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 2c9p_1_C DATA FIRST_RESID 1 DATA SEQUENCE HPKLVSSTPA EGSEGAAPAK IELHFSENLV TQFSGAKLVM TAMPGMEHSP DATA SEQUENCE MAVKAAVSGG GDPKTMVITP ASPLTAGTYK VDWRAVSSDT HPITGSVTFK DATA SEQUENCE VK 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.382 175.328 0.091 0.000 0.993 1 H CA 0.000 56.094 56.048 0.077 0.000 1.023 1 H CB 0.000 29.820 29.762 0.097 0.000 1.292 2 P HA 0.276 nan 4.420 nan 0.000 0.278 2 P C -1.163 176.296 177.300 0.265 0.000 1.238 2 P CA -0.654 62.557 63.100 0.185 0.000 0.794 2 P CB 1.552 33.307 31.700 0.091 0.000 0.955 3 K N 1.129 121.690 120.400 0.269 0.000 2.482 3 K HA 0.540 4.860 4.320 -0.000 0.000 0.257 3 K C -0.921 175.783 176.600 0.173 0.000 0.969 3 K CA -1.353 55.100 56.287 0.276 0.000 0.842 3 K CB 1.180 33.797 32.500 0.194 0.000 1.359 3 K HN 0.168 nan 8.250 nan 0.000 0.441 4 L N 2.477 123.682 121.223 -0.031 0.000 2.418 4 L HA 0.048 4.388 4.340 -0.000 0.000 0.274 4 L C 0.324 177.058 176.870 -0.225 0.000 1.135 4 L CA 0.378 54.930 54.840 -0.480 0.000 0.870 4 L CB 1.166 42.919 42.059 -0.511 0.000 1.154 4 L HN 0.724 nan 8.230 nan 0.000 0.462 5 V N 2.822 122.583 119.914 -0.256 0.000 2.795 5 V HA 0.244 4.364 4.120 -0.000 0.000 0.243 5 V C 0.660 176.690 176.094 -0.108 0.000 1.069 5 V CA 1.117 63.346 62.300 -0.117 0.000 1.089 5 V CB 0.099 31.877 31.823 -0.075 0.000 0.756 5 V HN 0.941 nan 8.190 nan 0.000 0.471 6 S N -0.668 114.951 115.700 -0.136 0.000 2.611 6 S HA 0.712 5.182 4.470 -0.000 0.000 0.268 6 S C -0.751 173.814 174.600 -0.057 0.000 1.156 6 S CA -0.045 58.120 58.200 -0.060 0.000 0.817 6 S CB 2.264 65.451 63.200 -0.022 0.000 1.122 6 S HN 0.619 nan 8.310 nan 0.000 0.466 7 S N -0.320 115.364 115.700 -0.027 0.000 2.570 7 S HA 0.843 5.313 4.470 -0.000 0.000 0.270 7 S C -1.094 173.477 174.600 -0.048 0.000 1.149 7 S CA -0.412 57.739 58.200 -0.081 0.000 0.837 7 S CB 1.437 64.554 63.200 -0.139 0.000 1.124 7 S HN 1.745 nan 8.310 nan 0.000 0.465 8 T N -0.048 114.451 114.554 -0.091 0.000 2.864 8 T HA 0.689 5.039 4.350 -0.000 0.000 0.299 8 T C -3.168 171.382 174.700 -0.250 0.000 1.011 8 T CA -1.823 60.204 62.100 -0.122 0.000 0.975 8 T CB 0.947 69.782 68.868 -0.054 0.000 0.962 8 T HN 0.421 nan 8.240 nan 0.000 0.448 9 P HA 0.422 nan 4.420 nan 0.000 0.271 9 P C -0.286 176.917 177.300 -0.162 0.000 1.233 9 P CA -0.426 62.469 63.100 -0.341 0.000 0.789 9 P CB 0.340 31.652 31.700 -0.647 0.000 0.951 10 A N 0.841 123.623 122.820 -0.063 0.000 2.286 10 A HA 0.319 4.639 4.320 -0.000 0.000 0.286 10 A C 0.178 177.803 177.584 0.069 0.000 1.097 10 A CA -0.330 51.707 52.037 -0.000 0.000 0.821 10 A CB -0.215 18.785 19.000 -0.000 0.000 1.076 10 A HN 0.493 nan 8.150 nan 0.000 0.490 11 E N 0.443 120.690 120.200 0.078 0.000 2.585 11 E HA 0.316 4.666 4.350 -0.000 0.000 0.252 11 E C 1.201 177.860 176.600 0.099 0.000 0.981 11 E CA 1.723 58.189 56.400 0.110 0.000 0.943 11 E CB -0.371 29.382 29.700 0.088 0.000 0.923 11 E HN 1.689 nan 8.360 nan 0.000 0.486 12 G N 3.289 112.163 108.800 0.122 0.000 2.148 12 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.254 12 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.254 12 G C 0.270 175.230 174.900 0.101 0.000 0.981 12 G CA 0.532 45.690 45.100 0.097 0.000 0.670 12 G HN 1.031 nan 8.290 nan 0.000 0.528 13 S N -0.838 114.938 115.700 0.127 0.000 2.614 13 S HA 0.645 5.115 4.470 -0.000 0.000 0.265 13 S C -0.086 174.597 174.600 0.139 0.000 1.303 13 S CA 0.319 58.581 58.200 0.104 0.000 