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 2qcq_1_A DATA FIRST_RESID 4 DATA SEQUENCE EPRNcARRYL KVDFADIGWS EWIISPKSFD AYYcSGAcQF PMPKSLKPSN DATA SEQUENCE HATIQSIVRA VGVVPGIPEP CcVPEKMSSL SILFFDENKN VVLKVYPNMT DATA SEQUENCE VEScAcR 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.614 176.600 0.024 0.000 1.382 4 E CA 0.000 56.420 56.400 0.033 0.000 0.976 4 E CB 0.000 29.730 29.700 0.050 0.000 0.812 5 P HA 0.097 nan 4.420 nan 0.000 0.220 5 P C -0.001 177.304 177.300 0.009 0.000 1.152 5 P CA 0.377 63.485 63.100 0.013 0.000 0.812 5 P CB 0.254 31.960 31.700 0.010 0.000 0.792 6 R N 0.330 120.834 120.500 0.006 0.000 2.801 6 R HA 0.165 4.504 4.340 -0.002 0.000 0.273 6 R C 0.589 176.888 176.300 -0.001 0.000 1.080 6 R CA -0.231 55.869 56.100 0.000 0.000 1.197 6 R CB -0.104 30.194 30.300 -0.004 0.000 1.109 6 R HN 0.178 nan 8.270 nan 0.000 0.535 7 N N -0.651 118.045 118.700 -0.006 0.000 2.371 7 N HA -0.024 4.715 4.740 -0.002 0.000 0.243 7 N C -0.334 175.172 175.510 -0.008 0.000 1.287 7 N CA -0.383 52.663 53.050 -0.007 0.000 0.911 7 N CB 0.517 38.997 38.487 -0.012 0.000 1.142 7 N HN 0.394 nan 8.380 nan 0.000 0.451 8 c N 2.155 120.752 118.600 -0.004 0.000 2.531 8 c HA 0.365 4.934 4.570 -0.002 0.000 0.401 8 c C 0.362 174.440 174.090 -0.019 0.000 1.473 8 c CA -0.138 56.188 56.329 -0.005 0.000 1.472 8 c CB -2.517 39.996 42.510 0.004 0.000 2.429 8 c HN 0.516 nan 8.230 nan 0.000 0.620 9 A N 6.242 129.041 122.820 -0.034 0.000 2.583 9 A HA 0.785 5.104 4.320 -0.002 0.000 0.289 9 A C -0.658 176.877 177.584 -0.081 0.000 1.151 9 A CA -0.812 51.196 52.037 -0.049 0.000 0.695 9 A CB 0.805 19.778 19.000 -0.046 0.000 1.290 9 A HN 0.903 nan 8.150 nan 0.000 0.419 10 R N 0.456 120.906 120.500 -0.084 0.000 2.441 10 R HA 0.510 4.849 4.340 -0.002 0.000 0.284 10 R C -0.835 175.401 176.300 -0.107 0.000 1.070 10 R CA -0.331 55.708 56.100 -0.102 0.000 1.047 10 R CB 0.479 30.711 30.300 -0.113 0.000 1.016 10 R HN 0.683 nan 8.270 nan 0.000 0.477 11 R N 3.318 123.695 120.500 -0.206 0.000 2.686 11 R HA 0.122 4.461 4.340 -0.002 0.000 0.286 11 R C -1.082 175.202 176.300 -0.026 0.000 0.969 11 R CA -1.024 54.922 56.100 -0.256 0.000 0.898 11 R CB 1.062 30.898 30.300 -0.772 0.000 1.183 11 R HN 0.581 nan 8.270 nan 0.000 0.456 12 Y N 2.352 122.633 120.300 -0.032 0.000 2.610 12 Y HA 0.208 4.756 4.550 -0.003 0.000 0.332 12 Y C -0.529 175.281 175.900 -0.149 0.000 1.201 12 Y CA 0.145 58.124 58.100 -0.201 0.000 1.465 12 Y CB 0.417 38.782 38.460 -0.158 0.000 1.283 12 Y HN 0.522 nan 8.280 nan 0.000 0.563 13 L N 6.921 127.565 121.223 -0.966 0.000 2.562 13 L HA 0.413 4.752 4.340 -0.002 0.000 0.266 13 L C -1.676 174.522 176.870 -1.120 0.000 0.949 13 L CA -0.744 53.651 54.840 -0.742 0.000 0.879 13 L CB 1.604 43.522 42.059 -0.235 0.000 1.278 13 L HN 0.644 nan 8.230 nan 0.000 0.404 14 K N 4.342 124.152 120.400 -0.982 0.000 2.213 14 K HA 0.682 5.001 4.320 -0.002 0.000 0.270 14 K C -1.547 174.700 176.600 -0.589 0.000 1.002 14 K CA -0.629 55.206 56.287 -0.754 0.000 0.868 14 K CB 1.507 33.731 32.500 -0.460 0.000 1.093 14 K HN 0.565 nan 8.250 nan 0.000 0.454 15 V N 4.270 123.750 119.914 -0.724 0.000 2.370 15 V HA 0.121 4.240 4.120 -0.002 0.000 0.279 15 V C -0.406 175.338 176.094 -0.583 0.000 1.029 15 V CA -0.686 61.223 62.300 -0.651 0.000 0.870 15 V CB 1.364 32.716 31.823 -0.785 0.000 0.984 15 V HN 0.796 nan 8.190 nan 0.000 0.451 16 D N 3.669 123.814 120.400 -0.424 0.000 2.329 16 D HA 0.290 4.929 4.640 -0.002 0.000 0.232 16 D C 0.628 176.756 176.300 -0.287 0.000 1.088 16 D CA -0.382 53.428 54.000 -0.317 0.000 0.835 16 D CB 1.264 41.952 40.800 -0.186 0.000 1.078 16 D HN 0.327 nan 