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 1b98_1_M DATA FIRST_RESID 11 DATA SEQUENCE RGELAVcDAV SGWVTDRRTA VDLRGREVEV LGEVPAAGGS PLRQYFFETR DATA SEQUENCE cKADXXXEGG PGAGGGGcRG VDRRHWVSEc KAKQSYVRAL TADAQGRVGW DATA SEQUENCE RWIRIDTAcV cTLLSR 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 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.302 176.300 0.003 0.000 0.893 11 R CA 0.000 56.102 56.100 0.003 0.000 0.921 11 R CB 0.000 30.302 30.300 0.003 0.000 0.687 12 G N 1.628 110.429 108.800 0.003 0.000 3.628 12 G HA2 0.483 4.440 3.960 -0.005 0.000 0.328 12 G HA3 0.483 4.440 3.960 -0.005 0.000 0.328 12 G C -0.509 174.392 174.900 0.002 0.000 1.200 12 G CA -0.093 45.009 45.100 0.003 0.000 1.364 12 G HN 0.471 nan 8.290 nan 0.000 0.503 13 E N 0.915 121.116 120.200 0.002 0.000 2.415 13 E HA 0.224 4.571 4.350 -0.005 0.000 0.263 13 E C 0.062 176.662 176.600 -0.000 0.000 0.995 13 E CA 0.278 56.678 56.400 0.000 0.000 0.915 13 E CB 0.927 30.628 29.700 0.000 0.000 0.951 13 E HN 0.332 nan 8.360 nan 0.000 0.449 14 L N 2.644 123.866 121.223 -0.002 0.000 2.329 14 L HA 0.547 4.883 4.340 -0.005 0.000 0.279 14 L C 0.075 176.942 176.870 -0.006 0.000 1.014 14 L CA -1.052 53.786 54.840 -0.003 0.000 0.814 14 L CB 1.704 43.761 42.059 -0.003 0.000 1.257 14 L HN 0.556 nan 8.230 nan 0.000 0.424 15 A N 2.419 125.235 122.820 -0.007 0.000 2.351 15 A HA 0.308 4.625 4.320 -0.005 0.000 0.257 15 A C 0.907 178.482 177.584 -0.014 0.000 1.087 15 A CA -0.298 51.732 52.037 -0.011 0.000 0.798 15 A CB 1.095 20.088 19.000 -0.011 0.000 1.033 15 A HN 0.587 nan 8.150 nan 0.000 0.488 16 V N 0.430 120.332 119.914 -0.020 0.000 2.453 16 V HA -0.097 4.020 4.120 -0.005 0.000 0.247 16 V C 0.467 176.547 176.094 -0.024 0.000 1.048 16 V CA 1.377 63.662 62.300 -0.025 0.000 1.049 16 V CB -0.162 31.640 31.823 -0.036 0.000 0.672 16 V HN 0.850 nan 8.190 nan 0.000 0.457 17 c N 0.431 119.017 118.600 -0.024 0.000 2.431 17 c HA 0.450 5.017 4.570 -0.005 0.000 0.321 17 c C -0.523 173.556 174.090 -0.020 0.000 1.202 17 c CA -1.513 54.803 56.329 -0.022 0.000 1.398 17 c CB 0.939 43.433 42.510 -0.027 0.000 2.047 17 c HN 0.385 nan 8.230 nan 0.000 0.465 18 D N 1.935 122.325 120.400 -0.018 0.000 2.382 18 D HA 0.497 5.133 4.640 -0.005 0.000 0.245 18 D C 0.058 176.345 176.300 -0.022 0.000 1.120 18 D CA 0.624 54.614 54.000 -0.016 0.000 0.890 18 D CB 1.335 42.127 40.800 -0.014 0.000 1.201 18 D HN 0.766 nan 8.370 nan 0.000 0.433 19 A N 1.297 124.103 122.820 -0.022 0.000 2.384 19 A HA 0.650 4.967 4.320 -0.005 0.000 0.312 19 A C -0.948 176.613 177.584 -0.039 0.000 1.113 19 A CA -0.777 51.240 52.037 -0.032 0.000 0.779 19 A CB 1.958 20.940 19.000 -0.029 0.000 1.307 19 A HN 0.367 nan 8.150 nan 0.000 0.436 20 V N 1.104 120.982 119.914 -0.060 0.000 2.482 20 V HA 0.708 4.825 4.120 -0.005 0.000 0.295 20 V C -0.504 175.505 176.094 -0.141 0.000 1.026 20 V CA -0.055 62.199 62.300 -0.077 0.000 0.856 20 V CB 1.310 33.096 31.823 -0.062 0.000 1.001 20 V HN 0.944 nan 8.190 nan 0.000 0.424 21 S N 3.987 119.578 115.700 -0.182 0.000 2.718 21 S HA 1.053 5.520 4.470 -0.005 0.000 0.300 21 S C 0.128 174.442 174.600 -0.476 0.000 1.117 21 S CA -0.063 57.900 58.200 -0.396 0.000 1.002 21 S CB 1.711 64.696 63.200 -0.359 0.000 1.092 21 S HN 1.801 nan 8.310 nan 0.000 0.542 22 G N -0.131 108.140 108.800 -0.882 0.000 2.340 22 G HA2 0.314 4.270 3.960 -0.005 0.000 0.300 22 G HA3 0.314 4.270 3.960 -0.005 0.000 0.300 22 G C -2.325 172.188 174.900 -0.645 0.000 1.488 22 G CA -1.115 43.628 45.100 -0.595 0.000 0.878 22 G HN 0.555 nan 8.290 nan 0.000 0.618 23 W N 1.230 122.518 121.300 -0.021 0.000 2.546 23 W HA 0.468 5.126 4.660 -0.002 0.000 0.323 23 W C 0.473 177.045 176.519 0.087 0.000 1.272 23 W CA -0.523 56.890 57.345 0.114 0.000 1.404 23 W CB 1.133 30.656 29.460 0.104 0.000 1.411 23 W HN 0.252 nan 8.180 nan 0.000 0.480 24 V N 4.130 124.210 119.914 0.276 