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 3pat_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAKDLLKADD IKKALDAVKA EGSFNHKKFF ALVGLKAMSA NDVKKVFKAI DATA SEQUENCE DADASGFIEE EELKFVLKSF AADGRDLTDA ETKAFLKAAD KDGDGKIGID DATA SEQUENCE EFETLVHEA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.625 177.584 0.069 0.000 1.274 1 A CA 0.000 52.061 52.037 0.040 0.000 0.836 1 A CB 0.000 19.015 19.000 0.025 0.000 0.831 2 A N 0.420 123.309 122.820 0.116 0.000 2.465 2 A HA 0.348 5.371 4.320 1.173 0.000 0.255 2 A C 1.496 179.155 177.584 0.126 0.000 1.274 2 A CA 0.893 53.025 52.037 0.159 0.000 0.920 2 A CB -0.330 18.858 19.000 0.314 0.000 1.033 2 A HN 0.465 nan 8.150 nan 0.000 0.516 3 K N -0.100 120.358 120.400 0.097 0.000 2.243 3 K HA -0.074 4.950 4.320 1.173 0.000 0.201 3 K C 0.214 176.829 176.600 0.025 0.000 1.051 3 K CA 1.482 57.802 56.287 0.055 0.000 0.970 3 K CB -0.026 32.508 32.500 0.057 0.000 0.755 3 K HN 0.152 nan 8.250 nan 0.000 0.465 4 D N 0.819 121.237 120.400 0.030 0.000 2.347 4 D HA -0.042 5.302 4.640 1.173 0.000 0.213 4 D C 1.404 177.714 176.300 0.017 0.000 0.985 4 D CA 0.419 54.431 54.000 0.020 0.000 0.879 4 D CB 0.299 41.112 40.800 0.022 0.000 0.919 4 D HN 0.195 nan 8.370 nan 0.000 0.526 5 L N -0.515 120.722 121.223 0.023 0.000 2.529 5 L HA 0.237 5.281 4.340 1.173 0.000 0.223 5 L C 0.026 176.897 176.870 0.002 0.000 1.113 5 L CA 0.429 55.282 54.840 0.021 0.000 0.861 5 L CB 0.268 42.352 42.059 0.041 0.000 1.012 5 L HN -0.135 nan 8.230 nan 0.000 0.461 6 L N -2.634 118.578 121.223 -0.020 0.000 2.250 6 L HA 0.404 5.447 4.340 1.173 0.000 0.252 6 L C 0.738 177.578 176.870 -0.049 0.000 1.054 6 L CA -0.981 53.829 54.840 -0.049 0.000 0.856 6 L CB 1.054 43.053 42.059 -0.100 0.000 1.443 6 L HN -0.351 nan 8.230 nan 0.000 0.427 7 K N 0.080 120.447 120.400 -0.055 0.000 2.062 7 K HA 0.158 5.182 4.320 1.173 0.000 0.205 7 K C 0.803 177.383 176.600 -0.034 0.000 1.051 7 K CA 1.492 57.753 56.287 -0.044 0.000 0.941 7 K CB 0.094 32.567 32.500 -0.046 0.000 0.719 7 K HN 0.730 nan 8.250 nan 0.000 0.440 8 A N 0.522 123.319 122.820 -0.039 0.000 2.829 8 A HA -0.207 4.817 4.320 1.173 0.000 0.205 8 A C 0.823 178.393 177.584 -0.023 0.000 1.295 8 A CA 0.545 52.568 52.037 -0.024 0.000 1.143 8 A CB -1.754 17.237 19.000 -0.014 0.000 1.136 8 A HN 0.209 nan 8.150 nan 0.000 0.556 9 D N 0.904 121.292 120.400 -0.021 0.000 2.218 9 D HA -0.002 5.342 4.640 1.173 0.000 0.204 9 D C 1.041 177.324 176.300 -0.028 0.000 0.976 9 D CA 1.521 55.510 54.000 -0.018 0.000 0.853 9 D CB -0.403 40.388 40.800 -0.015 0.000 0.939 9 D HN 0.589 nan 8.370 nan 0.000 0.481 10 D N -0.046 120.328 120.400 -0.042 0.000 2.178 10 D HA -0.053 5.290 4.640 1.173 0.000 0.202 10 D C 1.959 178.216 176.300 -0.073 0.000 0.974 10 D CA 0.377 54.340 54.000 -0.061 0.000 0.841 10 D CB -0.090 40.664 40.800 -0.076 0.000 0.953 10 D HN 0.257 nan 8.370 nan 0.000 0.478 11 I N 0.227 120.758 120.570 -0.065 0.000 2.716 11 I HA -0.066 4.807 4.170 1.173 0.000 0.259 11 I C 2.080 178.207 176.117 0.017 0.000 1.172 11 I CA 0.778 62.056 61.300 -0.037 0.000 1.478 11 I CB 0.063 38.042 38.000 -0.036 0.000 1.104 11 I HN -0.160 nan 8.210 nan 0.000 0.439 12 K N 0.407 120.811 120.400 0.006 0.000 2.366 12 K HA -0.032 4.992 4.320 1.173 0.000 0.198 12 K C 1.934 178.545 176.600 0.018 0.000 1.044 12 K CA 0.599 56.898 56.287 0.020 0.000 0.973 12 K CB 0.188 32.694 32.500 0.011 0.000 0.767 12 K HN 0.188 nan 8.250 nan 0.000 0.475 13 K N -0.007 120.394 120.400 0.002 0.000 2.128 13 K HA 0.063 5.087 4.320 1.173 0.000 0.202 13 K C 2.037 178.641 176.600 0.007 0.000 1.050 13 K CA 0.688 56.974 56.287 -0.003 0.000 0.966 13 K CB 0.175 32.662 32.500 -0.021 0.000 0.759 13 K HN 0.012 nan 8.250 nan 0.000 0.454 14 A N 1.345 124.165 122.820 -0.001 0.000 1.873 14 A HA -0.113 4.910 4.320 