8.370 nan 0.000 0.495 17 F N 2.461 122.359 119.950 -0.086 0.000 2.250 17 F HA -0.101 4.426 4.527 -0.000 0.000 0.301 17 F C 2.457 178.176 175.800 -0.135 0.000 1.077 17 F CA 0.897 58.818 58.000 -0.132 0.000 1.348 17 F CB -0.647 38.305 39.000 -0.080 0.000 1.040 17 F HN 0.522 nan 8.300 nan 0.000 0.509 18 A N -0.288 122.574 122.820 0.071 0.000 1.969 18 A HA -0.159 4.160 4.320 -0.002 0.000 0.218 18 A C 1.759 179.327 177.584 -0.027 0.000 1.169 18 A CA 1.906 53.959 52.037 0.026 0.000 0.635 18 A CB -0.600 18.414 19.000 0.023 0.000 0.810 18 A HN 0.237 nan 8.150 nan 0.000 0.445 19 D N -0.916 119.436 120.400 -0.079 0.000 2.348 19 D HA 0.108 4.748 4.640 -0.002 0.000 0.211 19 D C 1.301 177.505 176.300 -0.160 0.000 0.998 19 D CA 0.433 54.368 54.000 -0.110 0.000 0.873 19 D CB 0.069 40.791 40.800 -0.130 0.000 0.925 19 D HN 0.482 nan 8.370 nan 0.000 0.524 20 I N -0.714 119.718 120.570 -0.230 0.000 3.956 20 I HA 0.113 4.282 4.170 -0.002 0.000 0.333 20 I C 1.327 177.223 176.117 -0.368 0.000 1.302 20 I CA 0.209 61.268 61.300 -0.402 0.000 1.122 20 I CB 0.499 38.090 38.000 -0.682 0.000 1.013 20 I HN 0.088 nan 8.210 nan 0.000 0.405 21 G N 0.211 108.940 108.800 -0.119 0.000 2.175 21 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.244 21 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.244 21 G C 0.247 175.329 174.900 0.305 0.000 0.982 21 G CA -0.154 45.001 45.100 0.090 0.000 0.641 21 G HN 0.327 nan 8.290 nan 0.000 0.527 22 W N 1.767 123.044 121.300 -0.039 0.000 3.325 22 W HA 0.427 5.087 4.660 0.000 0.000 0.370 22 W C 1.934 178.197 176.519 -0.427 0.000 1.169 22 W CA 0.113 57.263 57.345 -0.324 0.000 1.874 22 W CB -0.823 28.283 29.460 -0.589 0.000 1.076 22 W HN 0.565 nan 8.180 nan 0.000 0.684 23 S N -1.016 114.706 115.700 0.038 0.000 2.461 23 S HA -0.126 4.343 4.470 -0.002 0.000 0.228 23 S C 1.428 176.058 174.600 0.050 0.000 1.005 23 S CA 0.967 59.179 58.200 0.021 0.000 0.942 23 S CB -0.107 63.130 63.200 0.061 0.000 0.776 23 S HN 0.292 nan 8.310 nan 0.000 0.514 24 E N 0.976 121.235 120.200 0.100 0.000 2.038 24 E HA -0.122 4.227 4.350 -0.002 0.000 0.195 24 E C 2.007 178.781 176.600 0.290 0.000 1.000 24 E CA 1.756 58.263 56.400 0.178 0.000 0.803 24 E CB -0.219 29.608 29.700 0.213 0.000 0.750 24 E HN 0.956 nan 8.360 nan 0.000 0.448 25 W N 0.598 122.001 121.300 0.172 0.000 2.704 25 W HA 0.241 4.900 4.660 -0.001 0.000 0.266 25 W C 0.466 177.117 176.519 0.220 0.000 1.266 25 W CA -0.068 57.417 57.345 0.233 0.000 1.377 25 W CB -0.148 29.390 29.460 0.131 0.000 1.082 25 W HN -0.183 nan 8.180 nan 0.000 0.608 26 I N 2.075 122.509 120.570 -0.227 0.000 2.352 26 I HA 0.058 4.227 4.170 -0.002 0.000 0.290 26 I C 1.169 177.229 176.117 -0.096 0.000 1.036 26 I CA -0.275 60.842 61.300 -0.306 0.000 1.336 26 I CB 1.533 39.045 38.000 -0.813 0.000 1.407 26 I HN -0.192 nan 8.210 nan 0.000 0.497 27 I N 3.370 123.891 120.570 -0.081 0.000 2.556 27 I HA 0.001 4.170 4.170 -0.002 0.000 0.251 27 I C 0.945 177.044 176.117 -0.031 0.000 1.105 27 I CA 0.874 62.128 61.300 -0.076 0.000 1.436 27 I CB 0.215 38.084 38.000 -0.218 0.000 1.139 27 I HN 0.512 nan 8.210 nan 0.000 0.438 28 S N 0.063 115.745 115.700 -0.030 0.000 2.533 28 S HA 0.438 4.907 4.470 -0.002 0.000 0.271 28 S C -2.685 171.938 174.600 0.038 0.000 1.143 28 S CA -1.245 56.969 58.200 0.023 0.000 0.891 28 S CB 1.820 65.032 63.200 0.020 0.000 1.105 28 S HN -0.173 nan 8.310 nan 0.000 0.468 29 P HA 0.403 nan 4.420 nan 0.000 0.279 29 P C -0.097 177.371 177.300 0.280 0.000 1.276 29 P CA -0.442 62.767 63.100 0.181 0.000 0.801 29 P CB 0.759 32.587 31.700 0.214 0.000 1.127 30 K N -0.443 120.089 120.400 0.219 0.000 2.167 30 K HA 