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 3e2u_1_D DATA FIRST_RESID 26 DATA SEQUENCE PLRVGSRVEV IGKGHRGTVA YVGATLFATG KWVGVILDEA KGKNDGTVQG DATA SEQUENCE RKYFTCDEGH GIFVRQSQIQ VFED 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 26 P HA 0.000 nan 4.420 nan 0.000 0.000 26 P C 0.000 177.306 177.300 0.010 0.000 0.000 26 P CA 0.000 63.104 63.100 0.007 0.000 0.000 26 P CB 0.000 31.701 31.700 0.002 0.000 0.000 27 L N 3.577 124.808 121.223 0.013 0.000 2.397 27 L HA 0.483 4.823 4.340 0.000 0.000 0.263 27 L C 0.157 177.035 176.870 0.012 0.000 1.136 27 L CA -0.040 54.810 54.840 0.018 0.000 1.019 27 L CB -0.439 41.635 42.059 0.025 0.000 1.352 27 L HN 0.308 nan 8.230 nan 0.000 0.420 28 R N 1.546 122.049 120.500 0.004 0.000 2.602 28 R HA 0.540 4.880 4.340 0.000 0.000 0.237 28 R C -0.787 175.508 176.300 -0.009 0.000 1.219 28 R CA -0.753 55.344 56.100 -0.004 0.000 1.121 28 R CB 0.847 31.141 30.300 -0.009 0.000 1.408 28 R HN 0.256 nan 8.270 nan 0.000 0.559 29 V N 0.893 120.795 119.914 -0.020 0.000 2.637 29 V HA 0.347 4.467 4.120 0.000 0.000 0.296 29 V C 1.107 177.186 176.094 -0.024 0.000 1.046 29 V CA 2.102 64.385 62.300 -0.028 0.000 1.066 29 V CB 0.868 32.669 31.823 -0.038 0.000 0.968 29 V HN 0.907 nan 8.190 nan 0.000 0.483 30 G N 4.158 112.941 108.800 -0.028 0.000 2.308 30 G HA2 -0.234 3.726 3.960 0.000 0.000 0.221 30 G HA3 -0.234 3.726 3.960 0.000 0.000 0.221 30 G C 0.555 175.441 174.900 -0.024 0.000 1.032 30 G CA 0.125 45.210 45.100 -0.026 0.000 0.623 30 G HN 0.910 nan 8.290 nan 0.000 0.506 31 S N 2.144 117.834 115.700 -0.016 0.000 2.561 31 S HA 0.348 4.818 4.470 0.000 0.000 0.294 31 S C 0.694 175.296 174.600 0.004 0.000 1.294 31 S CA 0.042 58.238 58.200 -0.007 0.000 1.055 31 S CB 0.628 63.835 63.200 0.012 0.000 0.819 31 S HN 0.472 nan 8.310 nan 0.000 0.503 32 R N 1.959 122.453 120.500 -0.011 0.000 2.308 32 R HA 0.454 4.794 4.340 0.000 0.000 0.305 32 R C -0.095 176.339 176.300 0.223 0.000 1.053 32 R CA -0.361 55.757 56.100 0.030 0.000 0.957 32 R CB 0.554 30.721 30.300 -0.223 0.000 1.022 32 R HN 0.529 nan 8.270 nan 0.000 0.461 33 V N -1.164 118.971 119.914 0.370 0.000 3.102 33 V HA 0.613 4.733 4.120 0.000 0.000 0.312 33 V C -0.368 175.825 176.094 0.166 0.000 1.135 33 V CA -1.015 61.499 62.300 0.357 0.000 1.022 33 V CB 2.567 34.473 31.823 0.139 0.000 1.056 33 V HN 0.709 nan 8.190 nan 0.000 0.436 34 E N 0.931 121.035 120.200 -0.160 0.000 2.222 34 E HA 0.568 4.918 4.350 0.000 0.000 0.267 34 E C -1.609 174.889 176.600 -0.170 0.000 0.884 34 E CA -0.775 55.385 56.400 -0.401 0.000 0.764 34 E CB 2.470 