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 1txq_1_A DATA FIRST_RESID 25 DATA SEQUENCE RPLRVGSRVE VIGKGHRGTV AYVGATLFAT GKWVGVILDE AKGKNDGTVQ DATA SEQUENCE GRKYFTCDEG HGIFVRQSQI QVFE 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 25 R HA 0.000 nan 4.340 nan 0.000 0.000 25 R C 0.000 176.301 176.300 0.001 0.000 0.000 25 R CA 0.000 56.091 56.100 -0.015 0.000 0.000 25 R CB 0.000 30.298 30.300 -0.004 0.000 0.000 26 P HA 0.078 nan 4.420 nan 0.000 0.268 26 P C -0.614 176.689 177.300 0.005 0.000 1.208 26 P CA -0.479 62.620 63.100 -0.001 0.000 0.777 26 P CB 0.976 32.673 31.700 -0.005 0.000 0.875 27 L N 3.544 124.769 121.223 0.002 0.000 2.257 27 L HA 0.415 4.774 4.340 0.032 0.000 0.290 27 L C 0.505 177.372 176.870 -0.006 0.000 1.044 27 L CA -0.408 54.434 54.840 0.003 0.000 0.810 27 L CB 0.069 42.131 42.059 0.005 0.000 1.193 27 L HN 0.594 nan 8.230 nan 0.000 0.425 28 R N 2.862 123.357 120.500 -0.008 0.000 2.781 28 R HA 0.509 4.868 4.340 0.032 0.000 0.268 28 R C -1.401 174.887 176.300 -0.021 0.000 1.047 28 R CA -1.091 54.999 56.100 -0.017 0.000 0.925 28 R CB 0.877 31.168 30.300 -0.015 0.000 1.246 28 R HN 0.195 nan 8.270 nan 0.000 0.456 29 V N 1.243 121.141 119.914 -0.027 0.000 2.617 29 V HA 0.217 4.356 4.120 0.032 0.000 0.304 29 V C 1.432 177.516 176.094 -0.017 0.000 1.040 29 V CA 2.232 64.516 62.300 -0.027 0.000 1.149 29 V CB 0.465 32.278 31.823 -0.018 0.000 0.914 29 V HN 1.099 nan 8.190 nan 0.000 0.487 30 G N 3.891 112.677 108.800 -0.022 0.000 2.234 30 G HA2 -0.240 3.739 3.960 0.032 0.000 0.235 30 G HA3 -0.240 3.739 3.960 0.032 0.000 0.235 30 G C 0.449 175.345 174.900 -0.006 0.000 0.997 30 G CA 0.108 45.201 45.100 -0.012 0.000 0.623 30 G HN 0.748 nan 8.290 nan 0.000 0.514 31 S N 1.862 117.558 115.700 -0.006 0.000 2.560 31 S HA 0.475 4.964 4.470 0.032 0.000 0.284 31 S C 0.635 175.237 174.600 0.004 0.000 1.327 31 S CA -0.182 58.023 58.200 0.008 0.000 1.055 31 S CB 0.760 63.966 63.200 0.010 0.000 0.868 31 S HN 0.404 nan 8.310 nan 0.000 0.506 32 R N 2.223 122.734 120.500 0.019 0.000 2.254 32 R HA 0.462 4.821 4.340 0.032 0.000 0.318 32 R C -0.139 176.167 176.300 0.009 0.000 1.031 32 R CA -0.328 55.775 56.100 0.005 0.000 0.905 32 R CB 0.667 30.965 30.300 -0.002 0.000 1.050 32 R HN 0.533 nan 8.270 nan 0.000 0.456 33 V N -0.765 119.148 119.914 -0.002 0.000 3.130 33 V HA 0.678 4.817 4.120 0.032 0.000 0.310 33 V C -0.505 175.590 176.094 0.001 0.000 1.158 33 V CA -1.126 61.177 62.300 0.005 0.000 1.029 33 V CB 2.524 34.353 31.823 0.009 0.000 1.057 33 V HN 0.789 nan 8.190 nan 0.000 0.436 34 E N 