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 2z4l_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 0.000 176.511 176.300 0.352 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 -0.004 120.317 120.300 0.035 0.000 2.549 2 Y HA 0.908 5.458 4.550 -0.000 0.000 0.339 2 Y C 0.210 176.144 175.900 0.058 0.000 1.053 2 Y CA -0.660 57.470 58.100 0.050 0.000 1.105 2 Y CB 2.151 40.640 38.460 0.048 0.000 1.258 2 Y HN 0.822 nan 8.280 nan 0.000 0.478 3 A N 0.532 123.438 122.820 0.144 0.000 2.557 3 A HA 0.912 5.232 4.320 -0.000 0.000 0.292 3 A C -1.878 175.822 177.584 0.195 0.000 1.139 3 A CA -0.440 51.683 52.037 0.143 0.000 0.665 3 A CB 1.223 20.266 19.000 0.073 0.000 1.285 3 A HN 1.013 nan 8.150 nan 0.000 0.433 4 V N -2.125 117.959 119.914 0.284 0.000 2.915 4 V HA 0.787 4.907 4.120 -0.000 0.000 0.282 4 V C -1.087 175.275 176.094 0.447 0.000 1.445 4 V CA -0.631 61.859 62.300 0.317 0.000 0.953 4 V CB 0.532 32.468 31.823 0.189 0.000 1.140 4 V HN 2.307 nan 8.190 nan 0.000 0.440 5 F N 0.643 120.561 119.950 -0.054 0.000 2.746 5 F HA 0.765 5.292 4.527 0.000 0.000 0.311 5 F C -0.990 174.687 175.800 -0.205 0.000 1.135 5 F CA -1.282 56.630 58.000 -0.146 0.000 0.954 5 F CB 1.748 40.608 39.000 -0.233 0.000 1.276 5 F HN 0.667 nan 8.300 nan 0.000 0.440 6 Q N 2.413 122.060 119.800 -0.255 0.000 2.348 6 Q HA 0.409 4.749 4.340 -0.000 0.000 0.251 6 Q C 0.476 176.215 176.000 -0.436 0.000 1.113 6 Q CA 0.616 56.231 55.803 -0.313 0.000 0.902 6 Q CB 0.919 29.571 28.738 -0.144 0.000 1.333 6 Q HN 0.862 nan 8.270 nan 0.000 0.457 7 S N 2.410 117.770 115.700 -0.566 0.000 2.359 7 S HA 0.125 4.595 4.470 -0.000 0.000 0.186 7 S C 1.373 175.884 174.600 -0.148 0.000 1.163 7 S CA 0.403 58.362 58.200 -0.401 0.000 1.479 7 S CB -1.036 62.047 63.200 -0.195 0.000 0.880 7 S HN 0.609 nan 8.310 nan 0.000 0.395 8 G N 0.282 109.031 108.800 -0.086 0.000 2.610 8 G HA2 0.426 4.386 3.960 -0.000 0.000 0.215 8 G HA3 0.426 4.386 3.960 -0.000 0.000 0.215 8 G C 1.004 175.872 174.900 -0.054 0.000 1.243 8 G CA 0.419 45.503 45.100 -0.027 0.000 0.847 8 G HN 0.954 nan 8.290 nan 0.000 0.560 9 G N -0.729 108.025 108.800 -0.077 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 -0.193 174.634 174.900 -0.122 0.000 1.019 9 G CA -0.233 44.821 45.100 -0.076 0.000 0.806 9 G HN 0.406 nan 8.290 nan 0.000 0.447 10 K N -0.042 120.232 120.400 -0.210 0.000 2.509 10 K HA 0.607 4.927 4.320 -0.000 0.000 0.266 10 K C -0.238 176.069 176.600 -0.488 0.000 0.987 10 K CA -0.687 55.416 56.287 -0.306 0.000 0.868 10 K CB 1.500 33.797 32.500 -0.339 0.000 1.421 10 K HN 0.095 nan 8.250 nan 0.000 0.444 11 Q N 0.268 119.783 119.800 -0.475 0.000 2.189 11 Q HA 0.492 4.832 4.340 -0.000 0.000 0.193 11 Q C -0.842 174.685 176.000 -0.788 0.000 1.034 11 Q CA -0.644 54.853 55.803 -0.509 0.000 1.062 11 Q CB 0.775 29.375 28.738 -0.230 0.000 1.118 11 Q HN 0.499 nan 8.270 nan 0.000 0.569 12 H N -0.708 118.142 119.070 -0.367 0.000 3.137 12 H HA 0.203 4.759 4.556 -0.000 0.000 0.336 12 H C -1.294 174.038 175.328 0.007 0.000 1.055 12 H CA -0.562 55.346 56.048 -0.232 0.000 1.349 12 H CB 1.360 30.886 29.762 -0.393 0.000 1.939 12 H HN 0.285 nan 8.280 nan 0.000 0.487 13 R N 3.944 124.512 120.500 0.113 0.000 3.657 13 R HA 0.254 4.594 4.340 -0.000 0.000 0.220 13 R C -0.864 175.428 176.300 -0.013 0.000 1.548 13 R CA -0.209 55.896 56.100 0.009 0.000 1.465 13 R CB -0.062 30.171 30.300 -0.112 0.000 1.330 13 R HN 0.330 nan 8.270 nan 0.000 0.707 14 V N 1.812 121.796 119.914 0.116 0.000 2.997 14 V HA 0.475 4.595 4.120 -0.000 0.000 0.311 