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 1vq3_1_B DATA FIRST_RESID -1 DATA SEQUENCE HHLPLFKFAI DVQYRSNVRD PRGETIERVL REEKGLPVKK LRLGKSIHLE DATA SEQUENCE VEAENKEKAY EIVKKACEEL LVNPVVEEYE VREL 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.405 175.328 0.129 0.000 0.993 -1 H CA 0.000 56.095 56.048 0.078 0.000 1.023 -1 H CB 0.000 29.801 29.762 0.065 0.000 1.292 0 H N 4.235 123.315 119.070 0.017 0.000 2.761 0 H HA 0.308 4.867 4.556 0.004 0.000 0.284 0 H C -0.757 174.584 175.328 0.022 0.000 1.105 0 H CA -0.439 55.618 56.048 0.015 0.000 1.352 0 H CB 0.151 29.917 29.762 0.005 0.000 1.423 0 H HN 0.261 nan 8.280 nan 0.000 0.464 1 L N 7.881 129.223 121.223 0.197 0.000 2.379 1 L HA 0.376 4.719 4.340 0.005 0.000 0.269 1 L C -1.815 175.028 176.870 -0.044 0.000 1.084 1 L CA -2.392 52.493 54.840 0.075 0.000 0.802 1 L CB 0.793 42.932 42.059 0.134 0.000 1.175 1 L HN 0.623 nan 8.230 nan 0.000 0.448 2 P HA 0.130 nan 4.420 nan 0.000 0.272 2 P C -0.781 176.401 177.300 -0.196 0.000 1.223 2 P CA -0.505 62.470 63.100 -0.209 0.000 0.784 2 P CB 0.801 32.346 31.700 -0.259 0.000 0.923 3 L N 2.736 123.756 121.223 -0.339 0.000 2.325 3 L HA 0.518 4.861 4.340 0.005 0.000 0.279 3 L C -0.972 175.556 176.870 -0.570 0.000 1.054 3 L CA -0.245 54.455 54.840 -0.235 0.000 0.804 3 L CB 0.083 42.053 42.059 -0.149 0.000 1.200 3 L HN 0.149 nan 8.230 nan 0.000 0.436 4 F N 3.614 123.497 119.950 -0.112 0.000 2.507 4 F HA 0.511 5.040 4.527 0.003 0.000 0.328 4 F C -0.157 175.386 175.800 -0.428 0.000 1.136 4 F CA -0.735 57.096 58.000 -0.281 0.000 0.930 4 F CB 1.477 40.367 39.000 -0.184 0.000 1.166 4 F HN 0.277 nan 8.300 nan 0.000 0.436 5 K N 3.815 123.939 120.400 -0.459 0.000 2.182 5 K HA 0.745 5.068 4.320 0.005 0.000 0.262 5 K C -1.469 174.743 176.600 -0.647 0.000 0.957 5 K CA -0.641 55.417 56.287 -0.380 0.000 0.842 5 K CB 1.826 34.194 32.500 -0.221 0.000 1.099 5 K HN 0.361 nan 8.250 nan 0.000 0.438 6 F N 0.377 120.279 119.950 -0.079 0.000 2.599 6 F HA 0.548 5.078 4.527 0.005 0.000 0.311 6 F C -0.518 175.195 175.800 -0.146 0.000 1.076 6 F CA -1.016 56.917 58.000 -0.111 0.000 0.937 6 F CB 2.077 41.002 39.000 -0.125 0.000 1.282 6 F HN 0.503 nan 8.300 nan 0.000 0.460 7 A N 2.659 125.518 122.820 0.065 0.000 2.330 7 A HA 0.836 5.159 4.320 0.005 0.000 0.313 7 A C -1.054 176.594 177.584 0.107 0.000 1.124 7 A CA -0.521 51.518 52.037 0.002 0.000 0.774 7 A CB 0.497 19.393 19.000 -0.173 0.000 1.198 7 A HN 0.680 nan 8.150 nan 0.000 0.465 8 I N 2.045 122.685 120.570 0.116 0.000 2.336 8 I HA 0.260 4.433 4.170 0.005 0.000 0.292 8 I C -0.597 175.582 176.117 0.102 0.000 0.991 8 I CA -0.420 60.937 61.300 0.094 0.000 1.227 8 I CB 1.680 39.685 38.000 0.009 0.000 1.366 8 I HN 0.531 nan 8.210 nan 0.000 0.466 9 D N 6.743 127.212 120.400 0.115 0.000 2.427 9 D HA 0.306 4.949 4.640 0.005 0.000 0.226 9 D C -0.884 175.469 176.300 