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 3i1m_1_J DATA FIRST_RESID 5 DATA SEQUENCE RIRIRLKAFD HRLIDQATAE IVETAKRTGA QVRGPIPLPT RKERFTVLIS DATA SEQUENCE PHVNKDARDQ YEIRTHLRLV DIVEPTEKTV DALMRLDLAA GVDVQISL 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.300 176.300 0.000 0.000 0.893 5 R CA 0.000 56.100 56.100 0.001 0.000 0.921 5 R CB 0.000 30.300 30.300 0.001 0.000 0.687 6 I N 2.518 123.089 120.570 0.000 0.000 2.464 6 I HA 0.500 4.670 4.170 -0.000 0.000 0.277 6 I C -0.590 175.527 176.117 0.000 0.000 1.040 6 I CA -0.618 60.682 61.300 0.000 0.000 1.153 6 I CB 1.666 39.666 38.000 -0.000 0.000 1.274 6 I HN 0.030 nan 8.210 nan 0.000 0.469 7 R N 6.529 127.030 120.500 0.000 0.000 2.338 7 R HA 0.742 5.082 4.340 -0.000 0.000 0.317 7 R C -1.130 175.170 176.300 0.000 0.000 0.968 7 R CA -0.416 55.685 56.100 0.001 0.000 0.849 7 R CB 1.084 31.385 30.300 0.002 0.000 1.128 7 R HN 0.602 nan 8.270 nan 0.000 0.448 8 I N 4.361 124.931 120.570 0.001 0.000 2.439 8 I HA 0.394 4.564 4.170 -0.000 0.000 0.283 8 I C -0.161 175.956 176.117 0.001 0.000 1.023 8 I CA -0.783 60.516 61.300 -0.001 0.000 1.100 8 I CB 1.854 39.853 38.000 -0.002 0.000 1.238 8 I HN 0.434 nan 8.210 nan 0.000 0.445 9 R N 5.095 125.595 120.500 0.000 0.000 2.234 9 R HA 0.564 4.904 4.340 -0.000 0.000 0.324 9 R C -1.069 175.230 176.300 -0.002 0.000 1.054 9 R CA -0.673 55.428 56.100 0.002 0.000 0.912 9 R CB 0.970 31.271 30.300 0.002 0.000 1.030 9 R HN 0.394 nan 8.270 nan 0.000 0.455 10 L N 3.980 125.205 121.223 0.003 0.000 2.325 10 L HA 0.468 4.808 4.340 -0.000 0.000 0.278 10 L C -0.410 176.462 176.870 0.004 0.000 1.023 10 L CA -0.108 54.731 54.840 -0.001 0.000 0.811 10 L CB 1.472 43.533 42.059 0.003 0.000 1.249 10 L HN 0.573 nan 8.230 nan 0.000 0.431 11 K N 2.417 122.807 120.400 -0.018 0.000 2.527 11 K HA 1.016 5.336 4.320 -0.000 0.000 0.260 11 K C -1.524 175.023 176.600 -0.089 0.000 0.937 11 K CA -0.863 55.409 56.287 -0.026 0.000 0.826 11 K CB 2.496 34.972 32.500 -0.039 0.000 1.359 11 K HN 0.632 nan 8.250 nan 0.000 0.434 12 A N 1.346 124.116 122.820 -0.084 0.000 2.483 12 A HA 0.510 4.830 4.320 -0.000 0.000 0.294 12 A C -1.059 176.485 177.584 -0.068 0.000 1.077 12 A CA -1.061 50.841 52.037 -0.225 0.000 0.633 12 A CB 0.041 18.987 19.000 -0.090 0.000 1.318 12 A HN 0.696 nan 8.150 nan 0.000 0.455 13 F N 0.017 120.036 119.950 0.115 0.000 2.754 13 F HA 0.150 4.677 4.527 0.000 0.000 0.297 13 F C 0.010 176.073 175.800 0.437 0.000 1.122 13 F CA -0.040 58.033 58.000 0.122 0.000 1.400 13 F CB 0.532 39.572 39.000 0.067 0.000 1.117 13 F HN 0.355 nan 8.300 nan 0.000 0.587 14 D N 0.002 120.677 120.400 0.457 0.000 2.373 14 D HA 0.052 4.692 4.640 -0.000 0.000 0.227 14 D C 1.214 177.540 176.300 0.043 0.000 1.091 14 D CA -0.109 54.056 54.000 0.275 0.000 0.840 14 D CB 0.417 41.279 40.800 0.104 0.000 1.060 14 D HN 0.210 nan 8.370 nan 0.000 0.502 15 H N 3.695 122.541 119.070 -0.374 0.000 2.333 15 H HA -0.095 4.461 4.556 -0.000 0.000 0.302 15 H C 1.126 176.317 175.328 -0.229 0.000 1.075 15 H CA 0.930 56.598 56.048 -0.635 0.000 1.348 15 H CB -0.028 29.285 29.762 -0.749 0.000 1.393 15 H HN 0.357 nan 8.280 nan 0.000 0.509 16 R N 0.906 120.761 120.500 -1.076 0.000 2.328 16 R HA 0.173 4.513 4.340 -0.000 0.000 0.206 16 R C 1.756 177.883 176.300 -0.288 0.000 0.990 16 R CA 0.682 56.412 56.100 -0.617 0.000 1.085 16 R CB -0.233 29.683 30.300 -0.641 