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 2z4n_1_R DATA FIRST_RESID 1 DATA SEQUENCE MYAVFQSGGK QHRVSEGQTV RLEKLDIATG ETVEFAEVLM IANGEEVKIG DATA SEQUENCE VPFVDGGVIK AEVVAHGRGE KVKIVKFRRR KHYRKQQGHR QWFTDVKITG DATA SEQUENCE ISA 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 0.000 176.514 176.300 0.356 0.000 1.140 1 M CA 0.000 55.421 55.300 0.202 0.000 0.988 1 M CB 0.000 32.668 32.600 0.113 0.000 1.302 2 Y N 0.028 120.349 120.300 0.036 0.000 2.549 2 Y HA 0.911 5.461 4.550 -0.000 0.000 0.339 2 Y C 0.221 176.156 175.900 0.059 0.000 1.053 2 Y CA -0.690 57.441 58.100 0.051 0.000 1.105 2 Y CB 2.144 40.633 38.460 0.049 0.000 1.258 2 Y HN 0.824 nan 8.280 nan 0.000 0.478 3 A N 0.512 123.420 122.820 0.147 0.000 2.557 3 A HA 0.909 5.229 4.320 -0.000 0.000 0.292 3 A C -1.878 175.823 177.584 0.196 0.000 1.139 3 A CA -0.442 51.682 52.037 0.145 0.000 0.665 3 A CB 1.216 20.262 19.000 0.077 0.000 1.285 3 A HN 1.000 nan 8.150 nan 0.000 0.433 4 V N -2.114 117.971 119.914 0.285 0.000 2.903 4 V HA 0.803 4.923 4.120 -0.000 0.000 0.289 4 V C -1.076 175.286 176.094 0.447 0.000 1.355 4 V CA -0.627 61.862 62.300 0.316 0.000 0.953 4 V CB 0.563 32.499 31.823 0.188 0.000 1.102 4 V HN 2.315 nan 8.190 nan 0.000 0.435 5 F N 0.597 120.513 119.950 -0.056 0.000 2.746 5 F HA 0.754 5.281 4.527 -0.000 0.000 0.311 5 F C -1.011 174.665 175.800 -0.208 0.000 1.135 5 F CA -1.252 56.658 58.000 -0.149 0.000 0.954 5 F CB 1.734 40.591 39.000 -0.237 0.000 1.276 5 F HN 0.673 nan 8.300 nan 0.000 0.440 6 Q N 2.445 122.092 119.800 -0.256 0.000 2.348 6 Q HA 0.415 4.755 4.340 -0.000 0.000 0.251 6 Q C 0.465 176.207 176.000 -0.429 0.000 1.113 6 Q CA 0.618 56.234 55.803 -0.312 0.000 0.902 6 Q CB 0.933 29.586 28.738 -0.141 0.000 1.333 6 Q HN 0.861 nan 8.270 nan 0.000 0.457 7 S N 2.428 117.791 115.700 -0.562 0.000 2.359 7 S HA 0.124 4.594 4.470 -0.000 0.000 0.186 7 S C 1.376 175.891 174.600 -0.142 0.000 1.163 7 S CA 0.395 58.358 58.200 -0.394 0.000 1.479 7 S CB -1.049 62.033 63.200 -0.197 0.000 0.880 7 S HN 0.612 nan 8.310 nan 0.000 0.395 8 G N 0.294 109.044 108.800 -0.083 0.000 2.610 8 G HA2 0.424 4.384 3.960 -0.000 0.000 0.215 8 G HA3 0.424 4.384 3.960 -0.000 0.000 0.215 8 G C 1.000 175.869 174.900 -0.051 0.000 1.243 8 G CA 0.427 45.513 45.100 -0.024 0.000 0.847 8 G HN 0.961 nan 8.290 nan 0.000 0.560 9 G N -0.742 108.013 108.800 -0.076 0.000 4.165 9 G HA2 0.514 4.474 3.960 -0.000 0.000 0.287 9 G HA3 0.514 4.474 3.960 -0.000 0.000 0.287 9 G C -0.182 174.645 174.900 -0.121 0.000 1.019 9 G CA -0.235 44.821 45.100 -0.074 0.000 0.806 9 G HN 0.406 nan 8.290 nan 0.000 0.447 10 K N -0.062 120.213 120.400 -0.209 0.000 2.480 10 K HA 0.618 4.938 4.320 -0.000 0.000 0.258 10 K C -0.258 176.051 176.600 -0.485 0.000 0.990 10 K CA -0.681 55.422 56.287 -0.305 0.000 0.857 10 K CB 1.486 33.782 32.500 -0.339 0.000 1.384 10 K HN 0.093 nan 8.250 nan 0.000 0.446 11 Q N 0.228 119.741 119.800 -0.478 0.000 2.162 11 Q HA 0.497 4.837 4.340 -0.000 0.000 0.197 11 Q C -0.872 174.656 176.000 -0.786 0.000 1.013 11 Q CA -0.683 54.812 55.803 -0.513 0.000 1.040 11 Q CB 0.914 29.511 28.738 -0.235 0.000 1.114 11 Q HN 0.495 nan 8.270 nan 0.000 0.547 12 H N -0.622 118.220 119.070 -0.380 0.000 3.099 12 H HA 0.208 4.764 4.556 -0.000 0.000 0.342 12 H C -1.274 174.052 175.328 -0.004 0.000 1.054 12 H CA -0.573 55.330 56.048 -0.241 0.000 1.328 12 H CB 1.396 30.921 29.762 -0.395 0.000 1.876 12 H HN 0.283 nan 8.280 nan 0.000 0.495 13 R N 3.985 124.549 120.500 0.107 0.000 3.657 13 R HA 0.251 4.591 4.340 -0.000 0.000 0.220 13 R C -0.848 175.441 176.300 -0.017 0.000 1.548 