0.087 0.000 1.076 9 D CA -0.247 53.806 54.000 0.088 0.000 0.849 9 D CB 1.466 42.315 40.800 0.081 0.000 1.052 9 D HN 0.085 nan 8.370 nan 0.000 0.515 10 V N 4.712 124.648 119.914 0.037 0.000 2.394 10 V HA 0.380 4.503 4.120 0.005 0.000 0.282 10 V C 0.189 176.243 176.094 -0.067 0.000 1.031 10 V CA -0.597 61.709 62.300 0.009 0.000 0.881 10 V CB 1.430 33.227 31.823 -0.044 0.000 0.982 10 V HN 0.438 nan 8.190 nan 0.000 0.451 11 Q N 2.298 122.061 119.800 -0.063 0.000 2.423 11 Q HA 0.490 4.834 4.340 0.005 0.000 0.278 11 Q C -1.210 174.725 176.000 -0.108 0.000 1.097 11 Q CA -0.851 54.886 55.803 -0.110 0.000 0.809 11 Q CB 2.540 31.273 28.738 -0.009 0.000 1.391 11 Q HN 0.629 nan 8.270 nan 0.000 0.428 12 Y N 0.784 121.103 120.300 0.032 0.000 2.597 12 Y HA 0.049 4.603 4.550 0.006 0.000 0.336 12 Y C 1.101 177.014 175.900 0.023 0.000 1.216 12 Y CA 0.371 58.486 58.100 0.026 0.000 1.463 12 Y CB 0.345 38.817 38.460 0.020 0.000 1.303 12 Y HN 0.236 nan 8.280 nan 0.000 0.576 13 R N 0.889 121.512 120.500 0.205 0.000 2.698 13 R HA -0.009 4.334 4.340 0.005 0.000 0.266 13 R C 1.449 177.806 176.300 0.095 0.000 1.026 13 R CA 0.571 56.738 56.100 0.112 0.000 1.102 13 R CB 0.328 30.678 30.300 0.084 0.000 0.978 13 R HN 0.917 nan 8.270 nan 0.000 0.436 14 S N 1.485 117.222 115.700 0.061 0.000 2.420 14 S HA -0.207 4.266 4.470 0.005 0.000 0.237 14 S C 1.216 175.834 174.600 0.031 0.000 1.023 14 S CA 1.575 59.802 58.200 0.045 0.000 0.991 14 S CB -0.298 62.919 63.200 0.029 0.000 0.792 14 S HN 0.846 nan 8.310 nan 0.000 0.488 15 N N 0.903 119.619 118.700 0.026 0.000 2.268 15 N HA 0.079 4.822 4.740 0.005 0.000 0.204 15 N C -0.396 175.112 175.510 -0.003 0.000 1.124 15 N CA -0.132 52.924 53.050 0.010 0.000 0.838 15 N CB 0.235 38.727 38.487 0.008 0.000 0.994 15 N HN 0.324 nan 8.380 nan 0.000 0.489 16 V N 1.323 121.236 119.914 -0.001 0.000 2.427 16 V HA 0.301 4.424 4.120 0.005 0.000 0.286 16 V C 0.602 176.644 176.094 -0.087 0.000 1.034 16 V CA -0.957 61.306 62.300 -0.062 0.000 0.893 16 V CB 1.740 33.515 31.823 -0.080 0.000 0.982 16 V HN 0.220 nan 8.190 nan 0.000 0.452 17 R N 2.389 122.818 120.500 -0.118 0.000 2.594 17 R HA 0.229 4.572 4.340 0.005 0.000 0.272 17 R C -0.666 175.532 176.300 -0.171 0.000 1.074 17 R CA -0.236 55.803 56.100 -0.102 0.000 1.105 17 R CB 0.545 30.797 30.300 -0.081 0.000 1.008 17 R HN 0.785 nan 8.270 nan 0.000 0.472 18 D N 4.910 125.261 120.400 -0.081 0.000 2.412 18 D HA 0.241 4.885 4.640 0.005 0.000 0.276 18 D C -1.827 174.467 176.300 -0.009 0.000 1.196 18 D CA -2.246 51.727 54.000 -0.045 0.000 0.905 18 D CB 1.482 42.340 40.800 0.098 0.000 1.081 18 D HN 0.309 nan 8.370 nan 0.000 0.502 19 P HA -0.133 nan 4.420 nan 0.000 0.218 19 P C 1.356 178.663 177.300 0.011 0.000 1.148 19 P CA 0.748 63.841 63.100 -0.012 0.000 0.822 19 P CB 0.561 32.247 31.700 -0.023 0.000 0.784 20 R N -0.291 120.226 120.500 0.029 