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 2j6b_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLYILNSAIL PLKPGEEYTV KAKEITIQEA KELVTKEQFT SAIGHQATAE DATA SEQUENCE LLSSILGVNV PMNRVQIKVT HGDRILAFML KQRLPEGVVV KTTEELEKIG DATA SEQUENCE YELWLFEIQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.180 176.300 -0.200 0.000 1.140 1 M CA 0.000 55.187 55.300 -0.188 0.000 0.988 1 M CB 0.000 32.368 32.600 -0.387 0.000 1.302 2 L N 5.101 126.205 121.223 -0.199 0.000 2.265 2 L HA 0.666 5.007 4.340 0.003 0.000 0.288 2 L C -1.919 174.840 176.870 -0.185 0.000 1.058 2 L CA 0.263 55.056 54.840 -0.079 0.000 0.809 2 L CB 0.414 42.486 42.059 0.021 0.000 1.179 2 L HN 0.681 nan 8.230 nan 0.000 0.429 3 Y N 5.088 125.434 120.300 0.076 0.000 2.409 3 Y HA 0.570 5.121 4.550 0.002 0.000 0.339 3 Y C -0.014 175.906 175.900 0.034 0.000 1.033 3 Y CA -0.631 57.512 58.100 0.072 0.000 1.094 3 Y CB 1.559 40.047 38.460 0.048 0.000 1.210 3 Y HN 0.397 nan 8.280 nan 0.000 0.456 4 I N 4.950 125.625 120.570 0.176 0.000 2.330 4 I HA 0.357 4.529 4.170 0.003 0.000 0.289 4 I C -0.817 175.340 176.117 0.065 0.000 1.001 4 I CA -0.348 60.978 61.300 0.044 0.000 1.193 4 I CB 0.706 38.648 38.000 -0.097 0.000 1.345 4 I HN 0.350 nan 8.210 nan 0.000 0.461 5 L N 5.315 126.570 121.223 0.053 0.000 2.333 5 L HA 0.401 4.742 4.340 0.003 0.000 0.269 5 L C 0.632 177.545 176.870 0.072 0.000 1.010 5 L CA -0.734 54.136 54.840 0.050 0.000 0.818 5 L CB 1.873 43.963 42.059 0.051 0.000 1.306 5 L HN 0.610 nan 8.230 nan 0.000 0.430 6 N N -0.743 117.998 118.700 0.068 0.000 2.322 6 N HA 0.003 4.745 4.740 0.003 0.000 0.194 6 N C -0.149 175.515 175.510 0.255 0.000 1.126 6 N CA -0.151 52.983 53.050 0.139 0.000 0.845 6 N CB 0.433 38.955 38.487 0.057 0.000 0.976 6 N HN 0.592 nan 8.380 nan 0.000 0.475 7 S N -2.327 113.475 115.700 0.171 0.000 2.625 7 S HA 0.668 5.140 4.470 0.003 0.000 0.271 7 S C -0.506 174.155 174.600 0.102 0.000 1.161 7 S CA -0.762 57.524 58.200 0.143 0.000 0.820 7 S CB 0.975 64.244 63.200 0.116 0.000 1.137 7 S HN 0.142 nan 8.310 nan 0.000 0.470 8 A N 0.970 123.838 122.820 0.081 0.000 2.916 8 A HA 0.436 4.758 4.320 0.003 0.000 0.254 8 A C 0.130 177.834 177.584 0.201 0.000 1.544 8 A CA -0.233 51.886 52.037 0.137 0.000 1.224 8 A CB -1.285 17.748 19.000 0.054 0.000 1.012 8 A HN 0.585 nan 8.150 nan 0.000 0.636 9 I N -0.398 120.262 120.570 0.149 0.000 2.638 9 I HA 0.170 4.342 4.170 0.003 0.000 0.286 9 I C 0.123 176.313 176.117 0.121 0.000 1.088 9 I CA -0.931 60.423 61.300 0.089 0.000 1.397 9 I CB 1.154 39.177 38.000 0.038 0.000 1.414 9 I HN 0.228 nan 8.210 nan 0.000 0.566 10 L N 8.523 129.751 121.223 0.007 0.000 2.457 10 L HA 0.492 4.833 4.340 0.003 0.000 0.252 10 L C -2.263 174.550 176.870 -0.095 0.000 1.132 10 L CA -1.481 53.326 54.840 -0.055 0.000 0.938 10 L CB 0.828 42.785 42.059 -0.170 0.000 1.246 10 L HN 0.310 nan 8.230 nan 0.000 0.476 11 P HA 0.172 nan 4.420 nan 0.000 0.231 11 P C -0.391 176.817 177.300 -0.153 0.000 1.811 11 P CA -0.146 62.887 63.100 -0.112 0.000 1.051 11 P CB 0.018 31.648 31.700 -0.116 0.000 1.951 12 L N 1.517 122.635 121.223 -0.174 0.000 2.426 12 L HA 0.208 4.550 4.340 0.003 0.000 0.271 12 L C 1.272 178.086 176.870 -0.093 0.000 1.169 12 L CA -0.335 54.347 54.840 -0.263 0.000 0.836 12 L CB 0.491 42.328 42.059 -0.370 0.000 1.112 12 L HN 0.162 nan 8.230 nan 0.000 0.465 13 K N 5.194 125.571 120.400 -0.037 0.000 2.416 13 K HA 0.183 4.505 4.320 0.003 0.000 0.283 13 K C -2.133 174.579 176.600 0.187 0.000 1.037 13 K CA -1.335 55.000 56.287 0.080 0.000 0.995 13 K CB 0.653 33.215 32.500 0.103 0.000 0.938 13 K HN 0.271 nan 8.250 nan 0.000 0.475 14 P HA 0.084 nan 4.420 nan 0.000 0.272 14 P C 0.298 177.657 177.300 0.097 0.000 1.240 14 P CA 0.224 63.390 63.100 0.109 0.000 