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 2otl_1_Q DATA FIRST_RESID 1 DATA SEQUENCE PSSNGPLEGT RGKLKNKPRD RGTSPPQRAV EEFDDGEKVH LKIDPSVPNG DATA SEQUENCE RFHPRFDGQT GTVEGKQGDA YKVDIVDGGK EKTIIVTAAH LRRQE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.298 177.300 -0.003 0.000 1.155 1 P CA 0.000 63.099 63.100 -0.003 0.000 0.800 1 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 2 S N -0.761 114.937 115.700 -0.004 0.000 2.489 2 S HA 0.264 4.734 4.470 -0.000 0.000 0.228 2 S C 0.736 175.334 174.600 -0.004 0.000 0.995 2 S CA 0.919 59.117 58.200 -0.004 0.000 0.934 2 S CB -0.300 62.897 63.200 -0.005 0.000 0.771 2 S HN 0.794 nan 8.310 nan 0.000 0.522 3 S N 0.059 115.756 115.700 -0.005 0.000 2.625 3 S HA 0.597 5.067 4.470 -0.000 0.000 0.271 3 S C -0.705 173.893 174.600 -0.003 0.000 1.161 3 S CA -0.889 57.308 58.200 -0.005 0.000 0.820 3 S CB 1.228 64.424 63.200 -0.007 0.000 1.137 3 S HN 0.069 nan 8.310 nan 0.000 0.470 4 N N -0.058 118.642 118.700 -0.001 0.000 2.365 4 N HA 0.313 5.053 4.740 -0.000 0.000 0.257 4 N C 0.272 175.788 175.510 0.009 0.000 1.287 4 N CA 0.096 53.149 53.050 0.005 0.000 0.882 4 N CB 0.583 39.075 38.487 0.007 0.000 1.250 4 N HN 0.910 nan 8.380 nan 0.000 0.507 5 G N 0.515 109.313 108.800 -0.004 0.000 2.606 5 G HA2 0.199 4.159 3.960 -0.000 0.000 0.252 5 G HA3 0.199 4.159 3.960 -0.000 0.000 0.252 5 G C -1.338 173.546 174.900 -0.027 0.000 1.206 5 G CA -0.792 44.300 45.100 -0.013 0.000 0.861 5 G HN 0.077 nan 8.290 nan 0.000 0.561 6 P HA -0.045 nan 4.420 nan 0.000 0.218 6 P C 1.417 178.571 177.300 -0.242 0.000 1.148 6 P CA 0.827 63.804 63.100 -0.204 0.000 0.822 6 P CB 0.144 31.678 31.700 -0.277 0.000 0.784 7 L N -0.956 120.175 121.223 -0.153 0.000 2.653 7 L HA 0.123 4.463 4.340 -0.000 0.000 0.232 7 L C 1.081 177.902 176.870 -0.082 0.000 1.169 7 L CA -0.192 54.570 54.840 -0.129 0.000 0.951 7 L CB -0.572 41.423 42.059 -0.107 0.000 1.181 7 L HN 0.032 nan 8.230 nan 0.000 0.460 8 E N 1.792 121.955 120.200 -0.063 0.000 2.324 8 E HA 0.083 4.433 4.350 -0.000 0.000 0.271 8 E C 0.865 177.446 176.600 -0.031 0.000 1.028 8 E CA 0.734 57.112 56.400 -0.036 0.000 0.890 8 E CB 0.946 30.634 29.700 -0.020 0.000 1.004 8 E HN 0.379 nan 8.360 nan 0.000 0.431 9 G N 3.896 112.680 108.800 -0.027 0.000 2.176 9 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.252 9 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.252 9 G C 0.591 175.475 174.900 -0.026 0.000 1.024 9 G CA 0.829 45.916 45.100 -0.020 0.000 0.755 9 G HN 0.680 nan 8.290 nan 0.000 0.507 10 T N -3.114 111.417 114.554 -0.038 0.000 3.129 10 T HA 0.335 4.685 4.350 -0.000 0.000 0.267 10 T C 1.713 176.391 174.700 -0.037 0.000 1.018 10 T CA 0.700 62.773 62.100 -0.045 0.000 0.903 10 T CB 0.335 69.158 68.868 -0.076 0.000 1.067 10 T HN 0.388 nan 8.240 nan 0.000 0.549 11 R N 1.228 121.711 120.500 -0.028 0.000 2.113 11 R HA -0.104 4.235 4.340 -0.000 0.000 0.244 11 R C 2.303 178.592 176.300 -0.018 0.000 1.142 11 R CA 2.148 58.235 56.100 -0.023 0.000 0.953 11 R CB -1.025 29.265 30.300 -0.017 0.000 0.860 11 R HN 0.543 nan 8.270 nan 0.000 0.438 12 G N 1.412 110.203 108.800 -0.014 0.000 2.556 12 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.215 12 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.215 