 0.133 55.944 55.803 0.012 0.000 0.923 43 Q CB 1.358 30.117 28.738 0.034 0.000 1.196 43 Q HN 0.790 nan 8.270 nan 0.000 0.416 44 L N 1.709 122.939 121.223 0.013 0.000 2.168 44 L HA 0.077 4.418 4.340 0.002 0.000 0.203 44 L C 1.053 177.988 176.870 0.107 0.000 1.078 44 L CA 0.668 55.533 54.840 0.041 0.000 0.780 44 L CB 0.194 42.269 42.059 0.026 0.000 0.939 44 L HN 0.591 nan 8.230 nan 0.000 0.451 45 H N -1.164 117.893 119.070 -0.021 0.000 3.046 45 H HA 0.380 4.937 4.556 0.002 0.000 0.363 45 H C -0.173 175.154 175.328 -0.001 0.000 1.203 45 H CA 0.271 56.312 56.048 -0.011 0.000 1.169 45 H CB 1.940 31.692 29.762 -0.016 0.000 1.851 45 H HN 0.187 nan 8.280 nan 0.000 0.546 46 G N 3.157 111.485 108.800 -0.786 0.000 2.645 46 G HA2 -0.200 3.761 3.960 0.002 0.000 0.239 46 G HA3 -0.200 3.761 3.960 0.002 0.000 0.239 46 G C -1.042 173.767 174.900 -0.151 0.000 1.331 46 G CA -0.153 44.673 45.100 -0.458 0.000 0.890 46 G HN 0.636 nan 8.290 nan 0.000 0.572 47 K N -0.866 119.505 120.400 -0.049 0.000 2.316 47 K HA 0.651 4.972 4.320 0.002 0.000 0.251 47 K C -1.658 175.031 176.600 0.149 0.000 0.934 47 K CA -0.613 55.690 56.287 0.026 0.000 0.802 47 K CB 2.335 34.830 32.500 -0.010 0.000 1.171 47 K HN 0.486 nan 8.250 nan 0.000 0.426 48 F N 1.652 121.571 119.950 -0.052 0.000 2.585 48 F HA 0.159 4.687 4.527 0.001 0.000 0.319 48 F C 0.878 176.624 175.800 -0.090 0.000 1.165 48 F CA -0.782 57.191 58.000 -0.044 0.000 0.949 48 F CB 1.768 40.764 39.000 -0.006 0.000 1.218 48 F HN 0.591 nan 8.300 nan 0.000 0.453 49 E N 2.450 122.245 120.200 -0.675 0.000 2.274 49 E HA -0.043 4.308 4.350 0.002 0.000 0.194 49 E C 0.189 176.303 176.600 -0.811 0.000 0.996 49 E CA 1.109 57.092 56.400 -0.695 0.000 0.840 49 E CB 0.041 29.282 29.700 -0.765 0.000 0.772 49 E HN 0.518 nan 8.360 nan 0.000 0.491 50 H N -1.371 117.265 119.070 -0.722 0.000 2.649 50 H HA 0.339 4.896 4.556 0.002 0.000 0.337 50 H C 0.570 175.838 175.328 -0.101 0.000 1.282 50 H CA -0.431 55.384 56.048 -0.388 0.000 1.333 50 H CB 1.244 30.770 29.762 -0.392 0.000 1.787 50 H HN -0.089 nan 8.280 nan 0.000 0.632 51 K N -0.212 120.285 120.400 0.162 0.000 2.365 51 K HA 0.395 4.716 4.320 0.002 0.000 0.195 51 K C 0.378 177.090 176.600 0.187 0.000 1.079 51 K CA 0.152 56.533 56.287 0.158 0.000 0.979 51 K CB 1.169 33.728 32.500 0.098 0.000 0.929 51 K HN 0.472 nan 8.250 nan 0.000 0.523 52 A N 0.874 123.812 122.820 0.197 0.000 2.532 52 A HA 0.585 4.906 4.320 0.002 0.000 0.290 52 A C -1.409 176.283 177.584 0.178 0.000 1.143 52 A CA -0.700 51.431 52.037 0.157 0.000 0.728 52 A CB 1.616 20.675 