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 2qan_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 0.000 176.302 176.300 0.004 0.000 0.893 5 R CA 0.000 56.102 56.100 0.004 0.000 0.921 5 R CB 0.000 30.302 30.300 0.003 0.000 0.687 6 I N 2.496 123.069 120.570 0.004 0.000 2.389 6 I HA 0.477 4.647 4.170 0.000 0.000 0.288 6 I C -0.084 176.037 176.117 0.006 0.000 0.999 6 I CA -1.100 60.203 61.300 0.005 0.000 1.129 6 I CB 1.862 39.864 38.000 0.004 0.000 1.288 6 I HN 0.026 nan 8.210 nan 0.000 0.444 7 R N 5.612 126.116 120.500 0.007 0.000 2.459 7 R HA 0.654 4.994 4.340 0.000 0.000 0.281 7 R C -1.102 175.203 176.300 0.009 0.000 1.050 7 R CA -0.770 55.335 56.100 0.008 0.000 1.055 7 R CB 1.425 31.731 30.300 0.009 0.000 1.045 7 R HN 0.412 nan 8.270 nan 0.000 0.495 8 I N 2.609 123.185 120.570 0.010 0.000 2.493 8 I HA 0.222 4.392 4.170 0.000 0.000 0.279 8 I C -0.210 175.916 176.117 0.015 0.000 1.045 8 I CA -0.423 60.883 61.300 0.011 0.000 1.106 8 I CB 1.338 39.344 38.000 0.009 0.000 1.216 8 I HN 0.190 nan 8.210 nan 0.000 0.459 9 R N 6.403 126.912 120.500 0.016 0.000 2.325 9 R HA 0.386 4.726 4.340 0.000 0.000 0.323 9 R C -0.703 175.611 176.300 0.024 0.000 1.177 9 R CA -0.259 55.853 56.100 0.021 0.000 1.018 9 R CB 0.229 30.541 30.300 0.020 0.000 1.070 9 R HN 0.563 nan 8.270 nan 0.000 0.495 10 L N 4.040 125.281 121.223 0.030 0.000 2.265 10 L HA 0.334 4.674 4.340 0.000 0.000 0.288 10 L C 0.421 177.323 176.870 0.053 0.000 1.058 10 L CA -0.084 54.776 54.840 0.034 0.000 0.809 10 L CB 0.867 42.945 42.059 0.033 0.000 1.179 10 L HN 0.230 nan 8.230 nan 0.000 0.429 11 K N 3.753 124.183 120.400 0.051 0.000 2.507 11 K HA 0.767 5.087 4.320 0.000 0.000 0.252 11 K C -1.074 175.573 176.600 0.077 0.000 0.943 11 K CA -0.486 55.849 56.287 0.080 0.000 0.808 11 K CB 2.615 35.157 32.500 0.070 0.000 1.142 11 K HN 0.624 nan 8.250 nan 0.000 0.426 12 A N 2.543 125.456 122.820 0.154 0.000 2.469 12 A HA 0.600 4.920 4.320 0.000 0.000 0.299 12 A C -0.197 177.622 177.584 0.391 0.000 1.098 12 A CA -0.737 51.401 52.037 0.168 0.000 0.737 12 A CB 0.645 19.728 19.000 0.139 0.000 1.312 12 A HN 0.785 nan 8.150 nan 0.000 0.414 13 F N 0.152 120.179 119.950 0.128 0.000 2.335 13 F HA 0.020 4.547 4.527 -0.000 0.000 0.296 13 F C 0.351 176.327 175.800 0.293 0.000 1.091 13 F CA 0.366 58.447 58.000 0.135 0.000 1.399 13 F CB 0.449 39.495 39.000 0.077 0.000 1.067 13 F HN 0.613 nan 8.300 nan 0.000 0.520 14 D N -0.747 119.942 120.400 0.481 0.000 2.505 14 D HA 0.063 4.703 4.640 0.000 0.000 0.249 14 D C 0.645 177.048 176.300 0.172 0.000 1.082 14 D CA -0.353 53.889 54.000 0.403 0.000 0.839 14 D CB 0.801 41.743 40.800 0.237 0.000 1.317 14 D HN 0.222 nan 8.370 nan 0.000 0.497 15 H N 2.150 120.994 119.070 -0.376 0.000 2.387 15 H HA -0.154 4.402 4.556 0.000 0.000 0.299 15 H C 1.479 176.700 175.328 -0.178 0.000 1.099 15 H CA 1.126 56.868 56.048 -0.510 0.000 1.315 15 H CB -0.112 29.257 29.762 -0.656 0.000 1.380 15 H HN 0.444 nan 8.280 nan 0.000 0.513 16 R N 0.470 120.489 120.500 -0.802 0.000 2.091 16 R HA -0.091 4.249 4.340 0.000 0.000 0.238 16 R C 2.739 178.899 176.300 -0.233 0.000 1.136 16 R CA 1.501 57.264 56.100 -0.563 0.000 0.959 16 R CB -0.202 29.865 30.300 -0.389 0.000 0.856 16 R HN 0.405 nan 8.270 nan 0.000 0.437 17 L N 0.190 121.336 121.223 -0.127 0.000 1.993 17 L HA -0.176 4.164 4.340 