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 2cc7_1_A DATA FIRST_RESID 2 DATA SEQUENCE VFKKVLLTGT SEESFTAAAD DAIDRAEDTL DNVVWAEVVD QGVEIGAVEE DATA SEQUENCE RTYQTEVQVA FELD 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.774 176.094 -0.534 0.000 1.182 2 V CA 0.000 62.079 62.300 -0.368 0.000 1.235 2 V CB 0.000 31.710 31.823 -0.188 0.000 1.184 3 F N 2.483 122.370 119.950 -0.106 0.000 2.470 3 F HA 0.779 5.305 4.527 -0.000 0.000 0.329 3 F C 0.232 175.815 175.800 -0.362 0.000 1.072 3 F CA -0.514 57.340 58.000 -0.243 0.000 0.989 3 F CB 1.772 40.661 39.000 -0.185 0.000 1.193 3 F HN 0.411 nan 8.300 nan 0.000 0.481 4 K N 1.729 121.824 120.400 -0.508 0.000 2.385 4 K HA 0.581 4.900 4.320 -0.002 0.000 0.248 4 K C -1.519 174.666 176.600 -0.692 0.000 0.955 4 K CA -0.860 55.057 56.287 -0.618 0.000 0.816 4 K CB 1.801 33.799 32.500 -0.838 0.000 1.250 4 K HN 0.637 nan 8.250 nan 0.000 0.434 5 K N 1.758 121.983 120.400 -0.292 0.000 2.316 5 K HA 0.388 4.707 4.320 -0.002 0.000 0.251 5 K C -1.121 175.525 176.600 0.076 0.000 0.934 5 K CA -0.998 55.226 56.287 -0.104 0.000 0.802 5 K CB 2.150 34.601 32.500 -0.081 0.000 1.171 5 K HN 0.434 nan 8.250 nan 0.000 0.426 6 V N 0.312 120.336 119.914 0.183 0.000 2.628 6 V HA 0.555 4.674 4.120 -0.002 0.000 0.306 6 V C -0.905 175.228 176.094 0.065 0.000 1.045 6 V CA -1.126 61.257 62.300 0.138 0.000 0.905 6 V CB 1.500 33.416 31.823 0.155 0.000 0.997 6 V HN 0.597 nan 8.190 nan 0.000 0.436 7 L N 5.458 126.709 121.223 0.046 0.000 2.272 7 L HA 0.648 4.987 4.340 -0.002 0.000 0.284 7 L C -0.737 176.149 176.870 0.027 0.000 1.045 7 L CA 0.063 54.922 54.840 0.032 0.000 0.842 7 L CB 0.137 42.212 42.059 0.028 0.000 1.224 7 L HN 0.729 nan 8.230 nan 0.000 0.430 8 L N 3.966 125.204 121.223 0.025 0.000 2.362 8 L HA 0.581 4.920 4.340 -0.002 0.000 0.271 8 L C -0.124 176.762 176.870 0.027 0.000 1.002 8 L CA -0.606 54.246 54.840 0.021 0.000 0.818 8 L CB 2.203 44.270 42.059 0.014 0.000 1.298 8 L HN 0.397 nan 8.230 nan 0.000 0.420 9 T N 1.564 116.135 114.554 0.027 0.000 2.770 9 T HA 0.449 4.798 4.350 -0.002 0.000 0.297 9 T C 0.346 175.070 174.700 0.040 0.000 0.997 9 T CA -0.494 61.629 62.100 0.037 0.000 0.949 9 T CB 1.349 70.239 68.868 0.036 0.000 0.941 9 T HN 0.732 nan 8.240 nan 0.000 0.457 10 G N 2.091 110.923 108.800 0.052 0.000 2.504 10 G HA2 0.627 4.586 3.960 -0.002 0.000 0.288 10 G HA3 0.627 4.586 3.960 -0.002 0.000 0.288 10 G C -0.126 174.816 174.900 0.070 0.000 1.182 10 G CA -0.570 44.562 45.100 0.053 0.000 0.894 10 G HN 0.741 nan 8.290 nan 0.000 0.521 11 