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 2ia9_1_B DATA FIRST_RESID -1 DATA SEQUENCE NAXEVTDVRL RRVNTDGRXR AIASITLDHE FVVHDIRVID GNNGLFVAXP DATA SEQUENCE SKRTPDGEFR DITHPINSST RGKIQDAVLN EYHRLGDTEA LEFEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.501 175.510 -0.014 0.000 1.280 -1 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 -1 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 3 V N 5.473 125.352 119.914 -0.059 0.000 2.370 3 V HA 0.244 4.364 4.120 0.001 0.000 0.257 3 V C 0.900 176.943 176.094 -0.085 0.000 1.064 3 V CA 1.242 63.506 62.300 -0.060 0.000 0.975 3 V CB 0.567 32.370 31.823 -0.033 0.000 1.067 3 V HN 0.878 nan 8.190 nan 0.000 0.485 4 T N 2.129 116.596 114.554 -0.147 0.000 3.014 4 T HA 0.145 4.496 4.350 0.001 0.000 0.263 4 T C 0.427 175.070 174.700 -0.094 0.000 1.078 4 T CA 0.778 62.758 62.100 -0.200 0.000 1.135 4 T CB 0.011 68.563 68.868 -0.526 0.000 0.895 4 T HN 0.686 nan 8.240 nan 0.000 0.480 5 D N -0.498 119.863 120.400 -0.066 0.000 2.837 5 D HA 0.493 5.134 4.640 0.001 0.000 0.220 5 D C -1.843 174.445 176.300 -0.019 0.000 1.236 5 D CA -0.602 53.382 54.000 -0.026 0.000 0.838 5 D CB 2.374 43.167 40.800 -0.011 0.000 1.647 5 D HN -0.006 nan 8.370 nan 0.000 0.486 6 V N 3.558 123.469 119.914 -0.005 0.000 2.443 6 V HA 0.560 4.681 4.120 0.001 0.000 0.293 6 V C -0.086 176.014 176.094 0.010 0.000 1.021 6 V CA -0.650 61.650 62.300 -0.000 0.000 0.848 6 V CB 1.573 33.400 31.823 0.006 0.000 0.998 6 V HN 0.442 nan 8.190 nan 0.000 0.424 7 R N 3.803 124.310 120.500 0.011 0.000 2.460 7 R HA 0.673 5.014 4.340 0.001 0.000 0.303 7 R C -1.272 175.044 176.300 0.026 0.000 0.968 7 R CA -0.782 55.330 56.100 0.020 0.000 0.889 7 R CB 1.728 32.043 30.300 0.024 0.000 1.123 7 R HN 0.438 nan 8.270 nan 0.000 0.455 8 L N 3.730 124.970 121.223 0.030 0.000 2.433 8 L HA 0.380 4.721 4.340 0.001 0.000 0.256 8 L C -0.204 176.688 176.870 0.035 0.000 1.063 8 L CA -0.141 54.723 54.840 0.039 0.000 0.922 8 L CB 0.784 42.876 42.059 0.055 0.000 1.238 8 L HN 0.503 nan 8.230 nan 0.000 0.466 9 R N 1.264 121.782 120.500 0.030 0.000 2.546 9 R HA 0.412 4.753 4.340 0.001 0.000 0.266 9 R C 0.528 176.841 176.300 0.022 0.000 1.086 9 R CA -0.467 55.646 56.100 0.022 0.000 1.160 9 R CB 0.586 30.895 30.300 0.016 0.000 1.138 9 R HN 0.419 nan 8.270 nan 0.000 0.567 10 R N -0.027 120.481 120.500 0.015 0.000 3.741 10 R HA -0.154 4.187 4.340 0.001 0.000 0.292 10 R C -0.582 175.733 176.300 0.025 0.000 1.176 10 R CA 0.905 57.012 56.100 0.012 0.000 0.794 10 R CB -2.012 28.289 30.300 0.001 0.000 1.213 10 R HN 0.350 nan 8.270 nan 0.000 0.494 11 V N 1.109 121.048 119.914 0.042 0.000 2.585 11 V HA 0.210 4.330 4.120 0.001 0.000 0.296 11 V C 0.491 176.627 176.094 0.069 0.000 1.035 11 V CA 0.700 63.051 62.300 0.084 0.000 1.084 11 V CB 0.422 32.301 31.823 0.092 0.000 0.953 11 V HN 0.784 nan 8.190 nan 0.000 0.483 12 N N 3.377 122.137 118.700 0.101 0.000 2.648 12 N HA -0.172 4.569 4.740 0.001 0.000 0.265 12 N C 