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_A 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 0.089 0.000 0.993 1 H CA 0.000 56.094 56.048 0.077 0.000 1.023 1 H CB 0.000 29.822 29.762 0.100 0.000 1.292 2 P HA 0.182 nan 4.420 nan 0.000 0.276 2 P C -1.018 176.436 177.300 0.256 0.000 1.235 2 P CA -0.472 62.734 63.100 0.175 0.000 0.772 2 P CB 1.285 33.026 31.700 0.069 0.000 0.871 3 K N 2.010 122.559 120.400 0.249 0.000 2.400 3 K HA 0.565 4.885 4.320 0.000 0.000 0.246 3 K C -0.828 175.866 176.600 0.157 0.000 0.995 3 K CA -1.389 55.053 56.287 0.258 0.000 0.840 3 K CB 1.092 33.709 32.500 0.196 0.000 1.293 3 K HN 0.140 nan 8.250 nan 0.000 0.445 4 L N 2.940 124.163 121.223 -0.001 0.000 2.385 4 L HA 0.053 4.393 4.340 0.000 0.000 0.281 4 L C 0.478 177.234 176.870 -0.190 0.000 1.106 4 L CA 0.236 54.853 54.840 -0.371 0.000 0.856 4 L CB 1.007 42.800 42.059 -0.442 0.000 1.186 4 L HN 0.741 nan 8.230 nan 0.000 0.453 5 V N 3.023 122.811 119.914 -0.210 0.000 2.379 5 V HA 0.082 4.202 4.120 0.000 0.000 0.243 5 V C 0.949 176.983 176.094 -0.099 0.000 1.035 5 V CA 1.378 63.618 62.300 -0.100 0.000 1.035 5 V CB -0.326 31.458 31.823 -0.064 0.000 0.673 5 V HN 0.951 nan 8.190 nan 0.000 0.457 6 S N -1.027 114.595 115.700 -0.131 0.000 2.611 6 S HA 0.694 5.164 4.470 0.000 0.000 0.268 6 S C -0.782 173.767 174.600 -0.084 0.000 1.156 6 S CA -0.019 58.139 58.200 -0.069 0.000 0.817 6 S CB 2.246 65.433 63.200 -0.023 0.000 1.122 6 S HN 0.722 nan 8.310 nan 0.000 0.466 7 S N -0.317 115.348 115.700 -0.058 0.000 2.565 7 S HA 0.833 5.303 4.470 0.000 0.000 0.269 7 S C -1.050 173.495 174.600 -0.093 0.000 1.153 7 S CA -0.314 57.809 58.200 -0.129 0.000 0.835 7 S CB 1.310 64.398 63.200 -0.185 0.000 1.122 7 S HN 1.893 nan 8.310 nan 0.000 0.462 8 T N -0.399 114.069 114.554 -0.143 0.000 2.847 8 T HA 0.713 5.063 4.350 0.000 0.000 0.291 8 T C -3.220 171.308 174.700 -0.286 0.000 0.998 8 T CA -1.873 60.129 62.100 -0.162 0.000 0.967 8 T CB 1.028 69.842 68.868 -0.091 0.000 0.954 8 T HN 0.410 nan 8.240 nan 0.000 0.441 9 P HA 0.427 nan 4.420 nan 0.000 0.272 9 P C -0.172 176.986 177.300 -0.237 0.000 1.230 9 P CA -0.421 62.441 63.100 -0.397 0.000 0.788 9 P CB 0.329 31.610 31.700 -0.699 0.000 0.949 10 A N 0.991 123.742 122.820 -0.114 0.000 2.313 10 A HA 0.275 4.595 4.320 0.000 0.000 0.261 10 A C 0.293 177.898 177.584 0.035 0.000 1.090 10 A CA -0.231 51.785 52.037 -0.036 0.000 0.807 10 A CB -0.315 18.673 19.000 -0.020 0.000 1.055 10 A HN 0.515 nan 8.150 nan 0.000 0.492 11 E N 0.200 120.437 120.200 0.062 0.000 2.529 11 E HA 0.333 4.683 4.350 0.000 0.000 0.259 11 E C 1.232 177.890 176.600 0.096 0.000 0.966 11 E CA 1.639 58.103 56.400 0.106 0.000 0.937 11 E CB -0.221 29.532 29.700 0.089 0.000 0.923 11 E HN 1.691 nan 8.360 nan 0.000 0.468 12 G N 3.288 112.163 108.800 0.124 0.000 2.184 12 G HA2 -0.328 3.632 3.960 0.000 0.000 0.264 12 G HA3 -0.328 3.632 3.960 0.000 0.000 0.264 12 G C 0.267 175.228 174.900 0.101 0.000 0.975 12 G CA 0.605 45.763 45.100 0.097 0.000 0.642 12 G HN 1.083 nan 8.290 nan 0.000 0.536 13 S N -0.251 115.521 115.700 0.119 0.000 2.585 13 S HA 0.592 5.062 4.470 0.000 0.000 0.273 13 S C -0.151 174.529 174.600 0.134 0.000 1.339 13 S CA 0.057 58.312 58.200 0.093 0.000 1.028 13 S CB 1.736 64.963 63.200 0.045 0.000 0.906 13 S HN 0.493 nan 8.310 nan 0.000 0.528 14 E N 0.571 120.828 