19.000 0.099 0.000 1.317 52 A HN -0.044 nan 8.150 nan 0.000 0.414 53 Q N -0.474 119.391 119.800 0.109 0.000 2.416 53 Q HA 0.627 4.968 4.340 0.002 0.000 0.281 53 Q C -1.774 174.240 176.000 0.023 0.000 1.067 53 Q CA -0.751 55.096 55.803 0.072 0.000 0.809 53 Q CB 2.594 31.363 28.738 0.050 0.000 1.418 53 Q HN 0.533 nan 8.270 nan 0.000 0.411 54 V N 2.304 122.211 119.914 -0.012 0.000 2.686 54 V HA 0.522 4.644 4.120 0.002 0.000 0.306 54 V C -0.643 175.438 176.094 -0.021 0.000 1.065 54 V CA -0.605 61.687 62.300 -0.013 0.000 0.894 54 V CB 2.083 33.903 31.823 -0.005 0.000 1.004 54 V HN 0.614 nan 8.190 nan 0.000 0.424 55 I N 5.353 125.926 120.570 0.004 0.000 2.359 55 I HA 0.456 4.627 4.170 0.002 0.000 0.294 55 I C -0.955 175.183 176.117 0.035 0.000 0.987 55 I CA -0.606 60.722 61.300 0.047 0.000 1.225 55 I CB 1.500 39.549 38.000 0.081 0.000 1.366 55 I HN 0.204 nan 8.210 nan 0.000 0.466 56 L N 5.879 127.136 121.223 0.058 0.000 2.346 56 L HA 0.504 4.845 4.340 0.002 0.000 0.276 56 L C -0.217 176.612 176.870 -0.069 0.000 1.006 56 L CA -0.362 54.440 54.840 -0.063 0.000 0.817 56 L CB 1.551 43.588 42.059 -0.037 0.000 1.272 56 L HN 0.662 nan 8.230 nan 0.000 0.421 57 E N 2.957 122.914 120.200 -0.405 0.000 2.191 57 E HA 0.537 4.888 4.350 0.002 0.000 0.263 57 E C -1.691 174.518 176.600 -0.653 0.000 0.881 57 E CA -0.361 55.747 56.400 -0.487 0.000 0.757 57 E CB 1.242 30.697 29.700 -0.409 0.000 1.147 57 E HN 0.343 nan 8.360 nan 0.000 0.414 58 F N 4.063 123.817 119.950 -0.327 0.000 2.538 58 F HA 0.409 4.937 4.527 0.002 0.000 0.325 58 F C -1.395 174.308 175.800 -0.163 0.000 1.066 58 F CA -2.012 55.878 58.000 -0.183 0.000 0.946 58 F CB 1.796 40.739 39.000 -0.095 0.000 1.199 58 F HN 0.379 nan 8.300 nan 0.000 0.473 59 P HA -0.014 nan 4.420 nan 0.000 0.237 59 P C -0.132 177.206 177.300 0.064 0.000 1.178 59 P CA 0.754 63.878 63.100 0.040 0.000 0.766 59 P CB 0.507 32.230 31.700 0.039 0.000 0.876 60 S N -0.918 114.845 115.700 0.106 0.000 2.615 60 S HA 0.427 4.898 4.470 0.002 0.000 0.269 60 S C 0.733 175.380 174.600 0.079 0.000 1.161 60 S CA -0.786 57.464 58.200 0.083 0.000 0.817 60 S CB 1.827 65.077 63.200 0.083 0.000 1.131 60 S HN -0.016 nan 8.310 nan 0.000 0.467 61 R N 0.565 121.097 120.500 0.054 0.000 2.200 61 R HA 0.280 4.621 4.340 0.002 0.000 0.208 61 R C 1.333 177.651 176.300 0.030 0.000 1.033 61 R CA 1.296 57.416 56.100 0.032 0.000 1.000 61 R CB -0.412 29.911 30.300 0.038 0.000 0.906 61 R HN 0.750 nan 8.270 nan 0.000 0.462 62 E N 0.956 121.189 120.200 0.056 0.000 2.047 62 E HA -0.159 4.192 4.350 0.002 0.000 