14 V C -0.106 175.993 176.094 0.009 0.000 1.066 14 V CA -0.108 62.236 62.300 0.075 0.000 1.039 14 V CB 1.988 33.918 31.823 0.178 0.000 1.081 14 V HN 0.807 nan 8.190 nan 0.000 0.467 15 S N 3.135 118.838 115.700 0.005 0.000 2.745 15 S HA 0.550 5.020 4.470 -0.000 0.000 0.306 15 S C -0.612 174.003 174.600 0.025 0.000 1.137 15 S CA -0.819 57.395 58.200 0.023 0.000 0.900 15 S CB 1.596 64.813 63.200 0.029 0.000 1.176 15 S HN 0.706 nan 8.310 nan 0.000 0.520 16 E N 0.773 120.993 120.200 0.034 0.000 2.238 16 E HA 0.405 4.755 4.350 -0.000 0.000 0.264 16 E C 0.956 177.569 176.600 0.022 0.000 1.136 16 E CA 1.308 57.722 56.400 0.024 0.000 0.929 16 E CB 0.360 30.076 29.700 0.026 0.000 1.010 16 E HN 1.001 nan 8.360 nan 0.000 0.440 17 G N 4.063 112.873 108.800 0.018 0.000 2.698 17 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.200 17 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.200 17 G C -0.219 174.693 174.900 0.019 0.000 2.083 17 G CA -0.185 44.926 45.100 0.018 0.000 1.629 17 G HN 0.595 nan 8.290 nan 0.000 0.565 18 Q N 1.830 121.641 119.800 0.018 0.000 2.687 18 Q HA 0.320 4.660 4.340 -0.000 0.000 0.341 18 Q C 0.086 176.097 176.000 0.019 0.000 1.074 18 Q CA 1.052 56.864 55.803 0.015 0.000 1.115 18 Q CB -0.056 28.686 28.738 0.008 0.000 0.996 18 Q HN 0.624 nan 8.270 nan 0.000 0.397 19 T N 2.915 117.482 114.554 0.021 0.000 2.780 19 T HA 0.452 4.802 4.350 -0.000 0.000 0.294 19 T C -0.140 174.571 174.700 0.018 0.000 0.949 19 T CA -0.660 61.459 62.100 0.031 0.000 1.074 19 T CB 0.534 69.426 68.868 0.040 0.000 0.910 19 T HN 0.470 nan 8.240 nan 0.000 0.501 20 V N 5.479 125.399 119.914 0.010 0.000 3.177 20 V HA 0.730 4.850 4.120 -0.000 0.000 0.319 20 V C 0.171 176.256 176.094 -0.015 0.000 1.125 20 V CA -1.287 60.977 62.300 -0.060 0.000 1.029 20 V CB 1.860 33.562 31.823 -0.202 0.000 1.119 20 V HN 1.013 nan 8.190 nan 0.000 0.452 21 R N 1.264 121.736 120.500 -0.047 0.000 2.686 21 R HA 0.890 5.230 4.340 -0.000 0.000 0.286 21 R C -1.685 174.650 176.300 0.058 0.000 0.969 21 R CA -0.763 55.389 56.100 0.087 0.000 0.898 21 R CB 1.539 31.957 30.300 0.197 0.000 1.183 21 R HN 0.611 nan 8.270 nan 0.000 0.456 22 L N -0.044 121.265 121.223 0.143 0.000 2.277 22 L HA 0.524 4.864 4.340 -0.000 0.000 0.254 22 L C -0.196 176.773 176.870 0.166 0.000 1.044 22 L CA -1.624 53.309 54.840 0.154 0.000 0.842 22 L CB 1.428 43.562 42.059 0.124 0.000 1.422 22 L HN 0.495 nan 8.230 nan 0.000 0.422 23 E N 1.616 121.893 120.200 0.127 0.000 2.351 23 E HA -0.023 4.327 4.350 -0.000 0.000 0.266 23 E C -0.338 176.308 176.600 0.077 0.000 1.031 23 E CA 0.077 56.547 56.400 0.117 0.000 0.911 23 E CB 0.658 30.405 29.700 0.077 0.000 0.986 23 E HN 0.389 nan 8.360 nan 0.000 0.446 24 K N 3.881 124.322 120.400 0.068 0.000 2.320 24 K HA -0.203 4.117 4.320 -0.000 0.000 0.239 24 K C -0.564 175.971 176.600 -0.110 0.000 1.260 24 K CA 0.169 56.412 56.287 -0.074 0.000 1.242 24 K CB -0.020 32.399 32.500 -0.134 0.000 0.718 24 K HN 0.285 nan 8.250 nan 0.000 0.537 25 L N 4.256 125.418 121.223 -0.102 0.000 2.276 25 L HA 0.110 4.450 4.340 -0.000 0.000 0.286 25 L C 0.560 177.361 176.870 -0.115 0.000 1.061 25 L CA 0.224 55.043 54.840 -0.035 0.000 0.807 25 L CB 1.311 43.422 42.059 0.087 0.000 1.177 25 L HN 0.639 nan 8.230 nan 0.000 0.429 26 D N 4.658 125.009 120.400 -0.081 0.000 2.541 26 D HA 0.160 4.800 4.640 -0.000 0.000 0.231 26 D C -0.280 176.009 176.300 -0.017 0.000 1.163 26 D CA 0.222 54.172 54.000 -0.084 0.000 1.077 26 D CB 0.106 40.862 40.800 -0.073 0.000 1.110 26 D HN 0.141 nan 8.370 nan 