0.791 14 P CB 0.732 32.467 31.700 0.058 0.000 0.978 15 G N -0.847 107.989 108.800 0.060 0.000 2.184 15 G HA2 -0.150 3.812 3.960 0.003 0.000 0.206 15 G HA3 -0.150 3.812 3.960 0.003 0.000 0.206 15 G C -0.166 174.718 174.900 -0.027 0.000 0.995 15 G CA 0.286 45.400 45.100 0.023 0.000 0.651 15 G HN 0.844 nan 8.290 nan 0.000 0.511 16 E N 0.026 120.175 120.200 -0.084 0.000 2.392 16 E HA 0.541 4.893 4.350 0.003 0.000 0.279 16 E C -0.973 175.389 176.600 -0.398 0.000 0.964 16 E CA -0.786 55.447 56.400 -0.278 0.000 0.777 16 E CB 1.311 30.764 29.700 -0.412 0.000 1.249 16 E HN 0.252 nan 8.360 nan 0.000 0.449 17 E N 1.365 121.342 120.200 -0.372 0.000 2.248 17 E HA 0.366 4.717 4.350 0.003 0.000 0.272 17 E C -1.225 175.116 176.600 -0.431 0.000 1.008 17 E CA -0.549 55.690 56.400 -0.268 0.000 0.856 17 E CB 1.247 30.880 29.700 -0.112 0.000 1.120 17 E HN 0.310 nan 8.360 nan 0.000 0.397 18 Y N -0.396 119.912 120.300 0.013 0.000 2.545 18 Y HA 0.339 4.891 4.550 0.002 0.000 0.348 18 Y C -0.068 175.835 175.900 0.006 0.000 1.002 18 Y CA -0.861 57.251 58.100 0.020 0.000 1.039 18 Y CB 2.402 40.874 38.460 0.021 0.000 1.271 18 Y HN 0.280 nan 8.280 nan 0.000 0.467 19 T N 2.381 117.049 114.554 0.190 0.000 2.792 19 T HA 0.598 4.950 4.350 0.003 0.000 0.280 19 T C -1.103 173.660 174.700 0.104 0.000 0.990 19 T CA -0.631 61.534 62.100 0.108 0.000 0.960 19 T CB 0.941 69.853 68.868 0.072 0.000 0.939 19 T HN 0.316 nan 8.240 nan 0.000 0.439 20 V N 4.853 124.796 119.914 0.049 0.000 2.487 20 V HA 0.449 4.571 4.120 0.003 0.000 0.298 20 V C -0.189 175.921 176.094 0.027 0.000 1.028 20 V CA -1.097 61.214 62.300 0.018 0.000 0.860 20 V CB 1.739 33.509 31.823 -0.088 0.000 0.991 20 V HN 0.661 nan 8.190 nan 0.000 0.427 21 K N 3.402 123.850 120.400 0.080 0.000 2.172 21 K HA 0.833 5.155 4.320 0.003 0.000 0.276 21 K C -0.243 176.471 176.600 0.190 0.000 1.013 21 K CA -0.194 56.160 56.287 0.111 0.000 0.913 21 K CB 2.069 34.638 32.500 0.114 0.000 1.055 21 K HN 0.808 nan 8.250 nan 0.000 0.461 22 A N 2.930 125.892 122.820 0.237 0.000 2.398 22 A HA 0.604 4.925 4.320 0.003 0.000 0.301 22 A C -0.966 176.902 177.584 0.474 0.000 1.041 22 A CA -0.841 51.474 52.037 0.464 0.000 0.711 22 A CB 1.164 20.402 19.000 0.396 0.000 1.240 22 A HN 0.769 nan 8.150 nan 0.000 0.420 23 K N 1.587 122.263 120.400 0.460 0.000 2.551 23 K HA 0.594 4.916 4.320 0.003 0.000 0.269 23 K C -0.953 175.457 176.600 -0.316 0.000 0.949 23 K CA -0.709 55.644 56.287 0.110 0.000 0.849 23 K CB 1.858 34.373 32.500 0.025 0.000 1.411 23 K HN 0.602 nan 8.250 nan 0.000 0.432 24 E N 2.869 122.486 120.200 -0.972 0.000 2.331 24 E HA 0.337 4.689 4.350 0.003 0.000 0.272 24 E C -0.503 175.784 176.600 -0.522 0.000 1.036 24 E CA -0.774 54.913 56.400 -1.188 0.000 0.864 24 E CB 0.752 29.654 29.700 -1.329 0.000 1.035 24 E HN 0.557 nan 8.360 nan 0.000 0.408 25 I N -0.190 120.147 120.570 -0.389 0.000 3.042 25 I HA 0.508 4.680 4.170 0.003 0.000 0.310 25 I C 0.059 176.076 176.117 -0.166 0.000 1.117 25 I CA -0.998 60.176 61.300 -0.211 0.000 1.003 25 I CB 1.957 39.878 38.000 -0.133 0.000 1.228 25 I HN 0.468 nan 8.210 nan 0.000 0.443 26 T N 0.132 114.619 114.554 -0.111 0.000 2.788 26 T HA 0.411 4.763 4.350 0.003 0.000 0.287 26 T C 1.165 175.841 174.700 -0.041 0.000 1.007 26 T CA -0.498 61.556 62.100 -0.078 0.000 1.005 26 T CB 1.285 70.116 68.868 -0.062 0.000 1.012 26 T HN 0.621 nan 8.240 nan 0.000 0.530 27 I N 0.503 121.065 120.570 -0.013 0.000 2.194 27 I HA -0.220 3.952 4.170 0.003 0.000 0.246 27 I C 2.941 179.057 176.117 -0.002 0.000 1.093 27 I CA 1.774 63.084 61.300 0.017 0.000 1.355 27 I CB -0.459 37.566 38.000 0.041 0.000 1.046 27 I HN 0.708 nan 8.210 nan 0.000 0.413 28 Q N 1.340 121.133 119.800 -0.011 0.000 2.084 28 Q HA -0.226 4.116 4.340 0.003 0.000 