1.000 13 S CB 2.271 65.512 63.200 0.068 0.000 0.935 13 S HN 0.763 nan 8.310 nan 0.000 0.551 14 E N 0.145 120.406 120.200 0.101 0.000 2.317 14 E HA 0.557 4.907 4.350 -0.000 0.000 0.270 14 E C -0.337 176.310 176.600 0.079 0.000 0.899 14 E CA -0.491 55.974 56.400 0.110 0.000 0.814 14 E CB 0.807 30.558 29.700 0.086 0.000 1.296 14 E HN 0.997 nan 8.360 nan 0.000 0.404 15 G N 2.040 110.892 108.800 0.088 0.000 2.588 15 G HA2 0.603 4.563 3.960 -0.000 0.000 0.281 15 G HA3 0.603 4.563 3.960 -0.000 0.000 0.281 15 G C -1.007 173.927 174.900 0.058 0.000 1.223 15 G CA -0.170 44.962 45.100 0.053 0.000 0.871 15 G HN 0.615 nan 8.290 nan 0.000 0.492 16 A N -0.541 122.296 122.820 0.029 0.000 2.366 16 A HA 0.708 5.028 4.320 -0.000 0.000 0.249 16 A C 0.980 178.573 177.584 0.015 0.000 1.084 16 A CA 0.726 52.778 52.037 0.025 0.000 0.794 16 A CB -0.050 18.954 19.000 0.008 0.000 1.034 16 A HN 2.239 nan 8.150 nan 0.000 0.491 17 A N 2.291 125.123 122.820 0.021 0.000 2.520 17 A HA 0.516 4.836 4.320 -0.000 0.000 0.245 17 A C -1.836 175.717 177.584 -0.052 0.000 1.072 17 A CA -0.819 51.217 52.037 -0.001 0.000 0.761 17 A CB -0.661 18.345 19.000 0.010 0.000 1.004 17 A HN 0.675 nan 8.150 nan 0.000 0.499 18 P HA 0.380 nan 4.420 nan 0.000 0.284 18 P C 0.571 177.815 177.300 -0.093 0.000 1.253 18 P CA 0.028 63.050 63.100 -0.131 0.000 0.800 18 P CB 1.632 33.190 31.700 -0.237 0.000 0.961 19 A N 4.126 126.905 122.820 -0.068 0.000 1.933 19 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 19 A C 0.915 178.469 177.584 -0.050 0.000 1.175 19 A CA 1.358 53.366 52.037 -0.047 0.000 0.628 19 A CB -0.526 18.453 19.000 -0.034 0.000 0.814 19 A HN 0.726 nan 8.150 nan 0.000 0.444 20 K N -1.401 118.960 120.400 -0.066 0.000 2.508 20 K HA 0.725 5.045 4.320 -0.000 0.000 0.260 20 K C -1.554 174.987 176.600 -0.098 0.000 0.949 20 K CA -0.765 55.484 56.287 -0.063 0.000 0.834 20 K CB 1.571 34.045 32.500 -0.043 0.000 1.365 20 K HN 0.046 nan 8.250 nan 0.000 0.437 21 I N 1.669 122.184 120.570 -0.092 0.000 2.377 21 I HA 0.258 4.428 4.170 -0.000 0.000 0.293 21 I C -0.488 175.558 176.117 -0.119 0.000 0.987 21 I CA -0.636 60.587 61.300 -0.128 0.000 1.185 21 I CB 1.757 39.708 38.000 -0.083 0.000 1.341 21 I HN 0.560 nan 8.210 nan 0.000 0.455 22 E N 7.056 127.149 120.200 -0.179 0.000 2.210 22 E HA 0.575 4.925 4.350 -0.000 0.000 0.266 22 E C -1.307 175.005 176.600 -0.480 0.000 0.883 22 E CA -0.742 55.480 56.400 -0.297 0.000 0.761 22 E CB 2.743 32.273 29.700 -0.283 0.000 1.156 22 E HN 0.424 nan 8.360 nan 0.000 0.412 23 L N 3.566 124.481 121.223 -0.513 0.000 2.322 23 L HA 0.442 4.782 4.340 -0.000 0.000 0.281 23 L C -0.312 176.076 176.870 -0.803 0.000 1.014 23 L CA -0.878 53.580 54.840 -0.636 0.000 0.815 23 L CB 1.067 42.838 42.059 -0.479 0.000 1.247 23 L HN 0.427 nan 8.230 nan 0.000 0.421 24 H N 3.513 122.271 119.070 -0.521 0.000 2.481 24 H HA 0.468 5.024 4.556 -0.000 0.000 0.333 24 H C -0.982 173.999 175.328 -0.577 0.000 1.066 24 H CA -0.404 55.428 56.048 -0.359 0.000 1.209 24 H CB 1.732 31.368 29.762 -0.210 0.000 1.445 24 H HN 0.310 nan 8.280 nan 0.000 0.488 25 F N 0.321 120.241 119.950 -0.050 0.000 2.541 25 F HA 0.109 4.636 4.527 -0.000 0.000 0.331 25 F C 1.713 177.494 175.800 -0.032 0.000 1.057 25 F CA -0.741 57.203 58.000 -0.093 0.000 0.975 25 F CB 1.578 40.497 39.000 -0.135 0.000 1.246 25 F HN 0.476 nan 8.300 nan 0.000 0.484 26 S N -1.379 114.429 115.700 0.179 0.000 2.561 26 S HA 0.078 4.547 4.470 -0.000 0.000 0.225 26 