1.173 0.000 0.215 14 A C 2.178 179.873 177.584 0.185 0.000 1.186 14 A CA 1.194 53.253 52.037 0.037 0.000 0.616 14 A CB -0.572 18.327 19.000 -0.169 0.000 0.823 14 A HN 0.152 nan 8.150 nan 0.000 0.442 15 L N -0.473 120.864 121.223 0.190 0.000 2.093 15 L HA -0.155 4.888 4.340 1.173 0.000 0.208 15 L C 1.815 178.748 176.870 0.105 0.000 1.085 15 L CA 1.455 56.401 54.840 0.176 0.000 0.755 15 L CB -0.353 41.794 42.059 0.146 0.000 0.904 15 L HN 0.251 nan 8.230 nan 0.000 0.435 16 D N -0.580 119.862 120.400 0.071 0.000 2.264 16 D HA -0.081 5.262 4.640 1.173 0.000 0.208 16 D C 2.033 178.355 176.300 0.037 0.000 0.966 16 D CA 1.098 55.125 54.000 0.045 0.000 0.864 16 D CB 0.166 40.984 40.800 0.029 0.000 0.933 16 D HN 0.332 nan 8.370 nan 0.000 0.499 17 A N -0.128 122.715 122.820 0.038 0.000 2.081 17 A HA 0.057 5.080 4.320 1.173 0.000 0.214 17 A C 1.843 179.437 177.584 0.018 0.000 1.158 17 A CA 0.822 52.868 52.037 0.014 0.000 0.724 17 A CB 0.218 19.213 19.000 -0.009 0.000 0.826 17 A HN 0.193 nan 8.150 nan 0.000 0.463 18 V N -4.341 115.607 119.914 0.057 0.000 3.432 18 V HA 0.284 5.108 4.120 1.173 0.000 0.298 18 V C 1.403 177.562 176.094 0.107 0.000 1.464 18 V CA 0.480 62.828 62.300 0.080 0.000 1.046 18 V CB -0.246 31.657 31.823 0.134 0.000 0.887 18 V HN 0.322 nan 8.190 nan 0.000 0.441 19 K N 1.402 121.854 120.400 0.086 0.000 2.286 19 K HA -0.021 5.002 4.320 1.173 0.000 0.203 19 K C 1.292 177.929 176.600 0.061 0.000 1.045 19 K CA 1.181 57.513 56.287 0.074 0.000 0.935 19 K CB -0.243 32.291 32.500 0.057 0.000 0.737 19 K HN 0.760 nan 8.250 nan 0.000 0.460 20 A N 1.474 124.327 122.820 0.055 0.000 2.407 20 A HA -0.070 4.953 4.320 1.173 0.000 0.257 20 A C -0.312 177.303 177.584 0.052 0.000 1.131 20 A CA 0.257 52.321 52.037 0.045 0.000 0.803 20 A CB 0.055 19.077 19.000 0.038 0.000 1.083 20 A HN 0.345 nan 8.150 nan 0.000 0.512 21 E N -0.354 119.871 120.200 0.042 0.000 2.201 21 E HA 0.440 5.494 4.350 1.173 0.000 0.272 21 E C 0.443 177.069 176.600 0.044 0.000 1.228 21 E CA 0.541 56.965 56.400 0.040 0.000 1.305 21 E CB 0.118 29.835 29.700 0.029 0.000 1.381 21 E HN 1.078 nan 8.360 nan 0.000 0.475 22 G N 1.019 109.855 108.800 0.061 0.000 2.276 22 G HA2 -0.223 4.441 3.960 1.173 0.000 0.177 22 G HA3 -0.223 4.441 3.960 1.173 0.000 0.177 22 G C 0.766 175.710 174.900 0.073 0.000 1.017 22 G CA 0.098 45.237 45.100 0.065 0.000 0.750 22 G HN 0.396 nan 8.290 nan 0.000 0.506 23 S N -0.403 115.345 115.700 0.080 0.000 2.597 23 S HA 0.546 5.720 4.470 1.173 0.000 0.224 23 S C 0.370 175.008 174.600 0.063 0.000 0.955 23 S CA -0.579 57.654 58.200 0.055 0.000 0.933 23 S CB 0.052 63.274 63.200 0.037 0.000 0.788 23 S HN 0.673 nan 8.310 nan 0.000 0.488 24 F N 2.307 122.263 119.950 0.010 0.000 2.384 24 F HA 0.588 5.794 4.527 1.131 0.000 0.338 24 F C 0.658 176.454 175.800 -0.008 0.000 1.103 24 F CA -0.395 57.607 58.000 0.002 0.000 1.157 24 F CB 1.000 40.006 39.000 0.010 0.000 1.167 24 F HN -0.016 nan 8.300 nan 0.000 0.529 25 N N 1.175 119.555 118.700 -0.533 0.000 2.961 25 N HA 0.144 5.588 4.740 1.173 0.000 0.155 25 N C 0.461 175.774 175.510 -0.329 0.000 1.557 25 N CA 0.782 53.690 53.050 -0.237 0.000 1.162 25 N CB 0.203 38.537 38.487 -0.255 0.000 1.038 25 N HN 0.817 nan 8.380 nan 0.000 0.489 26 H N -1.614 117.213 119.070 -0.404 0.000 2.322 26 H HA 0.298 5.541 4.556 1.144 0.000 0.154 26 H C 0.536 175.694 175.328 -0.282 0.000 0.927 26 H CA 0.035 55.822 56.048 -0.435 0.000 0.678 26 H CB 0.740 30.012 29.762 -0.818 0.000 0.658 26 H HN 0.027 nan 8.280 nan 0.000 0.433 27 K N 1.100 120.837 120.400 -1.104 0.000 2.067 27 K HA 0.051 5.074 4.320 1.173 0.000 0.203 27 K C 1.998 178.394 176.600 -0.339 0.000 1.048 27 K CA 1.025 56.896 56.287 -0.694 0.000 0.954 27 K CB 0.408 32.507 32.500 -0.667 0.000 0.737 27 K HN -0.080 nan 8.250 nan 0.000 0.444 