0.000 0.000 0.206 17 L C 2.431 179.278 176.870 -0.039 0.000 1.074 17 L CA 1.072 55.880 54.840 -0.053 0.000 0.746 17 L CB -0.386 41.672 42.059 -0.001 0.000 0.896 17 L HN 0.210 nan 8.230 nan 0.000 0.435 18 I N 0.830 121.394 120.570 -0.011 0.000 2.113 18 I HA -0.415 3.755 4.170 0.000 0.000 0.242 18 I C 1.891 178.000 176.117 -0.013 0.000 1.057 18 I CA 2.010 63.317 61.300 0.011 0.000 1.314 18 I CB -0.405 37.629 38.000 0.057 0.000 1.022 18 I HN 0.350 nan 8.210 nan 0.000 0.408 19 D N -0.009 120.364 120.400 -0.044 0.000 2.133 19 D HA -0.242 4.398 4.640 0.000 0.000 0.195 19 D C 2.243 178.523 176.300 -0.034 0.000 0.997 19 D CA 1.505 55.481 54.000 -0.040 0.000 0.840 19 D CB -0.314 40.446 40.800 -0.067 0.000 0.947 19 D HN 0.567 nan 8.370 nan 0.000 0.452 20 Q N 0.090 119.863 119.800 -0.044 0.000 2.020 20 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 20 Q C 2.304 178.291 176.000 -0.020 0.000 0.982 20 Q CA 1.518 57.301 55.803 -0.033 0.000 0.838 20 Q CB -0.222 28.493 28.738 -0.038 0.000 0.899 20 Q HN 0.269 nan 8.270 nan 0.000 0.423 21 A N 0.630 123.440 122.820 -0.016 0.000 1.940 21 A HA -0.213 4.107 4.320 0.000 0.000 0.219 21 A C 2.241 179.822 177.584 -0.005 0.000 1.176 21 A CA 2.034 54.065 52.037 -0.009 0.000 0.631 21 A CB -0.929 18.068 19.000 -0.005 0.000 0.814 21 A HN 0.363 nan 8.150 nan 0.000 0.446 22 T N 0.332 114.884 114.554 -0.002 0.000 2.668 22 T HA 0.023 4.373 4.350 0.000 0.000 0.262 22 T C 2.239 176.939 174.700 -0.002 0.000 1.045 22 T CA 1.601 63.702 62.100 0.002 0.000 1.152 22 T CB -0.629 68.243 68.868 0.006 0.000 0.864 22 T HN 0.612 nan 8.240 nan 0.000 0.419 23 A N 0.996 123.813 122.820 -0.006 0.000 2.139 23 A HA -0.165 4.155 4.320 0.000 0.000 0.221 23 A C 2.124 179.704 177.584 -0.006 0.000 1.159 23 A CA 1.957 53.990 52.037 -0.007 0.000 0.662 23 A CB -0.586 18.408 19.000 -0.011 0.000 0.796 23 A HN 0.674 nan 8.150 nan 0.000 0.463 24 E N -0.255 119.941 120.200 -0.007 0.000 2.057 24 E HA -0.043 4.307 4.350 0.000 0.000 0.190 24 E C 1.807 178.404 176.600 -0.004 0.000 0.969 24 E CA 0.674 57.070 56.400 -0.007 0.000 0.812 24 E CB -0.190 29.505 29.700 -0.009 0.000 0.777 24 E HN 0.594 nan 8.360 nan 0.000 0.455 25 I N 0.922 121.491 120.570 -0.003 0.000 2.194 25 I HA -0.282 3.888 4.170 0.000 0.000 0.246 25 I C 2.328 178.445 176.117 -0.000 0.000 1.093 25 I CA 0.868 62.167 61.300 -0.001 0.000 1.355 25 I CB -0.200 37.800 38.000 0.001 0.000 1.046 25 I HN 0.097 nan 8.210 nan 0.000 0.413 26 V N 0.336 120.250 119.914 0.000 0.000 2.323 26 V HA -0.257 3.863 4.120 0.000 0.000 0.244 26 V C 2.443 178.537 176.094 -0.000 0.000 1.041 26 V CA 1.864 64.164 62.300 0.001 0.000 1.025 26 V CB -0.655 31.169 31.823 0.002 0.000 0.656 26 V HN 0.444 nan 8.190 nan 0.000 0.451 27 E N 0.712 120.911 120.200 -0.002 0.000 2.033 27 E HA -0.299 4.051 4.350 0.000 0.000 0.199 27 E C 2.353 178.952 176.600 -0.002 0.000 1.011 27 E CA 2.539 58.937 56.400 -0.002 0.000 0.815 27 E CB -0.207 29.491 29.700 -0.004 0.000 0.755 27 E HN 0.793 nan 8.360 nan 0.000 0.451 28 T N -1.233 113.320 114.554 -0.002 0.000 2.777 28 T HA -0.030 4.320 4.350 0.000 0.000 0.266 28 T C 2.023 176.722 174.700 -0.001 0.000 1.040 28 T CA 1.279 63.377 62.100 -0.002 0.000 1.141 28 T CB -0.444 68.422 68.868 -0.003 0.000 0.868 28 T HN 0.233 nan 8.240 nan 0.000 0.444 29 A N 1.904 124.723 122.820 -0.001 0.000 