S C 0.196 174.852 174.600 0.095 0.000 0.977 26 S CA 0.299 58.561 58.200 0.104 0.000 0.926 26 S CB -0.235 63.021 63.200 0.093 0.000 0.769 26 S HN 0.718 nan 8.310 nan 0.000 0.533 27 E N 0.340 120.609 120.200 0.115 0.000 2.408 27 E HA 0.364 4.714 4.350 -0.000 0.000 0.275 27 E C -1.544 175.090 176.600 0.056 0.000 0.935 27 E CA -0.983 55.458 56.400 0.068 0.000 0.775 27 E CB 0.967 30.699 29.700 0.052 0.000 1.277 27 E HN 0.076 nan 8.360 nan 0.000 0.455 28 N N 1.995 120.713 118.700 0.031 0.000 2.454 28 N HA 0.119 4.859 4.740 -0.000 0.000 0.260 28 N C -0.678 174.828 175.510 -0.007 0.000 1.218 28 N CA 0.452 53.512 53.050 0.017 0.000 0.904 28 N CB 0.239 38.731 38.487 0.009 0.000 1.065 28 N HN 0.329 nan 8.380 nan 0.000 0.462 29 L N 1.548 122.757 121.223 -0.024 0.000 2.334 29 L HA 0.346 4.686 4.340 -0.000 0.000 0.277 29 L C 0.079 176.929 176.870 -0.034 0.000 1.075 29 L CA -1.109 53.696 54.840 -0.059 0.000 0.804 29 L CB 1.137 43.125 42.059 -0.118 0.000 1.174 29 L HN 0.122 nan 8.230 nan 0.000 0.438 30 V N 2.598 122.503 119.914 -0.015 0.000 2.405 30 V HA -0.010 4.110 4.120 -0.000 0.000 0.264 30 V C 1.255 177.307 176.094 -0.070 0.000 1.048 30 V CA 0.128 62.404 62.300 -0.039 0.000 0.966 30 V CB 0.727 32.560 31.823 0.017 0.000 1.015 30 V HN 0.918 nan 8.190 nan 0.000 0.477 31 T N 2.758 117.255 114.554 -0.095 0.000 2.720 31 T HA -0.256 4.094 4.350 -0.000 0.000 0.268 31 T C 1.826 176.460 174.700 -0.109 0.000 1.037 31 T CA 1.919 63.971 62.100 -0.080 0.000 1.144 31 T CB -0.101 68.725 68.868 -0.071 0.000 0.864 31 T HN 0.726 nan 8.240 nan 0.000 0.444 32 Q N -0.488 119.167 119.800 -0.241 0.000 2.170 32 Q HA -0.045 4.295 4.340 -0.000 0.000 0.203 32 Q C 1.391 177.267 176.000 -0.207 0.000 0.976 32 Q CA 1.380 56.986 55.803 -0.328 0.000 0.858 32 Q CB -0.101 28.263 28.738 -0.624 0.000 0.907 32 Q HN 0.641 nan 8.270 nan 0.000 0.433 33 F N -1.009 118.940 119.950 -0.003 0.000 2.704 33 F HA 0.221 4.748 4.527 0.000 0.000 0.304 33 F C 0.716 176.518 175.800 0.003 0.000 1.094 33 F CA -0.935 57.066 58.000 0.001 0.000 1.275 33 F CB 0.911 39.911 39.000 -0.001 0.000 1.073 33 F HN -0.183 nan 8.300 nan 0.000 0.586 34 S N -0.125 115.658 115.700 0.137 0.000 2.654 34 S HA 0.796 5.266 4.470 -0.000 0.000 0.283 34 S C 0.278 174.924 174.600 0.076 0.000 1.180 34 S CA -0.357 57.891 58.200 0.080 0.000 1.021 34 S CB 1.703 64.905 63.200 0.003 0.000 1.018 34 S HN 0.338 nan 8.310 nan 0.000 0.532 35 G N -0.381 108.476 108.800 0.094 0.000 2.430 35 G HA2 0.694 4.654 3.960 -0.000 0.000 0.300 35 G HA3 0.694 4.654 3.960 -0.000 0.000 0.300 35 G C -1.938 173.051 174.900 0.149 0.000 1.330 35 G CA -0.009 45.152 45.100 0.102 0.000 0.813 35 G HN 1.062 nan 8.290 nan 0.000 0.487 36 A N -0.507 122.395 122.820 0.136 0.000 2.601 36 A HA 0.886 5.206 4.320 -0.000 0.000 0.291 36 A C -1.143 176.512 177.584 0.119 0.000 1.075 36 A CA -0.222 51.916 52.037 0.167 0.000 0.671 36 A CB 1.801 20.934 19.000 0.222 0.000 1.277 36 A HN 1.483 nan 8.150 nan 0.000 0.417 37 K N 0.550 121.018 120.400 0.114 0.000 2.427 37 K HA 0.763 5.083 4.320 -0.000 0.000 0.252 37 K C -1.679 174.985 176.600 0.106 0.000 0.931 37 K CA -0.722 55.620 56.287 0.091 0.000 0.793 37 K CB 2.106 34.643 32.500 0.063 0.000 1.211 37 K HN 0.584 nan 8.250 nan 0.000 0.426 38 L N 2.755 124.042 121.223 0.108 0.000 2.289 38 L HA 0.484 4.824 4.340 -0.000 0.000 0.285 38 L C -1.390 175.554 176.870 0.124 0.000 1.049 38 L CA -0.369 54.551 54.840 0.133 0.000 0.804 38 L CB 1.741 43.883 42.059 0.138 