0.000 2.455 24 V HA 0.091 4.208 4.120 -0.005 0.000 0.273 24 V C 1.037 177.321 176.094 0.317 0.000 1.045 24 V CA 0.159 62.603 62.300 0.240 0.000 0.976 24 V CB 0.765 32.716 31.823 0.213 0.000 0.993 24 V HN 0.715 nan 8.190 nan 0.000 0.475 25 T N -1.232 113.446 114.554 0.208 0.000 3.044 25 T HA 0.067 4.414 4.350 -0.005 0.000 0.260 25 T C 0.682 175.475 174.700 0.155 0.000 1.019 25 T CA 0.277 62.489 62.100 0.188 0.000 0.921 25 T CB -0.064 68.848 68.868 0.074 0.000 1.053 25 T HN 0.703 nan 8.240 nan 0.000 0.533 26 D N 0.503 120.992 120.400 0.147 0.000 2.440 26 D HA 0.073 4.710 4.640 -0.005 0.000 0.216 26 D C 0.561 176.934 176.300 0.122 0.000 1.150 26 D CA -0.579 53.486 54.000 0.110 0.000 0.832 26 D CB -0.277 40.566 40.800 0.071 0.000 0.992 26 D HN 0.316 nan 8.370 nan 0.000 0.502 27 R N 1.022 121.635 120.500 0.188 0.000 2.351 27 R HA 0.156 4.493 4.340 -0.005 0.000 0.318 27 R C 0.378 176.748 176.300 0.117 0.000 1.055 27 R CA -0.202 55.976 56.100 0.129 0.000 0.968 27 R CB 0.419 30.777 30.300 0.097 0.000 0.974 27 R HN -0.174 nan 8.270 nan 0.000 0.439 28 R N 1.654 122.190 120.500 0.059 0.000 2.373 28 R HA 0.087 4.424 4.340 -0.005 0.000 0.221 28 R C 0.030 176.343 176.300 0.022 0.000 0.893 28 R CA 0.541 56.670 56.100 0.048 0.000 1.049 28 R CB 0.914 31.236 30.300 0.036 0.000 1.119 28 R HN 0.769 nan 8.270 nan 0.000 0.535 29 T N -2.465 112.090 114.554 0.003 0.000 2.903 29 T HA 0.861 5.207 4.350 -0.005 0.000 0.299 29 T C -0.833 173.845 174.700 -0.037 0.000 1.093 29 T CA -0.664 61.429 62.100 -0.011 0.000 1.002 29 T CB 2.751 71.614 68.868 -0.008 0.000 1.127 29 T HN 0.060 nan 8.240 nan 0.000 0.488 30 A N 1.169 123.969 122.820 -0.033 0.000 2.602 30 A HA 0.783 5.100 4.320 -0.005 0.000 0.290 30 A C -1.213 176.366 177.584 -0.008 0.000 1.114 30 A CA -0.844 51.165 52.037 -0.047 0.000 0.683 30 A CB 1.435 20.389 19.000 -0.077 0.000 1.281 30 A HN 1.039 nan 8.150 nan 0.000 0.416 31 V N 2.477 122.393 119.914 0.003 0.000 2.427 31 V HA 0.416 4.533 4.120 -0.005 0.000 0.286 31 V C -0.070 176.081 176.094 0.096 0.000 1.034 31 V CA -0.324 62.001 62.300 0.042 0.000 0.893 31 V CB 1.222 33.068 31.823 0.038 0.000 0.982 31 V HN 1.067 nan 8.190 nan 0.000 0.452 32 D N 3.994 124.458 120.400 0.105 0.000 2.447 32 D HA 0.076 4.712 4.640 -0.005 0.000 0.265 32 D C 1.215 177.635 176.300 0.200 0.000 1.250 32 D CA -0.677 53.413 54.000 0.151 0.000 1.046 32 D CB 0.538 41.402 40.800 0.108 0.000 1.095 32 D HN 0.193 nan 8.370 nan 0.000 0.555 33 L N -0.291 121.021 121.223 0.149 0.000 2.189 33 L HA -0.138 4.198 4.340 -0.005 0.000 0.214 33 L C 1.910 178.781 176.870 0.003 0.000 1.097 33 L CA 1.742 56.561 54.840 -0.035 0.000 0.764 33 L CB -1.049 40.886 42.059 -0.205 0.000 0.900 33 L HN 0.691 nan 8.230 nan 0.000 0.436 34 R N -1.510 119.014 120.500 0.039 0.000 2.507 34 R HA 0.231 4.568 4.340 -0.005 0.000 0.298 34 R C 1.040 177.369 176.300 0.049 0.000 0.999 34 R CA 0.728 56.846 56.100 0.030 0.000 1.082 34 R CB -0.126 30.186 30.300 0.020 0.000 1.246 34 R HN 0.226 nan 8.270 nan 0.000 0.553 35 G N 1.337 110.180 108.800 0.072 0.000 2.176 35 G HA2 -0.242 3.715 3.960 -0.005 0.000 0.253 35 G HA3 -0.242 3.715 3.960 -0.005 0.000 0.253 35 G C -0.077 174.850 174.900 0.046 0.000 0.979 35 G CA -0.231 44.905 45.100 0.060 0.000 0.641 35 G HN 0.283 nan 8.290 nan 0.000 0.530 36 R N 0.783 121.310 120.500 0.046 0.000 2.410 36 R HA 0.428 4.765 4.340 -0.005 0.000 0.288 36 R C 0.115 176.434 176.300 0.033 0.000 1.051 36 R CA -0.534 55.587 56.100 0.034 0.000 1.021 36 R CB 1.165 31.484 30.300 0.031 0.000 1.032 36 R HN 0.507 nan 8.270 nan 0.000 0.481 37 E N 2.078 122.291 120.200 0.022 0.000 2.229 37 E HA 0.243 4.589 4.350 -0.005 0.000 0.283 37 E C -0.444 176.164 176.600 0.013 0.000 1.030 37 E CA -0.601 55.809 56.400 0.016 0.000 0.836 37 E CB 0.913 30.619 29.700 0.010 0.000 1.068 37 E HN 0.379 nan 8.360 nan 0.000 0.401 38 V N 0.858 120.778 119.914 