2.019 29 A HA -0.039 4.281 4.320 0.000 0.000 0.219 29 A C 2.383 179.968 177.584 0.000 0.000 1.164 29 A CA 1.442 53.479 52.037 -0.000 0.000 0.644 29 A CB -0.640 18.360 19.000 0.001 0.000 0.805 29 A HN 0.599 nan 8.150 nan 0.000 0.449 30 K N -0.579 119.821 120.400 0.000 0.000 2.283 30 K HA -0.077 4.243 4.320 0.000 0.000 0.202 30 K C 0.873 177.473 176.600 -0.000 0.000 1.048 30 K CA 1.125 57.412 56.287 0.000 0.000 0.948 30 K CB -0.027 32.473 32.500 0.000 0.000 0.742 30 K HN 0.525 nan 8.250 nan 0.000 0.458 31 R N -0.142 120.357 120.500 -0.000 0.000 2.694 31 R HA 0.077 4.417 4.340 0.000 0.000 0.334 31 R C 0.729 177.029 176.300 -0.001 0.000 1.143 31 R CA 0.127 56.227 56.100 -0.001 0.000 1.073 31 R CB 0.514 30.814 30.300 -0.001 0.000 1.366 31 R HN -0.141 nan 8.270 nan 0.000 0.577 32 T N -1.075 113.478 114.554 -0.000 0.000 3.332 32 T HA 0.349 4.699 4.350 0.000 0.000 0.304 32 T C 0.818 175.518 174.700 0.000 0.000 0.971 32 T CA 0.530 62.630 62.100 -0.000 0.000 0.954 32 T CB 0.419 69.287 68.868 -0.000 0.000 1.175 32 T HN 0.519 nan 8.240 nan 0.000 0.519 33 G N 1.945 110.746 108.800 0.000 0.000 3.700 33 G HA2 0.030 3.990 3.960 0.000 0.000 0.211 33 G HA3 0.030 3.990 3.960 0.000 0.000 0.211 33 G C 0.587 175.488 174.900 0.001 0.000 1.777 33 G CA -0.156 44.944 45.100 0.001 0.000 1.460 33 G HN 1.243 nan 8.290 nan 0.000 0.615 34 A N 1.248 124.068 122.820 0.001 0.000 2.624 34 A HA 0.373 4.693 4.320 0.000 0.000 0.231 34 A C 1.513 179.098 177.584 0.002 0.000 1.034 34 A CA 2.040 54.078 52.037 0.002 0.000 0.754 34 A CB 0.020 19.021 19.000 0.002 0.000 0.953 34 A HN 1.602 nan 8.150 nan 0.000 0.509 35 Q N 1.701 121.502 119.800 0.002 0.000 2.376 35 Q HA 0.346 4.686 4.340 0.000 0.000 0.206 35 Q C 0.032 176.034 176.000 0.003 0.000 0.921 35 Q CA 0.502 56.306 55.803 0.002 0.000 0.911 35 Q CB -0.348 28.392 28.738 0.002 0.000 1.032 35 Q HN 1.097 nan 8.270 nan 0.000 0.510 36 V N 1.282 121.198 119.914 0.003 0.000 3.627 36 V HA -0.256 3.864 4.120 0.000 0.000 0.518 36 V C 0.836 176.933 176.094 0.005 0.000 0.682 36 V CA 0.728 63.030 62.300 0.004 0.000 2.073 36 V CB -0.641 31.185 31.823 0.004 0.000 2.489 36 V HN 0.519 nan 8.190 nan 0.000 0.513 37 R N 1.988 122.491 120.500 0.006 0.000 2.066 37 R HA 0.363 4.703 4.340 0.000 0.000 0.232 37 R C 0.848 177.152 176.300 0.007 0.000 1.131 37 R CA 2.352 58.456 56.100 0.006 0.000 0.955 37 R CB -0.306 29.998 30.300 0.007 0.000 0.851 37 R HN 2.526 nan 8.270 nan 0.000 0.432 38 G N -1.303 107.501 108.800 0.008 0.000 2.316 38 G HA2 0.009 3.969 3.960 0.000 0.000 0.468 38 G HA3 0.009 3.969 3.960 0.000 0.000 0.468 38 G C -2.883 172.023 174.900 0.010 0.000 1.523 38 G CA -0.613 44.491 45.100 0.008 0.000 0.972 38 G HN 0.036 nan 8.290 nan 0.000 0.667 39 P HA 0.278 nan 4.420 nan 0.000 0.256 39 P C 0.321 177.631 177.300 0.017 0.000 1.688 39 P CA 0.042 63.150 63.100 0.013 0.000 1.162 39 P CB -0.260 31.446 31.700 0.011 0.000 1.870 40 I N 5.723 126.305 120.570 0.019 0.000 2.474 40 I HA 0.130 4.300 4.170 0.000 0.000 0.287 40 I C -0.689 175.446 176.117 0.029 0.000 1.048 40 I CA -2.288 59.025 61.300 0.022 0.000 1.383 40 I CB 1.146 39.158 38.000 0.020 0.000 1.412 40 I HN 0.103 nan 8.210 nan 0.000 0.531 41 P HA 0.020 nan 4.420 nan 0.000 0.214 41 P C -0.057 177.274 177.300 0.051 0.000 1.167 41 P CA 0.543 63.670 63.100 0.045 0.000 0.882 41 P CB 0.563 32.288 