28 K N 0.371 120.577 120.400 -0.323 0.000 2.097 28 K HA -0.078 4.946 4.320 1.173 0.000 0.205 28 K C 1.707 178.200 176.600 -0.178 0.000 1.050 28 K CA 0.950 57.111 56.287 -0.210 0.000 0.938 28 K CB -0.264 32.120 32.500 -0.193 0.000 0.718 28 K HN 0.017 nan 8.250 nan 0.000 0.442 29 F N -0.001 119.764 119.950 -0.308 0.000 2.031 29 F HA -0.161 5.044 4.527 1.130 0.000 0.295 29 F C 1.632 177.407 175.800 -0.041 0.000 1.133 29 F CA 1.535 59.408 58.000 -0.212 0.000 1.188 29 F CB -0.560 38.195 39.000 -0.408 0.000 0.974 29 F HN -0.050 nan 8.300 nan 0.000 0.473 30 F N 0.775 120.666 119.950 -0.099 0.000 2.216 30 F HA -0.094 4.823 4.527 0.651 0.000 0.300 30 F C 2.582 178.329 175.800 -0.089 0.000 1.085 30 F CA 1.146 59.111 58.000 -0.058 0.000 1.326 30 F CB -1.548 37.465 39.000 0.022 0.000 1.027 30 F HN 0.119 nan 8.300 nan 0.000 0.497 31 A N -0.105 122.694 122.820 -0.034 0.000 1.908 31 A HA -0.153 4.871 4.320 1.173 0.000 0.218 31 A C 2.227 179.775 177.584 -0.059 0.000 1.181 31 A CA 1.626 53.635 52.037 -0.048 0.000 0.627 31 A CB -1.008 17.947 19.000 -0.076 0.000 0.818 31 A HN 0.371 nan 8.150 nan 0.000 0.445 32 L N -1.347 119.825 121.223 -0.086 0.000 2.068 32 L HA -0.080 4.963 4.340 1.173 0.000 0.204 32 L C 2.526 179.340 176.870 -0.092 0.000 1.076 32 L CA 0.835 55.626 54.840 -0.081 0.000 0.753 32 L CB -0.458 41.551 42.059 -0.083 0.000 0.910 32 L HN 0.214 nan 8.230 nan 0.000 0.439 33 V N -0.131 119.697 119.914 -0.144 0.000 2.250 33 V HA -0.298 4.526 4.120 1.173 0.000 0.250 33 V C 1.806 177.847 176.094 -0.089 0.000 1.060 33 V CA 2.277 64.488 62.300 -0.150 0.000 1.030 33 V CB -0.513 31.170 31.823 -0.234 0.000 0.643 33 V HN 0.782 nan 8.190 nan 0.000 0.445 34 G N -2.477 106.290 108.800 -0.056 0.000 2.318 34 G HA2 -0.179 4.484 3.960 1.173 0.000 0.172 34 G HA3 -0.179 4.484 3.960 1.173 0.000 0.172 34 G C 0.534 175.446 174.900 0.019 0.000 1.002 34 G CA 0.239 45.329 45.100 -0.017 0.000 0.697 34 G HN 0.287 nan 8.290 nan 0.000 0.483 35 L N 1.834 123.073 121.223 0.027 0.000 2.353 35 L HA 0.180 5.224 4.340 1.173 0.000 0.220 35 L C 2.514 179.441 176.870 0.095 0.000 1.133 35 L CA 2.569 57.454 54.840 0.074 0.000 0.798 35 L CB -0.358 41.770 42.059 0.116 0.000 0.922 35 L HN 0.402 nan 8.230 nan 0.000 0.445 36 K N 0.270 120.726 120.400 0.094 0.000 2.209 36 K HA -0.070 4.953 4.320 1.173 0.000 0.204 36 K C 0.844 177.587 176.600 0.238 0.000 1.048 36 K CA 1.431 57.803 56.287 0.141 0.000 0.940 36 K CB 0.095 32.641 32.500 0.077 0.000 0.729 36 K HN 0.340 nan 8.250 nan 0.000 0.451 37 A N 0.490 123.404 122.820 0.157 0.000 2.674 37 A HA 0.296 5.320 4.320 1.173 0.000 0.286 37 A C 0.670 178.319 177.584 0.107 0.000 0.980 37 A CA -0.530 51.577 52.037 0.116 0.000 1.028 37 A CB 0.104 19.133 19.000 0.049 0.000 1.199 37 A HN 0.209 nan 8.150 nan 0.000 0.499 38 M N 0.647 120.341 119.600 0.157 0.000 2.225 38 M HA 0.210 5.393 4.480 1.173 0.000 0.233 38 M C 0.616 176.993 176.300 0.127 0.000 1.280 38 M CA 1.930 57.301 55.300 0.118 0.000 1.063 38 M CB 0.183 32.851 32.600 0.113 0.000 1.015 38 M HN 0.585 nan 8.290 nan 0.000 0.465 39 S N -1.211 114.569 115.700 0.133 0.000 2.652 39 S HA 0.625 5.798 4.470 1.173 0.000 0.273 39 S C 0.157 174.845 174.600 0.147 0.000 1.172 39 S CA -0.574 57.688 58.200 0.103 0.000 1.009 39 S CB 0.692 63.932 63.200 0.066 0.000 1.094 39 S HN 0.603 nan 8.310 nan 0.000 0.471 40 A N 3.169 126.082 122.820 0.156 0.000 2.023 40 A HA -0.309 4.715 4.320 1.173 0.000 0.223 40 A C 1.944 179.599 177.584 0.119 0.000 1.180 40 A CA 2.690 54.841 52.037 0.189 0.000 0.659 40 A CB -1.285 17.787 19.000 0.119 0.000 0.817 40 A HN 0.968 nan 8.150 nan 0.000 0.466 41 N N -0.693 118.058 118.700 0.085 0.000 2.092 41 N HA -0.124 5.320 4.740 1.173 0.000 0.189 41 N C 1.085 176.640 175.510 0.074 0.000 1.040 41 N CA 1.528 54.615 53.050 0.063 0.000 