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 3i3t_1_H DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRG 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 0.000 1 M C 0.000 176.232 176.300 -0.113 0.000 0.000 1 M CA 0.000 55.254 55.300 -0.076 0.000 0.000 1 M CB 0.000 32.554 32.600 -0.077 0.000 0.000 2 Q N 3.790 123.497 119.800 -0.155 0.000 2.333 2 Q HA 0.842 5.182 4.340 0.000 0.000 0.265 2 Q C -1.002 174.762 176.000 -0.393 0.000 0.989 2 Q CA -0.830 54.813 55.803 -0.266 0.000 0.842 2 Q CB 2.197 30.762 28.738 -0.288 0.000 1.262 2 Q HN 0.753 nan 8.270 nan 0.000 0.451 3 I N -1.641 118.683 120.570 -0.410 0.000 2.910 3 I HA 0.705 4.875 4.170 0.000 0.000 0.310 3 I C -1.238 174.552 176.117 -0.545 0.000 1.043 3 I CA -1.392 59.665 61.300 -0.405 0.000 1.053 3 I CB 1.466 39.352 38.000 -0.191 0.000 1.242 3 I HN 0.410 nan 8.210 nan 0.000 0.452 4 F N 2.298 122.229 119.950 -0.033 0.000 2.508 4 F HA 0.671 5.198 4.527 0.000 0.000 0.325 4 F C -0.244 175.519 175.800 -0.062 0.000 1.090 4 F CA -0.872 57.103 58.000 -0.040 0.000 0.945 4 F CB 2.153 41.130 39.000 -0.037 0.000 1.156 4 F HN 0.105 nan 8.300 nan 0.000 0.463 5 V N 2.836 122.829 119.914 0.131 0.000 2.444 5 V HA 0.336 4.456 4.120 0.000 0.000 0.294 5 V C -0.328 175.780 176.094 0.024 0.000 1.022 5 V CA -1.226 61.096 62.300 0.037 0.000 0.850 5 V CB 1.642 33.477 31.823 0.020 0.000 0.992 5 V HN 0.607 nan 8.190 nan 0.000 0.426 6 K N 3.269 123.644 120.400 -0.042 0.000 2.276 6 K HA 0.497 4.817 4.320 0.000 0.000 0.285 6 K C 0.502 177.118 176.600 0.027 0.000 1.062 6 K CA -0.231 56.046 56.287 -0.016 0.000 0.918 6 K CB 0.967 33.442 32.500 -0.042 0.000 1.055 6 K HN 0.946 nan 8.250 nan 0.000 0.477 7 T N 0.439 115.011 114.554 0.031 0.000 2.888 7 T HA 0.164 4.514 4.350 0.000 0.000 0.283 7 T C 1.287 176.009 174.700 0.037 0.000 1.013 7 T CA -0.892 61.228 62.100 0.033 0.000 0.938 7 T CB 0.395 69.278 68.868 0.026 0.000 1.298 7 T HN 0.265 nan 8.240 nan 0.000 0.580 8 L N 1.319 122.560 121.223 0.030 0.000 2.081 8 L HA -0.019 4.321 4.340 0.000 0.000 0.212 8 L C 2.911 179.795 176.870 0.023 0.000 1.080 8 L CA 2.493 57.349 54.840 0.027 0.000 0.754 8 L CB -1.679 40.392 42.059 0.020 0.000 0.893 8 L HN 1.065 nan 8.230 nan 0.000 0.433 9 T N -4.768 109.798 114.554 0.020 0.000 3.107 9 T HA 0.382 4.732 4.350 0.000 0.000 0.249 9 T C 1.480 176.190 174.700 0.017 0.000 1.096 9 T CA 0.552 62.662 62.100 0.016 0.000 1.012 9 T CB 0.329 69.205 68.868 0.012 0.000 0.977 9 T HN 0.437 nan 8.240 nan 0.000 0.527 10 G N 1.317 110.131 108.800 0.023 0.000 2.258 10 G HA2 -0.268 3.692 