31.700 0.043 0.000 0.777 42 L N -1.877 119.370 121.223 0.041 0.000 0.585 42 L HA -0.087 4.253 4.340 0.000 0.000 0.356 42 L C -2.276 174.620 176.870 0.043 0.000 1.004 42 L CA -0.126 54.736 54.840 0.037 0.000 1.223 42 L CB -2.488 39.594 42.059 0.038 0.000 0.012 42 L HN 0.188 nan 8.230 nan 0.000 0.091 43 P HA 0.114 nan 4.420 nan 0.000 0.267 43 P C -0.652 176.666 177.300 0.029 0.000 1.200 43 P CA -0.026 63.090 63.100 0.026 0.000 0.772 43 P CB 0.412 32.120 31.700 0.014 0.000 0.855 44 T N 4.154 118.721 114.554 0.021 0.000 2.753 44 T HA 0.239 4.589 4.350 0.000 0.000 0.297 44 T C 0.432 175.111 174.700 -0.036 0.000 0.981 44 T CA -0.595 61.503 62.100 -0.003 0.000 0.956 44 T CB 0.239 69.100 68.868 -0.012 0.000 0.936 44 T HN 0.201 nan 8.240 nan 0.000 0.463 45 R N 3.780 124.259 120.500 -0.033 0.000 2.316 45 R HA 0.182 4.522 4.340 0.000 0.000 0.314 45 R C 0.359 176.618 176.300 -0.068 0.000 1.069 45 R CA -0.200 55.877 56.100 -0.038 0.000 0.959 45 R CB 0.553 30.843 30.300 -0.017 0.000 0.987 45 R HN 0.659 nan 8.270 nan 0.000 0.446 46 K N 1.500 121.856 120.400 -0.074 0.000 2.521 46 K HA 0.322 4.642 4.320 0.000 0.000 0.248 46 K C -0.753 175.794 176.600 -0.088 0.000 0.978 46 K CA -0.807 55.427 56.287 -0.089 0.000 0.947 46 K CB 1.455 33.903 32.500 -0.087 0.000 1.165 46 K HN 0.141 nan 8.250 nan 0.000 0.445 47 E N 2.813 122.963 120.200 -0.084 0.000 2.290 47 E HA 0.126 4.476 4.350 0.000 0.000 0.277 47 E C -0.504 175.967 176.600 -0.216 0.000 1.035 47 E CA 0.000 56.299 56.400 -0.169 0.000 0.873 47 E CB 0.703 30.332 29.700 -0.119 0.000 1.029 47 E HN 0.359 nan 8.360 nan 0.000 0.419 48 R N 2.312 122.605 120.500 -0.345 0.000 2.596 48 R HA 0.524 4.864 4.340 0.000 0.000 0.267 48 R C -0.598 175.363 176.300 -0.565 0.000 1.026 48 R CA -0.610 55.341 56.100 -0.248 0.000 1.087 48 R CB 0.894 31.102 30.300 -0.152 0.000 1.132 48 R HN 0.420 nan 8.270 nan 0.000 0.531 49 F N -0.255 119.684 119.950 -0.018 0.000 2.828 49 F HA 0.210 4.737 4.527 0.000 0.000 0.355 49 F C -0.258 175.463 175.800 -0.131 0.000 1.200 49 F CA -0.564 57.417 58.000 -0.032 0.000 1.062 49 F CB 2.150 41.180 39.000 0.049 0.000 1.351 49 F HN 0.255 nan 8.300 nan 0.000 0.504 50 T N 3.251 117.801 114.554 -0.006 0.000 2.799 50 T HA 0.675 5.025 4.350 0.000 0.000 0.286 50 T C -0.973 173.688 174.700 -0.065 0.000 0.973 50 T CA -0.554 61.495 62.100 -0.085 0.000 1.035 50 T CB 1.707 70.531 68.868 -0.074 0.000 0.932 50 T HN 0.414 nan 8.240 nan 0.000 0.469 51 V N 4.534 124.371 119.914 -0.128 0.000 3.000 51 V HA 0.424 4.544 4.120 0.000 0.000 0.300 51 V C -1.116 174.931 176.094 -0.078 0.000 1.251 51 V CA -1.029 61.226 62.300 -0.074 0.000 0.972 51 V CB 1.927 33.726 31.823 -0.040 0.000 1.065 51 V HN 0.822 nan 8.190 nan 0.000 0.431 52 L N 5.690 126.892 121.223 -0.037 0.000 2.540 52 L HA 0.178 4.518 4.340 0.000 0.000 0.276 52 L C 1.300 178.163 176.870 -0.011 0.000 1.212 52 L CA 0.992 55.816 54.840 -0.025 0.000 0.893 52 L CB 0.793 42.844 42.059 -0.013 0.000 1.138 52 L HN 0.781 nan 8.230 nan 0.000 0.491 53 I N 1.144 121.709 120.570 -0.009 0.000 2.385 53 I HA -0.032 4.138 4.170 0.000 0.000 0.244 53 I C 1.347 177.480 176.117 0.027 0.000 1.089 53 I CA 0.425 61.734 61.300 0.015 0.000 1.410 53 I CB 0.449 38.458 38.000 0.015 0.000 1.117 53 I HN 0.608 nan 8.210 nan 0.000 0.429 54 S N 2.683 118.396 115.700 0.022 0.000 2.548 54 S HA 0.329 