T N -2.640 111.949 114.554 0.059 0.000 2.906 11 T HA 0.730 5.079 4.350 -0.002 0.000 0.295 11 T C -0.578 174.161 174.700 0.066 0.000 1.061 11 T CA -0.742 61.395 62.100 0.063 0.000 1.000 11 T CB 2.020 70.907 68.868 0.032 0.000 1.103 11 T HN 1.099 nan 8.240 nan 0.000 0.486 12 S N -0.031 115.719 115.700 0.084 0.000 2.535 12 S HA 0.345 4.814 4.470 -0.002 0.000 0.272 12 S C -0.177 174.500 174.600 0.129 0.000 1.149 12 S CA -0.662 57.595 58.200 0.094 0.000 0.888 12 S CB 1.804 65.066 63.200 0.104 0.000 1.110 12 S HN 0.813 nan 8.310 nan 0.000 0.463 13 E N 1.467 121.724 120.200 0.094 0.000 2.489 13 E HA 0.064 4.413 4.350 -0.002 0.000 0.193 13 E C 0.634 177.377 176.600 0.240 0.000 1.057 13 E CA 0.201 56.666 56.400 0.108 0.000 0.866 13 E CB 0.311 30.030 29.700 0.033 0.000 0.916 13 E HN 0.491 nan 8.360 nan 0.000 0.500 14 E N 0.031 120.340 120.200 0.183 0.000 2.192 14 E HA 0.073 4.422 4.350 -0.002 0.000 0.196 14 E C 0.887 177.333 176.600 -0.256 0.000 0.922 14 E CA 0.632 57.046 56.400 0.024 0.000 0.924 14 E CB 0.531 30.224 29.700 -0.011 0.000 0.911 14 E HN 0.119 nan 8.360 nan 0.000 0.478 15 S N -1.387 114.155 115.700 -0.264 0.000 2.587 15 S HA 0.372 4.841 4.470 -0.002 0.000 0.269 15 S C 0.259 174.682 174.600 -0.295 0.000 1.154 15 S CA -0.727 57.164 58.200 -0.515 0.000 0.824 15 S CB -0.086 62.956 63.200 -0.263 0.000 1.118 15 S HN 0.003 nan 8.310 nan 0.000 0.462 16 F N 0.951 120.814 119.950 -0.144 0.000 2.171 16 F HA -0.070 4.461 4.527 0.007 0.000 0.300 16 F C 2.870 178.668 175.800 -0.003 0.000 1.090 16 F CA 1.548 59.540 58.000 -0.013 0.000 1.293 16 F CB -0.449 38.542 39.000 -0.015 0.000 1.013 16 F HN 0.642 nan 8.300 nan 0.000 0.486 17 T N -0.208 114.431 114.554 0.141 0.000 2.777 17 T HA -0.159 4.190 4.350 -0.002 0.000 0.266 17 T C 2.224 176.964 174.700 0.066 0.000 1.040 17 T CA 1.231 63.384 62.100 0.088 0.000 1.141 17 T CB -0.482 68.413 68.868 0.046 0.000 0.868 17 T HN 0.318 nan 8.240 nan 0.000 0.444 18 A N 1.184 124.029 122.820 0.040 0.000 1.969 18 A HA 0.273 4.592 4.320 -0.002 0.000 0.218 18 A C 2.571 180.192 177.584 0.062 0.000 1.169 18 A CA 1.572 53.632 52.037 0.037 0.000 0.635 18 A CB -0.859 18.151 19.000 0.016 0.000 0.810 18 A HN 0.490 nan 8.150 nan 0.000 0.445 19 A N -0.034 122.844 122.820 0.096 0.000 1.930 19 A HA 0.211 4.530 4.320 -0.002 0.000 0.217 19 A C 2.471 180.115 177.584 0.100 0.000 1.175 19 A CA 1.819 53.926 52.037 0.118 0.000 0.627 19 A CB -0.907 18.208 19.000 0.193 0.000 0.815 19 A HN 0.966 nan 8.150 nan 0.000 0.443 20 A N 0.109 122.992 122.820 0.105 0.000 1.902 20 A