13 R CA -0.202 55.900 56.100 0.003 0.000 1.465 13 R CB -0.074 30.155 30.300 -0.119 0.000 1.330 13 R HN 0.336 nan 8.270 nan 0.000 0.707 14 V N 1.773 121.755 119.914 0.114 0.000 2.997 14 V HA 0.483 4.603 4.120 -0.000 0.000 0.311 14 V C -0.117 175.983 176.094 0.010 0.000 1.066 14 V CA -0.095 62.249 62.300 0.074 0.000 1.039 14 V CB 1.987 33.916 31.823 0.178 0.000 1.081 14 V HN 0.811 nan 8.190 nan 0.000 0.467 15 S N 2.881 118.586 115.700 0.009 0.000 2.740 15 S HA 0.549 5.019 4.470 -0.000 0.000 0.300 15 S C -0.658 173.958 174.600 0.027 0.000 1.147 15 S CA -0.822 57.394 58.200 0.027 0.000 0.871 15 S CB 1.599 64.820 63.200 0.034 0.000 1.173 15 S HN 0.703 nan 8.310 nan 0.000 0.510 16 E N 0.771 120.992 120.200 0.035 0.000 2.238 16 E HA 0.407 4.757 4.350 -0.000 0.000 0.264 16 E C 0.967 177.581 176.600 0.023 0.000 1.136 16 E CA 1.341 57.756 56.400 0.025 0.000 0.929 16 E CB 0.367 30.083 29.700 0.027 0.000 1.010 16 E HN 1.007 nan 8.360 nan 0.000 0.440 17 G N 4.065 112.876 108.800 0.019 0.000 2.698 17 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.200 17 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.200 17 G C -0.204 174.708 174.900 0.019 0.000 2.083 17 G CA -0.178 44.933 45.100 0.018 0.000 1.629 17 G HN 0.595 nan 8.290 nan 0.000 0.565 18 Q N 1.814 121.625 119.800 0.018 0.000 2.687 18 Q HA 0.325 4.665 4.340 -0.000 0.000 0.341 18 Q C 0.075 176.086 176.000 0.019 0.000 1.074 18 Q CA 1.053 56.865 55.803 0.015 0.000 1.115 18 Q CB -0.024 28.719 28.738 0.008 0.000 0.996 18 Q HN 0.611 nan 8.270 nan 0.000 0.397 19 T N 2.939 117.506 114.554 0.021 0.000 2.780 19 T HA 0.453 4.803 4.350 -0.000 0.000 0.294 19 T C -0.164 174.547 174.700 0.017 0.000 0.949 19 T CA -0.658 61.460 62.100 0.031 0.000 1.074 19 T CB 0.533 69.425 68.868 0.040 0.000 0.910 19 T HN 0.471 nan 8.240 nan 0.000 0.501 20 V N 5.543 125.462 119.914 0.009 0.000 3.096 20 V HA 0.726 4.846 4.120 -0.000 0.000 0.319 20 V C 0.176 176.260 176.094 -0.017 0.000 1.103 20 V CA -1.279 60.984 62.300 -0.062 0.000 1.016 20 V CB 1.875 33.575 31.823 -0.205 0.000 1.090 20 V HN 1.009 nan 8.190 nan 0.000 0.449 21 R N 1.345 121.816 120.500 -0.049 0.000 2.686 21 R HA 0.896 5.236 4.340 -0.000 0.000 0.286 21 R C -1.671 174.664 176.300 0.058 0.000 0.969 21 R CA -0.768 55.383 56.100 0.086 0.000 0.898 21 R CB 1.545 31.960 30.300 0.193 0.000 1.183 21 R HN 0.608 nan 8.270 nan 0.000 0.456 22 L N -0.098 121.212 121.223 0.145 0.000 2.277 22 L HA 0.519 4.859 4.340 -0.000 0.000 0.254 22 L C -0.226 176.744 176.870 0.166 0.000 1.044 22 L CA -1.631 53.303 54.840 0.156 0.000 0.842 22 L CB 1.460 43.596 42.059 0.129 0.000 1.422 22 L HN 0.493 nan 8.230 nan 0.000 0.422 23 E N 1.638 121.915 120.200 0.128 0.000 2.415 23 E HA -0.027 4.323 4.350 -0.000 0.000 0.260 23 E C -0.324 176.322 176.600 0.077 0.000 1.016 23 E CA 0.094 56.564 56.400 0.117 0.000 0.924 23 E CB 0.631 30.378 29.700 0.078 0.000 0.961 23 E HN 0.390 nan 8.360 nan 0.000 0.459 24 K N 3.897 124.337 120.400 0.067 0.000 2.320 24 K HA -0.203 4.117 4.320 -0.000 0.000 0.239 24 K C -0.556 175.978 176.600 -0.111 0.000 1.260 24 K CA 0.171 56.412 56.287 -0.077 0.000 1.242 24 K CB -0.010 32.408 32.500 -0.136 0.000 0.718 24 K HN 0.285 nan 8.250 nan 0.000 0.537 25 L N 4.224 125.384 121.223 -0.104 0.000 2.292 25 L HA 0.112 4.452 4.340 -0.000 0.000 0.284 25 L C 0.554 177.356 176.870 -0.113 0.000 1.065 25 L CA 0.218 55.038 54.840 -0.034 0.000 0.806 25 L CB 1.321 43.432 42.059 0.088 0.000 1.175 25 L HN 0.642 nan 8.230 nan 0.000 0.431 26 D N 4.602 124.955 120.400 -0.078 0.000 2.541 26 D HA 0.169 4.809 4.640 -0.000 0.000 0.231 26 