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 3h7s_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQRESTLHLV 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 0.000 176.228 176.300 -0.120 0.000 0.000 1 M CA 0.000 55.251 55.300 -0.082 0.000 0.000 1 M CB 0.000 32.551 32.600 -0.082 0.000 0.000 2 Q N 2.046 121.743 119.800 -0.172 0.000 2.312 2 Q HA 0.855 5.195 4.340 0.000 0.000 0.263 2 Q C -1.014 174.731 176.000 -0.426 0.000 0.995 2 Q CA -0.893 54.744 55.803 -0.277 0.000 0.853 2 Q CB 3.105 31.665 28.738 -0.297 0.000 1.300 2 Q HN 0.696 nan 8.270 nan 0.000 0.448 3 I N -2.199 118.100 120.570 -0.453 0.000 3.002 3 I HA 0.659 4.829 4.170 0.000 0.000 0.310 3 I C -1.214 174.551 176.117 -0.587 0.000 1.087 3 I CA -1.175 59.822 61.300 -0.506 0.000 1.017 3 I CB 1.616 39.471 38.000 -0.243 0.000 1.226 3 I HN 0.326 nan 8.210 nan 0.000 0.443 4 F N 2.072 122.007 119.950 -0.024 0.000 2.492 4 F HA 0.734 5.261 4.527 0.000 0.000 0.327 4 F C -0.187 175.583 175.800 -0.049 0.000 1.079 4 F CA -1.019 56.961 58.000 -0.033 0.000 0.967 4 F CB 2.046 41.026 39.000 -0.033 0.000 1.169 4 F HN 0.102 nan 8.300 nan 0.000 0.472 5 V N 1.994 121.988 119.914 0.134 0.000 2.531 5 V HA 0.351 4.471 4.120 0.000 0.000 0.301 5 V C -0.519 175.572 176.094 -0.005 0.000 1.034 5 V CA -1.144 61.176 62.300 0.034 0.000 0.865 5 V CB 1.781 33.616 31.823 0.021 0.000 0.995 5 V HN 0.556 nan 8.190 nan 0.000 0.424 6 K N 3.960 124.301 120.400 -0.098 0.000 2.262 6 K HA 0.359 4.679 4.320 0.000 0.000 0.288 6 K C 0.626 177.214 176.600 -0.020 0.000 1.090 6 K CA -0.024 56.201 56.287 -0.102 0.000 0.918 6 K CB 0.353 32.700 32.500 -0.255 0.000 1.139 6 K HN 0.949 nan 8.250 nan 0.000 0.462 7 T N 0.558 115.112 114.554 0.000 0.000 2.729 7 T HA 0.122 4.473 4.350 0.000 0.000 0.298 7 T C 1.439 176.153 174.700 0.024 0.000 1.013 7 T CA -0.511 61.598 62.100 0.015 0.000 0.957 7 T CB 0.357 69.232 68.868 0.013 0.000 1.130 7 T HN 0.485 nan 8.240 nan 0.000 0.526 8 L N 0.628 121.865 121.223 0.023 0.000 2.465 8 L HA 0.028 4.368 4.340 0.000 0.000 0.224 8 L C 2.913 179.794 176.870 0.019 0.000 1.145 8 L CA 1.289 56.143 54.840 0.023 0.000 0.834 8 L CB -0.967 41.104 42.059 0.019 0.000 0.944 8 L HN 0.985 nan 8.230 nan 0.000 0.451 9 T N -4.496 110.067 114.554 0.015 0.000 3.054 9 T HA 0.198 4.548 4.350 0.000 0.000 0.259 9 T C 1.529 176.235 174.700 0.011 0.000 1.092 9 T CA 0.705 62.811 62.100 0.011 0.000 1.121 9 T CB 0.689 69.561 68.868 0.008 0.000 0.912 9 T HN 0.419 nan 8.240 nan 0.000 0.489 10 G N 1.112 109.920 108.800 0.014 0.000 2.201 10 G HA2 -0.186 