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 3ofy_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVTIRLARHG AKKRPFYQVV VADSRNARNG RFIERVGFFN PIASEKEEGT DATA SEQUENCE RLDLDRIAHW VGQGATISDR VAALIKEVNK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 V N 3.120 123.029 119.914 -0.007 0.000 3.096 2 V HA 0.844 4.964 4.120 0.000 0.000 0.306 2 V C -0.310 175.744 176.094 -0.067 0.000 1.088 2 V CA 1.464 63.727 62.300 -0.061 0.000 1.129 2 V CB 1.415 33.207 31.823 -0.051 0.000 1.014 2 V HN 1.080 nan 8.190 nan 0.000 0.486 3 T N 5.285 119.769 114.554 -0.118 0.000 3.225 3 T HA 0.469 4.819 4.350 0.000 0.000 0.356 3 T C -1.432 173.193 174.700 -0.126 0.000 1.460 3 T CA -0.606 61.438 62.100 -0.092 0.000 1.126 3 T CB 0.854 69.688 68.868 -0.057 0.000 1.321 3 T HN 0.606 nan 8.240 nan 0.000 0.478 4 I N 5.692 126.199 120.570 -0.105 0.000 2.312 4 I HA 0.608 4.778 4.170 0.000 0.000 0.291 4 I C 0.726 176.794 176.117 -0.082 0.000 1.031 4 I CA -0.066 61.170 61.300 -0.107 0.000 1.293 4 I CB 0.705 38.654 38.000 -0.084 0.000 1.403 4 I HN 0.709 nan 8.210 nan 0.000 0.484 5 R N 5.537 125.995 120.500 -0.071 0.000 2.810 5 R HA 0.909 5.249 4.340 0.000 0.000 0.266 5 R C -1.686 174.594 176.300 -0.033 0.000 1.061 5 R CA -1.176 54.887 56.100 -0.062 0.000 0.943 5 R CB 1.163 31.437 30.300 -0.043 0.000 1.237 5 R HN 0.268 nan 8.270 nan 0.000 0.459 6 L N -1.642 119.566 121.223 -0.026 0.000 2.346 6 L HA 0.940 5.280 4.340 0.000 0.000 0.274 6 L C -0.625 176.356 176.870 0.184 0.000 1.007 6 L CA -0.996 53.883 54.840 0.065 0.000 0.818 6 L CB 2.106 44.165 42.059 0.000 0.000 1.284 6 L HN 0.822 nan 8.230 nan 0.000 0.424 7 A N 2.166 125.165 122.820 0.297 0.000 2.303 7 A HA 0.638 4.958 4.320 0.000 0.000 0.320 7 A C -0.149 177.695 177.584 0.433 0.000 1.192 7 A CA -0.739 51.494 52.037 0.327 0.000 0.821 7 A CB 0.795 19.988 19.000 0.321 0.000 1.188 7 A HN 0.805 nan 8.150 nan 0.000 0.492 8 R N 1.964 122.629 120.500 0.275 0.000 2.458 8 R HA 0.294 4.634 4.340 0.000 0.000 0.303 8 R C -0.410 175.873 176.300 -0.028 0.000 1.013 8 R CA 0.692 56.871 56.100 0.131 0.000 1.026 8 R CB 0.054 30.386 30.300 0.054 0.000 0.948 8 R HN 0.990 nan 8.270 nan 0.000 0.417 9 H N 1.604 120.698 119.070 0.041 0.000 4.528 9 H HA 0.430 4.986 4.556 0.000 0.000 0.354 9 H C 0.960 176.297 175.328 0.016 0.000 1.295 9 H CA 0.427 56.505 56.048 0.050 0.000 0.752 9 H CB -0.177 29.641 29.762 0.094 0.000 1.173 9 H HN 0.782 nan 8.280 nan 0.000 0.650 10 G N 0.347 109.265 108.800 0.196 0.000 2.611 10 G HA2 0.076 4.036 3.960 0.000 0.000 0.301 10 G HA3 0.076 4.036 3.960 0.000 0.000 0.301 10 G C -0.040 174.880 174.900 0.033 0.000 1.233 10 G CA 0.938 46.091 45.100 0.088 0.000 0.993 10 G HN 1.198 nan 8.290 nan 0.000 0.553 11 A N -1.277 121.552 122.820 