0.000 1.195 38 L HN 0.596 nan 8.230 nan 0.000 0.428 39 V N 6.186 126.176 119.914 0.128 0.000 2.577 39 V HA 0.390 4.510 4.120 -0.000 0.000 0.303 39 V C -0.074 176.039 176.094 0.031 0.000 1.042 39 V CA -0.601 61.741 62.300 0.069 0.000 0.872 39 V CB 1.687 33.520 31.823 0.016 0.000 0.998 39 V HN 0.907 nan 8.190 nan 0.000 0.423 40 M N 4.222 123.789 119.600 -0.055 0.000 2.146 40 M HA 0.255 4.735 4.480 -0.000 0.000 0.352 40 M C 1.052 177.210 176.300 -0.236 0.000 1.343 40 M CA 0.097 55.175 55.300 -0.369 0.000 1.115 40 M CB 1.398 33.762 32.600 -0.393 0.000 1.657 40 M HN 0.907 nan 8.290 nan 0.000 0.471 41 T N 1.596 115.991 114.554 -0.265 0.000 3.023 41 T HA 0.561 4.911 4.350 -0.000 0.000 0.249 41 T C 0.444 175.088 174.700 -0.093 0.000 1.050 41 T CA 0.253 62.264 62.100 -0.149 0.000 1.088 41 T CB 0.180 68.960 68.868 -0.147 0.000 0.946 41 T HN 0.722 nan 8.240 nan 0.000 0.480 42 A N 1.424 124.155 122.820 -0.148 0.000 2.606 42 A HA 0.824 5.144 4.320 -0.000 0.000 0.293 42 A C -1.062 176.445 177.584 -0.128 0.000 1.082 42 A CA -1.261 50.746 52.037 -0.049 0.000 0.685 42 A CB 1.510 20.569 19.000 0.097 0.000 1.284 42 A HN 0.595 nan 8.150 nan 0.000 0.408 43 M N -0.485 119.071 119.600 -0.073 0.000 2.569 43 M HA 0.674 5.154 4.480 -0.000 0.000 0.279 43 M C -3.063 173.215 176.300 -0.037 0.000 1.253 43 M CA -1.945 53.316 55.300 -0.064 0.000 0.867 43 M CB 1.547 34.110 32.600 -0.062 0.000 1.727 43 M HN 0.255 nan 8.290 nan 0.000 0.467 44 P HA 0.241 nan 4.420 nan 0.000 0.264 44 P C 0.828 178.114 177.300 -0.024 0.000 1.193 44 P CA 1.385 64.477 63.100 -0.014 0.000 0.763 44 P CB 0.500 32.200 31.700 0.001 0.000 0.810 45 G N 1.679 110.460 108.800 -0.032 0.000 2.162 45 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.260 45 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.260 45 G C -0.007 174.863 174.900 -0.050 0.000 0.976 45 G CA -0.042 45.036 45.100 -0.036 0.000 0.655 45 G HN 0.483 nan 8.290 nan 0.000 0.533 46 M N 0.295 119.854 119.600 -0.067 0.000 2.572 46 M HA 0.415 4.895 4.480 -0.000 0.000 0.299 46 M C 0.198 176.417 176.300 -0.134 0.000 1.205 46 M CA -0.887 54.365 55.300 -0.079 0.000 0.876 46 M CB 2.065 34.631 32.600 -0.057 0.000 1.728 46 M HN 0.384 nan 8.290 nan 0.000 0.458 47 E N 0.862 120.977 120.200 -0.141 0.000 2.390 47 E HA 0.165 4.515 4.350 -0.000 0.000 0.261 47 E C -1.047 175.448 176.600 -0.175 0.000 1.076 47 E CA -0.297 55.968 56.400 -0.224 0.000 0.905 47 E CB 0.385 29.998 29.700 -0.146 0.000 0.984 47 E HN 0.591 nan 8.360 nan 0.000 0.427 48 H N 0.935 119.979 119.070 -0.044 0.000 3.001 48 H HA 0.147 4.703 4.556 -0.000 0.000 0.334 48 H C -0.531 174.766 175.328 -0.051 0.000 1.034 48 H CA 0.396 56.411 56.048 -0.055 0.000 1.420 48 H CB 0.640 30.371 29.762 -0.051 0.000 1.405 48 H HN 0.362 nan 8.280 nan 0.000 0.593 49 S N 3.305 119.040 115.700 0.058 0.000 2.461 49 S HA 0.200 4.669 4.470 -0.000 0.000 0.245 49 S C -2.844 171.747 174.600 -0.015 0.000 1.039 49 S CA -1.242 56.964 58.200 0.011 0.000 1.077 49 S CB 0.407 63.602 63.200 -0.007 0.000 1.171 49 S HN 0.361 nan 8.310 nan 0.000 0.433 50 P HA 0.246 nan 4.420 nan 0.000 0.263 50 P C -0.710 176.576 177.300 -0.023 0.000 1.195 50 P CA 0.250 63.331 63.100 -0.031 0.000 0.762 50 P CB 0.118 31.802 31.700 -0.026 0.000 0.799 51 M N 1.170 120.755 119.600 -0.026 0.000 2.271 51 M HA 0.721 5.201 4.480 -0.000 0.000 0.285 51 M C -0.558 175.749 176.300 0.012 0.000 1.059 51 M CA -1.258 54.038 55.300 -0.007 0.000 0.940 51 M CB 2.305 34.899 