12 G C 1.226 176.121 174.900 -0.008 0.000 1.258 12 G CA 1.094 46.189 45.100 -0.008 0.000 0.811 12 G HN 0.484 nan 8.290 nan 0.000 0.557 13 K N 0.287 120.683 120.400 -0.007 0.000 2.173 13 K HA -0.029 4.291 4.320 -0.000 0.000 0.207 13 K C 1.789 178.380 176.600 -0.015 0.000 1.046 13 K CA 1.321 57.606 56.287 -0.004 0.000 0.929 13 K CB -0.436 32.065 32.500 0.002 0.000 0.720 13 K HN 0.355 nan 8.250 nan 0.000 0.453 14 L N 0.760 121.964 121.223 -0.032 0.000 2.728 14 L HA 0.250 4.590 4.340 -0.000 0.000 0.235 14 L C 0.278 177.132 176.870 -0.027 0.000 1.197 14 L CA -0.365 54.449 54.840 -0.044 0.000 0.992 14 L CB 0.017 42.031 42.059 -0.074 0.000 1.263 14 L HN 0.179 nan 8.230 nan 0.000 0.484 15 K N 0.486 120.877 120.400 -0.015 0.000 2.385 15 K HA 0.382 4.702 4.320 -0.000 0.000 0.248 15 K C -0.816 175.784 176.600 -0.001 0.000 0.955 15 K CA -0.644 55.637 56.287 -0.009 0.000 0.816 15 K CB 2.132 34.626 32.500 -0.010 0.000 1.250 15 K HN -0.021 nan 8.250 nan 0.000 0.434 16 N N 1.361 120.061 118.700 0.001 0.000 2.466 16 N HA 0.200 4.940 4.740 -0.000 0.000 0.294 16 N C -1.285 174.227 175.510 0.003 0.000 1.129 16 N CA -0.744 52.309 53.050 0.005 0.000 0.931 16 N CB 1.136 39.627 38.487 0.006 0.000 1.193 16 N HN 0.246 nan 8.380 nan 0.000 0.500 17 K N 1.937 122.340 120.400 0.005 0.000 2.350 17 K HA 0.123 4.443 4.320 -0.000 0.000 0.279 17 K C -1.707 174.895 176.600 0.003 0.000 1.027 17 K CA -1.503 54.786 56.287 0.003 0.000 0.969 17 K CB 0.664 33.167 32.500 0.004 0.000 0.954 17 K HN 0.302 nan 8.250 nan 0.000 0.474 18 P HA -0.266 nan 4.420 nan 0.000 0.219 18 P C 0.412 177.713 177.300 0.002 0.000 1.151 18 P CA 1.535 64.636 63.100 0.001 0.000 0.850 18 P CB 0.232 31.933 31.700 0.001 0.000 0.784 19 R N -1.303 119.199 120.500 0.003 0.000 2.200 19 R HA -0.014 4.326 4.340 -0.000 0.000 0.208 19 R C 0.780 177.082 176.300 0.004 0.000 1.033 19 R CA 0.927 57.029 56.100 0.003 0.000 1.000 19 R CB -0.279 30.023 30.300 0.003 0.000 0.906 19 R HN 0.220 nan 8.270 nan 0.000 0.462 20 D N 0.028 120.431 120.400 0.005 0.000 2.319 20 D HA 0.033 4.673 4.640 -0.000 0.000 0.230 20 D C 0.325 176.629 176.300 0.006 0.000 1.094 20 D CA 0.099 54.103 54.000 0.007 0.000 0.856 20 D CB 0.228 41.033 40.800 0.009 0.000 0.915 20 D HN -0.038 nan 8.370 nan 0.000 0.517 21 R N 0.513 121.015 120.500 0.005 0.000 2.944 21 R HA 0.310 4.649 4.340 -0.000 0.000 0.279 21 R C 0.995 177.298 176.300 0.004 0.000 1.048 21 R CA 0.896 56.998 56.100 0.004 0.000 1.196 21 R CB -0.002 30.299 30.300 0.002 0.000 1.134 21 R HN 0.256 nan 8.270 nan 0.000 0.525 22 G N 0.239 109.041 108.800 0.003 0.000 2.915 22 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.337 22 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.337 22 G C -0.619 174.283 174.900 0.004 0.000 1.477 22 G CA -0.249 44.853 45.100 0.003 0.000 0.916 22 G HN 0.626 nan 8.290 nan 0.000 0.550 23 T N 1.682 116.238 114.554 0.003 0.000 2.765 23 T HA 0.332 4.682 4.350 -0.000 0.000 0.275 23 T C 1.125 175.826 174.700 0.001 0.000 1.007 23 T CA 0.902 63.003 62.100 0.003 0.000 1.175 23 T CB 0.165 69.035 68.868 0.003 0.000 0.993 23 T HN 0.926 nan 8.240 nan 0.000 0.510 24 S N 4.703 120.402 115.700 -0.001 0.000 2.603 24 S HA 0.291 4.761 4.470 -0.000 0.000 0.268 24 S C -1.832 172.766 174.600 -0.003 0.000 1.317 24 S CA -1.126 57.072 58.200 -0.003 0.000 1.012 24 S CB 0.223 63.416 63.200 -0.011 0.000 0.926 24 S HN 0.510 nan 8.310 nan 0.000 0.539 25 P HA 0.201 nan 4.420 nan 0.000 0.268 25 P C -1.998 175.302 177.300 -0.001 0.000 1.205 25 P CA -0.987 62.113 63.100 0.000 0.000 0.771 25 P CB 0.041 31.742 31.700 0.002 0.000 0.858 26 P HA -0.110 nan 4.420 nan 0.000 0.225 26 P C 1.469 178.769 177.300 0.001 0.000 1.156 26 P CA 0.651 63.752 63.100 0.001 0.000 0.787 26 P CB 0.162 31.863 31.700 0.002 0.000 0.802 27 Q N 1.366 121.165 119.800 -0.001 0.000 2.112 27 Q HA -0.218 4.122 4.340 -0.000 0.000 0.206 27 Q C 2.118 178.114 176.000 -0.006 0.000 0.987 27 Q CA 1.903 57.702 55.803 -0.006 0.000 0.858 27 Q CB -0.424 28.310 28.738 -0.006 0.000 0.905 27 Q HN 0.277 nan 8.270 nan 0.000 0.420 28 R N -1.277 119.227 120.500 0.007 0.000 2.276 28 R HA 0.269 4.609 4.340 -0.000 0.000 0.196 28 R C 1.645 177.972 176.300 0.044 0.000 0.961 28 R CA 0.749 56.864 56.100 0.027 0.000 1.024 28 R CB -0.080 30.244 30.300 0.041 0.000 0.940 28 R HN 0.171 nan 8.270 nan 0.000 0.480 29 A N 1.008 123.843 122.820 0.025 0.000 2.169 29 A HA 0.154 4.474 4.320 -0.000 0.000 0.212 29 A C 1.586 179.207 177.584 0.062 0.000 1.153 29 A CA 0.359 52.417 52.037 0.034 0.000 0.756 29 A CB 0.379 19.385 19.000 0.010 0.000 0.813 29 A HN 0.169 nan 8.150 nan 0.000 0.471 30 V N -0.483 119.455 119.914 0.040 0.000 3.556 30 V HA 0.079 4.199 4.120 -0.000 0.000 0.287 30 V C 0.524 176.621 176.094 0.003 0.000 1.422 30 V CA 0.082 62.403 62.300 0.036 0.000 1.038 30 V CB -0.129 31.701 31.823 0.012 0.000 0.850 30 V HN 0.519 nan 8.190 nan 0.000 0.437 31 E N 2.279 122.451 120.200 -0.048 0.000 2.568 31 E HA -0.072 4.278 4.350 -0.000 0.000 0.262 31 E C -0.004 176.382 176.600 -0.357 0.000 0.961 31 E CA 0.639 56.894 56.400 -0.241 0.000 0.945 31 E CB 0.324 29.826 29.700 -0.332 0.000 0.924 31 E HN 0.314 nan 8.360 nan 0.000 0.467 32 E N 3.389 123.342 120.200 -0.412 0.000 2.175 32 E HA 0.300 4.650 4.350 -0.000 0.000 0.278 32 E C -0.792 175.489 176.600 -0.531 0.000 0.969 32 E CA -0.412 55.845 56.400 -0.238 0.000 0.796 32 E CB 0.744 30.404 29.700 -0.066 0.000 1.104 32 E HN 0.362 nan 8.360 nan 0.000 0.395 33 F N 1.111 121.106 119.950 0.076 0.000 2.532 33 F HA 0.299 4.826 4.527 -0.000 0.000 0.321 33 F C 0.685 176.538 175.800 0.089 0.000 1.089 33 F CA -0.927 57.031 58.000 -0.069 0.000 0.926 33 F CB 1.636 40.384 39.000 -0.420 0.000 1.168 33 F HN 0.110 nan 8.300 nan 0.000 0.459 34 D N 1.046 121.570 120.400 0.207 0.000 2.229 34 D HA 0.167 4.807 4.640 -0.000 0.000 0.249 34 D C -0.905 175.471 176.300 0.128 0.000 1.027 34 D CA -0.445 53.644 54.000 0.148 0.000 0.923 34 D CB 1.278 42.127 40.800 0.081 0.000 1.174 34 D HN 0.395 nan 8.370 nan 0.000 0.443 35 D N -0.196 120.266 120.400 0.104 0.000 2.488 35 D HA 0.310 4.950 4.640 -0.000 0.000 0.238 35 D C 1.515 177.837 176.300 0.037 0.000 1.138 35 D CA 0.893 54.936 54.000 0.071 0.000 0.873 35 D CB 0.711 41.544 40.800 0.054 0.000 1.183 35 D HN 0.677 nan 8.370 nan 0.000 0.458 36 G N 2.030 110.839 108.800 0.015 0.000 2.258 36 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.233 36 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.233 36 G C 0.260 175.149 174.900 -0.019 0.000 1.006 36 G CA -0.239 