120.200 0.095 0.000 2.246 14 E HA 0.656 5.006 4.350 0.000 0.000 0.266 14 E C 0.029 176.675 176.600 0.076 0.000 0.880 14 E CA -0.941 55.522 56.400 0.105 0.000 0.762 14 E CB 2.006 31.754 29.700 0.080 0.000 1.180 14 E HN 0.911 nan 8.360 nan 0.000 0.416 15 G N 1.101 109.954 108.800 0.088 0.000 2.435 15 G HA2 0.537 4.497 3.960 0.000 0.000 0.296 15 G HA3 0.537 4.497 3.960 0.000 0.000 0.296 15 G C -1.192 173.745 174.900 0.061 0.000 1.240 15 G CA -0.225 44.908 45.100 0.055 0.000 0.872 15 G HN 0.573 nan 8.290 nan 0.000 0.480 16 A N -0.547 122.293 122.820 0.032 0.000 2.366 16 A HA 0.684 5.004 4.320 0.000 0.000 0.250 16 A C 1.058 178.659 177.584 0.029 0.000 1.099 16 A CA 0.829 52.884 52.037 0.030 0.000 0.794 16 A CB -0.202 18.804 19.000 0.010 0.000 1.056 16 A HN 2.319 nan 8.150 nan 0.000 0.499 17 A N 2.053 124.891 122.820 0.029 0.000 2.492 17 A HA 0.518 4.838 4.320 0.000 0.000 0.254 17 A C -1.818 175.750 177.584 -0.027 0.000 1.091 17 A CA -0.923 51.123 52.037 0.014 0.000 0.768 17 A CB -0.702 18.307 19.000 0.015 0.000 1.028 17 A HN 0.661 nan 8.150 nan 0.000 0.498 18 P HA 0.338 nan 4.420 nan 0.000 0.280 18 P C 0.600 177.859 177.300 -0.069 0.000 1.244 18 P CA 0.031 63.073 63.100 -0.097 0.000 0.784 18 P CB 1.557 33.144 31.700 -0.190 0.000 0.913 19 A N 3.859 126.647 122.820 -0.055 0.000 1.969 19 A HA -0.075 4.245 4.320 0.000 0.000 0.218 19 A C 0.953 178.513 177.584 -0.041 0.000 1.169 19 A CA 1.325 53.339 52.037 -0.039 0.000 0.635 19 A CB -0.493 18.489 19.000 -0.029 0.000 0.810 19 A HN 0.734 nan 8.150 nan 0.000 0.445 20 K N -1.585 118.781 120.400 -0.058 0.000 2.556 20 K HA 0.675 4.995 4.320 0.000 0.000 0.274 20 K C -1.755 174.791 176.600 -0.090 0.000 0.966 20 K CA -0.818 55.436 56.287 -0.056 0.000 0.865 20 K CB 1.053 33.528 32.500 -0.041 0.000 1.444 20 K HN 0.015 nan 8.250 nan 0.000 0.433 21 I N 1.496 122.017 120.570 -0.081 0.000 2.378 21 I HA 0.273 4.443 4.170 0.000 0.000 0.291 21 I C -0.474 175.569 176.117 -0.123 0.000 0.992 21 I CA -0.600 60.628 61.300 -0.120 0.000 1.154 21 I CB 1.821 39.785 38.000 -0.059 0.000 1.315 21 I HN 0.511 nan 8.210 nan 0.000 0.448 22 E N 7.065 127.151 120.200 -0.190 0.000 2.187 22 E HA 0.577 4.927 4.350 0.000 0.000 0.268 22 E C -1.252 175.063 176.600 -0.474 0.000 0.896 22 E CA -0.733 55.487 56.400 -0.300 0.000 0.766 22 E CB 2.602 32.126 29.700 -0.292 0.000 1.142 22 E HN 0.434 nan 8.360 nan 0.000 0.408 23 L N 3.787 124.693 121.223 -0.528 0.000 2.333 23 L HA 0.422 4.762 4.340 0.000 0.000 0.280 23 L C -0.359 175.988 176.870 -0.872 0.000 1.004 23 L CA -0.855 53.570 54.840 -0.691 0.000 0.820 23 L CB 1.147 42.861 42.059 -0.575 0.000 1.247 23 L HN 0.409 nan 8.230 nan 0.000 0.416 24 H N 3.697 122.417 119.070 -0.583 0.000 2.481 24 H HA 0.465 5.021 4.556 0.000 0.000 0.333 24 H C -0.923 174.045 175.328 -0.601 0.000 1.066 24 H CA -0.392 55.412 56.048 -0.406 0.000 1.209 24 H CB 1.581 31.206 29.762 -0.228 0.000 1.445 24 H HN 0.308 nan 8.280 nan 0.000 0.488 25 F N 0.258 120.177 119.950 -0.053 0.000 2.541 25 F HA 0.115 4.642 4.527 0.000 0.000 0.331 25 F C 1.764 177.545 175.800 -0.032 0.000 1.057 25 F CA -0.773 57.170 58.000 -0.095 0.000 0.975 25 F CB 1.466 40.385 39.000 -0.135 0.000 1.246 25 F HN 0.466 nan 8.300 nan 0.000 0.484 26 S N -1.429 114.377 115.700 0.176 0.000 2.522 26 S HA 0.075 4.545 4.470 0.000 0.000 0.227 26 S C 0.220 174.875 