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 3iy1_1_A DATA FIRST_RESID 1 DATA SEQUENCE LMTQIPPSLS ASLGDKVTIT CQASQNINKY IAWYQQKPGK VPGLLIHYTS DATA SEQUENCE TLVSGIPSRF SGSGSGRDYS FSISNVESED IASYYCLQYD SSPRTFGGGT DATA SEQUENCE KLELKRA 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.888 176.870 0.031 0.000 1.165 1 L CA 0.000 54.857 54.840 0.028 0.000 0.813 1 L CB 0.000 42.079 42.059 0.034 0.000 0.961 2 M N -0.485 119.140 119.600 0.042 0.000 2.520 2 M HA 0.628 5.108 4.480 0.000 0.000 0.283 2 M C -1.515 174.825 176.300 0.067 0.000 1.237 2 M CA 0.018 55.348 55.300 0.050 0.000 0.885 2 M CB 2.644 35.268 32.600 0.039 0.000 1.727 2 M HN 0.418 nan 8.290 nan 0.000 0.468 3 T N 2.234 116.832 114.554 0.074 0.000 2.879 3 T HA 0.527 4.877 4.350 0.000 0.000 0.290 3 T C -1.562 173.198 174.700 0.100 0.000 0.993 3 T CA -0.560 61.587 62.100 0.079 0.000 0.975 3 T CB 1.537 70.444 68.868 0.066 0.000 0.981 3 T HN 0.625 nan 8.240 nan 0.000 0.439 4 Q N 2.981 122.845 119.800 0.106 0.000 2.331 4 Q HA 0.732 5.072 4.340 0.000 0.000 0.267 4 Q C -1.435 174.630 176.000 0.109 0.000 1.006 4 Q CA -0.891 54.994 55.803 0.136 0.000 0.818 4 Q CB 1.366 30.194 28.738 0.149 0.000 1.276 4 Q HN 0.671 nan 8.270 nan 0.000 0.450 5 I N 4.524 125.162 120.570 0.113 0.000 2.619 5 I HA 0.686 4.856 4.170 0.000 0.000 0.292 5 I C -2.856 173.308 176.117 0.079 0.000 1.100 5 I CA -2.262 59.086 61.300 0.079 0.000 1.043 5 I CB 2.343 40.381 38.000 0.063 0.000 1.239 5 I HN 0.492 nan 8.210 nan 0.000 0.420 6 P HA 0.514 nan 4.420 nan 0.000 0.281 6 P C -2.668 174.658 177.300 0.043 0.000 1.281 6 P CA -1.408 61.717 63.100 0.041 0.000 0.811 6 P CB 1.024 32.739 31.700 0.025 0.000 1.154 7 P HA 0.001 nan 4.420 nan 0.000 0.216 7 P C 0.721 178.037 177.300 0.027 0.000 1.156 7 P CA 1.011 64.130 63.100 0.031 0.000 0.855 7 P CB 0.225 31.941 31.700 0.028 0.000 0.786 8 S N -0.663 115.052 115.700 0.025 0.000 2.568 8 S HA 0.634 5.104 4.470 0.000 0.000 0.302 8 S C -1.279 173.333 174.600 0.020 0.000 1.082 8 S CA -0.597 57.618 58.200 0.025 0.000 1.009 8 S CB 0.508 63.720 63.200 0.021 0.000 1.069 8 S HN -0.036 nan 8.310 nan 0.000 0.500 9 L N 4.247 125.483 121.223 0.021 0.000 2.563 9 L HA 0.471 4.811 4.340 0.000 0.000 0.259 9 L C -0.460 176.416 176.870 0.010 0.000 1.034 9 L CA -0.124 54.721 54.840 0.008 0.000 0.899 9 L CB 1.261 43.318 42.059 -0.003 0.000 1.159 9 L HN 0.673 nan 8.230 nan 0.000 0.456 10 S N 3.134 118.838 115.700 0.006 0.000 2.499 10 S HA 0.915 5.385 4.470 0.000 0.000 0.275 10 S C 0.060 174.658 174.600 -0.004 0.000 1.257 10 S CA 0.071 58.275 58.200 0.006 0.000 1.050 10 S CB 1.304 64.508 63.200 0.007 0.000 0.937 10 S HN 1.138 nan 8.310 nan 0.000 0.490 11 A N 2.874 125.693 122.820 -0.002 0.000 2.539 11 A HA 0.779 5.099 4.320 0.000 0.000 0.296 11 A C -0.160 177.417 177.584 -0.011 0.000 1.073 11 A CA -0.841 51.188 52.037 -0.015 0.000 0.700 11 A CB 1.570 20.552 19.000 -0.030 0.000 1.296 11 A HN 0.748 nan 8.150 nan 0.000 0.405 12 S N 0.282 115.971 115.700 -0.018 0.000 2.646 12 S HA 0.576 5.046 4.470 0.000 0.000 0.276 12 S C 0.084 174.673 174.600 -0.018 0.000 1.222 12 S CA -0.486 57.706 58.200 -0.014 0.000 1.014 12 S CB 0.654 63.844 63.200 -0.016 0.000 0.991 12 S HN 0.544 nan 8.310 nan 0.000 0.533 13 L N 2.039 123.255 121.223 -0.012 0.000 2.490 13 L HA 0.327 4.667 4.340 0.000 0.000 0.274 13 L C 1.587 178.441 176.870 -0.026 0.000 1.201 13 L CA 0.787 55.618 54.840 -0.015 0.000 0.869 13 L CB -0.152 41.903 42.059 -0.006 0.000 1.123 13 L HN 1.054 nan 8.230 nan 0.000 0.484 14 G N 1.428 110.206 108.800 -0.037 0.000 2.284 14 G HA2 -0.252 3.708 3.960 0.000 0.000 0.230 14 G HA3 -0.252 3.708 3.960 0.000 0.000 0.230 