0.000 2.073 20 R HA -0.051 4.293 4.340 0.005 0.000 0.234 20 R C 2.738 179.064 176.300 0.044 0.000 1.134 20 R CA 1.669 57.794 56.100 0.042 0.000 0.952 20 R CB -1.430 28.910 30.300 0.067 0.000 0.850 20 R HN 0.222 nan 8.270 nan 0.000 0.433 21 G N 1.144 109.979 108.800 0.059 0.000 2.476 21 G HA2 -0.305 3.658 3.960 0.005 0.000 0.218 21 G HA3 -0.305 3.658 3.960 0.005 0.000 0.218 21 G C 1.104 176.024 174.900 0.034 0.000 1.164 21 G CA 0.940 46.072 45.100 0.052 0.000 0.768 21 G HN 0.363 nan 8.290 nan 0.000 0.560 22 E N -0.322 119.893 120.200 0.026 0.000 2.085 22 E HA -0.106 4.247 4.350 0.005 0.000 0.194 22 E C 2.772 179.380 176.600 0.014 0.000 0.994 22 E CA 1.437 57.847 56.400 0.016 0.000 0.801 22 E CB -0.220 29.485 29.700 0.009 0.000 0.743 22 E HN 0.356 nan 8.360 nan 0.000 0.453 23 T N 1.158 115.721 114.554 0.015 0.000 2.746 23 T HA -0.111 4.242 4.350 0.005 0.000 0.267 23 T C 1.960 176.668 174.700 0.014 0.000 1.039 23 T CA 0.864 62.972 62.100 0.013 0.000 1.142 23 T CB -0.148 68.727 68.868 0.013 0.000 0.866 23 T HN 0.096 nan 8.240 nan 0.000 0.444 24 I N 0.888 121.469 120.570 0.018 0.000 2.179 24 I HA -0.153 4.020 4.170 0.005 0.000 0.242 24 I C 2.720 178.847 176.117 0.015 0.000 1.088 24 I CA 1.339 62.649 61.300 0.017 0.000 1.357 24 I CB -0.328 37.684 38.000 0.021 0.000 1.051 24 I HN 0.318 nan 8.210 nan 0.000 0.409 25 E N 1.324 121.534 120.200 0.017 0.000 2.085 25 E HA -0.307 4.046 4.350 0.005 0.000 0.194 25 E C 2.405 179.012 176.600 0.011 0.000 0.994 25 E CA 1.349 57.758 56.400 0.015 0.000 0.801 25 E CB -0.071 29.639 29.700 0.016 0.000 0.743 25 E HN 0.297 nan 8.360 nan 0.000 0.453 26 R N 0.182 120.688 120.500 0.010 0.000 2.083 26 R HA -0.161 4.182 4.340 0.005 0.000 0.237 26 R C 2.303 178.608 176.300 0.008 0.000 1.137 26 R CA 1.791 57.896 56.100 0.008 0.000 0.951 26 R CB -0.284 30.020 30.300 0.007 0.000 0.851 26 R HN 0.141 nan 8.270 nan 0.000 0.434 27 V N 1.496 121.415 119.914 0.008 0.000 2.295 27 V HA -0.263 3.860 4.120 0.005 0.000 0.246 27 V C 2.448 178.546 176.094 0.008 0.000 1.049 27 V CA 1.805 64.109 62.300 0.008 0.000 1.024 27 V CB -0.448 31.380 31.823 0.008 0.000 0.648 27 V HN 0.352 nan 8.190 nan 0.000 0.447 28 L N -0.729 120.500 121.223 0.009 0.000 2.083 28 L HA -0.189 4.155 4.340 0.005 0.000 0.209 28 L C 2.801 179.676 176.870 0.008 0.000 1.083 28 L CA 1.731 56.576 54.840 0.009 0.000 0.752 28 L CB -0.504 41.561 42.059 0.010 0.000 0.899 28 L HN 0.270 nan 8.230 nan 0.000 0.433 29 R N -0.307 120.198 120.500 0.008 0.000 2.055 29 R HA -0.079 4.264 4.340 0.005 0.000 0.226 29 R C 2.200 178.504 176.300 0.006 0.000 1.135 29 R CA 1.156 57.261 56.100 0.007 0.000 0.959 29 R CB -0.168 30.136 30.300 0.007 0.000 0.854 29 R HN 0.379 nan 8.270 nan 0.000 0.431 30 E N 0.196 120.400 120.200 0.006 0.000 2.112 30 E HA -0.155 4.198 4.350 0.005 0.000 0.190 30 E C 1.870 178.473 176.600 0.005 0.000 0.979 