174.600 0.093 0.000 0.986 26 S CA 0.380 58.641 58.200 0.102 0.000 0.929 26 S CB -0.246 63.008 63.200 0.090 0.000 0.769 26 S HN 0.706 nan 8.310 nan 0.000 0.529 27 E N 0.609 120.876 120.200 0.112 0.000 2.367 27 E HA 0.394 4.744 4.350 0.000 0.000 0.273 27 E C -1.345 175.286 176.600 0.052 0.000 0.903 27 E CA -0.965 55.473 56.400 0.064 0.000 0.764 27 E CB 1.026 30.755 29.700 0.048 0.000 1.252 27 E HN 0.159 nan 8.360 nan 0.000 0.446 28 N N 2.312 121.029 118.700 0.029 0.000 2.492 28 N HA 0.156 4.896 4.740 0.000 0.000 0.262 28 N C -0.604 174.901 175.510 -0.007 0.000 1.202 28 N CA 0.327 53.388 53.050 0.018 0.000 0.926 28 N CB 0.451 38.945 38.487 0.013 0.000 1.078 28 N HN 0.341 nan 8.380 nan 0.000 0.454 29 L N 1.054 122.262 121.223 -0.024 0.000 2.343 29 L HA 0.399 4.739 4.340 0.000 0.000 0.275 29 L C 0.128 176.984 176.870 -0.023 0.000 1.056 29 L CA -1.180 53.628 54.840 -0.053 0.000 0.804 29 L CB 1.283 43.272 42.059 -0.118 0.000 1.203 29 L HN 0.092 nan 8.230 nan 0.000 0.440 30 V N 1.855 121.771 119.914 0.003 0.000 2.405 30 V HA 0.013 4.133 4.120 0.000 0.000 0.264 30 V C 1.177 177.236 176.094 -0.057 0.000 1.048 30 V CA 0.055 62.348 62.300 -0.013 0.000 0.966 30 V CB 0.770 32.640 31.823 0.078 0.000 1.015 30 V HN 0.929 nan 8.190 nan 0.000 0.477 31 T N 3.701 118.201 114.554 -0.090 0.000 2.684 31 T HA -0.268 4.082 4.350 0.000 0.000 0.267 31 T C 1.850 176.482 174.700 -0.113 0.000 1.036 31 T CA 2.251 64.303 62.100 -0.080 0.000 1.148 31 T CB -0.144 68.681 68.868 -0.072 0.000 0.863 31 T HN 0.907 nan 8.240 nan 0.000 0.436 32 Q N 0.194 119.846 119.800 -0.246 0.000 2.224 32 Q HA -0.008 4.332 4.340 0.000 0.000 0.203 32 Q C 1.606 177.457 176.000 -0.249 0.000 0.970 32 Q CA 1.417 57.029 55.803 -0.319 0.000 0.865 32 Q CB -0.554 27.874 28.738 -0.516 0.000 0.922 32 Q HN 0.591 nan 8.270 nan 0.000 0.445 33 F N 0.677 120.625 119.950 -0.004 0.000 2.731 33 F HA 0.288 4.815 4.527 0.000 0.000 0.298 33 F C 0.659 176.459 175.800 0.000 0.000 1.106 33 F CA -0.844 57.156 58.000 -0.000 0.000 1.329 33 F CB 0.838 39.837 39.000 -0.002 0.000 1.100 33 F HN -0.100 nan 8.300 nan 0.000 0.592 34 S N -0.163 115.616 115.700 0.131 0.000 2.617 34 S HA 0.781 5.251 4.470 0.000 0.000 0.283 34 S C 0.299 174.940 174.600 0.069 0.000 1.189 34 S CA -0.296 57.948 58.200 0.073 0.000 1.036 34 S CB 1.642 64.836 63.200 -0.009 0.000 1.014 34 S HN 0.347 nan 8.310 nan 0.000 0.522 35 G N -0.324 108.532 108.800 0.092 0.000 2.340 35 G HA2 0.692 4.652 3.960 0.000 0.000 0.299 35 G HA3 0.692 4.652 3.960 0.000 0.000 0.299 35 G C -1.973 173.021 174.900 0.157 0.000 1.291 35 G CA -0.011 45.151 45.100 0.104 0.000 0.841 35 G HN 1.118 nan 8.290 nan 0.000 0.500 36 A N -0.533 122.372 122.820 0.142 0.000 2.597 36 A HA 0.829 5.149 4.320 0.000 0.000 0.292 36 A C -1.109 176.549 177.584 0.122 0.000 1.057 36 A CA -0.091 52.050 52.037 0.173 0.000 0.674 36 A CB 1.642 20.788 19.000 0.243 0.000 1.278 36 A HN 1.528 nan 8.150 nan 0.000 0.416 37 K N 0.719 121.188 120.400 0.115 0.000 2.371 37 K HA 0.794 5.114 4.320 0.000 0.000 0.251 37 K C -1.563 175.100 176.600 0.105 0.000 0.934 37 K CA -0.734 55.607 56.287 0.090 0.000 0.798 37 K CB 2.133 34.669 32.500 0.061 0.000 1.204 37 K HN 0.632 nan 8.250 nan 0.000 0.427 38 L N 2.865 124.150 121.223 0.104 0.000 2.295 38 L HA 0.488 4.828 4.340 0.000 0.000 0.285 38 L C -1.420 175.518 176.870 0.114 0.000 