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 1yd6_1_D DATA FIRST_RESID 2 DATA SEQUENCE NERLKEKLAV LPEQPGCYLM KDKHGTVIYV GKAKSLKERV RSYFTGTHDG DATA SEQUENCE KTQRLVEEIA DFEYIVTSSN AEALILEMNL IKKHDPKYNV MLKDDK 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.489 175.510 -0.034 0.000 1.280 2 N CA 0.000 53.035 53.050 -0.024 0.000 0.885 2 N CB 0.000 38.472 38.487 -0.026 0.000 1.341 3 E N 1.723 121.906 120.200 -0.027 0.000 2.051 3 E HA -0.079 4.271 4.350 -0.001 0.000 0.189 3 E C 1.998 178.578 176.600 -0.033 0.000 0.979 3 E CA 1.569 57.953 56.400 -0.026 0.000 0.803 3 E CB 0.094 29.782 29.700 -0.019 0.000 0.761 3 E HN 0.651 nan 8.360 nan 0.000 0.451 4 R N 0.859 121.336 120.500 -0.039 0.000 2.083 4 R HA -0.157 4.183 4.340 -0.001 0.000 0.237 4 R C 2.262 178.523 176.300 -0.065 0.000 1.137 4 R CA 1.715 57.785 56.100 -0.051 0.000 0.951 4 R CB -1.651 28.614 30.300 -0.058 0.000 0.851 4 R HN 0.273 nan 8.270 nan 0.000 0.434 5 L N 0.356 121.537 121.223 -0.069 0.000 2.083 5 L HA -0.036 4.303 4.340 -0.001 0.000 0.209 5 L C 3.108 179.942 176.870 -0.061 0.000 1.083 5 L CA 2.946 57.740 54.840 -0.076 0.000 0.752 5 L CB -0.580 41.419 42.059 -0.099 0.000 0.899 5 L HN 0.518 nan 8.230 nan 0.000 0.433 6 K N -0.736 119.626 120.400 -0.063 0.000 2.057 6 K HA -0.214 4.106 4.320 -0.001 0.000 0.207 6 K C 2.066 178.658 176.600 -0.013 0.000 1.049 6 K CA 1.691 57.949 56.287 -0.048 0.000 0.931 6 K CB -1.017 31.461 32.500 -0.037 0.000 0.714 6 K HN 0.460 nan 8.250 nan 0.000 0.440 7 E N 0.768 120.961 120.200 -0.012 0.000 2.077 7 E HA -0.124 4.226 4.350 -0.001 0.000 0.193 7 E C 2.034 178.651 176.600 0.027 0.000 0.989 7 E CA 1.709 58.110 56.400 0.002 0.000 0.800 7 E CB -0.037 29.656 29.700 -0.012 0.000 0.746 7 E HN 0.659 nan 8.360 nan 0.000 0.452 8 K N -0.117 120.296 120.400 0.021 0.000 2.026 8 K HA -0.109 4.210 4.320 -0.001 0.000 0.208 8 K C 2.305 179.057 176.600 0.253 0.000 1.048 8 K CA 1.429 57.760 56.287 0.073 0.000 0.929 8 K CB -0.300 32.120 32.500 -0.133 0.000 0.713 8 K HN 0.189 nan 8.250 nan 0.000 0.439 9 L N 0.664 122.025 121.223 0.231 0.000 2.083 9 L HA -0.187 4.153 4.340 -0.001 0.000 0.209 9 L C 2.583 179.505 176.870 0.085 0.000 1.083 9 L CA 1.047 55.985 54.840 0.162 0.000 0.752 9 L CB -0.539 41.527 42.059 0.011 0.000 0.899 9 L HN 0.226 nan 8.230 nan 0.000 0.433 10 A N -0.190 122.667 122.820 0.062 0.000 1.969 10 A HA -0.112 4.208 4.320 -0.001 0.000 0.218 10 A C 1.936 179.548 177.584 0.047 0.000 1.169 10 A CA 1.685 53.746 52.037 0.039 0.000 0.635 10 A CB -0.560 18.455 19.000 0.025 0.000 0.810 10 A HN 0.342 nan 8.150 nan 0.000 0.445 11 V N -2.626 117.334 119.914 0.076 0.000 3.444 11 V HA 0.389 4.508 4.120 -0.001 0.000 0.308 11 V C 0.489 176.647 176.094 0.106 0.000 1.371 11 V CA -0.521 61.828 62.300 0.081 0.000 1.141 11 V CB -1.098 30.775 31.823 0.083 0.000 1.037 11 V HN 0.304 nan 8.190 nan 0.000 0.433 12 L N 3.690 124.964 121.223 0.084 0.000 2.578 12 L HA 0.207 4.546 4.340 -0.001 0.000 0.279 12 L C -1.637 175.199 176.870 -0.056 0.000 1.227 12 L CA -0.711 54.110 54.840 -0.032 0.000 0.900 12 L CB 0.478 42.482 42.059 -0.092 0.000 1.144 12 L HN 0.243 nan 8.230 nan 0.000 0.496 13 P HA 0.115 nan 4.420 nan 0.000 0.281 13 P C -1.059 176.207 177.300 -0.057 0.000 1.249 13 P CA -0.607 62.473 63.100 -0.034 0.000 0.810 13 P CB 0.770 32.479 31.700 0.016 