30 E CA 0.814 57.217 56.400 0.005 0.000 0.814 30 E CB 0.184 29.887 29.700 0.005 0.000 0.762 30 E HN 0.343 nan 8.360 nan 0.000 0.460 31 E N 0.483 120.686 120.200 0.005 0.000 2.099 31 E HA -0.068 4.286 4.350 0.005 0.000 0.191 31 E C 1.523 178.126 176.600 0.005 0.000 0.962 31 E CA 0.393 56.796 56.400 0.005 0.000 0.826 31 E CB 0.386 30.089 29.700 0.005 0.000 0.788 31 E HN -0.082 nan 8.360 nan 0.000 0.461 32 K N -0.295 120.108 120.400 0.005 0.000 2.400 32 K HA 0.107 4.430 4.320 0.005 0.000 0.194 32 K C 1.096 177.699 176.600 0.005 0.000 1.033 32 K CA 0.808 57.098 56.287 0.005 0.000 1.021 32 K CB 0.610 33.113 32.500 0.006 0.000 0.808 32 K HN 0.308 nan 8.250 nan 0.000 0.505 33 G N 1.844 110.647 108.800 0.005 0.000 2.160 33 G HA2 -0.253 3.710 3.960 0.005 0.000 0.251 33 G HA3 -0.253 3.710 3.960 0.005 0.000 0.251 33 G C -0.123 174.780 174.900 0.005 0.000 1.008 33 G CA 0.044 45.147 45.100 0.005 0.000 0.724 33 G HN 0.217 nan 8.290 nan 0.000 0.514 34 L N 1.039 122.266 121.223 0.006 0.000 2.289 34 L HA 0.414 4.758 4.340 0.005 0.000 0.285 34 L C -1.499 175.375 176.870 0.007 0.000 1.049 34 L CA -2.193 52.651 54.840 0.007 0.000 0.804 34 L CB 1.640 43.704 42.059 0.007 0.000 1.195 34 L HN -0.074 nan 8.230 nan 0.000 0.428 35 P HA 0.063 nan 4.420 nan 0.000 0.230 35 P C -0.501 176.804 177.300 0.008 0.000 1.791 35 P CA -0.038 63.067 63.100 0.007 0.000 1.020 35 P CB -0.062 31.642 31.700 0.007 0.000 1.977 36 V N -0.713 119.206 119.914 0.009 0.000 2.532 36 V HA 0.645 4.769 4.120 0.005 0.000 0.295 36 V C -0.137 175.964 176.094 0.011 0.000 1.041 36 V CA -0.755 61.552 62.300 0.011 0.000 0.926 36 V CB 2.083 33.913 31.823 0.012 0.000 0.992 36 V HN 0.069 nan 8.190 nan 0.000 0.457 37 K N 1.550 121.958 120.400 0.013 0.000 2.466 37 K HA 0.594 4.917 4.320 0.005 0.000 0.260 37 K C -0.818 175.792 176.600 0.016 0.000 1.011 37 K CA -1.158 55.137 56.287 0.013 0.000 0.871 37 K CB 1.475 33.982 32.500 0.012 0.000 1.404 37 K HN 0.554 nan 8.250 nan 0.000 0.450 38 K N 0.793 121.204 120.400 0.018 0.000 3.156 38 K HA -0.220 4.103 4.320 0.005 0.000 0.266 38 K C -0.601 176.015 176.600 0.027 0.000 0.966 38 K CA 0.377 56.677 56.287 0.022 0.000 0.719 38 K CB -1.692 30.821 32.500 0.021 0.000 1.333 38 K HN 0.603 nan 8.250 nan 0.000 0.468 39 L N 0.952 122.191 121.223 0.027 0.000 2.360 39 L HA 0.127 4.470 4.340 0.005 0.000 0.276 39 L C 0.417 177.313 176.870 0.044 0.000 1.121 39 L CA 0.124 54.983 54.840 0.031 0.000 0.845 39 L CB 0.363 42.438 42.059 0.027 0.000 1.143 39 L HN 0.148 nan 8.230 nan 0.000 0.452 40 R N 4.876 125.405 120.500 0.048 0.000 2.513 40 R HA 0.439 4.782 4.340 0.005 0.000 0.301 40 R C -1.497 174.838 176.300 0.059 0.000 0.968 40 R CA -0.975 55.167 56.100 0.070 0.000 0.872 40 R CB 2.016 32.362 30.300 0.077 0.000 1.177 40 R HN 0.430 nan 8.270 nan 0.000 0.444 41 L N 2.737 124.006 121.223 0.077 0.000 2.257 41 L HA 0.591 