1.035 38 L CA -0.382 54.533 54.840 0.126 0.000 0.806 38 L CB 1.785 43.924 42.059 0.132 0.000 1.214 38 L HN 0.602 nan 8.230 nan 0.000 0.426 39 V N 5.923 125.904 119.914 0.112 0.000 2.638 39 V HA 0.425 4.545 4.120 0.000 0.000 0.306 39 V C -0.069 176.039 176.094 0.023 0.000 1.052 39 V CA -0.637 61.697 62.300 0.057 0.000 0.885 39 V CB 1.715 33.542 31.823 0.007 0.000 0.999 39 V HN 0.906 nan 8.190 nan 0.000 0.424 40 M N 3.959 123.516 119.600 -0.071 0.000 2.146 40 M HA 0.273 4.753 4.480 0.000 0.000 0.357 40 M C 0.975 177.121 176.300 -0.256 0.000 1.261 40 M CA -0.048 55.019 55.300 -0.388 0.000 1.106 40 M CB 1.468 33.807 32.600 -0.434 0.000 1.612 40 M HN 0.919 nan 8.290 nan 0.000 0.470 41 T N 1.469 115.849 114.554 -0.289 0.000 3.014 41 T HA 0.602 4.952 4.350 0.000 0.000 0.250 41 T C 0.328 174.939 174.700 -0.148 0.000 1.060 41 T CA 0.231 62.220 62.100 -0.184 0.000 1.040 41 T CB 0.136 68.890 68.868 -0.189 0.000 0.971 41 T HN 0.763 nan 8.240 nan 0.000 0.497 42 A N 1.362 124.062 122.820 -0.199 0.000 2.599 42 A HA 0.712 5.032 4.320 0.000 0.000 0.294 42 A C -1.123 176.372 177.584 -0.148 0.000 1.055 42 A CA -1.190 50.795 52.037 -0.087 0.000 0.683 42 A CB 1.142 20.151 19.000 0.014 0.000 1.278 42 A HN 0.564 nan 8.150 nan 0.000 0.412 43 M N -0.273 119.285 119.600 -0.070 0.000 2.618 43 M HA 0.748 5.228 4.480 0.000 0.000 0.281 43 M C -2.992 173.298 176.300 -0.017 0.000 1.267 43 M CA -2.065 53.199 55.300 -0.060 0.000 0.845 43 M CB 1.413 33.979 32.600 -0.058 0.000 1.732 43 M HN 0.281 nan 8.290 nan 0.000 0.461 44 P HA 0.243 nan 4.420 nan 0.000 0.264 44 P C 0.792 178.089 177.300 -0.004 0.000 1.193 44 P CA 1.336 64.437 63.100 0.003 0.000 0.763 44 P CB 0.473 32.179 31.700 0.011 0.000 0.810 45 G N 1.582 110.377 108.800 -0.007 0.000 2.179 45 G HA2 -0.240 3.720 3.960 0.000 0.000 0.260 45 G HA3 -0.240 3.720 3.960 0.000 0.000 0.260 45 G C 0.019 174.903 174.900 -0.026 0.000 0.977 45 G CA -0.024 45.067 45.100 -0.015 0.000 0.641 45 G HN 0.483 nan 8.290 nan 0.000 0.533 46 M N 0.339 119.921 119.600 -0.031 0.000 2.644 46 M HA 0.451 4.931 4.480 0.000 0.000 0.304 46 M C 0.294 176.551 176.300 -0.071 0.000 1.215 46 M CA -0.907 54.367 55.300 -0.043 0.000 0.871 46 M CB 1.992 34.574 32.600 -0.030 0.000 1.740 46 M HN 0.369 nan 8.290 nan 0.000 0.464 47 E N 0.773 120.917 120.200 -0.094 0.000 2.392 47 E HA 0.154 4.504 4.350 0.000 0.000 0.259 47 E C -1.071 175.472 176.600 -0.095 0.000 1.108 47 E CA -0.322 55.976 56.400 -0.170 0.000 0.916 47 E CB 0.419 30.036 29.700 -0.138 0.000 0.989 47 E HN 0.608 nan 8.360 nan 0.000 0.432 48 H N 0.759 119.803 119.070 -0.044 0.000 2.964 48 H HA 0.173 4.729 4.556 0.000 0.000 0.328 48 H C -0.563 174.734 175.328 -0.052 0.000 1.030 48 H CA 0.018 56.032 56.048 -0.055 0.000 1.445 48 H CB 0.735 30.467 29.762 -0.051 0.000 1.449 48 H HN 0.335 nan 8.280 nan 0.000 0.581 49 S N 3.480 119.217 115.700 0.062 0.000 2.461 49 S HA 0.187 4.657 4.470 0.000 0.000 0.245 49 S C -2.816 171.773 174.600 -0.019 0.000 1.039 49 S CA -1.208 56.998 58.200 0.011 0.000 1.077 49 S CB 0.463 63.660 63.200 -0.004 0.000 1.171 49 S HN 0.374 nan 8.310 nan 0.000 0.433 50 P HA 0.282 nan 4.420 nan 0.000 0.264 50 P C -0.635 176.649 177.300 -0.028 0.000 1.193 50 P CA 0.124 63.202 63.100 -0.037 0.000 0.763 50 P CB 0.223 31.906 31.700 -0.029 0.000 0.810 51 M N 0.802 120.383 119.600 -0.031 0.000 2.277 