44.859 45.100 -0.005 0.000 0.620 36 G HN 0.535 nan 8.290 nan 0.000 0.511 37 E N 1.416 121.610 120.200 -0.010 0.000 2.373 37 E HA 0.319 4.669 4.350 -0.000 0.000 0.267 37 E C 0.061 176.602 176.600 -0.098 0.000 1.032 37 E CA -0.109 56.274 56.400 -0.028 0.000 0.889 37 E CB 0.544 30.262 29.700 0.030 0.000 0.984 37 E HN 0.066 nan 8.360 nan 0.000 0.425 38 K N 2.170 122.498 120.400 -0.120 0.000 2.234 38 K HA 0.246 4.566 4.320 -0.000 0.000 0.282 38 K C -0.280 176.147 176.600 -0.288 0.000 1.039 38 K CA -0.311 55.863 56.287 -0.189 0.000 0.928 38 K CB 1.097 33.492 32.500 -0.174 0.000 1.039 38 K HN 0.356 nan 8.250 nan 0.000 0.470 39 V N -0.201 119.502 119.914 -0.352 0.000 2.876 39 V HA 0.433 4.553 4.120 -0.000 0.000 0.312 39 V C -0.597 175.284 176.094 -0.355 0.000 1.085 39 V CA -1.101 60.940 62.300 -0.432 0.000 0.945 39 V CB 1.593 33.060 31.823 -0.592 0.000 1.017 39 V HN 0.747 nan 8.190 nan 0.000 0.428 40 H N 3.221 122.201 119.070 -0.150 0.000 2.604 40 H HA 0.591 5.147 4.556 -0.000 0.000 0.306 40 H C -0.831 174.447 175.328 -0.084 0.000 1.075 40 H CA -0.527 55.465 56.048 -0.093 0.000 1.357 40 H CB 1.538 31.279 29.762 -0.035 0.000 1.426 40 H HN 0.504 nan 8.280 nan 0.000 0.470 41 L N 4.439 125.671 121.223 0.015 0.000 2.278 41 L HA 0.239 4.579 4.340 -0.000 0.000 0.287 41 L C -0.114 176.889 176.870 0.222 0.000 1.072 41 L CA 0.004 54.813 54.840 -0.052 0.000 0.819 41 L CB 0.291 42.037 42.059 -0.523 0.000 1.176 41 L HN 0.482 nan 8.230 nan 0.000 0.435 42 K N 4.462 125.110 120.400 0.414 0.000 2.619 42 K HA 0.440 4.760 4.320 -0.000 0.000 0.251 42 K C -1.047 175.789 176.600 0.394 0.000 0.987 42 K CA -0.327 56.191 56.287 0.385 0.000 0.844 42 K CB 0.752 33.372 32.500 0.199 0.000 1.237 42 K HN 0.394 nan 8.250 nan 0.000 0.447 43 I N 2.968 123.680 120.570 0.237 0.000 2.618 43 I HA 0.018 4.188 4.170 -0.000 0.000 0.284 43 I C 0.352 176.600 176.117 0.219 0.000 1.146 43 I CA 0.166 61.517 61.300 0.084 0.000 1.425 43 I CB 0.553 38.334 38.000 -0.365 0.000 1.383 43 I HN 0.593 nan 8.210 nan 0.000 0.562 44 D N 9.317 129.966 120.400 0.414 0.000 2.339 44 D HA 0.164 4.804 4.640 -0.000 0.000 0.241 44 D C -1.709 174.666 176.300 0.124 0.000 1.183 44 D CA -2.009 52.085 54.000 0.156 0.000 0.859 44 D CB 1.730 42.537 40.800 0.011 0.000 1.067 44 D HN 0.204 nan 8.370 nan 0.000 0.484 45 P HA -0.085 nan 4.420 nan 0.000 0.220 45 P C 0.889 178.206 177.300 0.028 0.000 1.144 45 P CA 0.868 63.985 63.100 0.027 0.000 0.800 45 P CB 0.412 32.120 31.700 0.013 0.000 0.772 46 S N -1.663 114.056 115.700 0.032 0.000 2.501 46 S HA 0.050 4.520 4.470 -0.000 0.000 0.220 46 S C 0.799 175.416 174.600 0.029 0.000 0.997 46 S CA 0.233 58.446 58.200 0.022 0.000 0.919 46 S CB -0.023 63.184 63.200 0.011 0.000 0.778 46 S HN -0.075 nan 8.310 nan 0.000 0.523 47 V N 3.842 123.789 119.914 0.054 0.000 2.318 47 V HA 0.213 4.333 4.120 -0.000 0.000 0.271 47 V C -1.761 174.414 176.094 0.135 0.000 1.030 47 V CA -1.607 60.733 62.300 0.068 0.000 0.844 47 V CB 1.006 32.815 31.823 -0.023 0.000 1.015 47 V HN 0.123 nan 8.190 nan 0.000 0.460 48 P HA -0.084 nan 4.420 nan 0.000 0.214 48 P C 0.484 177.821 177.300 0.062 0.000 1.163 48 P CA 1.114 64.243 63.100 0.048 0.000 0.883 48 P CB 0.165 31.881 31.700 0.027 0.000 0.788 49 N N -1.194 117.563 118.700 0.095 