0.015 0.000 2.588 11 A HA 0.776 5.096 4.320 0.000 0.000 0.290 11 A C 0.078 177.659 177.584 -0.006 0.000 1.136 11 A CA 0.725 52.761 52.037 -0.001 0.000 0.681 11 A CB 0.983 19.982 19.000 -0.003 0.000 1.282 11 A HN 1.538 nan 8.150 nan 0.000 0.421 12 K N 0.885 121.280 120.400 -0.007 0.000 2.404 12 K HA 0.007 4.327 4.320 0.000 0.000 0.271 12 K C -0.141 176.457 176.600 -0.003 0.000 1.130 12 K CA 1.136 57.419 56.287 -0.006 0.000 1.181 12 K CB -0.170 32.327 32.500 -0.004 0.000 0.840 12 K HN 0.548 nan 8.250 nan 0.000 0.483 13 K N 1.891 122.289 120.400 -0.003 0.000 3.548 13 K HA -0.188 4.132 4.320 0.000 0.000 0.296 13 K C -0.434 176.166 176.600 -0.000 0.000 1.324 13 K CA 1.230 57.518 56.287 0.001 0.000 0.976 13 K CB -1.148 31.355 32.500 0.004 0.000 1.294 13 K HN 0.786 nan 8.250 nan 0.000 0.464 14 R N 0.818 121.316 120.500 -0.003 0.000 2.681 14 R HA 0.185 4.525 4.340 0.000 0.000 0.277 14 R C -2.456 173.846 176.300 0.002 0.000 1.563 14 R CA -1.310 54.792 56.100 0.003 0.000 1.673 14 R CB 1.644 31.952 30.300 0.013 0.000 1.258 14 R HN -0.025 nan 8.270 nan 0.000 0.650 15 P HA 0.037 nan 4.420 nan 0.000 0.272 15 P C -0.735 176.512 177.300 -0.087 0.000 1.230 15 P CA -0.009 63.007 63.100 -0.140 0.000 0.788 15 P CB 0.694 32.212 31.700 -0.303 0.000 0.949 16 F N 1.776 121.556 119.950 -0.283 0.000 3.282 16 F HA 0.278 4.805 4.527 0.000 0.000 0.398 16 F C -0.940 174.863 175.800 0.006 0.000 1.205 16 F CA -0.807 57.129 58.000 -0.107 0.000 1.273 16 F CB -0.029 38.968 39.000 -0.006 0.000 2.153 16 F HN 0.104 nan 8.300 nan 0.000 0.680 17 Y N 1.873 122.324 120.300 0.252 0.000 2.459 17 Y HA 0.313 4.863 4.550 0.000 0.000 0.349 17 Y C 0.668 176.762 175.900 0.324 0.000 1.266 17 Y CA 0.133 58.418 58.100 0.308 0.000 1.483 17 Y CB 0.412 39.023 38.460 0.252 0.000 1.362 17 Y HN 0.389 nan 8.280 nan 0.000 0.628 18 Q N 1.112 121.182 119.800 0.449 0.000 2.490 18 Q HA 0.335 4.675 4.340 0.000 0.000 0.255 18 Q C -1.251 174.856 176.000 0.178 0.000 0.997 18 Q CA -0.721 55.260 55.803 0.297 0.000 0.709 18 Q CB 2.082 30.918 28.738 0.163 0.000 1.255 18 Q HN 0.630 nan 8.270 nan 0.000 0.486 19 V N 3.887 123.878 119.914 0.129 0.000 2.617 19 V HA 0.238 4.358 4.120 0.000 0.000 0.304 19 V C -0.518 175.565 176.094 -0.018 0.000 1.040 19 V CA 0.727 63.045 62.300 0.029 0.000 1.149 19 V CB 0.968 32.778 31.823 -0.021 0.000 0.914 19 V HN 0.533 nan 8.190 nan 0.000 0.487 20 V N 6.509 126.389 119.914 -0.057 0.000 3.178 20 V HA 0.575 4.695 4.120 0.000 0.000 0.302 20 V C -0.720 175.281 176.094 -0.156 0.000 1.262 20 V CA -0.501 61.720 62.300 -0.131 0.000 1.030 20 V CB 2.747 34.471 31.823 -0.164 0.000 1.074 20 V HN 0.775 nan 8.190 nan 0.000 0.438 21 V N 4.385 124.151 119.914 -0.247 0.000 2.509 21 V HA 0.964 5.084 4.120 0.000 0.000 