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 3ijj_1_A DATA FIRST_RESID 1 DATA SEQUENCE PMFIVNTNVP RASVPDGFLS ELTQQLAQAT GKPPQYIAVH VVPDQLMAFG DATA SEQUENCE GSSEPCALCS LHSIGKIGGA QNRSYSKLLC GLLAERLRIS PDRVYINYYD DATA SEQUENCE MNAANVGWNN STFA 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 0.000 177.345 177.300 0.076 0.000 1.155 1 P CA 0.000 63.112 63.100 0.020 0.000 0.800 1 P CB 0.000 31.683 31.700 -0.028 0.000 0.726 2 M N 2.593 122.278 119.600 0.142 0.000 2.253 2 M HA 0.683 5.164 4.480 0.001 0.000 0.314 2 M C -1.903 174.563 176.300 0.276 0.000 1.019 2 M CA -0.713 54.686 55.300 0.165 0.000 0.932 2 M CB 1.502 34.159 32.600 0.095 0.000 1.606 2 M HN 0.401 nan 8.290 nan 0.000 0.430 3 F N 6.525 126.516 119.950 0.069 0.000 2.493 3 F HA 0.697 5.225 4.527 0.001 0.000 0.329 3 F C -1.713 174.129 175.800 0.070 0.000 1.126 3 F CA -0.870 57.163 58.000 0.056 0.000 0.937 3 F CB 1.114 40.110 39.000 -0.008 0.000 1.146 3 F HN 0.490 nan 8.300 nan 0.000 0.442 4 I N 6.507 126.706 120.570 -0.619 0.000 2.465 4 I HA 0.506 4.677 4.170 0.001 0.000 0.291 4 I C -1.191 174.453 176.117 -0.788 0.000 1.014 4 I CA -1.111 59.876 61.300 -0.521 0.000 1.093 4 I CB 2.051 39.917 38.000 -0.225 0.000 1.267 4 I HN 0.235 nan 8.210 nan 0.000 0.431 5 V N 5.680 125.260 119.914 -0.557 0.000 2.444 5 V HA 0.388 4.509 4.120 0.001 0.000 0.294 5 V C -0.391 175.582 176.094 -0.203 0.000 1.022 5 V CA -0.710 61.391 62.300 -0.331 0.000 0.850 5 V CB 1.622 33.381 31.823 -0.107 0.000 0.992 5 V HN 0.670 nan 8.190 nan 0.000 0.426 6 N N 2.652 121.268 118.700 -0.140 0.000 2.408 6 N HA 0.566 5.307 4.740 0.001 0.000 0.280 6 N C -0.587 174.901 175.510 -0.036 0.000 1.002 6 N CA -0.177 52.818 53.050 -0.093 0.000 0.907 6 N CB 2.442 40.885 38.487 -0.074 0.000 1.161 6 N HN 0.665 nan 8.380 nan 0.000 0.488 7 T N 0.100 114.637 114.554 -0.028 0.000 2.894 7 T HA 0.179 4.530 4.350 0.001 0.000 0.309 7 T C 0.444 175.135 174.700 -0.015 0.000 1.208 7 T CA -0.704 61.386 62.100 -0.016 0.000 1.016 7 T CB 0.818 69.674 68.868 -0.019 0.000 1.192 7 T HN 0.567 nan 8.240 nan 0.000 0.491 8 N N 2.067 120.759 118.700 -0.013 0.000 2.467 8 N HA 0.036 4.777 4.740 0.001 0.000 0.184 8 N C 0.516 176.013 175.510 -0.022 0.000 1.106 8 N CA 0.077 53.120 53.050 -0.012 0.000 0.892 8 N CB -0.436 38.048 38.487 -0.004 0.000 0.969 8 N HN 0.325 nan 8.380 nan 0.000 0.454 9 V N 3.248 123.141 119.914 -0.034 0.000 2.673 9 V HA 0.095 4.216 4.120 0.001 0.000 0.303 9 V C -1.796 174.275 176.094 -0.038 0.000 1.046 9 V CA -0.951 61.321 62.300 -0.046 0.000 1.126 9 V CB 0.548 32.329 31.823 -0.070 0.000 0.934 9 V HN 0.228 nan 8.190 nan 0.000 0.487 10 P HA 0.142 nan 4.420 nan 0.000 0.272 10 P C 0.376 177.658 177.300 -0.030 0.000 1.223 10 P CA -0.466 62.618 63.100 -0.026 0.000 0.784 10 P CB 0.782 32.469 31.700 -0.023 0.000 0.923 11 R N 3.407 123.897 120.500 -0.016 0.000 2.103 11 R HA -0.180 4.161 4.340 0.001 0.000 0.242 11 R C 2.024 178.314 176.300 -0.017 0.000 1.142 11 R CA 2.405 58.499 56.100 -0.010 0.000 0.960 11 R CB -1.715 28.588 30.300 0.006 0.000 0.858 11 R HN 0.534 nan 8.270 nan 0.000 0.439 12 A N -0.912 121.897 122.820 -0.018 0.000 2.121 12 A HA -0.024 4.296 4.320 0.001 0.000 0.218 12 A C 1.898 179.462 177.584 -0.034 0.000 1.154 12 A CA 1.570 53.596 52.037 -0.019 0.000 0.679 12 A CB -0.296 18.695 19.000 -0.014 0.000 0.795 12 A HN 0.393 nan 8.150 nan 0.000 0.458 13 S N -0.686 114.984 115.700 -0.050 0.000 2.575 13 S HA 0.151 4.622 4.470 0.001 0.000 0.215 13 S C 0.373 174.901 174.600 -0.121 0.000 0.966 13 S CA -0.114 58.042 58.200 -0.074 0.000 0.911 13 S CB 0.071 63.227 63.200 -0.073 0.000 0.780 13 S HN 0.222 nan 8.310 nan 0.000 0.514 14 V N 5.482 125.325 119.914 -0.118 0.000 2.389 14 V HA 0.232 4.353 4.120 0.001 0.000 0.264 14 V C -1.924 174.107 176.094 -0.105 0.000 1.049 14 V CA -1.879 60.310 62.300 -0.185 0.000 0.932 14 V CB 0.289 32.046 31.823 -0.109 0.000 1.011 14 V HN 0.209 