31.694 29.700 -0.793 0.000 1.169 34 E HN 0.677 nan 8.360 nan 0.000 0.413 35 V N 6.018 125.863 119.914 -0.115 0.000 2.415 35 V HA 0.114 4.234 4.120 0.000 0.000 0.267 35 V C 0.608 176.635 176.094 -0.112 0.000 1.042 35 V CA -0.108 62.153 62.300 -0.065 0.000 1.000 35 V CB 0.048 31.873 31.823 0.003 0.000 1.015 35 V HN 0.626 nan 8.190 nan 0.000 0.478 36 I N 5.275 125.793 120.570 -0.086 0.000 2.775 36 I HA 0.275 4.445 4.170 0.000 0.000 0.290 36 I C 1.594 177.654 176.117 -0.095 0.000 1.203 36 I CA 1.782 63.029 61.300 -0.090 0.000 1.433 36 I CB 0.008 37.973 38.000 -0.058 0.000 1.354 36 I HN 0.871 nan 8.210 nan 0.000 0.579 37 G N 4.793 113.530 108.800 -0.104 0.000 4.039 37 G HA2 -0.343 3.617 3.960 0.000 0.000 0.220 37 G HA3 -0.343 3.617 3.960 0.000 0.000 0.220 37 G C 1.176 175.979 174.900 -0.160 0.000 1.391 37 G CA 0.357 45.394 45.100 -0.105 0.000 0.920 37 G HN 0.593 nan 8.290 nan 0.000 0.599 38 K N 1.590 121.855 120.400 -0.225 0.000 2.211 38 K HA 0.242 4.562 4.320 0.000 0.000 0.203 38 K C 1.968 178.250 176.600 -0.529 0.000 1.050 38 K CA 1.055 57.084 56.287 -0.430 0.000 0.945 38 K CB -0.252 31.908 32.500 -0.566 0.000 0.732 38 K HN 1.714 nan 8.250 nan 0.000 0.451 39 G N 2.378 110.974 108.800 -0.340 0.000 2.168 39 G HA2 -0.282 3.678 3.960 0.000 0.000 0.257 39 G HA3 -0.282 3.678 3.960 0.000 0.000 0.257 39 G C -0.497 174.294 174.900 -0.183 0.000 0.997 39 G CA 0.333 45.284 45.100 -0.248 0.000 0.708 39 G HN 0.569 nan 8.290 nan 0.000 0.520 40 H N 0.470 119.487 119.070 -0.089 0.000 2.819 40 H HA 0.467 5.023 4.556 0.000 0.000 0.303 40 H C 0.990 176.264 175.328 -0.090 0.000 1.058 40 H CA -0.426 55.585 56.048 -0.061 0.000 1.471 40 H CB 0.529 30.272 29.762 -0.032 0.000 1.480 40 H HN 0.366 nan 8.280 nan 0.000 0.517 41 R N 2.625 123.169 120.500 0.072 0.000 2.428 41 R HA 0.578 4.919 4.340 0.000 0.000 0.294 41 R C 0.073 176.450 176.300 0.128 0.000 1.000 41 R CA -0.685 55.451 56.100 0.059 0.000 0.960 41 R CB 1.659 32.062 30.300 0.171 0.000 1.076 41 R HN 0.734 nan 8.270 nan 0.000 0.475 42 G N 0.110 109.001 108.800 0.152 0.000 2.721 42 G HA2 0.435 4.395 3.960 0.000 0.000 0.296 42 G HA3 0.435 4.395 3.960 0.000 0.000 0.296 42 G C -1.322 173.638 174.900 0.100 0.000 1.383 42 G CA -0.458 44.705 45.100 0.104 0.000 0.788 42 G HN 0.364 nan 8.290 nan 0.000 0.500 43 T N 0.565 115.135 114.554 0.027 0.000 2.792 43 T HA 0.434 4.784 4.350 0.000 0.000 0.280 43 T C -0.032 174.626 174.700 -0.071 0.000 0.990 43 T CA -0.271 61.825 62.100 -0.007 0.000 0.960 43 T CB 1.663 70.519 68.868 -0.020 0.000 0.939 43 T HN 0.424 nan 8.240 nan 0.000 0.439 44 V N 