0.000 1.008 14 E N 2.022 122.207 120.200 -0.024 0.000 1.972 14 E HA 0.096 4.445 4.350 -0.001 0.000 0.292 14 E C 0.078 176.674 176.600 -0.006 0.000 1.193 14 E CA -0.034 56.354 56.400 -0.020 0.000 1.228 14 E CB 0.027 29.721 29.700 -0.010 0.000 1.167 14 E HN 0.315 nan 8.360 nan 0.000 0.479 15 Q N 1.356 121.151 119.800 -0.008 0.000 2.456 15 Q HA 0.396 4.736 4.340 -0.001 0.000 0.284 15 Q C -2.612 173.401 176.000 0.023 0.000 1.061 15 Q CA -2.137 53.675 55.803 0.016 0.000 0.799 15 Q CB 2.301 31.059 28.738 0.035 0.000 1.445 15 Q HN 0.189 nan 8.270 nan 0.000 0.411 16 P HA 0.517 nan 4.420 nan 0.000 0.276 16 P C -0.260 177.086 177.300 0.076 0.000 1.244 16 P CA 0.261 63.393 63.100 0.053 0.000 0.801 16 P CB 1.220 32.948 31.700 0.046 0.000 1.006 17 G N -0.448 108.410 108.800 0.096 0.000 2.367 17 G HA2 0.307 4.266 3.960 -0.001 0.000 0.272 17 G HA3 0.307 4.266 3.960 -0.001 0.000 0.272 17 G C -1.896 173.087 174.900 0.138 0.000 1.271 17 G CA -0.404 44.768 45.100 0.120 0.000 0.893 17 G HN 0.626 nan 8.290 nan 0.000 0.485 18 C N 0.223 119.618 119.300 0.158 0.000 2.563 18 C HA 0.852 5.311 4.460 -0.001 0.000 0.314 18 C C -0.846 174.279 174.990 0.225 0.000 1.199 18 C CA -0.804 58.277 59.018 0.106 0.000 1.564 18 C CB 0.274 28.025 27.740 0.018 0.000 2.173 18 C HN 0.808 nan 8.230 nan 0.000 0.485 19 Y N 0.295 120.683 120.300 0.147 0.000 2.468 19 Y HA 0.895 5.445 4.550 -0.001 0.000 0.342 19 Y C -1.168 174.812 175.900 0.134 0.000 1.021 19 Y CA -1.596 56.624 58.100 0.200 0.000 1.079 19 Y CB 0.504 39.069 38.460 0.175 0.000 1.226 19 Y HN 0.394 nan 8.280 nan 0.000 0.460 20 L N 5.043 126.431 121.223 0.275 0.000 2.345 20 L HA 0.375 4.715 4.340 -0.001 0.000 0.274 20 L C -0.708 176.296 176.870 0.223 0.000 0.999 20 L CA -0.656 54.257 54.840 0.121 0.000 0.849 20 L CB 1.371 43.436 42.059 0.010 0.000 1.220 20 L HN 0.656 nan 8.230 nan 0.000 0.422 21 M N 2.882 122.610 119.600 0.213 0.000 2.217 21 M HA 0.356 4.836 4.480 -0.001 0.000 0.354 21 M C -0.171 176.204 176.300 0.126 0.000 1.225 21 M CA 0.167 55.583 55.300 0.194 0.000 1.137 21 M CB 0.657 33.319 32.600 0.103 0.000 1.576 21 M HN 0.432 nan 8.290 nan 0.000 0.461 22 K N 1.137 121.611 120.400 0.123 0.000 2.375 22 K HA 0.380 4.700 4.320 -0.001 0.000 0.249 22 K C -0.730 175.904 176.600 0.057 0.000 0.942 22 K CA -0.955 55.374 56.287 0.070 0.000 0.806 22 K CB 1.859 34.385 32.500 0.044 0.000 1.227 22 K HN 0.623 nan 8.250 nan 0.000 0.430 23 D N 0.797 121.213 120.400 0.027 0.000 2.451 23 D HA 0.088 4.727 4.640 -0.001 0.000 0.259 23 D C 0.597 176.847 176.300 -0.083 0.000 1.201 23 D CA -0.415 53.568 54.000 -0.028 0.000 1.028 23 D CB 0.604 41.371 40.800 -0.055 0.000 1.095 23 D HN 0.172 nan 8.370 nan 0.000 0.539 24 K N -1.132 119.149 120.400 -0.199 0.000 2.127 24 K HA -0.161 4.158 4.320 -0.001 0.000 0.208 24 K C 1.563 178.096 176.600 -0.112 0.000 1.047 24 K CA 1.494 57.659 56.287 -0.204 0.000 0.927 24 K CB -0.320 32.006 32.500 -0.290 0.000 0.716 24 K HN 0.432 nan 8.250 nan 0.000 0.450 25 H N -1.562 117.522 119.070 0.024 0.000 2.539 25 H HA 0.260 4.817 4.556 0.001 0.000 0.267 25 H C 1.201 176.536 175.328 0.013 0.000 0.982 25 H CA 0.685 56.743 56.048 0.017 0.000 1.146 25 H CB 0.338 30.111 29.762 0.018 0.000 1.382 25 H HN 0.368 nan 8.280 nan 0.000 0.577 26 G N 0.930 109.781 108.800 0.086 0.000 2.157 26 