4.934 4.340 0.005 0.000 0.290 41 L C -0.165 176.704 176.870 -0.001 0.000 1.044 41 L CA 0.343 55.210 54.840 0.046 0.000 0.810 41 L CB 1.218 43.312 42.059 0.058 0.000 1.193 41 L HN 0.758 nan 8.230 nan 0.000 0.425 42 G N 3.911 112.685 108.800 -0.043 0.000 3.217 42 G HA2 0.573 4.536 3.960 0.005 0.000 0.213 42 G HA3 0.573 4.536 3.960 0.005 0.000 0.213 42 G C -1.270 173.583 174.900 -0.078 0.000 1.294 42 G CA -0.797 44.234 45.100 -0.116 0.000 0.987 42 G HN 0.468 nan 8.290 nan 0.000 0.584 43 K N -0.253 120.099 120.400 -0.081 0.000 2.259 43 K HA 0.604 4.928 4.320 0.005 0.000 0.252 43 K C -0.871 175.719 176.600 -0.016 0.000 0.936 43 K CA -0.424 55.832 56.287 -0.052 0.000 0.810 43 K CB 2.083 34.544 32.500 -0.065 0.000 1.143 43 K HN 0.369 nan 8.250 nan 0.000 0.427 44 S N 2.888 118.585 115.700 -0.005 0.000 2.498 44 S HA 0.562 5.035 4.470 0.005 0.000 0.317 44 S C -0.983 173.636 174.600 0.032 0.000 1.090 44 S CA -0.729 57.493 58.200 0.037 0.000 1.089 44 S CB 0.147 63.371 63.200 0.039 0.000 0.997 44 S HN 0.435 nan 8.310 nan 0.000 0.470 45 I N 5.641 126.267 120.570 0.094 0.000 2.382 45 I HA 0.359 4.532 4.170 0.005 0.000 0.285 45 I C 0.136 176.397 176.117 0.240 0.000 1.007 45 I CA -0.322 61.033 61.300 0.092 0.000 1.142 45 I CB 1.368 39.385 38.000 0.028 0.000 1.289 45 I HN 0.662 nan 8.210 nan 0.000 0.453 46 H N 6.881 125.964 119.070 0.022 0.000 2.502 46 H HA 0.734 5.294 4.556 0.006 0.000 0.327 46 H C -0.770 174.581 175.328 0.039 0.000 1.099 46 H CA -0.983 55.088 56.048 0.038 0.000 1.323 46 H CB 1.515 31.293 29.762 0.026 0.000 1.450 46 H HN 0.425 nan 8.280 nan 0.000 0.502 47 L N -0.324 121.001 121.223 0.169 0.000 2.622 47 L HA 0.481 4.825 4.340 0.005 0.000 0.258 47 L C -1.177 175.773 176.870 0.134 0.000 0.996 47 L CA -0.997 53.918 54.840 0.125 0.000 0.858 47 L CB 1.971 44.087 42.059 0.094 0.000 1.449 47 L HN 0.542 nan 8.230 nan 0.000 0.411 48 E N 0.806 121.069 120.200 0.105 0.000 2.238 48 E HA 0.796 5.149 4.350 0.005 0.000 0.267 48 E C -1.369 175.309 176.600 0.130 0.000 0.887 48 E CA -1.113 55.344 56.400 0.095 0.000 0.769 48 E CB 3.167 32.893 29.700 0.043 0.000 1.187 48 E HN 0.440 nan 8.360 nan 0.000 0.416 49 V N 2.104 122.131 119.914 0.187 0.000 2.735 49 V HA 0.220 4.343 4.120 0.005 0.000 0.310 49 V C -0.439 175.797 176.094 0.237 0.000 1.061 49 V CA -0.753 61.664 62.300 0.196 0.000 0.913 49 V CB 2.088 34.046 31.823 0.226 0.000 1.005 49 V HN 0.643 nan 8.190 nan 0.000 0.428 50 E N 2.192 122.500 120.200 0.181 0.000 2.197 50 E HA 0.752 5.105 4.350 0.005 0.000 0.281 50 E C -0.390 176.332 176.600 0.203 0.000 0.995 50 E CA -0.168 56.356 56.400 0.206 0.000 0.808 50 E CB 1.819 31.606 29.700 0.145 0.000 1.093 50 E HN 0.892 nan 8.360 nan 0.000 0.394 51 A N 2.183 125.172 122.820 0.282 0.000 2.599 51 A HA 0.274 4.598 4.320 0.005 0.000 0.290 51 A C 0.285 177.993 177.584 0.206 0.000 1.101 51 A CA -0.661 51.471 