0.284 21 V C 0.548 176.484 176.094 -0.264 0.000 1.047 21 V CA 0.771 62.832 62.300 -0.399 0.000 0.952 21 V CB 0.621 31.947 31.823 -0.829 0.000 0.988 21 V HN 1.494 nan 8.190 nan 0.000 0.469 22 A N 3.372 126.047 122.820 -0.241 0.000 2.457 22 A HA 0.529 4.849 4.320 0.000 0.000 0.305 22 A C -1.515 176.010 177.584 -0.099 0.000 1.110 22 A CA -0.525 51.443 52.037 -0.115 0.000 0.616 22 A CB 1.043 20.048 19.000 0.008 0.000 1.371 22 A HN 0.658 nan 8.150 nan 0.000 0.525 23 D N 0.603 120.977 120.400 -0.043 0.000 2.441 23 D HA 0.361 5.001 4.640 0.000 0.000 0.231 23 D C 1.416 177.707 176.300 -0.015 0.000 1.073 23 D CA 0.506 54.489 54.000 -0.028 0.000 0.850 23 D CB 1.507 42.300 40.800 -0.011 0.000 1.062 23 D HN 0.673 nan 8.370 nan 0.000 0.524 24 S N 4.188 119.878 115.700 -0.018 0.000 2.421 24 S HA -0.266 4.204 4.470 0.000 0.000 0.239 24 S C 1.274 175.872 174.600 -0.004 0.000 1.054 24 S CA 0.943 59.136 58.200 -0.011 0.000 1.035 24 S CB -0.249 62.944 63.200 -0.012 0.000 0.840 24 S HN 0.565 nan 8.310 nan 0.000 0.475 25 R N 2.053 122.551 120.500 -0.003 0.000 3.441 25 R HA 0.326 4.666 4.340 0.000 0.000 0.225 25 R C -0.004 176.296 176.300 -0.000 0.000 1.756 25 R CA 0.056 56.156 56.100 -0.001 0.000 1.504 25 R CB -0.708 29.592 30.300 0.000 0.000 1.183 25 R HN 0.604 nan 8.270 nan 0.000 0.567 26 N N -0.962 117.739 118.700 0.002 0.000 2.761 26 N HA 0.473 5.213 4.740 0.000 0.000 0.283 26 N C -1.033 174.481 175.510 0.007 0.000 1.377 26 N CA -0.831 52.221 53.050 0.002 0.000 0.791 26 N CB 1.366 39.854 38.487 0.003 0.000 1.540 26 N HN 0.057 nan 8.380 nan 0.000 0.539 27 A N 0.399 123.222 122.820 0.005 0.000 2.425 27 A HA 0.101 4.421 4.320 0.000 0.000 0.242 27 A C 1.333 178.932 177.584 0.025 0.000 1.077 27 A CA 0.120 52.163 52.037 0.010 0.000 0.781 27 A CB 0.350 19.351 19.000 0.001 0.000 1.020 27 A HN 0.864 nan 8.150 nan 0.000 0.494 28 R N 0.707 121.225 120.500 0.030 0.000 2.103 28 R HA -0.162 4.178 4.340 0.000 0.000 0.234 28 R C -0.150 176.201 176.300 0.085 0.000 1.132 28 R CA 2.112 58.243 56.100 0.052 0.000 0.925 28 R CB -0.198 30.131 30.300 0.048 0.000 0.842 28 R HN 0.820 nan 8.270 nan 0.000 0.430 29 N N 0.117 118.858 118.700 0.069 0.000 3.131 29 N HA 0.189 4.929 4.740 0.000 0.000 0.312 29 N C -0.310 175.254 175.510 0.090 0.000 1.433 29 N CA 0.234 53.352 53.050 0.113 0.000 1.141 29 N CB 1.357 39.842 38.487 -0.002 0.000 1.431 29 N HN 0.384 nan 8.380 nan 0.000 0.523 30 G N -0.306 108.534 108.800 0.067 0.000 3.392 30 G HA2 0.177 4.137 3.960 0.000 0.000 0.185 30 G HA3 0.177 4.137 3.960 0.000 0.000 0.185 30 G C -0.424 174.407 174.900 -0.115 0.000 1.206 30 G CA -0.734 44.353 45.100 -0.022 0.000 0.776 30 G HN 0.253 nan 8.290 nan 0.000 0.697 31 R N 1.207 121.640 120.500 -0.111 0.000 2.710 31 R HA 