0.509 176.039 175.510 0.033 0.000 1.100 12 N CA 0.940 54.037 53.050 0.077 0.000 0.715 12 N CB -0.898 37.637 38.487 0.080 0.000 0.881 12 N HN 1.043 nan 8.380 nan 0.000 0.548 13 T N -1.579 112.987 114.554 0.020 0.000 3.182 13 T HA 0.028 4.379 4.350 0.001 0.000 0.244 13 T C 0.234 174.936 174.700 0.002 0.000 0.981 13 T CA 0.444 62.549 62.100 0.007 0.000 1.182 13 T CB 0.183 69.052 68.868 0.001 0.000 1.043 13 T HN 0.327 nan 8.240 nan 0.000 0.424 14 D N 0.215 120.613 120.400 -0.003 0.000 2.362 14 D HA 0.405 5.046 4.640 0.001 0.000 0.242 14 D C 1.408 177.705 176.300 -0.004 0.000 1.132 14 D CA 0.617 54.612 54.000 -0.008 0.000 0.907 14 D CB 1.224 42.014 40.800 -0.017 0.000 1.195 14 D HN 0.339 nan 8.370 nan 0.000 0.429 15 G N 2.768 111.566 108.800 -0.003 0.000 2.430 15 G HA2 -0.077 3.884 3.960 0.001 0.000 0.216 15 G HA3 -0.077 3.884 3.960 0.001 0.000 0.216 15 G C 0.981 175.876 174.900 -0.008 0.000 1.146 15 G CA 0.198 45.299 45.100 0.002 0.000 0.793 15 G HN 0.288 nan 8.290 nan 0.000 0.537 19 A N 0.566 123.297 122.820 -0.149 0.000 2.569 19 A HA 0.771 5.092 4.320 0.001 0.000 0.290 19 A C -1.713 175.831 177.584 -0.066 0.000 1.136 19 A CA -0.459 51.554 52.037 -0.040 0.000 0.710 19 A CB 1.491 20.524 19.000 0.055 0.000 1.303 19 A HN 0.093 nan 8.150 nan 0.000 0.413 20 I N 0.485 121.042 120.570 -0.021 0.000 2.406 20 I HA 0.657 4.827 4.170 0.001 0.000 0.290 20 I C 0.111 176.227 176.117 -0.001 0.000 0.999 20 I CA -0.099 61.189 61.300 -0.021 0.000 1.124 20 I CB 1.684 39.677 38.000 -0.011 0.000 1.289 20 I HN 0.873 nan 8.210 nan 0.000 0.441 21 A N 4.503 127.320 122.820 -0.005 0.000 2.365 21 A HA 0.839 5.160 4.320 0.001 0.000 0.318 21 A C -0.991 176.607 177.584 0.023 0.000 1.091 21 A CA -0.470 51.571 52.037 0.006 0.000 0.763 21 A CB 1.461 20.451 19.000 -0.018 0.000 1.248 21 A HN 0.546 nan 8.150 nan 0.000 0.442 22 S N 1.768 117.484 115.700 0.027 0.000 2.596 22 S HA 0.543 5.013 4.470 0.001 0.000 0.318 22 S C -0.079 174.500 174.600 -0.035 0.000 1.097 22 S CA -0.434 57.767 58.200 0.000 0.000 1.080 22 S CB 0.536 63.772 63.200 0.060 0.000 0.991 22 S HN 0.744 nan 8.310 nan 0.000 0.471 23 I N 0.522 121.058 120.570 -0.057 0.000 2.488 23 I HA 0.647 4.817 4.170 0.001 0.000 0.299 23 I C -0.342 175.734 176.117 -0.068 0.000 0.984 23 I CA -0.328 60.944 61.300 -0.046 0.000 1.250 23 I CB 1.472 39.455 38.000 -0.027 0.000 1.389 23 I HN 0.251 nan 8.210 nan 0.000 0.488 24 T N 6.966 121.489 114.554 -0.052 0.000 2.771 24 T HA 0.550 4.901 4.350 0.001 0.000 0.281 24 T C -0.179 174.500 174.700 -0.034 0.000 0.982 24 T CA -0.454 61.618 62.100 -0.046 0.000 0.978 24 T CB 1.053 69.893 68.868 -0.046 0.000 0.930 24 T HN 0.389 nan 8.240 nan 0.000 0.447 25 L N 3.397 124.638 121.223 0.029 0.000 2.295 25 L HA 0.399 4.740 4.340 0.001 0.000 0.285 25 L C 0.098 176.973 176.870 0.009 0.000 1.035 25 L CA -0.831 54.022 54.840 0.023 0.000 0.806 25 L CB 0.765 42.874 42.059 0.083 0.000 1.214 25 L HN 0.615 nan 8.230 nan 0.000 0.426 26 D N 1.801 122.150 