HA -0.196 4.123 4.320 -0.002 0.000 0.217 20 A C 1.792 179.410 177.584 0.057 0.000 1.181 20 A CA 1.878 53.962 52.037 0.079 0.000 0.623 20 A CB -0.603 18.444 19.000 0.078 0.000 0.818 20 A HN 0.445 nan 8.150 nan 0.000 0.443 21 D N -0.286 120.145 120.400 0.052 0.000 2.123 21 D HA -0.162 4.477 4.640 -0.002 0.000 0.196 21 D C 1.593 177.911 176.300 0.031 0.000 0.992 21 D CA 1.677 55.699 54.000 0.037 0.000 0.833 21 D CB -0.451 40.368 40.800 0.032 0.000 0.954 21 D HN 0.563 nan 8.370 nan 0.000 0.455 22 D N 0.238 120.660 120.400 0.036 0.000 2.104 22 D HA -0.139 4.500 4.640 -0.002 0.000 0.194 22 D C 1.929 178.242 176.300 0.021 0.000 0.994 22 D CA 1.809 55.826 54.000 0.028 0.000 0.830 22 D CB -0.050 40.772 40.800 0.036 0.000 0.959 22 D HN 0.111 nan 8.370 nan 0.000 0.452 23 A N -0.038 122.798 122.820 0.028 0.000 1.873 23 A HA -0.092 4.227 4.320 -0.002 0.000 0.215 23 A C 2.439 180.028 177.584 0.007 0.000 1.186 23 A CA 1.296 53.344 52.037 0.019 0.000 0.616 23 A CB -0.793 18.225 19.000 0.029 0.000 0.823 23 A HN 0.379 nan 8.150 nan 0.000 0.442 24 I N -0.105 120.474 120.570 0.014 0.000 2.226 24 I HA -0.230 3.939 4.170 -0.002 0.000 0.245 24 I C 1.842 177.956 176.117 -0.005 0.000 1.100 24 I CA 1.383 62.687 61.300 0.007 0.000 1.374 24 I CB -0.468 37.544 38.000 0.020 0.000 1.057 24 I HN 0.218 nan 8.210 nan 0.000 0.413 25 D N 0.567 120.967 120.400 0.000 0.000 2.123 25 D HA -0.214 4.425 4.640 -0.002 0.000 0.196 25 D C 2.212 178.501 176.300 -0.018 0.000 0.992 25 D CA 1.132 55.128 54.000 -0.006 0.000 0.833 25 D CB -0.233 40.567 40.800 0.001 0.000 0.954 25 D HN 0.093 nan 8.370 nan 0.000 0.455 26 R N 1.109 121.598 120.500 -0.019 0.000 2.081 26 R HA -0.014 4.324 4.340 -0.002 0.000 0.235 26 R C 1.966 178.233 176.300 -0.055 0.000 1.131 26 R CA 1.762 57.844 56.100 -0.030 0.000 0.960 26 R CB -0.872 29.414 30.300 -0.022 0.000 0.856 26 R HN 0.087 nan 8.270 nan 0.000 0.436 27 A N 0.714 123.497 122.820 -0.062 0.000 1.883 27 A HA -0.189 4.130 4.320 -0.002 0.000 0.217 27 A C 2.016 179.527 177.584 -0.122 0.000 1.186 27 A CA 1.848 53.819 52.037 -0.110 0.000 0.624 27 A CB -0.604 18.340 19.000 -0.092 0.000 0.822 27 A HN 0.555 nan 8.150 nan 0.000 0.444 28 E N -0.372 119.784 120.200 -0.074 0.000 2.204 28 E HA -0.170 4.179 4.350 -0.002 0.000 0.195 28 E C 1.191 177.755 176.600 -0.060 0.000 0.990 28 E CA 0.900 57.264 56.400 -0.060 0.000 0.821 28 E CB -0.173 29.510 29.700 -0.028 0.000 0.750 28 E HN 0.532 nan 8.360 nan 0.000 0.477 29 D N -0.197 120.169 120.400 -0.057 0.000 2.178 29 D HA -0.102 4.537 4.640 -0.002 0.000 