0.109 4.449 4.340 0.000 0.000 0.301 31 R C -0.311 175.952 176.300 -0.063 0.000 1.331 31 R CA -0.178 55.832 56.100 -0.150 0.000 0.996 31 R CB -1.192 29.063 30.300 -0.076 0.000 1.075 31 R HN 0.286 nan 8.270 nan 0.000 0.500 32 F N 1.966 121.918 119.950 0.003 0.000 2.380 32 F HA 0.402 4.929 4.527 0.000 0.000 0.319 32 F C 0.721 176.501 175.800 -0.032 0.000 1.113 32 F CA -1.629 56.359 58.000 -0.020 0.000 1.056 32 F CB 0.416 39.414 39.000 -0.003 0.000 1.289 32 F HN 0.078 nan 8.300 nan 0.000 0.515 33 I N -0.300 120.460 120.570 0.317 0.000 2.512 33 I HA 0.098 4.268 4.170 0.000 0.000 0.247 33 I C -0.301 175.943 176.117 0.211 0.000 1.094 33 I CA 0.529 61.922 61.300 0.154 0.000 1.427 33 I CB -0.047 37.865 38.000 -0.147 0.000 1.149 33 I HN 0.762 nan 8.210 nan 0.000 0.438 34 E N 1.199 121.414 120.200 0.024 0.000 2.415 34 E HA 0.240 4.590 4.350 0.000 0.000 0.302 34 E C -0.485 175.943 176.600 -0.287 0.000 0.907 34 E CA -0.815 55.554 56.400 -0.053 0.000 0.798 34 E CB 1.002 30.773 29.700 0.119 0.000 1.315 34 E HN -0.043 nan 8.360 nan 0.000 0.396 35 R N 2.628 122.804 120.500 -0.540 0.000 2.485 35 R HA 0.009 4.349 4.340 0.000 0.000 0.304 35 R C -0.649 175.561 176.300 -0.150 0.000 0.934 35 R CA 0.537 56.374 56.100 -0.437 0.000 1.102 35 R CB 0.904 30.969 30.300 -0.392 0.000 0.906 35 R HN 0.610 nan 8.270 nan 0.000 0.407 36 V N 4.127 123.988 119.914 -0.089 0.000 3.047 36 V HA 0.393 4.513 4.120 0.000 0.000 0.374 36 V C -0.224 175.893 176.094 0.039 0.000 1.399 36 V CA 0.680 62.980 62.300 0.002 0.000 1.251 36 V CB 0.196 32.022 31.823 0.004 0.000 1.228 36 V HN 1.040 nan 8.190 nan 0.000 0.589 37 G N 1.023 109.874 108.800 0.086 0.000 2.350 37 G HA2 0.407 4.367 3.960 0.000 0.000 0.305 37 G HA3 0.407 4.367 3.960 0.000 0.000 0.305 37 G C -1.436 173.621 174.900 0.262 0.000 1.479 37 G CA -0.110 45.072 45.100 0.138 0.000 0.949 37 G HN 1.176 nan 8.290 nan 0.000 0.651 38 F N -0.806 119.195 119.950 0.085 0.000 2.588 38 F HA 0.818 5.345 4.527 0.000 0.000 0.318 38 F C -1.632 174.181 175.800 0.021 0.000 1.155 38 F CA -1.728 56.343 58.000 0.118 0.000 0.967 38 F CB 1.643 40.802 39.000 0.266 0.000 1.236 38 F HN 0.571 nan 8.300 nan 0.000 0.455 39 F N 4.201 124.012 119.950 -0.231 0.000 2.443 39 F HA 0.651 5.178 4.527 0.000 0.000 0.335 39 F C -1.109 174.386 175.800 -0.508 0.000 1.104 39 F CA -0.963 56.844 58.000 -0.321 0.000 1.013 39 F CB 1.635 40.579 39.000 -0.094 0.000 1.136 39 F HN 0.701 nan 8.300 nan 0.000 0.470 40 N N 6.383 124.378 118.700 -1.176 0.000 2.581 40 N HA 0.427 5.167 4.740 0.000 0.000 0.279 40 N C -2.899 172.074 175.510 -0.895 0.000 1.124 40 N CA -2.176 50.297 53.050 -0.961 0.000 0.833 40 N CB 1.856 39.973 38.487 -0.618 0.000 1.338 40 N HN 0.144 nan 8.380 nan 0.000 0.533 41 P HA 0.220 nan 