0.202 28 Q C 1.917 177.907 176.000 -0.016 0.000 0.978 28 Q CA 1.787 57.583 55.803 -0.012 0.000 0.844 28 Q CB -0.148 28.582 28.738 -0.013 0.000 0.898 28 Q HN 0.479 nan 8.270 nan 0.000 0.426 29 E N -0.419 119.766 120.200 -0.025 0.000 2.077 29 E HA -0.168 4.184 4.350 0.003 0.000 0.193 29 E C 1.874 178.458 176.600 -0.026 0.000 0.989 29 E CA 0.962 57.346 56.400 -0.027 0.000 0.800 29 E CB -0.233 29.443 29.700 -0.039 0.000 0.746 29 E HN 0.503 nan 8.360 nan 0.000 0.452 30 A N 1.703 124.506 122.820 -0.030 0.000 1.898 30 A HA -0.225 4.096 4.320 0.003 0.000 0.216 30 A C 2.061 179.621 177.584 -0.040 0.000 1.181 30 A CA 1.582 53.597 52.037 -0.036 0.000 0.620 30 A CB -0.368 18.615 19.000 -0.029 0.000 0.819 30 A HN 0.078 nan 8.150 nan 0.000 0.442 31 K N -0.041 120.343 120.400 -0.027 0.000 2.032 31 K HA -0.209 4.113 4.320 0.003 0.000 0.209 31 K C 1.892 178.486 176.600 -0.009 0.000 1.048 31 K CA 1.792 58.066 56.287 -0.022 0.000 0.927 31 K CB -0.218 32.277 32.500 -0.009 0.000 0.712 31 K HN 0.629 nan 8.250 nan 0.000 0.441 32 E N 0.546 120.742 120.200 -0.005 0.000 2.077 32 E HA -0.213 4.139 4.350 0.003 0.000 0.193 32 E C 2.087 178.693 176.600 0.010 0.000 0.989 32 E CA 1.045 57.447 56.400 0.004 0.000 0.800 32 E CB -0.145 29.556 29.700 0.001 0.000 0.746 32 E HN 0.203 nan 8.360 nan 0.000 0.452 33 L N 1.166 122.390 121.223 0.001 0.000 1.989 33 L HA -0.183 4.159 4.340 0.003 0.000 0.211 33 L C 2.486 179.373 176.870 0.028 0.000 1.071 33 L CA 1.752 56.597 54.840 0.008 0.000 0.749 33 L CB -0.523 41.531 42.059 -0.008 0.000 0.890 33 L HN 0.127 nan 8.230 nan 0.000 0.431 34 V N -5.182 114.734 119.914 0.003 0.000 3.041 34 V HA -0.074 4.048 4.120 0.003 0.000 0.260 34 V C 2.024 178.223 176.094 0.174 0.000 1.105 34 V CA 1.689 64.018 62.300 0.049 0.000 1.125 34 V CB -1.132 30.538 31.823 -0.254 0.000 0.730 34 V HN 0.486 nan 8.190 nan 0.000 0.479 35 T N 0.153 114.761 114.554 0.091 0.000 2.896 35 T HA 0.036 4.388 4.350 0.003 0.000 0.263 35 T C 1.686 176.429 174.700 0.072 0.000 1.050 35 T CA 1.171 63.323 62.100 0.088 0.000 1.140 35 T CB -0.166 68.731 68.868 0.048 0.000 0.877 35 T HN 0.361 nan 8.240 nan 0.000 0.457 36 K N 1.598 122.033 120.400 0.057 0.000 2.404 36 K HA 0.194 4.516 4.320 0.003 0.000 0.194 36 K C 0.725 177.347 176.600 0.037 0.000 1.023 36 K CA 0.232 56.542 56.287 0.038 0.000 1.094 36 K CB 0.258 32.775 32.500 0.027 0.000 0.841 36 K HN 0.719 nan 8.250 nan 0.000 0.523 37 E N -0.581 119.654 120.200 0.058 0.000 2.433 37 E HA 0.179 4.531 4.350 0.003 0.000 0.278 37 E C -0.969 175.660 176.600 0.049 0.000 0.976 37 E CA -0.870 55.553 56.400 0.039 0.000 0.793 37 E CB 1.127 30.846 29.700 0.031 0.000 1.311 37 E HN -0.113 nan 8.360 nan 0.000 0.460 38 Q N 1.412 121.200 119.800 -0.021 0.000 2.330 38 Q HA 0.179 4.521 4.340 0.003 0.000 0.279 38 Q C -1.155 174.820 176.000 -0.043 0.000 1.024 38 Q CA -0.052 55.688 55.803 -0.106 0.000 0.900 38 Q CB 0.199 28.858 28.738 -0.132 0.000 1.221 38 Q HN 0.446 nan 8.270 nan 0.000 0.396 39 F N -0.006 119.891 119.950 -0.088 0.000 2.611 39 F HA 0.673 5.202 4.527 0.003 0.000 0.324 39 F C -0.991 174.734 175.800 -0.125 0.000 1.061 39 F CA -1.020 56.909 58.000 -0.118 0.000 0.954 39 F CB 1.609 40.567 39.000 -0.071 0.000 1.301 39 F HN 0.200 nan 8.300 nan 0.000 0.482 40 T N 1.368 115.980 114.554 0.095 0.000 2.833 40 T HA 0.355 4.707 4.350 0.003 0.000 0.297 40 T C -0.614 174.252 174.700 0.276 0.000 1.015 40 T CA -0.602 61.546 62.100 0.080 0.000 0.963 40 T CB 0.985 69.811 68.868 -0.069 0.000 0.955 40 T HN 0.842 nan 8.240 nan 0.000 0.449 41 S N 2.173 118.054 115.700 0.302 0.000 2.528 41 S HA 0.508 4.980 4.470 0.003 0.000 0.277 41 S C 0.765 175.456 174.600 0.152 0.000 1.297 41 S CA -0.532 57.799 58.200 0.218 0.000 1.052 41 S CB 0.269 63.581 63.200 0.187 0.000 