0.000 2.347 49 N HA 0.228 4.968 4.740 -0.000 0.000 0.253 49 N C 1.482 177.114 175.510 0.204 0.000 1.274 49 N CA 0.960 54.073 53.050 0.104 0.000 0.941 49 N CB -0.531 38.008 38.487 0.085 0.000 1.200 49 N HN 0.201 nan 8.380 nan 0.000 0.514 50 G N -0.426 108.463 108.800 0.147 0.000 2.196 50 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.268 50 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.268 50 G C 0.230 175.173 174.900 0.072 0.000 0.975 50 G CA 0.384 45.607 45.100 0.205 0.000 0.648 50 G HN 0.564 nan 8.290 nan 0.000 0.538 51 R N -0.492 119.881 120.500 -0.211 0.000 2.774 51 R HA 0.533 4.873 4.340 -0.000 0.000 0.269 51 R C 0.751 176.926 176.300 -0.208 0.000 1.068 51 R CA 0.581 56.345 56.100 -0.559 0.000 1.180 51 R CB 0.153 30.119 30.300 -0.558 0.000 1.077 51 R HN 0.456 nan 8.270 nan 0.000 0.513 52 F N -2.383 117.512 119.950 -0.092 0.000 2.631 52 F HA 0.345 4.872 4.527 -0.000 0.000 0.350 52 F C 0.315 176.151 175.800 0.061 0.000 1.080 52 F CA -1.417 56.625 58.000 0.070 0.000 1.026 52 F CB 0.223 39.324 39.000 0.168 0.000 1.347 52 F HN 0.282 nan 8.300 nan 0.000 0.501 53 H N 2.144 121.389 119.070 0.293 0.000 2.929 53 H HA 0.180 4.736 4.556 -0.000 0.000 0.317 53 H C -1.926 173.352 175.328 -0.084 0.000 1.031 53 H CA -1.646 54.374 56.048 -0.046 0.000 1.466 53 H CB 1.490 31.101 29.762 -0.252 0.000 1.482 53 H HN 0.280 nan 8.280 nan 0.000 0.561 54 P HA -0.214 nan 4.420 nan 0.000 0.218 54 P C 1.380 178.726 177.300 0.078 0.000 1.152 54 P CA 1.677 64.726 63.100 -0.084 0.000 0.857 54 P CB 0.117 31.698 31.700 -0.199 0.000 0.787 55 R N -2.030 118.519 120.500 0.081 0.000 2.211 55 R HA -0.132 4.208 4.340 -0.000 0.000 0.240 55 R C 1.361 177.673 176.300 0.020 0.000 1.144 55 R CA 1.045 57.097 56.100 -0.079 0.000 0.992 55 R CB -0.598 29.488 30.300 -0.358 0.000 0.869 55 R HN 0.267 nan 8.270 nan 0.000 0.462 56 F N 0.472 120.583 119.950 0.269 0.000 2.797 56 F HA 0.122 4.649 4.527 0.000 0.000 0.302 56 F C 0.556 176.460 175.800 0.174 0.000 1.130 56 F CA -0.941 57.153 58.000 0.157 0.000 1.387 56 F CB -0.405 38.633 39.000 0.064 0.000 1.107 56 F HN -0.232 nan 8.300 nan 0.000 0.577 57 D N 0.175 120.869 120.400 0.490 0.000 2.493 57 D HA 0.341 4.981 4.640 -0.000 0.000 0.240 57 D C 1.441 177.865 176.300 0.207 0.000 1.142 57 D CA 1.590 55.826 54.000 0.395 0.000 0.872 57 D CB 0.907 41.863 40.800 0.261 0.000 1.173 57 D HN 0.408 nan 8.370 nan 0.000 0.467 58 G N 2.478 111.365 108.800 0.146 0.000 2.259 58 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 58 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 58 G C 0.489 175.423 174.900 0.058 0.000 1.001 58 G CA -0.333 44.815 45.100 0.079 0.000 0.627 58 G HN 0.499 nan 8.290 nan 0.000 0.501 59 Q N 0.806 120.633 119.800 0.044 0.000 2.474 59 Q HA 0.461 4.801 4.340 -0.000 0.000 0.256 59 Q C -0.287 175.713 176.000 -0.000 0.000 1.048 59 Q CA 1.043 56.840 55.803 -0.010 0.000 0.922 59 Q CB 0.665 29.344 28.738 -0.098 0.000 1.288 59 Q HN 0.308 nan 8.270 nan 0.000 0.484 60 T N 1.331 115.875 114.554 -0.016 0.000 3.038 60 T HA 0.474 4.823 4.350 -0.000 0.000 0.344 60 T C 0.030 174.666 174.700 -0.107 0.000 1.054 60 T CA -0.514 61.574 62.100 -0.020 0.000 1.092 60 T CB 0.990 69.894 68.868 0.061 0.000 1.031 60 T HN 0.636 nan 8.240 nan 0.000 0.482 