4.420 nan 0.000 0.237 41 P C -0.011 177.172 177.300 -0.195 0.000 1.723 41 P CA 0.171 63.022 63.100 -0.415 0.000 0.882 41 P CB 0.021 31.648 31.700 -0.121 0.000 1.810 42 I N -1.390 119.065 120.570 -0.191 0.000 2.601 42 I HA 0.499 4.669 4.170 0.000 0.000 0.302 42 I C 0.866 176.946 176.117 -0.062 0.000 0.536 42 I CA -0.343 60.906 61.300 -0.084 0.000 3.137 42 I CB -0.951 37.025 38.000 -0.040 0.000 1.543 42 I HN 0.074 nan 8.210 nan 0.000 0.537 43 A N 1.036 123.838 122.820 -0.031 0.000 6.507 43 A HA -0.151 4.169 4.320 0.000 0.000 0.242 43 A C 0.410 177.993 177.584 -0.002 0.000 2.201 43 A CA 0.818 52.850 52.037 -0.008 0.000 0.699 43 A CB -1.714 17.270 19.000 -0.028 0.000 0.971 43 A HN 0.671 nan 8.150 nan 0.000 0.369 44 S N 0.027 115.730 115.700 0.005 0.000 2.941 44 S HA 0.488 4.958 4.470 0.000 0.000 0.251 44 S C 0.348 174.951 174.600 0.005 0.000 1.029 44 S CA 0.717 58.921 58.200 0.006 0.000 1.062 44 S CB 0.423 63.630 63.200 0.011 0.000 0.977 44 S HN 0.925 nan 8.310 nan 0.000 0.552 45 E N 0.531 120.732 120.200 0.001 0.000 3.547 45 E HA -0.340 4.010 4.350 0.000 0.000 0.300 45 E C 0.751 177.355 176.600 0.007 0.000 0.857 45 E CA 1.524 57.925 56.400 0.002 0.000 1.039 45 E CB -0.879 28.823 29.700 0.002 0.000 1.524 45 E HN 0.649 nan 8.360 nan 0.000 0.457 46 K N 0.658 121.065 120.400 0.011 0.000 3.031 46 K HA 0.177 4.497 4.320 0.000 0.000 0.165 46 K C 1.522 178.134 176.600 0.020 0.000 1.137 46 K CA 0.040 56.336 56.287 0.015 0.000 1.375 46 K CB -0.272 32.238 32.500 0.018 0.000 1.914 46 K HN -0.135 nan 8.250 nan 0.000 0.490 47 E N 0.960 121.177 120.200 0.028 0.000 1.997 47 E HA -0.058 4.292 4.350 0.000 0.000 0.196 47 E C 0.242 176.865 176.600 0.039 0.000 0.990 47 E CA 1.172 57.592 56.400 0.035 0.000 0.845 47 E CB -0.067 29.659 29.700 0.044 0.000 0.795 47 E HN 0.466 nan 8.360 nan 0.000 0.479 48 E N -2.112 118.125 120.200 0.060 0.000 2.355 48 E HA 0.469 4.819 4.350 0.000 0.000 0.261 48 E C -0.120 176.514 176.600 0.057 0.000 0.943 48 E CA -0.111 56.328 56.400 0.066 0.000 0.806 48 E CB 1.959 31.739 29.700 0.134 0.000 1.286 48 E HN 0.241 nan 8.360 nan 0.000 0.424 49 G N -0.074 108.726 108.800 -0.000 0.000 3.293 49 G HA2 0.099 4.059 3.960 0.000 0.000 0.157 49 G HA3 0.099 4.059 3.960 0.000 0.000 0.157 49 G C -0.448 174.315 174.900 -0.229 0.000 1.298 49 G CA 0.079 45.145 45.100 -0.056 0.000 0.831 49 G HN 0.411 nan 8.290 nan 0.000 0.902 50 T N 0.602 114.974 114.554 -0.304 0.000 3.705 50 T HA 0.541 4.891 4.350 0.000 0.000 0.342 50 T C -1.606 172.800 174.700 -0.490 0.000 1.043 50 T CA -0.564 61.232 62.100 -0.507 0.000 1.071 50 T CB 2.511 71.310 68.868 -0.115 0.000 1.124 50 T HN 0.218 nan 8.240 nan 0.000 0.467 51 R N 2.347 122.322 120.500 -0.874 0.000 2.637 51 R HA 0.734 5.074 4.340 0.000 