3.774 3.960 0.000 0.000 0.212 10 G HA3 -0.186 3.774 3.960 0.000 0.000 0.212 10 G C 0.122 175.023 174.900 0.000 0.000 0.994 10 G CA -0.024 45.084 45.100 0.013 0.000 0.644 10 G HN 0.651 nan 8.290 nan 0.000 0.508 11 K N 0.250 120.648 120.400 -0.002 0.000 2.140 11 K HA 0.606 4.926 4.320 0.000 0.000 0.237 11 K C -0.216 176.376 176.600 -0.014 0.000 1.045 11 K CA 0.297 56.578 56.287 -0.009 0.000 0.896 11 K CB 0.479 32.977 32.500 -0.003 0.000 1.122 11 K HN 0.080 nan 8.250 nan 0.000 0.503 12 T N 1.573 116.117 114.554 -0.016 0.000 2.841 12 T HA 0.408 4.758 4.350 0.000 0.000 0.285 12 T C -0.278 174.444 174.700 0.037 0.000 0.991 12 T CA -0.736 61.360 62.100 -0.007 0.000 0.966 12 T CB 0.428 69.258 68.868 -0.064 0.000 0.962 12 T HN 0.475 nan 8.240 nan 0.000 0.438 13 I N -0.057 120.554 120.570 0.069 0.000 2.707 13 I HA 0.784 4.954 4.170 0.000 0.000 0.309 13 I C -0.374 175.836 176.117 0.154 0.000 1.001 13 I CA -0.775 60.576 61.300 0.085 0.000 1.129 13 I CB 1.898 39.926 38.000 0.047 0.000 1.308 13 I HN 0.327 nan 8.210 nan 0.000 0.466 14 T N 5.546 120.178 114.554 0.128 0.000 2.794 14 T HA 0.614 4.965 4.350 0.000 0.000 0.280 14 T C -0.283 174.412 174.700 -0.009 0.000 0.987 14 T CA -0.441 61.712 62.100 0.089 0.000 0.993 14 T CB 1.281 70.219 68.868 0.116 0.000 0.939 14 T HN 0.370 nan 8.240 nan 0.000 0.449 15 L N 2.496 123.672 121.223 -0.078 0.000 2.346 15 L HA 0.545 4.885 4.340 0.000 0.000 0.276 15 L C 0.053 176.864 176.870 -0.099 0.000 1.006 15 L CA -1.118 53.679 54.840 -0.071 0.000 0.817 15 L CB 1.918 43.939 42.059 -0.063 0.000 1.272 15 L HN 0.510 nan 8.230 nan 0.000 0.421 16 E N 3.102 123.261 120.200 -0.068 0.000 2.223 16 E HA 0.456 4.806 4.350 0.000 0.000 0.282 16 E C -0.937 175.626 176.600 -0.063 0.000 1.046 16 E CA -0.355 56.005 56.400 -0.067 0.000 0.857 16 E CB 1.037 30.710 29.700 -0.045 0.000 1.055 16 E HN 0.362 nan 8.360 nan 0.000 0.409 17 V N 0.546 120.417 119.914 -0.073 0.000 3.182 17 V HA 0.677 4.797 4.120 0.000 0.000 0.308 17 V C -0.538 175.522 176.094 -0.057 0.000 1.240 17 V CA -0.977 61.285 62.300 -0.063 0.000 1.063 17 V CB 1.988 33.766 31.823 -0.076 0.000 1.076 17 V HN 0.661 nan 8.190 nan 0.000 0.446 18 E N 0.786 120.957 120.200 -0.048 0.000 2.277 18 E HA 0.467 4.817 4.350 0.000 0.000 0.266 18 E C -2.317 174.257 176.600 -0.043 0.000 0.901 18 E CA -1.964 54.410 56.400 -0.042 0.000 0.782 18 E CB 2.647 32.328 29.700 -0.032 0.000 1.228 18 E HN 0.529 nan 8.360 nan 0.000 0.424 19 P HA -0.114 nan 4.420 nan 0.000 0.218 19 P C 0.567 177.846 177.300 -0.035 0.000 1.146 19 P CA 1.208 64.284 