51 M HA 0.711 5.191 4.480 0.000 0.000 0.282 51 M C -0.999 175.304 176.300 0.005 0.000 1.074 51 M CA -1.240 54.053 55.300 -0.013 0.000 0.954 51 M CB 2.355 34.946 32.600 -0.015 0.000 1.672 51 M HN 0.202 nan 8.290 nan 0.000 0.471 52 A N 2.993 125.824 122.820 0.017 0.000 2.540 52 A HA 0.508 4.828 4.320 0.000 0.000 0.239 52 A C -0.074 177.541 177.584 0.052 0.000 1.061 52 A CA -0.247 51.812 52.037 0.035 0.000 0.758 52 A CB 0.083 19.101 19.000 0.030 0.000 0.991 52 A HN 0.726 nan 8.150 nan 0.000 0.502 53 V N 3.786 123.747 119.914 0.078 0.000 2.439 53 V HA 0.200 4.320 4.120 0.000 0.000 0.282 53 V C 0.747 176.884 176.094 0.071 0.000 1.039 53 V CA -0.717 61.640 62.300 0.096 0.000 0.913 53 V CB 1.371 33.285 31.823 0.151 0.000 0.983 53 V HN 0.922 nan 8.190 nan 0.000 0.460 54 K N 3.487 123.922 120.400 0.058 0.000 2.382 54 K HA 0.485 4.805 4.320 0.000 0.000 0.286 54 K C -0.209 176.417 176.600 0.044 0.000 1.062 54 K CA 0.226 56.540 56.287 0.045 0.000 1.000 54 K CB 0.097 32.619 32.500 0.037 0.000 0.954 54 K HN 0.937 nan 8.250 nan 0.000 0.470 55 A N 2.925 125.770 122.820 0.042 0.000 2.604 55 A HA 0.698 5.018 4.320 0.000 0.000 0.295 55 A C -1.660 175.946 177.584 0.036 0.000 1.067 55 A CA -0.720 51.340 52.037 0.040 0.000 0.683 55 A CB 1.553 20.583 19.000 0.050 0.000 1.281 55 A HN 0.704 nan 8.150 nan 0.000 0.407 56 A N -0.019 122.819 122.820 0.030 0.000 2.325 56 A HA 0.803 5.123 4.320 0.000 0.000 0.333 56 A C -0.603 177.000 177.584 0.031 0.000 1.155 56 A CA -0.350 51.703 52.037 0.028 0.000 0.814 56 A CB 1.331 20.343 19.000 0.019 0.000 1.206 56 A HN 2.205 nan 8.150 nan 0.000 0.482 57 V N 2.238 122.172 119.914 0.033 0.000 2.577 57 V HA 0.808 4.928 4.120 0.000 0.000 0.303 57 V C -0.453 175.658 176.094 0.028 0.000 1.042 57 V CA 0.445 62.769 62.300 0.039 0.000 0.872 57 V CB 1.630 33.489 31.823 0.059 0.000 0.998 57 V HN 1.656 nan 8.190 nan 0.000 0.423 58 S N 4.178 119.892 115.700 0.023 0.000 2.579 58 S HA 0.836 5.307 4.470 0.000 0.000 0.272 58 S C 0.009 174.619 174.600 0.016 0.000 1.141 58 S CA -0.273 57.935 58.200 0.014 0.000 0.843 58 S CB 1.401 64.605 63.200 0.007 0.000 1.122 58 S HN 1.595 nan 8.310 nan 0.000 0.468 59 G N 0.092 108.899 108.800 0.011 0.000 2.527 59 G HA2 0.498 4.458 3.960 0.000 0.000 0.248 59 G HA3 0.498 4.458 3.960 0.000 0.000 0.248 59 G C 0.597 175.504 174.900 0.012 0.000 1.231 59 G CA -0.191 44.918 45.100 0.014 0.000 0.838 59 G HN 1.025 nan 8.290 nan 0.000 0.570 60 G N 0.167 108.978 108.800 0.017 0.000 2.514 60 G HA2 0.392 4.352 3.960 0.000 0.000 0.245 60 G HA3 0.392 4.352 3.960 0.000 0.000 0.245 60 G C 1.380 176.290 174.900 0.016 0.000 1.488 60 G CA 0.413 45.523 45.100 0.017 0.000 1.063 60 G HN 0.914 nan 8.290 nan 0.000 0.557 61 G N -1.037 107.774 108.800 0.018 0.000 2.408 61 G HA2 -0.007 3.953 3.960 0.000 0.000 0.215 61 G HA3 -0.007 3.953 3.960 0.000 0.000 0.215 61 G C 0.492 175.404 174.900 0.019 0.000 1.156 61 G CA 0.772 45.881 45.100 0.014 0.000 0.793 61 G HN 0.537 nan 8.290 nan 0.000 0.535 62 D N 0.564 120.983 120.400 0.032 0.000 2.383 62 D HA 0.253 4.894 4.640 0.000 0.000 0.252 62 D C -1.384 174.943 176.300 0.045 0.000 1.166 62 D CA -2.166 51.858 54.000 0.041 0.000 0.879 62 D CB 1.732 42.570 40.800 0.063 0.000 1.164 62 D HN -0.020 nan 8.370 nan 0.000 0.462 63 P HA -0.057 nan 4.420 nan 0.000 0.228 63 P C 0.376 177.708 177.300 0.053 0.000 