0.000 0.291 51 R C -0.192 175.982 176.300 -0.209 0.000 0.963 51 R CA -1.219 54.672 56.100 -0.347 0.000 0.901 51 R CB 1.208 31.497 30.300 -0.018 0.000 1.160 51 R HN 0.456 nan 8.270 nan 0.000 0.457 52 L N 1.059 122.242 121.223 -0.067 0.000 2.515 52 L HA 0.394 4.734 4.340 0.000 0.000 0.202 52 L C -0.677 176.210 176.870 0.028 0.000 1.056 52 L CA 1.170 55.993 54.840 -0.029 0.000 0.847 52 L CB 0.032 42.069 42.059 -0.037 0.000 1.131 52 L HN 0.794 nan 8.230 nan 0.000 0.484 53 D N -0.161 120.263 120.400 0.039 0.000 2.942 53 D HA -0.161 4.479 4.640 0.000 0.000 0.251 53 D C 1.276 177.606 176.300 0.050 0.000 1.054 53 D CA 0.959 54.992 54.000 0.054 0.000 0.826 53 D CB -1.543 39.300 40.800 0.073 0.000 1.044 53 D HN 0.386 nan 8.370 nan 0.000 0.429 54 L N -0.480 120.764 121.223 0.035 0.000 1.980 54 L HA -0.326 4.014 4.340 0.000 0.000 0.232 54 L C 2.087 178.987 176.870 0.051 0.000 1.092 54 L CA 2.395 57.255 54.840 0.033 0.000 0.808 54 L CB -0.937 41.135 42.059 0.022 0.000 0.908 54 L HN 0.151 nan 8.230 nan 0.000 0.442 55 D N -1.422 119.006 120.400 0.047 0.000 2.221 55 D HA -0.199 4.442 4.640 0.000 0.000 0.204 55 D C 2.167 178.525 176.300 0.096 0.000 0.982 55 D CA 0.963 54.996 54.000 0.055 0.000 0.857 55 D CB -0.393 40.423 40.800 0.028 0.000 0.934 55 D HN 0.252 nan 8.370 nan 0.000 0.475 56 R N -0.095 120.470 120.500 0.108 0.000 2.189 56 R HA 0.087 4.427 4.340 0.000 0.000 0.218 56 R C 1.795 178.266 176.300 0.284 0.000 1.074 56 R CA 0.112 56.326 56.100 0.191 0.000 0.991 56 R CB -0.267 30.130 30.300 0.161 0.000 0.883 56 R HN 0.312 nan 8.270 nan 0.000 0.457 57 I N 0.088 120.767 120.570 0.181 0.000 2.333 57 I HA -0.097 4.073 4.170 0.000 0.000 0.246 57 I C 1.917 178.127 176.117 0.154 0.000 1.106 57 I CA 0.997 62.391 61.300 0.157 0.000 1.411 57 I CB -0.958 37.087 38.000 0.075 0.000 1.082 57 I HN -0.028 nan 8.210 nan 0.000 0.420 58 A N -0.806 122.088 122.820 0.124 0.000 2.208 58 A HA -0.179 4.141 4.320 0.000 0.000 0.209 58 A C 2.065 179.715 177.584 0.110 0.000 1.161 58 A CA 0.936 53.029 52.037 0.094 0.000 0.782 58 A CB -0.830 18.207 19.000 0.062 0.000 0.816 58 A HN 0.546 nan 8.150 nan 0.000 0.477 59 H N -1.790 117.310 119.070 0.050 0.000 2.299 59 H HA -0.137 4.419 4.556 0.000 0.000 0.302 59 H C 1.678 176.974 175.328 -0.052 0.000 1.078 59 H CA 2.162 58.191 56.048 -0.032 0.000 1.323 59 H CB -0.365 29.348 29.762 -0.082 0.000 1.381 59 H HN 0.564 nan 8.280 nan 0.000 0.498 60 W N 0.286 121.409 121.300 -0.296 0.000 2.413 60 W HA -0.080 4.580 4.660 0.000 0.000 0.315 60 W C 2.754 179.173 176.519 -0.167 0.000 1.186 60 W CA 1.557 58.717 57.345 -0.308 0.000 1.326 60 W CB -0.758 28.620 29.460 -0.135 0.000 1.153 60 W HN 0.008 nan 8.180 nan 0.000 0.489 61 V N 0.774 120.789 119.914 0.168 0.000 2.250 