0.917 41 S HN 0.826 nan 8.310 nan 0.000 0.492 42 A N 5.936 128.827 122.820 0.118 0.000 2.676 42 A HA 0.374 4.695 4.320 0.003 0.000 0.297 42 A C 0.149 177.729 177.584 -0.007 0.000 1.132 42 A CA -0.497 51.573 52.037 0.055 0.000 0.972 42 A CB -0.057 18.972 19.000 0.047 0.000 1.197 42 A HN 0.715 nan 8.150 nan 0.000 0.524 43 I N 0.934 121.494 120.570 -0.017 0.000 2.598 43 I HA 0.121 4.293 4.170 0.003 0.000 0.284 43 I C 1.291 177.336 176.117 -0.120 0.000 1.140 43 I CA 0.605 61.861 61.300 -0.073 0.000 1.420 43 I CB 0.720 38.670 38.000 -0.083 0.000 1.387 43 I HN 0.283 nan 8.210 nan 0.000 0.553 44 G N 5.998 114.657 108.800 -0.234 0.000 3.651 44 G HA2 0.188 4.150 3.960 0.003 0.000 0.279 44 G HA3 0.188 4.150 3.960 0.003 0.000 0.279 44 G C 0.038 174.608 174.900 -0.550 0.000 1.024 44 G CA -0.079 44.808 45.100 -0.356 0.000 0.813 44 G HN 0.702 nan 8.290 nan 0.000 0.518 45 H N -1.200 117.840 119.070 -0.050 0.000 2.771 45 H HA 0.262 4.820 4.556 0.003 0.000 0.361 45 H C 0.860 176.143 175.328 -0.075 0.000 1.108 45 H CA -0.672 55.343 56.048 -0.055 0.000 1.201 45 H CB 2.411 32.139 29.762 -0.057 0.000 1.681 45 H HN 0.010 nan 8.280 nan 0.000 0.534 46 Q N 2.499 122.337 119.800 0.063 0.000 2.061 46 Q HA -0.201 4.141 4.340 0.003 0.000 0.204 46 Q C 1.899 177.882 176.000 -0.028 0.000 0.984 46 Q CA 2.083 57.889 55.803 0.004 0.000 0.846 46 Q CB -0.047 28.694 28.738 0.006 0.000 0.902 46 Q HN 0.827 nan 8.270 nan 0.000 0.421 47 A N -0.268 122.536 122.820 -0.027 0.000 1.972 47 A HA -0.153 4.169 4.320 0.003 0.000 0.219 47 A C 2.185 179.682 177.584 -0.146 0.000 1.169 47 A CA 1.821 53.818 52.037 -0.067 0.000 0.635 47 A CB -0.822 18.146 19.000 -0.054 0.000 0.810 47 A HN 0.527 nan 8.150 nan 0.000 0.446 48 T N 0.239 114.685 114.554 -0.179 0.000 2.777 48 T HA 0.037 4.389 4.350 0.003 0.000 0.266 48 T C 2.224 176.719 174.700 -0.341 0.000 1.040 48 T CA 1.361 63.220 62.100 -0.401 0.000 1.141 48 T CB -0.388 68.239 68.868 -0.401 0.000 0.868 48 T HN 0.580 nan 8.240 nan 0.000 0.444 49 A N 1.692 124.398 122.820 -0.189 0.000 1.902 49 A HA -0.137 4.185 4.320 0.003 0.000 0.217 49 A C 2.206 179.715 177.584 -0.125 0.000 1.181 49 A CA 1.620 53.573 52.037 -0.139 0.000 0.623 49 A CB -0.530 18.424 19.000 -0.077 0.000 0.818 49 A HN 0.557 nan 8.150 nan 0.000 0.443 50 E N -0.826 119.308 120.200 -0.109 0.000 2.047 50 E HA -0.168 4.184 4.350 0.003 0.000 0.191 50 E C 1.950 178.488 176.600 -0.103 0.000 0.987 50 E CA 1.164 57.514 56.400 -0.083 0.000 0.799 50 E CB -0.235 29.428 29.700 -0.062 0.000 0.752 50 E HN 0.475 nan 8.360 nan 0.000 0.449 51 L N 0.937 122.065 121.223 -0.158 0.000 2.017 51 L HA -0.150 4.192 4.340 0.003 0.000 0.208 51 L C 2.006 178.770 176.870 -0.176 0.000 1.073 51 L CA 1.581 56.319 54.840 -0.169 0.000 0.745 51 L CB -0.418 41.487 42.059 -0.257 0.000 0.894 51 L HN 0.130 nan 8.230 nan 0.000 0.432 52 L N -1.255 119.822 121.223 -0.244 0.000 2.046 52 L HA -0.193 4.149 4.340 0.003 0.000 0.208 52 L C 2.472 179.269 176.870 -0.123 0.000 1.077 52 L CA 1.283 56.007 54.840 -0.194 0.000 0.747 52 L CB -0.666 41.252 42.059 -0.235 0.000 0.896 52 L HN 0.226 nan 8.230 nan 0.000 0.432 53 S N -0.748 114.891 115.700 -0.102 0.000 2.370 53 S HA -0.244 4.228 4.470 0.003 0.000 0.226 53 S C 2.200 176.777 174.600 -0.037 0.000 1.033 53 S CA 1.759 59.926 58.200 -0.055 0.000 1.011 53 S CB -0.296 62.883 63.200 -0.034 0.000 0.852 53 S HN 0.477 nan 8.310 nan 0.000 0.457 54 S N 1.804 117.481 115.700 -0.039 0.000 2.345 54 S HA -0.077 4.395 4.470 0.003 0.000 0.220 54 S C 1.983 176.579 174.600 -0.007 0.000 1.031 54 S CA 1.436 59.626 58.200 -0.018 0.000 0.996 54 S CB -0.555 62.637 63.200 -0.013 0.000 0.882 54 S HN 0.625 nan 8.310 nan 0.000 0.445 55 I N -0.995 119.570 120.570 -0.007 0.000 2.546 55 I HA 0.053 4.225 4.170 