52.037 0.157 0.000 0.674 51 A CB 1.348 20.336 19.000 -0.020 0.000 1.277 51 A HN 0.415 nan 8.150 nan 0.000 0.419 52 E N -0.289 119.970 120.200 0.098 0.000 2.216 52 E HA 0.057 4.410 4.350 0.005 0.000 0.192 52 E C 0.354 177.031 176.600 0.128 0.000 0.988 52 E CA 1.503 57.964 56.400 0.102 0.000 0.834 52 E CB -0.412 29.322 29.700 0.056 0.000 0.772 52 E HN 0.881 nan 8.360 nan 0.000 0.479 53 N N -2.096 116.639 118.700 0.059 0.000 3.179 53 N HA 0.141 4.884 4.740 0.005 0.000 0.250 53 N C 0.149 175.495 175.510 -0.274 0.000 1.507 53 N CA -0.468 52.625 53.050 0.072 0.000 0.883 53 N CB 0.718 39.240 38.487 0.059 0.000 1.435 53 N HN -0.091 nan 8.380 nan 0.000 0.532 54 K N -0.606 119.719 120.400 -0.124 0.000 2.155 54 K HA -0.055 4.268 4.320 0.005 0.000 0.203 54 K C 1.010 177.604 176.600 -0.011 0.000 1.052 54 K CA 1.483 57.654 56.287 -0.194 0.000 0.948 54 K CB -0.012 32.612 32.500 0.207 0.000 0.728 54 K HN 0.456 nan 8.250 nan 0.000 0.448 55 E N 0.705 120.906 120.200 0.002 0.000 2.047 55 E HA -0.105 4.248 4.350 0.005 0.000 0.191 55 E C 1.842 178.443 176.600 0.003 0.000 0.987 55 E CA 1.182 57.598 56.400 0.027 0.000 0.799 55 E CB -0.107 29.593 29.700 0.000 0.000 0.752 55 E HN 0.346 nan 8.360 nan 0.000 0.449 56 K N 0.180 120.545 120.400 -0.059 0.000 2.097 56 K HA 0.030 4.353 4.320 0.005 0.000 0.206 56 K C 2.336 178.867 176.600 -0.114 0.000 1.049 56 K CA 1.179 57.425 56.287 -0.069 0.000 0.933 56 K CB -0.608 31.853 32.500 -0.065 0.000 0.717 56 K HN 0.285 nan 8.250 nan 0.000 0.442 57 A N 0.521 123.188 122.820 -0.255 0.000 1.877 57 A HA -0.171 4.152 4.320 0.005 0.000 0.216 57 A C 2.062 179.522 177.584 -0.206 0.000 1.186 57 A CA 1.207 53.083 52.037 -0.268 0.000 0.620 57 A CB -0.816 17.789 19.000 -0.658 0.000 0.822 57 A HN 0.252 nan 8.150 nan 0.000 0.443 58 Y N 0.504 120.700 120.300 -0.174 0.000 2.207 58 Y HA -0.218 4.335 4.550 0.004 0.000 0.287 58 Y C 2.503 178.297 175.900 -0.177 0.000 1.156 58 Y CA 1.938 59.905 58.100 -0.222 0.000 1.182 58 Y CB -0.195 38.199 38.460 -0.110 0.000 0.979 58 Y HN 0.467 nan 8.280 nan 0.000 0.521 59 E N -0.167 120.041 120.200 0.013 0.000 2.072 59 E HA -0.190 4.163 4.350 0.005 0.000 0.191 59 E C 2.133 178.702 176.600 -0.053 0.000 0.985 59 E CA 1.410 57.803 56.400 -0.011 0.000 0.801 59 E CB -0.270 29.424 29.700 -0.010 0.000 0.750 59 E HN 0.494 nan 8.360 nan 0.000 0.452 60 I N 0.725 121.246 120.570 -0.082 0.000 2.179 60 I HA -0.259 3.915 4.170 0.005 0.000 0.242 60 I C 2.375 178.409 176.117 -0.139 0.000 1.088 60 I CA 0.795 62.042 61.300 -0.088 0.000 1.357 60 I CB -0.247 37.716 38.000 -0.062 0.000 1.051 60 I HN -0.019 nan 8.210 nan 0.000 0.409 61 V N 1.082 120.848 119.914 -0.247 0.000 2.287 61 V HA -0.336 3.788 4.120 0.005 0.000 0.248 61 V C 2.541 178.499 176.094 -0.225 0.000 1.053 61 V CA 2.175 64.281 62.300 -0.324 0.000 1.027 61 V CB -0.727 30.716 31.823 -0.633 0.000 0.646 61 V