0.056 4.375 4.320 -0.002 0.000 0.203 30 K C 1.065 177.801 176.600 0.226 0.000 1.052 30 K CA 1.077 57.499 56.287 0.224 0.000 0.956 30 K CB -0.044 32.521 32.500 0.109 0.000 0.735 30 K HN 0.631 nan 8.250 nan 0.000 0.451 31 S N -0.474 115.299 115.700 0.122 0.000 2.656 31 S HA 0.649 5.118 4.470 -0.002 0.000 0.273 31 S C -1.285 173.356 174.600 0.067 0.000 1.168 31 S CA -1.162 56.977 58.200 -0.101 0.000 0.817 31 S CB 1.385 64.504 63.200 -0.135 0.000 1.146 31 S HN 0.180 nan 8.310 nan 0.000 0.475 32 F N -0.986 118.778 119.950 -0.311 0.000 2.678 32 F HA 0.638 5.165 4.527 0.000 0.000 0.308 32 F C -2.005 173.665 175.800 -0.218 0.000 1.118 32 F CA -1.018 56.883 58.000 -0.165 0.000 0.959 32 F CB 0.714 39.674 39.000 -0.066 0.000 1.305 32 F HN 0.455 nan 8.300 nan 0.000 0.443 33 D N 2.906 123.125 120.400 -0.303 0.000 2.352 33 D HA 0.404 5.043 4.640 -0.002 0.000 0.245 33 D C 0.816 176.786 176.300 -0.551 0.000 1.224 33 D CA 0.305 53.967 54.000 -0.563 0.000 0.879 33 D CB 1.662 42.276 40.800 -0.310 0.000 1.057 33 D HN 0.824 nan 8.370 nan 0.000 0.491 34 A N 3.232 125.501 122.820 -0.918 0.000 1.975 34 A HA 0.012 4.331 4.320 -0.002 0.000 0.215 34 A C 0.090 177.666 177.584 -0.013 0.000 1.170 34 A CA 0.549 52.288 52.037 -0.496 0.000 0.656 34 A CB -0.436 18.187 19.000 -0.628 0.000 0.821 34 A HN 0.622 nan 8.150 nan 0.000 0.449 35 Y N -3.007 117.156 120.300 -0.230 0.000 2.501 35 Y HA -0.141 4.408 4.550 -0.002 0.000 0.097 35 Y C 0.070 176.008 175.900 0.064 0.000 1.696 35 Y CA 1.101 59.145 58.100 -0.094 0.000 1.423 35 Y CB -1.263 37.160 38.460 -0.061 0.000 2.068 35 Y HN 0.780 nan 8.280 nan 0.000 0.253 36 Y N -2.912 117.439 120.300 0.085 0.000 2.689 36 Y HA 0.823 5.370 4.550 -0.004 0.000 0.333 36 Y C -1.109 174.824 175.900 0.056 0.000 1.190 36 Y CA -1.964 56.160 58.100 0.041 0.000 1.063 36 Y CB 1.053 39.504 38.460 -0.016 0.000 1.294 36 Y HN 0.725 nan 8.280 nan 0.000 0.466 37 c N 2.422 121.077 118.600 0.092 0.000 2.382 37 c HA 0.909 5.478 4.570 -0.002 0.000 0.327 37 c C -0.310 173.817 174.090 0.063 0.000 1.250 37 c CA -0.035 56.294 56.329 -0.001 0.000 1.707 37 c CB 0.538 43.074 42.510 0.042 0.000 2.272 37 c HN 0.901 nan 8.230 nan 0.000 0.506 38 S N 1.632 117.323 115.700 -0.015 0.000 2.588 38 S HA 0.956 5.425 4.470 -0.002 0.000 0.269 38 S C -0.709 173.899 174.600 0.013 0.000 1.157 38 S CA 0.122 58.350 58.200 0.047 0.000 0.824 38 S CB 1.475 64.750 63.200 0.125 0.000 1.126 38 S HN 2.368 nan 8.310 nan 0.000 0.464 39 G N -0.138 108.681 108.800 0.030 0.000 2.355 39 G HA2 0.529 4.488 3.960 -0.002 0.000 0.619 39 G HA3 0.529 4.488 3.960 -0.002 0.000 0.619 39 G C -0.353 174.561 174.900 0.022 0.000 1.337 39 G CA -0.278 44.833 45.100 0.019 0.000 0.993 39 G HN 1.841 nan 8.290 nan 0.000 0.599 40 A N -1.010 121.821 122.820 0.018 0.000 2.388 40 A HA 0.548 4.867 4.320 -0.002 0.000 0.257 40 A C 0.552 178.148 177.584 0.021 0.000 1.095 40 A CA 0.475 52.525 52.037 0.021 0.000 0.791 40 A CB 0.242 19.252 19.000 0.018 0.000 1.029 40 A HN 1.762 nan 8.150 nan 0.000 0.489 41 c N 2.740 121.358 118.600 0.029 0.000 2.357 41 c HA 0.530 5.099 4.570 -0.002 0.000 0.300 41 c C 0.241 174.359 174.090 0.047 0.000 1.074 41 c CA -0.311 56.038 56.329 0.034 0.000 1.566 41 c CB -1.303 41.230 42.510 0.040 0.000 1.791 41 c HN 0.918 nan 8.230 nan 0.000 0.415 42 Q N 1.222 121.047 119.800 0.042 0.000 2.342 42 Q HA 0.525 4.864 4.340 -0.002 0.000 0.267 42 Q C -0.849 175.200 176.000 0.081 0.000 1.038 42 Q CA -0.644 55.198 55.803 0.065 0.000 0.832 42 Q CB 1.666 30.429 28.738 0.041 0.000 1.323 42 Q HN 0.637 nan 8.270 nan 0.000 0.448 43 F N 5.163 125.111 119.950 -0.005 0.000 2.538 43 F HA 0.303 4.829 4.527 -0.002 0.000 0.371 43 F C -1.857 173.940 175.800 -0.005 0.000 1.087 43 F CA -1.270 56.726 58.000 -0.007 0.000 1.250 43 F CB 0.675 39.670 39.000 -0.010 0.000 1.110 43 F HN 0.365 nan 8.300 nan 0.000 0.570 44 P HA 0.292 nan 4.420 nan 0.000 0.297 44 P C -0.996 176.107 177.300 -0.329 0.000 1.331 44 P CA -0.465 62.074 63.100 -0.934 0.000 0.803 44 P CB 1.048 32.106 31.700 -1.070 0.000 0.929 45 M N 4.634 124.140 119.600 -0.156 0.000 2.219 45 M HA 0.221 4.700 4.480 -0.002 0.000 0.353 45 M C -1.837 174.419 176.300 -0.073 0.000 1.304 45 M CA -1.325 53.932 55.300 -0.070 0.000 1.115 45 M CB -0.201 32.395 32.600 -0.008 0.000 1.664 45 M HN 0.225 nan 8.290 nan 0.000 0.459 46 P HA 0.058 nan 4.420 nan 0.000 0.269 46 P C -0.134 177.148 177.300 -0.030 0.000 1.215 46 P CA -0.125 62.946 63.100 -0.048 0.000 0.780 46 P CB 0.487 32.163 31.700 -0.040 0.000 0.898 47 K N 0.614 120.999 120.400 -0.025 0.000 2.280 47 K HA -0.098 4.221 4.320 -0.002 0.000 0.202 47 K C 1.642 178.236 176.600 -0.010 0.000 1.047 47 K CA 1.632 57.910 56.287 -0.014 0.000 0.942 47 K CB -0.414 32.079 32.500 -0.012 0.000 0.739 47 K HN 0.537 nan 8.250 nan 0.000 0.457 48 S N 1.180 116.872 115.700 -0.014 0.000 2.453 48 S HA -0.005 4.464 4.470 -0.002 0.000 0.231 48 S C 1.855 176.449 174.600 -0.010 0.000 1.005 48 S CA 0.444 58.636 58.200 -0.012 0.000 0.949 48 S CB -0.368 62.823 63.200 -0.016 0.000 0.774 48 S HN 0.212 nan 8.310 nan 0.000 0.510 49 L N 0.650 121.868 121.223 -0.008 0.000 2.610 49 L HA 0.174 4.513 4.340 -0.002 0.000 0.232 49 L C 0.389 177.262 176.870 0.006 0.000 1.149 49 L CA 0.187 55.026 54.840 -0.002 0.000 0.872 49 L CB -0.753 41.306 42.059 -0.001 0.000 0.992 49 L HN 0.268 nan 8.230 nan 0.000 0.447 50 K N -0.076 120.327 120.400 0.006 0.000 3.490 50 K HA -0.161 4.158 4.320 -0.002 0.000 0.273 50 K C -2.216 174.397 176.600 0.021 0.000 0.916 50 K CA -0.184 56.110 56.287 0.012 0.000 0.718 50 K CB -1.409 31.097 32.500 0.010 0.000 1.477 50 K HN 0.282 nan 8.250 nan 0.000 0.452 51 P HA 0.005 nan 4.420 nan 0.000 0.275 51 P C 0.228 177.554 177.300 0.044 0.000 1.228 51 P CA -0.171 62.952 63.100 0.039 0.000 0.786 51 P CB 1.024 32.749 31.700 0.042 0.000 0.927 52 S N 1.662 117.397 115.700 0.058 0.000 2.608 52 S HA 0.116 4.585 4.470 -0.002 0.000 0.261 52 S C 1.294 175.937 174.600 0.072 0.000 1.314 52 S CA -0.440 57.800 58.200 0.066 0.000 0.992 52 S CB -0.038 63.212 63.200 0.082 0.000 0.935 52 S HN 0.350 nan 8.310 nan 0.000 0.564 53 N N 0.841 119.584 118.700 0.072 0.000 2.104 53 N HA -0.181 4.558 4.740 -0.002 0.000 0.190 53 N C 1.631 177.181 175.510 0.067 0.000 1.024 53 N CA 1.548 54.636 53.050 0.062 0.000 0.853 53 N CB -0.981 37.541 38.487 0.057 0.000 1.008 53 N HN 0.804 nan 8.380 nan 0.000 0.424 54 H N 0.799 119.881 119.070 0.020 0.000 2.321 54 H HA -0.025 4.530 4.556 -0.002 0.000 0.300 54 H C 1.673 177.015 175.328 0.023 0.000 1.087 54 H CA 1.763 57.822 56.048 0.019 0.000 1.319 54 H CB 0.092 29.864 29.762 0.016 0.000 1.379 54 H HN 0.193 nan 8.280 nan 0.000 0.501 55 A N -0.024 122.848 122.820 0.087 0.000 1.972 55 A HA -0.129 4.190 4.320 -0.002 0.000 0.219 55 A C 2.631 180.219 177.584 0.007 0.000 1.169 55 A CA 1.854 53.922 52.037 0.052 0.000 0.635 55 A CB -0.882 18.173 19.000 0.091 0.000 0.810 55 A HN 0.515 nan 8.150 nan 0.000 0.446 56 T N 0.356 114.921 114.554 0.019 0.000 2.708 56 T HA -0.090 4.259 4.350 -0.002 0.000 0.266 56 T C 1.786 176.484 174.700 -0.004 0.000 1.037 56 T CA 1.589 63.715 62.100 0.044 0.000 1.146 56 T CB -0.376 68.525 68.868 0.055 0.000 0.865 56 T HN 0.452 nan 8.240 nan 0.000 0.435 57 I N 0.822 121.344 120.570 -0.080 0.000 2.252 57 I HA -0.172 3.997 4.170 -0.002 0.000 0.245 