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 3ewg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIFAVRTMVG QEKNIAGLMA SRAEKEQLDV YSILASESLK GYVLVEAETK DATA SEQUENCE GDVEELIKGM PRVRGIVPGT IAIEEIEPLL 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 0.000 176.129 176.300 -0.285 0.000 1.140 1 M CA 0.000 55.181 55.300 -0.199 0.000 0.988 1 M CB 0.000 32.351 32.600 -0.416 0.000 1.302 2 I N 2.111 122.453 120.570 -0.379 0.000 2.336 2 I HA 0.510 4.688 4.170 0.014 0.000 0.292 2 I C -1.190 174.654 176.117 -0.454 0.000 0.991 2 I CA -0.226 60.923 61.300 -0.252 0.000 1.227 2 I CB 0.831 38.761 38.000 -0.116 0.000 1.366 2 I HN 0.381 nan 8.210 nan 0.000 0.466 3 F N 4.084 124.039 119.950 0.008 0.000 2.522 3 F HA 0.710 5.244 4.527 0.012 0.000 0.324 3 F C 0.343 176.153 175.800 0.016 0.000 1.077 3 F CA -0.829 57.175 58.000 0.008 0.000 0.944 3 F CB 1.710 40.715 39.000 0.008 0.000 1.175 3 F HN 0.371 nan 8.300 nan 0.000 0.468 4 A N 2.046 124.987 122.820 0.203 0.000 2.260 4 A HA 0.699 5.027 4.320 0.014 0.000 0.314 4 A C -1.080 176.646 177.584 0.237 0.000 1.257 4 A CA -0.620 51.518 52.037 0.168 0.000 0.871 4 A CB 0.516 19.533 19.000 0.028 0.000 1.166 4 A HN 0.545 nan 8.150 nan 0.000 0.522 5 V N 3.471 123.519 119.914 0.224 0.000 2.383 5 V HA 0.338 4.466 4.120 0.014 0.000 0.275 5 V C 0.526 176.719 176.094 0.165 0.000 1.036 5 V CA -0.567 61.828 62.300 0.158 0.000 0.889 5 V CB 1.020 32.893 31.823 0.083 0.000 0.985 5 V HN 0.942 nan 8.190 nan 0.000 0.459 6 R N 4.113 124.670 120.500 0.095 0.000 2.298 6 R HA 0.499 4.847 4.340 0.014 0.000 0.310 6 R C 0.166 176.379 176.300 -0.145 0.000 1.068 6 R CA 0.238 56.258 56.100 -0.133 0.000 0.957 6 R CB 0.757 31.009 30.300 -0.080 0.000 1.003 6 R HN 0.941 nan 8.270 nan 0.000 0.454 7 T N 0.987 115.406 114.554 -0.225 0.000 2.907 7 T HA 0.347 4.705 4.350 0.014 0.000 0.290 7 T C 0.220 174.830 174.700 -0.150 0.000 1.066 7 T CA -1.048 60.971 62.100 -0.135 0.000 1.012 7 T CB 0.906 69.724 68.868 -0.084 0.000 1.184 7 T HN 0.637 nan 8.240 nan 0.000 0.522 8 M N 2.496 122.040 119.600 -0.093 0.000 2.251 8 M HA 0.263 4.752 4.480 0.014 0.000 0.343 8 M C -0.466 175.788 176.300 -0.077 0.000 1.245 8 M CA -0.343 54.910 55.300 -0.078 0.000 1.061 8 M CB 0.369 32.939 32.600 -0.050 0.000 1.723 8 M HN 0.588 nan 8.290 nan 0.000 0.449 9 V N 6.084 125.954 119.914 -0.073 0.000 2.599 9 V HA 0.211 4.339 4.120 0.014 0.000 0.300 9 V C 1.215 177.289 176.094 -0.033 0.000 1.034 9 V CA 1.515 63.782 62.300 -0.054 0.000 1.115 9 V CB 0.160 31.957 31.823 -0.042 0.000 0.934 9 V HN 1.202 nan 8.190 nan 0.000 0.485 10 G N 3.849 112.635 108.800 -0.023 0.000 2.213 10 G HA2 -0.203 3.765 3.960 0.014 0.000 0.236 10 G HA3 -0.203 3.765 3.960 0.014 0.000 0.236 10 G C 0.555 175.447 174.900 -0.013 0.000 0.991 10 G CA 0.184 45.276 45.100 -0.013 0.000 0.629 10 G HN 0.578 nan 8.290 nan 0.000 0.517 11 Q N 0.126 119.915 119.800 -0.019 0.000 2.220 11 Q HA 0.271 4.619 4.340 0.014 0.000 0.205 11 Q C 1.807 177.800 176.000 -0.011 0.000 0.865 11 Q CA 0.710 56.503 55.803 -0.016 0.000 0.960 11 Q CB 0.473 29.198 28.738 -0.023 0.000 1.097 11 Q HN 0.687 nan 8.270 nan 0.000 0.493 12 E N 1.258 121.454 120.200 -0.006 0.000 2.038 12 E HA -0.163 4.195 4.350 0.014 0.000 0.195 12 E C 1.661 178.268 176.600 0.011 0.000 1.000 12 E CA 1.303 57.706 56.400 0.006 0.000 0.803 12 E CB 0.038 29.749 29.700 0.019 0.000 0.750 12 E HN 0.205 nan 8.360 nan 0.000 0.448 13 K N 0.288 120.694 120.400 0.010 0.000 2.057 13 K HA -0.061 4.267 4.320 0.014 0.000 0.206 13 K C 1.927 178.531 176.600 0.006 0.000 1.050 13 K CA 1.058 57.351 56.287 0.010 0.000 0.935 13 K CB -0.103 32.402 32.500 0.009 0.000 0.715 13 K HN 0.038 nan 8.250 nan 0.000 0.439 14 N N 1.158 119.859 118.700 0.002 0.000 2.104 14 N HA -0.146 4.602 4.740 0.014 0.000 0.190 14 N C 1.821 177.331 175.510 -0.001 0.000 1.024 14 N CA 1.246 54.295 53.050 -0.001 0.000 0.853 14 N CB -0.173 38.312 38.487 -0.004 0.000 1.008 14 N HN 0.158 nan 8.380 nan 0.000 0.424 15 I N 0.825 121.394 120.570 -0.002 0.000 2.286 15 I HA -0.159 4.020 4.170 0.014 0.000 0.245 15 I C 2.255 178.374 176.117 0.003 0.000 1.104 15 I CA 0.718 62.017 61.300 -0.002 0.000 1.397 15 I CB -0.212 37.785 38.000 -0.005 0.000 1.072 15 I HN 0.039 nan 8.210 nan 0.000 0.417 16 A N 0.884 123.709 122.820 0.009 0.000 1.908 16 A HA -0.176 4.152 4.320 0.014 0.000 0.218 16 A C 2.440 180.030 177.584 0.010 0.000 1.181 16 A CA 2.042 54.087 52.037 0.014 0.000 0.627 16 A CB -1.533 17.479 19.000 0.020 0.000 0.818 16 A HN 0.459 nan 8.150 nan 0.000 0.445 17 G N -0.215 108.589 108.800 0.007 0.000 2.440 17 G HA2 -0.179 3.789 3.960 0.014 0.000 0.218 17 G HA3 -0.179 3.789 3.960 0.014 0.000 0.218 17 G C 1.549 176.450 174.900 0.002 0.000 1.154 17 G CA 1.077 46.180 45.100 0.005 0.000 0.767 17 G HN 0.448 nan 8.290 nan 0.000 0.552 18 L N -0.406 120.817 121.223 -0.001 0.000 2.056 18 L HA -0.026 4.322 4.340 0.014 0.000 0.207 18 L C 3.085 179.951 176.870 -0.006 0.000 1.078 18 L CA 0.908 55.745 54.840 -0.004 0.000 0.749 18 L CB -0.405 41.650 42.059 -0.007 0.000 0.901 18 L HN 0.231 nan 8.230 nan 0.000 0.433 19 M N -0.280 119.317 119.600 -0.005 0.000 2.065 19 M HA -0.225 4.263 4.480 0.014 0.000 0.259 19 M C 2.574 178.870 176.300 -0.006 0.000 1.069 19 M CA 2.106 57.402 55.300 -0.008 0.000 1.110 19 M CB -0.510 32.088 32.600 -0.003 0.000 1.328 19 M HN 0.331 nan 8.290 nan 0.000 0.405 20 A N -0.668 122.153 122.820 0.001 0.000 1.908 20 A HA -0.208 4.120 4.320 0.014 0.000 0.218 20 A C 2.238 179.823 177.584 0.002 0.000 1.181 