120.400 -0.086 0.000 2.751 26 D HA -0.252 4.389 4.640 0.001 0.000 0.233 26 D C 0.567 176.882 176.300 0.026 0.000 1.149 26 D CA 1.283 55.245 54.000 -0.064 0.000 0.682 26 D CB -1.256 39.559 40.800 0.025 0.000 1.068 26 D HN 0.945 nan 8.370 nan 0.000 0.429 27 H N -3.036 116.058 119.070 0.040 0.000 3.631 27 H HA -0.255 4.302 4.556 0.001 0.000 0.202 27 H C 1.265 176.617 175.328 0.040 0.000 1.029 27 H CA 1.847 57.915 56.048 0.033 0.000 1.208 27 H CB -1.028 28.749 29.762 0.025 0.000 1.124 27 H HN 0.490 nan 8.280 nan 0.000 0.329 28 E N -1.326 118.963 120.200 0.150 0.000 2.505 28 E HA 0.225 4.576 4.350 0.001 0.000 0.212 28 E C -0.461 176.225 176.600 0.143 0.000 0.825 28 E CA -0.119 56.364 56.400 0.138 0.000 1.333 28 E CB 0.939 30.725 29.700 0.143 0.000 1.319 28 E HN 0.187 nan 8.360 nan 0.000 0.658 29 F N 2.035 121.978 119.950 -0.012 0.000 2.403 29 F HA 0.364 4.891 4.527 0.000 0.000 0.355 29 F C -0.752 175.007 175.800 -0.068 0.000 1.119 29 F CA -0.917 57.064 58.000 -0.031 0.000 1.007 29 F CB 0.948 39.932 39.000 -0.027 0.000 1.194 29 F HN -0.349 nan 8.300 nan 0.000 0.443 30 V N 6.269 125.909 119.914 -0.457 0.000 2.532 30 V HA 0.512 4.633 4.120 0.001 0.000 0.295 30 V C -0.607 175.169 176.094 -0.529 0.000 1.041 30 V CA -0.825 61.238 62.300 -0.395 0.000 0.926 30 V CB 1.664 33.250 31.823 -0.394 0.000 0.992 30 V HN 0.465 nan 8.190 nan 0.000 0.457 31 V N 4.539 124.235 119.914 -0.364 0.000 2.407 31 V HA 0.458 4.578 4.120 0.001 0.000 0.291 31 V C -0.225 175.702 176.094 -0.278 0.000 1.018 31 V CA -0.684 61.463 62.300 -0.254 0.000 0.842 31 V CB 1.098 32.904 31.823 -0.028 0.000 0.996 31 V HN 0.849 nan 8.190 nan 0.000 0.426 32 H N 2.388 121.438 119.070 -0.034 0.000 2.497 32 H HA 0.311 4.868 4.556 0.001 0.000 0.348 32 H C 0.287 175.607 175.328 -0.013 0.000 1.335 32 H CA -0.152 55.880 56.048 -0.026 0.000 1.395 32 H CB 0.822 30.563 29.762 -0.034 0.000 1.658 32 H HN 0.821 nan 8.280 nan 0.000 0.613 33 D N -0.430 120.052 120.400 0.136 0.000 2.751 33 D HA -0.187 4.454 4.640 0.001 0.000 0.233 33 D C -0.534 175.785 176.300 0.032 0.000 1.149 33 D CA 0.391 54.427 54.000 0.061 0.000 0.682 33 D CB -1.907 38.928 40.800 0.057 0.000 1.068 33 D HN 0.312 nan 8.370 nan 0.000 0.429 34 I N 0.755 121.337 120.570 0.020 0.000 2.441 34 I HA 0.219 4.390 4.170 0.001 0.000 0.287 34 I C 1.115 177.206 176.117 -0.043 0.000 1.049 34 I CA -0.323 60.972 61.300 -0.009 0.000 1.381 34 I CB 0.624 38.616 38.000 -0.013 0.000 1.409 34 I HN 0.061 nan 8.210 nan 0.000 0.523 35 R N 5.493 125.944 120.500 -0.081 0.000 2.750 35 R HA 0.662 5.003 4.340 0.001 0.000 0.281 35 R C -1.712 174.436 176.300 -0.253 0.000 0.972 35 R CA -0.784 55.233 56.100 -0.139 0.000 0.912 35 R CB 1.485 31.713 30.300 -0.119 0.000 1.187 35 R HN 0.295 nan 8.270 nan 0.000 0.464 36 V N 4.414 124.147 119.914 -0.302 0.000 2.408 36 V HA 0.322 4.443 4.120 0.001 0.000 0.267 36 V C 0.287 176.080 176.094 -0.502 0.000 1.047 36 V CA -0.263 61.763 62.300 -0.458 0.000 0.937 36 V CB 0.493 