nan 8.190 nan 0.000 0.475 15 P HA 0.209 nan 4.420 nan 0.000 0.274 15 P C -0.519 176.812 177.300 0.053 0.000 1.237 15 P CA -0.589 62.496 63.100 -0.026 0.000 0.793 15 P CB 0.699 32.383 31.700 -0.025 0.000 0.977 16 D N 0.350 120.781 120.400 0.052 0.000 2.525 16 D HA 0.223 4.864 4.640 0.001 0.000 0.235 16 D C 1.628 177.990 176.300 0.103 0.000 1.137 16 D CA 1.996 56.039 54.000 0.071 0.000 0.868 16 D CB -0.278 40.550 40.800 0.048 0.000 1.180 16 D HN 0.722 nan 8.370 nan 0.000 0.465 17 G N 1.494 110.363 108.800 0.115 0.000 2.176 17 G HA2 -0.368 3.593 3.960 0.001 0.000 0.253 17 G HA3 -0.368 3.593 3.960 0.001 0.000 0.253 17 G C 0.849 175.847 174.900 0.164 0.000 0.979 17 G CA 0.259 45.426 45.100 0.112 0.000 0.641 17 G HN 0.462 nan 8.290 nan 0.000 0.530 18 F N 1.115 121.086 119.950 0.035 0.000 2.102 18 F HA 0.171 4.699 4.527 0.001 0.000 0.298 18 F C 2.566 178.402 175.800 0.060 0.000 1.105 18 F CA 2.075 60.102 58.000 0.045 0.000 1.239 18 F CB -0.398 38.630 39.000 0.047 0.000 0.991 18 F HN 0.197 nan 8.300 nan 0.000 0.474 19 L N -0.877 120.360 121.223 0.024 0.000 2.042 19 L HA -0.251 4.090 4.340 0.001 0.000 0.210 19 L C 2.744 179.573 176.870 -0.068 0.000 1.076 19 L CA 1.651 56.453 54.840 -0.063 0.000 0.749 19 L CB -1.115 40.965 42.059 0.035 0.000 0.893 19 L HN 0.234 nan 8.230 nan 0.000 0.432 20 S N -0.351 115.340 115.700 -0.016 0.000 2.368 20 S HA -0.257 4.214 4.470 0.001 0.000 0.225 20 S C 1.953 176.530 174.600 -0.038 0.000 1.030 20 S CA 1.707 59.899 58.200 -0.013 0.000 0.999 20 S CB -0.114 63.094 63.200 0.014 0.000 0.844 20 S HN 0.464 nan 8.310 nan 0.000 0.459 21 E N 0.246 120.419 120.200 -0.046 0.000 2.077 21 E HA -0.122 4.229 4.350 0.001 0.000 0.193 21 E C 2.130 178.656 176.600 -0.124 0.000 0.989 21 E CA 1.274 57.641 56.400 -0.055 0.000 0.800 21 E CB -0.232 29.466 29.700 -0.003 0.000 0.746 21 E HN 0.561 nan 8.360 nan 0.000 0.452 22 L N 0.354 121.435 121.223 -0.236 0.000 2.046 22 L HA -0.195 4.146 4.340 0.001 0.000 0.208 22 L C 2.678 179.459 176.870 -0.148 0.000 1.077 22 L CA 1.644 56.334 54.840 -0.250 0.000 0.747 22 L CB -0.594 41.277 42.059 -0.313 0.000 0.896 22 L HN 0.222 nan 8.230 nan 0.000 0.432 23 T N -0.949 113.549 114.554 -0.095 0.000 2.652 23 T HA -0.258 4.093 4.350 0.001 0.000 0.267 23 T C 1.895 176.564 174.700 -0.051 0.000 1.039 23 T CA 1.475 63.544 62.100 -0.051 0.000 1.153 23 T CB -0.213 68.641 68.868 -0.024 0.000 0.863 23 T HN 0.380 nan 8.240 nan 0.000 0.428 24 Q N 0.339 120.111 119.800 -0.047 0.000 2.050 24 Q HA -0.100 4.241 4.340 0.001 0.000 0.202 24 Q C 2.751 178.725 176.000 -0.044 0.000 0.980 24 Q CA 1.040 56.823 55.803 -0.034 0.000 0.840 24 Q CB -0.102 28.622 28.738 -0.023 0.000 0.898 24 Q HN 0.461 nan 8.270 nan 0.000 0.424 25 Q N 0.312 120.074 119.800 -0.063 0.000 2.119 25 Q HA -0.086 4.254 4.340 0.001 0.000 0.201 25 Q C 2.203 178.154 176.000 -0.081 0.000 0.972 25 Q CA 0.968 56.733 55.803 -0.063 0.000 0.847 25 Q CB -0.070 28.624 28.738 -0.072 0.000 0.903 25 Q HN 0.428 nan 8.270 nan 0.000 0.433 26 L N 0.121 121.270 121.223 -0.124 0.000 2.093 26 L HA -0.133 4.208 4.340 0.001 0.000 0.208 26 L C 2.463 179.275 176.870 -0.096 0.000 1.085 26 L CA 0.887 55.635 54.840 -0.154 0.000 0.755 26 L CB -0.559 41.382 42.059 -0.198 0.000 0.904 26 L HN 0.114 nan 8.230 nan 0.000 0.435 27 A N -0.556 122.227 122.820 -0.062 0.000 1.877 27 A HA -0.243 4.078 4.320 0.001 0.000 0.216 27 A C 2.297 179.865 177.584 -0.026 0.000 1.186 27 A CA 1.885 53.899 52.037 -0.038 0.000 0.620 27 A CB -0.637 18.350 19.000 -0.021 0.000 0.822 27 A HN 0.379 nan 8.150 nan 0.000 0.443 28 Q N -1.159 118.629 119.800 -0.020 0.000 2.084 28 Q HA -0.034 4.307 4.340 0.001 0.000 0.202 28 Q C 2.631 178.639 176.000 0.014 0.000 0.978 28 Q CA 1.535 57.334 55.803 -0.006 0.000 0.844 28 Q CB -0.995 27.739 28.738 -0.007 0.000 0.898 28 Q HN 0.901 nan 8.270 nan 0.000 0.426 29 A N 1.035 123.873 122.820 0.030 0.000 1.897 29 A HA -0.140 