0.000 0.998 16 R HN 0.447 nan 8.270 nan 0.000 0.484 17 L N -1.412 119.686 121.223 -0.209 0.000 2.653 17 L HA 0.308 4.648 4.340 -0.000 0.000 0.230 17 L C 1.820 178.653 176.870 -0.062 0.000 1.055 17 L CA 0.100 54.881 54.840 -0.099 0.000 0.880 17 L CB 0.124 42.151 42.059 -0.053 0.000 1.195 17 L HN 0.163 nan 8.230 nan 0.000 0.492 18 I N 1.137 121.675 120.570 -0.053 0.000 2.193 18 I HA -0.231 3.939 4.170 -0.000 0.000 0.240 18 I C 1.808 177.911 176.117 -0.025 0.000 1.084 18 I CA 1.942 63.232 61.300 -0.016 0.000 1.365 18 I CB -0.099 37.920 38.000 0.032 0.000 1.064 18 I HN 0.519 nan 8.210 nan 0.000 0.410 19 D N 0.019 120.395 120.400 -0.039 0.000 2.263 19 D HA -0.234 4.406 4.640 -0.000 0.000 0.208 19 D C 1.871 178.152 176.300 -0.032 0.000 0.971 19 D CA 0.959 54.942 54.000 -0.028 0.000 0.867 19 D CB -0.461 40.322 40.800 -0.027 0.000 0.929 19 D HN 0.379 nan 8.370 nan 0.000 0.492 20 Q N 1.097 120.870 119.800 -0.046 0.000 1.941 20 Q HA 0.034 4.374 4.340 -0.000 0.000 0.201 20 Q C 2.489 178.473 176.000 -0.027 0.000 0.982 20 Q CA 1.694 57.473 55.803 -0.039 0.000 0.839 20 Q CB -1.094 27.615 28.738 -0.049 0.000 0.904 20 Q HN 0.450 nan 8.270 nan 0.000 0.427 21 A N 0.555 123.359 122.820 -0.027 0.000 2.186 21 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 21 A C 2.251 179.826 177.584 -0.015 0.000 1.159 21 A CA 1.851 53.876 52.037 -0.019 0.000 0.680 21 A CB -0.705 18.284 19.000 -0.019 0.000 0.787 21 A HN 0.389 nan 8.150 nan 0.000 0.467 22 T N -0.657 113.888 114.554 -0.014 0.000 2.809 22 T HA 0.122 4.472 4.350 -0.000 0.000 0.260 22 T C 2.118 176.813 174.700 -0.008 0.000 1.039 22 T CA 1.301 63.396 62.100 -0.008 0.000 1.141 22 T CB -0.247 68.618 68.868 -0.005 0.000 0.869 22 T HN 0.569 nan 8.240 nan 0.000 0.437 23 A N 1.147 123.960 122.820 -0.011 0.000 2.119 23 A HA -0.021 4.299 4.320 -0.000 0.000 0.217 23 A C 2.021 179.599 177.584 -0.009 0.000 1.153 23 A CA 1.145 53.177 52.037 -0.010 0.000 0.692 23 A CB -0.391 18.602 19.000 -0.012 0.000 0.799 23 A HN 0.586 nan 8.150 nan 0.000 0.458 24 E N -0.015 120.178 120.200 -0.011 0.000 2.085 24 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 24 E C 1.731 178.326 176.600 -0.008 0.000 0.994 24 E CA 1.402 57.797 56.400 -0.010 0.000 0.801 24 E CB -0.280 29.413 29.700 -0.011 0.000 0.743 24 E HN 0.728 nan 8.360 nan 0.000 0.453 25 I N 0.634 121.199 120.570 -0.007 0.000 2.333 25 I HA -0.177 3.993 4.170 -0.000 0.000 0.246 25 I C 2.409 178.523 176.117 -0.004 0.000 1.106 25 I CA 0.549 61.846 61.300 -0.006 0.000 1.411 25 I CB -0.265 37.732 38.000 -0.005 0.000 1.082 25 I HN -0.026 nan 8.210 nan 0.000 0.420 26 V N 0.917 120.829 119.914 -0.004 0.000 2.287 26 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 26 V C 2.457 178.549 176.094 -0.003 0.000 1.053 26 V CA 2.147 64.445 62.300 -0.003 0.000 1.027 26 V CB -0.800 31.021 31.823 -0.002 0.000 0.646 26 V HN 0.477 nan 8.190 nan 0.000 0.447 27 E N 0.023 120.221 120.200 -0.004 0.000 2.152 27 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 27 E C 2.208 178.806 176.600 -0.004 0.000 0.983 27 E CA 1.481 57.879 56.400 -0.004 0.000 0.818 27 E CB -0.047 29.650 29.700 -0.005 0.000 0.758 27 E HN 0.614 nan 8.360 nan 0.000 0.467 28 T N 0.442 114.993 114.554 -0.004 0.000 2.881 28 T HA -0.084 4.266 4.350 -0.000 0.000 0.270 28 T C 1.602 176.300 174.700 -0.003 0.000 1.068 28 T CA 0.981 63.079 62.100 -0.004 0.000 1.131 28 T CB -0.050 68.815 68.868 -0.005 0.000 0.871 28 T HN 0.280 nan 8.240 nan 0.000 0.479 29 A N 2.523 125.341 122.820 -0.003 0.000 1.835 29 A HA -0.001 4.319 4.320 -0.000 0.000 0.213 29 A C 1.795 179.378 177.584 -0.002 0.000 1.210 29 A CA 0.856 52.892 52.037 -0.002 0.000 0.605 29 A CB -0.332 18.666 19.000 -0.002 0.000 0.860 29 A HN 0.590 nan 8.150 nan 0.000 0.447 30 K N -0.237 120.162 120.400 -0.002 0.000 3.077 30 K HA 0.103 4.423 4.320 -0.000 0.000 0.269 30 K C 1.021 177.619 176.600 -0.002 0.000 0.973 30 K CA 0.417 56.703 56.287 -0.002 0.000 1.162 30 K CB 0.068 32.567 32.500 -0.001 0.000 1.079 30 K HN 0.497 nan 8.250 nan 0.000 0.456 31 R N 0.017 120.516 120.500 -0.002 0.000 3.007 31 R HA -0.040 4.300 4.340 -0.000 0.000 0.162 31 R C 2.030 178.329 176.300 -0.002 0.000 1.083 31 R CA 0.833 56.931 56.100 -0.002 0.000 1.093 31 R CB -0.306 29.992 30.300 -0.003 0.000 1.305 31 R HN 0.225 nan 8.270 nan 0.000 0.511 32 T N -0.370 114.183 114.554 -0.002 0.000 2.735 32 T HA 0.129 4.479 4.350 -0.000 0.000 0.256 32 T C 1.415 176.114 174.700 -0.002 0.000 1.042 32 T CA 1.276 63.375 62.100 -0.002 0.000 1.147 32 T CB -0.603 68.264 68.868 -0.002 0.000 0.865 32 T HN 0.381 nan 8.240 nan 0.000 0.421 33 G N 1.457 110.256 108.800 -0.002 0.000 2.751 33 G HA2 0.487 4.447 3.960 -0.000 0.000 0.142 33 G HA3 0.487 4.447 3.960 -0.000 0.000 0.142 33 G C 0.160 175.060 174.900 -0.001 0.000 1.783 33 G CA 0.375 45.474 45.100 -0.001 0.000 1.018 33 G HN 1.284 nan 8.290 nan 0.000 0.474 34 A N -4.155 118.665 122.820 -0.001 0.000 2.481 34 A HA 0.550 4.870 4.320 -0.000 0.000 0.295 34 A C 0.108 177.692 177.584 -0.000 0.000 0.986 34 A CA 0.880 52.917 52.037 -0.001 0.000 0.617 34 A CB 0.096 19.096 19.000 -0.001 0.000 1.364 34 A HN 1.434 nan 8.150 nan 0.000 0.452 35 Q N -1.333 118.467 119.800 -0.000 0.000 1.751 35 Q HA -0.225 4.115 4.340 -0.000 0.000 0.335 35 Q C 0.079 176.079 176.000 0.000 0.000 0.787 35 Q CA 3.506 59.309 55.803 0.000 0.000 0.953 35 Q CB -1.718 27.020 28.738 0.000 0.000 2.529 35 Q HN 2.576 nan 8.270 nan 0.000 0.675 36 V N 0.156 120.071 119.914 0.000 0.000 3.585 36 V HA -0.222 3.898 4.120 -0.000 0.000 0.489 36 V C 0.102 176.197 176.094 0.001 0.000 0.682 36 V CA 1.199 63.499 62.300 0.001 0.000 2.013 36 V CB -0.709 31.114 31.823 0.000 0.000 2.442 36 V HN 0.559 nan 8.190 nan 0.000 0.504 37 R N 3.775 124.276 120.500 0.002 0.000 4.902 37 R HA 0.362 4.702 4.340 -0.000 0.000 0.201 37 R C 1.294 177.596 176.300 0.003 0.000 2.020 37 R CA 0.861 56.962 56.100 0.003 0.000 1.674 37 R CB -0.327 29.975 30.300 0.003 0.000 1.349 37 R HN 1.646 nan 8.270 nan 0.000 0.813 38 G N 2.633 111.434 108.800 0.003 0.000 2.907 38 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.242 38 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.242 38 G C -2.371 172.532 174.900 0.004 0.000 1.448 38 G CA -0.811 44.291 45.100 0.003 0.000 0.911 38 G HN 0.271 nan 8.290 nan 0.000 0.553 39 P HA 0.410 nan 4.420 nan 0.000 0.234 39 P C 0.248 177.555 177.300 0.011 0.000 1.799 39 P CA -0.431 62.674 63.100 0.007 0.000 1.118 39 P CB -0.125 31.578 31.700 0.005 0.000 1.827 40 I N 5.642 126.218 120.570 0.011 0.000 2.533 40 I HA 0.056 4.226 4.170 -0.000 0.000 0.284 40 I C -0.651 175.478 176.117 0.020 0.000 1.109 40 I CA -1.845 59.464 61.300 0.014 0.000 1.412 40 I CB 0.697 38.705 38.000 0.012 0.000 1.396 40 I HN 0.117 nan 8.210 nan 0.000 0.543 41 P HA -0.093 nan 4.420 