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 2ifx_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXIRLLYLLV KPAGXSDETF RAECLRHYEX SHDVPGLHKY EVRLVAEQPX DATA SEQUENCE XXXXXXXXXX HVDAIGECWF KDDAAYATYX ASDIRKAWFE HGKTFIGQLK DATA SEQUENCE PFRTAPVA 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.924 174.900 0.040 0.000 0.946 0 G CA 0.000 45.116 45.100 0.026 0.000 0.502 3 R N 5.881 126.368 120.500 -0.022 0.000 2.502 3 R HA 0.781 5.121 4.340 -0.000 0.000 0.300 3 R C -1.520 174.706 176.300 -0.122 0.000 0.984 3 R CA -0.765 55.219 56.100 -0.195 0.000 0.882 3 R CB 2.331 32.379 30.300 -0.421 0.000 1.180 3 R HN 0.430 nan 8.270 nan 0.000 0.444 4 L N 4.018 125.208 121.223 -0.056 0.000 2.346 4 L HA 0.579 4.919 4.340 -0.000 0.000 0.276 4 L C -0.938 175.803 176.870 -0.213 0.000 1.006 4 L CA -1.107 53.678 54.840 -0.092 0.000 0.817 4 L CB 1.706 43.830 42.059 0.107 0.000 1.272 4 L HN 0.331 nan 8.230 nan 0.000 0.421 5 L N 2.896 123.930 121.223 -0.315 0.000 2.346 5 L HA 0.597 4.937 4.340 -0.000 0.000 0.274 5 L C -1.501 175.188 176.870 -0.302 0.000 1.007 5 L CA -0.099 54.636 54.840 -0.173 0.000 0.818 5 L CB 1.725 43.747 42.059 -0.061 0.000 1.284 5 L HN 0.279 nan 8.230 nan 0.000 0.424 6 Y N 4.370 124.773 120.300 0.170 0.000 2.373 6 Y HA 0.540 5.090 4.550 -0.000 0.000 0.336 6 Y C -0.747 175.231 175.900 0.130 0.000 0.979 6 Y CA -0.766 57.415 58.100 0.136 0.000 1.080 6 Y CB 1.674 40.196 38.460 0.102 0.000 1.190 6 Y HN 0.319 nan 8.280 nan 0.000 0.446 7 L N 5.172 126.547 121.223 0.253 0.000 2.276 7 L HA 0.503 4.843 4.340 -0.000 0.000 0.286 7 L C -0.697 176.253 176.870 0.133 0.000 1.061 7 L CA -0.456 54.491 54.840 0.178 0.000 0.807 7 L CB 0.641 42.796 42.059 0.159 0.000 1.177 7 L HN 0.481 nan 8.230 nan 0.000 0.429 8 L N 4.354 125.654 121.223 0.129 0.000 2.329 8 L HA 0.656 4.996 4.340 -0.000 0.000 0.279 8 L C -0.518 176.384 176.870 0.053 0.000 1.014 8 L CA -0.869 54.034 54.840 0.104 0.000 0.814 8 L CB 2.190 44.374 42.059 0.208 0.000 1.257 8 L HN 0.263 nan 8.230 nan 0.000 0.424 9 V N 2.276 122.178 119.914 -0.021 0.000 2.555 9 V HA 0.329 4.449 4.120 -0.000 0.000 0.302 9 V C -0.001 175.990 176.094 -0.173 0.000 1.038 9 V CA -0.964 61.276 62.300 -0.099 0.000 0.887 9 V CB 1.919 33.708 31.823 -0.056 0.000 0.991 9 V HN 0.783 nan 8.190 nan 0.000 0.434 10 K N 4.377 124.542 120.400 -0.392 0.000 2.202 10 K HA 0.479 4.799 4.320 -0.000 0.000 0.264 10 K C -2.668 173.846 176.600 -0.143 0.000 1.010 10 K CA -1.347 54.716 56.287 -0.372 0.000 0.940 10 K CB 0.361 32.413 32.500 -0.746 0.000 0.983 10 K HN 0.310 nan 8.250 nan 0.000 0.475 11 P HA -0.052 nan 4.420 nan 0.000 0.268 11 P C -0.903 176.373 177.300 -0.039 0.000 1.208 11 P CA -0.106 62.973 63.100 -0.035 0.000 0.777 11 P CB 0.521 32.223 31.700 0.002 0.000 0.875 12 A N 2.476 125.274 122.820 -0.037 0.000 2.548 12 A HA 0.464 4.784 4.320 -0.000 0.000 0.247 12 A C 1.000 178.572 177.584 -0.021 0.000 1.067 12 