63.100 -0.041 0.000 0.813 19 P CB 0.293 31.972 31.700 -0.034 0.000 0.778 20 S N -1.775 113.907 115.700 -0.030 0.000 2.557 20 S HA 0.072 4.542 4.470 0.000 0.000 0.223 20 S C 0.435 175.023 174.600 -0.021 0.000 0.969 20 S CA -0.206 57.979 58.200 -0.026 0.000 0.927 20 S CB -0.484 62.701 63.200 -0.024 0.000 0.806 20 S HN 0.154 nan 8.310 nan 0.000 0.489 21 D N 3.919 124.305 120.400 -0.022 0.000 2.488 21 D HA 0.064 4.704 4.640 0.000 0.000 0.238 21 D C 0.785 177.082 176.300 -0.005 0.000 1.138 21 D CA 0.666 54.655 54.000 -0.017 0.000 0.873 21 D CB 0.943 41.728 40.800 -0.024 0.000 1.183 21 D HN 0.322 nan 8.370 nan 0.000 0.458 22 T N -0.451 114.104 114.554 0.002 0.000 2.816 22 T HA 0.162 4.512 4.350 0.000 0.000 0.282 22 T C 1.840 176.556 174.700 0.028 0.000 0.993 22 T CA -0.916 61.195 62.100 0.019 0.000 0.994 22 T CB 0.837 69.714 68.868 0.015 0.000 1.025 22 T HN 0.132 nan 8.240 nan 0.000 0.529 23 I N 0.285 120.888 120.570 0.055 0.000 2.361 23 I HA -0.064 4.106 4.170 0.000 0.000 0.251 23 I C 2.515 178.646 176.117 0.024 0.000 1.133 23 I CA 1.285 62.612 61.300 0.045 0.000 1.413 23 I CB -1.543 36.501 38.000 0.073 0.000 1.073 23 I HN 0.782 nan 8.210 nan 0.000 0.424 24 E N 1.719 121.933 120.200 0.024 0.000 2.077 24 E HA -0.203 4.147 4.350 0.000 0.000 0.193 24 E C 1.871 178.475 176.600 0.007 0.000 0.989 24 E CA 1.420 57.829 56.400 0.015 0.000 0.800 24 E CB -0.194 29.515 29.700 0.015 0.000 0.746 24 E HN 0.341 nan 8.360 nan 0.000 0.452 25 N N -0.396 118.306 118.700 0.004 0.000 2.149 25 N HA -0.127 4.613 4.740 0.000 0.000 0.188 25 N C 1.750 177.256 175.510 -0.007 0.000 1.019 25 N CA 1.412 54.461 53.050 -0.003 0.000 0.857 25 N CB -0.341 38.142 38.487 -0.006 0.000 0.997 25 N HN 0.094 nan 8.380 nan 0.000 0.426 26 V N 1.159 121.068 119.914 -0.007 0.000 2.453 26 V HA -0.143 3.977 4.120 0.000 0.000 0.247 26 V C 2.059 178.148 176.094 -0.008 0.000 1.048 26 V CA 1.328 63.620 62.300 -0.014 0.000 1.049 26 V CB -0.332 31.479 31.823 -0.020 0.000 0.672 26 V HN 0.293 nan 8.190 nan 0.000 0.457 27 K N 0.523 120.923 120.400 -0.001 0.000 2.097 27 K HA -0.124 4.196 4.320 0.000 0.000 0.206 27 K C 2.291 178.892 176.600 0.002 0.000 1.049 27 K CA 1.456 57.744 56.287 0.002 0.000 0.933 27 K CB -0.394 32.110 32.500 0.006 0.000 0.717 27 K HN 0.474 nan 8.250 nan 0.000 0.442 28 A N 1.815 124.635 122.820 0.000 0.000 1.933 28 A HA -0.181 4.139 4.320 0.000 0.000 0.218 28 A C 1.833 179.415 177.584 -0.002 0.000 1.175 28 A CA 1.429 53.466 52.037 -0.000 0.000 0.628 28 A CB -0.218 18.782 19.000 -0.001 0.000 0.814 28 A HN 0.193 