0.983 121.185 120.200 0.004 0.000 2.222 34 E HA 0.699 5.069 4.350 0.032 0.000 0.267 34 E C -1.325 175.277 176.600 0.003 0.000 0.884 34 E CA -1.026 55.376 56.400 0.003 0.000 0.764 34 E CB 2.304 31.997 29.700 -0.011 0.000 1.169 34 E HN 0.528 nan 8.360 nan 0.000 0.413 35 V N 4.535 124.449 119.914 -0.001 0.000 2.470 35 V HA 0.072 4.211 4.120 0.032 0.000 0.276 35 V C 0.584 176.649 176.094 -0.048 0.000 1.040 35 V CA -0.187 62.103 62.300 -0.017 0.000 1.008 35 V CB -0.021 31.788 31.823 -0.024 0.000 0.990 35 V HN 0.674 nan 8.190 nan 0.000 0.477 36 I N 4.886 125.440 120.570 -0.026 0.000 2.775 36 I HA 0.228 4.417 4.170 0.032 0.000 0.290 36 I C 1.557 177.645 176.117 -0.049 0.000 1.203 36 I CA 1.430 62.713 61.300 -0.029 0.000 1.433 36 I CB 0.160 38.154 38.000 -0.011 0.000 1.354 36 I HN 0.925 nan 8.210 nan 0.000 0.579 37 G N 4.821 113.589 108.800 -0.053 0.000 2.253 37 G HA2 -0.255 3.724 3.960 0.032 0.000 0.251 37 G HA3 -0.255 3.724 3.960 0.032 0.000 0.251 37 G C 1.085 175.923 174.900 -0.103 0.000 0.998 37 G CA 0.159 45.223 45.100 -0.060 0.000 0.621 37 G HN 0.591 nan 8.290 nan 0.000 0.524 38 K N -0.876 119.420 120.400 -0.172 0.000 2.380 38 K HA 0.390 4.729 4.320 0.032 0.000 0.200 38 K C 1.976 178.400 176.600 -0.294 0.000 1.201 38 K CA 1.247 57.333 56.287 -0.335 0.000 0.916 38 K CB 0.191 32.306 32.500 -0.642 0.000 1.187 38 K HN 1.344 nan 8.250 nan 0.000 0.498 39 G N 1.984 110.669 108.800 -0.191 0.000 2.195 39 G HA2 -0.257 3.722 3.960 0.032 0.000 0.246 39 G HA3 -0.257 3.722 3.960 0.032 0.000 0.246 39 G C -0.170 174.743 174.900 0.022 0.000 0.984 39 G CA 0.307 45.367 45.100 -0.068 0.000 0.633 39 G HN 0.497 nan 8.290 nan 0.000 0.525 40 H N 1.138 120.201 119.070 -0.011 0.000 3.034 40 H HA 0.385 4.959 4.556 0.031 0.000 0.324 40 H C 1.003 176.323 175.328 -0.013 0.000 1.015 40 H CA -0.070 55.971 56.048 -0.012 0.000 1.429 40 H CB 0.432 30.188 29.762 -0.011 0.000 1.429 40 H HN 0.326 nan 8.280 nan 0.000 0.585 41 R N 2.183 122.748 120.500 0.108 0.000 2.486 41 R HA 0.565 4.924 4.340 0.032 0.000 0.286 41 R C 0.154 176.477 176.300 0.038 0.000 0.999 41 R CA -0.467 55.659 56.100 0.043 0.000 0.993 41 R CB 1.748 32.051 30.300 0.006 0.000 1.084 41 R HN 0.798 nan 8.270 nan 0.000 0.487 42 G N -0.146 108.664 108.800 0.017 0.000 2.606 42 G HA2 0.361 4.341 3.960 0.032 0.000 0.300 42 G HA3 0.361 4.341 3.960 0.032 0.000 0.300 42 G C -1.420 173.470 174.900 -0.016 0.000 1.360 42 G CA -0.454 44.650 45.100 0.008 0.000 0.783 42 G HN 0.381 nan 8.290 nan 0.000 0.484 43 T N 0.533 115.064 114.554 -0.037 0.000 2.792 43 T HA 0.499 4.868 4.350 