A CA 1.003 53.019 52.037 -0.034 0.000 0.757 12 A CB -1.484 17.498 19.000 -0.030 0.000 0.996 12 A HN 0.874 nan 8.150 nan 0.000 0.504 16 D N 1.104 121.561 120.400 0.096 0.000 2.149 16 D HA -0.089 4.551 4.640 -0.000 0.000 0.198 16 D C 1.631 178.033 176.300 0.170 0.000 0.990 16 D CA 1.919 56.009 54.000 0.149 0.000 0.839 16 D CB -0.126 40.736 40.800 0.105 0.000 0.948 16 D HN 0.743 nan 8.370 nan 0.000 0.460 17 E N 0.196 120.462 120.200 0.109 0.000 2.038 17 E HA -0.142 4.208 4.350 -0.000 0.000 0.195 17 E C 1.939 178.590 176.600 0.086 0.000 1.000 17 E CA 1.750 58.200 56.400 0.083 0.000 0.803 17 E CB -0.369 29.366 29.700 0.058 0.000 0.750 17 E HN 0.093 nan 8.360 nan 0.000 0.448 18 T N 0.116 114.730 114.554 0.100 0.000 2.777 18 T HA -0.101 4.248 4.350 -0.000 0.000 0.266 18 T C 1.457 176.225 174.700 0.114 0.000 1.040 18 T CA 1.115 63.270 62.100 0.091 0.000 1.141 18 T CB -0.524 68.400 68.868 0.094 0.000 0.868 18 T HN 0.235 nan 8.240 nan 0.000 0.444 19 F N 2.297 122.271 119.950 0.040 0.000 2.095 19 F HA -0.085 4.442 4.527 -0.000 0.000 0.298 19 F C 2.527 178.333 175.800 0.010 0.000 1.104 19 F CA 1.440 59.476 58.000 0.061 0.000 1.232 19 F CB -0.237 38.822 39.000 0.098 0.000 0.987 19 F HN -0.086 nan 8.300 nan 0.000 0.475 20 R N 0.294 120.794 120.500 0.000 0.000 2.081 20 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 20 R C 2.328 178.533 176.300 -0.159 0.000 1.131 20 R CA 1.354 57.391 56.100 -0.104 0.000 0.960 20 R CB -0.662 29.656 30.300 0.031 0.000 0.856 20 R HN 0.379 nan 8.270 nan 0.000 0.436 21 A N 1.039 123.802 122.820 -0.095 0.000 1.933 21 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 21 A C 1.879 179.372 177.584 -0.153 0.000 1.175 21 A CA 1.390 53.380 52.037 -0.080 0.000 0.628 21 A CB -0.302 18.685 19.000 -0.022 0.000 0.814 21 A HN 0.358 nan 8.150 nan 0.000 0.444 22 E N -0.531 119.503 120.200 -0.276 0.000 2.152 22 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 22 E C 2.133 178.204 176.600 -0.883 0.000 0.983 22 E CA 0.992 57.114 56.400 -0.464 0.000 0.818 22 E CB -0.622 28.796 29.700 -0.470 0.000 0.758 22 E HN 0.647 nan 8.360 nan 0.000 0.467 23 C N 0.750 119.504 119.300 -0.911 0.000 2.429 23 C HA -0.106 4.354 4.460 -0.000 0.000 0.277 23 C C 2.722 177.640 174.990 -0.120 0.000 1.262 23 C CA 0.358 59.013 59.018 -0.606 0.000 1.733 23 C CB -0.992 26.495 27.740 -0.422 0.000 2.010 23 C HN 0.346 nan 8.230 nan 0.000 0.483 24 L N 1.546 122.711 121.223 -0.096 0.000 2.017 24 L HA -0.086 4.253 4.340 -0.000 0.000 0.208 24 L C 2.690 179.631 176.870 0.118 0.000 1.073 24 L CA 1.908 56.785 54.840 0.062 0.000 0.745 24 L CB -0.913 41.160 42.059 0.024 0.000 0.894 24 L HN 0.274 nan 8.230 nan 0.000 0.432 25 R N -1.778 118.735 120.500 0.022 0.000 2.091 25 R HA -0.273 4.067 4.340 -0.000 0.000 0.238 25 R C 2.434 178.759 176.300 0.041 0.000 1.136 25 R CA 1.872 57.971 56.100 -0.001 0.000 0.959 25 R CB -0.463 29.805 30.300 -0.053 0.000 0.856 