0.003 0.000 0.255 55 I C 1.797 177.917 176.117 0.005 0.000 1.163 55 I CA 1.271 62.584 61.300 0.022 0.000 1.457 55 I CB -0.378 37.665 38.000 0.072 0.000 1.092 55 I HN 0.243 nan 8.210 nan 0.000 0.434 56 L N 1.544 122.753 121.223 -0.024 0.000 2.477 56 L HA 0.335 4.677 4.340 0.003 0.000 0.220 56 L C 1.684 178.542 176.870 -0.019 0.000 1.106 56 L CA 0.652 55.470 54.840 -0.037 0.000 0.851 56 L CB -0.484 41.518 42.059 -0.095 0.000 0.994 56 L HN 0.578 nan 8.230 nan 0.000 0.462 57 G N 1.426 110.220 108.800 -0.009 0.000 2.198 57 G HA2 -0.237 3.725 3.960 0.003 0.000 0.260 57 G HA3 -0.237 3.725 3.960 0.003 0.000 0.260 57 G C 0.115 175.029 174.900 0.023 0.000 1.025 57 G CA 0.443 45.547 45.100 0.007 0.000 0.769 57 G HN 0.331 nan 8.290 nan 0.000 0.507 58 V N -3.783 116.147 119.914 0.028 0.000 3.160 58 V HA 0.846 4.968 4.120 0.003 0.000 0.310 58 V C 0.079 176.227 176.094 0.089 0.000 1.181 58 V CA -1.401 60.950 62.300 0.085 0.000 1.047 58 V CB 2.000 33.923 31.823 0.166 0.000 1.068 58 V HN 0.334 nan 8.190 nan 0.000 0.441 59 N N 1.377 120.161 118.700 0.139 0.000 2.399 59 N HA 0.283 5.025 4.740 0.003 0.000 0.259 59 N C -0.760 174.868 175.510 0.197 0.000 1.160 59 N CA 0.003 53.123 53.050 0.117 0.000 0.946 59 N CB 0.585 39.121 38.487 0.081 0.000 1.156 59 N HN 0.671 nan 8.380 nan 0.000 0.489 60 V N 6.659 126.631 119.914 0.097 0.000 2.294 60 V HA 0.356 4.478 4.120 0.003 0.000 0.272 60 V C -1.947 174.178 176.094 0.052 0.000 1.027 60 V CA -1.612 60.739 62.300 0.085 0.000 0.823 60 V CB 0.849 32.637 31.823 -0.060 0.000 1.030 60 V HN 0.624 nan 8.190 nan 0.000 0.457 61 P HA 0.181 nan 4.420 nan 0.000 0.272 61 P C -0.116 177.191 177.300 0.011 0.000 1.223 61 P CA -0.452 62.669 63.100 0.036 0.000 0.784 61 P CB 0.565 32.289 31.700 0.040 0.000 0.923 62 M N 3.233 122.828 119.600 -0.008 0.000 2.193 62 M HA 0.128 4.610 4.480 0.003 0.000 0.342 62 M C -0.350 175.939 176.300 -0.017 0.000 1.413 62 M CA 0.188 55.472 55.300 -0.026 0.000 1.191 62 M CB -0.854 31.730 32.600 -0.028 0.000 1.633 62 M HN 0.245 nan 8.290 nan 0.000 0.458 63 N N 4.063 122.753 118.700 -0.017 0.000 2.762 63 N HA 0.193 4.935 4.740 0.003 0.000 0.252 63 N C -0.943 174.554 175.510 -0.022 0.000 1.269 63 N CA -0.326 52.719 53.050 -0.007 0.000 0.799 63 N CB 0.727 39.227 38.487 0.020 0.000 1.173 63 N HN 0.585 nan 8.380 nan 0.000 0.516 64 R N 2.859 123.335 120.500 -0.040 0.000 3.268 64 R HA 0.246 4.588 4.340 0.003 0.000 0.217 64 R C -0.502 175.775 176.300 -0.039 0.000 1.568 64 R CA -0.254 55.809 56.100 -0.061 0.000 1.322 64 R CB -0.338 29.913 30.300 -0.081 0.000 1.280 64 R HN 0.327 nan 8.270 nan 0.000 0.667 65 V N -0.115 119.782 119.914 -0.027 0.000 3.001 65 V HA 0.440 4.562 4.120 0.003 0.000 0.314 65 V C -0.654 175.425 176.094 -0.026 0.000 1.099 65 V CA -1.267 61.023 62.300 -0.017 0.000 0.989 65 V CB 1.866 33.691 31.823 0.002 0.000 1.040 65 V HN 0.508 nan 8.190 nan 0.000 0.434 66 Q N 2.007 121.790 119.800 -0.028 0.000 2.286 66 Q HA 0.656 4.998 4.340 0.003 0.000 0.257 66 Q C -0.681 175.285 176.000 -0.056 0.000 0.941 66 Q CA -0.413 55.364 55.803 -0.043 0.000 0.912 66 Q CB 1.291 30.007 28.738 -0.037 0.000 1.192 66 Q HN 0.911 nan 8.270 nan 0.000 0.410 67 I N 0.534 121.038 120.570 -0.110 0.000 2.785 67 I HA 0.641 4.813 4.170 0.003 0.000 0.302 67 I C -1.423 174.548 176.117 -0.244 0.000 1.069 67 I CA -0.802 60.379 61.300 -0.197 0.000 1.045 67 I CB 2.094 39.879 38.000 -0.358 0.000 1.236 67 I HN 0.315 nan 8.210 nan 0.000 0.429 68 K N 4.150 124.403 120.400 -0.246 0.000 2.316 68 K HA 0.718 5.040 4.320 0.003 0.000 0.251 68 K C -0.904 175.542 176.600 -0.257 0.000 0.934 68 K CA -0.775 55.390 56.287 -0.204 0.000 0.802 68 K CB 2.531 34.972 32.500 -0.098 0.000 1.171 68 K HN 0.732 nan 8.250 nan 0.000 0.426 69 V N -1.793 117.982 119.914 -0.232 0.000 2.667 69 V HA 0.814 4.936 4.120 0.003 0.000 0.308 69 V C 0.070 176.074 176.094 -0.150 0.000 1.048 69 V CA -0.421 61.780 62.300 -0.165 0.000 0.928 69 V CB 1.782 33.519 31.823 -0.143 0.000 1.004 69 V HN 0.834 nan 8.190 nan 0.000 0.444 70 T N 0.482 114.992 114.554 -0.073 0.000 2.654 70 T HA 0.423 4.775 4.350 0.003 0.000 0.289 70 T C -0.652 174.069 174.700 0.035 0.000 1.062 70 T CA -0.431 61.661 62.100 -0.013 0.000 1.041 70 T CB 1.169 69.995 68.868 -0.070 0.000 1.417 70 T HN 1.238 nan 8.240 nan 0.000 0.510 71 H N 0.262 119.513 119.070 0.302 0.000 3.064 71 H HA 0.290 4.848 4.556 0.004 0.000 0.329 71 H C 1.186 176.599 175.328 0.143 0.000 1.020 71 H CA 0.781 56.962 56.048 0.222 0.000 1.402 71 H CB -0.169 29.696 29.762 0.173 0.000 1.379 71 H HN 1.134 nan 8.280 nan 0.000 0.594 72 G N 2.930 111.856 108.800 0.211 0.000 2.217 72 G HA2 -0.253 3.709 3.960 0.003 0.000 0.246 72 G HA3 -0.253 3.709 3.960 0.003 0.000 0.246 72 G C -0.147 174.818 174.900 0.109 0.000 0.990 72 G CA 0.278 45.465 45.100 0.145 0.000 0.627 72 G HN 0.701 nan 8.290 nan 0.000 0.522 73 D N 0.545 121.012 120.400 0.112 0.000 2.354 73 D HA 0.663 5.305 4.640 0.003 0.000 0.247 73 D C 0.907 177.298 176.300 0.151 0.000 1.138 73 D CA 0.070 54.155 54.000 0.142 0.000 0.958 73 D CB 0.675 41.599 40.800 0.207 0.000 1.144 73 D HN 0.412 nan 8.370 nan 0.000 0.458 74 R N 0.428 121.030 120.500 0.170 0.000 2.795 74 R HA 0.656 4.998 4.340 0.003 0.000 0.275 74 R C -0.662 175.763 176.300 0.208 0.000 0.981 74 R CA -0.845 55.356 56.100 0.168 0.000 0.917 74 R CB 1.913 32.283 30.300 0.117 0.000 1.202 74 R HN 0.324 nan 8.270 nan 0.000 0.469 75 I N 2.463 123.144 120.570 0.185 0.000 2.466 75 I HA 0.233 4.405 4.170 0.003 0.000 0.289 75 I C -0.956 175.156 176.117 -0.008 0.000 1.026 75 I CA -1.022 60.359 61.300 0.134 0.000 1.078 75 I CB 2.093 40.190 38.000 0.161 0.000 1.249 75 I HN 0.259 nan 8.210 nan 0.000 0.429 76 L N 7.257 128.473 121.223 -0.012 0.000 2.255 76 L HA 0.710 5.052 4.340 0.003 0.000 0.289 76 L C -0.106 176.723 176.870 -0.068 0.000 1.046 76 L CA 0.028 54.829 54.840 -0.065 0.000 0.816 76 L CB 0.770 42.795 42.059 -0.057 0.000 1.197 76 L HN 0.663 nan 8.230 nan 0.000 0.427 77 A N 5.189 127.927 122.820 -0.136 0.000 2.303 77 A HA 0.492 4.813 4.320 0.003 0.000 0.320 77 A C -0.967 176.668 177.584 0.085 0.000 1.192 77 A CA -0.517 51.478 52.037 -0.071 0.000 0.821 77 A CB 0.298 19.138 19.000 -0.268 0.000 1.188 77 A HN 0.671 nan 8.150 nan 0.000 0.492 78 F N 3.938 123.882 119.950 -0.010 0.000 2.421 78 F HA 0.511 5.040 4.527 0.003 0.000 0.358 78 F C 0.163 176.009 175.800 0.077 0.000 1.115 78 F CA -0.391 57.627 58.000 0.030 0.000 1.160 78 F CB 0.621 39.592 39.000 -0.049 0.000 1.123 78 F HN 0.527 nan 8.300 nan 0.000 0.508 79 M N 8.900 128.341 119.600 -0.266 0.000 2.043 79 M HA 0.306 4.788 4.480 0.003 0.000 0.322 79 M C -1.604 174.519 176.300 -0.295 0.000 0.962 79 M CA -1.156 54.051 55.300 -0.155 0.000 0.927 79 M CB 0.826 33.432 32.600 0.010 0.000 1.466 79 M HN 0.657 nan 8.290 nan 0.000 0.412 80 L N 5.183 126.257 121.223 -0.248 0.000 2.456 80 L HA 0.118 4.459 4.340 0.003 0.000 0.272 80 L C 0.941 177.785 176.870 -0.045 0.000 1.189 80 L CA 1.073 55.833 54.840 -0.133 0.000 0.846 80 L CB 0.583 42.660 42.059 0.030 0.000 1.111 80 L HN 0.698 nan 8.230 nan 0.000 0.475 81 K N 2.409 122.799 120.400 -0.017 0.000 2.487 81 K HA 0.062 4.384 4.320 0.003 0.000 0.192 81 K C -0.229 176.374 176.600 0.005 0.000 1.027 81 K CA 0.399 56.684 56.287 -0.003 0.000 1.054 81 K CB 0.176 32.672 32.500 -0.007 0.000 0.824 81 K HN 0.636 nan 8.250 nan 0.000 0.510 82 Q N -0.042 119.765 119.800 0.011 0.000 2.451 82 Q HA 0.325 4.667 4.340 0.003 0.000 0.281 82 Q C -1.054 174.953 176.000 0.013 0.000 1.099 82 Q CA -0.882 54.928 55.803 0.012 