nan 0.000 0.210 41 P C 0.423 177.746 177.300 0.038 0.000 1.191 41 P CA 0.787 63.907 63.100 0.033 0.000 0.917 41 P CB 0.556 32.275 31.700 0.032 0.000 0.778 42 L N -3.131 118.111 121.223 0.031 0.000 0.594 42 L HA -0.070 4.270 4.340 -0.000 0.000 0.356 42 L C -2.382 174.510 176.870 0.037 0.000 0.969 42 L CA -0.786 54.072 54.840 0.030 0.000 1.223 42 L CB -2.100 39.977 42.059 0.029 0.000 0.040 42 L HN 0.143 nan 8.230 nan 0.000 0.092 43 P HA 0.269 nan 4.420 nan 0.000 0.282 43 P C -0.936 176.386 177.300 0.038 0.000 1.249 43 P CA -0.247 62.871 63.100 0.030 0.000 0.806 43 P CB 1.149 32.859 31.700 0.018 0.000 0.984 44 T N 3.308 117.887 114.554 0.041 0.000 2.806 44 T HA 0.321 4.671 4.350 -0.000 0.000 0.290 44 T C 0.335 175.040 174.700 0.007 0.000 0.966 44 T CA -0.684 61.441 62.100 0.041 0.000 1.060 44 T CB 0.577 69.489 68.868 0.075 0.000 0.927 44 T HN 0.191 nan 8.240 nan 0.000 0.485 45 R N 3.360 123.856 120.500 -0.007 0.000 2.198 45 R HA 0.245 4.585 4.340 -0.000 0.000 0.339 45 R C 0.020 176.296 176.300 -0.041 0.000 1.020 45 R CA -0.491 55.599 56.100 -0.017 0.000 0.864 45 R CB 0.618 30.918 30.300 0.001 0.000 1.105 45 R HN 0.698 nan 8.270 nan 0.000 0.463 46 K N 2.296 122.661 120.400 -0.059 0.000 2.404 46 K HA 0.315 4.635 4.320 -0.000 0.000 0.257 46 K C -0.531 175.978 176.600 -0.152 0.000 1.026 46 K CA -0.451 55.780 56.287 -0.093 0.000 0.951 46 K CB 1.621 34.077 32.500 -0.074 0.000 1.203 46 K HN 0.324 nan 8.250 nan 0.000 0.446 47 E N 3.942 124.012 120.200 -0.216 0.000 2.001 47 E HA 0.142 4.492 4.350 -0.000 0.000 0.279 47 E C -0.589 175.554 176.600 -0.762 0.000 1.045 47 E CA -0.642 55.528 56.400 -0.384 0.000 0.833 47 E CB 0.765 30.282 29.700 -0.304 0.000 1.077 47 E HN 0.289 nan 8.360 nan 0.000 0.397 48 R N 1.789 121.934 120.500 -0.591 0.000 2.582 48 R HA 0.383 4.723 4.340 -0.000 0.000 0.271 48 R C -0.662 175.129 176.300 -0.849 0.000 1.078 48 R CA 0.215 55.964 56.100 -0.585 0.000 1.127 48 R CB 0.464 30.610 30.300 -0.257 0.000 1.038 48 R HN 0.354 nan 8.270 nan 0.000 0.500 49 F N -0.770 119.177 119.950 -0.005 0.000 2.569 49 F HA 0.428 4.954 4.527 -0.000 0.000 0.312 49 F C 0.035 175.788 175.800 -0.078 0.000 1.109 49 F CA -1.014 56.979 58.000 -0.012 0.000 0.919 49 F CB 2.210 41.235 39.000 0.041 0.000 1.211 49 F HN 0.373 nan 8.300 nan 0.000 0.446 50 T N 0.911 115.503 114.554 0.063 0.000 2.841 50 T HA 0.759 5.109 4.350 -0.000 0.000 0.285 50 T C -1.097 173.573 174.700 -0.051 0.000 0.991 50 T CA -0.660 61.397 62.100 -0.072 0.000 0.966 50 T CB 1.153 69.972 68.868 -0.082 0.000 0.962 50 T HN 0.875 nan 8.240 nan 0.000 0.438 51 V N 2.690 122.537 119.914 -0.112 0.000 2.864 51 V HA 0.708 4.828 4.120 -0.000 0.000 0.314 51 V C 0.060 176.118 176.094 -0.060 0.000 1.073 51 V CA -1.463 60.807 62.300 -0.051 0.000 0.956 51 V CB 1.371 33.193 31.823 -0.001 0.000 1.023 51 V HN 1.027 nan 8.190 nan 0.000 0.435 52 L N 2.818 124.023 121.223 -0.030 0.000 2.506 52 L HA 0.220 4.560 4.340 -0.000 0.000 0.281 52 L C 1.298 178.162 176.870 -0.011 0.000 1.228 52 L CA 0.356 55.181 54.840 -0.024 0.000 0.850 52 L CB 0.575 42.624 42.059 -0.018 0.000 1.110 52 L HN 0.782 nan 8.230 nan 0.000 0.496 53 I N 0.081 120.647 120.570 -0.006 0.000 3.708 53 I HA 0.026 4.196 4.170 -0.000 0.000 0.302 53 I C 1.023 177.154 176.117 0.024 0.000 1.255 53 I CA 0.355 61.663 61.300 0.014 0.000 1.362 53 I CB 0.675 38.682 38.000 0.011 0.000 1.100 53 I HN 0.588 