57 I C 2.851 178.865 176.117 -0.172 0.000 1.102 57 I CA 1.209 62.431 61.300 -0.131 0.000 1.385 57 I CB -0.432 37.475 38.000 -0.155 0.000 1.064 57 I HN 0.275 nan 8.210 nan 0.000 0.414 58 Q N 0.903 120.557 119.800 -0.243 0.000 2.096 58 Q HA -0.253 4.087 4.340 -0.002 0.000 0.204 58 Q C 2.349 178.300 176.000 -0.082 0.000 0.982 58 Q CA 2.444 58.138 55.803 -0.183 0.000 0.850 58 Q CB -0.051 28.577 28.738 -0.183 0.000 0.901 58 Q HN 0.573 nan 8.270 nan 0.000 0.422 59 S N -0.322 115.357 115.700 -0.035 0.000 2.402 59 S HA -0.134 4.335 4.470 -0.002 0.000 0.229 59 S C 1.851 176.431 174.600 -0.033 0.000 1.021 59 S CA 1.124 59.343 58.200 0.030 0.000 0.974 59 S CB -0.456 62.820 63.200 0.126 0.000 0.800 59 S HN 0.473 nan 8.310 nan 0.000 0.484 60 I N 1.253 121.731 120.570 -0.154 0.000 2.233 60 I HA -0.075 4.094 4.170 -0.002 0.000 0.243 60 I C 2.467 178.436 176.117 -0.246 0.000 1.093 60 I CA 0.830 61.898 61.300 -0.386 0.000 1.380 60 I CB -0.529 37.223 38.000 -0.413 0.000 1.067 60 I HN 0.184 nan 8.210 nan 0.000 0.413 61 V N 1.120 120.939 119.914 -0.158 0.000 2.380 61 V HA -0.316 3.803 4.120 -0.002 0.000 0.251 61 V C 2.647 178.691 176.094 -0.083 0.000 1.063 61 V CA 2.053 64.287 62.300 -0.111 0.000 1.055 61 V CB -0.879 30.890 31.823 -0.089 0.000 0.657 61 V HN 0.428 nan 8.190 nan 0.000 0.455 62 R N 0.028 120.487 120.500 -0.067 0.000 2.066 62 R HA -0.115 4.225 4.340 -0.002 0.000 0.232 62 R C 2.363 178.642 176.300 -0.036 0.000 1.131 62 R CA 1.564 57.644 56.100 -0.034 0.000 0.955 62 R CB -0.438 29.858 30.300 -0.007 0.000 0.851 62 R HN 0.470 nan 8.270 nan 0.000 0.432 63 A N 0.402 123.188 122.820 -0.056 0.000 1.877 63 A HA -0.070 4.249 4.320 -0.002 0.000 0.216 63 A C 1.706 179.246 177.584 -0.072 0.000 1.186 63 A CA 1.283 53.294 52.037 -0.044 0.000 0.620 63 A CB -0.336 18.625 19.000 -0.065 0.000 0.822 63 A HN 0.214 nan 8.150 nan 0.000 0.443 64 V N 0.171 120.007 119.914 -0.129 0.000 3.273 64 V HA 0.323 4.442 4.120 -0.002 0.000 0.379 64 V C 1.713 177.768 176.094 -0.066 0.000 1.256 64 V CA 0.804 63.039 62.300 -0.108 0.000 1.455 64 V CB -1.550 30.182 31.823 -0.152 0.000 1.247 64 V HN 1.000 nan 8.190 nan 0.000 0.469 65 G N 0.858 109.631 108.800 -0.045 0.000 5.266 65 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.262 65 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.262 65 G C 0.466 175.350 174.900 -0.027 0.000 1.359 65 G CA 0.316 45.399 45.100 -0.028 0.000 0.955 65 G HN 0.558 nan 8.290 nan 0.000 0.754 66 V N 1.894 121.789 119.914 -0.032 0.000 3.185 66 V HA 0.479 4.598 4.120 -0.002 0.000 0.305 66 V C 1.375 177.455 176.094 -0.024 0.000 1.090 66 V CA 0.231 62.516 62.300 -0.025 0.000 1.107 66 V CB 1.166 32.973 31.823 -0.026 0.000 1.061 66 V HN 1.758 nan 8.190 nan 0.000 0.480 67 V N 2.219 122.122 119.914 -0.017 0.000 3.765 67 V HA -0.109 4.010 4.120 -0.002 0.000 0.447 67 V C -1.872 174.216 176.094 -0.010 0.000 0.680 67 V CA -0.629 61.663 62.300 -0.013 0.000 1.894 67 V CB -1.731 30.082 31.823 -0.016 0.000 2.321 67 V HN 0.985 nan 8.190 nan 0.000 0.492 68 P HA 0.383 nan 4.420 nan 0.000 0.269 68 P C 1.127 178.428 177.300 0.001 0.000 1.215 68 P CA 1.275 64.374 63.100 -0.002 0.000 0.780 68 P CB 0.964 32.663 31.700 -0.000 0.000 0.898 69 G N 1.375 110.177 108.800 0.003 0.000 2.155 69 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.257 69 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.257 69 G C 0.173 175.079 174.900 0.010 0.000 0.983 69 G CA -0.394 44.710 45.100 0.007 0.000 0.676 69 G HN 0.507 nan 8.290 nan 0.000 0.528 70 I N 2.770 123.344 120.570 0.007 0.000 2.347 70 I HA 0.212 4.382 4.170 -0.002 0.000 0.294 70 I C -0.939 175.186 176.117 