4.799 4.470 0.000 0.000 0.277 54 S C -2.223 172.401 174.600 0.040 0.000 1.315 54 S CA -1.406 56.813 58.200 0.031 0.000 1.050 54 S CB 0.532 63.749 63.200 0.030 0.000 0.918 54 S HN 0.214 nan 8.310 nan 0.000 0.497 55 P HA 0.246 nan 4.420 nan 0.000 0.280 55 P C -0.759 176.628 177.300 0.145 0.000 1.244 55 P CA 0.157 63.303 63.100 0.077 0.000 0.784 55 P CB 0.133 31.873 31.700 0.067 0.000 0.913 56 H N 0.233 119.306 119.070 0.005 0.000 4.036 56 H HA -0.165 4.391 4.556 0.000 0.000 0.272 56 H C 0.328 175.657 175.328 0.002 0.000 0.657 56 H CA 0.973 57.023 56.048 0.003 0.000 0.775 56 H CB -0.670 29.094 29.762 0.004 0.000 1.255 56 H HN 0.438 nan 8.280 nan 0.000 0.307 57 V N 4.065 123.897 119.914 -0.137 0.000 3.886 57 V HA -0.417 3.703 4.120 0.000 0.000 0.527 57 V C 0.619 176.713 176.094 0.000 0.000 1.208 57 V CA 1.555 63.828 62.300 -0.046 0.000 2.156 57 V CB -0.191 31.661 31.823 0.049 0.000 2.378 57 V HN 1.520 nan 8.190 nan 0.000 0.525 58 N N -0.659 118.044 118.700 0.005 0.000 2.753 58 N HA -0.186 4.554 4.740 0.000 0.000 0.252 58 N C 0.728 176.234 175.510 -0.006 0.000 1.071 58 N CA 1.352 54.405 53.050 0.006 0.000 0.690 58 N CB -0.841 37.657 38.487 0.018 0.000 0.906 58 N HN 0.980 nan 8.380 nan 0.000 0.552 59 K N -1.053 119.338 120.400 -0.015 0.000 2.097 59 K HA -0.066 4.254 4.320 0.000 0.000 0.206 59 K C 0.728 177.318 176.600 -0.018 0.000 1.049 59 K CA 1.332 57.607 56.287 -0.020 0.000 0.933 59 K CB 0.077 32.562 32.500 -0.024 0.000 0.717 59 K HN -0.034 nan 8.250 nan 0.000 0.442 60 D N 0.686 121.078 120.400 -0.013 0.000 2.368 60 D HA 0.081 4.721 4.640 0.000 0.000 0.250 60 D C 0.864 177.156 176.300 -0.013 0.000 1.142 60 D CA 0.564 54.556 54.000 -0.013 0.000 0.925 60 D CB 0.322 41.116 40.800 -0.009 0.000 0.896 60 D HN 0.476 nan 8.370 nan 0.000 0.525 61 A N 0.145 122.957 122.820 -0.013 0.000 2.383 61 A HA 0.261 4.581 4.320 0.000 0.000 0.225 61 A C 0.698 178.267 177.584 -0.025 0.000 1.946 61 A CA 0.202 52.231 52.037 -0.012 0.000 0.739 61 A CB 0.344 19.341 19.000 -0.004 0.000 1.405 61 A HN 0.121 nan 8.150 nan 0.000 0.548 62 R N -0.978 119.502 120.500 -0.032 0.000 3.618 62 R HA -0.146 4.194 4.340 0.000 0.000 0.580 62 R C -1.482 174.768 176.300 -0.083 0.000 0.243 62 R CA 1.161 57.226 56.100 -0.058 0.000 1.793 62 R CB -1.309 28.956 30.300 -0.059 0.000 0.969 62 R HN 0.726 nan 8.270 nan 0.000 0.583 63 D N 0.266 120.570 120.400 -0.159 0.000 2.803 63 D HA 0.258 4.898 4.640 0.000 0.000 0.218 63 D C -1.344 174.690 176.300 -0.443 0.000 1.245 63 D CA -0.398 53.454 54.000 -0.246 0.000 0.821 63 D CB 1.234 41.896 40.800 -0.232 0.000 1.626 63 D HN 0.322 nan 8.370 nan 0.000 0.487 64 Q N 2.129 121.716 119.800 -0.355 0.000 2.316 64 Q HA 0.550 4.890 4.340 0.000 0.000 0.264 64 Q C -0.818 175.084 176.000 -0.163 0.000 0.987 64 Q CA -0.737 54.895 55.803 -0.285 0.000 0.852 64 Q CB 2.375 31.053 28.738 -0.100 0.000 1.287 64 Q HN 0.452 nan 8.270 nan 0.000 0.448 65 Y N 0.122 120.480 120.300 0.097 0.000 2.659 65 Y HA 0.554 5.104 4.550 0.000 0.000 0.333 65 Y C 0.136 176.128 175.900 0.154 0.000 1.064 65 Y CA -1.196 56.960 58.100 0.093 0.000 1.141 65 Y CB 2.231 40.729 38.460 0.063 0.000 1.316 65 Y HN 0.625 nan 8.280 nan 0.000 0.509 66 E N 0.143 120.519 120.200 0.294 0.000 2.407 66 E HA 0.591 4.941 4.350 0.000 0.000 0.279 66 E C -2.072 174.580 176.600 0.086 0.000 1.012 66 E CA -0.872 55.648 56.400 0.201 0.000 0.800 66 E CB 2.431 32.179 29.700 0.079 0.000 1.276 66 E HN 0.587 nan 8.360 nan 0.000 0.452 67 I N 1.746 122.335 120.570 0.030 0.000 2.493 67 I HA 0.317 4.487 4.170 0.000 0.000 0.279 67 I C -0.519 175.459 176.117 -0.231 0.000 1.045 67 I CA -0.698 60.495 61.300 -0.178 0.000 1.106 67 I CB 1.494 39.372 38.000 -0.203 0.000 1.216 67 I HN 0.337 nan 8.210 nan 0.000 0.459 68 R N 4.185 124.521 120.500 -0.273 0.000 2.248 68 R HA 0.266 4.606 4.340 0.000 0.000 0.337 68 R C -0.374 175.674 176.300 -0.421 0.000 1.106 68 R CA -0.251 55.650 56.100 -0.332 0.000 0.959 68 R CB 0.298 30.385 30.300 -0.355 0.000 1.075 68 R HN 0.412 nan 8.270 nan 0.000 0.480 69 T N 4.392 118.793 114.554 -0.254 0.000 2.992 69 T HA 0.101 4.451 4.350 0.000 0.000 0.299 69 T C 0.219 174.882 174.700 -0.062 0.000 1.027 69 T CA -0.410 61.662 62.100 -0.048 0.000 1.001 69 T CB -0.153 68.756 68.868 0.070 0.000 1.005 69 T HN 0.337 nan 8.240 nan 0.000 0.599 70 H N 2.932 122.083 119.070 0.136 0.000 2.679 70 H HA 0.570 5.126 4.556 0.000 0.000 0.369 70 H C 0.467 175.853 175.328 0.097 0.000 1.178 70 H CA -0.324 55.788 56.048 0.107 0.000 1.419 70 H CB 0.973 30.811 29.762 0.126 0.000 1.458 70 H HN 0.563 nan 8.280 nan 0.000 0.605 71 L N -0.843 120.505 121.223 0.208 0.000 2.720 71 L HA 0.722 5.062 4.340 0.000 0.000 0.261 71 L C -1.351 175.578 176.870 0.097 0.000 1.046 71 L CA -1.190 53.727 54.840 0.127 0.000 0.886 71 L CB 2.500 44.614 42.059 0.091 0.000 1.493 71 L HN 0.332 nan 8.230 nan 0.000 0.407 72 R N 1.204 121.745 120.500 0.068 0.000 2.774 72 R HA 0.482 4.822 4.340 0.000 0.000 0.272 72 R C -0.196 176.126 176.300 0.037 0.000 1.000 72 R CA -0.744 55.385 56.100 0.049 0.000 0.906 72 R CB 1.978 32.303 30.300 0.041 0.000 1.227 72 R HN 0.790 nan 8.270 nan 0.000 0.468 73 L N 1.050 122.290 121.223 0.030 0.000 2.262 73 L HA 0.064 4.404 4.340 0.000 0.000 0.197 73 L C 1.006 177.887 176.870 0.018 0.000 1.073 73 L CA 1.438 56.292 54.840 0.024 0.000 0.800 73 L CB -0.276 41.795 42.059 0.021 0.000 0.987 73 L HN 0.535 nan 8.230 nan 0.000 0.470 74 V N -0.221 119.703 119.914 0.017 0.000 0.678 74 V HA -0.389 3.731 4.120 0.000 0.000 0.092 74 V C 0.425 176.526 176.094 0.011 0.000 0.982 74 V CA 1.736 64.044 62.300 0.013 0.000 3.140 74 V CB -1.522 30.308 31.823 0.012 0.000 0.304 74 V HN 0.808 nan 8.190 nan 0.000 0.269 75 D N 0.630 121.036 120.400 0.010 0.000 4.733 75 D HA -0.143 4.497 4.640 0.000 0.000 0.239 75 D C -0.704 175.600 176.300 0.007 0.000 1.075 75 D CA 1.087 55.092 54.000 0.008 0.000 1.258 75 D CB -0.542 40.263 40.800 0.009 0.000 0.761 75 D HN 1.406 nan 8.370 nan 0.000 0.378 76 I N 0.919 121.492 120.570 0.006 0.000 2.325 76 I HA 0.484 4.654 4.170 0.000 0.000 0.291 76 I C 0.522 176.641 176.117 0.004 0.000 1.019 76 I CA -0.858 60.444 61.300 0.005 0.000 1.302 76 I CB 1.266 39.268 38.000 0.004 0.000 1.401 76 I HN 0.077 nan 8.210 nan 0.000 0.485 77 V N 4.907 124.823 119.914 0.004 0.000 2.953 77 V HA 0.220 4.340 4.120 0.000 0.000 0.304 77 V C 0.380 176.476 176.094 0.003 0.000 1.073 77 V CA -0.691 61.611 62.300 0.004 0.000 1.064 77 V CB 0.444 32.269 31.823 0.004 0.000 1.047 77 V HN 0.969 nan 8.190 nan 0.000 0.478 78 E N 1.007 121.208 120.200 0.003 0.000 2.273 78 E HA -0.167 4.183 4.350 0.000 0.000 0.177 78 E C -2.294 174.307 176.600 0.002 0.000 1.511 78 E CA 0.189 56.590 56.400 