D C -0.277 176.015 176.300 -0.013 0.000 1.163 26 D CA 0.211 54.163 54.000 -0.080 0.000 1.077 26 D CB 0.100 40.857 40.800 -0.071 0.000 1.110 26 D HN 0.139 nan 8.370 nan 0.000 0.499 27 I N 0.860 121.458 120.570 0.048 0.000 2.994 27 I HA 0.319 4.489 4.170 -0.000 0.000 0.306 27 I C 0.589 176.802 176.117 0.159 0.000 1.195 27 I CA -1.168 60.182 61.300 0.082 0.000 1.001 27 I CB 1.304 39.345 38.000 0.068 0.000 1.244 27 I HN 0.066 nan 8.210 nan 0.000 0.437 28 A N 2.557 125.410 122.820 0.056 0.000 2.455 28 A HA 0.241 4.561 4.320 -0.000 0.000 0.244 28 A C 1.193 178.719 177.584 -0.096 0.000 1.099 28 A CA 0.479 52.515 52.037 -0.001 0.000 0.786 28 A CB -0.192 18.794 19.000 -0.024 0.000 1.051 28 A HN 0.835 nan 8.150 nan 0.000 0.508 29 T N 0.125 114.565 114.554 -0.190 0.000 2.962 29 T HA 0.155 4.505 4.350 -0.000 0.000 0.270 29 T C 0.965 175.569 174.700 -0.159 0.000 1.088 29 T CA 1.500 63.423 62.100 -0.294 0.000 1.127 29 T CB -0.082 68.646 68.868 -0.232 0.000 0.883 29 T HN 1.113 nan 8.240 nan 0.000 0.493 30 G N 1.152 109.896 108.800 -0.094 0.000 3.881 30 G HA2 0.489 4.449 3.960 -0.000 0.000 0.319 30 G HA3 0.489 4.449 3.960 -0.000 0.000 0.319 30 G C -0.998 173.876 174.900 -0.042 0.000 1.472 30 G CA -0.293 44.772 45.100 -0.059 0.000 0.851 30 G HN 0.030 nan 8.290 nan 0.000 0.495 31 E N 0.818 120.997 120.200 -0.035 0.000 2.356 31 E HA 0.457 4.807 4.350 -0.000 0.000 0.275 31 E C -0.895 175.683 176.600 -0.037 0.000 0.904 31 E CA -0.450 55.930 56.400 -0.034 0.000 0.757 31 E CB 2.150 31.832 29.700 -0.030 0.000 1.232 31 E HN 0.111 nan 8.360 nan 0.000 0.442 32 T N 2.214 116.738 114.554 -0.051 0.000 2.728 32 T HA 0.327 4.677 4.350 -0.000 0.000 0.296 32 T C 0.221 174.851 174.700 -0.117 0.000 0.940 32 T CA -0.527 61.532 62.100 -0.068 0.000 1.013 32 T CB 0.381 69.212 68.868 -0.061 0.000 0.912 32 T HN 0.293 nan 8.240 nan 0.000 0.484 33 V N 1.701 121.516 119.914 -0.166 0.000 2.509 33 V HA 0.563 4.683 4.120 -0.000 0.000 0.284 33 V C -0.066 175.751 176.094 -0.461 0.000 1.047 33 V CA -0.903 61.194 62.300 -0.339 0.000 0.952 33 V CB 1.103 32.662 31.823 -0.440 0.000 0.988 33 V HN 0.800 nan 8.190 nan 0.000 0.469 34 E N 3.643 123.547 120.200 -0.494 0.000 2.129 34 E HA 0.480 4.830 4.350 -0.000 0.000 0.268 34 E C -1.690 174.638 176.600 -0.453 0.000 0.900 34 E CA -0.338 55.835 56.400 -0.377 0.000 0.755 34 E CB 1.700 31.282 29.700 -0.196 0.000 1.117 34 E HN 0.686 nan 8.360 nan 0.000 0.410 35 F N 1.604 121.492 119.950 -0.104 0.000 2.293 35 F HA 0.315 4.842 4.527 -0.000 0.000 0.370 35 F C 0.721 176.448 175.800 -0.121 0.000 1.090 35 F CA -0.706 57.228 58.000 -0.109 0.000 1.133 35 F CB 1.352 40.234 39.000 -0.197 0.000 1.360 35 F HN 0.547 nan 8.300 nan 0.000 0.489 36 A N 1.925 124.785 122.820 0.067 0.000 2.577 36 A HA 0.350 4.670 4.320 -0.000 0.000 0.280 36 A C 0.836 178.418 177.584 -0.004 0.000 1.331 36 A CA -0.130 51.921 52.037 0.024 0.000 0.935 36 A CB -0.468 18.538 19.000 0.009 0.000 1.082 36 A HN 0.584 nan 8.150 nan 0.000 0.525 37 E N -0.624 119.544 120.200 -0.054 0.000 2.499 37 E HA 0.181 4.531 4.350 -0.000 0.000 0.199 37 E C 0.210 176.713 176.600 -0.162 0.000 1.016 37 E CA -0.225 55.965 56.400 -0.349 0.000 0.933 37 E CB 0.402 29.730 29.700 -0.620 0.000 1.050 37 E HN 0.236 nan 8.360 nan 0.000 0.462 38 V N 1.959 121.907 119.914 0.056 0.000 2.788 38 V HA -0.041 4.079 4.120 -0.000 0.000 0.307 38 V C 0.506 176.756 176.094 0.259 0.000 1.069 38 V CA 0.497 62.889 62.300 0.153 0.000 1.173 38 V CB 0.389 32.270 31.823 0.098 0.000 0.925 38 V HN 0.455 nan 8.190 nan 0.000 0.492 39 L N 4.602 125.989 121.223 0.273 0.000 3.110 39 L HA 0.665 