0.000 0.499 27 I N 0.878 121.473 120.570 0.041 0.000 2.994 27 I HA 0.314 4.484 4.170 -0.000 0.000 0.306 27 I C 0.590 176.804 176.117 0.162 0.000 1.195 27 I CA -1.170 60.178 61.300 0.080 0.000 1.001 27 I CB 1.292 39.332 38.000 0.067 0.000 1.244 27 I HN 0.069 nan 8.210 nan 0.000 0.437 28 A N 2.585 125.442 122.820 0.061 0.000 2.455 28 A HA 0.233 4.553 4.320 -0.000 0.000 0.244 28 A C 1.174 178.707 177.584 -0.084 0.000 1.099 28 A CA 0.483 52.524 52.037 0.007 0.000 0.786 28 A CB -0.198 18.790 19.000 -0.020 0.000 1.051 28 A HN 0.832 nan 8.150 nan 0.000 0.508 29 T N 0.112 114.556 114.554 -0.184 0.000 3.007 29 T HA 0.178 4.528 4.350 -0.000 0.000 0.270 29 T C 0.945 175.551 174.700 -0.157 0.000 1.107 29 T CA 1.456 63.378 62.100 -0.295 0.000 1.118 29 T CB -0.071 68.653 68.868 -0.240 0.000 0.889 29 T HN 1.125 nan 8.240 nan 0.000 0.506 30 G N 1.106 109.851 108.800 -0.091 0.000 4.142 30 G HA2 0.480 4.440 3.960 -0.000 0.000 0.310 30 G HA3 0.480 4.440 3.960 -0.000 0.000 0.310 30 G C -0.995 173.881 174.900 -0.040 0.000 1.384 30 G CA -0.296 44.770 45.100 -0.058 0.000 0.838 30 G HN 0.034 nan 8.290 nan 0.000 0.512 31 E N 0.762 120.942 120.200 -0.033 0.000 2.356 31 E HA 0.463 4.813 4.350 -0.000 0.000 0.275 31 E C -0.894 175.684 176.600 -0.036 0.000 0.904 31 E CA -0.443 55.937 56.400 -0.032 0.000 0.757 31 E CB 2.163 31.846 29.700 -0.029 0.000 1.232 31 E HN 0.107 nan 8.360 nan 0.000 0.442 32 T N 2.170 116.693 114.554 -0.050 0.000 2.728 32 T HA 0.325 4.675 4.350 -0.000 0.000 0.296 32 T C 0.203 174.832 174.700 -0.118 0.000 0.940 32 T CA -0.527 61.533 62.100 -0.068 0.000 1.013 32 T CB 0.397 69.228 68.868 -0.062 0.000 0.912 32 T HN 0.292 nan 8.240 nan 0.000 0.484 33 V N 1.704 121.517 119.914 -0.168 0.000 2.509 33 V HA 0.563 4.683 4.120 -0.000 0.000 0.284 33 V C -0.071 175.742 176.094 -0.469 0.000 1.047 33 V CA -0.906 61.188 62.300 -0.344 0.000 0.952 33 V CB 1.107 32.662 31.823 -0.447 0.000 0.988 33 V HN 0.801 nan 8.190 nan 0.000 0.469 34 E N 3.726 123.630 120.200 -0.493 0.000 2.129 34 E HA 0.478 4.828 4.350 -0.000 0.000 0.268 34 E C -1.678 174.653 176.600 -0.449 0.000 0.900 34 E CA -0.337 55.837 56.400 -0.376 0.000 0.755 34 E CB 1.673 31.255 29.700 -0.195 0.000 1.117 34 E HN 0.687 nan 8.360 nan 0.000 0.410 35 F N 1.604 121.493 119.950 -0.101 0.000 2.293 35 F HA 0.312 4.839 4.527 -0.000 0.000 0.370 35 F C 0.730 176.458 175.800 -0.120 0.000 1.090 35 F CA -0.716 57.221 58.000 -0.106 0.000 1.133 35 F CB 1.343 40.230 39.000 -0.190 0.000 1.360 35 F HN 0.548 nan 8.300 nan 0.000 0.489 36 A N 1.905 124.767 122.820 0.069 0.000 2.577 36 A HA 0.339 4.659 4.320 -0.000 0.000 0.280 36 A C 0.834 178.416 177.584 -0.002 0.000 1.331 36 A CA -0.122 51.929 52.037 0.025 0.000 0.935 36 A CB -0.476 18.530 19.000 0.009 0.000 1.082 36 A HN 0.582 nan 8.150 nan 0.000 0.525 37 E N -0.569 119.601 120.200 -0.050 0.000 2.499 37 E HA 0.185 4.535 4.350 -0.000 0.000 0.199 37 E C 0.160 176.670 176.600 -0.151 0.000 1.016 37 E CA -0.216 55.981 56.400 -0.337 0.000 0.933 37 E CB 0.420 29.761 29.700 -0.599 0.000 1.050 37 E HN 0.231 nan 8.360 nan 0.000 0.462 38 V N 1.952 121.901 119.914 0.058 0.000 2.788 38 V HA -0.020 4.100 4.120 -0.000 0.000 0.307 38 V C 0.481 176.727 176.094 0.255 0.000 1.069 38 V CA 0.388 62.779 62.300 0.151 0.000 1.173 38 V CB 0.384 32.264 31.823 0.095 0.000 0.925 38 V HN 0.456 nan 8.190 nan 0.000 0.492 39 L N 4.715 126.101 121.223 0.271 0.000 3.110 39 L HA 0.666 5.006 4.340 -0.000 0.000 0.266 39 L C -0.039 176.930 176.870 0.165 0.000 1.257 39 L CA 0.012 55.005 54.840 