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.248 26 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.248 26 G C 0.319 175.243 174.900 0.040 0.000 0.979 26 G CA 0.361 45.490 45.100 0.049 0.000 0.650 26 G HN 0.394 nan 8.290 nan 0.000 0.529 27 T N 1.227 115.816 114.554 0.058 0.000 2.832 27 T HA 0.453 4.802 4.350 -0.001 0.000 0.296 27 T C 0.837 175.548 174.700 0.019 0.000 0.968 27 T CA -0.189 61.940 62.100 0.047 0.000 1.107 27 T CB 2.049 70.962 68.868 0.074 0.000 0.916 27 T HN 0.435 nan 8.240 nan 0.000 0.517 28 V N 5.891 125.786 119.914 -0.031 0.000 2.485 28 V HA 0.081 4.201 4.120 -0.001 0.000 0.287 28 V C 1.442 177.550 176.094 0.023 0.000 1.022 28 V CA 0.308 62.565 62.300 -0.071 0.000 1.067 28 V CB -0.186 31.449 31.823 -0.313 0.000 0.967 28 V HN 0.871 nan 8.190 nan 0.000 0.479 29 I N 2.110 122.734 120.570 0.091 0.000 4.035 29 I HA 0.429 4.599 4.170 -0.001 0.000 0.321 29 I C 0.169 176.477 176.117 0.318 0.000 1.289 29 I CA 0.186 61.602 61.300 0.194 0.000 1.236 29 I CB 0.429 38.595 38.000 0.277 0.000 1.076 29 I HN 0.496 nan 8.210 nan 0.000 0.418 30 Y N 0.880 121.222 120.300 0.070 0.000 2.482 30 Y HA 0.665 5.214 4.550 -0.002 0.000 0.334 30 Y C -1.670 174.200 175.900 -0.049 0.000 1.091 30 Y CA -1.045 57.077 58.100 0.037 0.000 1.027 30 Y CB 1.970 40.435 38.460 0.010 0.000 1.306 30 Y HN -0.209 nan 8.280 nan 0.000 0.446 31 V N 5.127 124.627 119.914 -0.690 0.000 2.495 31 V HA 0.889 5.009 4.120 -0.001 0.000 0.298 31 V C 0.026 175.554 176.094 -0.943 0.000 1.031 31 V CA -0.066 61.875 62.300 -0.598 0.000 0.871 31 V CB 1.452 33.081 31.823 -0.323 0.000 0.988 31 V HN 0.972 nan 8.190 nan 0.000 0.432 32 G N 3.173 111.382 108.800 -0.986 0.000 2.605 32 G HA2 0.644 4.604 3.960 -0.001 0.000 0.296 32 G HA3 0.644 4.604 3.960 -0.001 0.000 0.296 32 G C -1.366 173.198 174.900 -0.561 0.000 1.304 32 G CA -0.753 43.870 45.100 -0.794 0.000 0.941 32 G HN 0.667 nan 8.290 nan 0.000 0.475 33 K N -0.501 119.813 120.400 -0.145 0.000 2.123 33 K HA 0.766 5.085 4.320 -0.001 0.000 0.259 33 K C -0.710 176.007 176.600 0.195 0.000 0.960 33 K CA -0.590 55.709 56.287 0.021 0.000 0.872 33 K CB 1.746 34.258 32.500 0.019 0.000 1.079 33 K HN 0.698 nan 8.250 nan 0.000 0.440 34 A N 3.163 126.100 122.820 0.195 0.000 2.455 34 A HA 0.304 4.624 4.320 -0.001 0.000 0.300 34 A C -0.154 177.490 177.584 0.100 0.000 1.040 34 A CA -0.812 51.335 52.037 0.183 0.000 0.697 34 A CB 1.615 20.749 19.000 0.223 0.000 1.265 34 A HN 0.926 nan 8.150 nan 0.000 0.407 35 K N 0.457 120.899 120.400 0.069 0.000 2.097 35 K HA 0.004 4.324 4.320 -0.001 0.000 0.205 35 K C 0.615 177.232 176.600 0.029 0.000 1.050 35 K CA 1.598 57.911 56.287 0.042 0.000 0.938 35 K CB 0.113 32.631 32.500 0.030 0.000 0.718 35 K HN 0.536 nan 8.250 nan 0.000 0.442 36 S N 0.143 115.855 115.700 0.020 0.000 2.756 36 S HA 0.283 4.752 4.470 -0.001 0.000 0.303 36 S C 0.623 175.206 174.600 -0.028 0.000 1.135 36 S CA -0.680 57.516 58.200 -0.007 0.000 1.066 36 S CB 0.748 63.937 63.200 -0.018 0.000 1.008 36 S HN 0.130 nan 8.310 nan 0.000 0.482 37 L N 4.354 125.545 121.223 -0.052 0.000 2.083 37 L HA -0.053 4.286 4.340 -0.001 0.000 0.209 37 L C 2.601 179.357 176.870 -0.189 0.000 1.083 37 L CA 1.381 56.149 54.840 -0.121 0.000 0.752 37 L CB -0.299 41.630 42.059 -0.217 0.000 0.899 37 L HN 0.690 nan 8.230 nan 0.000 0.433 38 K N 0.448 120.756 