32.600 -0.009 0.000 1.636 51 M HN 0.143 nan 8.290 nan 0.000 0.460 52 A N 2.743 125.576 122.820 0.022 0.000 2.561 52 A HA 0.477 4.797 4.320 -0.000 0.000 0.234 52 A C -0.067 177.552 177.584 0.058 0.000 1.055 52 A CA -0.144 51.917 52.037 0.040 0.000 0.756 52 A CB 0.052 19.072 19.000 0.033 0.000 0.986 52 A HN 0.748 nan 8.150 nan 0.000 0.505 53 V N 3.723 123.687 119.914 0.083 0.000 2.417 53 V HA 0.252 4.372 4.120 -0.000 0.000 0.291 53 V C 0.553 176.693 176.094 0.076 0.000 1.024 53 V CA -0.831 61.530 62.300 0.102 0.000 0.861 53 V CB 1.433 33.354 31.823 0.163 0.000 0.985 53 V HN 0.938 nan 8.190 nan 0.000 0.436 54 K N 3.366 123.803 120.400 0.063 0.000 2.419 54 K HA 0.513 4.833 4.320 -0.000 0.000 0.282 54 K C -0.184 176.444 176.600 0.047 0.000 1.056 54 K CA 0.292 56.608 56.287 0.048 0.000 1.035 54 K CB 0.268 32.791 32.500 0.040 0.000 0.921 54 K HN 0.966 nan 8.250 nan 0.000 0.472 55 A N 2.870 125.716 122.820 0.044 0.000 2.605 55 A HA 0.652 4.972 4.320 -0.000 0.000 0.294 55 A C -1.671 175.935 177.584 0.037 0.000 1.062 55 A CA -0.710 51.351 52.037 0.041 0.000 0.682 55 A CB 1.447 20.478 19.000 0.051 0.000 1.278 55 A HN 0.706 nan 8.150 nan 0.000 0.410 56 A N 0.506 123.344 122.820 0.030 0.000 2.305 56 A HA 0.692 5.012 4.320 -0.000 0.000 0.322 56 A C -0.638 176.964 177.584 0.030 0.000 1.187 56 A CA -0.427 51.627 52.037 0.027 0.000 0.825 56 A CB 0.712 19.723 19.000 0.018 0.000 1.164 56 A HN 1.460 nan 8.150 nan 0.000 0.498 57 V N 2.660 122.594 119.914 0.034 0.000 2.448 57 V HA 0.667 4.787 4.120 -0.000 0.000 0.295 57 V C 0.007 176.118 176.094 0.028 0.000 1.025 57 V CA -0.139 62.185 62.300 0.039 0.000 0.859 57 V CB 1.362 33.219 31.823 0.057 0.000 0.988 57 V HN 1.132 nan 8.190 nan 0.000 0.431 58 S N 2.652 118.365 115.700 0.022 0.000 2.564 58 S HA 0.770 5.240 4.470 -0.000 0.000 0.274 58 S C -0.112 174.495 174.600 0.011 0.000 1.124 58 S CA -0.498 57.709 58.200 0.012 0.000 0.869 58 S CB 1.854 65.058 63.200 0.006 0.000 1.105 58 S HN 1.086 nan 8.310 nan 0.000 0.472 59 G N 0.764 109.567 108.800 0.005 0.000 2.358 59 G HA2 0.497 4.457 3.960 -0.000 0.000 0.273 59 G HA3 0.497 4.457 3.960 -0.000 0.000 0.273 59 G C 0.556 175.459 174.900 0.005 0.000 1.215 59 G CA -0.171 44.932 45.100 0.005 0.000 0.910 59 G HN 1.003 nan 8.290 nan 0.000 0.467 60 G N 1.228 110.035 108.800 0.011 0.000 2.570 60 G HA2 0.388 4.348 3.960 -0.000 0.000 0.276 60 G HA3 0.388 4.348 3.960 -0.000 0.000 0.276 60 G C 1.431 176.338 174.900 0.012 0.000 1.346 60 G CA 0.199 45.305 45.100 0.011 0.000 1.034 60 G HN 0.852 nan 8.290 nan 0.000 0.512 61 G N -1.151 107.657 108.800 0.013 0.000 2.469 61 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.219 61 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.219 61 G C 0.698 175.607 174.900 0.015 0.000 1.150 61 G CA 1.001 46.107 45.100 0.010 0.000 0.763 61 G HN 0.571 nan 8.290 nan 0.000 0.561 62 D N 0.369 120.785 120.400 0.027 0.000 2.277 62 D HA 0.207 4.847 4.640 -0.000 0.000 0.249 62 D C -1.448 174.875 176.300 0.039 0.000 1.134 62 D CA -1.849 52.172 54.000 0.035 0.000 0.863 62 D CB 2.068 42.900 40.800 0.054 0.000 1.143 62 D HN -0.027 nan 8.370 nan 0.000 0.458 63 P HA -0.072 nan 4.420 nan 0.000 0.222 63 P C 0.481 177.808 177.300 0.046 0.000 1.147 63 P CA 1.091 64.206 63.100 0.025 0.000 0.790 63 P CB 0.276 31.985 31.700 0.014 0.000 0.780 64 K N -1.596 118.848 120.400 0.075 0.000 2.444 64 K HA 0.132 4.452 4.320 -0.000 0.000 0.193 64 K C 0.177 176.893 176.600 0.194 0.000 1.024 64 