0.191 62 E C 1.154 177.824 176.600 0.117 0.000 0.987 62 E CA 1.406 57.861 56.400 0.091 0.000 0.799 62 E CB -0.042 29.714 29.700 0.093 0.000 0.752 62 E HN 0.410 nan 8.360 nan 0.000 0.449 63 D N 0.333 120.813 120.400 0.134 0.000 2.221 63 D HA -0.151 4.490 4.640 0.002 0.000 0.204 63 D C 1.678 177.887 176.300 -0.151 0.000 0.982 63 D CA 1.132 55.269 54.000 0.229 0.000 0.857 63 D CB -0.056 40.958 40.800 0.357 0.000 0.934 63 D HN 0.184 nan 8.370 nan 0.000 0.475 64 A N -0.162 122.368 122.820 -0.483 0.000 1.878 64 A HA -0.119 4.202 4.320 0.002 0.000 0.213 64 A C 2.130 179.511 177.584 -0.339 0.000 1.192 64 A CA 0.581 51.980 52.037 -1.062 0.000 0.619 64 A CB -0.841 17.647 19.000 -0.853 0.000 0.837 64 A HN 0.234 nan 8.150 nan 0.000 0.446 65 Y N 1.427 121.614 120.300 -0.188 0.000 2.181 65 Y HA -0.208 4.344 4.550 0.003 0.000 0.288 65 Y C 2.213 178.116 175.900 0.005 0.000 1.146 65 Y CA 2.114 60.204 58.100 -0.016 0.000 1.164 65 Y CB -0.116 38.366 38.460 0.036 0.000 0.982 65 Y HN 0.313 nan 8.280 nan 0.000 0.515 66 N N -0.523 118.224 118.700 0.079 0.000 2.166 66 N HA -0.211 4.530 4.740 0.002 0.000 0.186 66 N C 1.440 176.633 175.510 -0.528 0.000 1.019 66 N CA 1.459 54.498 53.050 -0.018 0.000 0.856 66 N CB -0.988 37.637 38.487 0.230 0.000 0.993 66 N HN 0.632 nan 8.380 nan 0.000 0.426 67 W N 1.147 121.767 121.300 -1.133 0.000 2.353 67 W HA -0.210 4.451 4.660 0.001 0.000 0.319 67 W C 2.257 178.420 176.519 -0.593 0.000 1.207 67 W CA 1.232 57.800 57.345 -1.296 0.000 1.291 67 W CB -1.144 27.867 29.460 -0.749 0.000 1.159 67 W HN 0.112 nan 8.180 nan 0.000 0.478 68 Y N 0.522 120.247 120.300 -0.958 0.000 2.298 68 Y HA -0.301 4.249 4.550 0.001 0.000 0.287 68 Y C 1.814 177.121 175.900 -0.988 0.000 1.164 68 Y CA 2.672 59.949 58.100 -1.371 0.000 1.229 68 Y CB -0.783 37.127 38.460 -0.916 0.000 0.977 68 Y HN 0.162 nan 8.280 nan 0.000 0.538 69 H N -0.984 117.736 119.070 -0.583 0.000 2.549 69 H HA 0.206 4.764 4.556 0.003 0.000 0.279 69 H C 1.078 176.231 175.328 -0.291 0.000 1.018 69 H CA 0.158 55.951 56.048 -0.425 0.000 1.175 69 H CB 0.082 29.634 29.762 -0.350 0.000 1.485 69 H HN 0.195 nan 8.280 nan 0.000 0.543 70 S N 0.266 115.821 115.700 -0.242 0.000 2.617 70 S HA -0.054 4.417 4.470 0.002 0.000 0.259 70 S C 1.654 176.220 174.600 -0.057 0.000 1.301 70 S CA -0.186 57.986 58.200 -0.048 0.000 0.984 70 S CB 1.303 64.561 63.200 0.096 0.000 0.954 70 S HN 0.673 nan 8.310 nan 0.000 0.572 71 E N 0.342 120.552 120.200 0.017 0.000 2.076 71 E HA -0.130 4.221 4.350 0.002 0.000 0.190 71 E C 1.423 178.012 176.600 -0.018 0.000 0.979 