0.202 29 D C 1.898 178.159 176.300 -0.065 0.000 0.974 29 D CA 1.704 55.674 54.000 -0.050 0.000 0.841 29 D CB 0.008 40.783 40.800 -0.041 0.000 0.953 29 D HN 0.296 nan 8.370 nan 0.000 0.478 30 T N -3.144 111.353 114.554 -0.096 0.000 3.043 30 T HA 0.343 4.692 4.350 -0.002 0.000 0.272 30 T C 0.606 175.207 174.700 -0.165 0.000 0.990 30 T CA -0.316 61.716 62.100 -0.112 0.000 0.897 30 T CB 0.428 69.230 68.868 -0.111 0.000 1.111 30 T HN -0.095 nan 8.240 nan 0.000 0.529 31 L N 1.304 122.406 121.223 -0.202 0.000 2.401 31 L HA 0.648 4.987 4.340 -0.002 0.000 0.266 31 L C -1.306 175.466 176.870 -0.163 0.000 0.991 31 L CA -1.091 53.574 54.840 -0.292 0.000 0.818 31 L CB 2.292 43.980 42.059 -0.618 0.000 1.321 31 L HN -0.005 nan 8.230 nan 0.000 0.413 32 D N 1.506 121.847 120.400 -0.099 0.000 2.294 32 D HA 0.303 4.942 4.640 -0.002 0.000 0.250 32 D C -0.248 176.081 176.300 0.049 0.000 1.058 32 D CA -0.143 53.847 54.000 -0.017 0.000 0.950 32 D CB 0.554 41.359 40.800 0.008 0.000 1.158 32 D HN 0.468 nan 8.370 nan 0.000 0.453 33 N N -0.028 118.712 118.700 0.066 0.000 2.756 33 N HA -0.153 4.586 4.740 -0.002 0.000 0.248 33 N C -0.994 174.608 175.510 0.154 0.000 1.062 33 N CA 0.139 53.257 53.050 0.113 0.000 0.696 33 N CB -1.459 37.106 38.487 0.129 0.000 0.946 33 N HN 0.116 nan 8.380 nan 0.000 0.548 34 V N 1.021 120.994 119.914 0.098 0.000 2.521 34 V HA 0.088 4.207 4.120 -0.002 0.000 0.286 34 V C 1.767 177.911 176.094 0.083 0.000 1.034 34 V CA 0.346 62.698 62.300 0.087 0.000 1.045 34 V CB 1.466 33.301 31.823 0.021 0.000 0.974 34 V HN 0.316 nan 8.190 nan 0.000 0.480 35 V N 1.602 121.547 119.914 0.052 0.000 3.473 35 V HA 0.477 4.596 4.120 -0.002 0.000 0.253 35 V C 0.042 176.294 176.094 0.265 0.000 1.340 35 V CA 0.135 62.527 62.300 0.152 0.000 1.103 35 V CB -0.048 31.926 31.823 0.251 0.000 0.881 35 V HN 0.895 nan 8.190 nan 0.000 0.451 36 W N -1.016 120.284 121.300 -0.000 0.000 2.982 36 W HA 0.855 5.511 4.660 -0.007 0.000 0.344 36 W C -1.314 175.203 176.519 -0.003 0.000 1.215 36 W CA -0.892 56.440 57.345 -0.023 0.000 1.182 36 W CB 0.685 30.101 29.460 -0.074 0.000 1.437 36 W HN 0.147 nan 8.180 nan 0.000 0.570 37 A N 1.149 124.129 122.820 0.266 0.000 2.486 37 A HA 0.758 5.077 4.320 -0.002 0.000 0.300 37 A C -1.474 176.261 177.584 0.252 0.000 1.048 37 A CA -0.918 51.207 52.037 0.146 0.000 0.696 37 A CB 1.803 20.849 19.000 0.078 0.000 1.278 37 A HN 0.619 nan 8.150 nan 0.000 0.405 38 E N 1.123 121.441 120.200 0.196 0.000 2.176 38 E HA 0.457 4.806 4.350 -0.002 0.000 0.267 38 E C -0.990 175.660 176.600 