4.181 4.320 0.001 0.000 0.215 29 A C 2.415 180.123 177.584 0.206 0.000 1.181 29 A CA 1.971 54.084 52.037 0.126 0.000 0.620 29 A CB -0.886 18.220 19.000 0.177 0.000 0.821 29 A HN 0.655 nan 8.150 nan 0.000 0.443 30 T N -4.331 110.274 114.554 0.085 0.000 3.067 30 T HA 0.356 4.707 4.350 0.001 0.000 0.261 30 T C 1.497 176.214 174.700 0.028 0.000 1.110 30 T CA 1.180 63.323 62.100 0.073 0.000 1.113 30 T CB -0.125 68.698 68.868 -0.076 0.000 0.917 30 T HN 1.716 nan 8.240 nan 0.000 0.499 31 G N 1.591 110.393 108.800 0.003 0.000 2.155 31 G HA2 -0.235 3.725 3.960 0.001 0.000 0.257 31 G HA3 -0.235 3.725 3.960 0.001 0.000 0.257 31 G C 0.030 174.896 174.900 -0.058 0.000 0.983 31 G CA 0.209 45.296 45.100 -0.023 0.000 0.676 31 G HN 0.616 nan 8.290 nan 0.000 0.528 32 K N 0.554 120.910 120.400 -0.073 0.000 2.098 32 K HA 0.456 4.777 4.320 0.001 0.000 0.261 32 K C -2.514 174.042 176.600 -0.073 0.000 0.987 32 K CA -1.903 54.312 56.287 -0.121 0.000 0.916 32 K CB 1.257 33.672 32.500 -0.143 0.000 1.039 32 K HN 0.008 nan 8.250 nan 0.000 0.455 33 P HA 0.055 nan 4.420 nan 0.000 0.271 33 P C -1.911 175.441 177.300 0.088 0.000 1.216 33 P CA -1.152 61.971 63.100 0.038 0.000 0.776 33 P CB 0.173 31.951 31.700 0.129 0.000 0.881 34 P HA -0.169 nan 4.420 nan 0.000 0.220 34 P C 1.100 178.432 177.300 0.053 0.000 1.148 34 P CA 1.432 64.556 63.100 0.040 0.000 0.803 34 P CB 0.074 31.786 31.700 0.020 0.000 0.782 35 Q N -1.308 118.534 119.800 0.070 0.000 2.297 35 Q HA -0.147 4.194 4.340 0.001 0.000 0.208 35 Q C 1.544 177.487 176.000 -0.095 0.000 0.981 35 Q CA 1.407 57.206 55.803 -0.006 0.000 0.876 35 Q CB -0.867 27.854 28.738 -0.028 0.000 0.921 35 Q HN 0.448 nan 8.270 nan 0.000 0.446 36 Y N -0.887 119.364 120.300 -0.083 0.000 2.462 36 Y HA 0.216 4.766 4.550 0.001 0.000 0.261 36 Y C 0.310 176.153 175.900 -0.095 0.000 1.146 36 Y CA -0.397 57.622 58.100 -0.135 0.000 1.283 36 Y CB 0.710 39.044 38.460 -0.210 0.000 1.090 36 Y HN -0.020 nan 8.280 nan 0.000 0.526 37 I N 1.164 121.776 120.570 0.070 0.000 2.371 37 I HA 0.361 4.532 4.170 0.001 0.000 0.290 37 I C 0.065 176.207 176.117 0.043 0.000 1.028 37 I CA -0.609 60.717 61.300 0.043 0.000 1.345 37 I CB 0.907 38.918 38.000 0.019 0.000 1.407 37 I HN -0.048 nan 8.210 nan 0.000 0.501 38 A N 6.837 129.693 122.820 0.060 0.000 2.337 38 A HA 0.825 5.145 4.320 0.001 0.000 0.329 38 A C -0.712 176.933 177.584 0.101 0.000 1.146 38 A CA -0.458 51.619 52.037 0.066 0.000 0.800 38 A CB 1.466 20.502 19.000 0.061 0.000 1.220 38 A HN 0.464 nan 8.150 nan 0.000 0.472 39 V N 2.190 122.163 119.914 0.099 0.000 2.876 39 V HA 0.532 4.653 4.120 0.001 0.000 0.312 39 V C -0.622 175.567 176.094 0.158 0.000 1.085 39 V CA -0.477 61.907 62.300 0.141 0.000 0.945 39 V CB 2.005 33.895 31.823 0.112 0.000 1.017 39 V HN 1.031 nan 8.190 nan 0.000 0.428 40 H N 2.112 121.184 119.070 0.003 0.000 3.017 40 H HA 0.718 5.275 4.556 0.001 0.000 0.340 40 H C -2.141 173.173 175.328 -0.023 0.000 1.014 40 H CA -0.474 55.567 56.048 -0.011 0.000 1.341 40 H CB 2.142 31.887 29.762 -0.028 0.000 1.739 40 H HN 0.471 nan 8.280 nan 0.000 0.506 41 V N 6.019 126.021 119.914 0.146 0.000 2.540 41 V HA 0.268 4.389 4.120 0.001 0.000 0.302 41 V C -0.403 175.696 176.094 0.008 0.000 1.035 41 V CA -0.733 61.599 62.300 0.053 0.000 0.873 41 V CB 1.723 33.683 31.823 0.228 0.000 0.992 41 V HN 0.540 nan 8.190 nan 0.000 0.428 42 V N 7.180 127.036 119.914 -0.096 0.000 2.289 42 V HA 0.385 4.506 4.120 0.001 0.000 0.272 42 V C -2.172 173.904 176.094 -0.031 0.000 1.026 42 V CA -1.329 60.926 62.300 -0.075 0.000 0.807 42 V CB 1.328 33.050 31.823 -0.168 0.000 1.044 42 V HN 0.710 nan 8.190 nan 0.000 0.443 43 P HA 0.381 nan 4.420 nan 0.000 0.284 43 P C -0.203 177.094 177.300 -0.005 0.000 1.292 43 P CA -0.087 63.009 63.100 -0.006 0.000 0.800 43 P CB 0.807 32.505 31.700 -0.002 0.000 1.188 44 D N -2.939 117.456 120.400 -0.009 0.000 2.945 44 D HA -0.112 4.529 4.640 