0.011 0.000 3.158 38 V HA 0.552 4.669 4.120 -0.005 0.000 0.315 38 V C -0.390 175.703 176.094 -0.001 0.000 1.148 38 V CA -1.064 61.239 62.300 0.005 0.000 1.042 38 V CB 1.644 33.471 31.823 0.007 0.000 1.101 38 V HN 0.797 nan 8.190 nan 0.000 0.448 39 E N 0.455 120.651 120.200 -0.006 0.000 2.216 39 E HA 0.615 4.962 4.350 -0.005 0.000 0.279 39 E C -1.505 175.090 176.600 -0.007 0.000 0.997 39 E CA -0.663 55.733 56.400 -0.007 0.000 0.817 39 E CB 1.947 31.641 29.700 -0.011 0.000 1.096 39 E HN 0.654 nan 8.360 nan 0.000 0.393 40 V N 5.366 125.286 119.914 0.010 0.000 2.417 40 V HA 0.245 4.362 4.120 -0.005 0.000 0.291 40 V C -0.215 175.908 176.094 0.047 0.000 1.024 40 V CA -0.864 61.459 62.300 0.037 0.000 0.861 40 V CB 1.174 33.040 31.823 0.071 0.000 0.985 40 V HN 0.672 nan 8.190 nan 0.000 0.436 41 L N 3.475 124.707 121.223 0.016 0.000 2.417 41 L HA 0.426 4.762 4.340 -0.005 0.000 0.268 41 L C 1.632 178.527 176.870 0.041 0.000 1.158 41 L CA 0.965 55.804 54.840 -0.002 0.000 0.819 41 L CB 0.955 42.971 42.059 -0.070 0.000 1.112 41 L HN 0.729 nan 8.230 nan 0.000 0.458 42 G N 1.571 110.393 108.800 0.036 0.000 2.421 42 G HA2 -0.027 3.930 3.960 -0.005 0.000 0.217 42 G HA3 -0.027 3.930 3.960 -0.005 0.000 0.217 42 G C 0.371 175.288 174.900 0.029 0.000 1.143 42 G CA 0.162 45.291 45.100 0.050 0.000 0.784 42 G HN 0.620 nan 8.290 nan 0.000 0.541 43 E N -0.995 119.206 120.200 0.002 0.000 2.244 43 E HA 0.575 4.921 4.350 -0.005 0.000 0.266 43 E C -1.528 175.050 176.600 -0.036 0.000 0.914 43 E CA -0.764 55.632 56.400 -0.007 0.000 0.794 43 E CB 3.102 32.800 29.700 -0.004 0.000 1.210 43 E HN -0.107 nan 8.360 nan 0.000 0.414 44 V N 3.356 123.260 119.914 -0.017 0.000 2.409 44 V HA 0.171 4.288 4.120 -0.005 0.000 0.290 44 V C -1.808 174.300 176.094 0.022 0.000 1.017 44 V CA -1.308 60.986 62.300 -0.010 0.000 0.841 44 V CB 1.521 33.386 31.823 0.069 0.000 1.003 44 V HN 0.617 nan 8.190 nan 0.000 0.426 45 P HA 0.076 nan 4.420 nan 0.000 0.217 45 P C 0.388 177.714 177.300 0.044 0.000 1.154 45 P CA 0.947 64.059 63.100 0.019 0.000 0.841 45 P CB 0.615 32.317 31.700 0.003 0.000 0.788 46 A N -0.908 121.958 122.820 0.077 0.000 3.307 46 A HA 0.642 4.959 4.320 -0.005 0.000 0.289 46 A C -0.513 177.152 177.584 0.135 0.000 1.138 46 A CA -0.201 51.886 52.037 0.083 0.000 0.860 46 A CB -0.018 19.018 19.000 0.061 0.000 1.318 46 A HN 0.121 nan 8.150 nan 0.000 0.551 47 A N 0.663 123.575 122.820 0.153 0.000 2.431 47 A HA 0.838 5.155 4.320 -0.005 0.000 0.318 47 A C 0.690 178.303 177.584 0.048 0.000 1.330 47 A CA 0.414 52.541 52.037 0.150 0.000 0.804 47 A CB -0.017 19.174 19.000 0.320 0.000 1.135 47 A HN 2.406 nan 8.150 nan 0.000 0.483 48 G N 1.086 109.892 108.800 0.010 0.000 2.113 48 G HA2 0.335 4.291 3.960 -0.005 0.000 0.082 48 G HA3 0.335 4.291 3.960 -0.005 0.000 0.082 48 G C 0.671 175.571 174.900 -0.000 0.000 1.155 48 G CA 0.279 45.374 45.100 -0.008 0.000 1.241 48 G HN 1.457 nan 8.290 nan 0.000 0.453 49 G N -0.299 108.503 108.800 0.003 0.000 2.759 49 G HA2 0.520 4.477 3.960 -0.005 0.000 0.208 49 G HA3 0.520 4.477 3.960 -0.005 0.000 0.208 49 G C 0.497 175.404 174.900 0.011 0.000 1.076 49 G CA 1.646 46.749 45.100 0.005 0.000 0.789 49 G HN 1.034 nan 8.290 nan 0.000 0.546 50 S N 0.368 116.076 115.700 0.013 0.000 2.677 50 S HA 0.706 5.173 4.470 -0.005 0.000 0.304 50 S C -2.779 171.836 174.600 0.025 0.000 1.108 50 S CA -0.925 57.284 58.200 0.015 0.000 0.944 50 S CB 2.385 65.590 63.200 0.009 0.000 1.127 50 S HN -0.029 nan 8.310 nan 0.000 0.511 51 P HA 0.579 nan 4.420 nan 0.000 0.281 51 P C -1.140 176.176 177.300 0.027 0.000 1.249 51 P CA -0.564 62.553 63.100 0.028 0.000 0.810 51 P CB 0.472 32.184 31.700 0.019 0.000 1.008 52 L N -1.422 119.821 121.223 0.033 0.000 2.775 52 L HA 0.669 5.006 4.340 -0.005 0.000 0.263 52 L C -0.898 175.997 176.870 0.041 0.000 1.017 52 L CA -1.508 53.354 54.840 0.036 0.000 0.891 52 L CB 