3.589 123.470 119.914 -0.056 0.000 2.390 44 V HA 0.210 4.330 4.120 0.000 0.000 0.260 44 V C 1.320 177.331 176.094 -0.138 0.000 1.043 44 V CA 0.106 62.350 62.300 -0.093 0.000 1.047 44 V CB -0.223 31.582 31.823 -0.029 0.000 1.066 44 V HN 1.141 nan 8.190 nan 0.000 0.481 45 A N 4.691 127.335 122.820 -0.294 0.000 2.195 45 A HA 0.228 4.548 4.320 0.000 0.000 0.210 45 A C 0.434 177.958 177.584 -0.101 0.000 1.165 45 A CA 0.500 52.363 52.037 -0.290 0.000 0.806 45 A CB 0.141 18.801 19.000 -0.567 0.000 0.847 45 A HN 0.763 nan 8.150 nan 0.000 0.482 46 Y N -1.539 118.631 120.300 -0.217 0.000 2.442 46 Y HA 0.496 5.046 4.550 0.000 0.000 0.330 46 Y C -1.798 174.159 175.900 0.094 0.000 1.100 46 Y CA -1.371 56.751 58.100 0.037 0.000 1.034 46 Y CB 1.626 40.239 38.460 0.254 0.000 1.285 46 Y HN -0.131 nan 8.280 nan 0.000 0.440 47 V N 6.042 125.888 119.914 -0.113 0.000 2.488 47 V HA 0.921 5.041 4.120 0.000 0.000 0.293 47 V C -0.075 176.005 176.094 -0.024 0.000 1.027 47 V CA 0.245 62.604 62.300 0.099 0.000 0.862 47 V CB 0.995 32.842 31.823 0.040 0.000 1.008 47 V HN 1.203 nan 8.190 nan 0.000 0.428 48 G N 3.337 112.336 108.800 0.331 0.000 2.344 48 G HA2 0.648 4.608 3.960 0.000 0.000 0.282 48 G HA3 0.648 4.608 3.960 0.000 0.000 0.282 48 G C -0.804 174.332 174.900 0.393 0.000 1.281 48 G CA 0.032 45.294 45.100 0.271 0.000 0.877 48 G HN 1.065 nan 8.290 nan 0.000 0.494 49 A N -0.687 122.286 122.820 0.256 0.000 2.304 49 A HA 0.893 5.213 4.320 0.000 0.000 0.271 49 A C 0.799 178.410 177.584 0.046 0.000 1.091 49 A CA 1.000 53.128 52.037 0.151 0.000 0.812 49 A CB 0.465 19.515 19.000 0.084 0.000 1.056 49 A HN 2.184 nan 8.150 nan 0.000 0.489 50 T N -1.865 112.548 114.554 -0.235 0.000 2.716 50 T HA 0.580 4.930 4.350 0.000 0.000 0.286 50 T C 0.466 174.806 174.700 -0.599 0.000 1.052 50 T CA -0.539 61.126 62.100 -0.726 0.000 1.024 50 T CB 0.558 68.211 68.868 -2.025 0.000 1.349 50 T HN 0.387 nan 8.240 nan 0.000 0.525 51 L N -0.437 120.405 121.223 -0.634 0.000 2.556 51 L HA 0.301 4.641 4.340 0.000 0.000 0.226 51 L C 2.048 178.745 176.870 -0.288 0.000 1.089 51 L CA 0.014 54.681 54.840 -0.288 0.000 0.864 51 L CB -0.548 41.477 42.059 -0.056 0.000 1.067 51 L HN 0.673 nan 8.230 nan 0.000 0.477 52 F N 0.605 120.454 119.950 -0.169 0.000 2.456 52 F HA 0.516 5.043 4.527 0.000 0.000 0.298 52 F C 0.852 176.595 175.800 -0.096 0.000 1.104 52 F CA -0.246 57.647 58.000 -0.178 0.000 1.435 52 F CB -0.553 38.250 39.000 -0.328 0.000 1.078 52 F HN -0.028 nan 8.300 nan 0.000 0.546 53 A N 0.022 122.795 122.820 -0.077 0.000 2.590 53 A HA 0.502 4.822 4.320 0.000 0.000 