3.960 0.000 0.000 0.233 10 G HA3 -0.268 3.692 3.960 0.000 0.000 0.233 10 G C 0.061 174.970 174.900 0.014 0.000 1.006 10 G CA 0.057 45.170 45.100 0.022 0.000 0.620 10 G HN 0.823 nan 8.290 nan 0.000 0.511 11 K N 1.891 122.298 120.400 0.013 0.000 2.448 11 K HA 0.464 4.784 4.320 0.000 0.000 0.278 11 K C 0.038 176.647 176.600 0.015 0.000 1.009 11 K CA 0.658 56.951 56.287 0.010 0.000 0.995 11 K CB 0.263 32.771 32.500 0.014 0.000 0.917 11 K HN 0.125 nan 8.250 nan 0.000 0.481 12 T N 5.566 120.127 114.554 0.011 0.000 2.799 12 T HA 0.331 4.681 4.350 0.000 0.000 0.286 12 T C 0.175 174.923 174.700 0.081 0.000 0.973 12 T CA -0.701 61.418 62.100 0.031 0.000 1.035 12 T CB 0.186 69.042 68.868 -0.021 0.000 0.932 12 T HN 0.568 nan 8.240 nan 0.000 0.469 13 I N -0.013 120.618 120.570 0.103 0.000 2.577 13 I HA 0.671 4.842 4.170 0.000 0.000 0.305 13 I C -0.314 175.902 176.117 0.165 0.000 0.986 13 I CA -0.751 60.614 61.300 0.107 0.000 1.189 13 I CB 1.602 39.633 38.000 0.052 0.000 1.355 13 I HN 0.326 nan 8.210 nan 0.000 0.476 14 T N 6.365 120.982 114.554 0.104 0.000 2.771 14 T HA 0.664 5.014 4.350 0.000 0.000 0.281 14 T C -0.194 174.459 174.700 -0.077 0.000 0.982 14 T CA -0.412 61.677 62.100 -0.019 0.000 0.978 14 T CB 1.109 69.981 68.868 0.007 0.000 0.930 14 T HN 0.399 nan 8.240 nan 0.000 0.447 15 L N 2.075 123.207 121.223 -0.152 0.000 2.333 15 L HA 0.719 5.059 4.340 0.000 0.000 0.263 15 L C -0.274 176.512 176.870 -0.140 0.000 1.014 15 L CA -1.224 53.550 54.840 -0.111 0.000 0.820 15 L CB 2.044 44.052 42.059 -0.085 0.000 1.352 15 L HN 0.429 nan 8.230 nan 0.000 0.421 16 E N 1.580 121.721 120.200 -0.097 0.000 2.129 16 E HA 0.568 4.918 4.350 0.000 0.000 0.268 16 E C -1.264 175.292 176.600 -0.075 0.000 0.900 16 E CA -0.513 55.833 56.400 -0.090 0.000 0.755 16 E CB 1.515 31.176 29.700 -0.066 0.000 1.117 16 E HN 0.411 nan 8.360 nan 0.000 0.410 17 V N 0.889 120.754 119.914 -0.081 0.000 3.102 17 V HA 0.729 4.849 4.120 0.000 0.000 0.312 17 V C -0.715 175.343 176.094 -0.059 0.000 1.135 17 V CA -1.031 61.229 62.300 -0.067 0.000 1.022 17 V CB 2.136 33.913 31.823 -0.077 0.000 1.056 17 V HN 0.463 nan 8.190 nan 0.000 0.436 18 E N 1.523 121.695 120.200 -0.047 0.000 2.221 18 E HA 0.486 4.836 4.350 0.000 0.000 0.268 18 E C -2.416 174.161 176.600 -0.040 0.000 0.933 18 E CA -2.639 53.737 56.400 -0.040 0.000 0.809 18 E CB 1.600 31.282 29.700 -0.031 0.000 1.190 18 E HN 0.452 nan 8.360 nan 0.000 0.406 19 P HA -0.022 nan 4.420 nan 0.000 0.234 19 P C 0.526 177.809 177.300 -0.029 0.000 1.162 19 P CA 1.088 64.167 63.100 -0.036 0.000 