0.254 0.000 1.038 39 L CB -0.032 42.197 42.059 0.283 0.000 1.395 39 L HN 0.649 nan 8.230 nan 0.000 0.566 40 M N 1.530 121.224 119.600 0.155 0.000 2.738 40 M HA 0.364 4.844 4.480 -0.000 0.000 0.260 40 M C -2.416 173.975 176.300 0.151 0.000 0.899 40 M CA -0.268 55.115 55.300 0.139 0.000 0.838 40 M CB 2.201 34.891 32.600 0.150 0.000 1.755 40 M HN 0.003 nan 8.290 nan 0.000 0.584 41 I N 1.465 122.112 120.570 0.128 0.000 2.769 41 I HA 0.589 4.759 4.170 -0.000 0.000 0.298 41 I C 0.573 176.743 176.117 0.088 0.000 1.128 41 I CA -0.372 61.006 61.300 0.130 0.000 1.031 41 I CB 1.337 39.387 38.000 0.084 0.000 1.235 41 I HN 0.926 nan 8.210 nan 0.000 0.423 42 A N 5.261 128.137 122.820 0.093 0.000 1.858 42 A HA 0.076 4.396 4.320 -0.000 0.000 0.215 42 A C 0.964 178.509 177.584 -0.065 0.000 1.320 42 A CA 1.425 53.405 52.037 -0.096 0.000 0.601 42 A CB -0.696 18.223 19.000 -0.135 0.000 0.976 42 A HN 1.050 nan 8.150 nan 0.000 0.470 43 N N -1.469 117.217 118.700 -0.023 0.000 2.715 43 N HA -0.247 4.493 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 1.528 54.569 53.050 -0.015 0.000 0.899 43 N CB -1.431 37.057 38.487 0.002 0.000 0.775 43 N HN 0.953 nan 8.380 nan 0.000 0.716 44 G N -0.377 108.410 108.800 -0.022 0.000 2.476 44 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.218 44 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.218 44 G C 0.526 175.405 174.900 -0.034 0.000 1.164 44 G CA 1.545 46.630 45.100 -0.025 0.000 0.768 44 G HN 0.816 nan 8.290 nan 0.000 0.560 45 E N 1.211 121.395 120.200 -0.027 0.000 2.182 45 E HA 0.208 4.558 4.350 -0.000 0.000 0.258 45 E C -0.484 176.098 176.600 -0.029 0.000 0.879 45 E CA -0.496 55.887 56.400 -0.028 0.000 0.754 45 E CB 1.066 30.757 29.700 -0.015 0.000 1.162 45 E HN 0.611 nan 8.360 nan 0.000 0.419 46 E N 2.056 122.226 120.200 -0.049 0.000 2.672 46 E HA 0.002 4.352 4.350 -0.000 0.000 0.234 46 E C -0.069 176.529 176.600 -0.004 0.000 1.162 46 E CA -0.076 56.298 56.400 -0.044 0.000 0.952 46 E CB -0.080 29.581 29.700 -0.064 0.000 0.987 46 E HN 0.024 nan 8.360 nan 0.000 0.507 47 V N 5.184 125.107 119.914 0.015 0.000 2.180 47 V HA -0.069 4.051 4.120 -0.000 0.000 0.238 47 V C 0.629 176.749 176.094 0.043 0.000 1.337 47 V CA 0.032 62.349 62.300 0.028 0.000 1.338 47 V CB -1.496 30.348 31.823 0.036 0.000 1.431 47 V HN 0.589 nan 8.190 nan 0.000 0.498 48 K N 3.657 124.077 120.400 0.034 0.000 2.379 48 K HA 0.442 4.762 4.320 -0.000 0.000 0.284 48 K C -0.192 176.428 176.600 0.034 0.000 1.044 48 K CA -0.541 55.770 56.287 0.040 0.000 0.974 48 K CB 0.705 33.222 32.500 0.028 0.000 0.962 48 K HN 0.537 nan 8.250 nan 0.000 0.474 49 I N 0.679 121.273 120.570 0.041 0.000 2.421 49 I HA 0.220 4.390 4.170 -0.000 0.000 0.291 49 I C 1.103 177.217 176.117 -0.006 0.000 1.089 49 I CA -0.067 61.247 61.300 0.024 0.000 1.354 49 I CB 1.105 39.129 38.000 0.040 0.000 1.413 49 I HN 0.794 nan 8.210 nan 0.000 0.513 50 G N 5.610 114.404 108.800 -0.010 0.000 2.422 50 G HA2 0.073 4.033 3.960 -0.000 0.000 0.218 50 G HA3 0.073 4.033 3.960 -0.000 0.000 0.218 50 G C 0.665 175.538 174.900 -0.046 0.000 1.140 50 G CA 0.922 46.010 45.100 -0.021 0.000 0.775 50 G HN 0.794 nan 8.290 nan 0.000 0.545 51 V N -3.550 116.328 119.914 -0.060 0.000 2.815 51 V HA 0.657 4.777 4.120 -0.000 0.000 0.314 51 V C -2.769 173.207 176.094 -0.197 0.000 1.064 51 V CA -3.307 58.929 62.300 -0.106 0.000 0.952 51 V CB 1.835 33.612 31.823 -0.077 0.000 1.020 51 V HN -0.120 nan 8.190 nan 0.000 0.439 52 P HA -0.004 nan 4.420 nan 0.000 0.255 52 P C -0.483 176.283 177.300 -0.889 