61 V HA -0.292 3.828 4.120 0.000 0.000 0.253 61 V C 1.934 178.046 176.094 0.029 0.000 1.065 61 V CA 1.959 64.307 62.300 0.080 0.000 1.039 61 V CB -1.881 29.978 31.823 0.059 0.000 0.647 61 V HN 0.373 nan 8.190 nan 0.000 0.446 62 G N -0.871 107.930 108.800 0.003 0.000 3.266 62 G HA2 0.142 4.102 3.960 0.000 0.000 0.238 62 G HA3 0.142 4.102 3.960 0.000 0.000 0.238 62 G C 0.573 175.416 174.900 -0.095 0.000 1.076 62 G CA 0.571 45.653 45.100 -0.030 0.000 1.804 62 G HN 0.635 nan 8.290 nan 0.000 0.600 63 Q N -0.729 119.028 119.800 -0.072 0.000 1.576 63 Q HA 0.234 4.574 4.340 0.000 0.000 0.149 63 Q C 0.306 176.303 176.000 -0.004 0.000 0.767 63 Q CA 0.287 56.035 55.803 -0.092 0.000 0.736 63 Q CB -0.213 28.368 28.738 -0.262 0.000 1.231 63 Q HN 0.982 nan 8.270 nan 0.000 0.343 64 G N 0.578 109.393 108.800 0.024 0.000 2.940 64 G HA2 0.221 4.181 3.960 0.000 0.000 0.273 64 G HA3 0.221 4.181 3.960 0.000 0.000 0.273 64 G C -0.508 174.439 174.900 0.079 0.000 1.030 64 G CA 0.040 45.167 45.100 0.044 0.000 1.066 64 G HN 0.898 nan 8.290 nan 0.000 0.466 65 A N 1.633 124.491 122.820 0.063 0.000 2.547 65 A HA 0.885 5.205 4.320 0.000 0.000 0.298 65 A C 0.193 177.789 177.584 0.022 0.000 1.062 65 A CA 0.299 52.370 52.037 0.056 0.000 0.748 65 A CB 0.818 19.881 19.000 0.106 0.000 1.288 65 A HN 1.467 nan 8.150 nan 0.000 0.396 66 T N 1.495 116.048 114.554 -0.001 0.000 2.802 66 T HA 0.465 4.815 4.350 0.000 0.000 0.305 66 T C 0.223 174.908 174.700 -0.025 0.000 1.053 66 T CA 0.409 62.501 62.100 -0.014 0.000 1.058 66 T CB 0.477 69.333 68.868 -0.020 0.000 0.988 66 T HN 0.872 nan 8.240 nan 0.000 0.539 67 I N 1.680 122.232 120.570 -0.031 0.000 2.542 67 I HA 0.296 4.466 4.170 0.000 0.000 0.278 67 I C 0.241 176.324 176.117 -0.057 0.000 1.069 67 I CA -0.468 60.806 61.300 -0.044 0.000 1.100 67 I CB 0.975 38.954 38.000 -0.035 0.000 1.204 67 I HN 0.647 nan 8.210 nan 0.000 0.470 68 S N 4.456 120.116 115.700 -0.067 0.000 2.599 68 S HA -0.080 4.390 4.470 0.000 0.000 0.303 68 S C 1.107 175.649 174.600 -0.097 0.000 1.267 68 S CA 0.717 58.871 58.200 -0.077 0.000 1.055 68 S CB 0.479 63.628 63.200 -0.085 0.000 0.790 68 S HN 0.790 nan 8.310 nan 0.000 0.500 69 D N 4.846 125.192 120.400 -0.090 0.000 2.137 69 D HA -0.236 4.404 4.640 0.000 0.000 0.189 69 D C 1.884 178.098 176.300 -0.142 0.000 0.998 69 D CA 1.647 55.588 54.000 -0.099 0.000 0.839 69 D CB -0.494 40.258 40.800 -0.081 0.000 0.962 69 D HN 0.607 nan 8.370 nan 0.000 0.446 70 R N 0.617 121.011 120.500 -0.177 0.000 2.133 70 R HA -0.204 4.136 4.340 0.000 0.000 0.245 70 R C 2.359 178.468 176.300 -0.318 0.000 1.137 70 R CA 2.000 57.941 56.100 -0.266 0.000 0.947 70 R CB -1.110 28.988 30.300 -0.336 0.000 0.865 70 R HN 0.344 nan 8.270 nan 0.000 0.437 71 V N -0.259 