0.000 0.806 82 Q CB 2.632 31.379 28.738 0.015 0.000 1.419 82 Q HN -0.019 nan 8.270 nan 0.000 0.427 83 R N 1.330 121.836 120.500 0.009 0.000 2.357 83 R HA 0.442 4.784 4.340 0.003 0.000 0.296 83 R C -0.957 175.349 176.300 0.009 0.000 1.052 83 R CA -0.203 55.903 56.100 0.010 0.000 0.988 83 R CB 0.533 30.837 30.300 0.005 0.000 1.025 83 R HN 0.530 nan 8.270 nan 0.000 0.469 84 L N 5.082 126.311 121.223 0.009 0.000 2.375 84 L HA 0.485 4.827 4.340 0.003 0.000 0.268 84 L C -1.734 175.137 176.870 0.002 0.000 1.058 84 L CA -2.293 52.549 54.840 0.003 0.000 0.803 84 L CB 1.170 43.225 42.059 -0.006 0.000 1.212 84 L HN 0.582 nan 8.230 nan 0.000 0.451 85 P HA 0.040 nan 4.420 nan 0.000 0.271 85 P C -0.708 176.592 177.300 0.001 0.000 1.233 85 P CA -0.422 62.678 63.100 0.000 0.000 0.789 85 P CB 0.362 32.062 31.700 -0.001 0.000 0.951 86 E N 0.359 120.561 120.200 0.003 0.000 2.529 86 E HA 0.140 4.492 4.350 0.003 0.000 0.259 86 E C 1.206 177.810 176.600 0.005 0.000 0.966 86 E CA 1.139 57.542 56.400 0.006 0.000 0.937 86 E CB -0.275 29.429 29.700 0.006 0.000 0.923 86 E HN 0.777 nan 8.360 nan 0.000 0.468 87 G N 2.253 111.059 108.800 0.010 0.000 2.212 87 G HA2 -0.305 3.657 3.960 0.003 0.000 0.266 87 G HA3 -0.305 3.657 3.960 0.003 0.000 0.266 87 G C 0.398 175.299 174.900 0.001 0.000 0.978 87 G CA 0.248 45.354 45.100 0.011 0.000 0.632 87 G HN 0.468 nan 8.290 nan 0.000 0.537 88 V N 1.019 120.926 119.914 -0.011 0.000 2.555 88 V HA 0.485 4.607 4.120 0.003 0.000 0.286 88 V C 0.695 176.747 176.094 -0.069 0.000 1.044 88 V CA -0.208 62.075 62.300 -0.029 0.000 1.026 88 V CB 1.677 33.486 31.823 -0.023 0.000 0.981 88 V HN 0.284 nan 8.190 nan 0.000 0.480 89 V N 5.617 125.476 119.914 -0.091 0.000 2.540 89 V HA 0.348 4.470 4.120 0.003 0.000 0.302 89 V C -0.067 175.945 176.094 -0.138 0.000 1.035 89 V CA -0.714 61.470 62.300 -0.193 0.000 0.873 89 V CB 2.058 33.783 31.823 -0.163 0.000 0.992 89 V HN 0.597 nan 8.190 nan 0.000 0.428 90 V N 6.140 125.958 119.914 -0.160 0.000 2.470 90 V HA 0.220 4.342 4.120 0.003 0.000 0.276 90 V C 1.124 177.176 176.094 -0.070 0.000 1.040 90 V CA -0.193 62.059 62.300 -0.079 0.000 1.008 90 V CB 1.100 32.898 31.823 -0.042 0.000 0.990 90 V HN 0.827 nan 8.190 nan 0.000 0.477 91 K N 2.340 122.717 120.400 -0.038 0.000 2.367 91 K HA 0.134 4.456 4.320 0.003 0.000 0.194 91 K C 0.760 177.349 176.600 -0.018 0.000 1.027 91 K CA 0.271 56.543 56.287 -0.026 0.000 1.075 91 K CB 0.579 33.069 32.500 -0.016 0.000 0.845 91 K HN 0.836 nan 8.250 nan 0.000 0.529 92 T N -1.986 112.560 114.554 -0.013 0.000 2.876 92 T HA 0.185 4.537 4.350 0.003 0.000 0.289 92 T C 1.212 175.910 174.700 -0.003 0.000 1.014 92 T CA -0.523 61.573 62.100 -0.007 0.000 0.986 92 T CB 1.907 70.776 68.868 0.002 0.000 1.021 92 T HN 0.064 nan 8.240 nan 0.000 0.458 93 T N -0.068 114.481 114.554 -0.008 0.000 2.833 93 T HA -0.111 4.241 4.350 0.003 0.000 0.269 93 T C 1.356 176.078 174.700 0.036 0.000 1.054 93 T CA 1.305 63.404 62.100 -0.001 0.000 1.135 93 T CB -0.550 68.309 68.868 -0.014 0.000 0.869 93 T HN 0.674 nan 8.240 nan 0.000 0.466 94 E N 1.375 121.594 120.200 0.031 0.000 2.077 94 E HA -0.080 4.272 4.350 0.003 0.000 0.193 94 E C 2.198 178.829 176.600 0.052 0.000 0.989 94 E CA 1.417 57.841 56.400 0.041 0.000 0.800 94 E CB -0.288 29.428 29.700 0.027 0.000 0.746 94 E HN 0.787 nan 8.360 nan 0.000 0.452 95 E N 0.332 120.557 120.200 0.043 0.000 2.072 95 E HA -0.159 4.193 4.350 0.003 0.000 0.191 95 E C 1.967 178.616 176.600 0.081 0.000 0.985 95 E CA 0.653 57.082 56.400 0.048 0.000 0.801 95 E CB -0.057 29.660 29.700 0.030 0.000 0.750 95 E HN 0.206 nan 8.360 nan 0.000 0.452 96 L N 1.035 122.318 121.223 0.099 0.000 2.042 96 L HA -0.213 4.128 4.340 0.003 0.000 0.210 96 L C 2.599 179.622 176.870 0.256 0.000 1.076 