20 A CA 2.333 54.372 52.037 0.004 0.000 0.627 20 A CB -1.056 17.950 19.000 0.010 0.000 0.818 20 A HN 0.507 nan 8.150 nan 0.000 0.445 21 S N -0.653 115.047 115.700 0.000 0.000 2.356 21 S HA -0.235 4.244 4.470 0.014 0.000 0.223 21 S C 2.243 176.840 174.600 -0.005 0.000 1.032 21 S CA 1.730 59.929 58.200 -0.001 0.000 1.005 21 S CB -0.370 62.829 63.200 -0.002 0.000 0.867 21 S HN 0.623 nan 8.310 nan 0.000 0.449 22 R N 0.350 120.844 120.500 -0.009 0.000 2.092 22 R HA 0.037 4.386 4.340 0.014 0.000 0.231 22 R C 2.414 178.703 176.300 -0.018 0.000 1.119 22 R CA 1.246 57.337 56.100 -0.014 0.000 0.970 22 R CB -0.671 29.618 30.300 -0.019 0.000 0.864 22 R HN 0.480 nan 8.270 nan 0.000 0.440 23 A N 1.108 123.916 122.820 -0.019 0.000 1.877 23 A HA -0.161 4.168 4.320 0.014 0.000 0.216 23 A C 1.863 179.438 177.584 -0.014 0.000 1.186 23 A CA 1.556 53.578 52.037 -0.025 0.000 0.620 23 A CB -0.340 18.644 19.000 -0.027 0.000 0.822 23 A HN 0.351 nan 8.150 nan 0.000 0.443 24 E N -0.382 119.816 120.200 -0.004 0.000 2.112 24 E HA -0.125 4.233 4.350 0.014 0.000 0.190 24 E C 1.951 178.551 176.600 0.001 0.000 0.979 24 E CA 1.248 57.650 56.400 0.003 0.000 0.814 24 E CB -0.287 29.418 29.700 0.009 0.000 0.762 24 E HN 0.754 nan 8.360 nan 0.000 0.460 25 K N 0.959 121.358 120.400 -0.003 0.000 2.057 25 K HA -0.120 4.208 4.320 0.014 0.000 0.206 25 K C 1.530 178.126 176.600 -0.006 0.000 1.050 25 K CA 1.129 57.414 56.287 -0.004 0.000 0.935 25 K CB 0.257 32.754 32.500 -0.005 0.000 0.715 25 K HN -0.145 nan 8.250 nan 0.000 0.439 26 E N 0.688 120.882 120.200 -0.011 0.000 2.479 26 E HA -0.023 4.336 4.350 0.014 0.000 0.193 26 E C -0.373 176.219 176.600 -0.013 0.000 1.049 26 E CA 0.183 56.575 56.400 -0.014 0.000 0.870 26 E CB 0.492 30.180 29.700 -0.020 0.000 0.944 26 E HN 0.309 nan 8.360 nan 0.000 0.492 27 Q N 0.393 120.187 119.800 -0.009 0.000 2.453 27 Q HA -0.200 4.149 4.340 0.014 0.000 0.294 27 Q C -0.328 175.663 176.000 -0.015 0.000 1.295 27 Q CA 0.347 56.148 55.803 -0.004 0.000 0.853 27 Q CB -2.042 26.698 28.738 0.004 0.000 1.193 27 Q HN 0.312 nan 8.270 nan 0.000 0.461 28 L N 0.398 121.601 121.223 -0.033 0.000 2.436 28 L HA 0.127 4.475 4.340 0.014 0.000 0.265 28 L C 0.957 177.771 176.870 -0.093 0.000 1.168 28 L CA -0.209 54.594 54.840 -0.062 0.000 0.815 28 L CB 0.387 42.400 42.059 -0.076 0.000 1.109 28 L HN 0.029 nan 8.230 nan 0.000 0.462 29 D N 2.239 122.554 120.400 -0.142 0.000 2.801 29 D HA 0.144 4.792 4.640 0.014 0.000 0.232 29 D C -0.495 175.419 176.300 -0.643 0.000 1.128 29 D CA 0.223 54.056 54.000 -0.279 0.000 1.003 29 D CB 0.305 41.010 40.800 -0.160 0.000 1.110 29 D HN 0.023 nan 8.370 nan 0.000 0.477 30 V N 2.043 121.696 119.914 -0.435 0.000 2.370 30 V HA 0.101 4.229 4.120 0.014 0.000 0.283 30 V C 