61 G N 1.310 110.011 108.800 -0.165 0.000 2.606 61 G HA2 0.675 4.635 3.960 -0.000 0.000 0.262 61 G HA3 0.675 4.635 3.960 -0.000 0.000 0.262 61 G C -0.756 174.046 174.900 -0.164 0.000 1.394 61 G CA -0.567 44.432 45.100 -0.169 0.000 1.044 61 G HN 0.494 nan 8.290 nan 0.000 0.553 62 T N 0.090 114.559 114.554 -0.141 0.000 2.841 62 T HA 0.394 4.744 4.350 -0.000 0.000 0.285 62 T C -0.220 174.421 174.700 -0.098 0.000 0.991 62 T CA -0.250 61.782 62.100 -0.115 0.000 0.966 62 T CB 1.687 70.507 68.868 -0.080 0.000 0.962 62 T HN 0.319 nan 8.240 nan 0.000 0.438 63 V N 4.210 124.067 119.914 -0.094 0.000 2.485 63 V HA 0.131 4.251 4.120 -0.000 0.000 0.287 63 V C 0.753 176.855 176.094 0.014 0.000 1.022 63 V CA 0.360 62.640 62.300 -0.033 0.000 1.067 63 V CB 0.402 32.219 31.823 -0.009 0.000 0.967 63 V HN 0.827 nan 8.190 nan 0.000 0.479 64 E N 3.876 124.093 120.200 0.028 0.000 3.157 64 E HA 0.447 4.797 4.350 -0.000 0.000 0.203 64 E C 0.495 177.119 176.600 0.040 0.000 0.982 64 E CA 0.438 56.852 56.400 0.024 0.000 1.217 64 E CB 1.121 30.820 29.700 -0.002 0.000 1.123 64 E HN 0.978 nan 8.360 nan 0.000 0.457 65 G N 1.603 110.449 108.800 0.077 0.000 2.371 65 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.663 65 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.663 65 G C -1.024 173.915 174.900 0.066 0.000 1.311 65 G CA -0.631 44.506 45.100 0.061 0.000 0.985 65 G HN 0.133 nan 8.290 nan 0.000 0.566 66 K N -1.400 118.998 120.400 -0.003 0.000 2.466 66 K HA 0.831 5.151 4.320 -0.000 0.000 0.260 66 K C -0.718 175.847 176.600 -0.058 0.000 1.011 66 K CA -1.071 55.170 56.287 -0.076 0.000 0.871 66 K CB 2.277 34.608 32.500 -0.283 0.000 1.404 66 K HN 0.665 nan 8.250 nan 0.000 0.450 67 Q N 0.449 120.210 119.800 -0.065 0.000 2.414 67 Q HA 0.370 4.710 4.340 -0.000 0.000 0.256 67 Q C -0.088 175.886 176.000 -0.044 0.000 0.974 67 Q CA 0.322 56.105 55.803 -0.034 0.000 0.723 67 Q CB 1.175 29.911 28.738 -0.004 0.000 1.281 67 Q HN 0.989 nan 8.270 nan 0.000 0.470 68 G N 3.325 112.095 108.800 -0.049 0.000 2.531 68 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.274 68 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.274 68 G C 0.212 175.062 174.900 -0.082 0.000 1.159 68 G CA 0.346 45.419 45.100 -0.045 0.000 0.969 68 G HN 0.651 nan 8.290 nan 0.000 0.554 69 D N 1.530 121.891 120.400 -0.065 0.000 2.271 69 D HA 0.414 5.054 4.640 -0.000 0.000 0.206 69 D C 1.717 177.933 176.300 -0.139 0.000 0.967 69 D CA 1.125 55.070 54.000 -0.092 0.000 0.867 69 D CB -0.291 40.495 40.800 -0.023 0.000 0.960 69 D HN 0.858 nan 8.370 nan 0.000 0.509 70 A N 0.137 122.922 122.820 -0.058 0.000 2.386 70 A HA 0.300 4.620 4.320 -0.000 0.000 0.248 70 A C -0.573 176.963 177.584 -0.079 0.000 1.082 70 A CA -0.066 51.983 52.037 0.020 0.000 0.789 70 A CB 0.076 19.126 19.000 0.082 0.000 1.025 70 A HN 0.002 nan 8.150 nan 0.000 0.490 71 Y N 0.165 120.514 120.300 0.081 0.000 2.403 71 Y HA 0.413 4.963 4.550 -0.000 0.000 0.323 71 Y C 0.624 176.537 175.900 0.022 0.000 1.226 71 Y CA -0.147 57.985 58.100 0.053 0.000 1.235 71 Y CB 1.527 40.013 38.460 0.044 0.000 1.248 71 Y HN 0.499 nan 8.280 nan 0.000 0.489 72 K N 2.259 122.757 120.400 0.163 0.000 2.389 72 K HA 0.493 4.813 4.320 -0.000 0.000 0.261 72 K C -1.539 175.085 176.600 0.039 