0.001 0.000 0.225 44 D C -0.130 176.168 176.300 -0.002 0.000 1.158 44 D CA 0.995 54.992 54.000 -0.005 0.000 0.805 44 D CB -0.808 39.991 40.800 -0.000 0.000 1.098 44 D HN 0.396 nan 8.370 nan 0.000 0.426 45 Q N 0.091 119.888 119.800 -0.004 0.000 2.299 45 Q HA 0.364 4.705 4.340 0.001 0.000 0.246 45 Q C 0.369 176.372 176.000 0.005 0.000 0.935 45 Q CA -0.590 55.213 55.803 -0.000 0.000 0.887 45 Q CB 1.210 29.946 28.738 -0.003 0.000 1.223 45 Q HN 0.242 nan 8.270 nan 0.000 0.439 46 L N 3.761 124.988 121.223 0.008 0.000 2.312 46 L HA 0.290 4.631 4.340 0.001 0.000 0.287 46 L C -0.832 176.048 176.870 0.017 0.000 1.091 46 L CA 0.782 55.628 54.840 0.011 0.000 0.846 46 L CB -0.303 41.762 42.059 0.009 0.000 1.219 46 L HN 0.552 nan 8.230 nan 0.000 0.439 47 M N 4.223 123.836 119.600 0.023 0.000 2.575 47 M HA 0.821 5.302 4.480 0.001 0.000 0.284 47 M C -0.845 175.483 176.300 0.046 0.000 1.253 47 M CA -0.698 54.624 55.300 0.037 0.000 0.861 47 M CB 2.222 34.851 32.600 0.048 0.000 1.733 47 M HN 0.476 nan 8.290 nan 0.000 0.462 48 A N 1.365 124.220 122.820 0.060 0.000 2.475 48 A HA 0.916 5.237 4.320 0.001 0.000 0.301 48 A C -2.165 175.491 177.584 0.119 0.000 1.059 48 A CA -0.492 51.591 52.037 0.075 0.000 0.710 48 A CB 1.633 20.659 19.000 0.043 0.000 1.288 48 A HN 0.744 nan 8.150 nan 0.000 0.408 49 F N 1.471 121.402 119.950 -0.031 0.000 2.539 49 F HA 0.547 5.074 4.527 0.001 0.000 0.328 49 F C 0.971 176.746 175.800 -0.042 0.000 1.148 49 F CA 0.354 58.321 58.000 -0.056 0.000 0.940 49 F CB 1.851 40.781 39.000 -0.116 0.000 1.194 49 F HN 1.485 nan 8.300 nan 0.000 0.438 50 G N 3.225 111.992 108.800 -0.055 0.000 2.225 50 G HA2 0.047 4.007 3.960 0.001 0.000 0.267 50 G HA3 0.047 4.007 3.960 0.001 0.000 0.267 50 G C 1.044 175.976 174.900 0.053 0.000 1.024 50 G CA 0.653 45.771 45.100 0.031 0.000 0.784 50 G HN 2.255 nan 8.290 nan 0.000 0.507 51 G N -2.196 106.625 108.800 0.035 0.000 2.141 51 G HA2 0.210 4.171 3.960 0.001 0.000 0.242 51 G HA3 0.210 4.171 3.960 0.001 0.000 0.242 51 G C 0.480 175.404 174.900 0.041 0.000 0.982 51 G CA 1.327 46.445 45.100 0.031 0.000 0.662 51 G HN 2.608 nan 8.290 nan 0.000 0.527 52 S N -1.356 114.381 115.700 0.062 0.000 2.595 52 S HA 0.760 5.231 4.470 0.001 0.000 0.281 52 S C 0.597 175.230 174.600 0.055 0.000 1.117 52 S CA 0.613 58.843 58.200 0.049 0.000 0.873 52 S CB 1.810 65.035 63.200 0.041 0.000 1.108 52 S HN 1.496 nan 8.310 nan 0.000 0.477 53 S N 0.040 115.759 115.700 0.032 0.000 2.583 53 S HA 0.259 4.730 4.470 0.001 0.000 0.239 53 S C 0.065 174.670 174.600 0.009 0.000 0.966 53 S CA -0.543 57.672 58.200 0.026 0.000 0.973 53 S CB -0.427 62.783 63.200 0.017 0.000 0.794 53 S HN 0.679 nan 8.310 nan 0.000 0.463 54 E N 3.047 123.248 120.200 0.003 0.000 2.422 54 E HA 0.231 4.582 4.350 0.001 0.000 0.260 54 E C -2.547 174.028 176.600 -0.042 0.000 1.108 54 E CA -2.205 54.182 56.400 -0.022 0.000 0.943 54 E CB -0.436 29.246 29.700 -0.029 0.000 0.961 54 E HN 0.200 nan 8.360 nan 0.000 0.443 55 P HA -0.059 nan 4.420 nan 0.000 0.262 55 P C -0.484 176.745 177.300 -0.117 0.000 1.182 55 P CA 0.315 63.372 63.100 -0.072 0.000 0.761 55 P CB 0.287 31.943 31.700 -0.073 0.000 0.795 56 C N 1.304 120.542 119.300 -0.103 0.000 3.318 56 C HA 0.951 5.412 4.460 0.001 0.000 0.322 56 C C -1.123 173.820 174.990 -0.079 0.000 1.398 56 C CA -1.052 57.868 59.018 -0.164 0.000 1.339 56 C CB 1.242 28.903 27.740 -0.132 0.000 1.668 56 C HN 0.647 nan 8.230 nan 0.000 0.462 57 A N 0.925 123.702 122.820 -0.072 0.000 2.520 57 A HA 0.833 5.154 4.320 0.001 0.000 0.298 57 A C -1.502 176.125 177.584 0.071 0.000 1.051 57 A CA -0.475 51.565 52.037 0.005 0.000 0.690 57 A CB 1.028 20.037 19.000 0.016 0.000 1.281 57 A HN 1.084 nan 8.150 nan 0.000 0.402 58 L N 1.560 122.829 121.223 0.077 0.000 2.325 58 L HA 0.591 4.932 4.340 0.001 0.000 0.281 58 L C -0.788 176.096 176.870 0.024 0.000 1.004 58 L CA -0.495 54.414 54.840 0.114 0.000 0.823 