K CA 0.421 56.785 56.287 0.128 0.000 1.077 64 K CB 0.047 32.617 32.500 0.116 0.000 0.833 64 K HN 0.060 nan 8.250 nan 0.000 0.517 65 T N 1.393 116.027 114.554 0.135 0.000 2.807 65 T HA 0.371 4.721 4.350 -0.000 0.000 0.279 65 T C -0.872 173.862 174.700 0.058 0.000 0.993 65 T CA -0.593 61.560 62.100 0.090 0.000 0.970 65 T CB 1.584 70.509 68.868 0.095 0.000 0.950 65 T HN 0.054 nan 8.240 nan 0.000 0.441 66 M N 3.969 123.596 119.600 0.045 0.000 2.294 66 M HA 0.649 5.129 4.480 -0.000 0.000 0.335 66 M C -1.717 174.569 176.300 -0.023 0.000 1.079 66 M CA -0.716 54.613 55.300 0.048 0.000 0.982 66 M CB 1.015 33.704 32.600 0.148 0.000 1.651 66 M HN 0.323 nan 8.290 nan 0.000 0.437 67 V N 6.138 126.048 119.914 -0.008 0.000 2.444 67 V HA 0.467 4.587 4.120 -0.000 0.000 0.294 67 V C -0.725 175.372 176.094 0.004 0.000 1.022 67 V CA -0.645 61.641 62.300 -0.023 0.000 0.850 67 V CB 1.595 33.406 31.823 -0.020 0.000 0.992 67 V HN 0.749 nan 8.190 nan 0.000 0.426 68 I N 3.774 124.346 120.570 0.004 0.000 2.339 68 I HA 0.469 4.639 4.170 -0.000 0.000 0.290 68 I C 0.346 176.468 176.117 0.008 0.000 0.994 68 I CA 0.201 61.517 61.300 0.026 0.000 1.191 68 I CB 1.849 39.886 38.000 0.060 0.000 1.343 68 I HN 0.530 nan 8.210 nan 0.000 0.458 69 T N 7.251 121.811 114.554 0.011 0.000 2.842 69 T HA 0.391 4.741 4.350 -0.000 0.000 0.308 69 T C -2.496 172.210 174.700 0.009 0.000 1.041 69 T CA -1.431 60.670 62.100 0.001 0.000 0.964 69 T CB 0.936 69.804 68.868 -0.000 0.000 0.972 69 T HN 0.192 nan 8.240 nan 0.000 0.460 70 P HA 0.140 nan 4.420 nan 0.000 0.265 70 P C 0.673 177.981 177.300 0.013 0.000 1.187 70 P CA -0.108 62.999 63.100 0.011 0.000 0.766 70 P CB 0.542 32.238 31.700 -0.007 0.000 0.820 71 A N 2.768 125.602 122.820 0.022 0.000 1.902 71 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 71 A C 0.908 178.503 177.584 0.017 0.000 1.181 71 A CA 1.859 53.908 52.037 0.020 0.000 0.623 71 A CB -0.781 18.234 19.000 0.025 0.000 0.818 71 A HN 0.648 nan 8.150 nan 0.000 0.443 72 S N -1.735 113.978 115.700 0.021 0.000 2.632 72 S HA 0.639 5.109 4.470 -0.000 0.000 0.289 72 S C -3.220 171.391 174.600 0.018 0.000 1.115 72 S CA -1.801 56.411 58.200 0.020 0.000 0.889 72 S CB 1.086 64.302 63.200 0.025 0.000 1.116 72 S HN 0.011 nan 8.310 nan 0.000 0.486 73 P HA 0.152 nan 4.420 nan 0.000 0.264 73 P C -0.836 176.478 177.300 0.023 0.000 1.183 73 P CA -0.024 63.083 63.100 0.011 0.000 0.763 73 P CB 0.145 31.853 31.700 0.014 0.000 0.807 74 L N 2.806 124.029 121.223 -0.001 0.000 2.410 74 L HA 0.182 4.522 4.340 -0.000 0.000 0.273 74 L C 1.347 178.273 176.870 0.093 0.000 1.144 74 L CA -0.216 54.630 54.840 0.010 0.000 0.863 74 L CB 0.070 42.005 42.059 -0.207 0.000 1.140 74 L HN 0.469 nan 8.230 nan 0.000 0.463 75 T N 0.288 114.946 114.554 0.173 0.000 2.862 75 T HA 0.585 4.935 4.350 -0.000 0.000 0.276 75 T C 0.386 175.219 174.700 0.221 0.000 0.974 75 T CA -0.850 61.343 62.100 0.156 0.000 0.966 75 T CB 1.309 70.244 68.868 0.113 0.000 1.072 75 T HN 0.644 nan 8.240 nan 0.000 0.538 76 A N 0.150 123.058 122.820 0.146 0.000 2.540 76 A HA 0.580 4.900 4.320 -0.000 0.000 0.239 76 A C 0.979 178.630 177.584 0.112 0.000 1.061 76 A CA 0.421 52.541 52.037 0.138 0.000 0.758 76 A CB -1.157 17.891 19.000 0.080 0.000 0.991 76 A HN 1.832 nan 8.150 nan 0.000 0.502 77 G N 0.412 109.278 108.800 0.110 0.000 2.343 77 G HA2 0.462 4.422 3.960 -0.000 0.000 0.289 77 G HA3 0.462 4.422 3.960 -0.000 0.000 0.289 77 G C -0.760 174.077 174.900 -0.106 0.000 