14 G C 0.255 175.120 174.900 -0.059 0.000 1.021 14 G CA -0.044 45.029 45.100 -0.045 0.000 0.619 14 G HN 0.598 nan 8.290 nan 0.000 0.510 15 D N 0.804 121.169 120.400 -0.057 0.000 2.352 15 D HA 0.493 5.133 4.640 0.000 0.000 0.238 15 D C 0.655 176.897 176.300 -0.096 0.000 1.286 15 D CA 0.384 54.344 54.000 -0.067 0.000 0.923 15 D CB 0.605 41.371 40.800 -0.057 0.000 1.146 15 D HN 0.533 nan 8.370 nan 0.000 0.471 16 K N -0.106 120.231 120.400 -0.104 0.000 2.156 16 K HA 0.650 4.970 4.320 0.000 0.000 0.250 16 K C -1.429 175.085 176.600 -0.143 0.000 0.955 16 K CA -0.773 55.428 56.287 -0.143 0.000 0.855 16 K CB 1.687 34.107 32.500 -0.134 0.000 1.101 16 K HN 0.168 nan 8.250 nan 0.000 0.434 17 V N 1.358 121.157 119.914 -0.193 0.000 3.114 17 V HA 0.579 4.699 4.120 0.000 0.000 0.308 17 V C -1.673 174.287 176.094 -0.223 0.000 1.168 17 V CA -0.309 61.886 62.300 -0.176 0.000 1.015 17 V CB 2.698 34.429 31.823 -0.153 0.000 1.050 17 V HN 0.973 nan 8.190 nan 0.000 0.433 18 T N 5.801 120.255 114.554 -0.167 0.000 2.928 18 T HA 0.660 5.010 4.350 0.000 0.000 0.296 18 T C -0.969 173.670 174.700 -0.101 0.000 1.000 18 T CA -0.087 61.914 62.100 -0.164 0.000 0.989 18 T CB 1.174 69.972 68.868 -0.117 0.000 1.005 18 T HN 0.507 nan 8.240 nan 0.000 0.442 19 I N 2.359 122.870 120.570 -0.097 0.000 2.465 19 I HA 0.547 4.717 4.170 0.000 0.000 0.291 19 I C 0.092 176.268 176.117 0.098 0.000 1.014 19 I CA -0.524 60.778 61.300 0.002 0.000 1.093 19 I CB 2.343 40.346 38.000 0.004 0.000 1.267 19 I HN 0.520 nan 8.210 nan 0.000 0.431 20 T N 3.489 118.171 114.554 0.213 0.000 2.924 20 T HA 0.593 4.943 4.350 0.000 0.000 0.291 20 T C -0.970 173.954 174.700 0.373 0.000 1.045 20 T CA -0.463 61.826 62.100 0.315 0.000 1.015 20 T CB 1.760 70.729 68.868 0.168 0.000 1.103 20 T HN 0.525 nan 8.240 nan 0.000 0.496 21 C N 1.881 121.413 119.300 0.386 0.000 2.898 21 C HA 0.771 5.231 4.460 0.000 0.000 0.304 21 C C -1.070 174.040 174.990 0.201 0.000 1.237 21 C CA -0.826 58.339 59.018 0.245 0.000 1.529 21 C CB 1.838 29.667 27.740 0.148 0.000 2.021 21 C HN 1.025 nan 8.230 nan 0.000 0.474 22 Q N 1.870 121.753 119.800 0.137 0.000 2.331 22 Q HA 0.812 5.152 4.340 0.000 0.000 0.272 22 Q C -1.099 174.957 176.000 0.092 0.000 1.062 22 Q CA -0.413 55.454 55.803 0.106 0.000 0.806 22 Q CB 2.039 30.817 28.738 0.068 0.000 1.312 22 Q HN 0.800 nan 8.270 nan 0.000 0.431 23 A N 1.640 124.518 122.820 0.097 0.000 2.284 23 A HA 0.673 4.994 4.320 0.000 0.000 0.317 23 A C 0.220 177.835 177.584 0.051 0.000 1.120 23 A CA -0.521 51.562 52.037 0.077 0.000 0.900 23 A CB 1.608 20.669 19.000 0.103 0.000 1.319 23 A HN 0.794 nan 8.150 nan 0.000 0.494 24 S N -1.090 114.634 115.700 0.040 0.000 2.497 24 S HA 0.152 4.622 4.470 0.000 0.000 0.221 24 S C 0.711 175.325 174.600 0.024 0.000 1.037 24 S CA 0.258 58.476 58.200 0.029 0.000 0.920 24 S CB 0.100 63.315 63.200 0.026 0.000 0.800 24 S HN 0.655 nan 8.310 nan 0.000 0.505 25 Q N 0.767 120.583 119.800 0.027 0.000 2.495 25 Q HA 0.394 4.734 4.340 0.000 0.000 0.283 25 Q C -1.103 174.913 176.000 0.026 0.000 1.097 25 Q CA -0.990 54.825 55.803 0.020 0.000 0.836 25 Q CB 0.660 29.409 28.738 0.018 0.000 1.426 25 Q HN 0.093 nan 8.270 nan 0.000 0.459 26 N N 1.534 120.243 118.700 0.014 0.000 2.497 26 N HA 0.161 4.901 4.740 0.000 0.000 0.271 26 N C 0.226 175.744 175.510 0.014 0.000 1.142 26 N CA 0.217 53.275 53.050 0.013 0.000 0.965 26 N CB 0.703 39.184 38.487 -0.011 0.000 1.077 26 N HN 0.560 nan 8.380 nan 0.000 0.462 27 I N -1.425 119.171 120.570 0.043 0.000 4.154 27 I HA 0.300 4.470 4.170 0.000 0.000 0.334 27 I C -0.262 175.754 176.117 -0.169 0.000 1.371 27 I CA -0.290 61.007 61.300 -0.005 0.000 1.110 