0.296 53 A C 0.065 177.748 177.584 0.166 0.000 1.050 53 A CA -0.444 51.700 52.037 0.179 0.000 0.697 53 A CB -0.154 19.128 19.000 0.469 0.000 1.277 53 A HN 0.319 nan 8.150 nan 0.000 0.411 54 T N -0.079 114.551 114.554 0.126 0.000 2.680 54 T HA 0.622 4.972 4.350 0.000 0.000 0.314 54 T C 1.017 175.761 174.700 0.074 0.000 1.045 54 T CA 1.071 63.214 62.100 0.072 0.000 1.025 54 T CB 0.533 69.424 68.868 0.038 0.000 1.000 54 T HN 2.787 nan 8.240 nan 0.000 0.535 55 G N 0.145 108.952 108.800 0.012 0.000 2.795 55 G HA2 -0.133 3.827 3.960 0.000 0.000 0.664 55 G HA3 -0.133 3.827 3.960 0.000 0.000 0.664 55 G C -0.544 174.318 174.900 -0.065 0.000 1.381 55 G CA -0.211 44.853 45.100 -0.060 0.000 0.853 55 G HN 0.959 nan 8.290 nan 0.000 0.545 56 K N -0.337 119.997 120.400 -0.109 0.000 2.339 56 K HA 0.398 4.718 4.320 0.000 0.000 0.286 56 K C -0.642 175.870 176.600 -0.147 0.000 1.050 56 K CA -0.352 55.916 56.287 -0.031 0.000 0.956 56 K CB 0.403 32.895 32.500 -0.013 0.000 0.990 56 K HN 0.416 nan 8.250 nan 0.000 0.475 57 W N 2.756 124.158 121.300 0.169 0.000 2.689 57 W HA 0.376 5.036 4.660 0.000 0.000 0.340 57 W C -0.857 175.887 176.519 0.375 0.000 1.060 57 W CA -0.832 56.686 57.345 0.288 0.000 1.218 57 W CB 1.828 31.477 29.460 0.315 0.000 1.410 57 W HN 0.101 nan 8.180 nan 0.000 0.528 58 V N 2.764 123.047 119.914 0.615 0.000 2.378 58 V HA 0.560 4.680 4.120 0.000 0.000 0.288 58 V C 0.323 176.543 176.094 0.210 0.000 1.016 58 V CA -0.851 61.676 62.300 0.378 0.000 0.840 58 V CB 1.057 32.996 31.823 0.194 0.000 0.994 58 V HN 0.678 nan 8.190 nan 0.000 0.431 59 G N 4.257 113.042 108.800 -0.024 0.000 2.338 59 G HA2 0.518 4.478 3.960 0.000 0.000 0.295 59 G HA3 0.518 4.478 3.960 0.000 0.000 0.295 59 G C -0.656 173.876 174.900 -0.613 0.000 1.132 59 G CA -0.164 44.533 45.100 -0.672 0.000 0.922 59 G HN 0.523 nan 8.290 nan 0.000 0.427 60 V N 4.368 124.004 119.914 -0.463 0.000 2.513 60 V HA 0.362 4.482 4.120 0.000 0.000 0.299 60 V C 0.197 176.135 176.094 -0.260 0.000 1.035 60 V CA -0.761 61.364 62.300 -0.291 0.000 0.889 60 V CB 1.878 33.647 31.823 -0.090 0.000 0.988 60 V HN 0.608 nan 8.190 nan 0.000 0.440 61 I N 5.630 126.077 120.570 -0.205 0.000 2.287 61 I HA 0.297 4.467 4.170 0.000 0.000 0.290 61 I C -0.076 176.059 176.117 0.029 0.000 1.069 61 I CA -0.195 61.079 61.300 -0.043 0.000 1.237 61 I CB 0.584 38.559 38.000 -0.043 0.000 1.418 61 I HN 0.373 nan 8.210 nan 0.000 0.481 62 L N 5.453 126.725 121.223 0.081 0.000 2.426 62 L HA 0.085 4.425 4.340 0.000 0.000 0.271 62 L C 1.323 178.290 176.870 0.162 0.000 1.169 62 L CA -0.212 54.685 54.840 