0.014 0.000 1.090 70 I CA -2.272 59.034 61.300 0.009 0.000 1.314 70 I CB -0.000 37.998 38.000 -0.002 0.000 1.423 70 I HN 0.035 nan 8.210 nan 0.000 0.503 71 P HA 0.158 nan 4.420 nan 0.000 0.274 71 P C -0.116 177.202 177.300 0.030 0.000 1.260 71 P CA -0.449 62.666 63.100 0.027 0.000 0.793 71 P CB 0.983 32.702 31.700 0.032 0.000 1.048 72 E N 0.564 120.784 120.200 0.033 0.000 2.383 72 E HA 0.172 4.521 4.350 -0.002 0.000 0.264 72 E C -1.920 174.708 176.600 0.047 0.000 1.050 72 E CA -1.489 54.935 56.400 0.039 0.000 0.896 72 E CB -0.365 29.358 29.700 0.039 0.000 0.982 72 E HN 0.344 nan 8.360 nan 0.000 0.424 73 P HA -0.091 nan 4.420 nan 0.000 0.267 73 P C -0.712 176.622 177.300 0.056 0.000 1.201 73 P CA -0.077 63.062 63.100 0.064 0.000 0.775 73 P CB 0.469 32.208 31.700 0.065 0.000 0.854 74 C N 2.144 121.480 119.300 0.059 0.000 2.452 74 C HA 0.193 4.652 4.460 -0.002 0.000 0.379 74 C C 1.007 176.026 174.990 0.047 0.000 1.275 74 C CA -0.300 58.749 59.018 0.051 0.000 2.056 74 C CB -0.201 27.569 27.740 0.050 0.000 2.506 74 C HN 0.629 nan 8.230 nan 0.000 0.560 75 c N 6.723 125.350 118.600 0.045 0.000 2.416 75 c HA 0.587 5.156 4.570 -0.002 0.000 0.355 75 c C 0.180 174.298 174.090 0.047 0.000 1.211 75 c CA -0.188 56.166 56.329 0.040 0.000 1.699 75 c CB -2.289 40.242 42.510 0.036 0.000 2.310 75 c HN 0.750 nan 8.230 nan 0.000 0.539 76 V N 4.412 124.351 119.914 0.042 0.000 3.001 76 V HA 0.718 4.837 4.120 -0.002 0.000 0.314 76 V C -2.760 173.359 176.094 0.040 0.000 1.099 76 V CA -2.730 59.598 62.300 0.047 0.000 0.989 76 V CB 1.496 33.346 31.823 0.045 0.000 1.040 76 V HN 0.557 nan 8.190 nan 0.000 0.434 77 P HA 0.180 nan 4.420 nan 0.000 0.263 77 P C 0.157 177.478 177.300 0.034 0.000 1.195 77 P CA 0.408 63.533 63.100 0.042 0.000 0.762 77 P CB 0.893 32.630 31.700 0.060 0.000 0.799 78 E N 3.353 123.567 120.200 0.023 0.000 2.101 78 E HA 0.016 4.365 4.350 -0.002 0.000 0.194 78 E C 0.173 176.785 176.600 0.019 0.000 0.950 78 E CA 0.143 56.555 56.400 0.020 0.000 0.917 78 E CB 0.152 29.860 29.700 0.012 0.000 0.963 78 E HN 0.111 nan 8.360 nan 0.000 0.476 79 K N 1.028 121.435 120.400 0.011 0.000 2.205 79 K HA 0.263 4.582 4.320 -0.002 0.000 0.279 79 K C -0.576 176.036 176.600 0.020 0.000 1.027 79 K CA 0.086 56.380 56.287 0.012 0.000 0.932 79 K CB 0.859 33.359 32.500 0.001 0.000 1.032 79 K HN 0.077 nan 8.250 nan 0.000 0.466 80 M N 1.910 121.531 119.600 0.035 0.000 2.658 80 M HA 0.394 4.873 4.480 -0.002 0.000 0.295 80 M C -0.794 175.543 176.300 0.061 0.000 1.248 80 M CA -1.023 54.311 55.300 0.056 0.000 0.843 80 M CB 2.339 34.984 32.600 0.075 0.000 1.749 80 M HN 0.832 nan 8.290 nan 0.000 0.464 81 S N -0.163 115.589 115.700 0.086 0.000 2.632 81 S HA 0.712 5.181 4.470 -0.002 0.000 0.289 81 S C -0.672 173.995 174.600 0.112 0.000 1.115 81 S CA -0.822 57.431 58.200 0.089 0.000 0.889 81 S CB 1.822 65.071 63.200 0.082 0.000 1.116 81 S HN 0.596 nan 8.310 nan 0.000 0.486 82 S N 0.240 115.998 115.700 0.097 0.000 2.632 82 S HA 0.639 5.108 4.470 -0.002 0.000 0.267 82 S C -0.727 173.934 174.600 0.101 0.000 1.276 82 S CA -0.574 57.686 58.200 0.100 0.000 0.998 82 S CB 0.509 63.756 63.200 0.079 0.000 0.953 82 S HN 0.679 nan 8.310 nan 0.000 0.547 83 L N 1.539 122.815 121.223 0.090 0.000 2.381 83 L HA 0.474 4.813 4.340 -0.002 0.000 0.274 83 L C -0.626 176.308 176.870 0.107 0.000 0.988 83 L CA -0.083 54.787 54.840 0.050 0.000 0.824 83 L CB 1.866 43.842 42.059 -0.138 0.000 1.263 83 L HN 0.557 nan 8.230 nan 0.000 0.410 84 S N 5.991 121.749 115.700 0.096 0.000 2.448 84 S HA 0.581 5.050 4.470 -0.002 0.000 0.279 84 S C -0.169 174.509 174.600 0.129 0.000 1.195 84 S CA -0.155 58.114 58.200 