0.000 1.141 52 P CA 0.900 63.480 63.100 -0.867 0.000 0.767 52 P CB -0.566 30.515 31.700 -1.031 0.000 0.726 53 F N -0.643 119.331 119.950 0.040 0.000 2.174 53 F HA -0.259 4.268 4.527 -0.000 0.000 0.316 53 F C 0.401 176.227 175.800 0.043 0.000 0.129 53 F CA -0.156 57.874 58.000 0.050 0.000 0.907 53 F CB -1.514 37.521 39.000 0.059 0.000 4.109 53 F HN 0.252 nan 8.300 nan 0.000 0.156 54 V N 1.278 121.354 119.914 0.270 0.000 2.823 54 V HA 0.462 4.582 4.120 -0.000 0.000 0.312 54 V C 0.265 176.445 176.094 0.143 0.000 1.072 54 V CA 0.008 62.399 62.300 0.150 0.000 0.937 54 V CB 1.636 33.526 31.823 0.111 0.000 1.013 54 V HN 0.838 nan 8.190 nan 0.000 0.430 55 D N 4.059 124.519 120.400 0.099 0.000 2.240 55 D HA -0.067 4.573 4.640 -0.000 0.000 0.204 55 D C 1.399 177.742 176.300 0.071 0.000 1.018 55 D CA 1.725 55.775 54.000 0.082 0.000 0.887 55 D CB -1.003 39.830 40.800 0.056 0.000 1.087 55 D HN 0.754 nan 8.370 nan 0.000 0.464 56 G N -0.717 108.116 108.800 0.054 0.000 2.466 56 G HA2 0.303 4.263 3.960 -0.000 0.000 0.204 56 G HA3 0.303 4.263 3.960 -0.000 0.000 0.204 56 G C 0.761 175.688 174.900 0.045 0.000 1.600 56 G CA 0.276 45.401 45.100 0.041 0.000 1.038 56 G HN 1.074 nan 8.290 nan 0.000 0.515 57 G N -2.264 106.556 108.800 0.034 0.000 2.349 57 G HA2 0.168 4.128 3.960 -0.000 0.000 0.223 57 G HA3 0.168 4.128 3.960 -0.000 0.000 0.223 57 G C -0.226 174.687 174.900 0.021 0.000 0.736 57 G CA 0.238 45.357 45.100 0.031 0.000 1.073 57 G HN 1.644 nan 8.290 nan 0.000 0.308 58 V N 6.087 126.002 119.914 0.002 0.000 2.260 58 V HA 0.478 4.598 4.120 -0.000 0.000 0.263 58 V C 0.849 176.922 176.094 -0.036 0.000 1.036 58 V CA -1.201 61.091 62.300 -0.013 0.000 0.874 58 V CB 0.027 31.838 31.823 -0.020 0.000 1.116 58 V HN 0.611 nan 8.190 nan 0.000 0.454 59 I N 5.466 126.007 120.570 -0.048 0.000 2.828 59 I HA 0.063 4.233 4.170 -0.000 0.000 0.292 59 I C 0.698 176.766 176.117 -0.083 0.000 1.206 59 I CA 0.831 62.080 61.300 -0.086 0.000 1.420 59 I CB -0.008 37.871 38.000 -0.202 0.000 1.368 59 I HN 0.426 nan 8.210 nan 0.000 0.556 60 K N 5.457 125.812 120.400 -0.076 0.000 2.118 60 K HA 0.886 5.206 4.320 -0.000 0.000 0.254 60 K C -0.561 176.007 176.600 -0.054 0.000 0.961 60 K CA -0.788 55.445 56.287 -0.089 0.000 0.876 60 K CB 2.138 34.593 32.500 -0.075 0.000 1.077 60 K HN 0.748 nan 8.250 nan 0.000 0.440 61 A N 1.409 124.196 122.820 -0.055 0.000 2.606 61 A HA 0.447 4.767 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 1.736 20.795 19.000 0.099 0.000 1.284 61 A HN 0.649 nan 8.150 nan 0.000 0.408 62 E N 0.393 120.602 120.200 0.016 0.000 2.171 62 E HA 0.501 4.851 4.350 -0.000 0.000 0.271 62 E C -0.502 176.118 176.600 0.033 0.000 0.916 62 E CA -0.523 55.883 56.400 0.008 0.000 0.774 62 E CB 1.541 31.241 29.700 0.000 0.000 1.128 62 E HN 1.179 nan 8.360 nan 0.000 0.403 63 V N 3.075 123.005 119.914 0.028 0.000 2.390 63 V HA 0.184 4.304 4.120 -0.000 0.000 0.260 63 V C 0.217 176.314 176.094 0.005 0.000 1.043 63 V CA -0.613 61.716 62.300 0.048 0.000 1.047 63 V CB 0.334 32.193 31.823 0.060 0.000 1.066 63 V HN 0.478 nan 8.190 nan 0.000 0.481 64 V N 4.843 124.774 119.914 0.030 0.000 2.052 64 V HA 0.647 4.767 4.120 -0.000 0.000 0.281 64 V C 1.069 177.156 176.094 -0.013 0.000 1.668 64 V CA 0.371 62.678 62.300 0.011 0.000 1.621 64 V CB -1.691 30.156 31.823 0.040 0.000 1.488 64 V HN 1.903 nan 8.190 nan 0.000 0.513 65 A N 1.110 123.872 122.820 -0.098 0.000 2.454 65 A HA -0.088 4.232 4.320 -0.000 0.000 0.685 65 A C 0.066 177.567 177.584 -0.139 0.000 0.152 65 A CA 0.074 52.001 