71 E CA 0.926 57.319 56.400 -0.012 0.000 0.807 71 E CB -0.469 29.238 29.700 0.013 0.000 0.761 71 E HN 0.708 nan 8.360 nan 0.000 0.454 72 E N 0.667 120.895 120.200 0.046 0.000 2.038 72 E HA -0.215 4.136 4.350 0.002 0.000 0.195 72 E C 1.788 178.398 176.600 0.017 0.000 1.000 72 E CA 1.675 58.113 56.400 0.064 0.000 0.803 72 E CB -0.552 29.240 29.700 0.154 0.000 0.750 72 E HN 0.432 nan 8.360 nan 0.000 0.448 73 Y N 1.164 121.376 120.300 -0.146 0.000 2.200 73 Y HA -0.155 4.396 4.550 0.002 0.000 0.290 73 Y C 2.046 177.747 175.900 -0.331 0.000 1.137 73 Y CA 1.379 59.308 58.100 -0.286 0.000 1.163 73 Y CB 0.085 38.092 38.460 -0.755 0.000 0.988 73 Y HN -0.023 nan 8.280 nan 0.000 0.518 74 Q N -0.099 119.508 119.800 -0.321 0.000 2.439 74 Q HA -0.106 4.235 4.340 0.002 0.000 0.211 74 Q C 2.144 177.962 176.000 -0.303 0.000 0.978 74 Q CA 1.029 56.613 55.803 -0.364 0.000 0.897 74 Q CB -0.338 28.256 28.738 -0.241 0.000 0.956 74 Q HN 0.626 nan 8.270 nan 0.000 0.483 75 A N -0.222 122.455 122.820 -0.237 0.000 2.169 75 A HA 0.039 4.360 4.320 0.002 0.000 0.212 75 A C 1.799 179.271 177.584 -0.187 0.000 1.153 75 A CA 0.282 52.219 52.037 -0.165 0.000 0.756 75 A CB -0.037 18.909 19.000 -0.091 0.000 0.813 75 A HN 0.281 nan 8.150 nan 0.000 0.471 76 L N -0.420 120.622 121.223 -0.302 0.000 2.585 76 L HA 0.159 4.500 4.340 0.002 0.000 0.226 76 L C 1.737 178.425 176.870 -0.302 0.000 1.113 76 L CA 0.068 54.785 54.840 -0.205 0.000 0.876 76 L CB -0.219 41.779 42.059 -0.103 0.000 1.072 76 L HN 0.350 nan 8.230 nan 0.000 0.468 77 I N -0.836 119.476 120.570 -0.430 0.000 2.353 77 I HA -0.219 3.952 4.170 0.002 0.000 0.248 77 I C 2.630 178.577 176.117 -0.283 0.000 1.119 77 I CA 0.768 61.812 61.300 -0.426 0.000 1.417 77 I CB -0.323 37.428 38.000 -0.416 0.000 1.078 77 I HN 0.186 nan 8.210 nan 0.000 0.421 78 S N 0.419 115.996 115.700 -0.206 0.000 2.368 78 S HA -0.293 4.179 4.470 0.002 0.000 0.226 78 S C 2.178 176.697 174.600 -0.135 0.000 1.044 78 S CA 2.735 60.850 58.200 -0.142 0.000 1.062 78 S CB -0.348 62.789 63.200 -0.104 0.000 0.931 78 S HN 0.608 nan 8.310 nan 0.000 0.440 79 T N 0.428 114.904 114.554 -0.129 0.000 3.035 79 T HA 0.075 4.426 4.350 0.002 0.000 0.259 79 T C 1.839 176.445 174.700 -0.157 0.000 1.078 79 T CA 0.930 62.975 62.100 -0.091 0.000 1.132 79 T CB -0.229 68.627 68.868 -0.019 0.000 0.900 79 T HN 0.394 nan 8.240 nan 0.000 0.480 80 R N 0.479 120.768 120.500 -0.351 0.000 2.070 80 R HA -0.123 4.218 4.340 0.002 0.000 0.233 80 R C 1.803 177.907 176.300 -0.327 0.000 1.137 80 R CA 2.279 57.995 56.100 -0.640 0.000 0.945 