5.005 4.340 -0.000 0.000 0.266 39 L C -0.033 176.936 176.870 0.165 0.000 1.257 39 L CA 0.001 54.994 54.840 0.256 0.000 1.038 39 L CB -0.002 42.227 42.059 0.283 0.000 1.395 39 L HN 0.644 nan 8.230 nan 0.000 0.566 40 M N 1.530 121.224 119.600 0.156 0.000 2.689 40 M HA 0.374 4.854 4.480 -0.000 0.000 0.274 40 M C -2.404 173.988 176.300 0.152 0.000 0.962 40 M CA -0.269 55.114 55.300 0.139 0.000 0.838 40 M CB 2.262 34.951 32.600 0.149 0.000 1.784 40 M HN -0.003 nan 8.290 nan 0.000 0.568 41 I N 1.425 122.072 120.570 0.128 0.000 2.865 41 I HA 0.595 4.765 4.170 -0.000 0.000 0.302 41 I C 0.568 176.739 176.117 0.090 0.000 1.140 41 I CA -0.377 61.001 61.300 0.130 0.000 1.021 41 I CB 1.359 39.410 38.000 0.085 0.000 1.233 41 I HN 0.925 nan 8.210 nan 0.000 0.427 42 A N 5.154 128.029 122.820 0.092 0.000 1.909 42 A HA 0.084 4.404 4.320 -0.000 0.000 0.215 42 A C 0.958 178.504 177.584 -0.063 0.000 1.392 42 A CA 1.416 53.398 52.037 -0.093 0.000 0.599 42 A CB -0.692 18.224 19.000 -0.140 0.000 1.029 42 A HN 1.051 nan 8.150 nan 0.000 0.480 43 N N -1.487 117.199 118.700 -0.024 0.000 2.715 43 N HA -0.246 4.494 4.740 -0.000 0.000 0.166 43 N C 1.077 176.565 175.510 -0.036 0.000 0.833 43 N CA 1.527 54.567 53.050 -0.016 0.000 0.899 43 N CB -1.438 37.050 38.487 0.002 0.000 0.775 43 N HN 0.959 nan 8.380 nan 0.000 0.716 44 G N -0.354 108.433 108.800 -0.022 0.000 2.491 44 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 44 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 44 G C 0.530 175.410 174.900 -0.033 0.000 1.180 44 G CA 1.547 46.632 45.100 -0.025 0.000 0.774 44 G HN 0.818 nan 8.290 nan 0.000 0.562 45 E N 1.254 121.438 120.200 -0.027 0.000 2.182 45 E HA 0.207 4.557 4.350 -0.000 0.000 0.258 45 E C -0.472 176.111 176.600 -0.028 0.000 0.879 45 E CA -0.497 55.887 56.400 -0.027 0.000 0.754 45 E CB 1.015 30.707 29.700 -0.014 0.000 1.162 45 E HN 0.615 nan 8.360 nan 0.000 0.419 46 E N 2.024 122.196 120.200 -0.047 0.000 2.734 46 E HA -0.005 4.345 4.350 -0.000 0.000 0.235 46 E C -0.081 176.518 176.600 -0.002 0.000 1.107 46 E CA -0.063 56.312 56.400 -0.041 0.000 0.951 46 E CB -0.069 29.595 29.700 -0.061 0.000 0.955 46 E HN 0.024 nan 8.360 nan 0.000 0.515 47 V N 5.220 125.144 119.914 0.016 0.000 2.180 47 V HA -0.063 4.057 4.120 -0.000 0.000 0.238 47 V C 0.626 176.746 176.094 0.044 0.000 1.337 47 V CA 0.008 62.325 62.300 0.029 0.000 1.338 47 V CB -1.449 30.396 31.823 0.037 0.000 1.431 47 V HN 0.591 nan 8.190 nan 0.000 0.498 48 K N 3.732 124.153 120.400 0.035 0.000 2.379 48 K HA 0.450 4.770 4.320 -0.000 0.000 0.284 48 K C -0.194 176.427 176.600 0.034 0.000 1.044 48 K CA -0.549 55.763 56.287 0.041 0.000 0.974 48 K CB 0.732 33.250 32.500 0.029 0.000 0.962 48 K HN 0.540 nan 8.250 nan 0.000 0.474 49 I N 0.715 121.310 120.570 0.041 0.000 2.421 49 I HA 0.218 4.388 4.170 -0.000 0.000 0.291 49 I C 1.104 177.218 176.117 -0.005 0.000 1.089 49 I CA -0.065 61.250 61.300 0.025 0.000 1.354 49 I CB 1.084 39.108 38.000 0.040 0.000 1.413 49 I HN 0.796 nan 8.210 nan 0.000 0.513 50 G N 5.618 114.412 108.800 -0.010 0.000 2.422 50 G HA2 0.065 4.025 3.960 -0.000 0.000 0.218 50 G HA3 0.065 4.025 3.960 -0.000 0.000 0.218 50 G C 0.670 175.543 174.900 -0.046 0.000 1.140 50 G CA 0.932 46.020 45.100 -0.021 0.000 0.775 50 G HN 0.796 nan 8.290 nan 0.000 0.545 51 V N -3.568 116.310 119.914 -0.060 0.000 2.815 51 V HA 0.658 4.778 4.120 -0.000 0.000 0.314 51 V C -2.767 173.209 176.094 -0.197 0.000 1.064 51 V CA -3.302 58.934 62.300 -0.107 0.000 0.952 51 V CB 1.835 33.611 31.823 -0.078 0.000 1.020 51 V HN -0.119 nan 8.190 nan 0.000 0.439 52 P HA -0.004 nan 4.420 nan 0.000 0.255 52 P C -0.479 176.290 177.300 -0.886 0.000 1.141 52 P CA 0.893 63.473 63.100 -0.866 0.000 0.767 52 P CB -0.564 30.518 31.700 -1.030 0.000 0.726 53 F N -0.624 119.350 119.950 0.040 0.000 1.910 53 F HA -0.259 4.268 4.527 -0.000 0.000 0.252 53 F C 0.409 176.235 175.800 0.044 0.000 0.130 53 F CA -0.151 57.879 58.000 0.051 0.000 0.735 53 F CB -1.511 37.525 39.000 0.060 0.000 3.269 53 F HN 0.251 nan 8.300 nan 0.000 0.427 54 V N 1.299 121.375 119.914 0.270 0.000 2.769 54 V HA 0.459 4.579 4.120 -0.000 0.000 0.312 54 V C 0.272 176.451 176.094 0.143 0.000 1.061 54 V CA 0.003 62.394 62.300 0.150 0.000 0.931 54 V CB 1.628 33.518 31.823 0.112 0.000 1.010 54 V HN 0.835 nan 8.190 nan 0.000 0.433 55 D N 4.096 124.556 120.400 0.100 0.000 2.212 55 D HA -0.072 4.568 4.640 -0.000 0.000 0.197 55 D C 1.397 177.740 176.300 0.071 0.000 1.004 55 D CA 1.745 55.795 54.000 0.083 0.000 0.864 55 D CB -0.998 39.835 40.800 0.056 0.000 1.027 55 D HN 0.754 nan 8.370 nan 0.000 0.455 56 G N -0.723 108.110 108.800 0.054 0.000 2.597 56 G HA2 0.306 4.266 3.960 -0.000 0.000 0.194 56 G HA3 0.306 4.266 3.960 -0.000 0.000 0.194 56 G C 0.758 175.685 174.900 0.046 0.000 1.625 56 G CA 0.264 45.389 45.100 0.042 0.000 1.050 56 G HN 1.068 nan 8.290 nan 0.000 0.531 57 G N -2.261 106.560 108.800 0.034 0.000 2.349 57 G HA2 0.166 4.126 3.960 -0.000 0.000 0.223 57 G HA3 0.166 4.126 3.960 -0.000 0.000 0.223 57 G C -0.220 174.693 174.900 0.022 0.000 0.736 57 G CA 0.240 45.359 45.100 0.032 0.000 1.073 57 G HN 1.643 nan 8.290 nan 0.000 0.308 58 V N 6.070 125.985 119.914 0.002 0.000 2.260 58 V HA 0.478 4.598 4.120 -0.000 0.000 0.263 58 V C 0.854 176.927 176.094 -0.035 0.000 1.036 58 V CA -1.200 61.093 62.300 -0.012 0.000 0.874 58 V CB 0.011 31.822 31.823 -0.020 0.000 1.116 58 V HN 0.609 nan 8.190 nan 0.000 0.454 59 I N 5.405 125.946 120.570 -0.047 0.000 2.828 59 I HA 0.059 4.229 4.170 -0.000 0.000 0.292 59 I C 0.698 176.766 176.117 -0.081 0.000 1.206 59 I CA 0.843 62.092 61.300 -0.085 0.000 1.420 59 I CB -0.014 37.867 38.000 -0.198 0.000 1.368 59 I HN 0.425 nan 8.210 nan 0.000 0.556 60 K N 5.447 125.803 120.400 -0.074 0.000 2.118 60 K HA 0.888 5.208 4.320 -0.000 0.000 0.254 60 K C -0.562 176.007 176.600 -0.052 0.000 0.961 60 K CA -0.790 55.444 56.287 -0.088 0.000 0.876 60 K CB 2.135 34.591 32.500 -0.073 0.000 1.077 60 K HN 0.749 nan 8.250 nan 0.000 0.440 61 A N 1.408 124.196 122.820 -0.053 0.000 2.606 61 A HA 0.450 4.770 4.320 -0.000 0.000 0.293 61 A C -1.737 175.843 177.584 -0.006 0.000 1.082 61 A CA -0.625 51.415 52.037 0.005 0.000 0.685 61 A CB 1.735 20.793 19.000 0.096 0.000 1.284 61 A HN 0.649 nan 8.150 nan 0.000 0.408 62 E N 0.365 120.575 120.200 0.016 0.000 2.171 62 E HA 0.504 4.854 4.350 -0.000 0.000 0.271 62 E C -0.507 176.112 176.600 0.032 0.000 0.916 62 E CA -0.520 55.885 56.400 0.008 0.000 0.774 62 E CB 1.560 31.260 29.700 0.000 0.000 1.128 62 E HN 1.180 nan 8.360 nan 0.000 0.403 63 V N 3.043 122.973 119.914 0.026 0.000 2.390 63 V HA 0.187 4.307 4.120 -0.000 0.000 0.260 63 V C 0.230 176.326 176.094 0.003 0.000 1.043 63 V CA -0.613 61.715 62.300 0.045 0.000 1.047 63 V CB 0.363 32.217 31.823 0.052 0.000 1.066 63 V HN 0.481 nan 8.190 nan 0.000 0.481 64 V N 4.771 124.703 119.914 0.029 0.000 2.346 64 V HA 0.648 4.768 4.120 -0.000 0.000 0.320 64 V C 1.066 177.153 176.094 -0.011 0.000 1.663 64 V CA 0.377 62.684 62.300 0.011 0.000 1.667 64 V CB -1.728 30.120 31.823 0.041 0.000 1.465 64 V HN 1.904 nan 8.190 nan 0.000 0.524 65 A N 0.921 123.684 122.820 -0.095 0.000 2.454 65 A HA -0.083 4.237 4.320 -0.000 