1.295 77 G CA -0.142 44.918 45.100 -0.067 0.000 0.869 77 G HN 0.937 nan 8.290 nan 0.000 0.522 78 T N 0.497 114.874 114.554 -0.295 0.000 2.824 78 T HA 0.696 5.046 4.350 -0.000 0.000 0.280 78 T C -1.303 173.044 174.700 -0.588 0.000 0.995 78 T CA 0.087 62.020 62.100 -0.279 0.000 1.009 78 T CB 1.040 69.808 68.868 -0.167 0.000 0.955 78 T HN 0.394 nan 8.240 nan 0.000 0.452 79 Y N 1.571 121.593 120.300 -0.463 0.000 2.499 79 Y HA 0.545 5.095 4.550 -0.000 0.000 0.347 79 Y C 0.215 175.825 175.900 -0.484 0.000 0.987 79 Y CA -1.263 56.512 58.100 -0.542 0.000 1.044 79 Y CB 1.890 39.816 38.460 -0.890 0.000 1.245 79 Y HN 0.507 nan 8.280 nan 0.000 0.461 80 K N 0.461 120.804 120.400 -0.095 0.000 2.371 80 K HA 0.834 5.154 4.320 -0.000 0.000 0.251 80 K C -1.906 174.746 176.600 0.087 0.000 0.934 80 K CA -0.948 55.330 56.287 -0.014 0.000 0.798 80 K CB 2.200 34.690 32.500 -0.018 0.000 1.204 80 K HN 0.382 nan 8.250 nan 0.000 0.427 81 V N 2.820 122.839 119.914 0.175 0.000 2.293 81 V HA 0.120 4.240 4.120 -0.000 0.000 0.275 81 V C -0.944 175.287 176.094 0.228 0.000 1.021 81 V CA -0.837 61.603 62.300 0.233 0.000 0.815 81 V CB 0.846 32.860 31.823 0.318 0.000 1.025 81 V HN 0.764 nan 8.190 nan 0.000 0.448 82 D N 6.146 126.620 120.400 0.123 0.000 2.352 82 D HA 0.166 4.805 4.640 -0.000 0.000 0.245 82 D C 0.007 176.367 176.300 0.100 0.000 1.224 82 D CA 0.039 54.049 54.000 0.016 0.000 0.879 82 D CB 0.672 41.459 40.800 -0.022 0.000 1.057 82 D HN 0.653 nan 8.370 nan 0.000 0.491 83 W N 1.534 122.895 121.300 0.103 0.000 2.516 83 W HA 0.602 5.262 4.660 -0.000 0.000 0.343 83 W C -0.444 176.123 176.519 0.080 0.000 1.094 83 W CA -1.057 56.360 57.345 0.120 0.000 1.250 83 W CB 0.970 30.568 29.460 0.230 0.000 1.308 83 W HN 0.015 nan 8.180 nan 0.000 0.588 84 R N 1.792 122.513 120.500 0.368 0.000 2.451 84 R HA 0.578 4.918 4.340 -0.000 0.000 0.307 84 R C -0.853 175.581 176.300 0.224 0.000 0.965 84 R CA -0.615 55.618 56.100 0.222 0.000 0.865 84 R CB 1.904 32.269 30.300 0.108 0.000 1.174 84 R HN 0.578 nan 8.270 nan 0.000 0.455 85 A N 3.067 126.025 122.820 0.230 0.000 2.291 85 A HA 0.596 4.916 4.320 -0.000 0.000 0.311 85 A C -0.613 176.973 177.584 0.004 0.000 1.224 85 A CA -0.639 51.356 52.037 -0.070 0.000 0.821 85 A CB 1.166 19.925 19.000 -0.401 0.000 1.172 85 A HN 0.421 nan 8.150 nan 0.000 0.494 86 V N 2.695 122.606 119.914 -0.006 0.000 2.407 86 V HA 0.479 4.599 4.120 -0.000 0.000 0.291 86 V C 0.254 176.374 176.094 0.043 0.000 1.018 86 V CA -0.369 61.971 62.300 0.065 0.000 0.842 86 V CB 1.434 33.354 31.823 0.162 0.000 0.996 86 V HN 0.913 nan 8.190 nan 0.000 0.426 87 S N 2.048 117.768 115.700 0.033 0.000 2.745 87 S HA 0.450 4.920 4.470 -0.000 0.000 0.292 87 S C 0.329 174.948 174.600 0.032 0.000 1.133 87 S CA -0.588 57.623 58.200 0.018 0.000 0.998 87 S CB 1.561 64.760 63.200 -0.002 0.000 1.087 87 S HN 0.701 nan 8.310 nan 0.000 0.551 88 S N 2.471 118.182 115.700 0.017 0.000 2.555 88 S HA 0.056 4.526 4.470 -0.000 0.000 0.293 88 S C -0.200 174.390 174.600 -0.016 0.000 1.248 88 S CA 0.173 58.384 58.200 0.018 0.000 1.096 88 S CB -0.439 62.763 63.200 0.004 0.000 0.881 88 S HN 0.680 nan 8.310 nan 0.000 0.498 89 D N 1.411 121.804 120.400 -0.012 0.000 2.772 89 D HA -0.125 4.515 4.640 -0.000 0.000 0.233 89 D C -0.238 175.980 176.300 -0.137 0.000 1.143 89 D CA 1.188 55.148 54.000 -0.066 0.000 0.700 89 D CB -1.782 38.983 40.800 -0.059 0.000 1.076 89 D HN 0.514 nan 8.370 nan 0.000 0.430 90 T N -0.681 113.800 114.554 -0.121 