120.400 -0.153 0.000 2.001 38 K HA -0.247 4.073 4.320 -0.001 0.000 0.214 38 K C 1.990 178.529 176.600 -0.101 0.000 1.050 38 K CA 1.835 58.049 56.287 -0.122 0.000 0.934 38 K CB -0.068 32.387 32.500 -0.075 0.000 0.718 38 K HN 0.260 nan 8.250 nan 0.000 0.443 39 E N -0.324 119.828 120.200 -0.080 0.000 2.038 39 E HA -0.193 4.156 4.350 -0.001 0.000 0.195 39 E C 2.331 178.870 176.600 -0.102 0.000 1.000 39 E CA 0.916 57.273 56.400 -0.073 0.000 0.803 39 E CB 0.036 29.703 29.700 -0.054 0.000 0.750 39 E HN 0.160 nan 8.360 nan 0.000 0.448 40 R N 0.437 120.867 120.500 -0.117 0.000 2.062 40 R HA -0.085 4.255 4.340 -0.001 0.000 0.231 40 R C 2.381 178.530 176.300 -0.252 0.000 1.136 40 R CA 0.756 56.760 56.100 -0.161 0.000 0.948 40 R CB -0.946 29.308 30.300 -0.075 0.000 0.845 40 R HN 0.115 nan 8.270 nan 0.000 0.430 41 V N 1.164 120.871 119.914 -0.345 0.000 2.343 41 V HA -0.227 3.892 4.120 -0.001 0.000 0.247 41 V C 2.451 178.510 176.094 -0.058 0.000 1.051 41 V CA 1.783 63.858 62.300 -0.375 0.000 1.036 41 V CB -0.459 31.024 31.823 -0.568 0.000 0.654 41 V HN 0.310 nan 8.190 nan 0.000 0.451 42 R N 0.868 121.343 120.500 -0.042 0.000 2.120 42 R HA -0.138 4.202 4.340 -0.001 0.000 0.234 42 R C 2.572 178.921 176.300 0.082 0.000 1.123 42 R CA 1.549 57.704 56.100 0.091 0.000 0.975 42 R CB -0.568 29.742 30.300 0.017 0.000 0.866 42 R HN 0.707 nan 8.270 nan 0.000 0.446 43 S N -0.027 115.639 115.700 -0.056 0.000 2.440 43 S HA -0.186 4.284 4.470 -0.001 0.000 0.238 43 S C 1.612 176.140 174.600 -0.119 0.000 1.010 43 S CA 0.970 59.096 58.200 -0.124 0.000 0.972 43 S CB -0.404 62.654 63.200 -0.236 0.000 0.774 43 S HN 0.369 nan 8.310 nan 0.000 0.501 44 Y N 0.304 120.456 120.300 -0.247 0.000 2.516 44 Y HA 0.257 4.808 4.550 0.001 0.000 0.291 44 Y C 1.046 176.518 175.900 -0.714 0.000 1.131 44 Y CA 0.421 58.153 58.100 -0.612 0.000 1.281 44 Y CB -0.233 37.631 38.460 -0.995 0.000 1.013 44 Y HN 0.340 nan 8.280 nan 0.000 0.554 45 F N -1.446 118.540 119.950 0.060 0.000 2.668 45 F HA 0.312 4.837 4.527 -0.002 0.000 0.301 45 F C 0.607 176.437 175.800 0.051 0.000 1.106 45 F CA -0.066 57.956 58.000 0.036 0.000 1.289 45 F CB 0.669 39.672 39.000 0.006 0.000 1.006 45 F HN -0.325 nan 8.300 nan 0.000 0.535 46 T N -0.993 113.669 114.554 0.181 0.000 2.840 46 T HA 0.564 4.914 4.350 -0.001 0.000 0.317 46 T C -0.113 174.601 174.700 0.022 0.000 1.401 46 T CA 0.162 62.323 62.100 0.101 0.000 1.028 46 T CB 1.134 70.040 68.868 0.063 0.000 1.317 46 T HN 0.579 nan 8.240 nan 0.000 0.495 47 G N 1.858 110.634 108.800 -0.039 0.000 2.593 47 G HA2 -0.074 3.885 3.960 -0.001 0.000 0.237 47 G HA3 -0.074 3.885 3.960 -0.001 0.000 0.237 47 G C -0.392 174.377 174.900 -0.218 0.000 1.312 47 G CA -0.009 45.002 45.100 -0.148 0.000 0.896 47 G HN 1.136 nan 8.290 nan 0.000 0.574 48 T N 0.567 114.904 114.554 -0.363 0.000 2.912 48 T HA 0.766 5.116 4.350 -0.001 0.000 0.288 48 T C -0.543 173.785 174.700 -0.620 0.000 1.030 48 T CA -0.223 61.686 62.100 -0.319 0.000 1.020 48 T CB 1.707 70.479 68.868 -0.160 0.000 1.056 48 T HN 0.804 nan 8.240 nan 0.000 0.480 49 H N -0.211 118.806 119.070 -0.090 0.000 2.946 49 H HA 0.389 4.945 4.556 0.000 0.000 0.365 49 H C -0.355 174.928 175.328 -0.075 0.000 1.197 49 H CA -1.033 54.953 56.048 -0.103 0.000 1.131 49 H CB 0.900 30.583 29.762 -0.132 0.000 1.849 49 H HN 0.650 nan 8.280 