31.973 31.823 -0.571 0.000 0.999 36 V HN 0.589 nan 8.190 nan 0.000 0.472 37 I N 3.504 123.649 120.570 -0.707 0.000 2.646 37 I HA 0.435 4.606 4.170 0.001 0.000 0.299 37 I C -0.557 175.253 176.117 -0.511 0.000 1.036 37 I CA -0.644 60.291 61.300 -0.608 0.000 1.074 37 I CB 2.292 39.892 38.000 -0.667 0.000 1.258 37 I HN 0.487 nan 8.210 nan 0.000 0.430 38 D N 3.672 123.959 120.400 -0.189 0.000 2.412 38 D HA 0.509 5.149 4.640 0.001 0.000 0.224 38 D C 0.051 176.434 176.300 0.139 0.000 1.093 38 D CA -0.041 53.951 54.000 -0.013 0.000 0.850 38 D CB 1.062 41.851 40.800 -0.018 0.000 1.046 38 D HN 0.644 nan 8.370 nan 0.000 0.507 39 G N 2.949 111.932 108.800 0.304 0.000 2.828 39 G HA2 0.129 4.090 3.960 0.001 0.000 0.244 39 G HA3 0.129 4.090 3.960 0.001 0.000 0.244 39 G C 0.857 175.817 174.900 0.101 0.000 1.365 39 G CA -0.612 44.630 45.100 0.236 0.000 1.041 39 G HN 0.556 nan 8.290 nan 0.000 0.560 40 N N -0.065 118.655 118.700 0.034 0.000 2.122 40 N HA -0.221 4.519 4.740 0.001 0.000 0.190 40 N C 0.373 175.897 175.510 0.022 0.000 0.966 40 N CA 1.885 54.940 53.050 0.008 0.000 0.891 40 N CB -0.332 38.136 38.487 -0.031 0.000 1.065 40 N HN 0.524 nan 8.380 nan 0.000 0.704 41 N N 0.717 119.427 118.700 0.017 0.000 2.414 41 N HA 0.291 5.031 4.740 0.001 0.000 0.256 41 N C 0.670 176.227 175.510 0.078 0.000 1.029 41 N CA -0.247 52.825 53.050 0.037 0.000 0.948 41 N CB 1.466 39.968 38.487 0.024 0.000 1.102 41 N HN 0.378 nan 8.380 nan 0.000 0.496 42 G N 2.219 111.069 108.800 0.084 0.000 2.503 42 G HA2 -0.318 3.643 3.960 0.001 0.000 0.672 42 G HA3 -0.318 3.643 3.960 0.001 0.000 0.672 42 G C 0.093 175.081 174.900 0.147 0.000 1.398 42 G CA -0.005 45.157 45.100 0.104 0.000 0.914 42 G HN 0.463 nan 8.290 nan 0.000 0.509 43 L N 0.200 121.488 121.223 0.108 0.000 2.453 43 L HA 0.670 5.010 4.340 0.001 0.000 0.261 43 L C 0.368 177.338 176.870 0.167 0.000 1.179 43 L CA -0.335 54.525 54.840 0.033 0.000 0.813 43 L CB 0.659 42.654 42.059 -0.108 0.000 1.110 43 L HN 0.686 nan 8.230 nan 0.000 0.466 44 F N -0.674 119.225 119.950 -0.086 0.000 2.713 44 F HA 0.665 5.192 4.527 0.001 0.000 0.311 44 F C -1.325 174.422 175.800 -0.088 0.000 1.141 44 F CA -1.233 56.727 58.000 -0.067 0.000 0.939 44 F CB 0.962 39.937 39.000 -0.042 0.000 1.325 44 F HN -0.029 nan 8.300 nan 0.000 0.453 45 V N 2.450 122.336 119.914 -0.047 0.000 2.394 45 V HA 0.818 4.938 4.120 0.001 0.000 0.282 45 V C 0.354 176.447 176.094 -0.002 0.000 1.031 45 V CA -0.082 62.138 62.300 -0.134 0.000 0.881 45 V CB 0.545 32.335 31.823 -0.055 0.000 0.982 45 V HN 1.199 nan 8.190 nan 0.000 0.451 49 S N 1.311 117.069 115.700 0.097 0.000 2.457 49 S HA 0.481 4.952 4.470 0.001 0.000 0.289 49 S C -0.299 174.397 174.600 0.161 0.000 1.163 49 S CA -0.658 57.631 58.200 0.148 0.000 1.078 49 S CB 0.683 63.990 63.200 0.179 0.000 0.987 49 S HN 0.452 nan 8.310 nan 0.000 0.482 50 K N 3.445 123.927 120.400 0.137 0.000 2.156 50 K HA 0.358 4.679 4.320 0.001 0.000 0.271 50 K C -0.502 176.134 176.600 