1.151 63 P CA 0.954 64.072 63.100 0.030 0.000 0.770 63 P CB 0.256 31.966 31.700 0.017 0.000 0.786 64 K N -1.740 118.711 120.400 0.084 0.000 2.404 64 K HA 0.124 4.444 4.320 0.000 0.000 0.194 64 K C 0.186 176.922 176.600 0.226 0.000 1.023 64 K CA 0.426 56.801 56.287 0.147 0.000 1.094 64 K CB 0.190 32.766 32.500 0.127 0.000 0.841 64 K HN 0.040 nan 8.250 nan 0.000 0.523 65 T N 0.940 115.588 114.554 0.157 0.000 2.797 65 T HA 0.380 4.730 4.350 0.000 0.000 0.279 65 T C -0.918 173.829 174.700 0.079 0.000 0.991 65 T CA -0.541 61.620 62.100 0.101 0.000 0.979 65 T CB 1.459 70.384 68.868 0.095 0.000 0.943 65 T HN 0.029 nan 8.240 nan 0.000 0.444 66 M N 3.975 123.614 119.600 0.066 0.000 2.294 66 M HA 0.593 5.073 4.480 0.000 0.000 0.335 66 M C -1.609 174.682 176.300 -0.017 0.000 1.079 66 M CA -0.742 54.603 55.300 0.076 0.000 0.982 66 M CB 1.022 33.752 32.600 0.215 0.000 1.651 66 M HN 0.309 nan 8.290 nan 0.000 0.437 67 V N 6.296 126.208 119.914 -0.003 0.000 2.384 67 V HA 0.469 4.589 4.120 0.000 0.000 0.287 67 V C -0.605 175.493 176.094 0.006 0.000 1.020 67 V CA -0.622 61.665 62.300 -0.022 0.000 0.850 67 V CB 1.546 33.358 31.823 -0.019 0.000 0.987 67 V HN 0.728 nan 8.190 nan 0.000 0.436 68 I N 3.835 124.409 120.570 0.006 0.000 2.377 68 I HA 0.537 4.708 4.170 0.000 0.000 0.293 68 I C 0.263 176.387 176.117 0.011 0.000 0.987 68 I CA 0.133 61.450 61.300 0.029 0.000 1.185 68 I CB 2.027 40.064 38.000 0.062 0.000 1.341 68 I HN 0.518 nan 8.210 nan 0.000 0.455 69 T N 6.687 121.250 114.554 0.014 0.000 2.892 69 T HA 0.397 4.747 4.350 0.000 0.000 0.311 69 T C -2.578 172.128 174.700 0.011 0.000 1.033 69 T CA -1.369 60.734 62.100 0.005 0.000 0.991 69 T CB 1.236 70.105 68.868 0.002 0.000 0.981 69 T HN 0.194 nan 8.240 nan 0.000 0.457 70 P HA 0.186 nan 4.420 nan 0.000 0.266 70 P C 0.680 177.988 177.300 0.013 0.000 1.195 70 P CA -0.172 62.935 63.100 0.012 0.000 0.768 70 P CB 0.542 32.239 31.700 -0.005 0.000 0.838 71 A N 2.745 125.578 122.820 0.021 0.000 1.940 71 A HA -0.045 4.275 4.320 0.000 0.000 0.219 71 A C 0.935 178.529 177.584 0.017 0.000 1.176 71 A CA 1.884 53.933 52.037 0.019 0.000 0.631 71 A CB -0.732 18.282 19.000 0.023 0.000 0.814 71 A HN 0.654 nan 8.150 nan 0.000 0.446 72 S N -2.054 113.658 115.700 0.020 0.000 2.588 72 S HA 0.628 5.099 4.470 0.000 0.000 0.275 72 S C -3.334 171.275 174.600 0.016 0.000 1.130 72 S CA -1.702 56.509 58.200 0.018 0.000 0.855 72 S CB 1.215 64.429 63.200 0.024 0.000 1.116 72 S HN -0.029 nan 8.310 nan 0.000 0.472 73 P HA 0.155 nan 4.420 nan 0.000 0.264 73 P C -0.712 176.598 177.300 0.017 0.000 1.183 73 P CA -0.038 63.066 63.100 0.008 0.000 0.763 73 P CB 0.144 31.851 31.700 0.012 0.000 0.807 74 L N 2.578 123.795 121.223 -0.009 0.000 2.410 74 L HA 0.166 4.506 4.340 0.000 0.000 0.273 74 L C 1.362 178.282 176.870 0.082 0.000 1.152 74 L CA -0.090 54.747 54.840 -0.005 0.000 0.855 74 L CB 0.008 41.921 42.059 -0.244 0.000 1.129 74 L HN 0.470 nan 8.230 nan 0.000 0.463 75 T N 0.166 114.822 114.554 0.170 0.000 2.862 75 T HA 0.611 4.961 4.350 0.000 0.000 0.276 75 T C 0.308 175.141 174.700 0.221 0.000 0.974 75 T CA -0.857 61.334 62.100 0.152 0.000 0.966 75 T CB 1.372 70.306 68.868 0.110 0.000 1.072 75 T HN 0.661 nan 8.240 nan 0.000 0.538 76 A N 0.133 123.040 122.820 0.145 0.000 2.565 76 A HA 0.582 4.902 4.320 0.000 0.000 0.237 76 A C 0.968 178.617 177.584 