52.037 -0.183 0.000 0.038 65 A CB -0.764 18.180 19.000 -0.093 0.000 3.970 65 A HN 0.720 nan 8.150 nan 0.000 0.548 66 H N 0.251 119.233 119.070 -0.146 0.000 3.047 66 H HA 0.877 5.433 4.556 -0.000 0.000 0.253 66 H C 0.949 175.991 175.328 -0.476 0.000 1.587 66 H CA -0.142 55.743 56.048 -0.272 0.000 1.652 66 H CB 0.625 30.333 29.762 -0.089 0.000 1.618 66 H HN 2.164 nan 8.280 nan 0.000 0.956 67 G N -0.721 107.861 108.800 -0.363 0.000 2.321 67 G HA2 0.253 4.213 3.960 -0.000 0.000 0.298 67 G HA3 0.253 4.213 3.960 -0.000 0.000 0.298 67 G C -1.502 173.279 174.900 -0.198 0.000 1.385 67 G CA -0.985 43.884 45.100 -0.384 0.000 0.856 67 G HN 0.332 nan 8.290 nan 0.000 0.584 68 R N 0.086 120.569 120.500 -0.027 0.000 2.343 68 R HA 0.573 4.913 4.340 -0.000 0.000 0.320 68 R C 0.824 177.176 176.300 0.086 0.000 0.956 68 R CA -0.090 55.904 56.100 -0.177 0.000 0.836 68 R CB 1.630 31.613 30.300 -0.528 0.000 1.151 68 R HN 0.866 nan 8.270 nan 0.000 0.450 69 G N 2.016 110.854 108.800 0.064 0.000 2.716 69 G HA2 0.051 4.011 3.960 -0.000 0.000 0.251 69 G HA3 0.051 4.011 3.960 -0.000 0.000 0.251 69 G C 0.049 174.874 174.900 -0.125 0.000 1.224 69 G CA -0.418 44.626 45.100 -0.093 0.000 0.891 69 G HN 0.532 nan 8.290 nan 0.000 0.561 70 E N -0.508 119.619 120.200 -0.123 0.000 2.570 70 E HA 0.189 4.539 4.350 -0.000 0.000 0.263 70 E C 0.309 176.851 176.600 -0.097 0.000 1.390 70 E CA -0.223 56.120 56.400 -0.096 0.000 1.115 70 E CB 0.187 29.840 29.700 -0.079 0.000 0.970 70 E HN 0.543 nan 8.360 nan 0.000 0.545 71 K N -0.623 119.736 120.400 -0.069 0.000 2.110 71 K HA 0.527 4.847 4.320 -0.000 0.000 0.263 71 K C -1.264 175.325 176.600 -0.019 0.000 0.975 71 K CA -0.776 55.479 56.287 -0.054 0.000 0.895 71 K CB 1.271 33.744 32.500 -0.045 0.000 1.060 71 K HN 0.484 nan 8.250 nan 0.000 0.448 72 V N 0.860 120.782 119.914 0.014 0.000 2.567 72 V HA 0.461 4.581 4.120 -0.000 0.000 0.298 72 V C -0.873 175.247 176.094 0.043 0.000 1.047 72 V CA -1.103 61.221 62.300 0.039 0.000 0.880 72 V CB 1.242 33.115 31.823 0.084 0.000 1.009 72 V HN 0.698 nan 8.190 nan 0.000 0.429 73 K N 4.602 125.014 120.400 0.020 0.000 2.298 73 K HA 0.605 4.925 4.320 -0.000 0.000 0.280 73 K C -0.795 175.814 176.600 0.015 0.000 1.032 73 K CA -0.192 56.103 56.287 0.014 0.000 0.958 73 K CB 2.108 34.608 32.500 -0.000 0.000 0.978 73 K HN 0.717 nan 8.250 nan 0.000 0.472 74 I N 3.413 123.991 120.570 0.014 0.000 2.437 74 I HA 0.113 4.283 4.170 -0.000 0.000 0.279 74 I C -0.471 175.647 176.117 0.001 0.000 1.028 74 I CA -0.893 60.412 61.300 0.009 0.000 1.142 74 I CB 1.536 39.543 38.000 0.012 0.000 1.266 74 I HN 0.154 nan 8.210 nan 0.000 0.461 75 V N 6.140 126.054 119.914 -0.000 0.000 2.617 75 V HA 0.440 4.560 4.120 -0.000 0.000 0.298 75 V C 0.245 176.338 176.094 -0.001 0.000 1.048 75 V CA -0.734 61.563 62.300 -0.004 0.000 0.964 75 V CB 1.561 33.385 31.823 0.002 0.000 1.004 75 V HN 0.517 nan 8.190 nan 0.000 0.466 76 K N 3.989 124.363 120.400 -0.044 0.000 2.646 76 K HA 0.367 4.687 4.320 -0.000 0.000 0.210 76 K C -1.406 175.091 176.600 -0.171 0.000 1.020 76 K CA -0.089 56.140 56.287 -0.097 0.000 1.040 76 K CB 1.597 33.977 32.500 -0.201 0.000 1.253 76 K HN 0.640 nan 8.250 nan 0.000 0.532 77 F N 1.824 121.691 119.950 -0.138 0.000 2.404 77 F HA 0.331 4.858 4.527 -0.000 0.000 0.354 77 F C 0.535 176.331 175.800 -0.007 0.000 1.122 77 F CA -0.816 57.120 58.000 -0.107 0.000 1.080 77 F CB 0.897 39.861 39.000 -0.061 0.000 1.131 77 F HN 0.236 nan 8.300 nan 0.000 0.471 78 R N 6.324 126.564 120.500 -0.434 0.000 2.790 78 R HA 0.299 4.639 