0.759 19 P CB 0.378 32.060 31.700 -0.030 0.000 0.813 20 S N -2.106 113.579 115.700 -0.026 0.000 2.540 20 S HA 0.068 4.538 4.470 0.000 0.000 0.222 20 S C 0.399 174.988 174.600 -0.018 0.000 1.008 20 S CA -0.203 57.984 58.200 -0.021 0.000 0.939 20 S CB -0.249 62.940 63.200 -0.020 0.000 0.865 20 S HN 0.147 nan 8.310 nan 0.000 0.499 21 D N 4.076 124.464 120.400 -0.021 0.000 2.531 21 D HA 0.042 4.682 4.640 0.000 0.000 0.239 21 D C 0.907 177.203 176.300 -0.008 0.000 1.144 21 D CA 0.623 54.613 54.000 -0.018 0.000 0.869 21 D CB 0.744 41.528 40.800 -0.026 0.000 1.160 21 D HN 0.358 nan 8.370 nan 0.000 0.484 22 T N -0.101 114.452 114.554 -0.002 0.000 2.640 22 T HA 0.070 4.420 4.350 0.000 0.000 0.316 22 T C 1.652 176.361 174.700 0.014 0.000 1.036 22 T CA -0.443 61.664 62.100 0.011 0.000 1.009 22 T CB 0.521 69.395 68.868 0.010 0.000 1.017 22 T HN 0.220 nan 8.240 nan 0.000 0.530 23 I N 0.724 121.312 120.570 0.030 0.000 2.716 23 I HA 0.055 4.225 4.170 0.000 0.000 0.259 23 I C 2.428 178.550 176.117 0.010 0.000 1.172 23 I CA 0.717 62.031 61.300 0.022 0.000 1.478 23 I CB -0.510 37.516 38.000 0.044 0.000 1.104 23 I HN 0.681 nan 8.210 nan 0.000 0.439 24 E N 0.587 120.794 120.200 0.012 0.000 2.085 24 E HA -0.221 4.129 4.350 0.000 0.000 0.194 24 E C 1.808 178.408 176.600 -0.000 0.000 0.994 24 E CA 1.475 57.879 56.400 0.006 0.000 0.801 24 E CB -0.494 29.211 29.700 0.007 0.000 0.743 24 E HN 0.495 nan 8.360 nan 0.000 0.453 25 N N -0.140 118.559 118.700 -0.003 0.000 2.043 25 N HA -0.177 4.563 4.740 0.000 0.000 0.193 25 N C 1.689 177.191 175.510 -0.014 0.000 1.037 25 N CA 1.693 54.737 53.050 -0.009 0.000 0.851 25 N CB -0.055 38.425 38.487 -0.012 0.000 1.027 25 N HN -0.054 nan 8.380 nan 0.000 0.422 26 V N 1.490 121.394 119.914 -0.017 0.000 2.252 26 V HA -0.291 3.829 4.120 0.000 0.000 0.249 26 V C 1.943 178.027 176.094 -0.017 0.000 1.056 26 V CA 1.736 64.021 62.300 -0.025 0.000 1.022 26 V CB -0.532 31.271 31.823 -0.033 0.000 0.641 26 V HN 0.344 nan 8.190 nan 0.000 0.445 27 K N 0.495 120.888 120.400 -0.010 0.000 2.152 27 K HA -0.152 4.168 4.320 0.000 0.000 0.206 27 K C 2.307 178.905 176.600 -0.004 0.000 1.048 27 K CA 1.459 57.743 56.287 -0.005 0.000 0.933 27 K CB -0.490 32.009 32.500 -0.000 0.000 0.721 27 K HN 0.497 nan 8.250 nan 0.000 0.447 28 A N 2.459 125.276 122.820 -0.006 0.000 1.883 28 A HA -0.209 4.111 4.320 0.000 0.000 0.217 28 A C 1.894 179.473 177.584 -0.008 0.000 1.186 28 A CA 1.563 53.596 52.037 -0.006 0.000 0.624 28 A CB -0.288 18.709 19.000 -0.006 0.000 0.822 28 A HN 0.209 nan 8.150 nan 0.000 