nan 8.150 nan 0.000 0.444 29 K N -0.533 119.864 120.400 -0.005 0.000 2.103 29 K HA 0.048 4.368 4.320 0.000 0.000 0.204 29 K C 1.682 178.280 176.600 -0.004 0.000 1.052 29 K CA 1.258 57.541 56.287 -0.007 0.000 0.945 29 K CB -0.263 32.228 32.500 -0.014 0.000 0.722 29 K HN 0.519 nan 8.250 nan 0.000 0.443 30 I N 1.897 122.466 120.570 -0.002 0.000 2.353 30 I HA -0.290 3.880 4.170 0.000 0.000 0.248 30 I C 2.639 178.759 176.117 0.004 0.000 1.119 30 I CA 1.154 62.455 61.300 0.002 0.000 1.417 30 I CB -0.268 37.734 38.000 0.004 0.000 1.078 30 I HN 0.241 nan 8.210 nan 0.000 0.421 31 Q N 0.471 120.273 119.800 0.004 0.000 2.167 31 Q HA -0.213 4.128 4.340 0.000 0.000 0.202 31 Q C 1.312 177.314 176.000 0.003 0.000 0.970 31 Q CA 1.599 57.404 55.803 0.004 0.000 0.855 31 Q CB -0.355 28.386 28.738 0.004 0.000 0.911 31 Q HN 0.357 nan 8.270 nan 0.000 0.438 32 D N 1.263 121.664 120.400 0.002 0.000 2.144 32 D HA -0.097 4.543 4.640 0.000 0.000 0.199 32 D C 1.519 177.820 176.300 0.003 0.000 0.984 32 D CA 1.313 55.314 54.000 0.002 0.000 0.834 32 D CB 0.059 40.859 40.800 -0.000 0.000 0.955 32 D HN 0.349 nan 8.370 nan 0.000 0.465 33 K N -0.249 120.153 120.400 0.004 0.000 2.166 33 K HA 0.037 4.357 4.320 0.000 0.000 0.201 33 K C 1.632 178.236 176.600 0.007 0.000 1.052 33 K CA 0.618 56.909 56.287 0.006 0.000 0.969 33 K CB 0.489 32.994 32.500 0.008 0.000 0.761 33 K HN -0.063 nan 8.250 nan 0.000 0.459 34 E N -1.108 119.097 120.200 0.007 0.000 2.413 34 E HA 0.092 4.442 4.350 0.000 0.000 0.203 34 E C 0.824 177.428 176.600 0.007 0.000 0.957 34 E CA 0.665 57.070 56.400 0.008 0.000 0.950 34 E CB 1.246 30.951 29.700 0.010 0.000 0.957 34 E HN 0.361 nan 8.360 nan 0.000 0.497 35 G N 1.927 110.730 108.800 0.006 0.000 2.132 35 G HA2 -0.254 3.707 3.960 0.000 0.000 0.228 35 G HA3 -0.254 3.707 3.960 0.000 0.000 0.228 35 G C -0.014 174.890 174.900 0.006 0.000 1.000 35 G CA 0.234 45.338 45.100 0.006 0.000 0.693 35 G HN 0.141 nan 8.290 nan 0.000 0.515 36 I N 1.467 122.042 120.570 0.007 0.000 2.336 36 I HA 0.437 4.607 4.170 0.000 0.000 0.292 36 I C -1.942 174.179 176.117 0.007 0.000 0.991 36 I CA -2.667 58.638 61.300 0.008 0.000 1.227 36 I CB 1.641 39.647 38.000 0.010 0.000 1.366 36 I HN -0.172 nan 8.210 nan 0.000 0.466 37 P HA 0.129 nan 4.420 nan 0.000 0.269 37 P C -2.073 175.231 177.300 0.007 0.000 1.209 37 P CA -1.116 61.988 63.100 0.006 0.000 0.776 37 P CB 0.188 31.891 31.700 0.006 0.000 0.876 38 P HA -0.208 nan 4.420 nan 0.000 0.216 38 P C 0.743 178.048 177.300 0.009 0.000 1.150 38 P CA 1.585 64.690 63.100 0.008 