0.257 176.207 176.094 -0.240 0.000 1.023 30 V CA -0.551 61.532 62.300 -0.363 0.000 0.857 30 V CB 1.141 32.875 31.823 -0.148 0.000 0.985 30 V HN 0.238 nan 8.190 nan 0.000 0.443 31 Y N 1.557 121.884 120.300 0.044 0.000 2.522 31 Y HA 0.315 4.872 4.550 0.013 0.000 0.277 31 Y C 1.168 177.086 175.900 0.031 0.000 1.104 31 Y CA -0.398 57.723 58.100 0.034 0.000 1.260 31 Y CB 0.338 38.819 38.460 0.034 0.000 1.151 31 Y HN 0.541 nan 8.280 nan 0.000 0.539 32 S N -0.015 115.784 115.700 0.166 0.000 2.546 32 S HA 0.705 5.184 4.470 0.014 0.000 0.274 32 S C -1.073 173.573 174.600 0.076 0.000 1.121 32 S CA -0.641 57.625 58.200 0.109 0.000 0.887 32 S CB 2.244 65.507 63.200 0.106 0.000 1.094 32 S HN 0.003 nan 8.310 nan 0.000 0.474 33 I N 2.323 122.928 120.570 0.059 0.000 2.534 33 I HA 0.465 4.643 4.170 0.014 0.000 0.288 33 I C -1.605 174.539 176.117 0.045 0.000 1.077 33 I CA -0.709 60.620 61.300 0.050 0.000 1.051 33 I CB 1.952 39.974 38.000 0.038 0.000 1.234 33 I HN 0.418 nan 8.210 nan 0.000 0.425 34 L N 6.615 127.867 121.223 0.048 0.000 2.376 34 L HA 0.912 5.261 4.340 0.014 0.000 0.275 34 L C -0.784 176.114 176.870 0.046 0.000 0.987 34 L CA -0.078 54.787 54.840 0.042 0.000 0.828 34 L CB 1.527 43.610 42.059 0.039 0.000 1.249 34 L HN 0.687 nan 8.230 nan 0.000 0.409 35 A N 3.374 126.217 122.820 0.039 0.000 2.355 35 A HA 0.886 5.214 4.320 0.014 0.000 0.317 35 A C -0.868 176.738 177.584 0.035 0.000 1.094 35 A CA -0.402 51.659 52.037 0.040 0.000 0.764 35 A CB 1.679 20.698 19.000 0.032 0.000 1.230 35 A HN 0.729 nan 8.150 nan 0.000 0.448 36 S N 0.731 116.455 115.700 0.040 0.000 2.566 36 S HA 0.320 4.798 4.470 0.014 0.000 0.273 36 S C 0.287 174.908 174.600 0.035 0.000 1.157 36 S CA -0.400 57.820 58.200 0.033 0.000 0.938 36 S CB 1.232 64.451 63.200 0.033 0.000 1.087 36 S HN 0.703 nan 8.310 nan 0.000 0.474 37 E N 1.936 122.152 120.200 0.026 0.000 2.204 37 E HA -0.083 4.275 4.350 0.014 0.000 0.195 37 E C 1.356 177.973 176.600 0.028 0.000 0.990 37 E CA 1.151 57.565 56.400 0.023 0.000 0.821 37 E CB 0.019 29.729 29.700 0.016 0.000 0.750 37 E HN 0.572 nan 8.360 nan 0.000 0.477 38 S N 0.571 116.288 115.700 0.029 0.000 2.453 38 S HA -0.068 4.411 4.470 0.014 0.000 0.231 38 S C 0.682 175.308 174.600 0.044 0.000 1.005 38 S CA 0.309 58.527 58.200 0.030 0.000 0.949 38 S CB 0.101 63.315 63.200 0.024 0.000 0.774 38 S HN 0.071 nan 8.310 nan 0.000 0.510 39 L N 3.212 124.470 121.223 0.058 0.000 2.360 39 L HA 0.337 4.685 4.340 0.014 0.000 0.265 39 L C -0.560 176.384 176.870 0.123 0.000 1.066 39 L CA -0.376 54.521 54.840 0.095 0.000 0.929 39 L CB 0.219 42.334 42.059 0.094 0.000 1.306 39 L HN -0.203 nan 8.230 nan 0.000 0.434 40 K N 3.744 124.212 120.400 0.114 0.000 2.379 40 K HA 0.372 4.700 4.320 0.014 0.000 0.284 