0.095 0.000 0.836 62 L CB 0.632 42.716 42.059 0.042 0.000 1.112 62 L HN 0.530 nan 8.230 nan 0.000 0.465 63 D N 0.984 121.457 120.400 0.122 0.000 2.144 63 D HA -0.085 4.555 4.640 0.000 0.000 0.199 63 D C 0.474 176.889 176.300 0.191 0.000 0.984 63 D CA 1.408 55.479 54.000 0.118 0.000 0.834 63 D CB 0.293 41.151 40.800 0.096 0.000 0.955 63 D HN 0.560 nan 8.370 nan 0.000 0.465 64 E N -0.835 119.453 120.200 0.147 0.000 2.281 64 E HA 0.579 4.929 4.350 0.000 0.000 0.262 64 E C -0.605 175.907 176.600 -0.148 0.000 0.933 64 E CA -0.779 55.672 56.400 0.085 0.000 0.809 64 E CB 1.834 31.528 29.700 -0.010 0.000 1.242 64 E HN -0.129 nan 8.360 nan 0.000 0.418 65 A N 1.946 124.547 122.820 -0.365 0.000 3.004 65 A HA 0.018 4.338 4.320 0.000 0.000 0.252 65 A C 0.430 177.795 177.584 -0.365 0.000 1.802 65 A CA 0.418 52.056 52.037 -0.666 0.000 1.424 65 A CB -0.545 18.163 19.000 -0.487 0.000 1.005 65 A HN 0.238 nan 8.150 nan 0.000 0.631 66 K N 0.199 120.397 120.400 -0.336 0.000 2.440 66 K HA 0.294 4.614 4.320 0.000 0.000 0.206 66 K C 0.922 177.406 176.600 -0.193 0.000 1.025 66 K CA 0.537 56.630 56.287 -0.323 0.000 1.135 66 K CB 0.687 32.774 32.500 -0.689 0.000 0.856 66 K HN 0.555 nan 8.250 nan 0.000 0.502 67 G N -0.678 108.029 108.800 -0.155 0.000 3.107 67 G HA2 0.273 4.233 3.960 0.000 0.000 0.232 67 G HA3 0.273 4.233 3.960 0.000 0.000 0.232 67 G C -0.132 174.735 174.900 -0.055 0.000 1.339 67 G CA -0.412 44.647 45.100 -0.068 0.000 1.033 67 G HN 0.060 nan 8.290 nan 0.000 0.567 68 K N -0.846 119.541 120.400 -0.023 0.000 2.402 68 K HA 0.191 4.511 4.320 0.000 0.000 0.203 68 K C 0.107 176.688 176.600 -0.032 0.000 1.077 68 K CA 0.180 56.448 56.287 -0.032 0.000 1.051 68 K CB 0.369 32.849 32.500 -0.034 0.000 0.907 68 K HN 0.635 nan 8.250 nan 0.000 0.554 69 N N -1.272 117.422 118.700 -0.011 0.000 3.575 69 N HA 0.029 4.769 4.740 0.000 0.000 0.343 69 N C -1.213 174.296 175.510 -0.000 0.000 1.574 69 N CA -0.528 52.509 53.050 -0.021 0.000 0.832 69 N CB 0.298 38.761 38.487 -0.039 0.000 2.151 69 N HN -0.173 nan 8.380 nan 0.000 0.552 70 D N -3.061 117.306 120.400 -0.055 0.000 2.594 70 D HA 0.258 4.898 4.640 0.000 0.000 0.256 70 D C 0.860 177.027 176.300 -0.221 0.000 1.393 70 D CA 0.311 54.285 54.000 -0.042 0.000 0.797 70 D CB 0.291 41.076 40.800 -0.025 0.000 1.110 70 D HN 1.024 nan 8.370 nan 0.000 0.495 71 G N 0.938 109.412 108.800 -0.543 0.000 2.284 71 G HA2 -0.256 3.704 3.960 0.000 0.000 0.230 71 G HA3 -0.256 3.704 3.960 0.000 0.000 0.230 71 G C 0.412 175.034 174.900 -0.464 0.000 1.021 71 G CA 0.253 44.623 45.100 -1.217 0.000 0.619 71 G HN 