0.444 29 K N -0.484 119.909 120.400 -0.012 0.000 2.148 29 K HA -0.032 4.288 4.320 0.000 0.000 0.204 29 K C 1.712 178.306 176.600 -0.010 0.000 1.050 29 K CA 1.380 57.658 56.287 -0.014 0.000 0.942 29 K CB -0.344 32.143 32.500 -0.022 0.000 0.724 29 K HN 0.581 nan 8.250 nan 0.000 0.446 30 I N 1.277 121.843 120.570 -0.008 0.000 2.500 30 I HA -0.205 3.965 4.170 0.000 0.000 0.252 30 I C 2.843 178.961 176.117 0.000 0.000 1.142 30 I CA 0.748 62.047 61.300 -0.003 0.000 1.451 30 I CB -0.196 37.803 38.000 -0.001 0.000 1.093 30 I HN 0.191 nan 8.210 nan 0.000 0.430 31 Q N 1.441 121.241 119.800 -0.000 0.000 2.002 31 Q HA -0.266 4.074 4.340 0.000 0.000 0.204 31 Q C 1.729 177.730 176.000 0.000 0.000 0.988 31 Q CA 2.301 58.105 55.803 0.001 0.000 0.843 31 Q CB -0.003 28.735 28.738 0.000 0.000 0.908 31 Q HN 0.418 nan 8.270 nan 0.000 0.420 32 D N 0.185 120.584 120.400 -0.002 0.000 2.149 32 D HA -0.211 4.429 4.640 0.000 0.000 0.194 32 D C 1.690 177.989 176.300 -0.001 0.000 1.001 32 D CA 1.573 55.572 54.000 -0.002 0.000 0.849 32 D CB -0.123 40.675 40.800 -0.005 0.000 0.939 32 D HN 0.272 nan 8.370 nan 0.000 0.449 33 K N -0.438 119.962 120.400 -0.000 0.000 2.211 33 K HA -0.041 4.279 4.320 0.000 0.000 0.201 33 K C 1.673 178.276 176.600 0.005 0.000 1.052 33 K CA 0.653 56.941 56.287 0.002 0.000 0.973 33 K CB 0.447 32.948 32.500 0.002 0.000 0.766 33 K HN -0.159 nan 8.250 nan 0.000 0.466 34 E N -1.877 118.327 120.200 0.005 0.000 2.421 34 E HA 0.177 4.527 4.350 0.000 0.000 0.209 34 E C 0.371 176.975 176.600 0.007 0.000 0.871 34 E CA 0.741 57.145 56.400 0.007 0.000 1.064 34 E CB 1.465 31.170 29.700 0.010 0.000 1.075 34 E HN 0.297 nan 8.360 nan 0.000 0.513 35 G N 0.674 109.477 108.800 0.005 0.000 2.144 35 G HA2 -0.212 3.748 3.960 0.000 0.000 0.218 35 G HA3 -0.212 3.748 3.960 0.000 0.000 0.218 35 G C 0.048 174.951 174.900 0.005 0.000 0.988 35 G CA 0.147 45.250 45.100 0.005 0.000 0.659 35 G HN 0.177 nan 8.290 nan 0.000 0.522 36 I N 1.768 122.342 120.570 0.006 0.000 2.321 36 I HA 0.329 4.499 4.170 0.000 0.000 0.291 36 I C -2.056 174.064 176.117 0.005 0.000 0.998 36 I CA -2.520 58.783 61.300 0.006 0.000 1.227 36 I CB 1.719 39.724 38.000 0.008 0.000 1.368 36 I HN -0.157 nan 8.210 nan 0.000 0.466 37 P HA 0.104 nan 4.420 nan 0.000 0.269 37 P C -2.113 175.190 177.300 0.005 0.000 1.209 37 P CA -1.064 62.039 63.100 0.005 0.000 0.776 37 P CB 0.085 31.788 31.700 0.005 0.000 0.876 38 P HA -0.233 nan 4.420 nan 0.000 0.216 38 P C 0.768 178.072 177.300 0.007 0.000 1.157 38 P CA 1.776 64.879 63.100 0.005 0.000 0.880 38 P CB -0.380 