0.032 0.000 0.280 43 T C 0.066 174.702 174.700 -0.106 0.000 0.990 43 T CA -0.290 61.778 62.100 -0.053 0.000 0.960 43 T CB 1.691 70.534 68.868 -0.042 0.000 0.939 43 T HN 0.475 nan 8.240 nan 0.000 0.439 44 V N 3.025 122.885 119.914 -0.090 0.000 2.529 44 V HA 0.320 4.459 4.120 0.032 0.000 0.292 44 V C 1.097 177.095 176.094 -0.160 0.000 1.028 44 V CA 0.315 62.541 62.300 -0.124 0.000 1.074 44 V CB 0.617 32.402 31.823 -0.062 0.000 0.958 44 V HN 1.149 nan 8.190 nan 0.000 0.481 45 A N 4.673 127.314 122.820 -0.299 0.000 2.419 45 A HA 0.429 4.768 4.320 0.032 0.000 0.233 45 A C 0.071 177.632 177.584 -0.039 0.000 1.217 45 A CA 0.126 52.004 52.037 -0.264 0.000 0.944 45 A CB 0.365 19.019 19.000 -0.577 0.000 1.025 45 A HN 0.817 nan 8.150 nan 0.000 0.524 46 Y N -1.370 118.830 120.300 -0.166 0.000 2.474 46 Y HA 0.485 5.048 4.550 0.021 0.000 0.326 46 Y C -1.997 173.968 175.900 0.109 0.000 1.160 46 Y CA -0.964 57.177 58.100 0.068 0.000 1.056 46 Y CB 1.571 40.203 38.460 0.287 0.000 1.330 46 Y HN -0.074 nan 8.280 nan 0.000 0.447 47 V N 5.506 125.165 119.914 -0.425 0.000 2.569 47 V HA 0.955 5.094 4.120 0.032 0.000 0.301 47 V C -0.053 175.826 176.094 -0.358 0.000 1.044 47 V CA 0.158 62.344 62.300 -0.190 0.000 0.874 47 V CB 1.050 32.810 31.823 -0.105 0.000 1.002 47 V HN 1.253 nan 8.190 nan 0.000 0.424 48 G N 3.199 111.998 108.800 -0.002 0.000 2.356 48 G HA2 0.612 4.591 3.960 0.032 0.000 0.288 48 G HA3 0.612 4.591 3.960 0.032 0.000 0.288 48 G C -0.656 174.437 174.900 0.321 0.000 1.302 48 G CA -0.048 45.095 45.100 0.073 0.000 0.887 48 G HN 1.175 nan 8.290 nan 0.000 0.521 49 A N -0.701 122.263 122.820 0.239 0.000 2.366 49 A HA 0.877 5.216 4.320 0.032 0.000 0.249 49 A C 0.934 178.648 177.584 0.216 0.000 1.084 49 A CA 1.185 53.348 52.037 0.210 0.000 0.794 49 A CB 0.332 19.402 19.000 0.116 0.000 1.034 49 A HN 2.349 nan 8.150 nan 0.000 0.491 50 T N -1.830 112.693 114.554 -0.052 0.000 2.838 50 T HA 0.546 4.915 4.350 0.032 0.000 0.292 50 T C 0.527 175.033 174.700 -0.323 0.000 1.113 50 T CA -0.651 61.247 62.100 -0.337 0.000 1.008 50 T CB 0.622 68.590 68.868 -1.501 0.000 1.259 50 T HN 0.315 nan 8.240 nan 0.000 0.520 51 L N 0.152 121.259 121.223 -0.193 0.000 2.418 51 L HA 0.202 4.561 4.340 0.032 0.000 0.218 51 L C 2.061 178.850 176.870 -0.135 0.000 1.125 51 L CA 0.607 55.392 54.840 -0.091 0.000 0.835 51 L CB -0.484 41.598 42.059 0.039 0.000 0.953 51 L HN 0.759 nan 8.230 nan 0.000 0.454 52 F N -0.492 119.352 119.950 -0.176 0.000 2.615 52 F HA 0.517 5.061 4.527 0.028 0.000 0.297 52 F C 0.699 176.394 175.800 -0.174 0.000 1.124 52 