0.109 0.000 1.053 76 A CA 0.408 52.526 52.037 0.136 0.000 0.755 76 A CB -1.136 17.912 19.000 0.079 0.000 0.980 76 A HN 1.898 nan 8.150 nan 0.000 0.506 77 G N 0.347 109.208 108.800 0.102 0.000 2.356 77 G HA2 0.449 4.409 3.960 0.000 0.000 0.300 77 G HA3 0.449 4.409 3.960 0.000 0.000 0.300 77 G C -0.696 174.124 174.900 -0.132 0.000 1.331 77 G CA -0.238 44.810 45.100 -0.087 0.000 0.905 77 G HN 0.924 nan 8.290 nan 0.000 0.587 78 T N 0.561 114.947 114.554 -0.280 0.000 2.882 78 T HA 0.662 5.012 4.350 0.000 0.000 0.287 78 T C -1.075 173.298 174.700 -0.545 0.000 0.992 78 T CA 0.325 62.264 62.100 -0.269 0.000 1.076 78 T CB 0.809 69.559 68.868 -0.197 0.000 0.961 78 T HN 0.384 nan 8.240 nan 0.000 0.490 79 Y N 1.297 121.325 120.300 -0.453 0.000 2.545 79 Y HA 0.546 5.096 4.550 0.000 0.000 0.348 79 Y C 0.143 175.756 175.900 -0.477 0.000 1.002 79 Y CA -1.248 56.536 58.100 -0.527 0.000 1.039 79 Y CB 1.970 39.920 38.460 -0.849 0.000 1.271 79 Y HN 0.532 nan 8.280 nan 0.000 0.467 80 K N 0.307 120.652 120.400 -0.092 0.000 2.422 80 K HA 0.827 5.147 4.320 0.000 0.000 0.251 80 K C -2.096 174.558 176.600 0.089 0.000 0.933 80 K CA -0.904 55.377 56.287 -0.010 0.000 0.798 80 K CB 2.136 34.626 32.500 -0.017 0.000 1.238 80 K HN 0.388 nan 8.250 nan 0.000 0.428 81 V N 3.061 123.083 119.914 0.181 0.000 2.311 81 V HA 0.169 4.289 4.120 0.000 0.000 0.275 81 V C -0.885 175.338 176.094 0.216 0.000 1.022 81 V CA -0.725 61.716 62.300 0.234 0.000 0.830 81 V CB 1.056 33.075 31.823 0.326 0.000 1.012 81 V HN 0.798 nan 8.190 nan 0.000 0.452 82 D N 6.239 126.711 120.400 0.119 0.000 2.380 82 D HA 0.228 4.868 4.640 0.000 0.000 0.230 82 D C -0.177 176.169 176.300 0.076 0.000 1.154 82 D CA -0.052 53.947 54.000 -0.002 0.000 0.859 82 D CB 0.999 41.778 40.800 -0.035 0.000 1.045 82 D HN 0.655 nan 8.370 nan 0.000 0.495 83 W N 1.423 122.787 121.300 0.107 0.000 2.578 83 W HA 0.593 5.254 4.660 0.000 0.000 0.346 83 W C -0.495 176.079 176.519 0.092 0.000 1.075 83 W CA -1.056 56.367 57.345 0.130 0.000 1.233 83 W CB 1.119 30.727 29.460 0.245 0.000 1.358 83 W HN 0.006 nan 8.180 nan 0.000 0.574 84 R N 1.866 122.601 120.500 0.391 0.000 2.422 84 R HA 0.541 4.881 4.340 0.000 0.000 0.307 84 R C -0.761 175.669 176.300 0.216 0.000 1.004 84 R CA -0.602 55.640 56.100 0.236 0.000 0.882 84 R CB 1.815 32.183 30.300 0.114 0.000 1.164 84 R HN 0.566 nan 8.270 nan 0.000 0.489 85 A N 3.025 125.986 122.820 0.235 0.000 2.271 85 A HA 0.555 4.875 4.320 0.000 0.000 0.317 85 A C -0.408 177.179 177.584 0.005 0.000 1.245 85 A CA -0.584 51.397 52.037 -0.093 0.000 0.857 85 A CB 1.045 19.786 19.000 -0.431 0.000 1.175 85 A HN 0.426 nan 8.150 nan 0.000 0.512 86 V N 3.287 123.198 119.914 -0.004 0.000 2.409 86 V HA 0.339 4.459 4.120 0.000 0.000 0.290 86 V C 0.258 176.380 176.094 0.046 0.000 1.017 86 V CA -0.386 61.949 62.300 0.059 0.000 0.841 86 V CB 1.279 33.180 31.823 0.130 0.000 1.003 86 V HN 0.936 nan 8.190 nan 0.000 0.426 87 S N 2.334 118.050 115.700 0.027 0.000 2.681 87 S HA 0.407 4.877 4.470 0.000 0.000 0.270 87 S C 0.508 175.126 174.600 0.029 0.000 1.209 87 S CA -0.509 57.702 58.200 0.017 0.000 0.988 87 S CB 1.284 64.482 63.200 -0.003 0.000 1.006 87 S HN 0.683 nan 8.310 nan 0.000 0.558 88 S N 1.865 117.578 115.700 0.021 0.000 2.549 88 S HA 0.050 4.520 4.470 0.000 0.000 0.286 88 S C 0.069 174.656 174.600 -0.023 0.000 1.314 