0.002 0.000 0.675 78 E CB -1.572 28.129 29.700 0.002 0.000 1.094 78 E HN 0.640 nan 8.360 nan 0.000 0.348 79 P HA 0.070 nan 4.420 nan 0.000 0.272 79 P C -0.120 177.181 177.300 0.001 0.000 1.254 79 P CA -0.123 62.978 63.100 0.002 0.000 0.795 79 P CB 0.909 32.610 31.700 0.002 0.000 1.022 80 T N -0.659 113.896 114.554 0.001 0.000 2.883 80 T HA 0.099 4.449 4.350 0.000 0.000 0.301 80 T C 0.943 175.643 174.700 0.001 0.000 1.158 80 T CA -0.443 61.658 62.100 0.001 0.000 1.007 80 T CB 1.915 70.783 68.868 0.001 0.000 1.186 80 T HN 0.483 nan 8.240 nan 0.000 0.499 81 E N 1.999 122.199 120.200 0.000 0.000 2.038 81 E HA -0.226 4.124 4.350 0.000 0.000 0.195 81 E C 1.693 178.293 176.600 -0.000 0.000 1.000 81 E CA 1.903 58.303 56.400 0.000 0.000 0.803 81 E CB -0.038 29.662 29.700 0.000 0.000 0.750 81 E HN 0.724 nan 8.360 nan 0.000 0.448 82 K N -0.287 120.113 120.400 -0.000 0.000 2.103 82 K HA -0.002 4.318 4.320 0.000 0.000 0.204 82 K C 2.257 178.857 176.600 -0.001 0.000 1.052 82 K CA 1.588 57.874 56.287 -0.000 0.000 0.945 82 K CB -0.569 31.931 32.500 -0.001 0.000 0.722 82 K HN -0.075 nan 8.250 nan 0.000 0.443 83 T N 1.804 116.358 114.554 -0.000 0.000 2.624 83 T HA -0.174 4.176 4.350 0.000 0.000 0.268 83 T C 2.059 176.759 174.700 -0.000 0.000 1.041 83 T CA 2.017 64.117 62.100 -0.000 0.000 1.159 83 T CB -0.524 68.344 68.868 0.000 0.000 0.863 83 T HN 0.089 nan 8.240 nan 0.000 0.434 84 V N 3.363 123.277 119.914 -0.000 0.000 2.231 84 V HA -0.266 3.854 4.120 0.000 0.000 0.250 84 V C 2.494 178.587 176.094 -0.001 0.000 1.058 84 V CA 2.262 64.562 62.300 -0.000 0.000 1.022 84 V CB -0.896 30.927 31.823 0.000 0.000 0.640 84 V HN 0.660 nan 8.190 nan 0.000 0.445 85 D N 1.269 121.669 120.400 -0.001 0.000 2.219 85 D HA -0.122 4.518 4.640 0.000 0.000 0.205 85 D C 2.042 178.341 176.300 -0.002 0.000 0.970 85 D CA 1.390 55.390 54.000 -0.001 0.000 0.851 85 D CB -0.313 40.486 40.800 -0.001 0.000 0.943 85 D HN 0.497 nan 8.370 nan 0.000 0.488 86 A N 0.732 123.551 122.820 -0.002 0.000 2.186 86 A HA -0.107 4.213 4.320 0.000 0.000 0.219 86 A C 2.071 179.654 177.584 -0.002 0.000 1.159 86 A CA 0.741 52.776 52.037 -0.002 0.000 0.680 86 A CB -0.350 18.649 19.000 -0.001 0.000 0.787 86 A HN 0.128 nan 8.150 nan 0.000 0.467 87 L N -2.008 119.214 121.223 -0.002 0.000 2.249 87 L HA 0.064 4.404 4.340 0.000 0.000 0.207 87 L C 2.220 179.088 176.870 -0.003 0.000 1.090 87 L CA 1.238 56.076 54.840 -0.002 0.000 0.802 87 L CB -1.334 40.724 42.059 -0.002 0.000 0.947 87 L HN 0.285 nan 8.230 nan 0.000 0.453 88 M N -0.723 118.875 119.600 -0.003 0.000 2.229 88 M HA -0.114 4.366 4.480 0.000 0.000 0.264 88 M C 1.961 178.259 176.300 -0.004 0.000 1.063 88 M CA 1.219 56.516 55.300 -0.004 0.000 1.114 88 M CB -0.676 31.922 32.600 -0.003 0.000 1.387 88 M HN -0.067 nan 8.290 nan 0.000 0.420 89 R N -0.166 120.332 120.500 -0.004 0.000 2.323 89 R HA 0.270 4.610 4.340 0.000 0.000 0.198 89 R C -0.589 175.708 176.300 -0.005 0.000 0.988 89 R CA 0.341 56.439 56.100 -0.004 0.000 1.041 89 R CB -0.133 30.165 30.300 -0.004 0.000 0.926 89 R HN 0.284 nan 8.270 nan 0.000 0.476 90 L N 0.748 121.968 121.223 -0.005 0.000 2.727 90 L HA 0.284 4.624 4.340 0.000 0.000 0.255 90 L C -2.218 174.648 176.870 -0.006 0.000 0.983 90 L CA -0.385 54.451 54.840 -0.006 0.000 0.945 90 L CB 1.475 43.531 42.059 -0.005 0.000 1.242 90 L HN 