0.845 41 N CB -0.245 38.270 38.487 0.045 0.000 1.017 41 N HN 0.289 nan 8.380 nan 0.000 0.426 42 D N -0.685 119.764 120.400 0.081 0.000 2.378 42 D HA -0.019 5.324 4.640 1.173 0.000 0.227 42 D C 1.484 177.855 176.300 0.117 0.000 1.012 42 D CA 0.223 54.276 54.000 0.087 0.000 0.905 42 D CB 0.282 41.129 40.800 0.077 0.000 0.895 42 D HN 0.186 nan 8.370 nan 0.000 0.532 43 V N -0.016 119.978 119.914 0.132 0.000 2.575 43 V HA -0.053 4.770 4.120 1.173 0.000 0.242 43 V C 2.271 178.477 176.094 0.186 0.000 1.045 43 V CA 0.754 63.148 62.300 0.155 0.000 1.065 43 V CB -0.111 31.783 31.823 0.118 0.000 0.717 43 V HN 0.028 nan 8.190 nan 0.000 0.467 44 K N 0.071 120.547 120.400 0.126 0.000 2.280 44 K HA -0.141 4.882 4.320 1.173 0.000 0.202 44 K C 2.200 178.876 176.600 0.126 0.000 1.047 44 K CA 1.028 57.364 56.287 0.082 0.000 0.942 44 K CB -0.047 32.456 32.500 0.005 0.000 0.739 44 K HN 0.288 nan 8.250 nan 0.000 0.457 45 K N 0.239 120.713 120.400 0.122 0.000 2.167 45 K HA -0.034 4.989 4.320 1.173 0.000 0.203 45 K C 1.815 178.504 176.600 0.149 0.000 1.052 45 K CA 0.527 56.882 56.287 0.114 0.000 0.956 45 K CB 0.294 32.845 32.500 0.085 0.000 0.735 45 K HN -0.051 nan 8.250 nan 0.000 0.451 46 V N 1.148 121.178 119.914 0.194 0.000 2.358 46 V HA -0.236 4.588 4.120 1.173 0.000 0.246 46 V C 1.960 178.179 176.094 0.208 0.000 1.047 46 V CA 1.622 64.056 62.300 0.224 0.000 1.035 46 V CB -0.487 31.513 31.823 0.295 0.000 0.658 46 V HN 0.269 nan 8.190 nan 0.000 0.452 47 F N 1.685 121.667 119.950 0.053 0.000 2.075 47 F HA -0.177 5.066 4.527 1.194 0.000 0.297 47 F C 2.360 178.058 175.800 -0.169 0.000 1.113 47 F CA 2.132 60.012 58.000 -0.200 0.000 1.218 47 F CB -0.435 38.489 39.000 -0.126 0.000 0.984 47 F HN -0.018 nan 8.300 nan 0.000 0.472 48 K N 0.956 121.602 120.400 0.411 0.000 2.242 48 K HA -0.190 4.834 4.320 1.173 0.000 0.206 48 K C 1.986 178.589 176.600 0.005 0.000 1.045 48 K CA 1.499 57.916 56.287 0.216 0.000 0.930 48 K CB -0.983 31.596 32.500 0.131 0.000 0.726 48 K HN 0.430 nan 8.250 nan 0.000 0.462 49 A N 0.046 122.853 122.820 -0.021 0.000 1.903 49 A HA -0.007 5.016 4.320 1.173 0.000 0.213 49 A C 1.876 179.350 177.584 -0.183 0.000 1.185 49 A CA 0.926 52.922 52.037 -0.067 0.000 0.628 49 A CB -0.297 18.699 19.000 -0.006 0.000 0.830 49 A HN 0.208 nan 8.150 nan 0.000 0.446 50 I N 1.079 121.464 120.570 -0.309 0.000 2.315 50 I HA -0.182 4.691 4.170 1.173 0.000 0.251 50 I C 0.834 176.666 176.117 -0.474 0.000 1.125 50 I CA 1.217 62.242 61.300 -0.458 0.000 1.392 50 I CB -1.453 36.055 38.000 -0.819 0.000 1.065 50 I HN 0.312 nan 8.210 nan 0.000 0.424 51 D N 1.733 121.825 120.400 -0.513 0.000 2.597 51 D HA 0.209 5.552 4.640 1.173 0.000 0.228 51 D C 1.464 177.649 176.300 -0.191 0.000 1.120 51 D CA 0.287 54.072 54.000 -0.358 0.000 1.083 51 D CB 0.364 41.001 40.800 -0.271 0.000 1.116 51 D HN 0.209 nan 8.370 nan 0.000 0.487 52 A N 2.912 125.629 122.820 -0.171 0.000 2.131 52 A HA -0.189 4.834 4.320 1.173 0.000 0.220 52 A C 1.550 179.092 177.584 -0.071 0.000 1.158 52 A CA 1.567 53.541 52.037 -0.104 0.000 0.665 52 A CB -0.115 18.835 19.000 -0.083 0.000 0.795 52 A HN 0.576 nan 8.150 nan 0.000 0.460 53 D N -2.773 117.590 120.400 -0.062 0.000 2.398 53 D HA 0.417 5.761 4.640 1.173 0.000 0.210 53 D C 0.592 176.873 176.300 -0.032 0.000 1.094 53 D CA 0.556 54.534 54.000 -0.036 0.000 0.839 53 D CB -0.350 40.437 40.800 -0.020 0.000 0.963 53 D HN 1.043 nan 8.370 nan 0.000 0.506 54 A N 0.428 123.224 122.820 -0.041 0.000 3.091 54 A HA -0.070 4.954 4.320 1.173 0.000 0.271 54 A C 0.804 178.367 177.584 -0.035 0.000 1.400 54 A CA 0.717 52.731 52.037 -0.039 0.000 0.757 54 A CB -2.468 16.515 19.000 -0.029 0.000 1.032 54 A HN 0.701 nan 8.150 nan 0.000 0.519 55 S N -0.860 114.820 115.700 -0.033 0.000 2.711 55 S HA 0.492 5.665 4.470 1.173 0.000 0.247 