0.060 0.000 0.995 50 K CA -0.632 55.707 56.287 0.087 0.000 0.890 50 K CB 0.827 33.358 32.500 0.050 0.000 1.073 50 K HN 0.483 nan 8.250 nan 0.000 0.454 51 R N 2.615 123.103 120.500 -0.021 0.000 2.229 51 R HA 0.132 4.473 4.340 0.001 0.000 0.328 51 R C -0.165 176.040 176.300 -0.158 0.000 1.009 51 R CA -0.282 55.691 56.100 -0.211 0.000 0.864 51 R CB 1.062 31.165 30.300 -0.328 0.000 1.085 51 R HN 0.885 nan 8.270 nan 0.000 0.453 52 T N 1.231 115.683 114.554 -0.169 0.000 2.770 52 T HA 0.248 4.599 4.350 0.001 0.000 0.281 52 T C -1.705 172.926 174.700 -0.114 0.000 0.981 52 T CA -1.372 60.663 62.100 -0.109 0.000 0.955 52 T CB 0.743 69.557 68.868 -0.090 0.000 1.060 52 T HN 0.335 nan 8.240 nan 0.000 0.531 53 P HA 0.004 nan 4.420 nan 0.000 0.218 53 P C 1.124 178.381 177.300 -0.072 0.000 1.152 53 P CA 0.871 63.931 63.100 -0.067 0.000 0.826 53 P CB -0.190 31.482 31.700 -0.046 0.000 0.790 54 D N -0.678 119.680 120.400 -0.070 0.000 2.392 54 D HA -0.010 4.631 4.640 0.001 0.000 0.228 54 D C 1.447 177.691 176.300 -0.093 0.000 1.003 54 D CA 0.989 54.949 54.000 -0.067 0.000 0.917 54 D CB -0.978 39.792 40.800 -0.051 0.000 0.890 54 D HN 0.297 nan 8.370 nan 0.000 0.532 55 G N -0.410 108.303 108.800 -0.145 0.000 2.195 55 G HA2 -0.269 3.692 3.960 0.001 0.000 0.246 55 G HA3 -0.269 3.692 3.960 0.001 0.000 0.246 55 G C 0.147 174.851 174.900 -0.326 0.000 0.984 55 G CA 0.079 45.046 45.100 -0.222 0.000 0.633 55 G HN 0.403 nan 8.290 nan 0.000 0.525 56 E N -0.239 119.837 120.200 -0.208 0.000 2.418 56 E HA 0.399 4.750 4.350 0.001 0.000 0.261 56 E C -0.218 176.226 176.600 -0.259 0.000 1.070 56 E CA 0.130 56.443 56.400 -0.144 0.000 0.931 56 E CB 0.303 29.973 29.700 -0.050 0.000 0.954 56 E HN 0.252 nan 8.360 nan 0.000 0.439 57 F N 1.847 121.794 119.950 -0.005 0.000 2.415 57 F HA 0.330 4.858 4.527 0.002 0.000 0.348 57 F C 0.919 176.715 175.800 -0.007 0.000 1.119 57 F CA -0.564 57.436 58.000 -0.001 0.000 1.069 57 F CB 0.960 39.964 39.000 0.008 0.000 1.124 57 F HN -0.053 nan 8.300 nan 0.000 0.472 58 R N 1.265 121.854 120.500 0.148 0.000 2.854 58 R HA 0.327 4.667 4.340 0.001 0.000 0.271 58 R C -1.282 175.071 176.300 0.089 0.000 0.994 58 R CA -1.159 54.985 56.100 0.074 0.000 0.945 58 R CB 1.426 31.725 30.300 -0.002 0.000 1.194 58 R HN 0.505 nan 8.270 nan 0.000 0.476 59 D N 2.020 122.464 120.400 0.072 0.000 2.390 59 D HA 0.108 4.748 4.640 0.001 0.000 0.249 59 D C 1.586 177.941 176.300 0.092 0.000 1.144 59 D CA 0.002 54.064 54.000 0.103 0.000 0.880 59 D CB 1.073 41.965 40.800 0.153 0.000 1.182 59 D HN 0.405 nan 8.370 nan 0.000 0.451 60 I N 0.150 120.776 120.570 0.095 0.000 2.394 60 I HA -0.147 4.023 4.170 0.001 0.000 0.251 60 I C 1.173 177.354 176.117 0.108 0.000 1.136 60 I CA 0.987 62.340 61.300 0.089 0.000 1.425 60 I CB -0.161 37.890 38.000 0.085 0.000 1.079 60 I HN 0.120 nan 8.210 nan 0.000 0.425 61 T N 1.035 115.661 114.554 0.120 0.000 2.801 61 T HA 0.259 4.609 4.350 0.001 0.000 0.306 61 T C -0.925 173.867 174.700 