nan 0.000 0.555 50 D N 0.261 120.694 120.400 0.054 0.000 2.352 50 D HA -0.025 4.615 4.640 -0.001 0.000 0.238 50 D C 1.262 177.573 176.300 0.018 0.000 1.286 50 D CA 0.154 54.166 54.000 0.019 0.000 0.923 50 D CB 0.819 41.623 40.800 0.008 0.000 1.146 50 D HN 0.715 nan 8.370 nan 0.000 0.471 51 G N 0.093 108.900 108.800 0.011 0.000 2.418 51 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.217 51 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.217 51 G C 1.483 176.387 174.900 0.008 0.000 1.158 51 G CA 0.585 45.691 45.100 0.010 0.000 0.771 51 G HN 0.518 nan 8.290 nan 0.000 0.545 52 K N -0.164 120.245 120.400 0.016 0.000 2.103 52 K HA -0.025 4.294 4.320 -0.001 0.000 0.204 52 K C 2.696 179.281 176.600 -0.024 0.000 1.052 52 K CA 1.444 57.751 56.287 0.033 0.000 0.945 52 K CB -0.254 32.279 32.500 0.054 0.000 0.722 52 K HN 0.207 nan 8.250 nan 0.000 0.443 53 T N 1.128 115.647 114.554 -0.059 0.000 2.904 53 T HA -0.135 4.214 4.350 -0.001 0.000 0.267 53 T C 1.825 176.395 174.700 -0.218 0.000 1.059 53 T CA 1.089 63.099 62.100 -0.150 0.000 1.137 53 T CB -0.067 68.750 68.868 -0.085 0.000 0.879 53 T HN 0.143 nan 8.240 nan 0.000 0.467 54 Q N 1.410 121.136 119.800 -0.124 0.000 2.170 54 Q HA 0.011 4.350 4.340 -0.001 0.000 0.203 54 Q C 2.215 178.125 176.000 -0.151 0.000 0.976 54 Q CA 1.430 57.154 55.803 -0.131 0.000 0.858 54 Q CB -0.213 28.502 28.738 -0.038 0.000 0.907 54 Q HN 0.410 nan 8.270 nan 0.000 0.433 55 R N -0.766 119.660 120.500 -0.123 0.000 2.075 55 R HA -0.121 4.219 4.340 -0.001 0.000 0.232 55 R C 2.065 178.200 176.300 -0.276 0.000 1.126 55 R CA 1.229 57.278 56.100 -0.084 0.000 0.963 55 R CB -0.432 29.910 30.300 0.070 0.000 0.858 55 R HN 0.386 nan 8.270 nan 0.000 0.435 56 L N 0.614 121.415 121.223 -0.704 0.000 1.971 56 L HA -0.196 4.143 4.340 -0.001 0.000 0.215 56 L C 2.014 178.561 176.870 -0.539 0.000 1.072 56 L CA 1.821 55.983 54.840 -1.130 0.000 0.758 56 L CB -0.777 40.606 42.059 -1.127 0.000 0.889 56 L HN 0.021 nan 8.230 nan 0.000 0.433 57 V N -0.009 119.646 119.914 -0.432 0.000 2.324 57 V HA -0.326 3.794 4.120 -0.001 0.000 0.250 57 V C 2.609 178.586 176.094 -0.195 0.000 1.060 57 V CA 2.131 64.218 62.300 -0.356 0.000 1.042 57 V CB -0.825 30.763 31.823 -0.390 0.000 0.650 57 V HN 0.543 nan 8.190 nan 0.000 0.450 58 E N -0.286 119.829 120.200 -0.142 0.000 2.160 58 E HA -0.244 4.105 4.350 -0.001 0.000 0.195 58 E C 2.111 178.694 176.600 -0.029 0.000 0.991 58 E CA 1.380 57.745 56.400 -0.057 0.000 0.810 58 E CB -0.093 29.588 29.700 -0.032 0.000 0.742 58 E HN 0.694 nan 8.360 nan 0.000 0.466 59 E N 0.126 120.299 120.200 -0.045 0.000 2.478 59 E HA 0.037 4.386 4.350 -0.001 0.000 0.194 59 E C 0.199 176.802 176.600 0.004 0.000 1.045 59 E CA -0.128 56.273 56.400 0.002 0.000 0.868 59 E CB 0.265 30.013 29.700 0.081 0.000 0.885 59 E HN 0.230 nan 8.360 nan 0.000 0.505 60 I N 1.516 122.082 120.570 -0.006 0.000 2.483 60 I HA -0.026 4.144 4.170 -0.001 0.000 0.291 60 I C 1.055 177.250 176.117 0.129 0.000 1.112 60 I CA -0.110 61.230 61.300 0.066 0.000 1.350 60 I CB 0.993 39.032 38.000 0.065 0.000 1.419 60 I HN 0.021 nan 8.210 nan 0.000 0.523 61 A N 4.361 127.236 122.820 0.091 0.000 2.169 61 A HA 0.154 4.473 4.320 -0.001 0.000 0.210 61 A C 0.400 178.031 177.584 0.078 0.000 1.168 61 A CA 0.556 52.633 52.037 0.067 0.000 0.813 61 A CB 0.127 