55 S C 1.571 176.032 174.600 -0.232 0.000 1.079 55 S CA 0.774 58.966 58.200 -0.013 0.000 1.050 55 S CB 0.096 63.376 63.200 0.133 0.000 0.885 55 S HN 2.386 nan 8.310 nan 0.000 0.498 56 G N 0.965 109.604 108.800 -0.268 0.000 2.380 56 G HA2 -0.267 4.397 3.960 1.173 0.000 0.298 56 G HA3 -0.267 4.397 3.960 1.173 0.000 0.298 56 G C -0.276 174.231 174.900 -0.654 0.000 0.989 56 G CA 0.725 45.565 45.100 -0.433 0.000 0.836 56 G HN 0.555 nan 8.290 nan 0.000 0.511 57 F N -1.379 118.683 119.950 0.186 0.000 2.619 57 F HA 0.512 5.737 4.527 1.163 0.000 0.308 57 F C -0.163 175.558 175.800 -0.131 0.000 1.097 57 F CA -2.051 56.045 58.000 0.160 0.000 0.953 57 F CB 1.268 40.312 39.000 0.073 0.000 1.287 57 F HN -0.122 nan 8.300 nan 0.000 0.446 58 I N 2.387 122.957 120.570 -0.001 0.000 2.291 58 I HA 0.267 5.141 4.170 1.173 0.000 0.290 58 I C 0.226 176.271 176.117 -0.120 0.000 1.050 58 I CA -0.432 60.702 61.300 -0.278 0.000 1.245 58 I CB 0.149 37.882 38.000 -0.445 0.000 1.405 58 I HN 0.604 nan 8.210 nan 0.000 0.478 59 E N 4.461 124.594 120.200 -0.112 0.000 2.314 59 E HA 0.185 5.239 4.350 1.173 0.000 0.262 59 E C 0.629 177.151 176.600 -0.130 0.000 1.093 59 E CA -0.541 55.807 56.400 -0.085 0.000 0.908 59 E CB 1.379 31.046 29.700 -0.054 0.000 1.091 59 E HN 0.449 nan 8.360 nan 0.000 0.425 60 E N 1.017 121.151 120.200 -0.110 0.000 2.097 60 E HA -0.269 4.784 4.350 1.173 0.000 0.196 60 E C 1.662 178.167 176.600 -0.158 0.000 1.000 60 E CA 1.378 57.702 56.400 -0.127 0.000 0.804 60 E CB 0.063 29.708 29.700 -0.091 0.000 0.740 60 E HN 0.482 nan 8.360 nan 0.000 0.454 61 E N 0.201 120.321 120.200 -0.134 0.000 2.153 61 E HA -0.215 4.839 4.350 1.173 0.000 0.194 61 E C 1.721 178.212 176.600 -0.181 0.000 0.988 61 E CA 0.942 57.250 56.400 -0.153 0.000 0.811 61 E CB 0.187 29.838 29.700 -0.082 0.000 0.746 61 E HN 0.126 nan 8.360 nan 0.000 0.466 62 E N 0.294 120.396 120.200 -0.163 0.000 2.107 62 E HA -0.109 4.945 4.350 1.173 0.000 0.191 62 E C 1.958 178.408 176.600 -0.251 0.000 0.982 62 E CA 0.509 56.804 56.400 -0.176 0.000 0.809 62 E CB -0.111 29.458 29.700 -0.219 0.000 0.756 62 E HN 0.261 nan 8.360 nan 0.000 0.459 63 L N 0.569 121.605 121.223 -0.312 0.000 2.079 63 L HA -0.218 4.825 4.340 1.173 0.000 0.210 63 L C 2.437 179.120 176.870 -0.313 0.000 1.081 63 L CA 1.311 55.900 54.840 -0.418 0.000 0.752 63 L CB -0.312 41.509 42.059 -0.397 0.000 0.896 63 L HN 0.109 nan 8.230 nan 0.000 0.433 64 K N -0.060 120.151 120.400 -0.314 0.000 2.057 64 K HA -0.147 4.877 4.320 1.173 0.000 0.206 64 K C 1.316 177.710 176.600 -0.344 0.000 1.050 64 K CA 1.407 57.470 56.287 -0.374 0.000 0.935 64 K CB 0.050 32.216 32.500 -0.557 0.000 0.715 64 K HN 0.131 nan 8.250 nan 0.000 0.439 65 F N 0.048 119.923 119.950 -0.126 0.000 2.645 65 F HA 0.086 5.311 4.527 1.164 0.000 0.300 65 F C 1.308 177.024 175.800 -0.141 0.000 1.115 65 F CA -0.538 57.394 58.000 -0.113 0.000 1.355 65 F CB -0.192 38.748 39.000 -0.100 0.000 1.026 65 F HN -0.176 nan 8.300 nan 0.000 0.536 66 V N 0.533 120.393 119.914 -0.090 0.000 2.794 66 V HA -0.222 4.601 4.120 1.173 0.000 0.260 66 V C 1.524 177.556 176.094 -0.103 0.000 1.103 66 V CA 1.863 64.086 62.300 -0.127 0.000 1.125 66 V CB -0.287 31.442 31.823 -0.157 0.000 0.702 66 V HN 0.417 nan 8.190 nan 0.000 0.494 67 L N -0.435 120.755 121.223 -0.055 0.000 2.741 67 L HA 0.179 5.222 4.340 1.173 0.000 0.237 67 L C 2.002 178.852 176.870 -0.034 0.000 1.178 67 L CA 0.249 55.065 54.840 -0.040 0.000 0.973 67 L CB -0.268 41.818 42.059 0.044 0.000 1.255 67 L HN 0.292 nan 8.230 nan 0.000 0.498 68 K N -0.083 120.287 120.400 -0.049 0.000 2.167 68 K HA -0.052 4.972 4.320 1.173 0.000 0.203 68 K C 1.863 178.436 176.600 -0.045 0.000 1.052 68 K CA 0.919 57.182 56.287 -0.039 0.000 0.956 68 K CB 0.327 32.789 32.500 -0.063 0.000 0.735 68 K HN 0.147 nan 