40 K C 1.013 177.638 176.600 0.042 0.000 1.044 40 K CA 0.487 56.815 56.287 0.068 0.000 0.974 40 K CB 0.539 33.068 32.500 0.048 0.000 0.962 40 K HN 0.840 nan 8.250 nan 0.000 0.474 41 G N 2.693 111.451 108.800 -0.070 0.000 2.153 41 G HA2 -0.284 3.685 3.960 0.014 0.000 0.252 41 G HA3 -0.284 3.685 3.960 0.014 0.000 0.252 41 G C -0.665 173.900 174.900 -0.559 0.000 0.994 41 G CA 0.182 45.108 45.100 -0.289 0.000 0.698 41 G HN 0.585 nan 8.290 nan 0.000 0.521 42 Y N -1.903 118.404 120.300 0.013 0.000 2.504 42 Y HA 0.579 5.131 4.550 0.003 0.000 0.344 42 Y C -0.031 175.880 175.900 0.018 0.000 1.023 42 Y CA -1.173 56.937 58.100 0.017 0.000 1.020 42 Y CB 2.417 40.889 38.460 0.020 0.000 1.282 42 Y HN 0.129 nan 8.280 nan 0.000 0.454 43 V N 4.524 124.547 119.914 0.183 0.000 2.487 43 V HA 0.422 4.550 4.120 0.014 0.000 0.298 43 V C -0.475 175.696 176.094 0.130 0.000 1.028 43 V CA -0.887 61.485 62.300 0.119 0.000 0.860 43 V CB 1.717 33.582 31.823 0.071 0.000 0.991 43 V HN 0.567 nan 8.190 nan 0.000 0.427 44 L N 5.166 126.449 121.223 0.101 0.000 2.292 44 L HA 0.654 5.002 4.340 0.014 0.000 0.284 44 L C -0.683 176.242 176.870 0.091 0.000 1.065 44 L CA -0.589 54.305 54.840 0.091 0.000 0.806 44 L CB 1.631 43.724 42.059 0.057 0.000 1.175 44 L HN 0.353 nan 8.230 nan 0.000 0.431 45 V N 2.792 122.781 119.914 0.124 0.000 2.525 45 V HA 0.245 4.373 4.120 0.014 0.000 0.299 45 V C -0.165 176.037 176.094 0.180 0.000 1.034 45 V CA -0.687 61.691 62.300 0.129 0.000 0.863 45 V CB 1.942 33.833 31.823 0.113 0.000 0.999 45 V HN 0.723 nan 8.190 nan 0.000 0.423 46 E N 3.288 123.570 120.200 0.137 0.000 2.229 46 E HA 0.703 5.061 4.350 0.014 0.000 0.283 46 E C -0.441 176.233 176.600 0.124 0.000 1.030 46 E CA -0.164 56.334 56.400 0.163 0.000 0.836 46 E CB 1.421 31.224 29.700 0.171 0.000 1.068 46 E HN 0.897 nan 8.360 nan 0.000 0.401 47 A N 3.844 126.770 122.820 0.176 0.000 2.594 47 A HA 0.252 4.580 4.320 0.014 0.000 0.291 47 A C 0.253 177.892 177.584 0.091 0.000 1.105 47 A CA -0.632 51.375 52.037 -0.051 0.000 0.694 47 A CB 1.571 20.555 19.000 -0.026 0.000 1.291 47 A HN 0.710 nan 8.150 nan 0.000 0.410 48 E N 0.231 120.381 120.200 -0.084 0.000 2.047 48 E HA -0.014 4.345 4.350 0.014 0.000 0.191 48 E C 0.938 177.636 176.600 0.163 0.000 0.987 48 E CA 2.330 58.816 56.400 0.143 0.000 0.799 48 E CB 0.019 29.788 29.700 0.115 0.000 0.752 48 E HN 0.900 nan 8.360 nan 0.000 0.449 49 T N -3.482 111.130 114.554 0.096 0.000 2.901 49 T HA 0.363 4.722 4.350 0.014 0.000 0.293 49 T C 0.616 175.279 174.700 -0.061 0.000 1.084 49 T CA -0.650 61.507 62.100 0.095 0.000 1.008 49 T CB 1.490 70.373 68.868 0.025 0.000 1.170 49 T HN -0.001 nan 8.240 nan 0.000 0.509 50 K N 0.464 120.805 120.400 -0.099 0.000 2.097 50 K HA -0.009 4.319 4.320 