19.132 19.000 0.009 0.000 0.861 61 A HN 0.683 nan 8.150 nan 0.000 0.481 62 D N -2.493 117.982 120.400 0.126 0.000 2.694 62 D HA 0.506 5.146 4.640 -0.001 0.000 0.260 62 D C -1.284 175.146 176.300 0.217 0.000 1.250 62 D CA -0.386 53.661 54.000 0.079 0.000 0.763 62 D CB 1.036 41.825 40.800 -0.018 0.000 1.311 62 D HN 0.220 nan 8.370 nan 0.000 0.420 63 F N -0.511 119.480 119.950 0.068 0.000 2.711 63 F HA 0.809 5.335 4.527 -0.002 0.000 0.313 63 F C -1.221 174.634 175.800 0.091 0.000 1.141 63 F CA -0.869 57.196 58.000 0.108 0.000 0.941 63 F CB 1.578 40.688 39.000 0.184 0.000 1.349 63 F HN 0.304 nan 8.300 nan 0.000 0.464 64 E N 0.631 121.013 120.200 0.304 0.000 2.429 64 E HA 0.642 4.991 4.350 -0.001 0.000 0.276 64 E C -2.165 174.644 176.600 0.349 0.000 0.953 64 E CA -0.855 55.604 56.400 0.099 0.000 0.787 64 E CB 3.169 32.853 29.700 -0.027 0.000 1.307 64 E HN 0.794 nan 8.360 nan 0.000 0.458 65 Y N -0.196 120.228 120.300 0.205 0.000 2.597 65 Y HA 0.687 5.237 4.550 -0.001 0.000 0.340 65 Y C -1.320 174.659 175.900 0.132 0.000 1.097 65 Y CA -1.222 57.005 58.100 0.212 0.000 1.037 65 Y CB 1.155 39.781 38.460 0.276 0.000 1.305 65 Y HN 0.345 nan 8.280 nan 0.000 0.463 66 I N 2.798 123.556 120.570 0.313 0.000 2.439 66 I HA 0.411 4.581 4.170 -0.001 0.000 0.285 66 I C -0.885 175.367 176.117 0.225 0.000 1.021 66 I CA -1.156 60.259 61.300 0.192 0.000 1.091 66 I CB 1.958 40.026 38.000 0.113 0.000 1.242 66 I HN 0.474 nan 8.210 nan 0.000 0.439 67 V N 4.985 125.030 119.914 0.218 0.000 2.686 67 V HA 0.336 4.456 4.120 -0.001 0.000 0.295 67 V C 0.692 176.851 176.094 0.109 0.000 1.055 67 V CA -0.090 62.314 62.300 0.173 0.000 1.050 67 V CB 1.356 33.280 31.823 0.168 0.000 0.984 67 V HN 0.896 nan 8.190 nan 0.000 0.482 68 T N 0.149 114.756 114.554 0.088 0.000 2.940 68 T HA 0.356 4.705 4.350 -0.001 0.000 0.288 68 T C 1.040 175.771 174.700 0.052 0.000 1.045 68 T CA 0.013 62.151 62.100 0.063 0.000 1.018 68 T CB 1.643 70.545 68.868 0.056 0.000 1.151 68 T HN 0.656 nan 8.240 nan 0.000 0.529 69 S N 0.047 115.771 115.700 0.041 0.000 2.461 69 S HA 0.221 4.690 4.470 -0.001 0.000 0.228 69 S C 0.912 175.531 174.600 0.031 0.000 1.005 69 S CA 0.281 58.501 58.200 0.034 0.000 0.942 69 S CB -0.712 62.505 63.200 0.027 0.000 0.776 69 S HN 1.390 nan 8.310 nan 0.000 0.514 70 S N -0.296 115.423 115.700 0.032 0.000 2.636 70 S HA 0.457 4.926 4.470 -0.001 0.000 0.268 70 S C -0.169 174.449 174.600 0.030 0.000 1.159 70 S CA -0.857 57.359 58.200 0.027 0.000 0.815 70 S CB 0.550 63.763 63.200 0.022 0.000 1.130 70 S HN -0.011 nan 8.310 nan 0.000 0.471 71 N N 0.919 119.635 118.700 0.027 0.000 2.188 71 N HA -0.001 4.739 4.740 -0.001 0.000 0.184 71 N C 1.962 177.487 175.510 0.025 0.000 1.018 71 N CA 1.631 54.698 53.050 0.028 0.000 0.858 71 N CB -1.040 37.462 38.487 0.025 0.000 0.989 71 N HN 0.780 nan 8.380 nan 0.000 0.426 72 A N 1.655 124.488 122.820 0.021 0.000 1.902 72 A HA -0.134 4.186 4.320 -0.001 0.000 0.217 72 A C 2.057 179.651 177.584 0.018 0.000 1.181 72 A CA 1.265 53.312 52.037 0.017 0.000 0.623 72 A CB -0.277 18.732 19.000 0.014 0.000 0.818 72 A HN 0.109 nan 8.150 nan 0.000 0.443 73 E N -0.114 120.099 120.200 0.021 0.000 2.150 73 E HA -0.057 4.292 4.350 -0.001 0.000 0.193 73 E C 2.290 178.905 176.600 0.025 0.000 0.985 73 E CA 1.090 57.504 56.400 0.022 0.000 0.814 73 E CB -0.591 29.124 29.700 0.025 0.000 0.752 73 E HN 0.577 nan 8.360 nan 0.000 0.466 74 A N 1.150 123.988 122.820 0.031 0.000 1.933 74 A HA -0.144 4.175 4.320 -0.001 0.000 0.218 74 A C 2.293 179.889 177.584 0.020 0.000 1.175 74 A CA 1.111 53.169 52.037 0.035 0.000 0.628 74 A CB -0.611 18.417 19.000 0.047 0.000 0.814 74 A HN 0.243 nan 8.150 nan 0.000 0.444 75 L N -0.188 121.046 121.223 0.017 0.000 1.994 75 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 75 L C 2.354 179.224 176.870 0.001 0.000 1.071 75 L CA 1.803 56.647 54.840 0.008 0.000 0.745 75 L CB -0.291 41.773 42.059 0.010 0.000 0.892 75 L HN 0.442 nan 8.230 nan 0.000 0.431 76 I N -0.974 119.599 120.570 0.004 0.000 2.163 76 I HA -0.325 3.845 4.170 -0.001 0.000 0.243 76 I C 2.379 178.496 176.117 -0.001 0.000 1.085 76 I CA 1.379 62.680 61.300 0.001 0.000 1.347 76 I CB -0.445 37.558 38.000 0.005 0.000 1.044 76 I HN 0.328 nan 8.210 nan 0.000 0.408 77 L N 0.868 122.094 121.223 0.005 0.000 2.046 77 L HA -0.233 4.107 4.340 -0.001 0.000 0.208 77 L C 2.483 179.349 176.870 -0.006 0.000 1.077 77 L CA 1.890 56.734 54.840 0.007 0.000 0.747 77 L CB -0.724 41.348 42.059 0.022 0.000 0.896 77 L HN 0.271 nan 8.230 nan 0.000 0.432 78 E N -0.887 119.302 120.200 -0.018 0.000 2.070 78 E HA -0.271 4.079 4.350 -0.001 0.000 0.197 78 E C 2.032 178.601 176.600 -0.050 0.000 1.004 78 E CA 1.802 58.172 56.400 -0.050 0.000 0.805 78 E CB -0.047 29.618 29.700 -0.059 0.000 0.744 78 E HN 0.431 nan 8.360 nan 0.000 0.451 79 M N 0.855 120.434 119.600 -0.034 0.000 2.254 79 M HA -0.085 4.394 4.480 -0.001 0.000 0.265 79 M C 1.796 178.077 176.300 -0.031 0.000 1.066 79 M CA 0.991 56.272 55.300 -0.033 0.000 1.123 79 M CB -1.152 31.435 32.600 -0.022 0.000 1.388 79 M HN 0.149 nan 8.290 nan 0.000 0.425 80 N N 0.513 119.198 118.700 -0.025 0.000 2.188 80 N HA -0.043 4.697 4.740 -0.001 0.000 0.184 80 N C 1.913 177.403 175.510 -0.034 0.000 1.018 80 N CA 1.086 54.119 53.050 -0.028 0.000 0.858 80 N CB -0.065 38.410 38.487 -0.021 0.000 0.989 80 N HN 0.360 nan 8.380 nan 0.000 0.426 81 L N 0.978 122.193 121.223 -0.012 0.000 2.093 81 L HA -0.073 4.266 4.340 -0.001 0.000 0.208 81 L C 2.252 179.147 176.870 0.042 0.000 1.085 81 L CA 0.712 55.575 54.840 0.039 0.000 0.755 81 L CB -0.305 41.797 42.059 0.072 0.000 0.904 81 L HN 0.099 nan 8.230 nan 0.000 0.435 82 I N -0.091 120.469 120.570 -0.017 0.000 2.179 82 I HA -0.299 3.870 4.170 -0.001 0.000 0.242 82 I C 2.661 178.763 176.117 -0.026 0.000 1.088 82 I CA 1.139 62.420 61.300 -0.031 0.000 1.357 82 I CB -0.199 37.763 38.000 -0.064 0.000 1.051 82 I HN 0.170 nan 8.210 nan 0.000 0.409 83 K N 1.629 122.005 120.400 -0.040 0.000 2.032 83 K HA -0.236 4.083 4.320 -0.001 0.000 0.209 83 K C 2.090 178.641 176.600 -0.082 0.000 1.048 83 K CA 1.702 57.959 56.287 -0.049 0.000 0.927 83 K CB -0.204 32.267 32.500 -0.048 0.000 0.712 83 K HN 0.081 nan 8.250 nan 0.000 0.441 84 K N -1.019 119.298 120.400 -0.139 0.000 2.026 84 K HA -0.159 4.160 4.320 -0.001 0.000 0.208 84 K C 1.552 177.952 176.600 -0.335 0.000 1.048 84 K CA 1.609 57.723 56.287 -0.288 0.000 0.929 84 K CB -0.057 32.165 32.500 -0.463 0.000 0.713 84 K HN 0.370 nan 8.250 nan 0.000 0.439 85 H N -0.845 118.211 119.070 -0.024 0.000 2.750 85 H HA 0.008 4.561 4.556 -0.005 0.000 0.263 85 H C -0.132 175.185 175.328 -0.018 0.000 0.964 85 H CA 