0.083 0.000 0.893 38 E CA -0.854 55.639 56.400 0.155 0.000 0.761 38 E CB 2.304 32.111 29.700 0.178 0.000 1.133 38 E HN 0.387 nan 8.360 nan 0.000 0.409 39 V N 3.575 123.522 119.914 0.054 0.000 2.521 39 V HA -0.021 4.098 4.120 -0.002 0.000 0.286 39 V C 1.139 177.242 176.094 0.014 0.000 1.034 39 V CA 0.176 62.492 62.300 0.026 0.000 1.045 39 V CB 0.927 32.752 31.823 0.003 0.000 0.974 39 V HN 0.703 nan 8.190 nan 0.000 0.480 40 V N -0.182 119.738 119.914 0.011 0.000 3.635 40 V HA 0.517 4.636 4.120 -0.002 0.000 0.266 40 V C 0.230 176.317 176.094 -0.011 0.000 1.316 40 V CA 0.390 62.693 62.300 0.005 0.000 1.060 40 V CB 0.588 32.420 31.823 0.016 0.000 0.820 40 V HN 0.753 nan 8.190 nan 0.000 0.447 41 D N -0.820 119.568 120.400 -0.019 0.000 2.648 41 D HA 0.546 5.185 4.640 -0.002 0.000 0.244 41 D C -1.389 174.877 176.300 -0.057 0.000 1.244 41 D CA -0.260 53.719 54.000 -0.036 0.000 0.772 41 D CB 2.302 43.095 40.800 -0.011 0.000 1.379 41 D HN 0.382 nan 8.370 nan 0.000 0.428 42 Q N -0.173 119.565 119.800 -0.103 0.000 2.379 42 Q HA 0.798 5.137 4.340 -0.002 0.000 0.278 42 Q C -0.603 175.379 176.000 -0.030 0.000 1.068 42 Q CA -1.110 54.607 55.803 -0.143 0.000 0.816 42 Q CB 3.072 31.462 28.738 -0.580 0.000 1.387 42 Q HN 0.515 nan 8.270 nan 0.000 0.413 43 G N -0.242 108.659 108.800 0.169 0.000 2.606 43 G HA2 0.625 4.584 3.960 -0.002 0.000 0.300 43 G HA3 0.625 4.584 3.960 -0.002 0.000 0.300 43 G C -1.777 173.311 174.900 0.314 0.000 1.360 43 G CA -0.478 44.744 45.100 0.204 0.000 0.783 43 G HN 0.339 nan 8.290 nan 0.000 0.484 44 V N 0.383 120.398 119.914 0.168 0.000 2.569 44 V HA 0.520 4.639 4.120 -0.002 0.000 0.301 44 V C -0.660 175.418 176.094 -0.026 0.000 1.044 44 V CA -0.724 61.599 62.300 0.037 0.000 0.874 44 V CB 1.513 33.350 31.823 0.022 0.000 1.002 44 V HN 0.898 nan 8.190 nan 0.000 0.424 45 E N 3.608 123.762 120.200 -0.077 0.000 2.259 45 E HA 0.575 4.924 4.350 -0.002 0.000 0.281 45 E C -0.231 176.311 176.600 -0.097 0.000 1.027 45 E CA 0.111 56.473 56.400 -0.064 0.000 0.838 45 E CB 1.295 30.964 29.700 -0.052 0.000 1.066 45 E HN 0.575 nan 8.360 nan 0.000 0.401 46 I N 2.397 122.928 120.570 -0.064 0.000 3.623 46 I HA 0.279 4.448 4.170 -0.002 0.000 0.253 46 I C 1.436 177.526 176.117 -0.045 0.000 1.144 46 I CA 0.006 61.268 61.300 -0.064 0.000 1.461 46 I CB 0.215 38.188 38.000 -0.045 0.000 1.575 46 I HN 0.629 nan 8.210 nan 0.000 0.445 47 G N 0.700 109.482 108.800 -0.030 0.000 3.709 47 G HA2 0.508 4.467 3.960 -0.002 0.000 0.272 47 G HA3 0.508 4.467 3.960 -0.002 0.000 0.272 47 G C 0.364 175.252 