0.085 nan 8.230 nan 0.000 0.449 91 D N 5.474 125.870 120.400 -0.008 0.000 2.491 91 D HA 0.333 4.973 4.640 0.000 0.000 0.232 91 D C -0.825 175.468 176.300 -0.011 0.000 1.334 91 D CA -0.519 53.476 54.000 -0.009 0.000 0.909 91 D CB 0.409 41.204 40.800 -0.008 0.000 1.513 91 D HN 0.299 nan 8.370 nan 0.000 0.514 92 L N -1.676 119.540 121.223 -0.013 0.000 2.794 92 L HA 1.020 5.360 4.340 0.000 0.000 0.247 92 L C 0.103 176.962 176.870 -0.018 0.000 1.765 92 L CA -0.980 53.851 54.840 -0.015 0.000 1.880 92 L CB -0.657 41.394 42.059 -0.014 0.000 2.151 92 L HN 0.823 nan 8.230 nan 0.000 0.571 93 A N -0.503 122.305 122.820 -0.020 0.000 1.563 93 A HA 0.137 4.457 4.320 0.000 0.000 0.268 93 A C 0.962 178.527 177.584 -0.032 0.000 1.078 93 A CA 0.572 52.594 52.037 -0.024 0.000 0.560 93 A CB -1.635 17.352 19.000 -0.021 0.000 1.588 93 A HN 1.726 nan 8.150 nan 0.000 0.222 94 A N 2.657 125.455 122.820 -0.036 0.000 2.016 94 A HA 0.360 4.680 4.320 0.000 0.000 0.217 94 A C 2.388 179.926 177.584 -0.076 0.000 1.162 94 A CA 1.980 53.987 52.037 -0.050 0.000 0.662 94 A CB -0.572 18.401 19.000 -0.045 0.000 0.812 94 A HN 2.390 nan 8.150 nan 0.000 0.450 95 G N -0.147 108.612 108.800 -0.067 0.000 2.471 95 G HA2 0.188 4.148 3.960 0.000 0.000 0.219 95 G HA3 0.188 4.148 3.960 0.000 0.000 0.219 95 G C 0.872 175.710 174.900 -0.103 0.000 1.125 95 G CA 1.078 46.123 45.100 -0.092 0.000 0.775 95 G HN 0.845 nan 8.290 nan 0.000 0.548 96 V N -2.495 117.381 119.914 -0.062 0.000 3.262 96 V HA 0.662 4.782 4.120 0.000 0.000 0.313 96 V C -0.754 175.307 176.094 -0.055 0.000 1.070 96 V CA -1.149 61.126 62.300 -0.042 0.000 1.049 96 V CB 2.049 33.862 31.823 -0.016 0.000 1.157 96 V HN 0.101 nan 8.190 nan 0.000 0.454 97 D N 0.311 120.692 120.400 -0.031 0.000 2.977 97 D HA 0.479 5.119 4.640 0.000 0.000 0.220 97 D C -1.120 175.176 176.300 -0.006 0.000 1.267 97 D CA -0.205 53.778 54.000 -0.028 0.000 0.884 97 D CB 2.455 43.232 40.800 -0.038 0.000 1.667 97 D HN 0.925 nan 8.370 nan 0.000 0.536 98 V N 1.066 120.976 119.914 -0.007 0.000 2.881 98 V HA 0.719 4.839 4.120 0.000 0.000 0.316 98 V C -0.578 175.517 176.094 0.002 0.000 1.070 98 V CA -0.557 61.743 62.300 0.001 0.000 0.976 98 V CB 1.809 33.631 31.823 -0.001 0.000 1.038 98 V HN 0.681 nan 8.190 nan 0.000 0.446 99 Q N 2.886 122.690 119.800 0.006 0.000 3.853 99 Q HA 0.375 4.715 4.340 0.000 0.000 0.220 99 Q C -0.845 175.159 176.000 0.007 0.000 0.826 99 Q CA -0.452 55.355 55.803 0.007 0.000 0.821 99 Q CB 0.841 29.585 28.738 0.010 0.000 1.546 99 Q HN 0.960 nan 8.270 nan 0.000 0.410 100 I N -0.133 120.440 120.570 0.005 0.000 2.662 100 I HA 0.267 4.437 4.170 0.000 0.000 0.285 100 I C -0.067 176.053 176.117 0.005 0.000 1.161 100 I CA 0.275 61.578 61.300 0.005 0.000 1.415 100 I CB 0.525 38.528 38.000 0.003 0.000 1.385 100 I HN 0.180 nan 8.210 nan 0.000 0.552 101 S N 5.758 121.462 115.700 0.006 0.000 2.811 101 S HA 0.710 5.180 4.470 0.000 0.000 0.311 101 S C -0.108 174.495 174.600 0.005 0.000 1.152 101 S CA -0.991 57.213 58.200 0.006 0.000 0.864 101 S CB 1.589 64.793 63.200 0.007 0.000 1.226 101 S HN 0.510 nan 8.310 nan 0.000 0.541 102 L N 0.000 121.226 121.223 0.005 0.000 2.949 102 L HA 0.000 4.340 4.340 0.000 0.000 0.249 102 L CA 0.000 54.843 54.840 0.005 0.000 0.813 102 L CB 0.000 42.062 42.059 0.004 0.000 0.961 102 L HN 0.000 nan 8.230 nan 0.000 0.502