58 L CB 1.505 43.638 42.059 0.123 0.000 1.236 58 L HN 0.782 nan 8.230 nan 0.000 0.415 59 C N 0.858 120.172 119.300 0.023 0.000 2.971 59 C HA 0.845 5.305 4.460 0.001 0.000 0.310 59 C C -0.028 174.920 174.990 -0.070 0.000 1.285 59 C CA -0.679 58.278 59.018 -0.102 0.000 1.593 59 C CB 2.224 29.932 27.740 -0.054 0.000 2.076 59 C HN 0.813 nan 8.230 nan 0.000 0.472 60 S N 0.538 116.166 115.700 -0.120 0.000 2.546 60 S HA 0.760 5.230 4.470 0.001 0.000 0.274 60 S C -1.505 173.165 174.600 0.115 0.000 1.121 60 S CA -0.446 57.763 58.200 0.014 0.000 0.887 60 S CB 1.700 65.014 63.200 0.191 0.000 1.094 60 S HN 0.635 nan 8.310 nan 0.000 0.474 61 L N 3.003 124.280 121.223 0.089 0.000 2.372 61 L HA 0.611 4.951 4.340 0.001 0.000 0.274 61 L C -1.634 175.342 176.870 0.177 0.000 0.988 61 L CA -0.136 54.848 54.840 0.240 0.000 0.833 61 L CB 0.893 43.084 42.059 0.220 0.000 1.236 61 L HN 0.750 nan 8.230 nan 0.000 0.410 62 H N 2.534 121.739 119.070 0.226 0.000 2.459 62 H HA 0.810 5.366 4.556 0.001 0.000 0.332 62 H C -0.702 174.697 175.328 0.118 0.000 1.094 62 H CA -0.294 55.877 56.048 0.206 0.000 1.224 62 H CB 1.879 31.714 29.762 0.121 0.000 1.449 62 H HN 0.583 nan 8.280 nan 0.000 0.484 63 S N 2.247 118.070 115.700 0.205 0.000 2.541 63 S HA 0.420 4.891 4.470 0.001 0.000 0.271 63 S C -0.954 173.684 174.600 0.064 0.000 1.133 63 S CA -0.795 57.458 58.200 0.087 0.000 0.876 63 S CB 0.743 63.971 63.200 0.045 0.000 1.105 63 S HN 0.560 nan 8.310 nan 0.000 0.470 64 I N 4.478 125.038 120.570 -0.018 0.000 2.311 64 I HA 0.457 4.628 4.170 0.001 0.000 0.297 64 I C 1.148 177.245 176.117 -0.033 0.000 1.131 64 I CA 0.641 61.922 61.300 -0.031 0.000 1.289 64 I CB -0.342 37.591 38.000 -0.113 0.000 1.446 64 I HN 1.016 nan 8.210 nan 0.000 0.524 65 G N 5.695 114.501 108.800 0.009 0.000 2.750 65 G HA2 -0.253 3.708 3.960 0.001 0.000 0.228 65 G HA3 -0.253 3.708 3.960 0.001 0.000 0.228 65 G C 0.295 175.212 174.900 0.027 0.000 1.367 65 G CA -0.544 44.562 45.100 0.008 0.000 0.871 65 G HN 0.613 nan 8.290 nan 0.000 0.560 66 K N -2.184 118.234 120.400 0.029 0.000 3.160 66 K HA -0.167 4.154 4.320 0.001 0.000 0.280 66 K C 0.335 177.024 176.600 0.148 0.000 1.154 66 K CA 1.692 58.024 56.287 0.075 0.000 0.822 66 K CB -1.669 30.886 32.500 0.092 0.000 1.239 66 K HN 0.908 nan 8.250 nan 0.000 0.489 67 I N 0.107 120.724 120.570 0.079 0.000 2.465 67 I HA 0.698 4.868 4.170 0.001 0.000 0.291 67 I C 0.916 177.016 176.117 -0.030 0.000 1.014 67 I CA -0.143 61.195 61.300 0.063 0.000 1.093 67 I CB 1.849 39.901 38.000 0.087 0.000 1.267 67 I HN 0.270 nan 8.210 nan 0.000 0.431 68 G N 2.922 111.656 108.800 -0.109 0.000 2.349 68 G HA2 0.406 4.367 3.960 0.001 0.000 0.294 68 G HA3 0.406 4.367 3.960 0.001 0.000 0.294 68 G C 0.399 175.198 174.900 -0.169 0.000 1.380 68 G CA -0.083 44.948 45.100 -0.115 0.000 0.811 68 G HN 0.706 nan 8.290 nan 0.000 0.519 69 G N 0.115 108.837 108.800 -0.129 0.000 2.545 69 G HA2 0.118 4.079 3.960 0.001 0.000 0.217 69 G HA3 0.118 4.079 3.960 0.001 0.000 0.217 69 G C 2.033 176.831 174.900 -0.170 0.000 1.218 69 G CA 2.773 47.795 45.100 -0.130 0.000 0.787 69 G HN 1.653 nan 8.290 nan 0.000 0.571 70 A N -0.111 122.609 122.820 -0.166 0.000 1.897 70 A HA 0.007 4.327 4.320 0.001 0.000 0.215 70 A C 2.361 179.772 177.584 -0.288 0.000 1.181 70 A CA 1.866 53.793 52.037 -0.183 0.000 0.620 70 A CB -0.401 18.513 19.000 -0.143 0.000 0.821 70 A HN 0.476 nan 8.150 nan 0.000 0.443 71 Q N -0.223 119.361 119.800 -0.361 0.000 2.084 71 Q HA -0.180 4.161 4.340 0.001 0.000 0.202 71 Q C 1.764 177.198 176.000 -0.944 0.000 0.978 71 Q CA 1.566 56.981 55.803 -0.646 0.000 0.844 71 Q CB -0.220 28.191 28.738 -0.545 0.000 0.898 71 Q HN 0.623 nan 8.270 nan 0.000 0.426 72 N N 0.426 118.733 118.700 -0.655 0.000 2.188 72 N HA -0.094 4.647 4.740 0.001 0.000 0.184 72 N C 1.516 176.769 175.510 -0.429 0.000 1.018 72 N CA 0.959 53.563 53.050 -0.743 0.000 0.858 72 N CB -0.148 