0.153 0.000 1.020 61 T CA -0.106 62.067 62.100 0.123 0.000 0.948 61 T CB 0.045 68.976 68.868 0.105 0.000 0.962 61 T HN 0.160 nan 8.240 nan 0.000 0.465 62 H N 4.575 123.663 119.070 0.030 0.000 2.800 62 H HA 0.491 5.048 4.556 0.001 0.000 0.322 62 H C -2.472 172.862 175.328 0.010 0.000 0.979 62 H CA -1.853 54.209 56.048 0.022 0.000 1.277 62 H CB 0.957 30.732 29.762 0.022 0.000 1.484 62 H HN 0.323 nan 8.280 nan 0.000 0.512 63 P HA 0.058 nan 4.420 nan 0.000 0.276 63 P C 1.023 177.996 177.300 -0.545 0.000 1.264 63 P CA -0.454 62.428 63.100 -0.363 0.000 0.769 63 P CB 0.566 32.125 31.700 -0.235 0.000 0.840 64 I N 1.388 121.803 120.570 -0.258 0.000 2.226 64 I HA -0.101 4.069 4.170 0.001 0.000 0.245 64 I C 0.228 176.292 176.117 -0.089 0.000 1.100 64 I CA 1.198 62.427 61.300 -0.119 0.000 1.374 64 I CB -0.477 37.529 38.000 0.008 0.000 1.057 64 I HN 0.135 nan 8.210 nan 0.000 0.413 65 N N 0.846 119.493 118.700 -0.087 0.000 2.508 65 N HA 0.128 4.868 4.740 0.001 0.000 0.285 65 N C 1.145 176.619 175.510 -0.060 0.000 1.144 65 N CA 0.621 53.640 53.050 -0.051 0.000 0.978 65 N CB 1.618 40.083 38.487 -0.036 0.000 1.180 65 N HN 0.414 nan 8.380 nan 0.000 0.484 66 S N 0.098 115.779 115.700 -0.032 0.000 2.395 66 S HA -0.136 4.335 4.470 0.001 0.000 0.225 66 S C 1.948 176.535 174.600 -0.022 0.000 1.027 66 S CA 1.293 59.478 58.200 -0.025 0.000 0.965 66 S CB -0.346 62.850 63.200 -0.007 0.000 0.812 66 S HN 0.621 nan 8.310 nan 0.000 0.482 67 S N 1.883 117.572 115.700 -0.019 0.000 2.370 67 S HA -0.164 4.307 4.470 0.001 0.000 0.226 67 S C 1.924 176.512 174.600 -0.020 0.000 1.033 67 S CA 1.790 59.982 58.200 -0.014 0.000 1.011 67 S CB -1.847 61.345 63.200 -0.012 0.000 0.852 67 S HN 0.607 nan 8.310 nan 0.000 0.457 68 T N 2.167 116.701 114.554 -0.033 0.000 2.759 68 T HA -0.065 4.286 4.350 0.001 0.000 0.269 68 T C 1.977 176.654 174.700 -0.040 0.000 1.042 68 T CA 1.531 63.607 62.100 -0.041 0.000 1.140 68 T CB -0.289 68.543 68.868 -0.060 0.000 0.864 68 T HN 0.465 nan 8.240 nan 0.000 0.455 69 R N 0.424 120.897 120.500 -0.044 0.000 2.066 69 R HA -0.004 4.337 4.340 0.001 0.000 0.232 69 R C 2.975 179.271 176.300 -0.007 0.000 1.131 69 R CA 1.267 57.349 56.100 -0.031 0.000 0.955 69 R CB -0.852 29.431 30.300 -0.029 0.000 0.851 69 R HN 0.456 nan 8.270 nan 0.000 0.432 70 G N 1.664 110.462 108.800 -0.003 0.000 2.491 70 G HA2 -0.309 3.652 3.960 0.001 0.000 0.218 70 G HA3 -0.309 3.652 3.960 0.001 0.000 0.218 70 G C 1.265 176.170 174.900 0.008 0.000 1.180 70 G CA 0.827 45.932 45.100 0.008 0.000 0.774 70 G HN 0.239 nan 8.290 nan 0.000 0.562 71 K N -0.142 120.258 120.400 -0.000 0.000 2.020 71 K HA -0.072 4.249 4.320 0.001 0.000 0.212 71 K C 2.538 179.137 176.600 -0.001 0.000 1.050 71 K CA 1.372 57.658 56.287 -0.001 0.000 0.929 71 K CB -0.342 32.153 32.500 -0.009 0.000 0.714 71 K HN 0.366 nan 8.250 nan 0.000 0.443 72 I N 0.876 121.443 120.570 -0.006 0.000 2.179 72 I HA -0.327 3.844 4.170 0.001 0.000 0.242 72 I C 2.842 178.959 176.117 