nan 8.210 nan 0.000 0.434 54 S N 1.456 117.168 115.700 0.020 0.000 2.480 54 S HA 0.362 4.832 4.470 -0.000 0.000 0.286 54 S C -1.109 173.513 174.600 0.038 0.000 1.180 54 S CA -1.529 56.691 58.200 0.032 0.000 1.075 54 S CB 1.123 64.345 63.200 0.036 0.000 0.996 54 S HN 0.113 nan 8.310 nan 0.000 0.487 55 P HA -0.122 nan 4.420 nan 0.000 0.215 55 P C -0.039 177.312 177.300 0.085 0.000 1.153 55 P CA 1.351 64.487 63.100 0.060 0.000 0.853 55 P CB -0.080 31.660 31.700 0.066 0.000 0.788 56 H N -1.193 117.878 119.070 0.003 0.000 2.600 56 H HA 0.442 4.998 4.556 0.000 0.000 0.357 56 H C 0.012 175.340 175.328 0.001 0.000 1.106 56 H CA -0.708 55.341 56.048 0.002 0.000 1.193 56 H CB 1.580 31.342 29.762 0.001 0.000 1.594 56 H HN -0.091 nan 8.280 nan 0.000 0.526 57 V N 4.138 123.948 119.914 -0.174 0.000 3.718 57 V HA -0.388 3.732 4.120 -0.000 0.000 0.454 57 V C -0.557 175.547 176.094 0.017 0.000 1.818 57 V CA 1.458 63.736 62.300 -0.037 0.000 2.192 57 V CB -0.250 31.647 31.823 0.123 0.000 2.097 57 V HN 1.298 nan 8.190 nan 0.000 0.520 58 N N -0.600 118.109 118.700 0.017 0.000 2.890 58 N HA -0.133 4.607 4.740 -0.000 0.000 0.257 58 N C 0.195 175.703 175.510 -0.003 0.000 1.111 58 N CA 1.067 54.125 53.050 0.013 0.000 0.669 58 N CB -0.772 37.730 38.487 0.025 0.000 0.950 58 N HN 0.959 nan 8.380 nan 0.000 0.568 59 K N -0.941 119.453 120.400 -0.011 0.000 2.365 59 K HA 0.097 4.417 4.320 -0.000 0.000 0.197 59 K C 0.772 177.361 176.600 -0.017 0.000 1.042 59 K CA 1.115 57.391 56.287 -0.018 0.000 0.987 59 K CB 0.147 32.634 32.500 -0.022 0.000 0.779 59 K HN 0.151 nan 8.250 nan 0.000 0.484 60 D N 1.270 121.663 120.400 -0.012 0.000 2.348 60 D HA 0.049 4.689 4.640 -0.000 0.000 0.216 60 D C 1.412 177.703 176.300 -0.016 0.000 0.970 60 D CA 0.878 54.870 54.000 -0.014 0.000 0.889 60 D CB 0.063 40.858 40.800 -0.009 0.000 0.912 60 D HN 0.365 nan 8.370 nan 0.000 0.524 61 A N 0.983 123.795 122.820 -0.014 0.000 2.279 61 A HA 0.014 4.334 4.320 -0.000 0.000 0.190 61 A C 0.625 178.192 177.584 -0.028 0.000 1.210 61 A CA 0.769 52.798 52.037 -0.014 0.000 0.768 61 A CB -0.310 18.686 19.000 -0.006 0.000 0.887 61 A HN 0.201 nan 8.150 nan 0.000 0.530 62 R N -1.966 118.513 120.500 -0.035 0.000 1.024 62 R HA -0.103 4.237 4.340 -0.000 0.000 0.429 62 R C -1.735 174.506 176.300 -0.099 0.000 1.365 62 R CA 0.716 56.776 56.100 -0.065 0.000 1.302 62 R CB -0.844 29.417 30.300 -0.065 0.000 3.631 62 R HN 0.711 nan 8.270 nan 0.000 0.508 63 D N 1.239 121.526 120.400 -0.187 0.000 2.481 63 D HA 0.260 4.900 4.640 -0.000 0.000 0.244 63 D C -0.882 175.097 176.300 -0.534 0.000 1.057 63 D CA -0.447 53.356 54.000 -0.328 0.000 0.848 63 D CB 1.457 42.036 40.800 -0.369 0.000 1.388 63 D HN 0.258 nan 8.370 nan 0.000 0.475 64 Q N 2.726 122.259 119.800 -0.444 0.000 2.413 64 Q HA 0.300 4.640 4.340 -0.000 0.000 0.258 64 Q C -0.874 175.000 176.000 -0.211 0.000 1.037 64 Q CA -0.564 55.047 55.803 -0.321 0.000 0.764 64 Q CB 1.466 30.121 28.738 -0.138 0.000 1.217 64 Q HN 0.460 nan 8.270 nan 0.000 0.490 65 Y N 0.694 121.043 120.300 0.081 0.000 2.419 65 Y HA 0.410 4.960 4.550 -0.000 0.000 0.328 65 Y C 0.637 176.596 175.900 0.099 0.000 1.162 65 Y CA -1.053 57.110 58.100 0.105 0.000 1.174 65 Y CB 1.529 40.079 38.460 0.151 0.000 1.228 65 Y HN 0.521 nan 8.280 nan 0.000 0.473 66 E N 1.526 121.857 120.200 0.218 0.000 2.392 66 E HA 0.664 5.014 4.350 -0.000 0.000 0.269 66 E C -1.779 174.860 176.600 0.064 0.000 0.924 66 E CA -0.900 55.528 56.400 0.046 0.000 0.784 66 E CB 2.377 32.059 29.700 -0.031 0.000 1.292 66 E HN 0.651 nan 8.360 nan 0.000 0.447 67 I N 2.316 122.869 120.570 -0.029 0.000 2.521 67 I HA 0.315 4.485 4.170 -0.000 0.000 0.277 67 I C -0.237 175.793 176.117 -0.144 0.000 1.054 67 I CA -0.722 60.505 61.300 -0.120 0.000 1.117 67 I CB 1.325 39.222 38.000 -0.172 0.000 1.217 67 I HN 0.407 nan 8.210 nan 0.000 0.469 68 R N 3.593 124.028 120.500 -0.108 0.000 2.491 68 R HA 0.343 4.683 4.340 -0.000 0.000 0.283 68 R C -0.373 175.799 176.300 -0.213 0.000 1.072 68 R CA 0.100 56.124 56.100 -0.127 0.000 1.048 68 R CB 0.745 31.014 30.300 -0.051 0.000 0.983 68 R HN 0.396 nan 8.270 nan 0.000 0.450 69 T N 4.283 118.724 114.554 -0.190 0.000 2.977 69 T HA 0.200 4.550 4.350 -0.000 0.000 0.346 69 T C -0.510 174.076 174.700 -0.189 0.000 1.140 69 T CA -0.835 61.191 62.100 -0.123 0.000 1.040 69 T CB 0.101 69.032 68.868 0.105 0.000 1.046 69 T HN 0.489 nan 8.240 nan 0.000 0.494 70 H N 2.766 121.911 119.070 0.125 0.000 2.525 70 H HA 0.498 5.054 4.556 -0.000 0.000 0.339 70 H C -0.436 174.923 175.328 0.052 0.000 1.109 70 H CA -0.813 55.284 56.048 0.082 0.000 1.352 70 H CB 1.343 31.165 29.762 0.100 0.000 1.461 70 H HN 0.233 nan 8.280 nan 0.000 0.533 71 L N 2.133 123.447 121.223 0.152 0.000 2.303 71 L HA 0.516 4.856 4.340 -0.000 0.000 0.266 71 L C 0.271 177.185 176.870 0.072 0.000 1.011 71 L CA -0.856 54.035 54.840 0.085 0.000 0.818 71 L CB 1.917 44.007 42.059 0.052 0.000 1.326 71 L HN 0.671 nan 8.230 nan 0.000 0.435 72 R N 0.851 121.378 120.500 0.045 0.000 2.781 72 R HA 0.438 4.778 4.340 -0.000 0.000 0.269 72 R C -0.035 176.277 176.300 0.020 0.000 1.025 72 R CA -0.675 55.444 56.100 0.032 0.000 0.914 72 R CB 1.856 32.172 30.300 0.027 0.000 1.236 72 R HN 0.425 nan 8.270 nan 0.000 0.465 73 L N 0.584 121.816 121.223 0.016 0.000 2.586 73 L HA 0.139 4.479 4.340 -0.000 0.000 0.204 73 L C 1.033 177.908 176.870 0.007 0.000 1.053 73 L CA 0.880 55.727 54.840 0.011 0.000 0.856 73 L CB -0.101 41.965 42.059 0.011 0.000 1.192 73 L HN 0.529 nan 8.230 nan 0.000 0.484 74 V N -0.037 119.881 119.914 0.006 0.000 0.670 74 V HA -0.378 3.742 4.120 -0.000 0.000 0.092 74 V C 0.331 176.427 176.094 0.003 0.000 1.088 74 V CA 1.686 63.989 62.300 0.004 0.000 3.165 74 V CB -1.170 30.654 31.823 0.002 0.000 0.357 74 V HN 0.661 nan 8.190 nan 0.000 0.335 75 D N 0.282 120.684 120.400 0.003 0.000 4.044 75 D HA -0.134 4.506 4.640 -0.000 0.000 0.242 75 D C -0.706 175.595 176.300 0.002 0.000 1.076 75 D CA 1.150 55.152 54.000 0.002 0.000 1.171 75 D CB -0.698 40.103 40.800 0.003 0.000 0.866 75 D HN 0.712 nan 8.370 nan 0.000 0.413 76 I N 2.054 122.624 120.570 0.001 0.000 2.428 76 I HA 0.254 4.424 4.170 -0.000 0.000 0.296 76 I C 1.560 177.677 176.117 0.000 0.000 0.985 76 I CA -0.992 60.308 61.300 0.000 0.000 1.260 76 I CB 1.743 39.743 38.000 -0.000 0.000 1.389 76 I HN 0.090 nan 8.210 nan 0.000 0.484 77 V N 2.923 122.838 119.914 0.000 0.000 3.263 77 V HA 0.065 4.185 4.120 -0.000 0.000 0.248 77 V C 0.505 176.599 176.094 0.000 0.000 1.145 77 V CA 0.904 63.204 62.300 0.000 0.000 1.107 77 V CB -0.152 31.671 31.823 0.001 0.000 0.797 77 V HN 0.636 nan 8.190 nan 0.000 0.467 78 E N 2.023 122.223 120.200 -0.000 0.000 2.173 78 E HA 0.273 4.623 4.350 -0.000 0.000 0.249 78 E C -2.554 174.045 176.600 -0.000 0.000 0.923 78 E CA -2.880 