2.177 44.255 42.059 0.033 0.000 1.482 52 L HN 0.169 nan 8.230 nan 0.000 0.410 53 R N 1.657 122.198 120.500 0.068 0.000 2.340 53 R HA 0.279 4.616 4.340 -0.005 0.000 0.300 53 R C -0.489 175.869 176.300 0.096 0.000 1.069 53 R CA -0.158 56.001 56.100 0.098 0.000 0.984 53 R CB 1.004 31.378 30.300 0.124 0.000 1.003 53 R HN 0.801 nan 8.270 nan 0.000 0.459 54 Q N 4.196 124.012 119.800 0.027 0.000 2.314 54 Q HA 0.224 4.561 4.340 -0.005 0.000 0.257 54 Q C -1.662 174.229 176.000 -0.182 0.000 0.975 54 Q CA -0.584 55.130 55.803 -0.148 0.000 0.933 54 Q CB 0.650 29.315 28.738 -0.122 0.000 1.195 54 Q HN 0.679 nan 8.270 nan 0.000 0.426 55 Y N 1.597 121.609 120.300 -0.480 0.000 2.625 55 Y HA 0.744 5.291 4.550 -0.005 0.000 0.338 55 Y C -1.863 173.647 175.900 -0.650 0.000 1.123 55 Y CA -1.650 56.180 58.100 -0.451 0.000 1.046 55 Y CB 1.028 39.474 38.460 -0.024 0.000 1.299 55 Y HN 0.362 nan 8.280 nan 0.000 0.464 56 F N 1.195 121.335 119.950 0.317 0.000 2.577 56 F HA 0.528 5.052 4.527 -0.005 0.000 0.318 56 F C -1.127 174.830 175.800 0.262 0.000 1.065 56 F CA -1.163 56.969 58.000 0.220 0.000 0.929 56 F CB 1.818 40.889 39.000 0.118 0.000 1.237 56 F HN 0.508 nan 8.300 nan 0.000 0.468 57 F N 2.591 122.616 119.950 0.125 0.000 2.313 57 F HA 0.420 4.942 4.527 -0.009 0.000 0.369 57 F C -0.236 175.485 175.800 -0.132 0.000 1.109 57 F CA -0.161 57.671 58.000 -0.280 0.000 1.132 57 F CB 0.140 38.855 39.000 -0.474 0.000 1.291 57 F HN 0.446 nan 8.300 nan 0.000 0.496 58 E N 2.979 122.873 120.200 -0.509 0.000 2.244 58 E HA 0.471 4.817 4.350 -0.005 0.000 0.266 58 E C -0.961 175.362 176.600 -0.462 0.000 0.914 58 E CA -1.040 55.178 56.400 -0.302 0.000 0.794 58 E CB 2.258 31.872 29.700 -0.144 0.000 1.210 58 E HN 0.358 nan 8.360 nan 0.000 0.414 59 T N 2.516 116.925 114.554 -0.242 0.000 2.881 59 T HA 0.404 4.750 4.350 -0.005 0.000 0.291 59 T C -0.653 173.975 174.700 -0.120 0.000 0.990 59 T CA -0.851 61.132 62.100 -0.195 0.000 0.976 59 T CB 0.801 69.607 68.868 -0.102 0.000 0.970 59 T HN 0.422 nan 8.240 nan 0.000 0.438 60 R N 0.898 121.332 120.500 -0.110 0.000 2.905 60 R HA 0.770 5.106 4.340 -0.005 0.000 0.260 60 R C -0.819 175.443 176.300 -0.063 0.000 1.086 60 R CA -0.897 55.156 56.100 -0.079 0.000 0.978 60 R CB 0.252 30.506 30.300 -0.077 0.000 1.215 60 R HN 0.493 nan 8.270 nan 0.000 0.480 61 c N 1.205 119.776 118.600 -0.049 0.000 2.657 61 c HA 0.216 4.783 4.570 -0.005 0.000 0.404 61 c C 0.591 174.659 174.090 -0.036 0.000 1.291 61 c CA -0.244 56.061 56.329 -0.039 0.000 2.218 61 c CB 0.074 42.565 42.510 -0.032 0.000 2.687 61 c HN 0.630 nan 8.230 nan 0.000 0.634 62 K N 1.751 122.133 120.400 -0.030 0.000 2.270 62 K HA 0.533 4.850 4.320 -0.005 0.000 0.276 62 K C -0.233 176.355 176.600 -0.021 0.000 1.023 62 K CA 0.044 56.316 56.287 -0.025 0.000 0.955 62 K CB 0.515 33.002 32.500 -0.021 0.000 0.975 62 K HN 0.786 nan 8.250 nan 0.000 0.471 63 A N 4.066 126.875 122.820 -0.019 0.000 2.274 63 A HA 0.349 4.666 4.320 -0.005 0.000 0.309 63 A C -0.635 176.942 177.584 -0.011 0.000 1.226 63 A CA -0.748 51.280 52.037 -0.015 0.000 0.853 63 A CB 0.066 19.057 19.000 -0.015 0.000 1.146 63 A HN 0.895 nan 8.150 nan 0.000 0.518 69 G N 2.272 111.072 108.800 -0.000 0.000 2.500 69 G HA2 0.308 4.265 3.960 -0.005 0.000 0.309 69 G HA3 0.308 4.265 3.960 -0.005 0.000 0.309 69 G C 1.510 176.410 174.900 -0.000 0.000 0.236 69 G CA 1.539 46.639 45.100 -0.000 0.000 1.128 69 G HN 1.930 nan 8.290 nan 0.000 0.495 70 G N 2.663 111.463 108.800 0.000 0.000 2.680 70 G HA2 -0.026 3.931 3.960 -0.005 0.000 0.652 70 G HA3 -0.026 3.931 3.960 -0.005 0.000 0.652 70 G C -0.603 174.297 174.900 0.000 0.000 1.344 70 G CA 0.140 45.241 45.100 0.001 0.000 0.923 70 G HN 0.928 nan 8.290 nan 0.000 0.547 71 P HA 0.475 nan 4.420 nan 0.000 0.302 71 P C 0.996 178.294 177.300 -0.003 0.000 1.301 71 P CA 0.981 64.081 63.100 -0.000 0.000 0.745 71 P CB -0.180 31.521 31.700 