HN 0.434 nan 8.190 nan 0.000 0.447 62 K N 0.196 120.523 120.400 -0.122 0.000 2.057 62 K HA -0.222 4.102 4.320 0.005 0.000 0.207 62 K C 2.230 178.784 176.600 -0.077 0.000 1.049 62 K CA 1.631 57.895 56.287 -0.039 0.000 0.931 62 K CB -0.147 32.384 32.500 0.051 0.000 0.714 62 K HN 0.390 nan 8.250 nan 0.000 0.440 63 K N 0.059 120.417 120.400 -0.070 0.000 2.032 63 K HA -0.144 4.179 4.320 0.005 0.000 0.209 63 K C 2.187 178.734 176.600 -0.088 0.000 1.048 63 K CA 1.372 57.621 56.287 -0.062 0.000 0.927 63 K CB -0.220 32.253 32.500 -0.046 0.000 0.712 63 K HN 0.243 nan 8.250 nan 0.000 0.441 64 A N 1.073 123.823 122.820 -0.116 0.000 1.908 64 A HA -0.205 4.118 4.320 0.005 0.000 0.218 64 A C 2.436 179.920 177.584 -0.167 0.000 1.181 64 A CA 1.625 53.588 52.037 -0.124 0.000 0.627 64 A CB -1.007 17.917 19.000 -0.127 0.000 0.818 64 A HN 0.425 nan 8.150 nan 0.000 0.445 65 C N -0.762 118.378 119.300 -0.267 0.000 2.442 65 C HA -0.095 4.368 4.460 0.005 0.000 0.279 65 C C 2.671 177.539 174.990 -0.203 0.000 1.237 65 C CA 1.212 60.006 59.018 -0.374 0.000 1.722 65 C CB -1.366 25.861 27.740 -0.855 0.000 2.056 65 C HN 0.694 nan 8.230 nan 0.000 0.469 66 E N 0.411 120.535 120.200 -0.127 0.000 2.153 66 E HA -0.183 4.171 4.350 0.005 0.000 0.194 66 E C 1.911 178.487 176.600 -0.041 0.000 0.988 66 E CA 1.050 57.423 56.400 -0.045 0.000 0.811 66 E CB -0.195 29.499 29.700 -0.009 0.000 0.746 66 E HN 0.696 nan 8.360 nan 0.000 0.466 67 E N -0.523 119.645 120.200 -0.052 0.000 2.442 67 E HA -0.006 4.348 4.350 0.005 0.000 0.195 67 E C 1.185 177.761 176.600 -0.039 0.000 1.030 67 E CA 0.286 56.663 56.400 -0.038 0.000 0.869 67 E CB 0.563 30.242 29.700 -0.034 0.000 0.857 67 E HN 0.070 nan 8.360 nan 0.000 0.505 68 L N -1.603 119.586 121.223 -0.056 0.000 2.195 68 L HA 0.110 4.453 4.340 0.005 0.000 0.222 68 L C 1.113 177.947 176.870 -0.061 0.000 1.132 68 L CA 0.502 55.312 54.840 -0.050 0.000 1.159 68 L CB 0.100 42.131 42.059 -0.047 0.000 2.382 68 L HN -0.038 nan 8.230 nan 0.000 0.523 69 L N -0.243 120.923 121.223 -0.095 0.000 2.270 69 L HA 0.196 4.539 4.340 0.005 0.000 0.210 69 L C -0.052 176.757 176.870 -0.101 0.000 1.104 69 L CA 0.257 55.035 54.840 -0.104 0.000 0.804 69 L CB 0.211 42.184 42.059 -0.142 0.000 0.937 69 L HN -0.058 nan 8.230 nan 0.000 0.450 70 V N 0.413 120.264 119.914 -0.105 0.000 2.487 70 V HA 0.240 4.363 4.120 0.005 0.000 0.298 70 V C -0.404 175.686 176.094 -0.006 0.000 1.028 70 V CA -0.839 61.427 62.300 -0.057 0.000 0.860 70 V CB 1.765 33.550 31.823 -0.064 0.000 0.991 70 V HN 0.122 nan 8.190 nan 0.000 0.427 71 N N 7.488 126.200 118.700 0.020 0.000 2.415 71 N HA 0.273 5.017 4.740 0.005 0.000 0.246 71 N C -1.404 174.144 175.510 0.063 0.000 1.078 71 N CA -2.046 51.029 53.050 0.042 0.000 0.942 71 N CB 1.825 40.347 38.487 0.058 0.000 1.140 71 N HN 0.302 nan 8.380 nan 0.000 0.501 72 P HA -0.081 nan 4.420 nan 0.000 