27 I CB 0.068 38.080 38.000 0.019 0.000 1.085 27 I HN 0.132 nan 8.210 nan 0.000 0.398 28 N N 3.024 121.621 118.700 -0.170 0.000 2.780 28 N HA -0.211 4.529 4.740 0.000 0.000 0.248 28 N C 0.062 175.173 175.510 -0.665 0.000 1.102 28 N CA 1.254 54.051 53.050 -0.422 0.000 0.697 28 N CB -1.214 36.919 38.487 -0.589 0.000 1.028 28 N HN 0.703 nan 8.380 nan 0.000 0.554 29 K N -2.963 117.257 120.400 -0.300 0.000 3.446 29 K HA -0.248 4.072 4.320 0.000 0.000 0.312 29 K C -0.979 175.325 176.600 -0.493 0.000 1.329 29 K CA 1.187 57.240 56.287 -0.391 0.000 0.935 29 K CB -1.323 30.845 32.500 -0.554 0.000 1.281 29 K HN 0.305 nan 8.250 nan 0.000 0.457 30 Y N 0.909 121.039 120.300 -0.283 0.000 2.751 30 Y HA 0.550 5.100 4.550 0.000 0.000 0.333 30 Y C 0.308 176.051 175.900 -0.262 0.000 1.122 30 Y CA -1.094 56.911 58.100 -0.158 0.000 1.367 30 Y CB 0.405 38.835 38.460 -0.051 0.000 1.242 30 Y HN 0.139 nan 8.280 nan 0.000 0.505 31 I N 0.944 121.368 120.570 -0.242 0.000 3.006 31 I HA 0.896 5.066 4.170 0.000 0.000 0.306 31 I C -1.388 174.551 176.117 -0.297 0.000 1.250 31 I CA -0.928 60.142 61.300 -0.383 0.000 0.996 31 I CB 2.122 39.657 38.000 -0.776 0.000 1.261 31 I HN 0.416 nan 8.210 nan 0.000 0.442 32 A N 3.979 126.578 122.820 -0.367 0.000 2.532 32 A HA 0.811 5.131 4.320 0.000 0.000 0.290 32 A C -2.466 174.813 177.584 -0.509 0.000 1.143 32 A CA -0.438 51.431 52.037 -0.280 0.000 0.728 32 A CB 1.280 20.189 19.000 -0.153 0.000 1.317 32 A HN 0.698 nan 8.150 nan 0.000 0.414 33 W N -0.326 120.796 121.300 -0.297 0.000 2.739 33 W HA 0.662 5.322 4.660 0.000 0.000 0.331 33 W C -1.384 174.846 176.519 -0.481 0.000 1.049 33 W CA -0.005 57.186 57.345 -0.257 0.000 1.234 33 W CB 1.688 30.987 29.460 -0.269 0.000 1.404 33 W HN 0.615 nan 8.180 nan 0.000 0.477 34 Y N 1.400 121.851 120.300 0.252 0.000 2.485 34 Y HA 0.419 4.969 4.550 0.000 0.000 0.345 34 Y C -0.020 175.905 175.900 0.041 0.000 0.998 34 Y CA -1.236 56.947 58.100 0.138 0.000 1.059 34 Y CB 2.223 40.794 38.460 0.185 0.000 1.234 34 Y HN 0.249 nan 8.280 nan 0.000 0.461 35 Q N 2.534 122.344 119.800 0.017 0.000 2.333 35 Q HA 0.277 4.617 4.340 0.000 0.000 0.268 35 Q C -1.405 174.546 176.000 -0.081 0.000 1.007 35 Q CA -0.853 54.781 55.803 -0.281 0.000 0.810 35 Q CB 1.695 30.203 28.738 -0.384 0.000 1.264 35 Q HN 0.775 nan 8.270 nan 0.000 0.452 36 Q N 4.594 124.370 119.800 -0.040 0.000 2.462 36 Q HA 0.260 4.600 4.340 0.000 0.000 0.247 36 Q C -0.940 175.046 176.000 -0.024 0.000 1.044 36 Q CA -0.451 55.361 55.803 0.015 0.000 0.803 36 Q CB 0.792 29.595 28.738 0.108 0.000 1.190 36 Q HN 0.404 nan 8.270 nan 0.000 0.507 37 K N 3.852 124.231 120.400 -0.035 0.000 2.380 37 K HA 0.175 4.495 4.320 0.000 0.000 0.267 37 K C -2.223 174.377 176.600 -0.000 0.000 0.990 37 K CA -1.381 54.895 56.287 -0.018 0.000 0.946 37 K CB 0.224 32.719 32.500 -0.008 0.000 0.937 37 K HN 0.519 nan 8.250 nan 0.000 0.491 38 P HA -0.065 nan 4.420 nan 0.000 0.267 38 P C 0.352 177.655 177.300 0.006 0.000 1.205 38 P CA 0.484 63.592 63.100 0.013 0.000 0.765 38 P CB 0.394 32.105 31.700 0.019 0.000 0.828 39 G N 1.924 110.725 108.800 0.002 0.000 2.160 39 G HA2 -0.229 3.731 3.960 0.000 0.000 0.244 39 G HA3 -0.229 3.731 3.960 0.000 0.000 0.244 39 G C -0.102 174.793 174.900 -0.009 0.000 1.022 39 G CA 0.144 45.242 45.100 -0.003 0.000 0.741 39 G HN 0.641 nan 8.290 nan 0.000 0.508 40 K N -1.511 118.881 120.400 -0.013 0.000 2.499 40 K HA 0.649 4.969 4.320 0.000 0.000 0.277 40 K C 0.288 176.868 176.600 -0.032 0.000 1.025 40 K CA -0.846 55.430 56.287 -0.019 0.000 0.900 40 K CB 1.992 34.484 32.500 -0.013 0.000 1.494 40 K HN 0.154 nan 8.250 nan 0.000 0.442 41 V N 0.913 120.804 119.914 -0.039 0.000 3.264 41 V HA 0.244 4.364 4.120 0.000 0.000 0.304 41 V C -2.194 173.868 176.094 -0.052 0.000 1.086 41 V CA -1.506 60.758 62.300 -0.061 0.000 1.090 41 V CB 0.210 31.997 31.823 -0.058 0.000 1.112 41 V HN 0.629 nan 8.190 nan 0.000 0.472 42 P HA 0.483 nan 4.420 nan 0.000 0.274 42 P C -0.228 177.097 177.300 0.042 0.000 1.246 42 P CA 0.102 63.184 63.100 -0.030 0.000 0.795 42 P CB 0.631 32.246 31.700 -0.142 0.000 1.006 43 G N 0.107 108.988 108.800 0.135 0.000 2.659 43 G HA2 0.533 4.493 3.960 0.000 0.000 0.296 43 G HA3 0.533 4.493 3.960 0.000 0.000 0.296 43 G C -1.829 173.200 174.900 0.215 0.000 1.369 43 G CA -0.490 44.694 45.100 0.140 0.000 0.937 43 G HN 0.485 nan 8.290 nan 0.000 0.485 44 L N 0.578 121.884 121.223 0.139 0.000 2.395 44 L HA 0.606 4.946 4.340 0.000 0.000 0.269 44 L C 0.374 177.183 176.870 -0.101 0.000 1.133 44 L CA -0.143 54.655 54.840 -0.071 0.000 0.812 44 L CB 1.019 43.083 42.059 0.007 0.000 1.125 44 L HN 0.570 nan 8.230 nan 0.000 0.452 45 L N 3.540 124.666 121.223 -0.162 0.000 2.666 45 L HA 0.389 4.729 4.340 0.000 0.000 0.184 45 L C -0.381 176.503 176.870 0.022 0.000 1.092 45 L CA -0.141 54.627 54.840 -0.120 0.000 0.857 45 L CB 0.277 42.198 42.059 -0.230 0.000 1.281 45 L HN 0.402 nan 8.230 nan 0.000 0.489 46 I N -0.293 120.319 120.570 0.071 0.000 2.647 46 I HA 0.329 4.499 4.170 0.000 0.000 0.295 46 I C -0.858 175.334 176.117 0.125 0.000 1.078 46 I CA -0.393 60.990 61.300 0.139 0.000 1.048 46 I CB 1.950 40.116 38.000 0.277 0.000 1.239 46 I HN 0.137 nan 8.210 nan 0.000 0.421 47 H N 3.870 123.002 119.070 0.104 0.000 2.895 47 H HA 0.364 4.920 4.556 0.000 0.000 0.373 47 H C -0.757 174.701 175.328 0.215 0.000 1.174 47 H CA -1.179 54.924 56.048 0.092 0.000 1.144 47 H CB 0.926 30.725 29.762 0.061 0.000 1.793 47 H HN 0.680 nan 8.280 nan 0.000 0.551 48 Y N 1.561 121.924 120.300 0.106 0.000 3.234 48 Y HA -0.369 4.181 4.550 0.000 0.000 0.207 48 Y C 0.657 176.592 175.900 0.060 0.000 1.316 48 Y CA 1.758 59.921 58.100 0.104 0.000 1.309 48 Y CB -2.025 36.505 38.460 0.115 0.000 1.408 48 Y HN 1.229 nan 8.280 nan 0.000 0.544 49 T N -2.462 112.067 114.554 -0.043 0.000 12.788 49 T HA -0.377 3.974 4.350 0.000 0.000 0.415 49 T C 0.930 175.743 174.700 0.189 0.000 1.469 49 T CA 2.372 64.499 62.100 0.045 0.000 2.411 49 T CB -1.668 67.192 68.868 -0.015 0.000 2.796 49 T HN 0.899 nan 8.240 nan 0.000 0.707 50 S N -0.131 115.641 115.700 0.121 0.000 2.733 50 S HA 0.266 4.736 4.470 0.000 0.000 0.270 50 S C 0.136 174.773 174.600 0.061 0.000 1.062 50 S CA 0.631 58.904 58.200 0.122 0.000 1.256 50 S CB 0.753 64.017 63.200 0.106 0.000 1.187 50 S HN 0.561 nan 8.310 nan 0.000 0.666 51 T N 3.322 117.862 114.554 -0.022 0.000 2.752 51 T HA 0.340 4.690 4.350 0.000 0.000 0.295 51 T C -0.200 174.370 174.700 -0.216 0.000 0.923 51 T CA 0.108 62.114 62.100 -0.157 0.000 1.112 51 T CB 0.354 69.040 68.868 -0.302 0.000 0.884 51 T HN 0.283 nan 8.240 nan 0.000 0.525 52 L N 4.325 125.530 121.223 -0.031 0.000 2.369 52 L HA 0.265 4.605 4.340 0.000 0.000 0.279 52 L C 0.666 177.599 176.870 0.104 0.000 1.108 52 L CA -0.501 54.370 54.840 0.053 0.000 0.852 52 L CB 0.781 42.892 42.059 0.086 0.000 1.169 52 L HN 0.397 nan 8.230 nan 0.000 0.452 53 V N 4.582 124.612 119.914 0.194 0.000 2.715 53 V HA 0.118 4.238 4.120 0.000 0.000 0.299 53 V C 0.708 176.879 176.094 0.129 0.000 1.054 53 V CA -0.254 62.202 62.300 0.260 0.000 1.077 53 V CB 1.637 33.612 31.823 0.254 0.000 0.972 53 V HN 0.865 nan 8.190 nan 0.000 0.484 54 S N 4.713 120.475 115.700 0.104 0.000 2.563 54 S HA 0.429 4.899 4.470 0.000 0.000 0.284 54 S C 1.240 175.871 174.600 0.052 0.000 1.331 54 S CA 0.483 58.725 58.200 0.070 