37.866 38.487 -0.789 0.000 0.989 72 N HN 0.182 nan 8.380 nan 0.000 0.426 73 R N 0.111 120.440 120.500 -0.285 0.000 2.081 73 R HA -0.028 4.312 4.340 0.001 0.000 0.235 73 R C 2.254 178.478 176.300 -0.128 0.000 1.131 73 R CA 1.255 57.270 56.100 -0.143 0.000 0.960 73 R CB -0.410 29.822 30.300 -0.113 0.000 0.856 73 R HN 0.145 nan 8.270 nan 0.000 0.436 74 S N -0.210 115.350 115.700 -0.234 0.000 2.368 74 S HA -0.138 4.332 4.470 0.001 0.000 0.224 74 S C 1.727 176.285 174.600 -0.070 0.000 1.029 74 S CA 1.045 59.134 58.200 -0.185 0.000 0.988 74 S CB -0.170 62.867 63.200 -0.271 0.000 0.838 74 S HN 0.285 nan 8.310 nan 0.000 0.462 75 Y N 1.978 122.235 120.300 -0.071 0.000 2.224 75 Y HA 0.007 4.558 4.550 0.001 0.000 0.289 75 Y C 3.021 178.962 175.900 0.069 0.000 1.146 75 Y CA 0.813 58.906 58.100 -0.012 0.000 1.182 75 Y CB -1.209 37.266 38.460 0.025 0.000 0.983 75 Y HN 0.230 nan 8.280 nan 0.000 0.524 76 S N -0.257 115.597 115.700 0.257 0.000 2.368 76 S HA -0.185 4.285 4.470 0.001 0.000 0.224 76 S C 2.071 176.753 174.600 0.136 0.000 1.029 76 S CA 1.323 59.669 58.200 0.243 0.000 0.988 76 S CB -0.200 63.138 63.200 0.230 0.000 0.838 76 S HN 0.419 nan 8.310 nan 0.000 0.462 77 K N 0.840 121.289 120.400 0.082 0.000 2.026 77 K HA -0.104 4.217 4.320 0.001 0.000 0.208 77 K C 2.184 178.815 176.600 0.052 0.000 1.048 77 K CA 1.173 57.491 56.287 0.052 0.000 0.929 77 K CB -0.294 32.219 32.500 0.021 0.000 0.713 77 K HN 0.233 nan 8.250 nan 0.000 0.439 78 L N 1.445 122.703 121.223 0.057 0.000 1.994 78 L HA -0.161 4.180 4.340 0.001 0.000 0.208 78 L C 2.010 178.898 176.870 0.030 0.000 1.071 78 L CA 1.622 56.486 54.840 0.040 0.000 0.745 78 L CB -0.346 41.741 42.059 0.045 0.000 0.892 78 L HN 0.219 nan 8.230 nan 0.000 0.431 79 L N -1.697 119.547 121.223 0.034 0.000 2.072 79 L HA -0.204 4.136 4.340 0.001 0.000 0.205 79 L C 2.590 179.516 176.870 0.094 0.000 1.079 79 L CA 1.100 55.949 54.840 0.014 0.000 0.752 79 L CB -0.712 41.326 42.059 -0.035 0.000 0.906 79 L HN 0.367 nan 8.230 nan 0.000 0.436 80 C N 0.168 119.528 119.300 0.099 0.000 2.425 80 C HA -0.110 4.350 4.460 0.001 0.000 0.277 80 C C 2.910 177.940 174.990 0.066 0.000 1.280 80 C CA 0.858 59.926 59.018 0.084 0.000 1.744 80 C CB -1.590 26.192 27.740 0.070 0.000 1.989 80 C HN 0.711 nan 8.230 nan 0.000 0.491 81 G N 0.421 109.255 108.800 0.058 0.000 2.446 81 G HA2 -0.184 3.777 3.960 0.001 0.000 0.217 81 G HA3 -0.184 3.777 3.960 0.001 0.000 0.217 81 G C 1.556 176.497 174.900 0.068 0.000 1.168 81 G CA 0.696 45.825 45.100 0.049 0.000 0.771 81 G HN 0.527 nan 8.290 nan 0.000 0.551 82 L N -0.163 121.116 121.223 0.092 0.000 2.056 82 L HA 0.024 4.365 4.340 0.001 0.000 0.207 82 L C 2.902 179.900 176.870 0.213 0.000 1.078 82 L CA 0.525 55.459 54.840 0.157 0.000 0.749 82 L CB -0.354 41.798 42.059 0.155 0.000 0.901 82 L HN 0.179 nan 8.230 nan 0.000 0.433 83 L N -0.617 120.723 121.223 0.194 0.000 2.083 83 L HA -0.179 4.162 4.340 0.001 0.000 0.209 83 L C 2.832 179.729 176.870 0.045 0.000 1.083 83 L CA 1.050 55.981 54.840 0.151 0.000 0.752 83 L CB -0.712 41.434 42.059 0.145 0.000 0.899 83 L HN 0.238 nan 8.230 nan 0.000 0.433 84 A N -0.186 122.656 122.820 0.037 0.000 1.873 84 A HA -0.239 4.082 4.320 0.001 0.000 0.215 84 A C 2.299 179.884 177.584 0.001 0.000 1.186 84 A CA 1.736 53.776 52.037 0.004 0.000 0.616 84 A CB -0.482 18.521 19.000 0.004 0.000 0.823 84 A HN 0.448 nan 8.150 nan 0.000 0.442 85 E N -0.906 119.308 120.200 0.024 0.000 2.072 85 E HA -0.199 4.152 4.350 0.001 0.000 0.191 85 E C 2.116 178.717 176.600 0.002 0.000 0.985 85 E CA 0.986 57.398 56.400 0.020 0.000 0.801 85 E CB 0.011 29.737 29.700 0.042 0.000 0.750 85 E HN 0.348 nan 8.360 nan 0.000 0.452 86 R N -0.297 120.203 120.500 0.000 0.000 2.128 86 R HA 0.147 4.488 4.340 0.001 0.000 0.211 86 R C 2.143 178.323 176.300 -0.200 0.000 1.067 86 R CA 0.483 56.533 56.100 -0.083 0.000 1.010 86 R CB -0.055 30.205 30.300 -0.067 0.000 0.922 86 R HN 0.282 nan 8.270 nan 0.000 0.457 87 L N 0.750 121.858 121.223 -0.191 0.000 2.693 87 L HA 0.246 4.587 4.340 0.001 0.000 0.235 87 L C -0.097 176.706 176.870 -0.111 0.000 1.127 87 L CA -0.222 54.499 54.840 -0.198 0.000 0.914 87 L CB 0.263 42.188 42.059 -0.224 0.000 1.193 87 L HN -0.026 nan 8.230 nan 0.000 0.502 88 R N 0.373 120.826 120.500 -0.078 0.000 3.651 88 R HA -0.138 4.203 4.340 0.001 0.000 0.292 88 R C -0.401 175.861 176.300 -0.063 0.000 1.161 88 R CA 0.675 56.740 56.100 -0.059 0.000 0.787 88 R CB -2.984 27.282 30.300 -0.056 0.000 1.249 88 R HN 0.337 nan 8.270 nan 0.000 0.476 89 I N 0.932 121.463 120.570 -0.064 0.000 2.331 89 I HA 0.107 4.277 4.170 0.001 0.000 0.292 89 I C 0.811 176.878 176.117 -0.084 0.000 0.998 89 I CA -0.361 60.890 61.300 -0.082 0.000 1.267 89 I CB 1.535 39.487 38.000 -0.080 0.000 1.386 89 I HN -0.055 nan 8.210 nan 0.000 0.476 90 S N 7.990 123.623 115.700 -0.111 0.000 2.537 90 S HA 0.040 4.511 4.470 0.001 0.000 0.286 90 S C -1.464 173.057 174.600 -0.131 0.000 1.299 90 S CA -0.758 57.376 58.200 -0.109 0.000 1.067 90 S CB 0.690 63.815 63.200 -0.125 0.000 0.864 90 S HN 0.471 nan 8.310 nan 0.000 0.494 91 P HA -0.145 nan 4.420 nan 0.000 0.218 91 P C 0.869 178.107 177.300 -0.103 0.000 1.146 91 P CA 0.983 64.046 63.100 -0.062 0.000 0.813 91 P CB -0.009 31.681 31.700 -0.015 0.000 0.778 92 D N -1.402 118.922 120.400 -0.128 0.000 2.363 92 D HA -0.096 4.545 4.640 0.001 0.000 0.226 92 D C 0.955 177.007 176.300 -0.412 0.000 1.020 92 D CA 0.468 54.382 54.000 -0.144 0.000 0.892 92 D CB -0.577 40.188 40.800 -0.059 0.000 0.900 92 D HN 0.173 nan 8.370 nan 0.000 0.531 93 R N -0.035 120.088 120.500 -0.629 0.000 2.652 93 R HA 0.329 4.670 4.340 0.001 0.000 0.372 93 R C -0.824 174.830 176.300 -1.077 0.000 1.104 93 R CA -0.262 55.016 56.100 -1.371 0.000 1.072 93 R CB 1.442 31.218 30.300 -0.873 0.000 1.367 93 R HN -0.002 nan 8.270 nan 0.000 0.577 94 V N 1.356 120.926 119.914 -0.573 0.000 2.487 94 V HA 0.378 4.498 4.120 0.001 0.000 0.298 94 V C -1.027 175.094 176.094 0.045 0.000 1.028 94 V CA -0.890 61.302 62.300 -0.180 0.000 0.860 94 V CB 1.707 33.508 31.823 -0.036 0.000 0.991 94 V HN 0.078 nan 8.190 nan 0.000 0.427 95 Y N 4.432 124.862 120.300 0.217 0.000 2.377 95 Y HA 0.703 5.254 4.550 0.002 0.000 0.339 95 Y C 0.024 175.964 175.900 0.068 0.000 1.011 95 Y CA -1.728 56.473 58.100 0.169 0.000 1.093 95 Y CB 1.885 40.453 38.460 0.180 0.000 1.201 95 Y HN 0.442 nan 8.280 nan 0.000 0.455 96 I N 3.323 123.996 120.570 0.172 0.000 2.439 96 I HA 0.309 4.480 4.170 0.001 0.000 0.283 96 I C -0.801 175.125 176.117 -0.318 0.000 1.023 96 I CA -0.548 60.703 61.300 -0.082 0.000 1.100 96 I CB 1.327 39.237 38.000 -0.149 0.000 1.238 96 I HN 0.542 nan 8.210 nan 0.000 0.445 97 N N 5.499 124.023 118.700 -0.294 0.000 2.444 97 N HA 0.372 5.113 4.740 0.001 0.000 0.271 97 N C -1.390 173.719 175.510 -0.670 0.000 1.069 97 N CA -0.411 52.390 53.050 -0.416 0.000 0.965 97 N CB 0.846 39.175 38.487 -0.263 0.000 1.092 97 N HN 0.396 nan 8.380 nan 0.000 0.476 98 Y N 1.833 121.886 120.300 -0.412 0.000 2.342 98 Y HA 0.336 4.887 4.550 0.001 0.000 0.334 98 Y C -0.700 174.840 175.900 -0.600 0.000 1.067 98 Y CA -0.570 57.340 58.100 -0.318 0.000 1.128 98 Y CB 0.834 39.235 38.460 -0.100 0.000 1.200 98 Y HN 0.434 nan 8.280 nan 0.000 0.464 99 Y N 1.349 121.641 120.300 -0.013 0.000 2.329 99 Y HA 0.206 4.756 4.550 0.001 0.000 0.328 99 Y C -0.605 175.321 175.900 0.044 0.000 0.992 99 Y CA -1.428 56.643 58.100 -0.049 0.000 1.151 99 Y CB 1.396 39.708 38.460 -0.247 0.000 1.150 99 Y HN 0.507 nan 8.280 nan 0.000 0.450 100 D N 4.403 124.912 120.400 0.182 0.000 2.393 100 D HA 0.190 4.831 4.640 0.001 0.000 0.232 100 D C -0.548 175.842 176.300 0.151 0.000 1.192 100 D CA -0.148 53.935 54.000 0.140 0.000 0.882 100 D CB 0.557 41.409 40.800 0.087 0.000 1.038 100 D HN 0.312 nan 8.370 nan 0.000 0.499 101 M N 2.653 122.346 