96 L CA 1.185 56.134 54.840 0.182 0.000 0.749 96 L CB -0.441 41.720 42.059 0.170 0.000 0.893 96 L HN 0.165 nan 8.230 nan 0.000 0.432 97 E N 0.371 120.700 120.200 0.214 0.000 2.106 97 E HA -0.185 4.167 4.350 0.003 0.000 0.192 97 E C 2.166 178.846 176.600 0.133 0.000 0.984 97 E CA 1.078 57.616 56.400 0.230 0.000 0.806 97 E CB -0.060 29.742 29.700 0.170 0.000 0.750 97 E HN 0.502 nan 8.360 nan 0.000 0.458 98 K N 0.408 120.864 120.400 0.094 0.000 2.097 98 K HA -0.027 4.295 4.320 0.003 0.000 0.205 98 K C 2.329 178.960 176.600 0.053 0.000 1.050 98 K CA 0.756 57.077 56.287 0.057 0.000 0.938 98 K CB -0.113 32.412 32.500 0.043 0.000 0.718 98 K HN 0.086 nan 8.250 nan 0.000 0.442 99 I N 0.604 121.218 120.570 0.073 0.000 2.226 99 I HA -0.162 4.010 4.170 0.003 0.000 0.245 99 I C 1.043 177.192 176.117 0.054 0.000 1.100 99 I CA 0.948 62.286 61.300 0.063 0.000 1.374 99 I CB -0.513 37.534 38.000 0.078 0.000 1.057 99 I HN 0.340 nan 8.210 nan 0.000 0.413 100 G N 0.101 108.959 108.800 0.096 0.000 2.690 100 G HA2 -0.165 3.797 3.960 0.003 0.000 0.686 100 G HA3 -0.165 3.797 3.960 0.003 0.000 0.686 100 G C -0.998 173.928 174.900 0.044 0.000 1.277 100 G CA -0.302 44.809 45.100 0.019 0.000 0.799 100 G HN 0.456 nan 8.290 nan 0.000 0.613 101 Y N -2.092 118.139 120.300 -0.115 0.000 2.638 101 Y HA 0.849 5.401 4.550 0.003 0.000 0.335 101 Y C -0.468 175.325 175.900 -0.178 0.000 1.155 101 Y CA -1.297 56.635 58.100 -0.281 0.000 1.046 101 Y CB 1.126 39.194 38.460 -0.654 0.000 1.303 101 Y HN 0.701 nan 8.280 nan 0.000 0.460 102 E N 1.961 122.146 120.200 -0.025 0.000 2.256 102 E HA 0.608 4.960 4.350 0.003 0.000 0.267 102 E C -1.552 175.122 176.600 0.124 0.000 0.892 102 E CA -1.011 55.408 56.400 0.031 0.000 0.775 102 E CB 2.841 32.675 29.700 0.224 0.000 1.207 102 E HN 0.583 nan 8.360 nan 0.000 0.420 103 L N 2.314 123.552 121.223 0.025 0.000 2.287 103 L HA 0.483 4.824 4.340 0.003 0.000 0.287 103 L C -1.057 175.724 176.870 -0.148 0.000 1.022 103 L CA -0.653 54.208 54.840 0.034 0.000 0.814 103 L CB 0.591 42.675 42.059 0.040 0.000 1.217 103 L HN 0.415 nan 8.230 nan 0.000 0.420 104 W N 3.955 125.162 121.300 -0.156 0.000 2.666 104 W HA 0.565 5.225 4.660 0.001 0.000 0.334 104 W C -0.749 175.564 176.519 -0.343 0.000 1.051 104 W CA -0.543 56.663 57.345 -0.231 0.000 1.224 104 W CB 1.774 31.049 29.460 -0.308 0.000 1.405 104 W HN 0.140 nan 8.180 nan 0.000 0.513 105 L N 4.174 125.399 121.223 0.004 0.000 2.298 105 L HA 0.608 4.950 4.340 0.003 0.000 0.284 105 L C -1.561 175.443 176.870 0.223 0.000 1.013 105 L CA -0.729 54.118 54.840 0.011 0.000 0.824 105 L CB -0.043 42.039 42.059 0.038 0.000 1.221 105 L HN 0.121 nan 8.230 nan 0.000 0.418 106 F N 2.988 123.027 119.950 0.149 0.000 2.436 106 F HA 0.528 5.057 4.527 0.003 0.000 0.340 106 F C 0.229 176.083 175.800 0.090 0.000 1.113 106 F CA -1.075 56.994 58.000 0.116 0.000 1.022 106 F CB 1.384 40.431 39.000 0.080 0.000 1.128 106 F HN 0.453 nan 8.300 nan 0.000 0.466 107 E N 3.852 124.215 120.200 0.272 0.000 2.155 107 E HA 0.465 4.817 4.350 0.003 0.000 0.264 107 E C -1.118 175.569 176.600 0.144 0.000 0.886 107 E CA -0.642 55.865 56.400 0.178 0.000 0.752 107 E CB 2.087 31.873 29.700 0.144 0.000 1.133 107 E HN 0.329 nan 8.360 nan 0.000 0.414 108 I N 3.053 123.702 120.570 0.132 0.000 2.331 108 I HA 0.167 4.339 4.170 0.003 0.000 0.292 108 I C 0.142 176.368 176.117 0.182 0.000 0.998 108 I CA -0.173 61.194 61.300 0.113 0.000 1.267 108 I CB 0.992 39.010 38.000 0.031 0.000 1.386 108 I HN 0.421 nan 8.210 nan 0.000 0.476 109 Q N 0.000 119.933 119.800 0.222 0.000 2.315 109 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 109 Q CA 0.000 55.941 55.803 0.230 0.000 1.022 109 Q CB 0.000 28.823 28.738 0.141 0.000 1.108 109 Q HN 0.000 nan 8.270 nan 0.000 0.481