25 R HN 0.551 nan 8.270 nan 0.000 0.437 26 H N -0.869 118.228 119.070 0.044 0.000 2.353 26 H HA -0.194 4.362 4.556 -0.000 0.000 0.300 26 H C 1.652 177.213 175.328 0.389 0.000 1.090 26 H CA 2.178 58.392 56.048 0.275 0.000 1.327 26 H CB -0.414 29.541 29.762 0.322 0.000 1.383 26 H HN 0.347 nan 8.280 nan 0.000 0.508 27 Y N 1.466 121.951 120.300 0.307 0.000 2.145 27 Y HA -0.081 4.469 4.550 -0.000 0.000 0.286 27 Y C 0.991 176.873 175.900 -0.031 0.000 1.145 27 Y CA 1.307 59.560 58.100 0.255 0.000 1.148 27 Y CB -0.298 38.292 38.460 0.217 0.000 0.981 27 Y HN 0.285 nan 8.280 nan 0.000 0.507 31 H N 2.036 120.842 119.070 -0.440 0.000 2.545 31 H HA 0.189 4.745 4.556 -0.000 0.000 0.282 31 H C 0.193 175.358 175.328 -0.271 0.000 1.020 31 H CA 1.427 57.278 56.048 -0.328 0.000 1.243 31 H CB -0.091 29.497 29.762 -0.290 0.000 1.377 31 H HN 0.515 nan 8.280 nan 0.000 0.581 32 D N 0.447 120.719 120.400 -0.212 0.000 2.440 32 D HA 0.097 4.737 4.640 -0.000 0.000 0.216 32 D C 0.086 176.265 176.300 -0.201 0.000 1.150 32 D CA 0.021 53.920 54.000 -0.168 0.000 0.832 32 D CB 1.002 41.718 40.800 -0.139 0.000 0.992 32 D HN -0.009 nan 8.370 nan 0.000 0.502 33 V N 2.820 122.560 119.914 -0.290 0.000 2.385 33 V HA 0.229 4.349 4.120 -0.000 0.000 0.269 33 V C -2.063 173.992 176.094 -0.065 0.000 1.043 33 V CA -1.637 60.518 62.300 -0.241 0.000 0.906 33 V CB 1.197 32.751 31.823 -0.449 0.000 0.995 33 V HN -0.129 nan 8.190 nan 0.000 0.467 34 P HA 0.203 nan 4.420 nan 0.000 0.266 34 P C 1.109 178.517 177.300 0.180 0.000 1.195 34 P CA 1.355 64.486 63.100 0.052 0.000 0.768 34 P CB 0.670 32.383 31.700 0.022 0.000 0.838 35 G N 1.462 110.374 108.800 0.186 0.000 2.304 35 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.252 35 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.252 35 G C -0.102 175.010 174.900 0.353 0.000 1.014 35 G CA 0.072 45.343 45.100 0.285 0.000 0.619 35 G HN 0.602 nan 8.290 nan 0.000 0.525 36 L N 1.505 122.887 121.223 0.264 0.000 2.281 36 L HA 0.579 4.919 4.340 -0.000 0.000 0.285 36 L C 1.458 178.342 176.870 0.022 0.000 1.074 36 L CA 0.046 54.915 54.840 0.048 0.000 0.817 36 L CB 0.654 42.719 42.059 0.010 0.000 1.168 36 L HN 0.316 nan 8.230 nan 0.000 0.434 37 H N 5.038 124.064 119.070 -0.073 0.000 2.415 37 H HA 0.116 4.672 4.556 -0.000 0.000 0.297 37 H C -0.031 175.259 175.328 -0.064 0.000 1.048 37 H CA 0.865 56.894 56.048 -0.031 0.000 1.365 37 H CB 0.643 30.413 29.762 0.012 0.000 1.421 37 H HN 0.643 nan 8.280 nan 0.000 0.533 38 K N -0.753 119.601 120.400 -0.076 0.000 2.578 38 K HA 0.191 4.510 4.320 -0.000 0.000 0.269 38 K C -2.385 174.365 176.600 0.250 0.000 0.941 38 K CA -0.743 55.469 56.287 -0.126 0.000 0.847 38 K CB 2.043 34.252 32.500 -0.485 0.000 1.397 38 K HN 0.030 nan 8.250 nan 0.000 0.422 39 Y N 1.263 121.634 120.300 0.117 0.000 2.524 39 Y HA 0.503 5.052 4.550 -0.000 0.000 0.347 39 Y C -1.664 174.504 175.900 0.446 0.000 1.005 39 Y CA -0.567 