0.000 0.000 1.088 72 I CA 1.325 62.621 61.300 -0.006 0.000 1.357 72 I CB -0.269 37.725 38.000 -0.010 0.000 1.051 72 I HN 0.316 nan 8.210 nan 0.000 0.409 73 Q N 0.869 120.674 119.800 0.008 0.000 2.084 73 Q HA -0.241 4.100 4.340 0.001 0.000 0.202 73 Q C 1.733 177.742 176.000 0.015 0.000 0.978 73 Q CA 1.907 57.718 55.803 0.014 0.000 0.844 73 Q CB 0.091 28.849 28.738 0.035 0.000 0.898 73 Q HN 0.428 nan 8.270 nan 0.000 0.426 74 D N 0.231 120.645 120.400 0.024 0.000 2.117 74 D HA -0.145 4.496 4.640 0.001 0.000 0.197 74 D C 1.759 178.079 176.300 0.032 0.000 0.987 74 D CA 1.385 55.406 54.000 0.036 0.000 0.829 74 D CB -0.366 40.455 40.800 0.034 0.000 0.961 74 D HN 0.420 nan 8.370 nan 0.000 0.460 75 A N 0.667 123.498 122.820 0.018 0.000 1.940 75 A HA -0.150 4.170 4.320 0.001 0.000 0.219 75 A C 2.516 180.109 177.584 0.016 0.000 1.176 75 A CA 1.370 53.415 52.037 0.015 0.000 0.631 75 A CB -0.612 18.390 19.000 0.002 0.000 0.814 75 A HN 0.166 nan 8.150 nan 0.000 0.446 76 V N -0.713 119.205 119.914 0.006 0.000 2.302 76 V HA -0.134 3.987 4.120 0.001 0.000 0.243 76 V C 2.369 178.466 176.094 0.006 0.000 1.036 76 V CA 1.461 63.759 62.300 -0.004 0.000 1.020 76 V CB -0.710 31.093 31.823 -0.033 0.000 0.657 76 V HN 0.443 nan 8.190 nan 0.000 0.453 77 L N 1.001 122.218 121.223 -0.010 0.000 2.191 77 L HA -0.103 4.238 4.340 0.001 0.000 0.212 77 L C 2.171 179.080 176.870 0.065 0.000 1.103 77 L CA 1.596 56.417 54.840 -0.032 0.000 0.769 77 L CB -1.358 40.685 42.059 -0.026 0.000 0.908 77 L HN 0.386 nan 8.230 nan 0.000 0.438 78 N N -0.705 118.057 118.700 0.104 0.000 2.216 78 N HA -0.173 4.567 4.740 0.001 0.000 0.183 78 N C 1.850 177.425 175.510 0.108 0.000 1.017 78 N CA 0.798 53.928 53.050 0.134 0.000 0.861 78 N CB -0.021 38.518 38.487 0.087 0.000 0.986 78 N HN 0.316 nan 8.380 nan 0.000 0.428 79 E N 0.228 120.474 120.200 0.077 0.000 2.107 79 E HA -0.124 4.227 4.350 0.001 0.000 0.191 79 E C 1.827 178.466 176.600 0.066 0.000 0.982 79 E CA 0.703 57.139 56.400 0.060 0.000 0.809 79 E CB -0.317 29.410 29.700 0.045 0.000 0.756 79 E HN 0.469 nan 8.360 nan 0.000 0.459 80 Y N -0.330 119.936 120.300 -0.056 0.000 2.242 80 Y HA -0.149 4.401 4.550 0.001 0.000 0.291 80 Y C 1.986 177.862 175.900 -0.040 0.000 1.137 80 Y CA 2.215 60.261 58.100 -0.090 0.000 1.181 80 Y CB -0.257 38.093 38.460 -0.183 0.000 0.989 80 Y HN 0.219 nan 8.280 nan 0.000 0.527 81 H N -0.882 118.212 119.070 0.040 0.000 2.395 81 H HA -0.058 4.498 4.556 0.001 0.000 0.299 81 H C 2.416 177.690 175.328 -0.089 0.000 1.070 81 H CA 0.977 57.002 56.048 -0.037 0.000 1.356 81 H CB 0.068 29.869 29.762 0.066 0.000 1.401 81 H HN 0.210 nan 8.280 nan 0.000 0.524 82 R N 0.457 121.000 120.500 0.073 0.000 2.066 82 R HA -0.134 4.207 4.340 0.001 0.000 0.232 82 R C 1.794 178.076 176.300 -0.029 0.000 1.131 82 R CA 1.036 57.149 56.100 0.022 0.000 0.955 82 R CB -0.121 30.195 30.300 0.027 0.000 0.851 82 R HN 0.156 nan 8.270 nan 0.000 0.432 83 L N 0.214 121.398 121.223 -0.066 0.000 