0.226 72 P C 1.217 178.555 177.300 0.063 0.000 1.153 72 P CA 0.496 63.637 63.100 0.068 0.000 0.777 72 P CB 0.556 32.290 31.700 0.056 0.000 0.794 73 V N 0.253 120.202 119.914 0.058 0.000 2.548 73 V HA -0.119 4.005 4.120 0.005 0.000 0.249 73 V C 2.449 178.584 176.094 0.069 0.000 1.055 73 V CA 2.069 64.401 62.300 0.052 0.000 1.065 73 V CB -0.565 31.283 31.823 0.041 0.000 0.681 73 V HN 0.090 nan 8.190 nan 0.000 0.462 74 V N -3.865 116.111 119.914 0.104 0.000 3.548 74 V HA 0.417 4.540 4.120 0.005 0.000 0.279 74 V C 0.480 176.715 176.094 0.234 0.000 1.446 74 V CA -0.082 62.313 62.300 0.158 0.000 1.023 74 V CB 0.232 32.164 31.823 0.183 0.000 0.820 74 V HN 0.459 nan 8.190 nan 0.000 0.438 75 E N 1.271 121.565 120.200 0.156 0.000 2.320 75 E HA 0.684 5.038 4.350 0.005 0.000 0.264 75 E C -0.943 175.720 176.600 0.104 0.000 0.923 75 E CA -0.655 55.812 56.400 0.112 0.000 0.796 75 E CB 2.154 31.880 29.700 0.044 0.000 1.262 75 E HN 0.714 nan 8.360 nan 0.000 0.428 76 E N 0.497 120.753 120.200 0.093 0.000 2.416 76 E HA 0.524 4.877 4.350 0.005 0.000 0.273 76 E C -1.386 175.304 176.600 0.150 0.000 0.935 76 E CA -0.957 55.498 56.400 0.092 0.000 0.784 76 E CB 1.546 31.255 29.700 0.015 0.000 1.301 76 E HN 0.487 nan 8.360 nan 0.000 0.454 77 Y N -1.553 118.743 120.300 -0.008 0.000 2.581 77 Y HA 0.678 5.231 4.550 0.005 0.000 0.345 77 Y C -0.991 174.911 175.900 0.004 0.000 1.036 77 Y CA -1.156 56.938 58.100 -0.009 0.000 1.042 77 Y CB 1.691 40.141 38.460 -0.017 0.000 1.289 77 Y HN 0.502 nan 8.280 nan 0.000 0.471 78 E N 1.412 121.686 120.200 0.123 0.000 2.256 78 E HA 0.675 5.028 4.350 0.005 0.000 0.267 78 E C -1.494 175.216 176.600 0.183 0.000 0.892 78 E CA -1.314 55.130 56.400 0.073 0.000 0.775 78 E CB 3.107 32.833 29.700 0.044 0.000 1.207 78 E HN 0.513 nan 8.360 nan 0.000 0.420 79 V N 2.398 122.421 119.914 0.182 0.000 2.581 79 V HA 0.540 4.663 4.120 0.005 0.000 0.303 79 V C -0.197 176.025 176.094 0.213 0.000 1.041 79 V CA -0.724 61.698 62.300 0.203 0.000 0.907 79 V CB 1.574 33.521 31.823 0.206 0.000 0.994 79 V HN 0.665 nan 8.190 nan 0.000 0.442 80 R N 2.293 122.918 120.500 0.208 0.000 2.795 80 R HA 0.662 5.005 4.340 0.005 0.000 0.275 80 R C -1.066 175.354 176.300 0.200 0.000 0.981 80 R CA -0.831 55.380 56.100 0.186 0.000 0.917 80 R CB 2.315 32.674 30.300 0.100 0.000 1.202 80 R HN 0.649 nan 8.270 nan 0.000 0.469 81 E N 2.583 122.870 120.200 0.144 0.000 2.313 81 E HA 0.298 4.651 4.350 0.005 0.000 0.276 81 E C -0.332 176.222 176.600 -0.076 0.000 1.031 81 E CA -0.467 55.924 56.400 -0.015 0.000 0.857 81 E CB 1.342 31.038 29.700 -0.006 0.000 1.040 81 E HN 0.334 nan 8.360 nan 0.000 0.408 82 L N 0.000 121.123 121.223 -0.166 0.000 2.949 82 L HA 0.000 4.343 4.340 0.005 0.000 0.249 82 L CA 0.000 54.751 54.840 -0.149 0.000 0.813 82 L CB 0.000 41.945 42.059 -0.189 0.000 0.961 82 L HN 0.000 nan 8.230 nan 0.000 0.502