57.755 58.100 0.370 0.000 1.025 39 Y CB 2.235 40.873 38.460 0.296 0.000 1.275 39 Y HN 0.748 nan 8.280 nan 0.000 0.460 40 E N 3.973 124.055 120.200 -0.196 0.000 2.331 40 E HA 0.630 4.980 4.350 -0.000 0.000 0.275 40 E C -2.284 174.027 176.600 -0.481 0.000 0.895 40 E CA -0.864 55.433 56.400 -0.172 0.000 0.753 40 E CB 2.456 32.232 29.700 0.126 0.000 1.216 40 E HN 0.566 nan 8.360 nan 0.000 0.434 41 V N 4.571 124.319 119.914 -0.276 0.000 2.686 41 V HA 0.655 4.775 4.120 -0.000 0.000 0.306 41 V C -1.517 174.544 176.094 -0.054 0.000 1.065 41 V CA -0.434 61.797 62.300 -0.115 0.000 0.894 41 V CB 1.774 33.642 31.823 0.077 0.000 1.004 41 V HN 0.723 nan 8.190 nan 0.000 0.424 42 R N 5.365 125.868 120.500 0.006 0.000 2.744 42 R HA 0.650 4.990 4.340 -0.000 0.000 0.279 42 R C -1.199 175.143 176.300 0.069 0.000 0.977 42 R CA -0.822 55.287 56.100 0.016 0.000 0.906 42 R CB 2.378 32.687 30.300 0.014 0.000 1.197 42 R HN 0.650 nan 8.270 nan 0.000 0.463 43 L N 1.815 123.082 121.223 0.074 0.000 2.418 43 L HA 0.339 4.679 4.340 -0.000 0.000 0.265 43 L C -0.097 176.824 176.870 0.085 0.000 1.143 43 L CA -0.842 54.074 54.840 0.127 0.000 0.809 43 L CB 1.271 43.405 42.059 0.125 0.000 1.124 43 L HN 0.268 nan 8.230 nan 0.000 0.456 44 V N 2.523 122.484 119.914 0.078 0.000 2.385 44 V HA 0.172 4.292 4.120 -0.000 0.000 0.269 44 V C 0.906 177.017 176.094 0.029 0.000 1.043 44 V CA 0.201 62.514 62.300 0.021 0.000 0.906 44 V CB 0.915 32.711 31.823 -0.045 0.000 0.995 44 V HN 1.016 nan 8.190 nan 0.000 0.467 45 A N 4.321 127.158 122.820 0.029 0.000 1.911 45 A HA 0.186 4.505 4.320 -0.000 0.000 0.212 45 A C 0.890 178.494 177.584 0.033 0.000 1.189 45 A CA 0.527 52.587 52.037 0.037 0.000 0.639 45 A CB 0.182 19.201 19.000 0.031 0.000 0.839 45 A HN 0.719 nan 8.150 nan 0.000 0.449 46 E N -0.272 119.939 120.200 0.018 0.000 2.292 46 E HA 0.422 4.772 4.350 -0.000 0.000 0.272 46 E C -1.242 175.357 176.600 -0.001 0.000 0.881 46 E CA -0.482 55.928 56.400 0.017 0.000 0.754 46 E CB 1.261 30.971 29.700 0.016 0.000 1.201 46 E HN 0.471 nan 8.360 nan 0.000 0.425 47 Q N 2.259 122.059 119.800 -0.000 0.000 2.240 47 Q HA 0.503 4.843 4.340 -0.000 0.000 0.260 47 Q C -1.882 174.118 176.000 0.000 0.000 1.018 47 Q CA -1.766 54.027 55.803 -0.016 0.000 0.898 47 Q CB 1.262 29.982 28.738 -0.031 0.000 1.301 47 Q HN 0.514 nan 8.270 nan 0.000 0.469 61 V N 5.438 125.120 119.914 -0.387 0.000 2.435 61 V HA 0.194 4.314 4.120 -0.000 0.000 0.290 61 V C 0.234 176.116 176.094 -0.354 0.000 1.030 61 V CA -0.257 61.903 62.300 -0.234 0.000 0.881 61 V CB 1.746 33.502 31.823 -0.112 0.000 0.983 61 V HN 0.903 nan 8.190 nan 0.000 0.445 62 D N 2.762 123.067 120.400 -0.160 0.000 2.338 62 D HA 0.350 4.990 4.640 -0.000 0.000 0.208 62 D C 0.486 176.880 176.300 0.157 0.000 0.997 62 D CA 0.914 54.858 54.000 -0.094 0.000 0.880 62 D CB 1.377 41.947 40.800 -0.383 0.000 0.980 62 D HN 0.647 nan 8.370 nan 0.000 0.509 63 A N 0.221 