0.593 56.631 56.048 -0.017 0.000 1.205 85 H CB 0.218 29.969 29.762 -0.017 0.000 1.454 85 H HN 0.328 nan 8.280 nan 0.000 0.503 86 D N 1.527 121.965 120.400 0.064 0.000 2.810 86 D HA -0.112 4.527 4.640 -0.001 0.000 0.224 86 D C -2.517 173.805 176.300 0.037 0.000 1.222 86 D CA -0.111 53.907 54.000 0.029 0.000 0.698 86 D CB -0.468 40.339 40.800 0.011 0.000 0.961 86 D HN 0.222 nan 8.370 nan 0.000 0.403 87 P HA 0.097 nan 4.420 nan 0.000 0.276 87 P C 0.697 178.021 177.300 0.039 0.000 1.230 87 P CA -0.372 62.756 63.100 0.047 0.000 0.776 87 P CB 0.875 32.595 31.700 0.033 0.000 0.888 88 K N 2.062 122.462 120.400 -0.001 0.000 2.074 88 K HA -0.239 4.081 4.320 -0.001 0.000 0.209 88 K C 0.995 177.518 176.600 -0.129 0.000 1.048 88 K CA 1.927 58.142 56.287 -0.122 0.000 0.926 88 K CB -0.941 31.400 32.500 -0.265 0.000 0.713 88 K HN 0.286 nan 8.250 nan 0.000 0.444 89 Y N 1.341 121.716 120.300 0.126 0.000 2.516 89 Y HA 0.027 4.578 4.550 0.002 0.000 0.291 89 Y C 1.519 177.581 175.900 0.270 0.000 1.131 89 Y CA 0.813 59.021 58.100 0.180 0.000 1.281 89 Y CB -0.260 38.301 38.460 0.169 0.000 1.013 89 Y HN 0.209 nan 8.280 nan 0.000 0.554 90 N N -0.440 118.453 118.700 0.322 0.000 2.166 90 N HA -0.159 4.580 4.740 -0.001 0.000 0.186 90 N C 2.045 177.629 175.510 0.124 0.000 1.019 90 N CA 1.582 54.737 53.050 0.175 0.000 0.856 90 N CB -0.304 38.165 38.487 -0.031 0.000 0.993 90 N HN 0.326 nan 8.380 nan 0.000 0.426 91 V N -1.644 118.317 119.914 0.079 0.000 2.488 91 V HA -0.021 4.098 4.120 -0.001 0.000 0.246 91 V C 1.832 177.961 176.094 0.058 0.000 1.046 91 V CA 1.014 63.342 62.300 0.047 0.000 1.053 91 V CB -0.311 31.520 31.823 0.013 0.000 0.679 91 V HN 0.096 nan 8.190 nan 0.000 0.458 92 M N 0.435 120.074 119.600 0.065 0.000 2.175 92 M HA 0.142 4.622 4.480 -0.001 0.000 0.264 92 M C 2.067 178.437 176.300 0.116 0.000 1.063 92 M CA 1.585 56.927 55.300 0.070 0.000 1.119 92 M CB -1.153 31.475 32.600 0.047 0.000 1.377 92 M HN 0.375 nan 8.290 nan 0.000 0.415 93 L N -1.005 120.321 121.223 0.172 0.000 2.592 93 L HA 0.031 4.370 4.340 -0.001 0.000 0.227 93 L C 2.231 179.179 176.870 0.131 0.000 1.127 93 L CA -0.037 54.897 54.840 0.157 0.000 0.884 93 L CB -0.331 41.842 42.059 0.189 0.000 1.065 93 L HN 0.295 nan 8.230 nan 0.000 0.457 94 K N 0.611 121.079 120.400 0.114 0.000 1.973 94 K HA -0.083 4.236 4.320 -0.001 0.000 0.210 94 K C 0.412 177.050 176.600 0.064 0.000 1.045 94 K CA 1.057 57.397 56.287 0.088 0.000 0.937 94 K CB 0.194 32.733 32.500 0.066 0.000 0.721 94 K HN 0.155 nan 8.250 nan 0.000 0.438 95 D N 1.526 121.957 120.400 0.051 0.000 2.369 95 D HA -0.064 4.576 4.640 -0.001 0.000 0.241 95 D C 0.029 176.352 176.300 0.038 0.000 1.271 95 D CA 0.100 54.123 54.000 0.038 0.000 0.942 95 D CB 0.203 41.021 40.800 0.030 0.000 1.129 95 D HN 0.337 nan 8.370 nan 0.000 0.476 96 D N -0.188 120.229 120.400 0.029 0.000 2.346 96 D HA 0.108 4.747 4.640 -0.001 0.000 0.249 96 D C -0.006 176.309 176.300 0.025 0.000 1.308 96 D CA -0.014 54.001 54.000 0.025 0.000 0.987 96 D CB 0.707 41.518 40.800 0.019 0.000 1.114 96 D HN 0.357 nan 8.370 nan 0.000 0.529 97 K N 0.000 120.412 120.400 0.020 0.000 2.780 97 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 97 K CA 0.000 56.298 56.287 0.018 0.000 0.838 97 K CB 0.000 32.511 32.500 0.018 0.000 1.064 97 K HN 0.000 nan 8.250 nan 0.000 0.543