0.000 0.685 65 A C 0.058 177.562 177.584 -0.132 0.000 0.152 65 A CA 0.035 51.966 52.037 -0.177 0.000 0.038 65 A CB -0.768 18.178 19.000 -0.089 0.000 3.970 65 A HN 0.703 nan 8.150 nan 0.000 0.548 66 H N 0.245 119.228 119.070 -0.145 0.000 3.047 66 H HA 0.877 5.433 4.556 -0.000 0.000 0.253 66 H C 0.956 175.998 175.328 -0.475 0.000 1.587 66 H CA -0.129 55.757 56.048 -0.270 0.000 1.652 66 H CB 0.618 30.326 29.762 -0.090 0.000 1.618 66 H HN 2.168 nan 8.280 nan 0.000 0.956 67 G N -0.723 107.861 108.800 -0.359 0.000 2.321 67 G HA2 0.250 4.210 3.960 -0.000 0.000 0.298 67 G HA3 0.250 4.210 3.960 -0.000 0.000 0.298 67 G C -1.496 173.283 174.900 -0.203 0.000 1.385 67 G CA -0.982 43.886 45.100 -0.387 0.000 0.856 67 G HN 0.330 nan 8.290 nan 0.000 0.584 68 R N 0.047 120.528 120.500 -0.030 0.000 2.387 68 R HA 0.577 4.917 4.340 -0.000 0.000 0.314 68 R C 0.806 177.159 176.300 0.088 0.000 0.958 68 R CA -0.091 55.898 56.100 -0.184 0.000 0.846 68 R CB 1.637 31.618 30.300 -0.531 0.000 1.147 68 R HN 0.863 nan 8.270 nan 0.000 0.447 69 G N 1.981 110.816 108.800 0.059 0.000 2.684 69 G HA2 0.069 4.029 3.960 -0.000 0.000 0.255 69 G HA3 0.069 4.029 3.960 -0.000 0.000 0.255 69 G C 0.030 174.853 174.900 -0.127 0.000 1.219 69 G CA -0.427 44.617 45.100 -0.093 0.000 0.901 69 G HN 0.531 nan 8.290 nan 0.000 0.548 70 E N -0.460 119.665 120.200 -0.125 0.000 2.570 70 E HA 0.167 4.517 4.350 -0.000 0.000 0.263 70 E C 0.312 176.854 176.600 -0.097 0.000 1.390 70 E CA -0.217 56.125 56.400 -0.097 0.000 1.115 70 E CB 0.193 29.845 29.700 -0.080 0.000 0.970 70 E HN 0.536 nan 8.360 nan 0.000 0.545 71 K N -0.618 119.740 120.400 -0.069 0.000 2.098 71 K HA 0.523 4.843 4.320 -0.000 0.000 0.258 71 K C -1.233 175.355 176.600 -0.019 0.000 0.973 71 K CA -0.747 55.507 56.287 -0.054 0.000 0.898 71 K CB 1.232 33.705 32.500 -0.044 0.000 1.057 71 K HN 0.490 nan 8.250 nan 0.000 0.447 72 V N 0.860 120.782 119.914 0.014 0.000 2.532 72 V HA 0.451 4.571 4.120 -0.000 0.000 0.294 72 V C -0.876 175.244 176.094 0.043 0.000 1.036 72 V CA -1.109 61.214 62.300 0.039 0.000 0.876 72 V CB 1.217 33.090 31.823 0.084 0.000 1.012 72 V HN 0.693 nan 8.190 nan 0.000 0.432 73 K N 4.572 124.984 120.400 0.020 0.000 2.270 73 K HA 0.600 4.920 4.320 -0.000 0.000 0.276 73 K C -0.770 175.839 176.600 0.015 0.000 1.023 73 K CA -0.166 56.129 56.287 0.014 0.000 0.955 73 K CB 2.082 34.582 32.500 0.000 0.000 0.975 73 K HN 0.723 nan 8.250 nan 0.000 0.471 74 I N 3.363 123.941 120.570 0.014 0.000 2.464 74 I HA 0.110 4.280 4.170 -0.000 0.000 0.277 74 I C -0.476 175.641 176.117 0.001 0.000 1.040 74 I CA -0.883 60.422 61.300 0.009 0.000 1.153 74 I CB 1.536 39.543 38.000 0.011 0.000 1.274 74 I HN 0.152 nan 8.210 nan 0.000 0.469 75 V N 6.044 125.958 119.914 0.000 0.000 2.644 75 V HA 0.443 4.563 4.120 -0.000 0.000 0.295 75 V C 0.242 176.336 176.094 0.001 0.000 1.053 75 V CA -0.732 61.566 62.300 -0.003 0.000 0.987 75 V CB 1.550 33.375 31.823 0.003 0.000 1.006 75 V HN 0.512 nan 8.190 nan 0.000 0.472 76 K N 3.959 124.334 120.400 -0.042 0.000 2.646 76 K HA 0.374 4.694 4.320 -0.000 0.000 0.210 76 K C -1.425 175.081 176.600 -0.157 0.000 1.020 76 K CA -0.088 56.145 56.287 -0.090 0.000 1.040 76 K CB 1.634 34.016 32.500 -0.197 0.000 1.253 76 K HN 0.640 nan 8.250 nan 0.000 0.532 77 F N 1.824 121.696 119.950 -0.129 0.000 2.411 77 F HA 0.337 4.864 4.527 -0.000 0.000 0.352 77 F C 0.522 176.323 175.800 0.001 0.000 1.123 77 F CA -0.822 57.119 58.000 -0.097 0.000 1.044 77 F CB 0.934 39.901 39.000 -0.056 0.000 1.135 77 F HN 0.246 nan 8.300 nan 0.000 0.461 78 R N 6.265 126.512 120.500 -0.421 0.000 2.790 