8.250 nan 0.000 0.451 69 S N 0.526 116.166 115.700 -0.100 0.000 2.423 69 S HA -0.039 5.135 4.470 1.173 0.000 0.231 69 S C 1.260 175.920 174.600 0.100 0.000 1.014 69 S CA 0.760 58.934 58.200 -0.044 0.000 0.965 69 S CB -0.127 63.015 63.200 -0.097 0.000 0.785 69 S HN 0.242 nan 8.310 nan 0.000 0.495 70 F N 1.010 120.983 119.950 0.039 0.000 2.698 70 F HA 0.508 5.737 4.527 1.171 0.000 0.295 70 F C 0.953 176.776 175.800 0.037 0.000 1.124 70 F CA -0.996 57.030 58.000 0.044 0.000 1.426 70 F CB -0.377 38.664 39.000 0.069 0.000 1.120 70 F HN 0.053 nan 8.300 nan 0.000 0.583 71 A N -0.645 122.248 122.820 0.121 0.000 2.604 71 A HA 0.678 5.702 4.320 1.173 0.000 0.285 71 A C 0.997 178.601 177.584 0.033 0.000 1.095 71 A CA -0.103 51.978 52.037 0.073 0.000 0.842 71 A CB 0.207 19.256 19.000 0.081 0.000 1.385 71 A HN 0.131 nan 8.150 nan 0.000 0.404 72 A N 1.448 124.277 122.820 0.014 0.000 2.001 72 A HA -0.186 4.838 4.320 1.173 0.000 0.224 72 A C 1.119 178.689 177.584 -0.022 0.000 1.203 72 A CA 2.616 54.643 52.037 -0.017 0.000 0.667 72 A CB -0.097 18.893 19.000 -0.017 0.000 0.823 72 A HN 0.716 nan 8.150 nan 0.000 0.473 73 D N -2.685 117.716 120.400 0.001 0.000 2.952 73 D HA 0.389 5.733 4.640 1.173 0.000 0.373 73 D C 1.007 177.323 176.300 0.027 0.000 1.360 73 D CA 0.576 54.580 54.000 0.007 0.000 0.788 73 D CB -0.226 40.575 40.800 0.003 0.000 1.192 73 D HN 0.184 nan 8.370 nan 0.000 0.462 74 G N 0.240 109.064 108.800 0.041 0.000 2.629 74 G HA2 -0.112 4.551 3.960 1.173 0.000 0.213 74 G HA3 -0.112 4.551 3.960 1.173 0.000 0.213 74 G C 0.928 175.863 174.900 0.058 0.000 1.425 74 G CA -0.094 45.040 45.100 0.057 0.000 0.929 74 G HN 0.131 nan 8.290 nan 0.000 0.527 75 R N 1.883 122.420 120.500 0.061 0.000 4.496 75 R HA 0.134 5.177 4.340 1.173 0.000 0.211 75 R C -0.751 175.570 176.300 0.036 0.000 1.738 75 R CA -0.503 55.627 56.100 0.049 0.000 1.528 75 R CB -1.189 29.135 30.300 0.039 0.000 1.414 75 R HN 0.224 nan 8.270 nan 0.000 0.812 76 D N 2.015 122.438 120.400 0.037 0.000 2.659 76 D HA -0.118 5.225 4.640 1.173 0.000 0.264 76 D C 0.488 176.788 176.300 -0.000 0.000 1.329 76 D CA 0.457 54.483 54.000 0.042 0.000 0.963 76 D CB 0.403 41.235 40.800 0.055 0.000 1.136 76 D HN 0.182 nan 8.370 nan 0.000 0.554 77 L N 2.632 123.827 121.223 -0.046 0.000 2.503 77 L HA -0.069 4.974 4.340 1.173 0.000 0.287 77 L C 1.723 178.572 176.870 -0.036 0.000 1.252 77 L CA 0.827 55.627 54.840 -0.066 0.000 0.835 77 L CB 0.292 42.282 42.059 -0.113 0.000 1.099 77 L HN 0.472 nan 8.230 nan 0.000 0.516 78 T N -1.502 113.042 114.554 -0.017 0.000 3.044 78 T HA 0.042 5.095 4.350 1.173 0.000 0.250 78 T C 0.795 175.487 174.700 -0.013 0.000 1.081 78 T CA 0.358 62.455 62.100 -0.005 0.000 1.040 78 T CB 0.521 69.397 68.868 0.012 0.000 0.962 78 T HN 0.749 nan 8.240 nan 0.000 0.506 79 D N 0.251 120.638 120.400 -0.023 0.000 2.511 79 D HA -0.182 5.162 4.640 1.173 0.000 0.250 79 D C 1.564 177.860 176.300 -0.007 0.000 0.782 79 D CA 1.319 55.304 54.000 -0.025 0.000 1.711 79 D CB -1.536 39.253 40.800 -0.018 0.000 1.347 79 D HN 0.293 nan 8.370 nan 0.000 0.692 80 A N 1.130 123.954 122.820 0.007 0.000 1.933 80 A HA -0.124 4.899 4.320 1.173 0.000 0.218 80 A C 1.940 179.547 177.584 0.039 0.000 1.175 80 A CA 2.210 54.259 52.037 0.021 0.000 0.628 80 A CB -0.561 18.454 19.000 0.025 0.000 0.814 80 A HN 0.543 nan 8.150 nan 0.000 0.444 81 E N -1.005 119.220 120.200 0.040 0.000 2.204 81 E HA -0.121 4.932 4.350 1.173 0.000 0.195 81 E C 1.717 178.356 176.600 0.065 0.000 0.990 81 E CA 1.457 57.898 56.400 0.068 0.000 0.821 81 E CB -0.170 29.556 29.700 0.044 0.000 0.750 81 E HN 0.576 nan 8.360 nan 0.000 0.477 82 T N 0.405 114.972 114.554 0.022 0.000 3.043 82 T HA -0.017 5.036 4.350 1.173 0.000 0.263 82 T C 1.614 176.340 174.700 0.044 0.000 1.094 82 T CA 0.494 62.602 62.100 