0.373 nan 8.290 nan 0.000 0.510 72 T N 1.552 115.959 114.554 -0.245 0.000 2.727 72 T HA 0.585 4.935 4.350 0.000 0.000 0.298 72 T C -0.332 174.320 174.700 -0.080 0.000 0.942 72 T CA -0.153 61.854 62.100 -0.154 0.000 0.997 72 T CB 2.336 71.128 68.868 -0.128 0.000 0.917 72 T HN 0.547 nan 8.240 nan 0.000 0.487 73 V N 4.547 124.458 119.914 -0.005 0.000 2.483 73 V HA 0.334 4.454 4.120 0.000 0.000 0.297 73 V C 0.433 176.554 176.094 0.045 0.000 1.027 73 V CA -0.645 61.663 62.300 0.013 0.000 0.855 73 V CB 1.484 33.285 31.823 -0.035 0.000 0.995 73 V HN 1.013 nan 8.190 nan 0.000 0.424 74 Q N 3.397 123.190 119.800 -0.012 0.000 2.481 74 Q HA -0.282 4.058 4.340 0.000 0.000 0.258 74 Q C 1.212 177.201 176.000 -0.019 0.000 0.961 74 Q CA 1.077 56.880 55.803 0.000 0.000 1.121 74 Q CB -1.326 27.444 28.738 0.052 0.000 1.503 74 Q HN 1.601 nan 8.270 nan 0.000 0.544 75 G N -0.092 108.678 108.800 -0.050 0.000 2.234 75 G HA2 -0.334 3.626 3.960 0.000 0.000 0.235 75 G HA3 -0.334 3.626 3.960 0.000 0.000 0.235 75 G C 0.010 174.835 174.900 -0.125 0.000 0.997 75 G CA 0.166 45.222 45.100 -0.073 0.000 0.623 75 G HN 0.255 nan 8.290 nan 0.000 0.514 76 R N 1.462 121.852 120.500 -0.184 0.000 2.229 76 R HA 0.584 4.924 4.340 0.000 0.000 0.328 76 R C 0.226 176.146 176.300 -0.634 0.000 1.009 76 R CA -0.673 55.197 56.100 -0.383 0.000 0.864 76 R CB 0.596 30.641 30.300 -0.425 0.000 1.085 76 R HN 0.210 nan 8.270 nan 0.000 0.453 77 K N 4.453 124.569 120.400 -0.475 0.000 2.297 77 K HA 0.070 4.390 4.320 0.000 0.000 0.286 77 K C -0.496 175.842 176.600 -0.436 0.000 1.053 77 K CA -0.006 56.057 56.287 -0.373 0.000 0.940 77 K CB 0.508 32.905 32.500 -0.173 0.000 1.019 77 K HN 0.727 nan 8.250 nan 0.000 0.475 78 Y N 3.900 124.202 120.300 0.003 0.000 2.535 78 Y HA 0.116 4.666 4.550 0.000 0.000 0.264 78 Y C 0.139 176.301 175.900 0.436 0.000 1.087 78 Y CA -0.322 57.888 58.100 0.185 0.000 1.285 78 Y CB 0.514 39.020 38.460 0.076 0.000 1.200 78 Y HN 0.622 nan 8.280 nan 0.000 0.514 79 F N -3.389 116.739 119.950 0.297 0.000 3.052 79 F HA 0.713 5.240 4.527 0.000 0.000 0.323 79 F C -1.221 174.650 175.800 0.118 0.000 1.178 79 F CA -1.490 56.634 58.000 0.208 0.000 0.892 79 F CB 1.153 40.275 39.000 0.205 0.000 1.416 79 F HN -0.492 nan 8.300 nan 0.000 0.488 80 T N 1.301 116.085 114.554 0.383 0.000 2.879 80 T HA 0.683 5.033 4.350 0.000 0.000 0.290 80 T C -0.893 173.965 174.700 0.263 0.000 0.993 80 T CA -0.337 61.880 62.100 0.195 0.000 0.975 80 T CB 0.949 69.889 68.868 0.121 0.000 0.981 80 T HN 1.158 nan 8.240 nan 0.000 0.439 81 C N 0.808 120.217 119.300 0.182 0.000 3.254 