0.000 1.047 54 S CB 0.800 64.034 63.200 0.057 0.000 0.859 54 S HN 1.953 nan 8.310 nan 0.000 0.514 55 G N 1.618 110.449 108.800 0.050 0.000 2.258 55 G HA2 -0.242 3.718 3.960 0.000 0.000 0.233 55 G HA3 -0.242 3.718 3.960 0.000 0.000 0.233 55 G C 0.150 175.081 174.900 0.052 0.000 1.006 55 G CA -0.019 45.108 45.100 0.044 0.000 0.620 55 G HN 0.727 nan 8.290 nan 0.000 0.511 56 I N 4.193 124.795 120.570 0.054 0.000 2.496 56 I HA 0.427 4.597 4.170 0.000 0.000 0.285 56 I C -1.325 174.874 176.117 0.135 0.000 1.080 56 I CA -2.107 59.228 61.300 0.057 0.000 1.404 56 I CB 1.142 39.147 38.000 0.009 0.000 1.403 56 I HN 0.063 nan 8.210 nan 0.000 0.539 57 P HA 0.121 nan 4.420 nan 0.000 0.277 57 P C 0.048 177.498 177.300 0.249 0.000 1.240 57 P CA -0.427 62.798 63.100 0.209 0.000 0.798 57 P CB 0.977 32.810 31.700 0.222 0.000 0.979 58 S N 1.044 116.826 115.700 0.136 0.000 2.660 58 S HA -0.111 4.359 4.470 0.000 0.000 0.228 58 S C 1.479 176.102 174.600 0.038 0.000 0.966 58 S CA 0.040 58.298 58.200 0.097 0.000 0.940 58 S CB -0.824 62.407 63.200 0.052 0.000 0.773 58 S HN 0.624 nan 8.310 nan 0.000 0.535 59 R N 0.256 120.754 120.500 -0.004 0.000 2.280 59 R HA 0.121 4.461 4.340 0.000 0.000 0.207 59 R C -0.553 175.518 176.300 -0.381 0.000 1.043 59 R CA 0.379 56.352 56.100 -0.211 0.000 1.006 59 R CB -0.368 29.760 30.300 -0.286 0.000 0.885 59 R HN 0.395 nan 8.270 nan 0.000 0.467 60 F N 1.613 121.532 119.950 -0.052 0.000 2.421 60 F HA 0.383 4.910 4.527 0.000 0.000 0.337 60 F C 0.122 175.868 175.800 -0.090 0.000 1.105 60 F CA -0.566 57.370 58.000 -0.106 0.000 1.049 60 F CB 1.914 41.054 39.000 0.233 0.000 1.139 60 F HN 0.022 nan 8.300 nan 0.000 0.479 61 S N 0.623 116.269 115.700 -0.090 0.000 2.556 61 S HA 0.911 5.381 4.470 0.000 0.000 0.271 61 S C -0.632 173.951 174.600 -0.028 0.000 1.135 61 S CA -1.030 57.158 58.200 -0.020 0.000 0.858 61 S CB 1.722 64.878 63.200 -0.073 0.000 1.114 61 S HN 0.921 nan 8.310 nan 0.000 0.468 62 G N 0.149 108.997 108.800 0.080 0.000 2.533 62 G HA2 0.812 4.772 3.960 0.000 0.000 0.304 62 G HA3 0.812 4.772 3.960 0.000 0.000 0.304 62 G C -0.734 174.252 174.900 0.143 0.000 1.263 62 G CA -0.457 44.730 45.100 0.145 0.000 0.964 62 G HN 1.566 nan 8.290 nan 0.000 0.479 63 S N -1.251 114.569 115.700 0.199 0.000 2.661 63 S HA 0.942 5.412 4.470 0.000 0.000 0.268 63 S C -0.341 174.389 174.600 0.217 0.000 1.162 63 S CA -0.013 58.278 58.200 0.151 0.000 0.817 63 S CB 1.586 64.822 63.200 0.058 0.000 1.141 63 S HN 2.569 nan 8.310 nan 0.000 0.477 64 G N -0.030 108.816 108.800 0.077 0.000 2.337 64 G HA2 0.515 4.475 3.960 0.000 0.000 0.310 64 G HA3 0.515 4.475 3.960 0.000 0.000 0.310 64 G C -1.033 173.676 174.900 -0.319 0.000 1.534 64 G CA -0.070 44.935 45.100 -0.159 0.000 0.982 64 G HN 2.021 nan 8.290 nan 0.000 0.672 65 S N -0.356 115.051 115.700 -0.488 0.000 2.540 65 S HA 0.894 5.364 4.470 0.000 0.000 0.275 65 S C 1.069 175.460 174.600 -0.349 0.000 1.123 65 S CA 0.501 58.510 58.200 -0.318 0.000 0.907 65 S CB 1.648 64.749 63.200 -0.165 0.000 1.081 65 S HN 2.875 nan 8.310 nan 0.000 0.476 66 G N 3.421 112.098 108.800 -0.204 0.000 4.230 66 G HA2 -0.437 3.523 3.960 0.000 0.000 0.340 66 G HA3 -0.437 3.523 3.960 0.000 0.000 0.340 66 G C 0.680 175.515 174.900 -0.108 0.000 1.315 66 G CA 1.311 46.337 45.100 -0.123 0.000 1.033 66 G HN 1.496 nan 8.290 nan 0.000 0.741 67 R N 0.223 120.632 120.500 -0.152 0.000 2.531 67 R HA 0.509 4.849 4.340 0.000 0.000 0.316 67 R C -0.836 175.401 176.300 -0.106 0.000 0.955 67 R CA 0.325 56.396 56.100 -0.048 0.000 1.120 67 R CB 0.491 30.788 30.300 -0.004 0.000 1.361 67 R HN 0.343 nan 8.270 nan 0.000 0.534 68 D N 0.694 120.891 120.400 -0.339 