0.000 1.014 72 K CA -0.495 55.835 56.287 0.072 0.000 0.920 72 K CB 1.264 33.788 32.500 0.041 0.000 1.149 72 K HN 0.317 nan 8.250 nan 0.000 0.444 73 V N 2.849 122.753 119.914 -0.018 0.000 2.398 73 V HA 0.148 4.268 4.120 -0.000 0.000 0.286 73 V C -0.357 175.663 176.094 -0.122 0.000 1.026 73 V CA -0.997 61.250 62.300 -0.088 0.000 0.868 73 V CB 1.500 33.228 31.823 -0.157 0.000 0.982 73 V HN 0.602 nan 8.190 nan 0.000 0.443 74 D N 5.099 125.433 120.400 -0.111 0.000 2.295 74 D HA 0.542 5.182 4.640 -0.000 0.000 0.248 74 D C 0.066 176.273 176.300 -0.154 0.000 1.154 74 D CA 0.163 54.091 54.000 -0.120 0.000 0.857 74 D CB 1.465 42.215 40.800 -0.084 0.000 1.117 74 D HN 0.613 nan 8.370 nan 0.000 0.468 75 I N -1.784 118.667 120.570 -0.198 0.000 3.264 75 I HA 0.718 4.888 4.170 -0.000 0.000 0.309 75 I C -0.936 175.075 176.117 -0.176 0.000 1.099 75 I CA -1.148 60.025 61.300 -0.212 0.000 0.989 75 I CB 1.934 39.739 38.000 -0.326 0.000 1.250 75 I HN -0.057 nan 8.210 nan 0.000 0.478 76 V N 1.873 121.699 119.914 -0.146 0.000 2.447 76 V HA 0.285 4.405 4.120 -0.000 0.000 0.292 76 V C -1.189 174.857 176.094 -0.081 0.000 1.021 76 V CA -0.238 62.001 62.300 -0.100 0.000 0.850 76 V CB 1.171 32.955 31.823 -0.065 0.000 1.005 76 V HN 0.734 nan 8.190 nan 0.000 0.426 77 D N 4.098 124.455 120.400 -0.071 0.000 2.411 77 D HA 0.510 5.150 4.640 -0.000 0.000 0.225 77 D C 0.993 177.303 176.300 0.017 0.000 1.156 77 D CA 1.644 55.646 54.000 0.003 0.000 0.874 77 D CB 1.052 41.888 40.800 0.060 0.000 1.034 77 D HN 0.806 nan 8.370 nan 0.000 0.502 78 G N 3.863 112.674 108.800 0.018 0.000 2.675 78 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.312 78 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.312 78 G C 0.885 175.784 174.900 -0.000 0.000 1.186 78 G CA 0.299 45.407 45.100 0.013 0.000 0.965 78 G HN 0.845 nan 8.290 nan 0.000 0.548 79 G N 0.394 109.193 108.800 -0.002 0.000 3.453 79 G HA2 0.500 4.460 3.960 -0.000 0.000 0.263 79 G HA3 0.500 4.460 3.960 -0.000 0.000 0.263 79 G C 0.351 175.243 174.900 -0.013 0.000 1.060 79 G CA 1.075 46.170 45.100 -0.008 0.000 0.793 79 G HN 0.669 nan 8.290 nan 0.000 0.532 80 K N 1.419 121.810 120.400 -0.014 0.000 2.235 80 K HA 0.339 4.659 4.320 -0.000 0.000 0.266 80 K C -0.385 176.190 176.600 -0.042 0.000 0.980 80 K CA -0.456 55.819 56.287 -0.020 0.000 0.849 80 K CB 1.159 33.655 32.500 -0.007 0.000 1.098 80 K HN 0.097 nan 8.250 nan 0.000 0.445 81 E N 3.376 123.549 120.200 -0.045 0.000 2.360 81 E HA 0.106 4.456 4.350 -0.000 0.000 0.269 81 E C -0.854 175.699 176.600 -0.078 0.000 1.022 81 E CA 0.254 56.615 56.400 -0.065 0.000 0.887 81 E CB 1.071 30.741 29.700 -0.051 0.000 0.990 81 E HN 0.339 nan 8.360 nan 0.000 0.426 82 K N 1.429 121.755 120.400 -0.122 0.000 2.502 82 K HA 0.354 4.674 4.320 -0.000 0.000 0.257 82 K C -1.125 175.382 176.600 -0.155 0.000 0.938 82 K CA -0.705 55.499 56.287 -0.138 0.000 0.819 82 K CB 2.354 34.731 32.500 -0.205 0.000 1.333 82 K HN 0.280 nan 8.250 nan 0.000 0.434 83 T N 2.330 116.820 114.554 -0.108 0.000 2.771 83 T HA 0.487 4.837 4.350 -0.000 0.000 0.281 83 T C -0.244 174.406 174.700 -0.084 0.000 0.982 83 T CA -0.480 61.567 62.100 -0.089 0.000 0.978 83 T CB 0.338 69.180 68.868 -0.042 0.000 0.930 83 T HN 0.305 nan 8.240 nan 0.000 0.447 84 I N 