F CA -0.274 57.592 58.000 -0.223 0.000 1.451 52 F CB -0.474 38.300 39.000 -0.377 0.000 1.103 52 F HN -0.087 nan 8.300 nan 0.000 0.569 53 A N 0.107 122.775 122.820 -0.252 0.000 2.590 53 A HA 0.525 4.864 4.320 0.032 0.000 0.294 53 A C -0.062 177.602 177.584 0.133 0.000 1.046 53 A CA -0.369 51.711 52.037 0.071 0.000 0.684 53 A CB -0.063 19.136 19.000 0.332 0.000 1.279 53 A HN 0.345 nan 8.150 nan 0.000 0.415 54 T N -0.331 114.323 114.554 0.166 0.000 2.788 54 T HA 0.737 5.106 4.350 0.032 0.000 0.287 54 T C 0.874 175.654 174.700 0.133 0.000 1.007 54 T CA 0.669 62.841 62.100 0.120 0.000 1.005 54 T CB 0.984 69.888 68.868 0.060 0.000 1.012 54 T HN 2.757 nan 8.240 nan 0.000 0.530 55 G N 0.147 108.955 108.800 0.013 0.000 2.712 55 G HA2 -0.070 3.910 3.960 0.032 0.000 0.683 55 G HA3 -0.070 3.910 3.960 0.032 0.000 0.683 55 G C -0.689 174.088 174.900 -0.204 0.000 1.320 55 G CA -0.361 44.659 45.100 -0.133 0.000 0.847 55 G HN 0.946 nan 8.290 nan 0.000 0.553 56 K N -0.410 119.830 120.400 -0.266 0.000 2.276 56 K HA 0.508 4.847 4.320 0.032 0.000 0.283 56 K C -0.623 175.765 176.600 -0.354 0.000 1.044 56 K CA -0.535 55.647 56.287 -0.175 0.000 0.944 56 K CB 0.512 32.948 32.500 -0.106 0.000 1.012 56 K HN 0.450 nan 8.250 nan 0.000 0.472 57 W N 2.464 123.831 121.300 0.111 0.000 2.799 57 W HA 0.451 5.129 4.660 0.028 0.000 0.349 57 W C -1.071 175.634 176.519 0.309 0.000 1.100 57 W CA -0.828 56.651 57.345 0.224 0.000 1.174 57 W CB 1.809 31.422 29.460 0.256 0.000 1.427 57 W HN 0.081 nan 8.180 nan 0.000 0.547 58 V N 2.204 122.474 119.914 0.593 0.000 2.483 58 V HA 0.661 4.800 4.120 0.032 0.000 0.297 58 V C 0.213 176.490 176.094 0.305 0.000 1.027 58 V CA -0.885 61.640 62.300 0.374 0.000 0.855 58 V CB 1.106 33.033 31.823 0.174 0.000 0.995 58 V HN 0.684 nan 8.190 nan 0.000 0.424 59 G N 3.520 112.392 108.800 0.120 0.000 2.338 59 G HA2 0.585 4.565 3.960 0.032 0.000 0.298 59 G HA3 0.585 4.565 3.960 0.032 0.000 0.298 59 G C -0.870 173.666 174.900 -0.608 0.000 1.140 59 G CA -0.291 44.481 45.100 -0.548 0.000 0.860 59 G HN 0.553 nan 8.290 nan 0.000 0.470 60 V N 3.459 123.054 119.914 -0.531 0.000 2.656 60 V HA 0.395 4.534 4.120 0.032 0.000 0.307 60 V C -0.126 175.799 176.094 -0.282 0.000 1.051 60 V CA -0.683 61.404 62.300 -0.354 0.000 0.893 60 V CB 2.025 33.775 31.823 -0.122 0.000 0.999 60 V HN 0.665 nan 8.190 nan 0.000 0.426 61 I N 5.259 125.700 120.570 -0.216 0.000 2.306 61 I HA 0.329 4.518 4.170 0.032 0.000 0.288 61 I C -0.160 175.983 176.117 0.043 0.000 1.036 61 I CA -0.178 61.121 61.300 -0.001 0.000 1.221 61 I CB 0.875 38.880 