2.013 83 L HA -0.139 4.202 4.340 0.001 0.000 0.212 83 L C 2.480 179.283 176.870 -0.111 0.000 1.073 83 L CA 2.354 57.141 54.840 -0.088 0.000 0.753 83 L CB -1.248 40.746 42.059 -0.109 0.000 0.890 83 L HN 0.414 nan 8.230 nan 0.000 0.432 84 G N -1.459 107.228 108.800 -0.189 0.000 2.421 84 G HA2 -0.253 3.707 3.960 0.001 0.000 0.216 84 G HA3 -0.253 3.707 3.960 0.001 0.000 0.216 84 G C 1.269 176.127 174.900 -0.071 0.000 1.171 84 G CA 0.845 45.845 45.100 -0.166 0.000 0.775 84 G HN 0.345 nan 8.290 nan 0.000 0.543 85 D N -0.224 120.148 120.400 -0.046 0.000 2.224 85 D HA 0.005 4.646 4.640 0.001 0.000 0.205 85 D C 2.646 178.941 176.300 -0.009 0.000 0.965 85 D CA 0.880 54.870 54.000 -0.017 0.000 0.852 85 D CB -0.205 40.586 40.800 -0.014 0.000 0.947 85 D HN 0.193 nan 8.370 nan 0.000 0.494 86 T N 0.225 114.770 114.554 -0.015 0.000 2.770 86 T HA -0.126 4.225 4.350 0.001 0.000 0.263 86 T C 1.762 176.463 174.700 0.001 0.000 1.039 86 T CA 1.149 63.245 62.100 -0.007 0.000 1.142 86 T CB -0.053 68.809 68.868 -0.009 0.000 0.868 86 T HN 0.127 nan 8.240 nan 0.000 0.435 87 E N 1.282 121.477 120.200 -0.009 0.000 2.065 87 E HA -0.207 4.143 4.350 0.001 0.000 0.201 87 E C 2.180 178.803 176.600 0.038 0.000 1.016 87 E CA 1.670 58.072 56.400 0.003 0.000 0.818 87 E CB -0.376 29.311 29.700 -0.022 0.000 0.749 87 E HN 0.461 nan 8.360 nan 0.000 0.453 88 A N 0.764 123.608 122.820 0.040 0.000 1.930 88 A HA -0.107 4.213 4.320 0.001 0.000 0.217 88 A C 2.217 179.861 177.584 0.100 0.000 1.175 88 A CA 1.175 53.266 52.037 0.090 0.000 0.627 88 A CB -0.650 18.391 19.000 0.069 0.000 0.815 88 A HN 0.440 nan 8.150 nan 0.000 0.443 89 L N -0.311 120.939 121.223 0.046 0.000 2.131 89 L HA -0.187 4.154 4.340 0.001 0.000 0.210 89 L C 2.150 179.029 176.870 0.015 0.000 1.092 89 L CA 2.427 57.278 54.840 0.018 0.000 0.759 89 L CB -0.818 41.244 42.059 0.004 0.000 0.903 89 L HN 0.412 nan 8.230 nan 0.000 0.435 90 E N -0.092 120.132 120.200 0.040 0.000 2.033 90 E HA -0.319 4.032 4.350 0.001 0.000 0.199 90 E C 1.924 178.568 176.600 0.075 0.000 1.011 90 E CA 2.255 58.684 56.400 0.049 0.000 0.815 90 E CB -0.612 29.123 29.700 0.059 0.000 0.755 90 E HN 0.547 nan 8.360 nan 0.000 0.451 91 F N 1.441 121.385 119.950 -0.011 0.000 2.126 91 F HA -0.207 4.321 4.527 0.001 0.000 0.299 91 F C 1.881 177.677 175.800 -0.008 0.000 1.096 91 F CA 1.554 59.548 58.000 -0.009 0.000 1.255 91 F CB 0.010 39.005 39.000 -0.009 0.000 0.997 91 F HN 0.014 nan 8.300 nan 0.000 0.479 92 E N 0.156 120.146 120.200 -0.350 0.000 2.331 92 E HA -0.136 4.215 4.350 0.001 0.000 0.199 92 E C 0.194 176.620 176.600 -0.289 0.000 1.008 92 E CA 1.054 57.202 56.400 -0.420 0.000 0.843 92 E CB -0.006 29.580 29.700 -0.190 0.000 0.761 92 E HN 0.642 nan 8.360 nan 0.000 0.507 93 E N 0.000 120.093 120.200 -0.179 0.000 2.725 93 E HA 0.000 4.351 4.350 0.001 0.000 0.291 93 E CA 0.000 56.334 56.400 -0.110 0.000 0.976 93 E CB 0.000 29.659 29.700 -0.068 0.000 0.812 93 E HN 0.000 nan 8.360 nan 0.000 0.440