31.323 31.700 0.004 0.000 0.791 39 D N -1.297 119.107 120.400 0.007 0.000 2.392 39 D HA -0.160 4.480 4.640 0.000 0.000 0.228 39 D C 1.416 177.720 176.300 0.008 0.000 1.003 39 D CA 0.902 54.906 54.000 0.008 0.000 0.917 39 D CB -0.876 39.928 40.800 0.007 0.000 0.890 39 D HN 0.313 nan 8.370 nan 0.000 0.532 40 Q N -0.580 119.224 119.800 0.008 0.000 2.281 40 Q HA 0.110 4.450 4.340 0.000 0.000 0.215 40 Q C 0.136 176.141 176.000 0.010 0.000 0.867 40 Q CA -0.066 55.742 55.803 0.008 0.000 0.940 40 Q CB 0.555 29.297 28.738 0.008 0.000 1.111 40 Q HN 0.427 nan 8.270 nan 0.000 0.513 41 Q N 1.553 121.359 119.800 0.010 0.000 2.286 41 Q HA 0.304 4.644 4.340 0.000 0.000 0.257 41 Q C -0.630 175.377 176.000 0.011 0.000 0.941 41 Q CA 0.241 56.051 55.803 0.011 0.000 0.912 41 Q CB 0.908 29.651 28.738 0.009 0.000 1.192 41 Q HN 0.014 nan 8.270 nan 0.000 0.410 42 R N 1.947 122.456 120.500 0.014 0.000 2.494 42 R HA 0.471 4.811 4.340 0.000 0.000 0.305 42 R C -1.030 175.281 176.300 0.019 0.000 0.959 42 R CA -0.757 55.351 56.100 0.013 0.000 0.864 42 R CB 1.229 31.537 30.300 0.013 0.000 1.159 42 R HN 0.322 nan 8.270 nan 0.000 0.446 43 L N 4.940 126.169 121.223 0.010 0.000 2.296 43 L HA 0.519 4.859 4.340 0.000 0.000 0.286 43 L C -0.275 176.610 176.870 0.024 0.000 1.023 43 L CA -0.465 54.386 54.840 0.018 0.000 0.812 43 L CB 1.341 43.394 42.059 -0.010 0.000 1.223 43 L HN 0.621 nan 8.230 nan 0.000 0.421 44 I N 4.017 124.640 120.570 0.087 0.000 2.406 44 I HA 0.409 4.579 4.170 0.000 0.000 0.290 44 I C -0.858 175.398 176.117 0.232 0.000 0.999 44 I CA -0.418 60.943 61.300 0.103 0.000 1.124 44 I CB 1.994 40.031 38.000 0.061 0.000 1.289 44 I HN 0.356 nan 8.210 nan 0.000 0.441 45 F N 6.275 126.215 119.950 -0.017 0.000 2.562 45 F HA 0.650 5.177 4.527 0.000 0.000 0.319 45 F C 0.565 176.365 175.800 0.001 0.000 1.154 45 F CA -0.605 57.402 58.000 0.011 0.000 0.931 45 F CB 1.695 40.657 39.000 -0.064 0.000 1.198 45 F HN 0.654 nan 8.300 nan 0.000 0.444 46 A N 3.854 126.302 122.820 -0.620 0.000 2.822 46 A HA 0.134 4.454 4.320 0.000 0.000 0.287 46 A C 1.631 179.087 177.584 -0.213 0.000 1.479 46 A CA 1.469 53.167 52.037 -0.565 0.000 0.779 46 A CB -2.198 16.303 19.000 -0.832 0.000 1.022 46 A HN 2.727 nan 8.150 nan 0.000 0.532 47 G N -2.279 106.439 108.800 -0.137 0.000 2.176 47 G HA2 -0.252 3.708 3.960 0.000 0.000 0.253 47 G HA3 -0.252 3.708 3.960 0.000 0.000 0.253 47 G C 0.047 174.928 174.900 -0.032 0.000 0.979 47 G CA 1.042 46.096 45.100 -0.078 0.000 0.641 47 G HN 1.173 nan 8.290 nan 0.000 0.530 48 K N 0.196 120.590 120.400 -0.010 0.000 