123.170 122.820 0.214 0.000 2.610 63 A HA 0.641 4.960 4.320 -0.000 0.000 0.291 63 A C -1.615 176.083 177.584 0.190 0.000 1.086 63 A CA -0.591 51.607 52.037 0.268 0.000 0.677 63 A CB 1.217 20.481 19.000 0.440 0.000 1.278 63 A HN -0.002 nan 8.150 nan 0.000 0.414 64 I N 1.228 121.890 120.570 0.153 0.000 2.418 64 I HA 0.567 4.737 4.170 -0.000 0.000 0.287 64 I C 0.603 176.806 176.117 0.143 0.000 1.008 64 I CA -0.455 60.930 61.300 0.140 0.000 1.104 64 I CB 2.145 40.197 38.000 0.087 0.000 1.264 64 I HN 0.782 nan 8.210 nan 0.000 0.438 65 G N 4.150 113.080 108.800 0.218 0.000 2.432 65 G HA2 0.666 4.626 3.960 -0.000 0.000 0.331 65 G HA3 0.666 4.626 3.960 -0.000 0.000 0.331 65 G C -1.406 173.663 174.900 0.281 0.000 1.170 65 G CA -0.304 44.923 45.100 0.212 0.000 0.943 65 G HN 0.621 nan 8.290 nan 0.000 0.483 66 E N 0.046 120.330 120.200 0.141 0.000 2.290 66 E HA 0.449 4.799 4.350 -0.000 0.000 0.274 66 E C -1.318 175.462 176.600 0.301 0.000 0.889 66 E CA -0.653 55.825 56.400 0.129 0.000 0.760 66 E CB 1.804 31.407 29.700 -0.163 0.000 1.206 66 E HN 0.508 nan 8.360 nan 0.000 0.419 67 C N 4.624 124.111 119.300 0.311 0.000 2.382 67 C HA 0.555 5.015 4.460 -0.000 0.000 0.327 67 C C -0.735 174.210 174.990 -0.075 0.000 1.250 67 C CA -0.557 58.653 59.018 0.320 0.000 1.707 67 C CB 0.254 28.250 27.740 0.426 0.000 2.272 67 C HN 0.631 nan 8.230 nan 0.000 0.506 68 W N 2.091 123.204 121.300 -0.313 0.000 2.632 68 W HA 0.595 5.255 4.660 -0.000 0.000 0.328 68 W C -1.251 174.924 176.519 -0.573 0.000 1.044 68 W CA -0.441 56.758 57.345 -0.243 0.000 1.225 68 W CB 1.555 31.030 29.460 0.024 0.000 1.396 68 W HN 0.523 nan 8.180 nan 0.000 0.499 69 F N 1.530 121.651 119.950 0.286 0.000 2.547 69 F HA 0.301 4.827 4.527 -0.000 0.000 0.316 69 F C 1.155 177.030 175.800 0.125 0.000 1.121 69 F CA -1.017 57.096 58.000 0.187 0.000 0.911 69 F CB 1.828 40.918 39.000 0.150 0.000 1.179 69 F HN 0.214 nan 8.300 nan 0.000 0.443 70 K N 0.485 121.021 120.400 0.227 0.000 2.097 70 K HA -0.087 4.233 4.320 -0.000 0.000 0.206 70 K C -0.414 176.251 176.600 0.108 0.000 1.049 70 K CA 1.636 57.973 56.287 0.083 0.000 0.933 70 K CB -0.178 32.341 32.500 0.031 0.000 0.717 70 K HN 0.824 nan 8.250 nan 0.000 0.442 71 D N -2.747 117.746 120.400 0.155 0.000 2.738 71 D HA 0.053 4.692 4.640 -0.000 0.000 0.308 71 D C -0.237 176.141 176.300 0.129 0.000 1.311 71 D CA -0.663 53.404 54.000 0.113 0.000 0.799 71 D CB -0.009 40.837 40.800 0.078 0.000 1.332 71 D HN -0.330 nan 8.370 nan 0.000 0.441 72 D N -0.255 120.196 120.400 0.086 0.000 2.123 72 D HA -0.120 4.520 4.640 -0.000 0.000 0.196 72 D C 1.948 178.323 176.300 0.124 0.000 0.992 72 D CA 2.267 56.322 54.000 0.091 0.000 0.833 72 D CB -0.421 40.412 40.800 0.056 0.000 0.954 72 D HN 0.509 nan 8.370 nan 0.000 0.455 73 A N 1.024 123.904 122.820 0.100 0.000 1.902 73 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 73 A C 2.341 179.993 177.584 0.113 0.000 1.181 