38.000 0.008 0.000 1.385 61 I HN 0.382 nan 8.210 nan 0.000 0.472 62 L N 5.603 126.888 121.223 0.103 0.000 2.436 62 L HA 0.142 4.501 4.340 0.032 0.000 0.265 62 L C 1.160 178.131 176.870 0.169 0.000 1.168 62 L CA -0.278 54.619 54.840 0.095 0.000 0.815 62 L CB 0.614 42.706 42.059 0.054 0.000 1.109 62 L HN 0.538 nan 8.230 nan 0.000 0.462 63 D N 0.530 120.991 120.400 0.102 0.000 2.097 63 D HA -0.077 4.582 4.640 0.032 0.000 0.197 63 D C 0.424 176.837 176.300 0.189 0.000 0.984 63 D CA 1.344 55.408 54.000 0.107 0.000 0.826 63 D CB 0.186 41.011 40.800 0.043 0.000 0.973 63 D HN 0.531 nan 8.370 nan 0.000 0.460 64 E N -0.403 119.831 120.200 0.058 0.000 2.283 64 E HA 0.520 4.889 4.350 0.032 0.000 0.267 64 E C -0.382 175.978 176.600 -0.400 0.000 1.045 64 E CA -0.569 55.797 56.400 -0.057 0.000 0.884 64 E CB 1.411 31.017 29.700 -0.158 0.000 1.106 64 E HN -0.037 nan 8.360 nan 0.000 0.408 65 A N 2.850 125.265 122.820 -0.675 0.000 3.051 65 A HA 0.011 4.350 4.320 0.032 0.000 0.257 65 A C 0.202 177.517 177.584 -0.448 0.000 1.785 65 A CA 0.217 51.651 52.037 -1.006 0.000 1.420 65 A CB -0.428 18.205 19.000 -0.611 0.000 1.063 65 A HN 0.389 nan 8.150 nan 0.000 0.630 66 K N 0.725 120.908 120.400 -0.361 0.000 2.593 66 K HA 0.198 4.537 4.320 0.032 0.000 0.208 66 K C 0.828 177.369 176.600 -0.098 0.000 1.051 66 K CA 0.210 56.361 56.287 -0.225 0.000 1.111 66 K CB 1.011 33.282 32.500 -0.381 0.000 0.849 66 K HN 0.544 nan 8.250 nan 0.000 0.479 67 G N 0.813 109.547 108.800 -0.110 0.000 2.702 67 G HA2 0.244 4.223 3.960 0.032 0.000 0.254 67 G HA3 0.244 4.223 3.960 0.032 0.000 0.254 67 G C 0.216 175.103 174.900 -0.023 0.000 1.380 67 G CA -0.326 44.759 45.100 -0.025 0.000 1.042 67 G HN 0.052 nan 8.290 nan 0.000 0.557 68 K N -0.543 119.855 120.400 -0.003 0.000 2.521 68 K HA 0.184 4.523 4.320 0.032 0.000 0.213 68 K C 0.222 176.806 176.600 -0.026 0.000 1.223 68 K CA -0.138 56.138 56.287 -0.018 0.000 1.013 68 K CB 0.580 33.066 32.500 -0.023 0.000 1.017 68 K HN 0.630 nan 8.250 nan 0.000 0.591 69 N N 0.034 118.727 118.700 -0.012 0.000 3.157 69 N HA 0.101 4.860 4.740 0.032 0.000 0.291 69 N C -1.194 174.294 175.510 -0.036 0.000 1.515 69 N CA -0.486 52.542 53.050 -0.036 0.000 0.807 69 N CB 1.265 39.721 38.487 -0.052 0.000 1.672 69 N HN -0.179 nan 8.380 nan 0.000 0.592 70 D N -2.856 117.490 120.400 -0.091 0.000 2.538 70 D HA 0.262 4.921 4.640 0.032 0.000 0.231 70 D C 1.035 177.165 176.300 -0.284 0.000 1.229 70 D CA 0.239 54.179 54.000 -0.099 0.000 0.828 70 D CB -0.174 40.592 40.800 -0.058 0.000 1.035 70 D HN 0.979 nan 8.370 nan 0.000 0.495 