0.114 0.000 1.051 84 S CB -0.086 63.162 63.200 0.081 0.000 0.948 84 S HN 0.429 nan 8.310 nan 0.000 0.493 85 I N 3.541 124.239 120.570 0.212 0.000 2.406 85 I HA 0.341 4.510 4.170 -0.002 0.000 0.290 85 I C -0.677 175.620 176.117 0.300 0.000 0.999 85 I CA -0.858 60.559 61.300 0.196 0.000 1.124 85 I CB 1.581 39.643 38.000 0.103 0.000 1.289 85 I HN 0.368 nan 8.210 nan 0.000 0.441 86 L N 8.743 130.061 121.223 0.159 0.000 2.265 86 L HA 0.608 4.947 4.340 -0.002 0.000 0.288 86 L C -0.815 176.115 176.870 0.101 0.000 1.058 86 L CA 0.185 55.068 54.840 0.071 0.000 0.809 86 L CB 0.346 42.383 42.059 -0.037 0.000 1.179 86 L HN 0.506 nan 8.230 nan 0.000 0.429 87 F N 2.515 122.387 119.950 -0.131 0.000 2.741 87 F HA 0.614 5.140 4.527 -0.001 0.000 0.313 87 F C -1.717 173.991 175.800 -0.153 0.000 1.153 87 F CA -1.587 56.352 58.000 -0.101 0.000 0.931 87 F CB 0.654 39.779 39.000 0.209 0.000 1.335 87 F HN 0.139 nan 8.300 nan 0.000 0.460 88 F N 1.824 121.926 119.950 0.254 0.000 2.404 88 F HA 0.370 4.896 4.527 -0.002 0.000 0.345 88 F C 0.679 176.596 175.800 0.195 0.000 1.110 88 F CA -0.218 57.849 58.000 0.110 0.000 1.130 88 F CB 0.393 39.479 39.000 0.142 0.000 1.129 88 F HN 0.439 nan 8.300 nan 0.000 0.500 89 D N 1.887 122.406 120.400 0.197 0.000 2.364 89 D HA -0.047 4.592 4.640 -0.002 0.000 0.236 89 D C 1.282 177.650 176.300 0.113 0.000 1.221 89 D CA 0.320 54.400 54.000 0.134 0.000 0.891 89 D CB 0.540 41.367 40.800 0.045 0.000 1.190 89 D HN 0.643 nan 8.370 nan 0.000 0.449 90 E N 0.059 120.274 120.200 0.025 0.000 2.273 90 E HA -0.230 4.119 4.350 -0.002 0.000 0.198 90 E C 0.531 177.130 176.600 -0.001 0.000 1.002 90 E CA 1.066 57.458 56.400 -0.013 0.000 0.828 90 E CB -0.071 29.600 29.700 -0.048 0.000 0.747 90 E HN 0.359 nan 8.360 nan 0.000 0.491 91 N N -0.332 118.374 118.700 0.011 0.000 2.203 91 N HA 0.050 4.789 4.740 -0.002 0.000 0.207 91 N C -0.612 174.905 175.510 0.012 0.000 1.130 91 N CA -0.074 52.977 53.050 0.003 0.000 0.861 91 N CB 0.730 39.216 38.487 -0.002 0.000 1.005 91 N HN -0.108 nan 8.380 nan 0.000 0.507 92 K N -0.049 120.377 120.400 0.044 0.000 3.230 92 K HA -0.153 4.166 4.320 -0.002 0.000 0.285 92 K C -1.043 175.661 176.600 0.174 0.000 1.196 92 K CA 0.377 56.705 56.287 0.068 0.000 0.838 92 K CB -2.147 30.290 32.500 -0.105 0.000 1.262 92 K HN 0.382 nan 8.250 nan 0.000 0.492 93 N N 0.896 119.666 118.700 0.117 0.000 2.520 93 N HA 0.126 4.865 4.740 -0.002 0.000 0.273 93 N C 0.164 175.692 175.510 0.031 0.000 1.155 93 N CA -0.151 52.934 53.050 0.059 0.000 0.967 93 N CB 1.112 39.590 38.487 -0.014 0.000 1.092 93 N HN -0.137 nan 8.380 nan 0.000 0.457 94 V N 2.831 122.727 119.914 -0.029 0.000 2.488 94 V HA 0.186 4.305 4.120 -0.002 0.000 0.277 94 V C 0.456 176.369 176.094 -0.302 0.000 1.046 94 V CA -0.323 61.842 62.300 -0.225 0.000 0.986 94 V CB 1.038 32.745 31.823 -0.193 0.000 0.989 94 V HN 0.281 nan 8.190 nan 0.000 0.475 95 V N 6.101 125.692 119.914 -0.538 0.000 2.735 95 V HA 0.516 4.635 4.120 -0.002 0.000 0.310 95 V C -0.605 175.213 176.094 -0.459 0.000 1.061 95 V CA -0.764 61.199 62.300 -0.561 0.000 0.913 95 V CB 2.028 33.336 31.823 -0.859 0.000 1.005 95 V HN 0.652 nan 8.190 nan 0.000 0.428 96 L N 4.546 125.651 121.223 -0.197 0.000 2.319 96 L HA 0.692 5.031 4.340 -0.002 0.000 0.281 96 L C -0.536 176.353 176.870 0.032 0.000 1.005 96 L CA -0.029 54.787 54.840 -0.040 0.000 0.828 96 L CB 1.057 43.093 42.059 -0.038 0.000 1.227 96 L HN 0.751 nan 8.230 nan 0.000 0.415 97 K N 3.770 124.266 120.400 0.159 0.000 2.422 97 K HA 0.679 4.998 4.320 -0.002 0.000 0.251 97 K C -1.680 174.937 176.600 0.029 0.000 0.933 97 K CA -0.783 55.536 56.287 0.053 0.000 0.798 