119.486 119.914 -0.282 0.000 2.295 71 V HA -0.114 4.007 4.120 0.000 0.000 0.246 71 V C 2.023 178.006 176.094 -0.185 0.000 1.049 71 V CA 2.254 64.399 62.300 -0.257 0.000 1.024 71 V CB -0.982 30.729 31.823 -0.186 0.000 0.648 71 V HN 0.447 nan 8.190 nan 0.000 0.447 72 A N 0.706 123.442 122.820 -0.140 0.000 1.865 72 A HA 0.011 4.332 4.320 0.000 0.000 0.217 72 A C 2.484 180.005 177.584 -0.105 0.000 1.191 72 A CA 2.445 54.422 52.037 -0.100 0.000 0.623 72 A CB -1.382 17.572 19.000 -0.077 0.000 0.826 72 A HN 1.197 nan 8.150 nan 0.000 0.444 73 A N -0.948 121.801 122.820 -0.120 0.000 2.216 73 A HA 0.182 4.502 4.320 0.000 0.000 0.214 73 A C 1.936 179.435 177.584 -0.141 0.000 1.160 73 A CA 0.882 52.851 52.037 -0.113 0.000 0.725 73 A CB -0.464 18.472 19.000 -0.108 0.000 0.784 73 A HN 0.485 nan 8.150 nan 0.000 0.472 74 L N -0.933 120.175 121.223 -0.192 0.000 2.240 74 L HA -0.031 4.309 4.340 0.000 0.000 0.211 74 L C 2.118 178.907 176.870 -0.135 0.000 1.106 74 L CA 0.883 55.588 54.840 -0.224 0.000 0.793 74 L CB -0.269 41.576 42.059 -0.357 0.000 0.927 74 L HN 0.439 nan 8.230 nan 0.000 0.446 75 I N -1.083 119.423 120.570 -0.108 0.000 2.400 75 I HA -0.174 3.996 4.170 0.000 0.000 0.248 75 I C 2.421 178.506 176.117 -0.053 0.000 1.109 75 I CA 0.414 61.673 61.300 -0.069 0.000 1.425 75 I CB -0.283 37.684 38.000 -0.055 0.000 1.094 75 I HN 0.059 nan 8.210 nan 0.000 0.425 76 K N 1.351 121.716 120.400 -0.057 0.000 2.173 76 K HA -0.217 4.103 4.320 0.000 0.000 0.207 76 K C 1.607 178.183 176.600 -0.039 0.000 1.046 76 K CA 1.699 57.959 56.287 -0.045 0.000 0.929 76 K CB -0.208 32.263 32.500 -0.049 0.000 0.720 76 K HN 0.490 nan 8.250 nan 0.000 0.453 77 E N -0.138 120.034 120.200 -0.047 0.000 2.472 77 E HA 0.010 4.360 4.350 0.000 0.000 0.196 77 E C 0.620 177.204 176.600 -0.026 0.000 1.033 77 E CA -0.141 56.240 56.400 -0.033 0.000 0.886 77 E CB 0.531 30.211 29.700 -0.033 0.000 0.944 77 E HN -0.090 nan 8.360 nan 0.000 0.492 78 V N 2.553 122.447 119.914 -0.033 0.000 3.458 78 V HA -0.084 4.036 4.120 0.000 0.000 0.318 78 V C 0.759 176.842 176.094 -0.018 0.000 1.182 78 V CA 0.514 62.798 62.300 -0.027 0.000 1.303 78 V CB -1.599 30.204 31.823 -0.033 0.000 1.073 78 V HN 0.395 nan 8.190 nan 0.000 0.418 79 N N 0.052 118.743 118.700 -0.015 0.000 2.932 79 N HA -0.251 4.489 4.740 0.000 0.000 0.227 79 N C 0.657 176.160 175.510 -0.011 0.000 0.854 79 N CA 1.767 54.810 53.050 -0.011 0.000 1.064 79 N CB -0.586 37.897 38.487 -0.007 0.000 1.029 79 N HN 0.671 nan 8.380 nan 0.000 0.619 80 K N 0.000 120.392 120.400 -0.014 0.000 2.780 80 K HA 0.000 4.320 4.320 0.000 0.000 0.191 80 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 80 K CB 0.000 32.491 32.500 -0.014 0.000 1.064 80 K HN 0.000 nan 8.250 nan 0.000 0.543