81 C HA 0.651 5.111 4.460 0.000 0.000 0.374 81 C C -1.255 173.793 174.990 0.097 0.000 1.710 81 C CA -1.159 57.947 59.018 0.147 0.000 1.149 81 C CB 0.717 28.585 27.740 0.213 0.000 2.019 81 C HN 0.656 nan 8.230 nan 0.000 0.427 82 D N 1.314 121.765 120.400 0.084 0.000 2.313 82 D HA 0.252 4.892 4.640 0.000 0.000 0.247 82 D C -0.178 176.247 176.300 0.210 0.000 1.094 82 D CA 0.196 54.265 54.000 0.115 0.000 0.925 82 D CB 0.741 41.576 40.800 0.058 0.000 1.188 82 D HN 0.510 nan 8.370 nan 0.000 0.430 83 E N 0.119 120.400 120.200 0.135 0.000 2.417 83 E HA 0.176 4.526 4.350 0.000 0.000 0.261 83 E C 0.976 177.617 176.600 0.068 0.000 1.000 83 E CA 0.426 56.873 56.400 0.079 0.000 0.919 83 E CB 0.771 30.491 29.700 0.033 0.000 0.955 83 E HN 0.759 nan 8.360 nan 0.000 0.455 84 G N 4.894 113.691 108.800 -0.005 0.000 2.232 84 G HA2 -0.234 3.726 3.960 0.000 0.000 0.226 84 G HA3 -0.234 3.726 3.960 0.000 0.000 0.226 84 G C 0.826 175.573 174.900 -0.254 0.000 0.996 84 G CA 0.238 45.248 45.100 -0.149 0.000 0.626 84 G HN 0.687 nan 8.290 nan 0.000 0.509 85 H N 0.822 119.902 119.070 0.016 0.000 2.595 85 H HA 0.301 4.857 4.556 0.000 0.000 0.265 85 H C 1.837 177.201 175.328 0.060 0.000 0.953 85 H CA 0.725 56.786 56.048 0.022 0.000 1.197 85 H CB 0.664 30.443 29.762 0.029 0.000 1.438 85 H HN 0.484 nan 8.280 nan 0.000 0.531 86 G N 1.224 110.144 108.800 0.201 0.000 2.372 86 G HA2 0.472 4.432 3.960 0.000 0.000 0.283 86 G HA3 0.472 4.432 3.960 0.000 0.000 0.283 86 G C -0.732 174.255 174.900 0.144 0.000 1.177 86 G CA -0.188 45.075 45.100 0.271 0.000 0.842 86 G HN 0.198 nan 8.290 nan 0.000 0.503 87 I N 0.299 120.941 120.570 0.120 0.000 2.841 87 I HA 0.552 4.722 4.170 0.000 0.000 0.298 87 I C -1.650 174.455 176.117 -0.020 0.000 1.304 87 I CA -0.989 60.347 61.300 0.060 0.000 1.019 87 I CB 2.223 40.256 38.000 0.055 0.000 1.282 87 I HN 0.372 nan 8.210 nan 0.000 0.432 88 F N 6.561 126.549 119.950 0.063 0.000 2.426 88 F HA 0.669 5.196 4.527 0.000 0.000 0.348 88 F C -0.174 175.875 175.800 0.414 0.000 1.124 88 F CA -0.426 57.659 58.000 0.142 0.000 1.008 88 F CB 1.852 40.657 39.000 -0.326 0.000 1.139 88 F HN 0.194 nan 8.300 nan 0.000 0.452 89 V N 1.667 121.996 119.914 0.692 0.000 3.040 89 V HA 0.687 4.807 4.120 0.000 0.000 0.312 89 V C -0.296 175.961 176.094 0.271 0.000 1.115 89 V CA -1.285 61.320 62.300 0.508 0.000 0.998 89 V CB 1.811 33.774 31.823 0.234 0.000 1.042 89 V HN 0.543 nan 8.190 nan 0.000 0.433 90 R N 1.896 122.353 120.500 -0.072 0.000 2.694 90 R HA 0.170 4.510 4.340 0.000 0.000 0.268 90 R C 1.602 177.874 176.300 -0.047 0.000 1.061 90 R