0.000 0.843 38 P CB -0.082 31.622 31.700 0.008 0.000 0.787 39 D N -0.940 119.466 120.400 0.009 0.000 2.218 39 D HA -0.145 4.495 4.640 0.000 0.000 0.204 39 D C 1.612 177.917 176.300 0.009 0.000 0.976 39 D CA 1.125 55.130 54.000 0.009 0.000 0.853 39 D CB -0.443 40.361 40.800 0.008 0.000 0.939 39 D HN 0.345 nan 8.370 nan 0.000 0.481 40 Q N -0.348 119.458 119.800 0.009 0.000 2.280 40 Q HA 0.136 4.476 4.340 0.000 0.000 0.201 40 Q C 0.041 176.048 176.000 0.011 0.000 0.890 40 Q CA 0.024 55.832 55.803 0.010 0.000 0.947 40 Q CB 0.591 29.335 28.738 0.009 0.000 1.081 40 Q HN 0.288 nan 8.270 nan 0.000 0.502 41 Q N 0.958 120.765 119.800 0.012 0.000 2.241 41 Q HA 0.401 4.741 4.340 0.000 0.000 0.254 41 Q C -0.655 175.354 176.000 0.014 0.000 0.917 41 Q CA -0.342 55.469 55.803 0.014 0.000 0.919 41 Q CB 1.667 30.413 28.738 0.013 0.000 1.237 41 Q HN 0.021 nan 8.270 nan 0.000 0.434 42 R N 3.246 123.756 120.500 0.017 0.000 2.513 42 R HA 0.483 4.823 4.340 0.000 0.000 0.301 42 R C -1.582 174.730 176.300 0.021 0.000 0.968 42 R CA -0.446 55.663 56.100 0.015 0.000 0.872 42 R CB 0.890 31.198 30.300 0.014 0.000 1.177 42 R HN 0.569 nan 8.270 nan 0.000 0.444 43 L N 5.472 126.702 121.223 0.012 0.000 2.317 43 L HA 0.536 4.876 4.340 0.000 0.000 0.281 43 L C -0.441 176.439 176.870 0.017 0.000 1.024 43 L CA -1.059 53.792 54.840 0.019 0.000 0.810 43 L CB 1.738 43.795 42.059 -0.003 0.000 1.240 43 L HN 0.525 nan 8.230 nan 0.000 0.427 44 I N 3.175 123.789 120.570 0.072 0.000 2.465 44 I HA 0.410 4.580 4.170 0.000 0.000 0.291 44 I C -0.848 175.381 176.117 0.188 0.000 1.014 44 I CA -0.432 60.916 61.300 0.079 0.000 1.093 44 I CB 1.773 39.807 38.000 0.056 0.000 1.267 44 I HN 0.377 nan 8.210 nan 0.000 0.431 45 F N 5.037 124.959 119.950 -0.047 0.000 2.557 45 F HA 0.662 5.189 4.527 0.000 0.000 0.316 45 F C 0.646 176.439 175.800 -0.012 0.000 1.141 45 F CA -0.559 57.433 58.000 -0.014 0.000 0.922 45 F CB 1.809 40.766 39.000 -0.073 0.000 1.194 45 F HN 0.727 nan 8.300 nan 0.000 0.443 46 A N 3.900 126.291 122.820 -0.714 0.000 2.704 46 A HA 0.123 4.443 4.320 0.000 0.000 0.299 46 A C 1.674 179.102 177.584 -0.259 0.000 1.507 46 A CA 1.600 53.289 52.037 -0.580 0.000 0.776 46 A CB -2.200 16.326 19.000 -0.789 0.000 1.027 46 A HN 2.750 nan 8.150 nan 0.000 0.475 47 G N -2.026 106.668 108.800 -0.177 0.000 2.189 47 G HA2 -0.300 3.660 3.960 0.000 0.000 0.267 47 G HA3 -0.300 3.660 3.960 0.000 0.000 0.267 47 G C 0.055 174.912 174.900 -0.071 0.000 0.975 47 G CA 1.260 46.290 45.100 -0.118 0.000 0.644 47 G HN 1.322 nan 8.290 nan 0.000 0.537 