53.519 56.400 -0.000 0.000 0.754 78 E CB 0.981 30.680 29.700 -0.000 0.000 1.177 78 E HN 0.217 nan 8.360 nan 0.000 0.430 79 P HA 0.058 nan 4.420 nan 0.000 0.264 79 P C -0.687 176.612 177.300 -0.001 0.000 1.537 79 P CA -0.187 62.913 63.100 -0.001 0.000 1.189 79 P CB 0.097 31.797 31.700 -0.001 0.000 1.687 80 T N 3.428 117.982 114.554 -0.001 0.000 2.767 80 T HA 0.078 4.428 4.350 -0.000 0.000 0.288 80 T C 1.511 176.210 174.700 -0.001 0.000 0.963 80 T CA -0.441 61.658 62.100 -0.001 0.000 1.019 80 T CB 1.060 69.927 68.868 -0.001 0.000 0.923 80 T HN 0.266 nan 8.240 nan 0.000 0.468 81 E N 2.777 122.976 120.200 -0.001 0.000 2.253 81 E HA -0.217 4.133 4.350 -0.000 0.000 0.202 81 E C 1.585 178.184 176.600 -0.001 0.000 1.014 81 E CA 1.478 57.877 56.400 -0.001 0.000 0.823 81 E CB -0.019 29.680 29.700 -0.001 0.000 0.736 81 E HN 0.677 nan 8.360 nan 0.000 0.478 82 K N -0.048 120.351 120.400 -0.001 0.000 1.991 82 K HA -0.048 4.272 4.320 -0.000 0.000 0.207 82 K C 2.423 179.022 176.600 -0.002 0.000 1.045 82 K CA 1.549 57.835 56.287 -0.002 0.000 0.937 82 K CB -0.478 32.021 32.500 -0.002 0.000 0.720 82 K HN 0.045 nan 8.250 nan 0.000 0.438 83 T N 0.988 115.541 114.554 -0.002 0.000 2.821 83 T HA -0.092 4.258 4.350 -0.000 0.000 0.267 83 T C 1.895 176.594 174.700 -0.002 0.000 1.046 83 T CA 0.871 62.970 62.100 -0.002 0.000 1.139 83 T CB -0.184 68.683 68.868 -0.002 0.000 0.871 83 T HN 0.049 nan 8.240 nan 0.000 0.454 84 V N 1.255 121.168 119.914 -0.002 0.000 2.407 84 V HA -0.114 4.006 4.120 -0.000 0.000 0.248 84 V C 2.226 178.319 176.094 -0.002 0.000 1.055 84 V CA 2.560 64.858 62.300 -0.002 0.000 1.049 84 V CB -0.556 31.266 31.823 -0.002 0.000 0.662 84 V HN 0.500 nan 8.190 nan 0.000 0.455 85 D N -0.772 119.627 120.400 -0.002 0.000 2.317 85 D HA 0.039 4.679 4.640 -0.000 0.000 0.211 85 D C 2.007 178.305 176.300 -0.003 0.000 0.966 85 D CA 1.081 55.080 54.000 -0.002 0.000 0.876 85 D CB 0.135 40.934 40.800 -0.002 0.000 0.927 85 D HN 0.532 nan 8.370 nan 0.000 0.519 86 A N 0.971 123.790 122.820 -0.003 0.000 1.840 86 A HA -0.083 4.237 4.320 -0.000 0.000 0.214 86 A C 2.163 179.745 177.584 -0.004 0.000 1.198 86 A CA 0.862 52.897 52.037 -0.003 0.000 0.608 86 A CB -0.947 18.052 19.000 -0.003 0.000 0.839 86 A HN 0.332 nan 8.150 nan 0.000 0.443 87 L N -0.550 120.671 121.223 -0.004 0.000 1.997 87 L HA -0.174 4.166 4.340 -0.000 0.000 0.227 87 L C 0.638 177.505 176.870 -0.005 0.000 1.087 87 L CA 1.882 56.719 54.840 -0.004 0.000 0.797 87 L CB -0.934 41.123 42.059 -0.004 0.000 0.902 87 L HN 0.297 nan 8.230 nan 0.000 0.441 88 M N -0.203 119.394 119.600 -0.004 0.000 2.246 88 M HA -0.108 4.372 4.480 -0.000 0.000 0.327 88 M C 1.345 177.643 176.300 -0.004 0.000 1.090 88 M CA 0.806 56.103 55.300 -0.004 0.000 1.087 88 M CB -0.330 32.268 32.600 -0.004 0.000 1.587 88 M HN 0.295 nan 8.290 nan 0.000 0.444 89 R N 0.621 121.119 120.500 -0.005 0.000 4.024 89 R HA -0.189 4.151 4.340 -0.000 0.000 0.391 89 R C -0.571 175.726 176.300 -0.005 0.000 1.157 89 R CA 1.192 57.289 56.100 -0.005 0.000 1.215 89 R CB -1.628 28.670 30.300 -0.004 0.000 1.738 89 R HN 0.705 nan 8.270 nan 0.000 0.566 90 L N 0.085 121.305 121.223 -0.005 0.000 2.783 90 L HA 0.288 4.628 4.340 -0.000 0.000 0.265 90 L C 0.399 177.265 176.870 -0.007 0.000 1.398 90 L CA -0.261 54.576 54.840 -0.006 0.000 0.802 90 L CB 0.954 43.010 42.059 -0.005 0.000 1.126 90 L HN 0.138 nan 8.230 