71 G N -0.317 108.130 108.800 -0.588 0.000 2.254 71 G HA2 -0.222 3.757 3.960 0.032 0.000 0.225 71 G HA3 -0.222 3.757 3.960 0.032 0.000 0.225 71 G C 0.329 174.935 174.900 -0.490 0.000 1.003 71 G CA 0.160 44.488 45.100 -1.287 0.000 0.622 71 G HN 0.454 nan 8.290 nan 0.000 0.507 72 T N 0.909 115.339 114.554 -0.208 0.000 2.824 72 T HA 0.641 5.010 4.350 0.032 0.000 0.280 72 T C -0.440 174.269 174.700 0.014 0.000 0.995 72 T CA -0.260 61.811 62.100 -0.048 0.000 1.009 72 T CB 2.672 71.492 68.868 -0.080 0.000 0.955 72 T HN 0.643 nan 8.240 nan 0.000 0.452 73 V N 4.019 124.000 119.914 0.111 0.000 2.577 73 V HA 0.350 4.489 4.120 0.032 0.000 0.303 73 V C 0.091 176.214 176.094 0.049 0.000 1.042 73 V CA -0.866 61.441 62.300 0.013 0.000 0.872 73 V CB 1.614 33.329 31.823 -0.181 0.000 0.998 73 V HN 1.023 nan 8.190 nan 0.000 0.423 74 Q N 3.228 123.017 119.800 -0.018 0.000 2.434 74 Q HA -0.285 4.074 4.340 0.032 0.000 0.299 74 Q C 1.262 177.260 176.000 -0.002 0.000 1.286 74 Q CA 0.902 56.703 55.803 -0.005 0.000 0.872 74 Q CB -1.361 27.389 28.738 0.019 0.000 1.193 74 Q HN 1.677 nan 8.270 nan 0.000 0.466 75 G N 0.060 108.847 108.800 -0.022 0.000 2.205 75 G HA2 -0.376 3.603 3.960 0.032 0.000 0.261 75 G HA3 -0.376 3.603 3.960 0.032 0.000 0.261 75 G C 0.074 174.930 174.900 -0.074 0.000 0.980 75 G CA 0.486 45.561 45.100 -0.040 0.000 0.632 75 G HN 0.417 nan 8.290 nan 0.000 0.533 76 R N 0.687 121.130 120.500 -0.095 0.000 2.393 76 R HA 0.537 4.896 4.340 0.032 0.000 0.310 76 R C -0.075 175.994 176.300 -0.385 0.000 0.968 76 R CA -0.772 55.171 56.100 -0.263 0.000 0.867 76 R CB 0.661 30.735 30.300 -0.378 0.000 1.124 76 R HN 0.097 nan 8.270 nan 0.000 0.450 77 K N 4.296 124.480 120.400 -0.360 0.000 2.276 77 K HA 0.077 4.416 4.320 0.032 0.000 0.285 77 K C -0.498 175.867 176.600 -0.391 0.000 1.062 77 K CA -0.059 56.065 56.287 -0.273 0.000 0.918 77 K CB 0.644 33.059 32.500 -0.141 0.000 1.055 77 K HN 0.638 nan 8.250 nan 0.000 0.477 78 Y N 4.062 124.333 120.300 -0.049 0.000 2.522 78 Y HA 0.098 4.664 4.550 0.027 0.000 0.277 78 Y C 0.341 176.408 175.900 0.278 0.000 1.104 78 Y CA 0.084 58.186 58.100 0.003 0.000 1.260 78 Y CB 0.385 38.852 38.460 0.011 0.000 1.151 78 Y HN 0.600 nan 8.280 nan 0.000 0.539 79 F N -3.592 116.476 119.950 0.198 0.000 2.831 79 F HA 0.736 5.274 4.527 0.018 0.000 0.318 79 F C -1.099 174.750 175.800 0.083 0.000 1.174 79 F CA -1.444 56.638 58.000 0.137 0.000 0.918 79 F CB 1.262 40.341 39.000 0.131 0.000 1.364 79 F HN -0.498 nan 8.300 nan 0.000 0.475 80 T N 1.360 116.073 114.554 0.265 0.000 2.879 80 T HA 0.645 