0.014 0.000 1.127 82 T CB 0.127 68.963 68.868 -0.053 0.000 0.905 82 T HN -0.019 nan 8.240 nan 0.000 0.490 83 K N 0.634 121.058 120.400 0.039 0.000 2.418 83 K HA 0.215 5.239 4.320 1.173 0.000 0.195 83 K C 2.097 178.735 176.600 0.064 0.000 1.035 83 K CA 0.375 56.684 56.287 0.038 0.000 1.003 83 K CB 0.046 32.560 32.500 0.023 0.000 0.793 83 K HN 0.275 nan 8.250 nan 0.000 0.494 84 A N 0.406 123.284 122.820 0.097 0.000 1.887 84 A HA -0.048 4.975 4.320 1.173 0.000 0.212 84 A C 1.765 179.429 177.584 0.133 0.000 1.198 84 A CA 0.355 52.457 52.037 0.108 0.000 0.628 84 A CB -0.534 18.547 19.000 0.134 0.000 0.847 84 A HN 0.236 nan 8.150 nan 0.000 0.449 85 F N 0.473 120.447 119.950 0.040 0.000 2.095 85 F HA -0.170 4.873 4.527 0.860 0.000 0.298 85 F C 1.984 177.745 175.800 -0.064 0.000 1.104 85 F CA 1.557 59.557 58.000 0.001 0.000 1.232 85 F CB -0.516 38.480 39.000 -0.006 0.000 0.987 85 F HN 0.215 nan 8.300 nan 0.000 0.475 86 L N 0.551 121.906 121.223 0.221 0.000 2.046 86 L HA -0.166 4.877 4.340 1.173 0.000 0.208 86 L C 2.167 179.071 176.870 0.056 0.000 1.077 86 L CA 1.919 56.812 54.840 0.088 0.000 0.747 86 L CB -0.829 41.245 42.059 0.025 0.000 0.896 86 L HN 0.054 nan 8.230 nan 0.000 0.432 87 K N -1.219 119.208 120.400 0.044 0.000 2.525 87 K HA 0.118 5.142 4.320 1.173 0.000 0.192 87 K C 1.338 177.927 176.600 -0.018 0.000 1.029 87 K CA 0.640 56.936 56.287 0.015 0.000 1.029 87 K CB 0.087 32.599 32.500 0.019 0.000 0.814 87 K HN 0.473 nan 8.250 nan 0.000 0.503 88 A N -0.772 122.007 122.820 -0.068 0.000 2.287 88 A HA 0.343 5.367 4.320 1.173 0.000 0.214 88 A C 1.553 178.974 177.584 -0.271 0.000 1.228 88 A CA 0.400 52.287 52.037 -0.250 0.000 0.939 88 A CB 0.450 19.094 19.000 -0.594 0.000 0.992 88 A HN 0.235 nan 8.150 nan 0.000 0.502 89 A N -0.893 121.885 122.820 -0.069 0.000 2.259 89 A HA 0.340 5.363 4.320 1.173 0.000 0.213 89 A C 0.132 177.751 177.584 0.059 0.000 1.209 89 A CA 0.360 52.423 52.037 0.043 0.000 0.910 89 A CB 0.137 19.285 19.000 0.247 0.000 0.946 89 A HN 0.242 nan 8.150 nan 0.000 0.497 90 D N -0.263 120.159 120.400 0.037 0.000 2.349 90 D HA 0.421 5.764 4.640 1.173 0.000 0.232 90 D C 0.624 176.934 176.300 0.016 0.000 1.071 90 D CA 0.001 54.019 54.000 0.030 0.000 0.832 90 D CB 1.275 42.085 40.800 0.017 0.000 1.086 90 D HN 0.135 nan 8.370 nan 0.000 0.504 91 K N 1.756 122.166 120.400 0.017 0.000 2.306 91 K HA -0.015 5.008 4.320 1.173 0.000 0.200 91 K C 0.921 177.526 176.600 0.008 0.000 1.083 91 K CA 0.158 56.453 56.287 0.012 0.000 0.959 91 K CB 0.424 32.934 32.500 0.017 0.000 0.994 91 K HN 0.403 nan 8.250 nan 0.000 0.492 92 D N -0.212 120.192 120.400 0.008 0.000 2.348 92 D HA -0.031 5.313 4.640 1.173 0.000 0.216 92 D C 0.869 177.165 176.300 -0.007 0.000 0.970 92 D CA 0.940 54.940 54.000 0.000 0.000 0.889 92 D CB -0.280 40.520 40.800 -0.002 0.000 0.912 92 D HN 0.306 nan 8.370 nan 0.000 0.524 93 G N 1.682 110.477 108.800 -0.007 0.000 2.272 93 G HA2 -0.273 4.391 3.960 1.173 0.000 0.280 93 G HA3 -0.273 4.391 3.960 1.173 0.000 0.280 93 G C 0.422 175.307 174.900 -0.025 0.000 1.067 93 G CA 0.532 45.624 45.100 -0.013 0.000 0.902 93 G HN 0.577 nan 8.290 nan 0.000 0.500 94 D N -0.969 119.411 120.400 -0.033 0.000 2.367 94 D HA 0.282 5.625 4.640 1.173 0.000 0.207 94 D C 1.775 178.034 176.300 -0.068 0.000 1.034 94 D CA 0.668 54.634 54.000 -0.057 0.000 0.861 94 D CB -0.394 40.360 40.800 -0.076 0.000 0.943 94 D HN 1.546 nan 8.370 nan 0.000 0.515 95 G N 0.700 109.468 108.800 -0.053 0.000 2.159 95 G HA2 -0.271 4.393 3.960 1.173 0.000 0.256 95 G HA3 -0.271 4.393 3.960 1.173 0.000 0.256 95 G C -0.017 174.841 174.900 -0.070 0.000 0.977 95 G CA 0.310 45.377 45.100 -0.056 0.000 0.652 95 G HN 0.481 nan 8.290 nan 0.000 0.531 96 K N -0.528 119.825 120.400 -0.079 0.000 2.513 96 K HA 0.602 5.625 4.320 1.173 0.000 