97 K CB 2.119 34.632 32.500 0.022 0.000 1.238 97 K HN 0.391 nan 8.250 nan 0.000 0.428 98 V N 4.717 124.596 119.914 -0.059 0.000 2.368 98 V HA 0.232 4.351 4.120 -0.002 0.000 0.266 98 V C -0.886 175.154 176.094 -0.091 0.000 1.045 98 V CA -0.514 61.781 62.300 -0.009 0.000 0.899 98 V CB -0.011 31.812 31.823 -0.001 0.000 1.006 98 V HN 0.611 nan 8.190 nan 0.000 0.470 99 Y N 7.611 127.918 120.300 0.012 0.000 2.327 99 Y HA 0.389 4.939 4.550 -0.001 0.000 0.336 99 Y C -1.692 174.218 175.900 0.017 0.000 1.035 99 Y CA -2.206 55.896 58.100 0.004 0.000 1.165 99 Y CB 1.356 39.805 38.460 -0.019 0.000 1.181 99 Y HN 0.457 nan 8.280 nan 0.000 0.494 100 P HA 0.035 nan 4.420 nan 0.000 0.278 100 P C -0.750 176.632 177.300 0.136 0.000 1.258 100 P CA -0.330 62.836 63.100 0.110 0.000 0.811 100 P CB 0.748 32.490 31.700 0.069 0.000 1.063 101 N N 0.176 118.946 118.700 0.117 0.000 2.714 101 N HA -0.138 4.601 4.740 -0.002 0.000 0.253 101 N C 0.624 176.230 175.510 0.161 0.000 1.024 101 N CA 0.621 53.745 53.050 0.124 0.000 0.726 101 N CB -1.162 37.390 38.487 0.108 0.000 0.908 101 N HN 0.486 nan 8.380 nan 0.000 0.542 102 M N -1.342 118.368 119.600 0.182 0.000 2.657 102 M HA 0.046 4.525 4.480 -0.002 0.000 0.262 102 M C 1.153 177.689 176.300 0.393 0.000 1.213 102 M CA 0.941 56.389 55.300 0.247 0.000 1.182 102 M CB -0.022 32.645 32.600 0.112 0.000 1.303 102 M HN 0.296 nan 8.290 nan 0.000 0.501 103 T N 0.300 115.044 114.554 0.316 0.000 2.824 103 T HA 0.566 4.915 4.350 -0.002 0.000 0.282 103 T C -0.411 174.401 174.700 0.186 0.000 0.993 103 T CA -0.671 61.620 62.100 0.318 0.000 0.967 103 T CB 2.154 71.252 68.868 0.383 0.000 0.960 103 T HN -0.106 nan 8.240 nan 0.000 0.441 104 V N 4.992 125.004 119.914 0.164 0.000 2.521 104 V HA 0.208 4.327 4.120 -0.002 0.000 0.286 104 V C 1.142 177.196 176.094 -0.065 0.000 1.034 104 V CA -0.050 62.288 62.300 0.063 0.000 1.045 104 V CB 0.659 32.527 31.823 0.075 0.000 0.974 104 V HN 0.953 nan 8.190 nan 0.000 0.480 105 E N 2.377 122.541 120.200 -0.060 0.000 2.244 105 E HA 0.112 4.461 4.350 -0.002 0.000 0.196 105 E C 0.780 177.315 176.600 -0.110 0.000 0.939 105 E CA 0.695 57.026 56.400 -0.114 0.000 0.884 105 E CB 0.822 30.489 29.700 -0.055 0.000 0.850 105 E HN 0.811 nan 8.360 nan 0.000 0.481 106 S N -1.028 114.635 115.700 -0.061 0.000 2.607 106 S HA 0.577 5.046 4.470 -0.002 0.000 0.273 106 S C -0.576 174.009 174.600 -0.025 0.000 1.148 106 S CA -0.962 57.209 58.200 -0.049 0.000 0.833 106 S CB 1.703 64.882 63.200 -0.035 0.000 1.130 106 S HN 0.063 nan 8.310 nan 0.000 0.470 107 c N 1.096 119.683 118.600 -0.022 0.000 2.614 107 c HA 1.052 5.621 4.570 -0.002 0.000 0.320 107 c C 0.436 174.527 174.090 0.000 0.000 1.200 107 c CA -0.057 56.268 56.329 -0.006 0.000 1.700 107 c CB 0.899 43.401 42.510 -0.012 0.000 2.275 107 c HN 1.276 nan 8.230 nan 0.000 0.492 108 A N 0.339 123.166 122.820 0.012 0.000 2.566 108 A HA 0.777 5.096 4.320 -0.002 0.000 0.292 108 A C -1.240 176.359 177.584 0.025 0.000 1.112 108 A CA -0.314 51.732 52.037 0.016 0.000 0.707 108 A CB 0.670 19.681 19.000 0.018 0.000 1.302 108 A HN 0.884 nan 8.150 nan 0.000 0.409 109 c N 1.962 120.579 118.600 0.029 0.000 2.285 109 c HA 0.807 5.376 4.570 -0.002 0.000 0.335 109 c C 0.449 174.570 174.090 0.052 0.000 1.267 109 c CA -0.579 55.773 56.329 0.039 0.000 1.762 109 c CB -0.710 41.822 42.510 0.037 0.000 2.365 109 c HN 0.753 nan 8.230 nan 0.000 0.527 110 R N 0.000 120.536 120.500 0.060 0.000 2.786 110 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 110 R CA 0.000 56.144 56.100 0.074 0.000 0.921 110 R CB 0.000 30.332 30.300 0.053 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535