80 R CB -0.637 28.941 30.300 -1.203 0.000 0.845 80 R HN 0.312 nan 8.270 nan 0.000 0.430 81 D N 0.543 120.792 120.400 -0.252 0.000 2.182 81 D HA -0.136 4.505 4.640 0.002 0.000 0.201 81 D C 1.924 178.169 176.300 -0.092 0.000 0.986 81 D CA 0.940 54.853 54.000 -0.144 0.000 0.847 81 D CB -0.036 40.690 40.800 -0.124 0.000 0.942 81 D HN 0.262 nan 8.370 nan 0.000 0.467 82 L N -0.037 121.132 121.223 -0.091 0.000 2.056 82 L HA 0.051 4.392 4.340 0.002 0.000 0.207 82 L C 1.693 178.541 176.870 -0.037 0.000 1.078 82 L CA 0.755 55.564 54.840 -0.052 0.000 0.749 82 L CB -0.671 41.361 42.059 -0.044 0.000 0.901 82 L HN 0.033 nan 8.230 nan 0.000 0.433 86 S N 1.227 116.920 115.700 -0.012 0.000 2.656 86 S HA 0.798 5.269 4.470 0.002 0.000 0.273 86 S C -1.687 172.900 174.600 -0.022 0.000 1.168 86 S CA -1.096 57.008 58.200 -0.159 0.000 0.817 86 S CB 1.998 65.268 63.200 0.117 0.000 1.146 86 S HN 0.468 nan 8.310 nan 0.000 0.475 87 Q N 0.083 119.849 119.800 -0.057 0.000 2.372 87 Q HA 0.716 5.057 4.340 0.002 0.000 0.273 87 Q C -1.917 174.204 176.000 0.203 0.000 1.078 87 Q CA -0.855 55.032 55.803 0.140 0.000 0.806 87 Q CB 1.667 30.477 28.738 0.120 0.000 1.332 87 Q HN 0.652 nan 8.270 nan 0.000 0.435 88 F N 1.541 121.467 119.950 -0.040 0.000 2.460 88 F HA 0.338 4.866 4.527 0.001 0.000 0.341 88 F C -0.588 175.169 175.800 -0.073 0.000 1.130 88 F CA -0.806 57.156 58.000 -0.064 0.000 0.962 88 F CB 2.357 41.250 39.000 -0.178 0.000 1.171 88 F HN 0.495 nan 8.300 nan 0.000 0.436 89 Q N 3.838 123.676 119.800 0.063 0.000 2.293 89 Q HA 0.482 4.824 4.340 0.002 0.000 0.261 89 Q C -0.807 175.229 176.000 0.061 0.000 0.960 89 Q CA -0.400 55.437 55.803 0.057 0.000 0.882 89 Q CB 2.537 31.309 28.738 0.057 0.000 1.275 89 Q HN 0.625 nan 8.270 nan 0.000 0.445 90 L N 4.204 125.463 121.223 0.059 0.000 2.292 90 L HA 0.594 4.935 4.340 0.002 0.000 0.284 90 L C -1.128 175.795 176.870 0.087 0.000 1.065 90 L CA -0.465 54.421 54.840 0.077 0.000 0.806 90 L CB 0.590 42.699 42.059 0.083 0.000 1.175 90 L HN 0.682 nan 8.230 nan 0.000 0.431 91 I N 3.721 124.361 120.570 0.116 0.000 2.686 91 I HA 0.785 4.956 4.170 0.002 0.000 0.295 91 I C 0.170 176.377 176.117 0.150 0.000 1.114 91 I CA -0.570 60.800 61.300 0.116 0.000 1.038 91 I CB 2.040 40.105 38.000 0.109 0.000 1.238 91 I HN 0.753 nan 8.210 nan 0.000 0.420 92 G N 0.000 108.868 108.800 0.114 0.000 5.446 92 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 92 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 92 G CA 0.000 45.172 45.100 0.119 0.000 0.502 92 G HN 0.000 nan 8.290 nan 0.000 0.925