48 K N 0.171 120.538 120.400 -0.055 0.000 2.207 48 K HA 0.544 4.864 4.320 0.000 0.000 0.255 48 K C 0.155 176.732 176.600 -0.038 0.000 0.941 48 K CA -0.718 55.555 56.287 -0.024 0.000 0.825 48 K CB 1.828 34.334 32.500 0.010 0.000 1.119 48 K HN 0.255 nan 8.250 nan 0.000 0.430 49 Q N 3.106 122.889 119.800 -0.029 0.000 2.314 49 Q HA 0.184 4.524 4.340 0.000 0.000 0.258 49 Q C -1.049 174.896 176.000 -0.091 0.000 0.954 49 Q CA -0.299 55.482 55.803 -0.037 0.000 0.890 49 Q CB 0.573 29.308 28.738 -0.006 0.000 1.210 49 Q HN 0.488 nan 8.270 nan 0.000 0.410 50 L N 3.746 124.885 121.223 -0.139 0.000 2.295 50 L HA 0.388 4.729 4.340 0.000 0.000 0.285 50 L C -0.175 176.698 176.870 0.004 0.000 1.035 50 L CA -0.917 53.774 54.840 -0.249 0.000 0.806 50 L CB 1.359 43.202 42.059 -0.359 0.000 1.214 50 L HN 0.594 nan 8.230 nan 0.000 0.426 51 E N 1.776 122.085 120.200 0.183 0.000 2.249 51 E HA 0.093 4.443 4.350 0.000 0.000 0.280 51 E C -0.020 176.664 176.600 0.141 0.000 1.016 51 E CA -0.474 56.021 56.400 0.159 0.000 0.830 51 E CB 1.456 31.260 29.700 0.174 0.000 1.081 51 E HN 0.439 nan 8.360 nan 0.000 0.395 52 D N 2.435 122.883 120.400 0.080 0.000 2.149 52 D HA -0.126 4.514 4.640 0.000 0.000 0.198 52 D C 1.634 177.968 176.300 0.057 0.000 0.990 52 D CA 1.537 55.572 54.000 0.059 0.000 0.839 52 D CB -0.061 40.761 40.800 0.037 0.000 0.948 52 D HN 0.698 nan 8.370 nan 0.000 0.460 53 G N 0.172 109.004 108.800 0.052 0.000 2.650 53 G HA2 -0.103 3.857 3.960 0.000 0.000 0.214 53 G HA3 -0.103 3.857 3.960 0.000 0.000 0.214 53 G C 0.854 175.768 174.900 0.023 0.000 1.136 53 G CA -0.052 45.066 45.100 0.031 0.000 0.789 53 G HN 0.145 nan 8.290 nan 0.000 0.536 54 R N 0.158 120.688 120.500 0.050 0.000 2.549 54 R HA 0.485 4.825 4.340 0.000 0.000 0.267 54 R C 0.172 176.491 176.300 0.032 0.000 1.045 54 R CA -0.183 55.914 56.100 -0.006 0.000 1.115 54 R CB 0.579 30.813 30.300 -0.109 0.000 1.121 54 R HN 0.183 nan 8.270 nan 0.000 0.543 55 T N -2.382 112.151 114.554 -0.035 0.000 2.936 55 T HA 0.299 4.649 4.350 0.000 0.000 0.282 55 T C 1.587 176.312 174.700 0.041 0.000 1.003 55 T CA -0.929 61.171 62.100 -0.000 0.000 1.005 55 T CB 0.798 69.647 68.868 -0.033 0.000 1.097 55 T HN 0.450 nan 8.240 nan 0.000 0.532 56 L N 1.067 122.307 121.223 0.029 0.000 2.083 56 L HA -0.093 4.247 4.340 0.000 0.000 0.209 56 L C 3.164 180.028 176.870 -0.010 0.000 1.083 56 L CA 1.678 56.525 54.840 0.012 0.000 0.752 56 L CB -0.890 41.136 42.059 -0.054 0.000 0.899 56 L HN 0.939 nan 8.230 nan 0.000 0.433 57 S N -1.007 114.674 115.700 -0.032 0.000 2.383 