174.900 -0.020 0.000 1.259 47 G CA 0.669 45.756 45.100 -0.022 0.000 1.512 47 G HN 0.451 nan 8.290 nan 0.000 0.625 48 A N -0.739 122.066 122.820 -0.025 0.000 2.500 48 A HA 0.433 4.752 4.320 -0.002 0.000 0.210 48 A C 0.208 177.776 177.584 -0.026 0.000 1.342 48 A CA 0.540 52.564 52.037 -0.021 0.000 1.079 48 A CB -0.186 18.805 19.000 -0.016 0.000 1.112 48 A HN 1.011 nan 8.150 nan 0.000 0.470 49 V N -2.833 117.060 119.914 -0.035 0.000 3.103 49 V HA 0.660 4.779 4.120 -0.002 0.000 0.318 49 V C 0.887 176.957 176.094 -0.039 0.000 1.114 49 V CA -0.243 62.033 62.300 -0.040 0.000 1.020 49 V CB 1.548 33.337 31.823 -0.057 0.000 1.085 49 V HN 0.238 nan 8.190 nan 0.000 0.446 50 E N 0.015 120.193 120.200 -0.036 0.000 2.021 50 E HA 0.084 4.433 4.350 -0.002 0.000 0.189 50 E C 0.649 177.226 176.600 -0.039 0.000 0.980 50 E CA 0.956 57.338 56.400 -0.031 0.000 0.803 50 E CB 0.224 29.910 29.700 -0.023 0.000 0.766 50 E HN 0.802 nan 8.360 nan 0.000 0.449 51 E N 0.662 120.833 120.200 -0.049 0.000 2.202 51 E HA 0.233 4.582 4.350 -0.002 0.000 0.272 51 E C -0.772 175.759 176.600 -0.115 0.000 0.951 51 E CA -0.600 55.763 56.400 -0.062 0.000 0.813 51 E CB 1.143 30.817 29.700 -0.042 0.000 1.151 51 E HN 0.032 nan 8.360 nan 0.000 0.398 52 R N 0.848 121.254 120.500 -0.157 0.000 2.538 52 R HA -0.010 4.329 4.340 -0.002 0.000 0.273 52 R C -0.399 175.627 176.300 -0.456 0.000 0.967 52 R CA 0.860 56.777 56.100 -0.305 0.000 1.101 52 R CB 0.171 30.241 30.300 -0.383 0.000 0.908 52 R HN 0.305 nan 8.270 nan 0.000 0.411 53 T N 4.204 118.486 114.554 -0.454 0.000 2.815 53 T HA 0.254 4.603 4.350 -0.002 0.000 0.289 53 T C -0.805 173.614 174.700 -0.468 0.000 1.000 53 T CA -0.607 61.256 62.100 -0.394 0.000 0.958 53 T CB 0.334 69.102 68.868 -0.167 0.000 0.944 53 T HN 0.270 nan 8.240 nan 0.000 0.442 54 Y N 2.271 122.525 120.300 -0.076 0.000 2.425 54 Y HA 0.355 4.903 4.550 -0.004 0.000 0.331 54 Y C 1.168 177.107 175.900 0.064 0.000 1.157 54 Y CA -0.436 57.614 58.100 -0.084 0.000 1.372 54 Y CB 0.563 38.791 38.460 -0.386 0.000 1.253 54 Y HN 0.430 nan 8.280 nan 0.000 0.536 55 Q N 1.555 121.548 119.800 0.323 0.000 2.347 55 Q HA 0.526 4.865 4.340 -0.002 0.000 0.271 55 Q C -1.230 174.942 176.000 0.288 0.000 1.064 55 Q CA -0.886 55.056 55.803 0.232 0.000 0.800 55 Q CB 2.588 31.407 28.738 0.135 0.000 1.304 55 Q HN 0.604 nan 8.270 nan 0.000 0.438 56 T N 1.573 116.246 114.554 0.199 0.000 2.890 56 T HA 0.231 4.580 4.350 -0.002 0.000 0.295 56 T C -1.087 173.662 174.700 0.083 0.000 0.993 56 T CA -0.580 61.605 62.100 0.142 0.000 0.979 56 T CB 