0.000 2.893 90 T HA 0.378 4.728 4.350 -0.000 0.000 0.291 90 T C 0.032 174.678 174.700 -0.090 0.000 1.028 90 T CA -0.687 61.319 62.100 -0.157 0.000 0.995 90 T CB 1.483 70.293 68.868 -0.096 0.000 1.051 90 T HN 0.066 nan 8.240 nan 0.000 0.470 91 H N 1.847 120.963 119.070 0.075 0.000 2.897 91 H HA 0.211 4.767 4.556 -0.000 0.000 0.347 91 H C -2.117 173.267 175.328 0.093 0.000 1.068 91 H CA -0.988 55.110 56.048 0.082 0.000 1.426 91 H CB 0.042 29.877 29.762 0.122 0.000 1.410 91 H HN 0.265 nan 8.280 nan 0.000 0.597 92 P HA -0.066 nan 4.420 nan 0.000 0.264 92 P C -0.518 176.856 177.300 0.124 0.000 1.183 92 P CA 0.495 63.661 63.100 0.111 0.000 0.763 92 P CB 0.507 32.239 31.700 0.052 0.000 0.807 93 I N 2.529 123.189 120.570 0.149 0.000 2.441 93 I HA 0.363 4.533 4.170 -0.000 0.000 0.295 93 I C 0.860 177.018 176.117 0.070 0.000 0.994 93 I CA -0.328 61.066 61.300 0.157 0.000 1.144 93 I CB 1.488 39.673 38.000 0.307 0.000 1.314 93 I HN 0.355 nan 8.210 nan 0.000 0.445 94 T N 1.507 115.942 114.554 -0.199 0.000 2.930 94 T HA 0.969 5.319 4.350 -0.000 0.000 0.290 94 T C -0.179 173.879 174.700 -1.069 0.000 1.052 94 T CA -0.795 60.942 62.100 -0.605 0.000 1.017 94 T CB 2.669 71.328 68.868 -0.348 0.000 1.137 94 T HN 0.988 nan 8.240 nan 0.000 0.511 95 G N -0.192 107.661 108.800 -1.579 0.000 2.349 95 G HA2 0.531 4.491 3.960 -0.000 0.000 0.294 95 G HA3 0.531 4.491 3.960 -0.000 0.000 0.294 95 G C -1.650 172.652 174.900 -0.997 0.000 1.380 95 G CA -0.855 43.551 45.100 -1.156 0.000 0.811 95 G HN 0.873 nan 8.290 nan 0.000 0.519 96 S N -1.124 114.417 115.700 -0.265 0.000 2.538 96 S HA 0.690 5.160 4.470 -0.000 0.000 0.288 96 S C -0.536 174.200 174.600 0.227 0.000 1.108 96 S CA -0.544 57.648 58.200 -0.013 0.000 0.971 96 S CB 1.913 65.089 63.200 -0.041 0.000 1.041 96 S HN 0.792 nan 8.310 nan 0.000 0.483 97 V N 2.852 122.957 119.914 0.319 0.000 2.435 97 V HA 0.574 4.694 4.120 -0.000 0.000 0.290 97 V C -0.045 176.183 176.094 0.225 0.000 1.030 97 V CA -0.423 62.049 62.300 0.287 0.000 0.881 97 V CB 1.804 33.814 31.823 0.311 0.000 0.983 97 V HN 0.922 nan 8.190 nan 0.000 0.445 98 T N 6.170 120.832 114.554 0.181 0.000 2.807 98 T HA 0.795 5.145 4.350 -0.000 0.000 0.279 98 T C -0.675 174.148 174.700 0.205 0.000 0.993 98 T CA -0.221 61.940 62.100 0.101 0.000 0.970 98 T CB 0.972 69.862 68.868 0.038 0.000 0.950 98 T HN 0.592 nan 8.240 nan 0.000 0.441 99 F N 0.014 120.028 119.950 0.107 0.000 2.685 99 F HA 0.908 5.435 4.527 -0.000 0.000 0.315 99 F C -1.563 174.325 175.800 0.146 0.000 1.126 99 F CA -1.554 56.506 58.000 0.099 0.000 0.950 99 F CB 1.350 40.395 39.000 0.076 0.000 1.360 99 F HN 0.173 nan 8.300 nan 0.000 0.469 100 K N 1.252 121.877 120.400 0.375 0.000 2.371 100 K HA 0.726 5.046 4.320 -0.000 0.000 0.251 100 K C -1.561 175.262 176.600 0.370 0.000 0.934 100 K CA -0.804 55.641 56.287 0.263 0.000 0.798 100 K CB 2.503 35.089 32.500 0.144 0.000 1.204 100 K HN 0.595 nan 8.250 nan 0.000 0.427 101 V N 2.903 123.024 119.914 0.345 0.000 2.483 101 V HA 0.387 4.507 4.120 -0.000 0.000 0.295 101 V C -0.008 176.193 176.094 0.178 0.000 1.035 101 V CA -0.862 61.605 62.300 0.278 0.000 0.896 101 V CB 1.484 33.501 31.823 0.323 0.000 0.986 101 V HN 0.601 nan 8.190 nan 0.000 0.447 102 K N 0.000 120.475 120.400 0.125 0.000 2.780 102 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 102 K CA 0.000 56.339 56.287 0.087 0.000 0.838 102 K CB 0.000 32.540 32.500 0.066 0.000 1.064 102 K HN 0.000 nan 8.250 nan 0.000 0.543