57 S HA -0.192 4.278 4.470 0.000 0.000 0.227 57 S C 1.579 176.145 174.600 -0.057 0.000 1.026 57 S CA 1.156 59.332 58.200 -0.039 0.000 0.981 57 S CB -0.437 62.740 63.200 -0.039 0.000 0.818 57 S HN 0.357 nan 8.310 nan 0.000 0.472 58 D N 1.077 121.408 120.400 -0.116 0.000 2.158 58 D HA -0.109 4.531 4.640 0.000 0.000 0.197 58 D C 0.973 177.117 176.300 -0.260 0.000 0.995 58 D CA 1.311 55.169 54.000 -0.238 0.000 0.846 58 D CB -0.384 40.172 40.800 -0.407 0.000 0.941 58 D HN 0.606 nan 8.370 nan 0.000 0.456 59 Y N -0.170 120.120 120.300 -0.016 0.000 2.493 59 Y HA 0.108 4.658 4.550 0.000 0.000 0.275 59 Y C 0.546 176.460 175.900 0.024 0.000 1.183 59 Y CA -0.434 57.677 58.100 0.019 0.000 1.258 59 Y CB -0.426 38.032 38.460 -0.002 0.000 1.108 59 Y HN -0.150 nan 8.280 nan 0.000 0.521 60 N N 1.120 119.875 118.700 0.093 0.000 2.714 60 N HA -0.242 4.498 4.740 0.000 0.000 0.252 60 N C -0.957 174.564 175.510 0.018 0.000 1.014 60 N CA 0.305 53.395 53.050 0.067 0.000 0.735 60 N CB -1.312 37.242 38.487 0.111 0.000 0.924 60 N HN 0.410 nan 8.380 nan 0.000 0.540 61 I N 1.372 121.858 120.570 -0.139 0.000 2.308 61 I HA 0.067 4.237 4.170 0.000 0.000 0.293 61 I C 1.015 177.025 176.117 -0.180 0.000 1.078 61 I CA -0.254 60.816 61.300 -0.385 0.000 1.292 61 I CB 0.568 38.222 38.000 -0.575 0.000 1.423 61 I HN 0.256 nan 8.210 nan 0.000 0.493 62 Q N 5.979 125.723 119.800 -0.092 0.000 2.166 62 Q HA 0.462 4.802 4.340 0.000 0.000 0.226 62 Q C -0.129 175.835 176.000 -0.060 0.000 0.989 62 Q CA -1.080 54.696 55.803 -0.045 0.000 0.966 62 Q CB 0.840 29.584 28.738 0.010 0.000 1.173 62 Q HN 0.537 nan 8.270 nan 0.000 0.509 63 R N 0.636 121.106 120.500 -0.051 0.000 2.678 63 R HA -0.118 4.222 4.340 0.000 0.000 0.264 63 R C -0.430 175.838 176.300 -0.054 0.000 0.995 63 R CA 0.415 56.469 56.100 -0.076 0.000 1.098 63 R CB -0.093 30.178 30.300 -0.049 0.000 0.949 63 R HN 0.770 nan 8.270 nan 0.000 0.422 64 E N -0.819 119.288 120.200 -0.155 0.000 3.547 64 E HA -0.216 4.134 4.350 0.000 0.000 0.300 64 E C -0.639 176.051 176.600 0.150 0.000 0.857 64 E CA 1.170 57.546 56.400 -0.040 0.000 1.039 64 E CB -1.018 28.801 29.700 0.197 0.000 1.524 64 E HN 0.756 nan 8.360 nan 0.000 0.457 65 S N 0.617 116.350 115.700 0.054 0.000 2.563 65 S HA 0.156 4.626 4.470 0.000 0.000 0.284 65 S C 0.268 175.000 174.600 0.219 0.000 1.331 65 S CA 0.301 58.604 58.200 0.171 0.000 1.047 65 S CB 1.107 64.307 63.200 0.001 0.000 0.859 65 S HN 0.148 nan 8.310 nan 0.000 0.514 66 T N 3.780 118.527 114.554 0.322 0.000 2.786 66 T HA 0.459 4.809 4.350 0.000 0.000 0.283 