4.292 124.801 120.570 -0.102 0.000 2.389 84 I HA 0.359 4.529 4.170 -0.000 0.000 0.288 84 I C -0.197 175.932 176.117 0.019 0.000 0.999 84 I CA -0.975 60.291 61.300 -0.057 0.000 1.129 84 I CB 1.479 39.376 38.000 -0.172 0.000 1.288 84 I HN 0.372 nan 8.210 nan 0.000 0.444 85 I N 7.356 127.975 120.570 0.082 0.000 2.363 85 I HA 0.266 4.436 4.170 -0.000 0.000 0.292 85 I C -0.050 176.169 176.117 0.170 0.000 1.075 85 I CA 0.097 61.463 61.300 0.109 0.000 1.333 85 I CB 0.822 38.881 38.000 0.099 0.000 1.415 85 I HN 0.255 nan 8.210 nan 0.000 0.502 86 V N 6.632 126.663 119.914 0.195 0.000 2.969 86 V HA 0.474 4.594 4.120 -0.000 0.000 0.304 86 V C 0.127 176.415 176.094 0.323 0.000 1.192 86 V CA -0.424 62.044 62.300 0.281 0.000 0.962 86 V CB 2.590 34.602 31.823 0.314 0.000 1.045 86 V HN 0.915 nan 8.190 nan 0.000 0.428 87 T N 3.361 118.134 114.554 0.364 0.000 2.816 87 T HA 0.614 4.964 4.350 -0.000 0.000 0.282 87 T C 1.393 176.317 174.700 0.373 0.000 0.993 87 T CA 0.248 62.569 62.100 0.368 0.000 0.994 87 T CB 1.483 70.519 68.868 0.281 0.000 1.025 87 T HN 1.504 nan 8.240 nan 0.000 0.529 88 A N 0.996 124.058 122.820 0.405 0.000 1.908 88 A HA 0.143 4.463 4.320 -0.000 0.000 0.218 88 A C 2.700 180.403 177.584 0.198 0.000 1.181 88 A CA 1.947 54.211 52.037 0.379 0.000 0.627 88 A CB -1.662 17.602 19.000 0.441 0.000 0.818 88 A HN 1.349 nan 8.150 nan 0.000 0.445 89 A N -0.871 121.985 122.820 0.060 0.000 2.009 89 A HA -0.243 4.077 4.320 -0.000 0.000 0.222 89 A C 1.666 179.093 177.584 -0.262 0.000 1.175 89 A CA 1.739 53.680 52.037 -0.159 0.000 0.651 89 A CB -0.871 17.928 19.000 -0.336 0.000 0.815 89 A HN 0.723 nan 8.150 nan 0.000 0.459 90 H N -1.630 117.538 119.070 0.163 0.000 2.507 90 H HA 0.484 5.040 4.556 -0.000 0.000 0.294 90 H C -0.520 174.917 175.328 0.181 0.000 1.064 90 H CA -0.006 56.160 56.048 0.198 0.000 1.138 90 H CB -0.195 29.740 29.762 0.288 0.000 1.515 90 H HN 0.330 nan 8.280 nan 0.000 0.547 91 L N 1.135 122.446 121.223 0.147 0.000 2.388 91 L HA 0.557 4.897 4.340 -0.000 0.000 0.264 91 L C -0.192 176.713 176.870 0.058 0.000 0.998 91 L CA -1.057 53.777 54.840 -0.009 0.000 0.817 91 L CB 2.294 44.141 42.059 -0.353 0.000 1.338 91 L HN -0.102 nan 8.230 nan 0.000 0.414 92 R N 1.421 121.939 120.500 0.031 0.000 2.628 92 R HA 0.422 4.762 4.340 -0.000 0.000 0.288 92 R C -0.830 175.506 176.300 0.061 0.000 0.980 92 R CA -0.933 55.246 56.100 0.133 0.000 0.891 92 R CB 2.353 32.758 30.300 0.176 0.000 1.188 92 R HN 0.576 nan 8.270 nan 0.000 0.450 93 R N 1.666 122.266 120.500 0.166 0.000 2.489 93 R HA 0.016 4.356 4.340 -0.000 0.000 0.287 93 R C -0.061 176.224 176.300 -0.026 0.000 1.053 93 R CA 0.114 56.267 56.100 0.089 0.000 1.036 93 R CB 0.708 31.114 30.300 0.176 0.000 0.966 93 R HN 0.513 nan 8.270 nan 0.000 0.432 94 Q N 3.280 122.955 119.800 -0.208 0.000 2.332 94 Q HA 0.014 4.354 4.340 -0.000 0.000 0.263 94 Q C -0.742 175.239 176.000 -0.032 0.000 0.979 94 Q CA 0.192 55.849 55.803 -0.243 0.000 0.885 94 Q CB 0.609 29.098 28.738 -0.415 0.000 1.218 94 Q HN 0.760 nan 8.270 nan 0.000 0.405 95 E N 0.000 120.234 120.200 0.057 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.429 56.400 0.049 0.000 0.976 95 E CB 0.000 29.712 29.700 0.021 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440