nan 0.000 0.529 91 D N 0.283 120.678 120.400 -0.008 0.000 2.514 91 D HA 0.027 4.667 4.640 -0.000 0.000 0.249 91 D C 1.167 177.461 176.300 -0.010 0.000 1.036 91 D CA -0.038 53.957 54.000 -0.009 0.000 0.911 91 D CB 0.068 40.863 40.800 -0.009 0.000 1.145 91 D HN 0.268 nan 8.370 nan 0.000 0.495 92 L N -0.877 120.340 121.223 -0.010 0.000 5.807 92 L HA -0.204 4.136 4.340 -0.000 0.000 0.254 92 L C 0.457 177.319 176.870 -0.013 0.000 1.298 92 L CA 0.840 55.674 54.840 -0.010 0.000 1.619 92 L CB -1.691 40.362 42.059 -0.009 0.000 2.192 92 L HN 0.608 nan 8.230 nan 0.000 0.891 93 A N -1.122 121.690 122.820 -0.013 0.000 1.641 93 A HA 0.367 4.687 4.320 -0.000 0.000 0.211 93 A C 0.281 177.855 177.584 -0.017 0.000 1.300 93 A CA 0.405 52.433 52.037 -0.015 0.000 0.653 93 A CB -1.959 17.031 19.000 -0.017 0.000 1.164 93 A HN 2.412 nan 8.150 nan 0.000 0.206 94 A N 2.160 124.971 122.820 -0.015 0.000 2.302 94 A HA 0.892 5.212 4.320 -0.000 0.000 0.285 94 A C 1.942 179.512 177.584 -0.024 0.000 1.105 94 A CA 0.721 52.748 52.037 -0.018 0.000 0.816 94 A CB 0.437 19.431 19.000 -0.011 0.000 1.067 94 A HN 2.976 nan 8.150 nan 0.000 0.489 95 G N -0.575 108.202 108.800 -0.037 0.000 2.137 95 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.237 95 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.237 95 G C -0.044 174.796 174.900 -0.101 0.000 1.002 95 G CA 0.173 45.235 45.100 -0.064 0.000 0.702 95 G HN 1.905 nan 8.290 nan 0.000 0.515 96 V N -0.649 119.219 119.914 -0.077 0.000 2.380 96 V HA 0.483 4.603 4.120 -0.000 0.000 0.268 96 V C 0.110 176.163 176.094 -0.067 0.000 1.008 96 V CA -0.963 61.292 62.300 -0.075 0.000 0.823 96 V CB 1.210 33.008 31.823 -0.042 0.000 1.053 96 V HN 0.288 nan 8.190 nan 0.000 0.446 97 D N 3.402 123.748 120.400 -0.090 0.000 2.533 97 D HA 0.262 4.902 4.640 -0.000 0.000 0.236 97 D C 0.042 176.317 176.300 -0.042 0.000 1.137 97 D CA 0.592 54.553 54.000 -0.066 0.000 0.867 97 D CB 1.176 41.928 40.800 -0.079 0.000 1.170 97 D HN 0.652 nan 8.370 nan 0.000 0.474 98 V N 1.243 121.139 119.914 -0.030 0.000 2.588 98 V HA 0.594 4.714 4.120 -0.000 0.000 0.304 98 V C -0.773 175.312 176.094 -0.014 0.000 1.042 98 V CA -0.896 61.392 62.300 -0.019 0.000 0.877 98 V CB 1.656 33.469 31.823 -0.016 0.000 0.996 98 V HN 0.525 nan 8.190 nan 0.000 0.425 99 Q N 3.972 123.766 119.800 -0.010 0.000 2.323 99 Q HA 0.631 4.971 4.340 -0.000 0.000 0.271 99 Q C 0.229 176.226 176.000 -0.004 0.000 1.048 99 Q CA -0.670 55.129 55.803 -0.007 0.000 0.792 99 Q CB 2.874 31.609 28.738 -0.006 0.000 1.280 99 Q HN 0.917 nan 8.270 nan 0.000 0.441 100 I N -2.930 117.638 120.570 -0.004 0.000 4.244 100 I HA 0.212 4.382 4.170 -0.000 0.000 0.318 100 I C 0.506 176.622 176.117 -0.001 0.000 1.282 100 I CA -0.241 61.058 61.300 -0.002 0.000 1.276 100 I CB 0.587 38.585 38.000 -0.003 0.000 1.183 100 I HN 0.265 nan 8.210 nan 0.000 0.431 101 S N 2.326 118.026 115.700 -0.002 0.000 2.641 101 S HA 0.265 4.735 4.470 -0.000 0.000 0.251 101 S C 0.450 175.050 174.600 0.000 0.000 1.332 101 S CA -0.390 57.810 58.200 -0.001 0.000 0.968 101 S CB 0.563 63.763 63.200 -0.001 0.000 0.987 101 S HN 0.111 nan 8.310 nan 0.000 0.587 102 L N 0.000 121.223 121.223 0.001 0.000 2.949 102 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 102 L CA 0.000 54.841 54.840 0.001 0.000 0.813 102 L CB 0.000 42.060 42.059 0.001 0.000 0.961 102 L HN 0.000 nan 8.230 nan 0.000 0.502