66 T C -0.707 174.132 174.700 0.232 0.000 0.992 66 T CA -0.548 61.699 62.100 0.244 0.000 0.954 66 T CB 0.535 69.495 68.868 0.153 0.000 0.934 66 T HN 0.157 nan 8.240 nan 0.000 0.440 67 L N 3.578 124.874 121.223 0.121 0.000 2.343 67 L HA 0.404 4.744 4.340 0.000 0.000 0.275 67 L C 0.476 177.344 176.870 -0.004 0.000 1.056 67 L CA -0.482 54.438 54.840 0.133 0.000 0.804 67 L CB 0.755 42.853 42.059 0.066 0.000 1.203 67 L HN 0.607 nan 8.230 nan 0.000 0.440 68 H N 3.074 122.193 119.070 0.082 0.000 2.488 68 H HA 0.321 4.877 4.556 0.000 0.000 0.322 68 H C -0.731 174.616 175.328 0.032 0.000 1.078 68 H CA -0.895 55.182 56.048 0.048 0.000 1.260 68 H CB 2.143 31.923 29.762 0.030 0.000 1.425 68 H HN 0.307 nan 8.280 nan 0.000 0.471 69 L N 4.658 125.944 121.223 0.106 0.000 2.305 69 L HA 0.308 4.648 4.340 0.000 0.000 0.281 69 L C -0.892 176.020 176.870 0.071 0.000 1.085 69 L CA -0.250 54.632 54.840 0.069 0.000 0.813 69 L CB 0.868 42.951 42.059 0.039 0.000 1.157 69 L HN 0.301 nan 8.230 nan 0.000 0.436 70 V N 5.616 125.561 119.914 0.052 0.000 2.789 70 V HA 0.372 4.492 4.120 0.000 0.000 0.311 70 V C -0.436 175.674 176.094 0.025 0.000 1.073 70 V CA -0.867 61.456 62.300 0.039 0.000 0.921 70 V CB 1.855 33.697 31.823 0.032 0.000 1.009 70 V HN 0.727 nan 8.190 nan 0.000 0.426 71 L N 4.560 125.795 121.223 0.020 0.000 2.410 71 L HA 0.396 4.736 4.340 0.000 0.000 0.273 71 L C 0.409 177.286 176.870 0.012 0.000 1.152 71 L CA 0.552 55.401 54.840 0.015 0.000 0.855 71 L CB 0.364 42.430 42.059 0.013 0.000 1.129 71 L HN 0.704 nan 8.230 nan 0.000 0.463 72 R N 6.192 126.699 120.500 0.011 0.000 2.275 72 R HA 0.478 4.818 4.340 0.000 0.000 0.326 72 R C -1.656 174.649 176.300 0.008 0.000 0.973 72 R CA -0.540 55.566 56.100 0.010 0.000 0.854 72 R CB 0.368 30.674 30.300 0.010 0.000 1.156 72 R HN 0.715 nan 8.270 nan 0.000 0.487 73 L N 4.826 126.053 121.223 0.007 0.000 2.317 73 L HA 0.593 4.933 4.340 0.000 0.000 0.281 73 L C 0.218 177.092 176.870 0.006 0.000 1.024 73 L CA -0.894 53.950 54.840 0.006 0.000 0.810 73 L CB 1.909 43.972 42.059 0.006 0.000 1.240 73 L HN 0.540 nan 8.230 nan 0.000 0.427 74 R N 0.948 121.451 120.500 0.006 0.000 2.873 74 R HA 0.812 5.152 4.340 0.000 0.000 0.264 74 R C -0.067 176.236 176.300 0.004 0.000 1.026 74 R CA -0.402 55.701 56.100 0.005 0.000 1.002 74 R CB 1.776 32.080 30.300 0.006 0.000 1.174 74 R HN 0.812 nan 8.270 nan 0.000 0.488 75 G N 0.000 108.802 108.800 0.004 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 45.102 45.100 0.004 0.000 0.502 75 G HN 0.000 nan 8.290 nan 0.000 0.925