119.600 0.156 0.000 2.216 101 M HA 0.219 4.699 4.480 0.001 0.000 0.356 101 M C 0.188 176.548 176.300 0.101 0.000 1.205 101 M CA -0.652 54.736 55.300 0.147 0.000 1.122 101 M CB 0.548 33.246 32.600 0.163 0.000 1.571 101 M HN 0.160 nan 8.290 nan 0.000 0.464 102 N N 1.576 120.334 118.700 0.096 0.000 2.513 102 N HA 0.196 4.937 4.740 0.001 0.000 0.268 102 N C 0.962 176.532 175.510 0.100 0.000 1.180 102 N CA 0.041 53.140 53.050 0.082 0.000 0.948 102 N CB 0.824 39.356 38.487 0.075 0.000 1.083 102 N HN 0.748 nan 8.380 nan 0.000 0.455 103 A N 2.297 125.176 122.820 0.099 0.000 1.940 103 A HA -0.169 4.152 4.320 0.001 0.000 0.219 103 A C 1.963 179.656 177.584 0.181 0.000 1.176 103 A CA 2.008 54.138 52.037 0.154 0.000 0.631 103 A CB -0.765 18.320 19.000 0.142 0.000 0.814 103 A HN 0.725 nan 8.150 nan 0.000 0.446 104 A N -0.382 122.512 122.820 0.124 0.000 2.121 104 A HA -0.100 4.221 4.320 0.001 0.000 0.218 104 A C 1.452 179.095 177.584 0.097 0.000 1.154 104 A CA 1.423 53.522 52.037 0.102 0.000 0.679 104 A CB -0.366 18.678 19.000 0.073 0.000 0.795 104 A HN 0.505 nan 8.150 nan 0.000 0.458 105 N N -0.408 118.356 118.700 0.107 0.000 2.251 105 N HA 0.186 4.927 4.740 0.001 0.000 0.217 105 N C -0.822 174.757 175.510 0.115 0.000 1.124 105 N CA 0.285 53.391 53.050 0.093 0.000 0.843 105 N CB 0.991 39.527 38.487 0.081 0.000 1.024 105 N HN 0.151 nan 8.380 nan 0.000 0.501 106 V N 0.330 120.349 119.914 0.174 0.000 2.376 106 V HA 0.560 4.680 4.120 0.001 0.000 0.287 106 V C 0.640 176.866 176.094 0.220 0.000 1.015 106 V CA -1.147 61.294 62.300 0.236 0.000 0.834 106 V CB 1.330 33.377 31.823 0.372 0.000 1.001 106 V HN 0.099 nan 8.190 nan 0.000 0.428 107 G N 3.151 112.031 108.800 0.132 0.000 2.420 107 G HA2 0.529 4.489 3.960 0.001 0.000 0.284 107 G HA3 0.529 4.489 3.960 0.001 0.000 0.284 107 G C -1.458 173.514 174.900 0.120 0.000 1.177 107 G CA -0.312 44.828 45.100 0.067 0.000 0.841 107 G HN 0.833 nan 8.290 nan 0.000 0.527 108 W N 2.235 123.392 121.300 -0.237 0.000 3.818 108 W HA 0.396 5.057 4.660 0.001 0.000 0.283 108 W C -0.301 176.071 176.519 -0.244 0.000 1.265 108 W CA -0.903 56.288 57.345 -0.258 0.000 1.226 108 W CB 0.750 29.923 29.460 -0.479 0.000 1.281 108 W HN 0.766 nan 8.180 nan 0.000 0.539 109 N N 4.717 122.837 118.700 -0.967 0.000 2.725 109 N HA -0.281 4.459 4.740 0.001 0.000 0.251 109 N C 0.316 175.503 175.510 -0.538 0.000 1.031 109 N CA 1.932 54.363 53.050 -1.031 0.000 0.720 109 N CB -1.136 36.189 38.487 -1.938 0.000 0.930 109 N HN 0.685 nan 8.380 nan 0.000 0.543 110 N N -2.652 115.848 118.700 -0.333 0.000 2.909 110 N HA -0.200 4.541 4.740 0.001 0.000 0.242 110 N C -0.327 175.088 175.510 -0.158 0.000 0.975 110 N CA 1.438 54.364 53.050 -0.206 0.000 0.921 110 N CB -1.356 37.018 38.487 -0.189 0.000 1.112 110 N HN 0.648 nan 8.380 nan 0.000 0.581 111 S N -1.849 113.750 115.700 -0.169 0.000 3.121 111 S HA 0.725 5.196 4.470 0.001 0.000 0.324 111 S C -0.531 174.017 174.600 -0.086 0.000 1.192 111 S CA 0.383 58.520 58.200 -0.105 0.000 0.937 111 S CB 1.461 64.604 63.200 -0.095 0.000 1.336 111 S HN 0.339 nan 8.310 nan 0.000 0.664 112 T N -0.987 113.535 114.554 -0.053 0.000 2.858 112 T HA 0.642 4.993 4.350 0.001 0.000 0.285 112 T C -0.069 174.599 174.700 -0.052 0.000 1.052 112 T CA -0.422 61.656 62.100 -0.036 0.000 1.009 112 T CB 0.467 69.365 68.868 0.050 0.000 1.241 112 T HN 0.320 nan 8.240 nan 0.000 0.542 113 F N 1.065 121.108 119.950 0.156 0.000 2.811 113 F HA 0.475 5.003 4.527 0.001 0.000 0.301 113 F C 1.954 177.807 175.800 0.088 0.000 1.151 113 F CA -0.082 57.997 58.000 0.132 0.000 1.412 113 F CB -0.845 38.207 39.000 0.088 0.000 1.113 113 F HN 0.816 nan 8.300 nan 0.000 0.579 114 A N 0.000 122.945 122.820 0.208 0.000 2.254 114 A HA 0.000 4.321 4.320 0.001 0.000 0.244 114 A CA 0.000 52.121 52.037 0.139 0.000 0.836 114 A CB 0.000 19.059 19.000 0.098 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486