CA 0.526 56.496 56.100 -0.216 0.000 1.133 90 R CB 0.624 30.770 30.300 -0.257 0.000 1.020 90 R HN 1.050 nan 8.270 nan 0.000 0.475 91 Q N 0.389 120.162 119.800 -0.045 0.000 2.364 91 Q HA -0.121 4.219 4.340 0.000 0.000 0.209 91 Q C 1.004 176.998 176.000 -0.010 0.000 0.977 91 Q CA 1.802 57.603 55.803 -0.003 0.000 0.885 91 Q CB 0.010 28.747 28.738 -0.002 0.000 0.941 91 Q HN 0.618 nan 8.270 nan 0.000 0.464 92 S N -0.126 115.555 115.700 -0.031 0.000 2.489 92 S HA -0.044 4.426 4.470 0.000 0.000 0.228 92 S C 1.781 176.373 174.600 -0.014 0.000 0.995 92 S CA 0.307 58.493 58.200 -0.024 0.000 0.934 92 S CB 0.096 63.275 63.200 -0.036 0.000 0.771 92 S HN 0.258 nan 8.310 nan 0.000 0.522 93 Q N 0.773 120.570 119.800 -0.006 0.000 2.297 93 Q HA 0.236 4.576 4.340 0.000 0.000 0.204 93 Q C 0.454 176.457 176.000 0.004 0.000 0.962 93 Q CA 0.593 56.400 55.803 0.007 0.000 0.879 93 Q CB -0.342 28.417 28.738 0.034 0.000 0.947 93 Q HN 0.821 nan 8.270 nan 0.000 0.462 94 I N -1.990 118.585 120.570 0.007 0.000 3.174 94 I HA 0.394 4.564 4.170 0.000 0.000 0.313 94 I C -0.686 175.436 176.117 0.009 0.000 1.155 94 I CA -1.313 59.990 61.300 0.004 0.000 0.977 94 I CB 1.736 39.750 38.000 0.023 0.000 1.248 94 I HN -0.157 nan 8.210 nan 0.000 0.453 95 Q N 0.984 120.791 119.800 0.011 0.000 2.416 95 Q HA 0.816 5.156 4.340 0.000 0.000 0.281 95 Q C -1.635 174.425 176.000 0.100 0.000 1.067 95 Q CA -1.171 54.654 55.803 0.037 0.000 0.809 95 Q CB 2.400 31.149 28.738 0.019 0.000 1.418 95 Q HN 0.499 nan 8.270 nan 0.000 0.411 96 V N 2.591 122.579 119.914 0.124 0.000 2.732 96 V HA 0.563 4.683 4.120 0.000 0.000 0.297 96 V C -0.225 176.040 176.094 0.284 0.000 1.060 96 V CA -0.109 62.304 62.300 0.189 0.000 1.038 96 V CB -0.028 31.851 31.823 0.093 0.000 1.003 96 V HN 0.764 nan 8.190 nan 0.000 0.481 97 F N 1.208 121.157 119.950 -0.001 0.000 2.923 97 F HA 0.923 5.450 4.527 0.000 0.000 0.323 97 F C -1.040 174.760 175.800 -0.001 0.000 1.189 97 F CA -1.654 56.346 58.000 -0.001 0.000 0.930 97 F CB 1.891 40.891 39.000 0.001 0.000 1.414 97 F HN 0.422 nan 8.300 nan 0.000 0.496 98 E N 0.948 120.992 120.200 -0.261 0.000 2.308 98 E HA 0.277 4.627 4.350 0.000 0.000 0.275 98 E C -1.582 174.915 176.600 -0.172 0.000 0.890 98 E CA -0.500 55.688 56.400 -0.352 0.000 0.754 98 E CB 1.663 31.275 29.700 -0.146 0.000 1.207 98 E HN 0.673 nan 8.360 nan 0.000 0.426 99 D N 0.000 120.275 120.400 -0.208 0.000 0.000 99 D HA 0.000 4.640 4.640 0.000 0.000 0.000 99 D CA 0.000 53.987 54.000 -0.022 0.000 0.000 99 D CB 0.000 40.780 40.800 -0.033 0.000 0.000 99 D HN 0.000 nan 8.370 nan 0.000 0.000