73 A CA 2.193 54.285 52.037 0.090 0.000 0.623 73 A CB -0.680 18.363 19.000 0.070 0.000 0.818 73 A HN 0.240 nan 8.150 nan 0.000 0.443 74 A N -1.548 121.362 122.820 0.149 0.000 1.902 74 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 74 A C 2.158 179.872 177.584 0.216 0.000 1.181 74 A CA 1.703 53.859 52.037 0.199 0.000 0.623 74 A CB -0.835 18.317 19.000 0.254 0.000 0.818 74 A HN 0.712 nan 8.150 nan 0.000 0.443 75 Y N 0.576 120.886 120.300 0.017 0.000 2.224 75 Y HA -0.058 4.492 4.550 -0.000 0.000 0.289 75 Y C 2.613 178.503 175.900 -0.016 0.000 1.146 75 Y CA 1.019 58.993 58.100 -0.210 0.000 1.182 75 Y CB -0.415 37.798 38.460 -0.411 0.000 0.983 75 Y HN 0.315 nan 8.280 nan 0.000 0.524 76 A N -0.862 121.985 122.820 0.044 0.000 1.902 76 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 76 A C 2.235 179.803 177.584 -0.026 0.000 1.181 76 A CA 2.220 54.255 52.037 -0.004 0.000 0.623 76 A CB -1.277 17.751 19.000 0.046 0.000 0.818 76 A HN 0.476 nan 8.150 nan 0.000 0.443 77 T N -1.298 113.275 114.554 0.032 0.000 2.708 77 T HA -0.067 4.283 4.350 -0.000 0.000 0.266 77 T C 1.087 175.812 174.700 0.042 0.000 1.037 77 T CA 1.309 63.434 62.100 0.041 0.000 1.146 77 T CB -0.465 68.450 68.868 0.077 0.000 0.865 77 T HN 0.508 nan 8.240 nan 0.000 0.435 81 S N 0.684 116.288 115.700 -0.161 0.000 2.523 81 S HA 0.346 4.816 4.470 -0.000 0.000 0.275 81 S C 0.490 174.995 174.600 -0.159 0.000 1.281 81 S CA -0.007 58.108 58.200 -0.141 0.000 1.050 81 S CB 0.497 63.615 63.200 -0.136 0.000 0.937 81 S HN 0.246 nan 8.310 nan 0.000 0.492 82 D N 4.361 124.698 120.400 -0.104 0.000 2.219 82 D HA -0.036 4.604 4.640 -0.000 0.000 0.205 82 D C 1.637 177.893 176.300 -0.072 0.000 0.970 82 D CA 1.041 54.991 54.000 -0.084 0.000 0.851 82 D CB -0.055 40.714 40.800 -0.052 0.000 0.943 82 D HN 0.635 nan 8.370 nan 0.000 0.488 83 I N 0.483 121.009 120.570 -0.074 0.000 2.252 83 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 83 I C 2.597 178.686 176.117 -0.047 0.000 1.102 83 I CA 0.717 61.985 61.300 -0.054 0.000 1.385 83 I CB -0.139 37.821 38.000 -0.067 0.000 1.064 83 I HN -0.083 nan 8.210 nan 0.000 0.414 84 R N 1.756 122.172 120.500 -0.139 0.000 2.091 84 R HA -0.209 4.131 4.340 -0.000 0.000 0.238 84 R C 2.210 178.396 176.300 -0.189 0.000 1.136 84 R CA 1.672 57.649 56.100 -0.204 0.000 0.959 84 R CB -0.110 29.814 30.300 -0.626 0.000 0.856 84 R HN 0.288 nan 8.270 nan 0.000 0.437 85 K N 0.058 120.314 120.400 -0.240 0.000 2.063 85 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 85 K C 2.134 178.760 176.600 0.043 0.000 1.048 85 K CA 1.643 57.833 56.287 -0.163 0.000 0.928 85 K CB -0.218 32.201 32.500 -0.135 0.000 0.713 85 K HN 0.260 nan 8.250 nan 0.000 0.442 86 A N 0.683 123.547 122.820 0.073 0.000 1.933 86 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 86 A C 1.894 179.647 177.584 0.281 0.000 1.175 86 A CA 1.223 53.345 52.037 0.142 0.000 0.628 86 A CB -0.777 