4.340 -0.000 0.000 0.274 78 R C -0.258 175.820 176.300 -0.369 0.000 1.334 78 R CA -0.869 55.129 56.100 -0.170 0.000 1.543 78 R CB 0.007 30.381 30.300 0.123 0.000 1.154 78 R HN 0.765 nan 8.270 nan 0.000 0.601 79 R N 1.330 121.658 120.500 -0.286 0.000 2.655 79 R HA -0.154 4.186 4.340 -0.000 0.000 0.266 79 R C 0.353 176.627 176.300 -0.044 0.000 0.981 79 R CA 0.682 56.745 56.100 -0.062 0.000 1.098 79 R CB 0.081 30.551 30.300 0.282 0.000 0.928 79 R HN 0.720 nan 8.270 nan 0.000 0.425 80 R N -1.372 119.132 120.500 0.007 0.000 3.961 80 R HA -0.230 4.110 4.340 -0.000 0.000 0.457 80 R C -0.380 175.909 176.300 -0.019 0.000 0.854 80 R CA 2.185 58.291 56.100 0.010 0.000 1.601 80 R CB -0.533 29.778 30.300 0.019 0.000 2.259 80 R HN 0.747 nan 8.270 nan 0.000 0.486 81 K N -1.373 118.996 120.400 -0.051 0.000 2.583 81 K HA 0.225 4.545 4.320 -0.000 0.000 0.263 81 K C 0.599 177.219 176.600 0.034 0.000 1.038 81 K CA -0.353 55.925 56.287 -0.015 0.000 1.031 81 K CB 0.086 32.585 32.500 -0.002 0.000 1.399 81 K HN 0.074 nan 8.250 nan 0.000 0.531 82 H N -0.932 118.110 119.070 -0.046 0.000 2.705 82 H HA 0.163 4.719 4.556 -0.000 0.000 0.269 82 H C -0.738 174.584 175.328 -0.010 0.000 0.998 82 H CA -0.382 55.645 56.048 -0.034 0.000 1.193 82 H CB -0.105 29.655 29.762 -0.002 0.000 1.485 82 H HN 0.391 nan 8.280 nan 0.000 0.521 83 Y N 2.062 122.307 120.300 -0.093 0.000 2.569 83 Y HA 0.240 4.790 4.550 -0.000 0.000 0.332 83 Y C 0.104 175.876 175.900 -0.213 0.000 1.120 83 Y CA -0.072 57.944 58.100 -0.140 0.000 1.416 83 Y CB 0.183 38.575 38.460 -0.113 0.000 1.210 83 Y HN -0.005 nan 8.280 nan 0.000 0.528 84 R N 6.657 126.836 120.500 -0.535 0.000 2.523 84 R HA 0.324 4.664 4.340 -0.000 0.000 0.278 84 R C -2.087 173.974 176.300 -0.399 0.000 1.150 84 R CA -0.621 55.211 56.100 -0.447 0.000 0.987 84 R CB 1.457 31.651 30.300 -0.177 0.000 1.232 84 R HN 0.798 nan 8.270 nan 0.000 0.424 85 K N 2.860 123.022 120.400 -0.396 0.000 2.502 85 K HA 0.385 4.705 4.320 -0.000 0.000 0.257 85 K C -1.228 175.306 176.600 -0.110 0.000 0.938 85 K CA -0.782 55.371 56.287 -0.223 0.000 0.819 85 K CB 2.735 35.102 32.500 -0.221 0.000 1.333 85 K HN 0.492 nan 8.250 nan 0.000 0.434 86 Q N 1.527 121.293 119.800 -0.057 0.000 2.347 86 Q HA 0.360 4.700 4.340 -0.000 0.000 0.271 86 Q C -1.661 174.334 176.000 -0.008 0.000 1.064 86 Q CA -0.690 55.097 55.803 -0.026 0.000 0.800 86 Q CB 3.000 31.726 28.738 -0.020 0.000 1.304 86 Q HN 0.408 nan 8.270 nan 0.000 0.438 87 Q N 0.948 120.751 119.800 0.004 0.000 2.327 87 Q HA 0.633 4.973 4.340 -0.000 0.000 0.265 87 Q C -1.339 174.681 176.000 0.033 0.000 0.993 87 Q CA -0.544 55.271 55.803 0.020 0.000 0.885 87 Q CB 1.723 30.477 28.738 0.026 0.000 1.379 87 Q HN 0.820 nan 8.270 nan 0.000 0.408 88 G N 1.167 109.992 108.800 0.042 0.000 2.511 88 G HA2 0.588 4.548 3.960 -0.000 0.000 0.316 88 G HA3 0.588 4.548 3.960 -0.000 0.000 0.316 88 G C -1.476 173.497 174.900 0.120 0.000 1.210 88 G CA -0.059 45.075 45.100 0.056 0.000 0.969 88 G HN 0.693 nan 8.290 nan 0.000 0.492 89 H N -1.537 117.525 119.070 -0.014 0.000 3.079 89 H HA 0.533 5.090 4.556 -0.000 0.000 0.356 89 H C 0.373 175.680 175.328 -0.036 0.000 1.221 89 H CA -0.783 55.256 56.048 -0.014 0.000 1.185 89 H CB 1.589 31.351 29.762 -0.000 0.000 1.882 89 H HN 0.393 nan 8.280 nan 0.000 0.543 90 R N 1.662 121.729 120.500 -0.722 0.000 2.568 90 R HA 0.114 4.454 4.340 -0.000 0.000 0.254 90 R C -0.369 175.567 176.300 -0.606 0.000 0.925 90 R CA -0.093 55.696 56.100 -0.519 0.000 1.025 90 R CB 0.665 30.751 30.300 -0.356 0.000 1.428 90 