2.207 48 K HA 0.503 4.823 4.320 0.000 0.000 0.255 48 K C -0.094 176.494 176.600 -0.021 0.000 0.941 48 K CA -0.630 55.665 56.287 0.013 0.000 0.825 48 K CB 1.799 34.339 32.500 0.068 0.000 1.119 48 K HN 0.208 nan 8.250 nan 0.000 0.430 49 Q N 3.052 122.842 119.800 -0.016 0.000 2.274 49 Q HA 0.182 4.522 4.340 0.000 0.000 0.256 49 Q C -0.947 175.004 176.000 -0.081 0.000 0.927 49 Q CA -0.845 54.939 55.803 -0.032 0.000 0.939 49 Q CB 0.687 29.425 28.738 -0.000 0.000 1.201 49 Q HN 0.284 nan 8.270 nan 0.000 0.426 50 L N 4.140 125.265 121.223 -0.163 0.000 2.367 50 L HA 0.172 4.512 4.340 0.000 0.000 0.275 50 L C 0.071 176.935 176.870 -0.010 0.000 1.129 50 L CA 0.590 55.269 54.840 -0.269 0.000 0.839 50 L CB 1.009 42.879 42.059 -0.315 0.000 1.133 50 L HN 0.638 nan 8.230 nan 0.000 0.453 51 E N 2.335 122.628 120.200 0.155 0.000 2.216 51 E HA 0.182 4.532 4.350 0.000 0.000 0.279 51 E C -0.924 175.747 176.600 0.118 0.000 0.997 51 E CA -0.952 55.529 56.400 0.135 0.000 0.817 51 E CB 1.037 30.829 29.700 0.153 0.000 1.096 51 E HN 0.400 nan 8.360 nan 0.000 0.393 52 D N 1.311 121.751 120.400 0.067 0.000 2.487 52 D HA 0.124 4.764 4.640 0.000 0.000 0.243 52 D C 1.163 177.493 176.300 0.050 0.000 1.154 52 D CA 1.335 55.365 54.000 0.049 0.000 0.876 52 D CB 0.984 41.803 40.800 0.031 0.000 1.161 52 D HN 0.807 nan 8.370 nan 0.000 0.478 53 G N 2.214 111.040 108.800 0.043 0.000 2.307 53 G HA2 -0.218 3.742 3.960 0.000 0.000 0.210 53 G HA3 -0.218 3.742 3.960 0.000 0.000 0.210 53 G C 0.601 175.517 174.900 0.027 0.000 1.005 53 G CA -0.476 44.641 45.100 0.029 0.000 0.634 53 G HN 0.420 nan 8.290 nan 0.000 0.496 54 R N 1.082 121.615 120.500 0.056 0.000 2.517 54 R HA 0.733 5.073 4.340 0.000 0.000 0.250 54 R C 0.586 176.915 176.300 0.049 0.000 1.213 54 R CA 0.530 56.650 56.100 0.033 0.000 1.146 54 R CB -0.361 29.966 30.300 0.045 0.000 1.279 54 R HN 0.657 nan 8.270 nan 0.000 0.597 55 T N -2.784 111.783 114.554 0.021 0.000 2.916 55 T HA 0.286 4.636 4.350 0.000 0.000 0.292 55 T C 1.051 175.785 174.700 0.056 0.000 1.055 55 T CA -0.874 61.241 62.100 0.025 0.000 1.009 55 T CB 1.114 69.974 68.868 -0.013 0.000 1.118 55 T HN 0.092 nan 8.240 nan 0.000 0.497 56 L N 1.722 122.962 121.223 0.028 0.000 2.129 56 L HA -0.051 4.289 4.340 0.000 0.000 0.212 56 L C 2.928 179.795 176.870 -0.005 0.000 1.087 56 L CA 1.943 56.785 54.840 0.003 0.000 0.757 56 L CB -1.528 40.499 42.059 -0.053 0.000 0.896 56 L HN 0.977 nan 8.230 nan 0.000 0.434 57 S N -0.731 114.958 115.700 -0.018 0.000 2.359 57 S HA -0.212 4.258 4.470 0.000 0.000 0.224 57 S C 1.733 