0.002 0.000 1.331 72 G N -2.135 106.662 108.800 -0.006 0.000 2.176 72 G HA2 0.063 4.020 3.960 -0.005 0.000 0.252 72 G HA3 0.063 4.020 3.960 -0.005 0.000 0.252 72 G C 0.184 175.077 174.900 -0.011 0.000 1.024 72 G CA 0.088 45.182 45.100 -0.010 0.000 0.755 72 G HN 0.783 nan 8.290 nan 0.000 0.507 73 A N -0.772 122.042 122.820 -0.010 0.000 2.350 73 A HA 0.965 5.281 4.320 -0.005 0.000 0.318 73 A C 0.849 178.425 177.584 -0.013 0.000 1.132 73 A CA 0.253 52.283 52.037 -0.012 0.000 0.811 73 A CB 1.074 20.068 19.000 -0.009 0.000 1.313 73 A HN 1.810 nan 8.150 nan 0.000 0.454 74 G N -0.942 107.849 108.800 -0.015 0.000 2.340 74 G HA2 0.491 4.448 3.960 -0.005 0.000 0.245 74 G HA3 0.491 4.448 3.960 -0.005 0.000 0.245 74 G C 1.208 176.100 174.900 -0.012 0.000 1.294 74 G CA 0.651 45.741 45.100 -0.016 0.000 0.896 74 G HN 2.335 nan 8.290 nan 0.000 0.522 75 G N 1.136 109.930 108.800 -0.011 0.000 2.267 75 G HA2 -0.035 3.922 3.960 -0.005 0.000 0.257 75 G HA3 -0.035 3.922 3.960 -0.005 0.000 0.257 75 G C 0.931 175.829 174.900 -0.003 0.000 0.998 75 G CA 0.684 45.780 45.100 -0.006 0.000 0.620 75 G HN 1.627 nan 8.290 nan 0.000 0.529 76 G N 0.027 108.825 108.800 -0.003 0.000 2.557 76 G HA2 0.692 4.649 3.960 -0.005 0.000 0.292 76 G HA3 0.692 4.649 3.960 -0.005 0.000 0.292 76 G C 0.759 175.660 174.900 0.002 0.000 1.237 76 G CA 0.276 45.376 45.100 0.000 0.000 0.978 76 G HN 1.210 nan 8.290 nan 0.000 0.498 77 G N -1.828 106.976 108.800 0.007 0.000 2.606 77 G HA2 0.393 4.350 3.960 -0.005 0.000 0.252 77 G HA3 0.393 4.350 3.960 -0.005 0.000 0.252 77 G C 0.149 175.050 174.900 0.001 0.000 1.206 77 G CA -0.137 44.969 45.100 0.010 0.000 0.861 77 G HN 0.800 nan 8.290 nan 0.000 0.561 78 c N -0.286 118.312 118.600 -0.003 0.000 2.382 78 c HA 0.579 5.145 4.570 -0.005 0.000 0.363 78 c C 1.013 175.098 174.090 -0.009 0.000 1.213 78 c CA -0.895 55.426 56.329 -0.014 0.000 2.363 78 c CB 0.798 43.289 42.510 -0.032 0.000 2.397 78 c HN 0.839 nan 8.230 nan 0.000 0.573 79 R N 0.427 120.919 120.500 -0.012 0.000 2.623 79 R HA 0.394 4.731 4.340 -0.005 0.000 0.271 79 R C 1.377 177.671 176.300 -0.010 0.000 1.043 79 R CA 1.526 57.621 56.100 -0.008 0.000 1.083 79 R CB -0.019 30.276 30.300 -0.010 0.000 0.974 79 R HN 1.201 nan 8.270 nan 0.000 0.436 80 G N 2.065 110.865 108.800 -0.000 0.000 2.175 80 G HA2 -0.295 3.662 3.960 -0.005 0.000 0.265 80 G HA3 -0.295 3.662 3.960 -0.005 0.000 0.265 80 G C 0.102 175.007 174.900 0.007 0.000 0.979 80 G CA 0.482 45.584 45.100 0.003 0.000 0.663 80 G HN 0.705 nan 8.290 nan 0.000 0.533 81 V N -1.492 118.426 119.914 0.008 0.000 2.649 81 V HA 0.646 4.763 4.120 -0.005 0.000 0.292 81 V C 0.417 176.565 176.094 0.090 0.000 1.055 81 V CA -0.629 61.682 62.300 0.018 0.000 1.023 81 V CB 1.905 33.718 31.823 -0.016 0.000 0.992 81 V HN 0.175 nan 8.190 nan 0.000 0.480 82 D N 3.573 124.076 120.400 0.172 0.000 2.348 82 D HA 0.172 4.809 4.640 -0.005 0.000 0.259 82 D C 1.072 177.512 176.300 0.233 0.000 1.296 82 D CA -0.102 54.035 54.000 0.228 0.000 0.931 82 D CB 0.989 42.009 40.800 0.366 0.000 1.067 82 D HN 0.582 nan 8.370 nan 0.000 0.503 83 R N 2.728 123.294 120.500 0.109 0.000 2.189 83 R HA 0.014 4.351 4.340 -0.005 0.000 0.223 83 R C 1.968 178.257 176.300 -0.019 0.000 1.092 83 R CA 0.704 56.842 56.100 0.063 0.000 0.989 83 R CB -0.126 30.195 30.300 0.034 0.000 0.876 83 R HN 0.463 nan 8.270 nan 0.000 0.457 84 R N -0.603 119.820 120.500 -0.128 0.000 2.080 84 R HA -0.108 4.228 4.340 -0.005 0.000 0.236 84 R C 1.336 177.360 176.300 -0.461 0.000 1.137 84 R CA 1.647 57.532 56.100 -0.359 0.000 0.943 84 R CB -0.283 29.616 30.300 -0.669 0.000 0.846 84 R HN 0.465 nan 8.270 nan 0.000 0.431 85 H N -3.017 116.016 119.070 -0.061 0.000 2.622 85 H HA 0.109 4.662 4.556 -0.005 0.000 0.269 85 H C -0.241 174.851 175.328 -0.393 0.000 0.977 85 H CA 0.223 56.090 56.048 -0.302 0.000 1.179 85 H CB 0.389 29.824 29.762 -0.545 