R HN 0.714 nan 8.270 nan 0.000 0.573 91 Q N -0.810 118.436 119.800 -0.924 0.000 0.317 91 Q HA -0.247 4.093 4.340 -0.000 0.000 0.301 91 Q C -1.548 174.322 176.000 -0.215 0.000 1.090 91 Q CA 1.171 56.788 55.803 -0.311 0.000 0.217 91 Q CB -0.429 28.311 28.738 0.003 0.000 5.644 91 Q HN 0.225 nan 8.270 nan 0.000 0.298 92 W N 0.656 122.000 121.300 0.073 0.000 2.902 92 W HA 0.767 5.427 4.660 0.000 0.000 0.346 92 W C -0.603 176.054 176.519 0.231 0.000 1.139 92 W CA 0.003 57.412 57.345 0.106 0.000 1.139 92 W CB 1.430 30.898 29.460 0.013 0.000 1.439 92 W HN 0.613 nan 8.180 nan 0.000 0.558 93 F N -0.031 120.087 119.950 0.280 0.000 2.669 93 F HA 0.647 5.174 4.527 0.000 0.000 0.315 93 F C -0.942 174.960 175.800 0.170 0.000 1.109 93 F CA -1.012 57.087 58.000 0.165 0.000 1.028 93 F CB 0.640 39.700 39.000 0.100 0.000 1.287 93 F HN 0.241 nan 8.300 nan 0.000 0.452 94 T N 0.098 114.698 114.554 0.077 0.000 2.885 94 T HA 0.631 4.981 4.350 -0.000 0.000 0.285 94 T C -1.358 173.456 174.700 0.190 0.000 1.019 94 T CA -0.723 61.413 62.100 0.060 0.000 1.010 94 T CB 2.228 71.127 68.868 0.052 0.000 1.022 94 T HN 0.628 nan 8.240 nan 0.000 0.466 95 D N 1.220 121.725 120.400 0.175 0.000 2.248 95 D HA 0.571 5.211 4.640 -0.000 0.000 0.246 95 D C -0.310 176.077 176.300 0.144 0.000 1.027 95 D CA -0.318 53.790 54.000 0.181 0.000 0.853 95 D CB 2.214 43.122 40.800 0.180 0.000 1.243 95 D HN 0.675 nan 8.370 nan 0.000 0.462 96 V N -0.748 119.247 119.914 0.135 0.000 2.789 96 V HA 0.455 4.575 4.120 -0.000 0.000 0.311 96 V C 0.672 176.820 176.094 0.091 0.000 1.073 96 V CA -0.873 61.504 62.300 0.127 0.000 0.921 96 V CB 2.525 34.467 31.823 0.198 0.000 1.009 96 V HN 0.467 nan 8.190 nan 0.000 0.426 97 K N 1.655 122.096 120.400 0.068 0.000 2.334 97 K HA 0.419 4.739 4.320 -0.000 0.000 0.195 97 K C -0.250 176.374 176.600 0.040 0.000 1.045 97 K CA 0.043 56.357 56.287 0.046 0.000 1.004 97 K CB 0.054 32.573 32.500 0.032 0.000 0.837 97 K HN 0.729 nan 8.250 nan 0.000 0.510 98 I N 1.182 121.779 120.570 0.045 0.000 8.603 98 I HA -0.267 3.903 4.170 -0.000 0.000 0.126 98 I C 0.015 176.137 176.117 0.008 0.000 1.853 98 I CA 1.219 62.534 61.300 0.025 0.000 2.050 98 I CB -0.741 37.274 38.000 0.024 0.000 3.850 98 I HN 0.405 nan 8.210 nan 0.000 0.173 99 T N 1.083 115.633 114.554 -0.005 0.000 3.488 99 T HA 0.488 4.838 4.350 -0.000 0.000 0.312 99 T C 0.894 175.584 174.700 -0.016 0.000 0.931 99 T CA 0.023 62.118 62.100 -0.007 0.000 0.982 99 T CB 0.386 69.250 68.868 -0.007 0.000 1.198 99 T HN 0.865 nan 8.240 nan 0.000 0.545 100 G N 2.366 111.149 108.800 -0.027 0.000 2.568 100 G HA2 0.436 4.396 3.960 -0.000 0.000 0.212 100 G HA3 0.436 4.396 3.960 -0.000 0.000 0.212 100 G C 0.277 175.163 174.900 -0.023 0.000 1.821 100 G CA -0.296 44.783 45.100 -0.034 0.000 0.904 100 G HN 0.514 nan 8.290 nan 0.000 0.566 101 I N 1.231 121.782 120.570 -0.031 0.000 7.450 101 I HA -0.162 4.008 4.170 -0.000 0.000 0.126 101 I C 0.333 176.450 176.117 0.001 0.000 1.700 101 I CA 0.641 61.935 61.300 -0.010 0.000 2.278 101 I CB -2.522 35.483 38.000 0.008 0.000 3.393 101 I HN 0.475 nan 8.210 nan 0.000 0.236 102 S N 2.560 118.261 115.700 0.001 0.000 2.638 102 S HA 0.973 5.443 4.470 -0.000 0.000 0.302 102 S C -0.056 174.553 174.600 0.015 0.000 1.096 102 S CA -0.234 57.969 58.200 0.006 0.000 0.953 102 S CB 2.874 66.073 63.200 -0.002 0.000 1.107 102 S HN 0.976 nan 8.310 nan 0.000 0.503 103 A N 0.000 122.829 122.820 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 52.049 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