78 R HA 0.300 4.640 4.340 -0.000 0.000 0.274 78 R C -0.279 175.808 176.300 -0.356 0.000 1.334 78 R CA -0.871 55.132 56.100 -0.162 0.000 1.543 78 R CB 0.011 30.384 30.300 0.121 0.000 1.154 78 R HN 0.762 nan 8.270 nan 0.000 0.601 79 R N 1.344 121.686 120.500 -0.263 0.000 2.655 79 R HA -0.154 4.186 4.340 -0.000 0.000 0.266 79 R C 0.348 176.625 176.300 -0.038 0.000 0.981 79 R CA 0.688 56.761 56.100 -0.045 0.000 1.098 79 R CB 0.081 30.550 30.300 0.283 0.000 0.928 79 R HN 0.721 nan 8.270 nan 0.000 0.425 80 R N -1.362 119.144 120.500 0.009 0.000 3.961 80 R HA -0.230 4.110 4.340 -0.000 0.000 0.457 80 R C -0.392 175.895 176.300 -0.021 0.000 0.854 80 R CA 2.163 58.268 56.100 0.009 0.000 1.601 80 R CB -0.526 29.785 30.300 0.019 0.000 2.259 80 R HN 0.744 nan 8.270 nan 0.000 0.486 81 K N -1.419 118.949 120.400 -0.052 0.000 2.583 81 K HA 0.234 4.554 4.320 -0.000 0.000 0.263 81 K C 0.587 177.206 176.600 0.030 0.000 1.038 81 K CA -0.360 55.916 56.287 -0.018 0.000 1.031 81 K CB 0.070 32.568 32.500 -0.004 0.000 1.399 81 K HN 0.075 nan 8.250 nan 0.000 0.531 82 H N -0.933 118.108 119.070 -0.047 0.000 2.705 82 H HA 0.171 4.727 4.556 -0.000 0.000 0.269 82 H C -0.768 174.554 175.328 -0.010 0.000 0.998 82 H CA -0.400 55.627 56.048 -0.035 0.000 1.193 82 H CB -0.102 29.658 29.762 -0.003 0.000 1.485 82 H HN 0.387 nan 8.280 nan 0.000 0.521 83 Y N 2.028 122.273 120.300 -0.092 0.000 2.569 83 Y HA 0.255 4.805 4.550 -0.000 0.000 0.332 83 Y C 0.101 175.874 175.900 -0.212 0.000 1.120 83 Y CA -0.086 57.930 58.100 -0.139 0.000 1.416 83 Y CB 0.198 38.590 38.460 -0.113 0.000 1.210 83 Y HN -0.010 nan 8.280 nan 0.000 0.528 84 R N 6.645 126.823 120.500 -0.537 0.000 2.523 84 R HA 0.320 4.660 4.340 -0.000 0.000 0.278 84 R C -2.092 173.965 176.300 -0.404 0.000 1.150 84 R CA -0.621 55.212 56.100 -0.446 0.000 0.987 84 R CB 1.450 31.645 30.300 -0.175 0.000 1.232 84 R HN 0.795 nan 8.270 nan 0.000 0.424 85 K N 2.906 123.066 120.400 -0.401 0.000 2.498 85 K HA 0.377 4.697 4.320 -0.000 0.000 0.254 85 K C -1.227 175.306 176.600 -0.113 0.000 0.933 85 K CA -0.771 55.378 56.287 -0.229 0.000 0.806 85 K CB 2.734 35.094 32.500 -0.233 0.000 1.301 85 K HN 0.494 nan 8.250 nan 0.000 0.432 86 Q N 1.570 121.335 119.800 -0.058 0.000 2.356 86 Q HA 0.363 4.703 4.340 -0.000 0.000 0.270 86 Q C -1.629 174.365 176.000 -0.009 0.000 1.058 86 Q CA -0.679 55.107 55.803 -0.027 0.000 0.802 86 Q CB 2.978 31.704 28.738 -0.020 0.000 1.303 86 Q HN 0.409 nan 8.270 nan 0.000 0.444 87 Q N 0.901 120.703 119.800 0.003 0.000 2.352 87 Q HA 0.645 4.985 4.340 -0.000 0.000 0.270 87 Q C -1.351 174.668 176.000 0.032 0.000 1.006 87 Q CA -0.562 55.253 55.803 0.019 0.000 0.880 87 Q CB 1.764 30.517 28.738 0.025 0.000 1.392 87 Q HN 0.817 nan 8.270 nan 0.000 0.401 88 G N 1.080 109.905 108.800 0.042 0.000 2.521 88 G HA2 0.596 4.556 3.960 -0.000 0.000 0.323 88 G HA3 0.596 4.556 3.960 -0.000 0.000 0.323 88 G C -1.526 173.447 174.900 0.121 0.000 1.211 88 G CA -0.074 45.060 45.100 0.056 0.000 0.979 88 G HN 0.683 nan 8.290 nan 0.000 0.490 89 H N -1.487 117.574 119.070 -0.015 0.000 3.079 89 H HA 0.536 5.092 4.556 -0.000 0.000 0.356 89 H C 0.362 175.668 175.328 -0.037 0.000 1.221 89 H CA -0.781 55.258 56.048 -0.015 0.000 1.185 89 H CB 1.619 31.380 29.762 -0.001 0.000 1.882 89 H HN 0.393 nan 8.280 nan 0.000 0.543 90 R N 1.709 121.788 120.500 -0.702 0.000 2.568 90 R HA 0.110 4.450 4.340 -0.000 0.000 0.254 90 R C -0.365 175.575 176.300 -0.601 0.000 0.925 90 R CA -0.122 55.671 56.100 -0.512 0.000 1.025 90 R CB 0.667 30.755 30.300 -0.354 0.000 1.428 90 R HN 0.722 nan 8.270 nan 0.000 0.573 91 