176.306 174.600 -0.044 0.000 1.035 57 S CA 1.516 59.699 58.200 -0.028 0.000 1.018 57 S CB -0.249 62.932 63.200 -0.032 0.000 0.876 57 S HN 0.481 nan 8.310 nan 0.000 0.448 58 D N -0.513 119.831 120.400 -0.094 0.000 2.221 58 D HA -0.099 4.541 4.640 0.000 0.000 0.204 58 D C 0.881 176.994 176.300 -0.312 0.000 0.982 58 D CA 1.145 55.007 54.000 -0.231 0.000 0.857 58 D CB -0.149 40.438 40.800 -0.355 0.000 0.934 58 D HN 0.575 nan 8.370 nan 0.000 0.475 59 Y N -0.295 119.992 120.300 -0.023 0.000 2.467 59 Y HA 0.129 4.679 4.550 0.000 0.000 0.250 59 Y C 0.776 176.688 175.900 0.020 0.000 1.155 59 Y CA -0.381 57.722 58.100 0.005 0.000 1.249 59 Y CB 0.315 38.750 38.460 -0.040 0.000 1.146 59 Y HN -0.180 nan 8.280 nan 0.000 0.524 60 N N 0.952 119.708 118.700 0.093 0.000 2.816 60 N HA -0.209 4.531 4.740 0.000 0.000 0.247 60 N C -0.864 174.656 175.510 0.017 0.000 1.100 60 N CA 0.327 53.422 53.050 0.075 0.000 0.687 60 N CB -1.420 37.148 38.487 0.135 0.000 1.003 60 N HN 0.329 nan 8.380 nan 0.000 0.554 61 I N 1.856 122.351 120.570 -0.126 0.000 2.347 61 I HA 0.046 4.216 4.170 0.000 0.000 0.294 61 I C 1.070 177.111 176.117 -0.127 0.000 1.090 61 I CA 0.004 61.120 61.300 -0.306 0.000 1.314 61 I CB 0.591 38.315 38.000 -0.461 0.000 1.423 61 I HN 0.020 nan 8.210 nan 0.000 0.503 62 Q N 5.716 125.486 119.800 -0.050 0.000 2.207 62 Q HA 0.316 4.656 4.340 0.000 0.000 0.237 62 Q C -0.131 175.861 176.000 -0.012 0.000 0.998 62 Q CA -1.127 54.670 55.803 -0.009 0.000 0.951 62 Q CB 1.446 30.207 28.738 0.037 0.000 1.213 62 Q HN 0.454 nan 8.270 nan 0.000 0.499 63 K N 0.738 121.133 120.400 -0.009 0.000 2.550 63 K HA -0.179 4.141 4.320 0.000 0.000 0.280 63 K C -0.418 176.205 176.600 0.039 0.000 0.987 63 K CA 1.007 57.286 56.287 -0.013 0.000 1.048 63 K CB 0.165 32.662 32.500 -0.006 0.000 0.879 63 K HN 0.691 nan 8.250 nan 0.000 0.491 64 E N 0.366 120.585 120.200 0.032 0.000 3.673 64 E HA -0.201 4.149 4.350 0.000 0.000 0.309 64 E C -0.770 175.990 176.600 0.267 0.000 0.819 64 E CA 0.807 57.334 56.400 0.212 0.000 1.111 64 E CB -1.279 28.570 29.700 0.248 0.000 1.561 64 E HN 0.686 nan 8.360 nan 0.000 0.450 65 S N 0.908 116.705 115.700 0.163 0.000 2.560 65 S HA 0.147 4.617 4.470 0.000 0.000 0.284 65 S C 0.252 175.006 174.600 0.257 0.000 1.327 65 S CA 0.290 58.632 58.200 0.237 0.000 1.055 65 S CB 0.901 64.165 63.200 0.106 0.000 0.868 65 S HN 0.171 nan 8.310 nan 0.000 0.506 66 T N 4.606 119.332 114.554 0.286 0.000 2.758 66 T HA 0.456 4.806 4.350 0.000 0.000 0.285 66 T C -0.581 174.187 174.700 0.113 0.000 0.981 66 T CA -0.673 61.513 62.100 