18.281 19.000 0.098 0.000 0.814 86 A HN 0.565 nan 8.150 nan 0.000 0.444 87 W N -0.031 121.332 121.300 0.105 0.000 2.355 87 W HA -0.140 4.520 4.660 -0.000 0.000 0.309 87 W C 1.666 178.441 176.519 0.428 0.000 1.206 87 W CA 1.559 59.021 57.345 0.194 0.000 1.284 87 W CB -0.698 28.809 29.460 0.079 0.000 1.145 87 W HN 0.298 nan 8.180 nan 0.000 0.502 88 F N 1.319 121.318 119.950 0.081 0.000 2.126 88 F HA -0.204 4.323 4.527 -0.000 0.000 0.299 88 F C 2.463 178.232 175.800 -0.052 0.000 1.096 88 F CA 1.875 59.827 58.000 -0.080 0.000 1.255 88 F CB -1.227 37.732 39.000 -0.068 0.000 0.997 88 F HN -0.131 nan 8.300 nan 0.000 0.479 89 E N -0.808 119.519 120.200 0.212 0.000 2.118 89 E HA -0.250 4.099 4.350 -0.000 0.000 0.195 89 E C 2.303 178.970 176.600 0.112 0.000 0.992 89 E CA 1.258 57.730 56.400 0.120 0.000 0.804 89 E CB -0.850 28.920 29.700 0.117 0.000 0.741 89 E HN 0.549 nan 8.360 nan 0.000 0.458 90 H N 0.192 119.337 119.070 0.125 0.000 2.353 90 H HA -0.083 4.473 4.556 -0.000 0.000 0.300 90 H C 2.029 177.407 175.328 0.084 0.000 1.090 90 H CA 1.655 57.802 56.048 0.165 0.000 1.327 90 H CB -0.141 29.797 29.762 0.294 0.000 1.383 90 H HN 0.201 nan 8.280 nan 0.000 0.508 91 G N 1.159 109.843 108.800 -0.193 0.000 2.505 91 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.220 91 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.220 91 G C 1.807 176.297 174.900 -0.683 0.000 1.145 91 G CA 0.959 45.608 45.100 -0.752 0.000 0.761 91 G HN 0.411 nan 8.290 nan 0.000 0.571 92 K N -0.169 120.015 120.400 -0.361 0.000 2.280 92 K HA -0.043 4.277 4.320 -0.000 0.000 0.202 92 K C 2.602 179.072 176.600 -0.217 0.000 1.047 92 K CA 1.263 57.394 56.287 -0.261 0.000 0.942 92 K CB -0.167 32.255 32.500 -0.130 0.000 0.739 92 K HN 0.230 nan 8.250 nan 0.000 0.457 93 T N 0.790 115.220 114.554 -0.205 0.000 2.821 93 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 93 T C 1.229 175.922 174.700 -0.011 0.000 1.046 93 T CA 1.280 63.323 62.100 -0.094 0.000 1.139 93 T CB -0.071 68.741 68.868 -0.094 0.000 0.871 93 T HN 0.423 nan 8.240 nan 0.000 0.454 94 F N -0.692 119.119 119.950 -0.232 0.000 2.798 94 F HA 0.549 5.076 4.527 -0.000 0.000 0.328 94 F C -0.165 175.667 175.800 0.053 0.000 1.098 94 F CA -1.213 56.746 58.000 -0.068 0.000 1.172 94 F CB 0.086 39.005 39.000 -0.134 0.000 1.072 94 F HN -0.092 nan 8.300 nan 0.000 0.555 95 I N 1.676 121.886 120.570 -0.599 0.000 2.359 95 I HA 0.417 4.587 4.170 -0.000 0.000 0.284 95 I C 1.237 177.206 176.117 -0.246 0.000 1.018 95 I CA -0.707 60.329 61.300 -0.441 0.000 1.173 95 I CB 1.473 39.067 38.000 -0.677 0.000 1.326 95 I HN 0.270 nan 8.210 nan 0.000 0.462 96 G N 5.267 113.984 108.800 -0.137 0.000 2.396 96 G HA2 0.023 3.983 3.960 -0.000 0.000 0.214 96 G HA3 0.023 3.983 3.960 -0.000 0.000 0.214 96 G C 0.494 175.331 174.900 -0.104 0.000 1.166 96 G CA 0.519 45.555 45.100 -0.106 0.000 0.793 96 G HN 0.590 nan 8.290 nan 0.000 0.533 97 Q N -1.289 118.451 119.800 -0.100 0.000 2.456 97 Q HA 0.702 5.042 4.340 -0.000 0.000 0.284 97 Q C -2.001 173.951 176.000 -0.080 0.000 1.061 97 Q CA -0.822 54.931 55.803 -0.083 0.000 0.799 97 Q CB 2.987 31.691 28.738 -0.057 0.000 1.445 97 Q HN 0.142 nan 8.270 nan 0.000 0.411 98 L N 1.247 122.430 121.223 -0.067 0.000 2.472 98 L HA 0.621 4.960 4.340 -0.000 0.000 0.260 98 L C -2.114 174.737 176.870 -0.031 0.000 0.963 98 L CA -0.417 54.401 54.840 -0.038 0.000 0.829 98 L CB 2.215 44.228 42.059 -0.077 0.000 1.348 98 L HN 0.533 nan 8.230 nan 0.000 0.408 99 K N 5.567 125.954 120.400 -0.022 0.000 2.535 99 K HA 0.740 5.060 4.320 -0.000 0.000 0.253 99 K C -2.860 173.586 176.600 -0.256 0.000 0.953 99 K CA -1.808 54.375 56.287 -0.174 0.000 0.863 99 K CB 1.702 34.086 32.500 -0.194 0.000 1.111 99 K HN 0.374 nan 8.250 nan 0.000 0.431 100 P HA 0.474 nan 4.420 nan 0.000 0.290 100 P C -1.186 175.755 177.300 -0.600 0.000 1.283 100 P CA -0.531 62.344 63.100 -0.375 0.000 0.869 100 P CB 0.892 32.539 31.700 -0.088 0.000 1.100 101 F N -0.075 119.702 119.950 -0.288 0.000 2.581 101 F HA 0.475 5.001 4.527 -0.000 0.000 0.311 101 F C 0.711 176.384 175.800 -0.210 0.000 1.113 101 F CA -0.752 57.133 58.000 -0.190 0.000 0.935 101 F CB 2.524 41.428 39.000 -0.160 0.000 1.232 101 F HN 0.103 nan 8.300 nan 0.000 0.445 102 R N 1.467 121.996 120.500 0.047 0.000 2.312 102 R HA 0.599 4.939 4.340 -0.000 0.000 0.311 102 R C -0.477 175.811 176.300 -0.019 0.000 1.004 102 R CA -0.262 55.823 56.100 -0.025 0.000 0.902 102 R CB 1.233 31.505 30.300 -0.046 0.000 1.073 102 R HN 0.852 nan 8.270 nan 0.000 0.457 103 T N 0.339 114.855 114.554 -0.063 0.000 2.952 103 T HA 0.829 5.179 4.350 -0.000 0.000 0.286 103 T C -0.458 174.201 174.700 -0.068 0.000 1.024 103 T CA -0.821 61.232 62.100 -0.078 0.000 1.029 103 T CB 1.977 70.772 68.868 -0.121 0.000 1.094 103 T HN 0.599 nan 8.240 nan 0.000 0.515 104 A N 1.744 124.528 122.820 -0.060 0.000 2.515 104 A HA 0.861 5.180 4.320 -0.000 0.000 0.296 104 A C -2.589 174.971 177.584 -0.040 0.000 1.094 104 A CA -1.549 50.461 52.037 -0.044 0.000 0.718 104 A CB 0.308 19.288 19.000 -0.034 0.000 1.307 104 A HN 0.863 nan 8.150 nan 0.000 0.408 105 P HA 0.298 nan 4.420 nan 0.000 0.274 105 P C 0.850 178.138 177.300 -0.020 0.000 1.231 105 P CA -0.159 62.929 63.100 -0.020 0.000 0.790 105 P CB 1.046 32.741 31.700 -0.008 0.000 0.951 106 V N -1.829 118.074 119.914 -0.019 0.000 3.461 106 V HA 0.271 4.391 4.120 -0.000 0.000 0.267 106 V C 0.789 176.876 176.094 -0.012 0.000 1.186 106 V CA 0.825 63.115 62.300 -0.018 0.000 1.154 106 V CB -1.106 30.705 31.823 -0.019 0.000 0.802 106 V HN 0.664 nan 8.190 nan 0.000 0.474 107 A N 0.000 122.815 122.820 -0.008 0.000 2.254 107 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 107 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 107 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 107 A HN 0.000 nan 8.150 nan 0.000 0.486