Q N -0.767 118.479 119.800 -0.922 0.000 0.344 91 Q HA -0.250 4.090 4.340 -0.000 0.000 0.314 91 Q C -1.524 174.344 176.000 -0.219 0.000 1.090 91 Q CA 1.194 56.804 55.803 -0.321 0.000 0.214 91 Q CB -0.383 28.347 28.738 -0.013 0.000 5.645 91 Q HN 0.227 nan 8.270 nan 0.000 0.301 92 W N 0.706 122.047 121.300 0.069 0.000 2.902 92 W HA 0.763 5.423 4.660 -0.000 0.000 0.346 92 W C -0.606 176.050 176.519 0.228 0.000 1.139 92 W CA -0.017 57.390 57.345 0.103 0.000 1.139 92 W CB 1.423 30.889 29.460 0.010 0.000 1.439 92 W HN 0.603 nan 8.180 nan 0.000 0.558 93 F N -0.024 120.093 119.950 0.279 0.000 2.669 93 F HA 0.648 5.175 4.527 -0.000 0.000 0.315 93 F C -0.931 174.970 175.800 0.168 0.000 1.109 93 F CA -1.018 57.080 58.000 0.163 0.000 1.028 93 F CB 0.640 39.699 39.000 0.099 0.000 1.287 93 F HN 0.236 nan 8.300 nan 0.000 0.452 94 T N 0.126 114.727 114.554 0.077 0.000 2.888 94 T HA 0.623 4.973 4.350 -0.000 0.000 0.284 94 T C -1.332 173.483 174.700 0.191 0.000 1.017 94 T CA -0.724 61.413 62.100 0.062 0.000 1.022 94 T CB 2.208 71.106 68.868 0.049 0.000 1.013 94 T HN 0.625 nan 8.240 nan 0.000 0.465 95 D N 1.246 121.753 120.400 0.177 0.000 2.248 95 D HA 0.570 5.210 4.640 -0.000 0.000 0.246 95 D C -0.296 176.091 176.300 0.145 0.000 1.027 95 D CA -0.316 53.793 54.000 0.183 0.000 0.853 95 D CB 2.207 43.115 40.800 0.180 0.000 1.243 95 D HN 0.672 nan 8.370 nan 0.000 0.462 96 V N -0.745 119.251 119.914 0.135 0.000 2.789 96 V HA 0.456 4.576 4.120 -0.000 0.000 0.311 96 V C 0.664 176.813 176.094 0.091 0.000 1.073 96 V CA -0.872 61.505 62.300 0.127 0.000 0.921 96 V CB 2.535 34.476 31.823 0.197 0.000 1.009 96 V HN 0.466 nan 8.190 nan 0.000 0.426 97 K N 1.617 122.058 120.400 0.068 0.000 2.334 97 K HA 0.422 4.742 4.320 -0.000 0.000 0.195 97 K C -0.257 176.367 176.600 0.040 0.000 1.045 97 K CA 0.044 56.359 56.287 0.046 0.000 1.004 97 K CB 0.062 32.581 32.500 0.032 0.000 0.837 97 K HN 0.729 nan 8.250 nan 0.000 0.510 98 I N 1.168 121.765 120.570 0.045 0.000 8.603 98 I HA -0.268 3.902 4.170 -0.000 0.000 0.126 98 I C 0.014 176.136 176.117 0.008 0.000 1.853 98 I CA 1.215 62.530 61.300 0.025 0.000 2.050 98 I CB -0.733 37.281 38.000 0.023 0.000 3.850 98 I HN 0.408 nan 8.210 nan 0.000 0.173 99 T N 1.079 115.630 114.554 -0.005 0.000 3.407 99 T HA 0.482 4.832 4.350 -0.000 0.000 0.308 99 T C 0.898 175.588 174.700 -0.016 0.000 0.919 99 T CA 0.022 62.118 62.100 -0.007 0.000 0.960 99 T CB 0.375 69.239 68.868 -0.007 0.000 1.193 99 T HN 0.868 nan 8.240 nan 0.000 0.568 100 G N 2.380 111.165 108.800 -0.027 0.000 2.542 100 G HA2 0.434 4.394 3.960 -0.000 0.000 0.211 100 G HA3 0.434 4.394 3.960 -0.000 0.000 0.211 100 G C 0.281 175.168 174.900 -0.022 0.000 1.702 100 G CA -0.281 44.800 45.100 -0.033 0.000 0.935 100 G HN 0.514 nan 8.290 nan 0.000 0.509 101 I N 1.202 121.754 120.570 -0.030 0.000 7.450 101 I HA -0.161 4.009 4.170 -0.000 0.000 0.126 101 I C 0.340 176.458 176.117 0.002 0.000 1.700 101 I CA 0.650 61.945 61.300 -0.009 0.000 2.278 101 I CB -2.511 35.495 38.000 0.009 0.000 3.393 101 I HN 0.483 nan 8.210 nan 0.000 0.236 102 S N 2.599 118.300 115.700 0.001 0.000 2.638 102 S HA 0.973 5.443 4.470 -0.000 0.000 0.302 102 S C -0.062 174.548 174.600 0.016 0.000 1.096 102 S CA -0.229 57.975 58.200 0.006 0.000 0.953 102 S CB 2.877 66.076 63.200 -0.001 0.000 1.107 102 S HN 0.981 nan 8.310 nan 0.000 0.503 103 A N 0.000 122.830 122.820 0.016 0.000 2.254 103 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 103 A CA 0.000 52.050 52.037 0.021 0.000 0.836 103 A CB 0.000 19.011 19.000 0.018 0.000 0.831 103 A HN 0.000 nan 8.150 nan 0.000 0.486