0.000 1.458 85 H HN 0.138 nan 8.280 nan 0.000 0.531 86 W N 0.834 122.183 121.300 0.081 0.000 2.957 86 W HA 0.423 5.082 4.660 -0.001 0.000 0.336 86 W C -1.028 175.507 176.519 0.027 0.000 1.087 86 W CA -0.708 56.673 57.345 0.060 0.000 1.235 86 W CB 1.764 31.263 29.460 0.065 0.000 1.399 86 W HN -0.347 nan 8.180 nan 0.000 0.480 87 V N 3.762 123.850 119.914 0.289 0.000 2.383 87 V HA 0.566 4.683 4.120 -0.005 0.000 0.275 87 V C 0.176 176.369 176.094 0.165 0.000 1.036 87 V CA -0.413 61.987 62.300 0.168 0.000 0.889 87 V CB 0.841 32.729 31.823 0.109 0.000 0.985 87 V HN 0.541 nan 8.190 nan 0.000 0.459 88 S N 3.745 119.508 115.700 0.105 0.000 2.709 88 S HA 0.870 5.337 4.470 -0.005 0.000 0.302 88 S C -0.937 173.680 174.600 0.027 0.000 1.127 88 S CA -0.681 57.552 58.200 0.055 0.000 0.905 88 S CB 2.787 66.001 63.200 0.023 0.000 1.151 88 S HN 0.779 nan 8.310 nan 0.000 0.510 89 E N -0.293 119.909 120.200 0.005 0.000 2.481 89 E HA 0.284 4.631 4.350 -0.005 0.000 0.301 89 E C -1.655 174.937 176.600 -0.015 0.000 0.948 89 E CA -0.707 55.692 56.400 -0.001 0.000 0.804 89 E CB 1.465 31.168 29.700 0.006 0.000 1.265 89 E HN 0.852 nan 8.360 nan 0.000 0.406 90 c N 4.776 123.365 118.600 -0.017 0.000 2.624 90 c HA 0.367 4.933 4.570 -0.005 0.000 0.397 90 c C 0.037 174.114 174.090 -0.022 0.000 1.331 90 c CA -0.094 56.222 56.329 -0.022 0.000 1.716 90 c CB -1.155 41.342 42.510 -0.020 0.000 2.452 90 c HN 0.382 nan 8.230 nan 0.000 0.586 91 K N 1.946 122.330 120.400 -0.027 0.000 2.502 91 K HA 0.633 4.950 4.320 -0.005 0.000 0.257 91 K C -0.629 175.950 176.600 -0.035 0.000 0.938 91 K CA -0.457 55.813 56.287 -0.028 0.000 0.819 91 K CB 2.186 34.671 32.500 -0.026 0.000 1.333 91 K HN 0.631 nan 8.250 nan 0.000 0.434 92 A N 2.053 124.850 122.820 -0.038 0.000 2.462 92 A HA 0.197 4.513 4.320 -0.005 0.000 0.243 92 A C -0.334 177.219 177.584 -0.050 0.000 1.076 92 A CA 0.375 52.384 52.037 -0.047 0.000 0.773 92 A CB 0.134 19.102 19.000 -0.053 0.000 1.010 92 A HN 0.637 nan 8.150 nan 0.000 0.493 93 K N 1.314 121.681 120.400 -0.055 0.000 2.324 93 K HA 0.495 4.812 4.320 -0.005 0.000 0.253 93 K C -0.895 175.657 176.600 -0.079 0.000 0.932 93 K CA -0.401 55.848 56.287 -0.063 0.000 0.799 93 K CB 1.281 33.750 32.500 -0.051 0.000 1.154 93 K HN 0.791 nan 8.250 nan 0.000 0.425 94 Q N 0.654 120.387 119.800 -0.112 0.000 2.301 94 Q HA 0.516 4.853 4.340 -0.005 0.000 0.267 94 Q C -1.140 174.737 176.000 -0.205 0.000 1.035 94 Q CA -0.571 55.137 55.803 -0.158 0.000 0.856 94 Q CB 2.396 31.007 28.738 -0.212 0.000 1.337 94 Q HN 0.557 nan 8.270 nan 0.000 0.450 95 S N 0.096 115.683 115.700 -0.187 0.000 2.677 95 S HA 0.617 5.083 4.470 -0.005 0.000 0.304 95 S C -1.320 173.152 174.600 -0.213 0.000 1.108 95 S CA -0.737 57.355 58.200 -0.180 0.000 0.944 95 S CB 0.586 63.779 63.200 -0.013 0.000 1.127 95 S HN 0.396 nan 8.310 nan 0.000 0.511 96 Y N 0.974 121.346 120.300 0.120 0.000 2.323 96 Y HA 0.572 5.114 4.550 -0.014 0.000 0.331 96 Y C 0.346 176.470 175.900 0.373 0.000 1.092 96 Y CA -0.761 57.473 58.100 0.224 0.000 1.150 96 Y CB 1.029 39.636 38.460 0.245 0.000 1.200 96 Y HN 0.465 nan 8.280 nan 0.000 0.472 97 V N 0.520 120.740 119.914 0.510 0.000 2.962 97 V HA 0.633 4.750 4.120 -0.005 0.000 0.313 97 V C -0.691 175.430 176.094 0.045 0.000 1.099 97 V CA -1.616 60.907 62.300 0.371 0.000 0.971 97 V CB 1.970 33.950 31.823 0.262 0.000 1.028 97 V HN 0.783 nan 8.190 nan 0.000 0.430 98 R N 1.936 122.123 120.500 -0.522 0.000 2.298 98 R HA 0.752 5.089 4.340 -0.005 0.000 0.310 98 R C -0.272 175.999 176.300 -0.048 0.000 1.068 98 R CA 0.473 56.086 56.100 -0.810 0.000 0.957 98 R CB 0.844 30.362 30.300 -1.304 0.000 1.003 98 R HN 1.281 nan 8.270 nan 0.000 0.454 99 A N 4.526 127.452 122.820 0.176 0.000 2.475 99 A HA 0.358 4.675 4.320 -0.005 0.000 0.301 99 A C -1.557 176.086 177.584 0.099 0.000 1.059 99 A CA -0.833 51.409 52.037 0.341 0.000 0.710 99 A CB 