0.014 0.000 0.206 50 K C 2.303 178.697 176.600 -0.343 0.000 1.049 50 K CA 1.606 57.597 56.287 -0.493 0.000 0.933 50 K CB -1.030 31.358 32.500 -0.186 0.000 0.717 50 K HN 0.790 nan 8.250 nan 0.000 0.442 51 G N 1.363 110.062 108.800 -0.168 0.000 2.469 51 G HA2 -0.300 3.668 3.960 0.014 0.000 0.219 51 G HA3 -0.300 3.668 3.960 0.014 0.000 0.219 51 G C 1.094 175.908 174.900 -0.143 0.000 1.150 51 G CA 1.234 46.259 45.100 -0.125 0.000 0.763 51 G HN 0.361 nan 8.290 nan 0.000 0.561 52 D N 0.160 120.466 120.400 -0.156 0.000 2.116 52 D HA -0.121 4.528 4.640 0.014 0.000 0.193 52 D C 2.751 178.941 176.300 -0.183 0.000 0.998 52 D CA 1.397 55.304 54.000 -0.154 0.000 0.836 52 D CB -0.198 40.504 40.800 -0.163 0.000 0.951 52 D HN 0.250 nan 8.370 nan 0.000 0.449 53 V N 1.703 121.449 119.914 -0.280 0.000 2.453 53 V HA -0.149 3.979 4.120 0.014 0.000 0.247 53 V C 2.393 178.369 176.094 -0.198 0.000 1.048 53 V CA 1.249 63.385 62.300 -0.274 0.000 1.049 53 V CB -0.329 31.215 31.823 -0.465 0.000 0.672 53 V HN 0.096 nan 8.190 nan 0.000 0.457 54 E N 0.164 120.243 120.200 -0.200 0.000 2.077 54 E HA -0.257 4.101 4.350 0.014 0.000 0.193 54 E C 2.233 178.777 176.600 -0.093 0.000 0.989 54 E CA 1.427 57.750 56.400 -0.129 0.000 0.800 54 E CB -0.078 29.553 29.700 -0.115 0.000 0.746 54 E HN 0.594 nan 8.360 nan 0.000 0.452 55 E N 0.916 121.060 120.200 -0.094 0.000 2.107 55 E HA -0.108 4.250 4.350 0.014 0.000 0.191 55 E C 2.016 178.578 176.600 -0.064 0.000 0.982 55 E CA 0.246 56.604 56.400 -0.069 0.000 0.809 55 E CB -0.291 29.370 29.700 -0.065 0.000 0.756 55 E HN 0.114 nan 8.360 nan 0.000 0.459 56 L N 0.800 121.976 121.223 -0.078 0.000 2.042 56 L HA -0.103 4.245 4.340 0.014 0.000 0.210 56 L C 2.114 178.953 176.870 -0.051 0.000 1.076 56 L CA 1.936 56.737 54.840 -0.065 0.000 0.749 56 L CB -0.398 41.615 42.059 -0.077 0.000 0.893 56 L HN 0.451 nan 8.230 nan 0.000 0.432 57 I N -3.701 116.836 120.570 -0.055 0.000 3.883 57 I HA 0.142 4.320 4.170 0.014 0.000 0.326 57 I C 0.856 176.951 176.117 -0.036 0.000 1.283 57 I CA -0.428 60.847 61.300 -0.042 0.000 1.161 57 I CB -0.367 37.608 38.000 -0.041 0.000 1.012 57 I HN -0.058 nan 8.210 nan 0.000 0.421 58 K N 2.711 123.087 120.400 -0.039 0.000 2.491 58 K HA 0.192 4.521 4.320 0.014 0.000 0.279 58 K C 1.291 177.875 176.600 -0.026 0.000 1.026 58 K CA 1.401 57.668 56.287 -0.033 0.000 1.070 58 K CB -0.133 32.347 32.500 -0.033 0.000 0.887 58 K HN 0.529 nan 8.250 nan 0.000 0.481 59 G N 3.782 112.569 108.800 -0.023 0.000 2.166 59 G HA2 -0.323 3.646 3.960 0.014 0.000 0.260 59 G HA3 -0.323 3.646 3.960 0.014 0.000 0.260 59 G C 0.092 174.981 174.900 -0.018 0.000 0.986 59 G CA 0.384 45.472 45.100 -0.019 0.000 0.683 59 G HN 0.564 nan 8.290 nan 0.000 0.527 60 M N 1.316 120.904 119.600 -0.020 0.000 2.194 60 M HA 0.237 4.726 4.480 0.014 0.000 0.347 60 M C -1.934 174.355 176.300 -0.019 0.000 1.439 60 M CA -1.373 53.915 55.300 -0.019 0.000 1.131 60 M CB 0.603 33.190 32.600 -0.020 0.000 1.733 60 M HN -0.075 nan 8.290 nan 0.000 0.467 61 P HA 0.125 nan 4.420 nan 0.000 0.268 61 P C -0.431 176.857 177.300 -0.020 0.000 1.205 61 P CA 0.036 63.125 63.100 -0.017 0.000 0.771 61 P CB 0.597 32.288 31.700 -0.015 0.000 0.858 62 R N -1.423 119.063 120.500 -0.023 0.000 3.892 62 R HA -0.095 4.253 4.340 0.014 0.000 0.441 62 R C -0.682 175.596 176.300 -0.036 0.000 1.052 62 R CA 0.387 56.470 56.100 -0.029 0.000 1.190 62 R CB -3.033 27.251 30.300 -0.027 0.000 1.808 62 R HN 0.336 nan 8.270 nan 0.000 0.538 63 V N 1.713 121.608 119.914 -0.031 0.000 2.394 63 V HA 0.255 4.383 4.120 0.014 0.000 0.282 63 V C 1.425 177.499 176.094 -0.032 0.000 1.031 63 V CA -0.356 61.924 62.300 -0.033 0.000 0.881 63 V CB 1.951 33.759 31.823 -0.025 0.000 0.982 63 V HN 0.059 nan 8.190 nan 0.000 0.451 64 R N 2.490 122.967 120.500 -0.038 0.000 2.112 64 R HA 0.467 4.815 4.340 0.014 0.000 0.216 64 R C 0.923 177.214 176.300 -0.015 0.000 1.080 64 R CA 0.894 56.976 56.100 -0.030 0.000 0.996 64 R CB 0.120 30.395 30.300 -0.043 0.000 0.902 64 R HN 1.003 nan 8.270 nan 0.000 0.449 65 G N -0.960 107.836 108.800 -0.008 0.000 2.350 65 G HA2 0.118 4.086 3.960 0.014 0.000 0.276 65 G HA3 0.118 4.086 3.960 0.014 0.000 0.276 65 G C -1.477 173.441 174.900 0.030 0.000 1.313 65 G CA -1.010 44.093 45.100 0.004 0.000 0.903 65 G HN -0.027 nan 8.290 nan 0.000 0.490 66 I N 0.772 121.363 120.570 0.035 0.000 2.359 66 I HA 0.417 4.595 4.170 0.014 0.000 0.294 66 I C 0.643 176.825 176.117 0.108 0.000 0.987 66 I CA -1.071 60.272 61.300 0.072 0.000 1.225 66 I CB 1.837 39.853 38.000 0.026 0.000 1.366 66 I HN 0.272 nan 8.210 nan 0.000 0.466 67 V N 7.870 127.876 119.914 0.154 0.000 2.540 67 V HA 0.031 4.159 4.120 0.014 0.000 0.297 67 V C -1.882 174.284 176.094 0.120 0.000 1.024 67 V CA -0.955 61.427 62.300 0.137 0.000 1.105 67 V CB -0.190 31.707 31.823 0.124 0.000 0.938 67 V HN 0.610 nan 8.190 nan 0.000 0.482 68 P HA 0.310 nan 4.420 nan 0.000 0.266 68 P C 0.575 177.916 177.300 0.069 0.000 1.195 68 P CA 1.600 64.747 63.100 0.078 0.000 0.768 68 P CB 0.299 32.031 31.700 0.053 0.000 0.838 69 G N 1.879 110.725 108.800 0.078 0.000 2.693 69 G HA2 -0.028 3.940 3.960 0.014 0.000 0.226 69 G HA3 -0.028 3.940 3.960 0.014 0.000 0.226 69 G C -0.366 174.539 174.900 0.008 0.000 1.354 69 G CA -0.138 44.985 45.100 0.039 0.000 0.873 69 G HN 0.800 nan 8.290 nan 0.000 0.562 70 T N -2.123 112.382 114.554 -0.083 0.000 2.926 70 T HA 0.748 5.106 4.350 0.014 0.000 0.289 70 T C -0.105 174.505 174.700 -0.150 0.000 1.054 70 T CA -0.866 61.106 62.100 -0.212 