0.000 2.502 68 D HA 0.349 4.989 4.640 0.000 0.000 0.249 68 D C -1.366 174.688 176.300 -0.409 0.000 1.092 68 D CA -0.225 53.654 54.000 -0.202 0.000 0.839 68 D CB 1.278 42.016 40.800 -0.104 0.000 1.264 68 D HN 0.016 nan 8.370 nan 0.000 0.511 69 Y N -0.054 120.331 120.300 0.142 0.000 2.512 69 Y HA 0.613 5.163 4.550 0.000 0.000 0.348 69 Y C 0.056 176.189 175.900 0.389 0.000 0.990 69 Y CA -0.782 57.460 58.100 0.237 0.000 1.033 69 Y CB 2.280 40.882 38.460 0.236 0.000 1.259 69 Y HN 0.112 nan 8.280 nan 0.000 0.461 70 S N 2.099 118.070 115.700 0.451 0.000 2.536 70 S HA 0.539 5.009 4.470 0.000 0.000 0.287 70 S C -1.830 172.755 174.600 -0.026 0.000 1.101 70 S CA -0.684 57.647 58.200 0.220 0.000 0.950 70 S CB 1.436 64.676 63.200 0.067 0.000 1.056 70 S HN 0.464 nan 8.310 nan 0.000 0.481 71 F N 2.390 121.942 119.950 -0.662 0.000 2.443 71 F HA 0.734 5.261 4.527 0.000 0.000 0.335 71 F C -0.037 175.494 175.800 -0.448 0.000 1.104 71 F CA -0.395 57.087 58.000 -0.863 0.000 1.013 71 F CB 1.485 39.564 39.000 -1.534 0.000 1.136 71 F HN 0.469 nan 8.300 nan 0.000 0.470 72 S N 6.450 121.572 115.700 -0.962 0.000 2.521 72 S HA 0.738 5.208 4.470 0.000 0.000 0.295 72 S C -1.042 172.993 174.600 -0.943 0.000 1.098 72 S CA -0.642 57.118 58.200 -0.734 0.000 0.999 72 S CB 0.731 63.695 63.200 -0.394 0.000 1.034 72 S HN 0.559 nan 8.310 nan 0.000 0.483 73 I N 4.299 124.435 120.570 -0.723 0.000 2.382 73 I HA 0.253 4.423 4.170 0.000 0.000 0.286 73 I C 1.272 177.142 176.117 -0.411 0.000 1.002 73 I CA -0.528 60.376 61.300 -0.661 0.000 1.135 73 I CB 2.066 39.712 38.000 -0.589 0.000 1.288 73 I HN 0.797 nan 8.210 nan 0.000 0.448 74 S N 4.054 119.547 115.700 -0.346 0.000 2.371 74 S HA -0.001 4.469 4.470 0.000 0.000 0.224 74 S C 0.544 175.032 174.600 -0.187 0.000 1.029 74 S CA 0.533 58.597 58.200 -0.227 0.000 0.978 74 S CB -0.398 62.695 63.200 -0.178 0.000 0.833 74 S HN 0.756 nan 8.310 nan 0.000 0.466 75 N N 0.889 119.471 118.700 -0.197 0.000 2.540 75 N HA 0.489 5.229 4.740 0.000 0.000 0.275 75 N C -1.880 173.541 175.510 -0.149 0.000 1.053 75 N CA -0.566 52.402 53.050 -0.137 0.000 0.876 75 N CB 2.388 40.815 38.487 -0.100 0.000 1.284 75 N HN -0.034 nan 8.380 nan 0.000 0.518 76 V N 2.079 121.919 119.914 -0.122 0.000 2.508 76 V HA 0.117 4.237 4.120 0.000 0.000 0.281 76 V C 0.433 176.499 176.094 -0.045 0.000 1.041 76 V CA 0.143 62.385 62.300 -0.096 0.000 1.016 76 V CB 0.706 32.489 31.823 -0.068 0.000 0.984 76 V HN 0.621 nan 8.190 nan 0.000 0.478 77 E N 2.258 122.448 120.200 -0.017 0.000 2.281 77 E HA 0.330 4.680 4.350 0.000 0.000 0.257 77 E C 1.203 177.831 176.600 0.046 0.000 0.971 77 E CA 0.084 56.493 56.400 0.015 0.000 0.839 77 E CB 1.731 31.447 29.700 0.028 0.000 1.238 77 E HN 0.667 nan 8.360 nan 0.000 0.412 78 S N 0.469 116.196 115.700 0.045 0.000 2.368 78 S HA -0.209 4.261 4.470 0.000 0.000 0.225 78 S C 1.321 175.965 174.600 0.074 0.000 1.030 78 S CA 1.670 59.901 58.200 0.051 0.000 0.999 78 S CB -0.384 62.840 63.200 0.039 0.000 0.844 78 S HN 0.612 nan 8.310 nan 0.000 0.459 79 E N 1.408 121.658 120.200 0.084 0.000 2.333 79 E HA -0.166 4.184 4.350 0.000 0.000 0.198 79 E C 0.417 177.103 176.600 0.142 0.000 1.007 79 E CA 1.146 57.605 56.400 0.099 0.000 0.845 79 E CB -0.541 29.217 29.700 0.096 0.000 0.766 79 E HN 0.525 nan 8.360 nan 0.000 0.507 80 D N 1.584 122.096 120.400 0.187 0.000 2.363 80 D HA 0.068 4.708 4.640 0.000 0.000 0.226 80 D C 0.589 177.062 176.300 0.288 0.000 1.020 80 D CA 0.163 54.344 54.000 0.302 0.000 0.892 80 D CB -0.316 40.686 40.800 0.338 0.000 0.900 80 D HN 0.330 nan 8.370 nan 0.000 0.531 81 I N -0.025 120.651 120.570 0.177 0.000 2.634 81 I HA 0.408 4.578 4.170 0.000 