1.449 20.642 19.000 0.323 0.000 1.288 99 A HN 0.659 nan 8.150 nan 0.000 0.408 100 L N 2.650 123.690 121.223 -0.305 0.000 2.433 100 L HA 0.531 4.868 4.340 -0.005 0.000 0.275 100 L C 0.693 177.371 176.870 -0.319 0.000 1.128 100 L CA 1.303 55.663 54.840 -0.799 0.000 0.875 100 L CB 0.077 41.526 42.059 -1.017 0.000 1.171 100 L HN 0.981 nan 8.230 nan 0.000 0.463 101 T N 2.116 116.507 114.554 -0.271 0.000 2.716 101 T HA 0.960 5.307 4.350 -0.005 0.000 0.286 101 T C -0.721 173.907 174.700 -0.121 0.000 1.052 101 T CA -0.415 61.607 62.100 -0.130 0.000 1.024 101 T CB 1.536 70.370 68.868 -0.057 0.000 1.349 101 T HN 0.858 nan 8.240 nan 0.000 0.525 102 A N 0.357 123.136 122.820 -0.069 0.000 2.455 102 A HA 0.802 5.119 4.320 -0.005 0.000 0.300 102 A C -1.706 175.861 177.584 -0.029 0.000 1.040 102 A CA -0.578 51.426 52.037 -0.055 0.000 0.697 102 A CB 1.339 20.309 19.000 -0.051 0.000 1.265 102 A HN 0.888 nan 8.150 nan 0.000 0.407 103 D N -0.560 119.826 120.400 -0.023 0.000 2.334 103 D HA 0.623 5.260 4.640 -0.005 0.000 0.182 103 D C -0.172 176.124 176.300 -0.007 0.000 1.157 103 D CA 1.126 55.119 54.000 -0.012 0.000 0.807 103 D CB 1.448 42.245 40.800 -0.005 0.000 2.649 103 D HN 1.468 nan 8.370 nan 0.000 0.494 104 A N 2.684 125.500 122.820 -0.006 0.000 5.201 104 A HA 0.299 4.616 4.320 -0.005 0.000 0.182 104 A C -1.386 176.194 177.584 -0.007 0.000 0.975 104 A CA -0.706 51.328 52.037 -0.005 0.000 0.842 104 A CB -0.046 18.952 19.000 -0.004 0.000 1.983 104 A HN 0.350 nan 8.150 nan 0.000 0.986 105 Q N 0.674 120.470 119.800 -0.007 0.000 2.553 105 Q HA 0.426 4.762 4.340 -0.005 0.000 0.221 105 Q C 0.780 176.773 176.000 -0.012 0.000 1.219 105 Q CA 0.854 56.653 55.803 -0.008 0.000 0.955 105 Q CB -0.445 28.290 28.738 -0.006 0.000 1.399 105 Q HN 2.523 nan 8.270 nan 0.000 0.551 106 G N 3.598 112.389 108.800 -0.016 0.000 2.221 106 G HA2 -0.264 3.692 3.960 -0.005 0.000 0.265 106 G HA3 -0.264 3.692 3.960 -0.005 0.000 0.265 106 G C -0.111 174.772 174.900 -0.028 0.000 1.041 106 G CA -0.235 44.851 45.100 -0.023 0.000 0.807 106 G HN 0.567 nan 8.290 nan 0.000 0.502 107 R N 0.181 120.665 120.500 -0.027 0.000 2.272 107 R HA 0.341 4.677 4.340 -0.005 0.000 0.334 107 R C 0.422 176.695 176.300 -0.045 0.000 1.117 107 R CA -0.167 55.916 56.100 -0.028 0.000 0.966 107 R CB 0.806 31.096 30.300 -0.017 0.000 1.049 107 R HN 0.177 nan 8.270 nan 0.000 0.477 108 V N 2.003 121.879 119.914 -0.064 0.000 2.644 108 V HA 0.712 4.828 4.120 -0.005 0.000 0.295 108 V C 0.881 176.900 176.094 -0.125 0.000 1.053 108 V CA -0.222 62.012 62.300 -0.109 0.000 0.987 108 V CB 1.767 33.510 31.823 -0.134 0.000 1.006 108 V HN 0.945 nan 8.190 nan 0.000 0.472 109 G N 2.255 110.941 108.800 -0.190 0.000 2.489 109 G HA2 0.382 4.339 3.960 -0.005 0.000 0.291 109 G HA3 0.382 4.339 3.960 -0.005 0.000 0.291 109 G C -1.971 172.775 174.900 -0.257 0.000 1.487 109 G CA -0.938 44.050 45.100 -0.186 0.000 0.795 109 G HN 0.544 nan 8.290 nan 0.000 0.513 110 W N 0.525 121.801 121.300 -0.040 0.000 2.216 110 W HA 0.693 5.349 4.660 -0.006 0.000 0.326 110 W C 1.005 177.472 176.519 -0.088 0.000 1.319 110 W CA -0.016 57.277 57.345 -0.086 0.000 1.213 110 W CB 0.881 30.268 29.460 -0.122 0.000 1.171 110 W HN 0.208 nan 8.180 nan 0.000 0.557 111 R N 1.728 122.295 120.500 0.111 0.000 2.584 111 R HA 0.188 4.525 4.340 -0.005 0.000 0.276 111 R C -1.568 174.725 176.300 -0.012 0.000 1.046 111 R CA -1.108 55.032 56.100 0.066 0.000 0.906 111 R CB 1.427 31.768 30.300 0.069 0.000 1.215 111 R HN 0.490 nan 8.270 nan 0.000 0.449 112 W N 5.342 126.713 121.300 0.119 0.000 2.446 112 W HA 0.270 4.932 4.660 0.004 0.000 0.316 112 W C 0.721 177.324 176.519 0.140 0.000 1.376 112 W CA -0.084 57.328 57.345 0.111 0.000 1.300 112 W CB 0.267 29.725 29.460 -0.003 0.000 1.351 112 W HN 0.403 nan 8.180 nan 0.000 0.530 113 I N 0.040 120.827 120.570 0.361 0.000 3.108 113 I HA 0.657 4.824 4.170 -0.005 