0.142 0.000 0.965 66 T CB 0.456 69.320 68.868 -0.007 0.000 0.927 66 T HN 0.148 nan 8.240 nan 0.000 0.448 67 L N 3.383 124.622 121.223 0.028 0.000 2.343 67 L HA 0.486 4.826 4.340 0.000 0.000 0.275 67 L C 0.033 176.836 176.870 -0.111 0.000 1.056 67 L CA -0.514 54.351 54.840 0.042 0.000 0.804 67 L CB 0.632 42.704 42.059 0.022 0.000 1.203 67 L HN 0.659 nan 8.230 nan 0.000 0.440 68 H N 1.765 120.883 119.070 0.080 0.000 2.489 68 H HA 0.613 5.169 4.556 0.000 0.000 0.343 68 H C -0.921 174.426 175.328 0.031 0.000 1.086 68 H CA -0.616 55.461 56.048 0.048 0.000 1.198 68 H CB 1.877 31.659 29.762 0.033 0.000 1.490 68 H HN 0.373 nan 8.280 nan 0.000 0.504 69 L N 4.865 126.165 121.223 0.128 0.000 2.295 69 L HA 0.615 4.955 4.340 0.000 0.000 0.285 69 L C -0.877 176.033 176.870 0.066 0.000 1.035 69 L CA -0.577 54.307 54.840 0.074 0.000 0.806 69 L CB 0.898 42.984 42.059 0.046 0.000 1.214 69 L HN 0.577 nan 8.230 nan 0.000 0.426 70 V N 2.967 122.909 119.914 0.046 0.000 3.147 70 V HA 0.666 4.787 4.120 0.000 0.000 0.306 70 V C -0.759 175.348 176.094 0.022 0.000 1.209 70 V CA -0.868 61.451 62.300 0.031 0.000 1.023 70 V CB 1.655 33.493 31.823 0.025 0.000 1.059 70 V HN 0.787 nan 8.190 nan 0.000 0.435 71 L N 0.724 121.957 121.223 0.016 0.000 2.426 71 L HA 0.746 5.086 4.340 0.000 0.000 0.260 71 L C 0.070 176.945 176.870 0.010 0.000 1.233 71 L CA -1.199 53.648 54.840 0.013 0.000 1.267 71 L CB 1.445 43.510 42.059 0.011 0.000 1.814 71 L HN 0.593 nan 8.230 nan 0.000 0.561 72 R N 0.370 120.875 120.500 0.008 0.000 2.637 72 R HA 0.584 4.924 4.340 0.000 0.000 0.291 72 R C -1.480 174.823 176.300 0.005 0.000 0.963 72 R CA -0.763 55.341 56.100 0.007 0.000 0.901 72 R CB 2.047 32.351 30.300 0.007 0.000 1.160 72 R HN 0.183 nan 8.270 nan 0.000 0.457 73 L N 3.891 125.117 121.223 0.004 0.000 2.408 73 L HA 0.345 4.686 4.340 0.000 0.000 0.257 73 L C -0.404 176.468 176.870 0.003 0.000 1.053 73 L CA -0.244 54.598 54.840 0.003 0.000 0.922 73 L CB 0.637 42.697 42.059 0.002 0.000 1.261 73 L HN 0.451 nan 8.230 nan 0.000 0.458 74 R N 2.118 122.620 120.500 0.004 0.000 2.537 74 R HA 0.595 4.935 4.340 0.000 0.000 0.280 74 R C 0.305 176.607 176.300 0.003 0.000 1.058 74 R CA 0.191 56.293 56.100 0.003 0.000 1.057 74 R CB 0.671 30.974 30.300 0.004 0.000 0.973 74 R HN 0.725 nan 8.270 nan 0.000 0.438 75 G N 0.000 108.801 108.800 0.002 0.000 5.446 75 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 75 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 75 G CA 0.000 45.101 45.100 0.002 0.000 0.502 75 G HN 0.000 nan 8.290 nan 0.000 0.925