0.000 0.284 81 I C 0.760 176.947 176.117 0.117 0.000 1.124 81 I CA -0.234 61.158 61.300 0.154 0.000 1.417 81 I CB 0.664 38.720 38.000 0.093 0.000 1.396 81 I HN -0.032 nan 8.210 nan 0.000 0.571 82 A N 3.438 126.331 122.820 0.122 0.000 2.388 82 A HA 0.461 4.781 4.320 0.000 0.000 0.275 82 A C -0.790 176.824 177.584 0.049 0.000 1.011 82 A CA -0.236 51.825 52.037 0.041 0.000 0.532 82 A CB -0.830 18.153 19.000 -0.028 0.000 1.606 82 A HN 0.838 nan 8.150 nan 0.000 0.736 83 S N -0.700 114.986 115.700 -0.023 0.000 2.451 83 S HA 0.741 5.211 4.470 0.000 0.000 0.301 83 S C -1.298 173.217 174.600 -0.142 0.000 1.116 83 S CA -0.233 57.944 58.200 -0.038 0.000 1.093 83 S CB 0.210 63.355 63.200 -0.091 0.000 1.017 83 S HN 0.793 nan 8.310 nan 0.000 0.482 84 Y N 3.006 123.239 120.300 -0.112 0.000 2.419 84 Y HA 0.575 5.125 4.550 0.000 0.000 0.328 84 Y C -0.572 175.255 175.900 -0.120 0.000 1.162 84 Y CA -0.520 57.583 58.100 0.003 0.000 1.174 84 Y CB 1.089 39.577 38.460 0.046 0.000 1.228 84 Y HN 0.619 nan 8.280 nan 0.000 0.473 85 Y N 0.635 121.162 120.300 0.377 0.000 2.457 85 Y HA 0.484 5.034 4.550 0.000 0.000 0.343 85 Y C -0.137 175.951 175.900 0.314 0.000 0.994 85 Y CA -1.405 56.897 58.100 0.338 0.000 1.031 85 Y CB 1.424 40.071 38.460 0.311 0.000 1.246 85 Y HN 0.808 nan 8.280 nan 0.000 0.449 86 C N 3.313 122.724 119.300 0.186 0.000 2.325 86 C HA 0.904 5.364 4.460 0.000 0.000 0.370 86 C C -0.886 174.016 174.990 -0.147 0.000 1.217 86 C CA -0.867 57.893 59.018 -0.431 0.000 2.254 86 C CB 1.496 28.667 27.740 -0.949 0.000 2.282 86 C HN 0.864 nan 8.230 nan 0.000 0.564 87 L N 2.304 123.323 121.223 -0.340 0.000 2.565 87 L HA 0.442 4.782 4.340 0.000 0.000 0.261 87 L C -0.816 175.863 176.870 -0.317 0.000 0.932 87 L CA 0.042 54.668 54.840 -0.356 0.000 0.878 87 L CB 1.851 43.618 42.059 -0.487 0.000 1.333 87 L HN 1.178 nan 8.230 nan 0.000 0.409 88 Q N 3.394 123.050 119.800 -0.240 0.000 2.205 88 Q HA 0.390 4.730 4.340 0.000 0.000 0.249 88 Q C -1.503 174.493 176.000 -0.007 0.000 0.948 88 Q CA -0.621 55.099 55.803 -0.139 0.000 0.895 88 Q CB 2.235 30.916 28.738 -0.094 0.000 1.249 88 Q HN 0.593 nan 8.270 nan 0.000 0.458 89 Y N 1.277 121.532 120.300 -0.076 0.000 2.658 89 Y HA 0.198 4.748 4.550 0.000 0.000 0.273 89 Y C -0.487 175.435 175.900 0.037 0.000 0.992 89 Y CA -1.189 56.882 58.100 -0.049 0.000 1.105 89 Y CB 0.192 38.613 38.460 -0.064 0.000 1.188 89 Y HN 0.924 nan 8.280 nan 0.000 0.616 90 D N -0.047 120.409 120.400 0.093 0.000 2.216 90 D HA 0.102 4.742 4.640 0.000 0.000 0.208 90 D C -0.053 176.249 176.300 0.003 0.000 0.960 90 D CA 0.995 55.051 54.000 0.093 0.000 0.861 90 D CB 0.691 41.541 40.800 0.083 0.000 0.985 90 D HN 0.134 nan 8.370 nan 0.000 0.493 91 S N -1.007 114.711 115.700 0.029 0.000 2.543 91 S HA 0.495 4.965 4.470 0.000 0.000 0.271 91 S C -1.022 173.616 174.600 0.063 0.000 1.148 91 S CA -0.697 57.518 58.200 0.024 0.000 0.914 91 S CB 1.387 64.600 63.200 0.022 0.000 1.096 91 S HN 0.018 nan 8.310 nan 0.000 0.471 92 S N 4.457 120.200 115.700 0.071 0.000 2.562 92 S HA 0.456 4.926 4.470 0.000 0.000 0.281 92 S C -2.021 172.603 174.600 0.040 0.000 1.333 92 S CA -0.512 57.733 58.200 0.074 0.000 1.052 92 S CB 0.251 63.494 63.200 0.072 0.000 0.884 92 S HN 0.702 nan 8.310 nan 0.000 0.506 93 P HA 0.368 nan 4.420 nan 0.000 0.287 93 P C -0.986 176.321 177.300 0.012 0.000 1.290 93 P CA -1.004 62.111 63.100 0.026 0.000 0.889 93 P CB 0.920 32.630 31.700 0.016 0.000 1.190 94 R N 0.498 120.986 120.500 -0.020 0.000 2.449 94 R HA 0.294 4.634 4.340 0.000 0.000 0.296 94 R C -0.634 175.594 176.300 -0.121 0.000 1.047 94 R CA 0.571 56.614 56.100 -0.094 0.000 1.018 94 R CB -0.135 30.052 