1.320 70.285 68.868 0.161 0.000 0.967 56 T HN 0.495 nan 8.240 nan 0.000 0.441 57 E N 2.983 123.214 120.200 0.051 0.000 2.197 57 E HA 0.564 4.913 4.350 -0.002 0.000 0.281 57 E C -0.665 175.955 176.600 0.033 0.000 0.995 57 E CA -0.765 55.658 56.400 0.039 0.000 0.808 57 E CB 0.786 30.503 29.700 0.029 0.000 1.093 57 E HN 0.501 nan 8.360 nan 0.000 0.394 58 V N 1.481 121.417 119.914 0.036 0.000 2.789 58 V HA 0.402 4.521 4.120 -0.002 0.000 0.311 58 V C -0.638 175.475 176.094 0.032 0.000 1.073 58 V CA -1.211 61.112 62.300 0.038 0.000 0.921 58 V CB 1.799 33.648 31.823 0.042 0.000 1.009 58 V HN 0.595 nan 8.190 nan 0.000 0.426 59 Q N 2.247 122.069 119.800 0.036 0.000 2.307 59 Q HA 0.446 4.785 4.340 -0.002 0.000 0.259 59 Q C -0.634 175.356 176.000 -0.015 0.000 0.998 59 Q CA -0.142 55.673 55.803 0.020 0.000 0.923 59 Q CB 1.799 30.557 28.738 0.033 0.000 1.196 59 Q HN 0.737 nan 8.270 nan 0.000 0.416 60 V N 2.351 122.252 119.914 -0.021 0.000 2.364 60 V HA 0.452 4.571 4.120 -0.002 0.000 0.272 60 V C 0.150 176.186 176.094 -0.098 0.000 1.036 60 V CA -0.725 61.541 62.300 -0.057 0.000 0.880 60 V CB 1.159 32.983 31.823 0.001 0.000 0.991 60 V HN 0.767 nan 8.190 nan 0.000 0.460 61 A N 6.363 128.921 122.820 -0.437 0.000 2.309 61 A HA 0.921 5.240 4.320 -0.002 0.000 0.298 61 A C -0.646 176.742 177.584 -0.326 0.000 1.165 61 A CA -0.363 51.252 52.037 -0.704 0.000 0.821 61 A CB 0.399 18.194 19.000 -2.007 0.000 1.102 61 A HN 0.928 nan 8.150 nan 0.000 0.500 62 F N -0.228 119.561 119.950 -0.269 0.000 2.588 62 F HA 0.687 5.213 4.527 -0.002 0.000 0.310 62 F C -0.387 175.456 175.800 0.071 0.000 1.082 62 F CA -0.981 56.971 58.000 -0.081 0.000 0.929 62 F CB 1.493 40.454 39.000 -0.065 0.000 1.254 62 F HN 0.574 nan 8.300 nan 0.000 0.455 63 E N 3.348 123.684 120.200 0.226 0.000 2.259 63 E HA 0.371 4.720 4.350 -0.002 0.000 0.281 63 E C -0.955 175.653 176.600 0.014 0.000 1.037 63 E CA -0.552 55.888 56.400 0.065 0.000 0.854 63 E CB 0.913 30.670 29.700 0.096 0.000 1.051 63 E HN 0.712 nan 8.360 nan 0.000 0.409 64 L N 4.990 126.142 121.223 -0.118 0.000 2.397 64 L HA 0.296 4.635 4.340 -0.002 0.000 0.271 64 L C -0.293 176.554 176.870 -0.039 0.000 1.148 64 L CA 0.052 54.862 54.840 -0.049 0.000 0.825 64 L CB 0.474 42.471 42.059 -0.103 0.000 1.117 64 L HN 0.780 nan 8.230 nan 0.000 0.456 65 D N 0.000 120.404 120.400 0.007 0.000 6.856 65 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 65 D CA 0.000 54.002 54.000 0.003 0.000 0.868 65 D CB 0.000 40.788 40.800 -0.020 0.000 0.688 65 D HN 0.000 nan 8.370 nan 0.000 0.683