0.251 96 K C -1.089 175.517 176.600 0.010 0.000 0.939 96 K CA -1.006 55.233 56.287 -0.080 0.000 0.793 96 K CB 1.957 34.300 32.500 -0.262 0.000 1.241 96 K HN 0.033 nan 8.250 nan 0.000 0.431 97 I N 2.689 123.325 120.570 0.109 0.000 2.307 97 I HA 0.200 5.074 4.170 1.173 0.000 0.287 97 I C 0.925 177.330 176.117 0.479 0.000 1.054 97 I CA 0.015 61.455 61.300 0.234 0.000 1.218 97 I CB 1.017 39.157 38.000 0.234 0.000 1.398 97 I HN 0.732 nan 8.210 nan 0.000 0.475 98 G N 5.144 114.203 108.800 0.432 0.000 2.525 98 G HA2 0.223 4.886 3.960 1.173 0.000 0.276 98 G HA3 0.223 4.886 3.960 1.173 0.000 0.276 98 G C 1.139 176.136 174.900 0.162 0.000 1.388 98 G CA -0.373 45.015 45.100 0.479 0.000 1.050 98 G HN 0.360 nan 8.290 nan 0.000 0.520 99 I N 0.059 120.382 120.570 -0.411 0.000 2.130 99 I HA -0.089 4.784 4.170 1.173 0.000 0.232 99 I C 2.370 178.448 176.117 -0.064 0.000 1.064 99 I CA 1.207 62.155 61.300 -0.587 0.000 1.338 99 I CB -1.282 36.348 38.000 -0.617 0.000 1.084 99 I HN 0.387 nan 8.210 nan 0.000 0.404 100 D N 0.717 121.093 120.400 -0.041 0.000 2.218 100 D HA -0.270 5.074 4.640 1.173 0.000 0.194 100 D C 2.051 178.403 176.300 0.086 0.000 1.007 100 D CA 1.745 55.766 54.000 0.034 0.000 0.879 100 D CB -0.098 40.720 40.800 0.029 0.000 0.918 100 D HN 0.431 nan 8.370 nan 0.000 0.449 101 E N -0.761 119.512 120.200 0.121 0.000 2.072 101 E HA -0.102 4.952 4.350 1.173 0.000 0.190 101 E C 1.831 178.556 176.600 0.209 0.000 0.982 101 E CA 0.405 56.896 56.400 0.151 0.000 0.803 101 E CB -0.152 29.650 29.700 0.169 0.000 0.755 101 E HN 0.190 nan 8.360 nan 0.000 0.453 102 F N 1.582 121.638 119.950 0.175 0.000 2.060 102 F HA -0.098 4.985 4.527 0.927 0.000 0.295 102 F C 2.208 178.092 175.800 0.139 0.000 1.120 102 F CA 1.851 59.995 58.000 0.239 0.000 1.205 102 F CB -0.179 39.139 39.000 0.530 0.000 0.986 102 F HN 0.005 nan 8.300 nan 0.000 0.470 103 E N -1.134 119.167 120.200 0.169 0.000 2.401 103 E HA -0.162 4.892 4.350 1.173 0.000 0.199 103 E C 1.612 178.198 176.600 -0.023 0.000 1.023 103 E CA 1.454 57.836 56.400 -0.030 0.000 0.859 103 E CB -0.116 29.618 29.700 0.057 0.000 0.780 103 E HN 0.396 nan 8.360 nan 0.000 0.523 104 T N 0.710 115.293 114.554 0.048 0.000 2.939 104 T HA -0.012 5.042 4.350 1.173 0.000 0.254 104 T C 1.451 176.180 174.700 0.048 0.000 1.041 104 T CA 0.172 62.320 62.100 0.080 0.000 1.142 104 T CB 0.057 68.971 68.868 0.077 0.000 0.874 104 T HN 0.094 nan 8.240 nan 0.000 0.452 105 L N 1.420 122.648 121.223 0.008 0.000 2.131 105 L HA 0.110 5.153 4.340 1.173 0.000 0.206 105 L C 2.454 179.302 176.870 -0.037 0.000 1.087 105 L CA 1.255 56.102 54.840 0.011 0.000 0.767 105 L CB -1.012 41.053 42.059 0.009 0.000 0.917 105 L HN 0.132 nan 8.230 nan 0.000 0.441 106 V N -1.206 118.604 119.914 -0.173 0.000 2.427 106 V HA -0.279 4.545 4.120 1.173 0.000 0.248 106 V C 2.299 178.352 176.094 -0.068 0.000 1.051 106 V CA 1.533 63.718 62.300 -0.192 0.000 1.048 106 V CB -0.812 30.795 31.823 -0.359 0.000 0.666 106 V HN 0.516 nan 8.190 nan 0.000 0.456 107 H N -0.262 118.805 119.070 -0.005 0.000 2.395 107 H HA -0.001 5.270 4.556 1.191 0.000 0.299 107 H C 2.032 177.362 175.328 0.004 0.000 1.070 107 H CA 1.021 57.075 56.048 0.010 0.000 1.356 107 H CB 0.318 30.090 29.762 0.017 0.000 1.401 107 H HN 0.387 nan 8.280 nan 0.000 0.524 108 E N 0.787 121.056 120.200 0.115 0.000 2.489 108 E HA 0.119 5.172 4.350 1.173 0.000 0.193 108 E C 0.695 177.312 176.600 0.029 0.000 1.057 108 E CA -0.096 56.342 56.400 0.064 0.000 0.866 108 E CB 0.396 30.132 29.700 0.061 0.000 0.916 108 E HN 0.343 nan 8.360 nan 0.000 0.500 109 A N 0.000 122.828 122.820 0.013 0.000 2.254 109 A HA 0.000 5.024 4.320 1.173 0.000 0.244 109 A CA 0.000 52.003 52.037 -0.057 0.000 0.836 109 A CB 0.000 18.957 19.000 -0.072 0.000 0.831 109 A HN 0.000 nan 8.150 nan 0.000 0.486