0.000 1.015 70 T CB 1.961 70.635 68.868 -0.325 0.000 1.167 70 T HN 1.071 nan 8.240 nan 0.000 0.526 71 I N 1.340 121.804 120.570 -0.177 0.000 2.354 71 I HA 0.534 4.713 4.170 0.014 0.000 0.292 71 I C 0.720 176.771 176.117 -0.110 0.000 0.989 71 I CA -1.220 60.007 61.300 -0.121 0.000 1.188 71 I CB 0.622 38.559 38.000 -0.105 0.000 1.342 71 I HN 1.005 nan 8.210 nan 0.000 0.457 72 A N 5.895 128.665 122.820 -0.083 0.000 2.409 72 A HA 0.289 4.617 4.320 0.014 0.000 0.262 72 A C 1.325 178.875 177.584 -0.055 0.000 1.113 72 A CA -0.258 51.740 52.037 -0.066 0.000 0.790 72 A CB 0.219 19.188 19.000 -0.052 0.000 1.046 72 A HN 0.866 nan 8.150 nan 0.000 0.496 73 I N 1.063 121.605 120.570 -0.047 0.000 2.399 73 I HA -0.252 3.927 4.170 0.014 0.000 0.254 73 I C 1.785 177.884 176.117 -0.030 0.000 1.146 73 I CA 1.697 62.976 61.300 -0.035 0.000 1.412 73 I CB 0.067 38.051 38.000 -0.026 0.000 1.076 73 I HN 0.878 nan 8.210 nan 0.000 0.432 74 E N 0.543 120.724 120.200 -0.031 0.000 2.204 74 E HA -0.229 4.129 4.350 0.014 0.000 0.195 74 E C 1.866 178.449 176.600 -0.029 0.000 0.990 74 E CA 1.035 57.420 56.400 -0.026 0.000 0.821 74 E CB -0.146 29.539 29.700 -0.025 0.000 0.750 74 E HN 0.569 nan 8.360 nan 0.000 0.477 75 E N 0.051 120.228 120.200 -0.038 0.000 2.274 75 E HA -0.086 4.272 4.350 0.014 0.000 0.194 75 E C 1.776 178.352 176.600 -0.040 0.000 0.996 75 E CA 0.487 56.861 56.400 -0.043 0.000 0.840 75 E CB -0.007 29.657 29.700 -0.059 0.000 0.772 75 E HN 0.342 nan 8.360 nan 0.000 0.491 76 I N 0.898 121.448 120.570 -0.034 0.000 2.162 76 I HA -0.207 3.971 4.170 0.014 0.000 0.238 76 I C 2.636 178.744 176.117 -0.016 0.000 1.076 76 I CA 0.956 62.240 61.300 -0.026 0.000 1.353 76 I CB -0.217 37.772 38.000 -0.019 0.000 1.063 76 I HN 0.059 nan 8.210 nan 0.000 0.408 77 E N 1.239 121.431 120.200 -0.013 0.000 2.058 77 E HA -0.220 4.138 4.350 0.014 0.000 0.194 77 E C -0.418 176.178 176.600 -0.007 0.000 0.997 77 E CA 1.687 58.082 56.400 -0.008 0.000 0.801 77 E CB -0.831 28.865 29.700 -0.007 0.000 0.746 77 E HN 0.322 nan 8.360 nan 0.000 0.450 78 P HA -0.130 nan 4.420 nan 0.000 0.218 78 P C 1.241 178.536 177.300 -0.007 0.000 1.148 78 P CA 0.995 64.090 63.100 -0.009 0.000 0.822 78 P CB -0.057 31.635 31.700 -0.013 0.000 0.784 79 L N -2.195 119.022 121.223 -0.011 0.000 2.465 79 L HA -0.023 4.326 4.340 0.014 0.000 0.224 79 L C 1.216 178.089 176.870 0.004 0.000 1.145 79 L CA 0.409 55.245 54.840 -0.007 0.000 0.834 79 L CB -0.435 41.613 42.059 -0.019 0.000 0.944 79 L HN -0.006 nan 8.230 nan 0.000 0.451 80 L N 0.000 121.225 121.223 0.003 0.000 2.949 80 L HA 0.000 4.348 4.340 0.014 0.000 0.249 80 L CA 0.000 54.845 54.840 0.008 0.000 0.813 80 L CB 0.000 42.064 42.059 0.008 0.000 0.961 80 L HN 0.000 nan 8.230 nan 0.000 0.502