0.000 0.312 113 I C -0.315 175.962 176.117 0.267 0.000 1.095 113 I CA -1.804 59.656 61.300 0.266 0.000 1.000 113 I CB 1.947 39.991 38.000 0.075 0.000 1.229 113 I HN 0.180 nan 8.210 nan 0.000 0.454 114 R N 3.419 123.984 120.500 0.108 0.000 2.297 114 R HA 0.674 5.010 4.340 -0.005 0.000 0.308 114 R C -0.587 175.633 176.300 -0.133 0.000 1.029 114 R CA -0.560 55.498 56.100 -0.071 0.000 0.929 114 R CB 1.623 31.862 30.300 -0.101 0.000 1.046 114 R HN 0.725 nan 8.270 nan 0.000 0.461 115 I N -1.694 118.788 120.570 -0.146 0.000 2.892 115 I HA 0.433 4.600 4.170 -0.005 0.000 0.306 115 I C -0.896 175.154 176.117 -0.112 0.000 1.078 115 I CA -1.225 59.983 61.300 -0.153 0.000 1.032 115 I CB 2.498 40.395 38.000 -0.172 0.000 1.229 115 I HN 0.257 nan 8.210 nan 0.000 0.435 116 D N 3.658 123.998 120.400 -0.099 0.000 2.338 116 D HA 0.164 4.801 4.640 -0.005 0.000 0.255 116 D C 1.015 177.275 176.300 -0.066 0.000 1.237 116 D CA 0.148 54.096 54.000 -0.086 0.000 0.883 116 D CB 1.679 42.427 40.800 -0.087 0.000 1.087 116 D HN 0.777 nan 8.370 nan 0.000 0.485 117 T N -0.656 113.868 114.554 -0.050 0.000 3.022 117 T HA 0.512 4.858 4.350 -0.005 0.000 0.250 117 T C 0.551 175.243 174.700 -0.013 0.000 1.060 117 T CA -0.103 61.989 62.100 -0.012 0.000 1.013 117 T CB 0.579 69.451 68.868 0.006 0.000 0.982 117 T HN 0.436 nan 8.240 nan 0.000 0.508 118 A N -0.341 122.459 122.820 -0.034 0.000 2.567 118 A HA 0.577 4.894 4.320 -0.005 0.000 0.291 118 A C -1.314 176.245 177.584 -0.041 0.000 1.048 118 A CA -0.799 51.220 52.037 -0.031 0.000 0.661 118 A CB 0.656 19.644 19.000 -0.020 0.000 1.288 118 A HN 0.444 nan 8.150 nan 0.000 0.424 119 c N 2.494 121.072 118.600 -0.037 0.000 2.223 119 c HA 0.709 5.275 4.570 -0.005 0.000 0.324 119 c C 0.135 174.204 174.090 -0.034 0.000 1.196 119 c CA 0.152 56.459 56.329 -0.037 0.000 1.628 119 c CB -1.370 41.118 42.510 -0.036 0.000 2.229 119 c HN 1.608 nan 8.230 nan 0.000 0.486 120 V N 4.509 124.401 119.914 -0.036 0.000 2.815 120 V HA 0.635 4.752 4.120 -0.005 0.000 0.314 120 V C 0.140 176.209 176.094 -0.042 0.000 1.064 120 V CA -0.726 61.550 62.300 -0.039 0.000 0.952 120 V CB 0.981 32.779 31.823 -0.041 0.000 1.020 120 V HN 0.911 nan 8.190 nan 0.000 0.439 121 c N 4.120 122.690 118.600 -0.051 0.000 2.442 121 c HA 0.642 5.209 4.570 -0.005 0.000 0.362 121 c C 0.739 174.787 174.090 -0.070 0.000 1.242 121 c CA 0.377 56.671 56.329 -0.059 0.000 1.741 121 c CB -1.127 41.339 42.510 -0.073 0.000 2.378 121 c HN 1.067 nan 8.230 nan 0.000 0.549 122 T N 7.059 121.581 114.554 -0.053 0.000 2.902 122 T HA 0.436 4.782 4.350 -0.005 0.000 0.283 122 T C -0.289 174.383 174.700 -0.047 0.000 1.009 122 T CA -0.244 61.827 62.100 -0.048 0.000 1.051 122 T CB 0.962 69.817 68.868 -0.022 0.000 0.999 122 T HN 0.593 nan 8.240 nan 0.000 0.474 123 L N 4.220 125.411 121.223 -0.053 0.000 2.264 123 L HA 0.367 4.703 4.340 -0.005 0.000 0.287 123 L C 1.147 178.079 176.870 0.103 0.000 1.039 123 L CA -0.411 54.424 54.840 -0.009 0.000 0.829 123 L CB 0.754 42.712 42.059 -0.169 0.000 1.211 123 L HN 0.599 nan 8.230 nan 0.000 0.427 124 L N 1.724 123.026 121.223 0.131 0.000 2.131 124 L HA 0.051 4.387 4.340 -0.005 0.000 0.206 124 L C 0.950 177.904 176.870 0.140 0.000 1.087 124 L CA 0.662 55.569 54.840 0.112 0.000 0.767 124 L CB -0.009 42.097 42.059 0.078 0.000 0.917 124 L HN 0.788 nan 8.230 nan 0.000 0.441 125 S N -2.394 113.429 115.700 0.204 0.000 2.627 125 S HA 0.700 5.166 4.470 -0.005 0.000 0.268 125 S C -0.225 174.449 174.600 0.124 0.000 1.130 125 S CA -0.179 58.113 58.200 0.153 0.000 0.819 125 S CB 1.729 64.969 63.200 0.066 0.000 1.100 125 S HN 0.437 nan 8.310 nan 0.000 0.465 126 R N 0.000 120.450 120.500 -0.083 0.000 2.786 126 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 126 R CA 0.000 55.908 56.100 -0.321 0.000 0.921 126 R CB 0.000 30.157 30.300 -0.239 0.000 0.687 126 R HN 0.000 nan 8.270 nan 0.000 0.535