30.300 -0.189 0.000 0.962 94 R HN 0.448 nan 8.270 nan 0.000 0.428 95 T N 4.738 119.206 114.554 -0.144 0.000 2.876 95 T HA 0.413 4.763 4.350 0.000 0.000 0.289 95 T C -1.014 173.606 174.700 -0.133 0.000 1.014 95 T CA -0.388 61.673 62.100 -0.066 0.000 0.986 95 T CB 0.815 69.685 68.868 0.003 0.000 1.021 95 T HN 0.322 nan 8.240 nan 0.000 0.458 96 F N 0.932 120.878 119.950 -0.007 0.000 2.440 96 F HA 0.661 5.188 4.527 0.000 0.000 0.328 96 F C 1.179 177.018 175.800 0.065 0.000 1.070 96 F CA -0.396 57.615 58.000 0.018 0.000 1.011 96 F CB 1.256 40.248 39.000 -0.013 0.000 1.226 96 F HN 0.686 nan 8.300 nan 0.000 0.491 97 G N 0.045 109.034 108.800 0.315 0.000 2.504 97 G HA2 0.398 4.358 3.960 0.000 0.000 0.288 97 G HA3 0.398 4.358 3.960 0.000 0.000 0.288 97 G C 0.895 175.967 174.900 0.287 0.000 1.182 97 G CA -0.297 44.938 45.100 0.225 0.000 0.894 97 G HN 0.918 nan 8.290 nan 0.000 0.521 98 G N -1.073 107.837 108.800 0.183 0.000 2.509 98 G HA2 0.444 4.404 3.960 0.000 0.000 0.218 98 G HA3 0.444 4.404 3.960 0.000 0.000 0.218 98 G C 0.983 175.937 174.900 0.090 0.000 1.124 98 G CA 1.000 46.195 45.100 0.158 0.000 0.776 98 G HN 1.978 nan 8.290 nan 0.000 0.547 99 G N -2.206 106.582 108.800 -0.019 0.000 2.674 99 G HA2 0.227 4.187 3.960 0.000 0.000 0.686 99 G HA3 0.227 4.187 3.960 0.000 0.000 0.686 99 G C -0.670 174.164 174.900 -0.110 0.000 1.195 99 G CA -0.377 44.525 45.100 -0.330 0.000 0.776 99 G HN 0.616 nan 8.290 nan 0.000 0.654 100 T N 1.899 116.406 114.554 -0.078 0.000 2.906 100 T HA 0.473 4.823 4.350 0.000 0.000 0.302 100 T C 0.161 174.900 174.700 0.064 0.000 1.002 100 T CA -0.618 61.499 62.100 0.029 0.000 0.988 100 T CB 1.452 70.370 68.868 0.083 0.000 0.972 100 T HN 0.735 nan 8.240 nan 0.000 0.447 101 K N 3.827 124.255 120.400 0.046 0.000 2.312 101 K HA 0.385 4.705 4.320 0.000 0.000 0.287 101 K C -0.554 176.105 176.600 0.099 0.000 1.062 101 K CA -0.756 55.577 56.287 0.076 0.000 0.934 101 K CB 0.417 32.943 32.500 0.044 0.000 1.027 101 K HN 0.310 nan 8.250 nan 0.000 0.478 102 L N 5.420 126.741 121.223 0.164 0.000 2.264 102 L HA 0.291 4.631 4.340 0.000 0.000 0.289 102 L C -0.841 176.095 176.870 0.109 0.000 1.044 102 L CA 0.003 54.924 54.840 0.136 0.000 0.807 102 L CB 0.840 43.030 42.059 0.219 0.000 1.192 102 L HN 0.764 nan 8.230 nan 0.000 0.425 103 E N 4.610 124.850 120.200 0.067 0.000 2.212 103 E HA 0.435 4.785 4.350 0.000 0.000 0.268 103 E C -1.211 175.414 176.600 0.042 0.000 0.902 103 E CA -0.937 55.495 56.400 0.054 0.000 0.779 103 E CB 1.848 31.572 29.700 0.039 0.000 1.172 103 E HN 0.633 nan 8.360 nan 0.000 0.409 104 L N 2.968 124.216 121.223 0.041 0.000 2.361 104 L HA 0.213 4.553 4.340 0.000 0.000 0.278 104 L C 0.209 177.091 176.870 0.020 0.000 1.113 104 L CA -0.270 54.588 54.840 0.030 0.000 0.849 104 L CB 0.566 42.646 42.059 0.034 0.000 1.155 104 L HN 0.585 nan 8.230 nan 0.000 0.452 105 K N 5.261 125.668 120.400 0.012 0.000 2.339 105 K HA 0.286 4.606 4.320 0.000 0.000 0.286 105 K C -0.343 176.261 176.600 0.007 0.000 1.050 105 K CA -0.225 56.067 56.287 0.008 0.000 0.956 105 K CB 0.631 33.132 32.500 0.002 0.000 0.990 105 K HN 0.509 nan 8.250 nan 0.000 0.475 106 R N 2.555 123.059 120.500 0.007 0.000 2.922 106 R HA 0.596 4.936 4.340 0.000 0.000 0.256 106 R C -0.948 175.355 176.300 0.005 0.000 1.138 106 R CA -0.700 55.404 56.100 0.007 0.000 0.995 106 R CB 1.350 31.656 30.300 0.010 0.000 1.226 106 R HN 0.683 nan 8.270 nan 0.000 0.481 107 A N 0.000 122.823 122.820 0.004 0.000 2.254 107 A HA 0.000 4.320 4.320 0.000 0.000 0.244 107 A CA 0.000 52.039 52.037 0.003 0.000 0.836 107 A CB 0.000 19.001 19.000 0.002 0.000 0.831 107 A HN 0.000 nan 8.150 nan 0.000 0.486