5.014 4.350 0.032 0.000 0.290 80 T C -1.053 173.743 174.700 0.159 0.000 0.993 80 T CA -0.477 61.683 62.100 0.100 0.000 0.975 80 T CB 0.906 69.817 68.868 0.072 0.000 0.981 80 T HN 1.175 nan 8.240 nan 0.000 0.439 81 C N 1.015 120.363 119.300 0.081 0.000 3.295 81 C HA 0.711 5.190 4.460 0.032 0.000 0.341 81 C C -1.164 173.839 174.990 0.023 0.000 1.418 81 C CA -1.168 57.898 59.018 0.080 0.000 1.240 81 C CB 0.820 28.673 27.740 0.188 0.000 1.562 81 C HN 0.641 nan 8.230 nan 0.000 0.457 82 D N 1.560 121.941 120.400 -0.030 0.000 2.399 82 D HA 0.369 5.028 4.640 0.032 0.000 0.241 82 D C 0.181 176.552 176.300 0.120 0.000 1.133 82 D CA 0.615 54.609 54.000 -0.010 0.000 0.890 82 D CB 0.663 41.384 40.800 -0.132 0.000 1.201 82 D HN 0.734 nan 8.370 nan 0.000 0.432 83 E N 0.035 120.291 120.200 0.093 0.000 2.481 83 E HA 0.217 4.586 4.350 0.032 0.000 0.263 83 E C 1.175 177.860 176.600 0.142 0.000 0.992 83 E CA 0.996 57.445 56.400 0.082 0.000 0.938 83 E CB 0.162 29.885 29.700 0.039 0.000 0.933 83 E HN 0.605 nan 8.360 nan 0.000 0.453 84 G N 3.885 112.720 108.800 0.058 0.000 2.162 84 G HA2 -0.317 3.662 3.960 0.032 0.000 0.260 84 G HA3 -0.317 3.662 3.960 0.032 0.000 0.260 84 G C 0.762 175.591 174.900 -0.119 0.000 0.976 84 G CA 0.645 45.727 45.100 -0.028 0.000 0.655 84 G HN 0.709 nan 8.290 nan 0.000 0.533 85 H N 0.019 119.099 119.070 0.016 0.000 2.750 85 H HA 0.293 4.871 4.556 0.037 0.000 0.263 85 H C 1.794 177.169 175.328 0.079 0.000 0.964 85 H CA 0.595 56.663 56.048 0.034 0.000 1.205 85 H CB 0.950 30.734 29.762 0.037 0.000 1.454 85 H HN 0.450 nan 8.280 nan 0.000 0.503 86 G N 1.838 110.760 108.800 0.204 0.000 2.377 86 G HA2 0.521 4.500 3.960 0.032 0.000 0.299 86 G HA3 0.521 4.500 3.960 0.032 0.000 0.299 86 G C -0.119 174.866 174.900 0.140 0.000 1.150 86 G CA -0.354 44.905 45.100 0.265 0.000 0.847 86 G HN 0.282 nan 8.290 nan 0.000 0.501 87 I N -1.668 118.971 120.570 0.115 0.000 2.894 87 I HA 0.728 4.917 4.170 0.032 0.000 0.302 87 I C -1.731 174.364 176.117 -0.038 0.000 1.188 87 I CA -1.383 59.953 61.300 0.059 0.000 1.014 87 I CB 2.613 40.658 38.000 0.075 0.000 1.242 87 I HN 0.308 nan 8.210 nan 0.000 0.430 88 F N 4.145 124.164 119.950 0.115 0.000 2.493 88 F HA 0.751 5.299 4.527 0.035 0.000 0.329 88 F C 0.042 176.057 175.800 0.360 0.000 1.126 88 F CA -0.560 57.565 58.000 0.208 0.000 0.937 88 F CB 2.193 41.184 39.000 -0.016 0.000 1.146 88 F HN 0.497 nan 8.300 nan 0.000 0.442 89 V N 0.779 121.082 119.914 0.648 0.000 3.167 89 V HA 0.658 4.797 4.120 0.032 0.000 0.310 89 V C -0.568 175.751 176.094 0.376 0.000 1.207 89 V CA -1.452 61.157 62.300 0.514 0.000 1.059 89 V CB 1.929 33.900 31.823 0.246 0.000 1.079 89 V HN 0.650 nan 8.190 nan 0.000 0.446 90 R N 0.324 120.884 120.500 0.099 0.000 2.531 90 R HA 0.287 4.646 4.340 0.032 0.000 0.273 90 R C 1.064 177.358 176.300 -0.011 0.000 1.070 90 R CA -0.227 55.808 56.100 -0.108 0.000 1.112 90 R CB 0.825 31.026 30.300 -0.166 0.000 1.049 90 R HN 0.944 nan 8.270 nan 0.000 0.508 91 Q N 1.061 120.840 119.800 -0.036 0.000 2.181 91 Q HA -0.161 4.198 4.340 0.032 0.000 0.205 91 Q C 1.353 177.349 176.000 -0.007 0.000 0.980 91 Q CA 2.126 57.926 55.803 -0.005 0.000 0.862 91 Q CB 0.130 28.857 28.738 -0.018 0.000 0.905 91 Q HN 0.735 nan 8.270 nan 0.000 0.429 92 S N -0.765 114.921 115.700 -0.024 0.000 2.603 92 S HA -0.062 4.427 4.470 0.032 0.000 0.229 92 S C 1.201 175.798 174.600 -0.004 0.000 0.972 92 S CA 0.437 58.628 58.200 -0.016 0.000 0.935 92 S CB 0.105 63.288 63.200 -0.027 0.000 0.769 92 S HN 0.420 nan 8.310 nan 0.000 0.536 93 Q N 0.795 120.599 119.800 0.008 0.000 2.319 93 Q HA 0.409 4.768 4.340 0.032 0.000 0.202 93 Q C 0.298 176.311 176.000 0.022 0.000 0.896 93 Q CA 0.057 55.871 55.803 0.019 0.000 0.942 93 Q CB 0.149 28.910 28.738 0.039 0.000 1.083 93 Q HN 0.801 nan 8.270 nan 0.000 0.510 94 I N -1.768 118.815 120.570 0.021 0.000 2.934 94 I HA 0.463 4.652 4.170 0.032 0.000 0.306 94 I C -1.043 175.085 176.117 0.018 0.000 1.110 94 I CA -1.427 59.885 61.300 0.020 0.000 1.019 94 I CB 2.019 40.035 38.000 0.026 0.000 1.227 94 I HN -0.161 nan 8.210 nan 0.000 0.434 95 Q N 3.038 122.850 119.800 0.021 0.000 2.331 95 Q HA 0.623 4.982 4.340 0.032 0.000 0.272 95 Q C -0.678 175.349 176.000 0.046 0.000 1.062 95 Q CA -0.989 54.833 55.803 0.031 0.000 0.806 95 Q CB 2.646 31.403 28.738 0.032 0.000 1.312 95 Q HN 0.725 nan 8.270 nan 0.000 0.431 96 V N 0.031 119.983 119.914 0.064 0.000 3.611 96 V HA 0.289 4.428 4.120 0.032 0.000 0.296 96 V C 0.527 176.732 176.094 0.186 0.000 1.091 96 V CA -0.027 62.332 62.300 0.097 0.000 1.103 96 V CB -0.296 31.582 31.823 0.092 0.000 1.157 96 V HN 1.031 nan 8.190 nan 0.000 0.471 97 F N 0.093 120.041 119.950 -0.003 0.000 3.080 97 F HA -0.180 4.365 4.527 0.029 0.000 0.292 97 F C 0.616 176.417 175.800 0.002 0.000 0.891 97 F CA 0.573 58.573 58.000 -0.001 0.000 1.086 97 F CB -1.666 37.333 39.000 -0.002 0.000 1.095 97 F HN 1.127 nan 8.300 nan 0.000 0.633 98 E N 0.000 120.118 120.200 -0.136 0.000 0.000 98 E HA 0.000 4.369 4.350 0.032 0.000 0.000 98 E CA 0.000 56.293 56.400 -0.179 0.000 0.000 98 E CB 0.000 29.648 29.700 -0.087 0.000 0.000 98 E HN 0.000 nan 8.360 nan 0.000 0.000