88 S CA 0.049 58.262 58.200 0.022 0.000 1.062 88 S CB -0.229 62.979 63.200 0.014 0.000 0.865 88 S HN 0.698 nan 8.310 nan 0.000 0.498 89 D N 1.490 121.871 120.400 -0.032 0.000 2.701 89 D HA -0.134 4.506 4.640 0.000 0.000 0.235 89 D C -0.378 175.834 176.300 -0.147 0.000 1.155 89 D CA 1.170 55.120 54.000 -0.084 0.000 0.649 89 D CB -1.335 39.424 40.800 -0.068 0.000 1.050 89 D HN 0.470 nan 8.370 nan 0.000 0.425 90 T N -0.604 113.865 114.554 -0.143 0.000 2.912 90 T HA 0.309 4.659 4.350 0.000 0.000 0.299 90 T C -0.219 174.421 174.700 -0.100 0.000 1.052 90 T CA -0.724 61.280 62.100 -0.160 0.000 0.996 90 T CB 1.510 70.324 68.868 -0.090 0.000 1.070 90 T HN 0.061 nan 8.240 nan 0.000 0.465 91 H N 1.952 121.088 119.070 0.110 0.000 2.815 91 H HA 0.251 4.807 4.556 0.000 0.000 0.350 91 H C -2.155 173.230 175.328 0.094 0.000 1.080 91 H CA -0.942 55.160 56.048 0.090 0.000 1.433 91 H CB 0.056 29.884 29.762 0.109 0.000 1.432 91 H HN 0.243 nan 8.280 nan 0.000 0.592 92 P HA -0.052 nan 4.420 nan 0.000 0.264 92 P C -0.470 176.899 177.300 0.115 0.000 1.183 92 P CA 0.500 63.663 63.100 0.104 0.000 0.763 92 P CB 0.556 32.285 31.700 0.049 0.000 0.807 93 I N 2.397 123.052 120.570 0.141 0.000 2.474 93 I HA 0.362 4.532 4.170 0.000 0.000 0.294 93 I C 0.675 176.853 176.117 0.101 0.000 1.005 93 I CA -0.350 61.041 61.300 0.152 0.000 1.113 93 I CB 1.749 39.919 38.000 0.283 0.000 1.289 93 I HN 0.349 nan 8.210 nan 0.000 0.436 94 T N 1.545 116.012 114.554 -0.145 0.000 2.907 94 T HA 0.936 5.286 4.350 0.000 0.000 0.292 94 T C -0.251 173.865 174.700 -0.973 0.000 1.043 94 T CA -0.780 61.001 62.100 -0.533 0.000 1.003 94 T CB 2.636 71.313 68.868 -0.318 0.000 1.084 94 T HN 0.934 nan 8.240 nan 0.000 0.483 95 G N -0.248 107.511 108.800 -1.734 0.000 2.550 95 G HA2 0.584 4.544 3.960 0.000 0.000 0.293 95 G HA3 0.584 4.544 3.960 0.000 0.000 0.293 95 G C -1.566 172.708 174.900 -1.043 0.000 1.402 95 G CA -0.589 43.767 45.100 -1.241 0.000 0.784 95 G HN 0.998 nan 8.290 nan 0.000 0.482 96 S N -1.187 114.337 115.700 -0.293 0.000 2.557 96 S HA 0.675 5.145 4.470 0.000 0.000 0.291 96 S C -1.042 173.675 174.600 0.195 0.000 1.116 96 S CA -0.504 57.665 58.200 -0.052 0.000 0.992 96 S CB 1.667 64.829 63.200 -0.064 0.000 1.028 96 S HN 0.922 nan 8.310 nan 0.000 0.484 97 V N 3.866 123.952 119.914 0.286 0.000 2.409 97 V HA 0.605 4.725 4.120 0.000 0.000 0.291 97 V C 0.427 176.668 176.094 0.244 0.000 1.020 97 V CA -0.575 61.896 62.300 0.284 0.000 0.848 97 V CB 1.510 33.524 31.823 0.319 0.000 0.990 97 V HN 0.914 nan 8.190 nan 0.000 0.430 98 T N 5.511 120.181 114.554 0.194 0.000 2.888 98 T HA 0.863 5.213 4.350 0.000 0.000 0.284 98 T C -0.979 173.865 174.700 0.240 0.000 1.017 98 T CA -0.370 61.802 62.100 0.119 0.000 1.022 98 T CB 0.859 69.744 68.868 0.029 0.000 1.013 98 T HN 0.666 nan 8.240 nan 0.000 0.465 99 F N 0.837 120.843 119.950 0.093 0.000 2.693 99 F HA 0.679 5.206 4.527 0.000 0.000 0.309 99 F C -1.245 174.634 175.800 0.132 0.000 1.129 99 F CA -1.352 56.700 58.000 0.087 0.000 0.948 99 F CB 1.377 40.416 39.000 0.066 0.000 1.315 99 F HN 0.582 nan 8.300 nan 0.000 0.447 100 K N 2.107 122.677 120.400 0.283 0.000 2.182 100 K HA 0.767 5.087 4.320 0.000 0.000 0.262 100 K C -1.788 174.997 176.600 0.309 0.000 0.957 100 K CA -0.786 55.621 56.287 0.201 0.000 0.842 100 K CB 2.049 34.619 32.500 0.116 0.000 1.099 100 K HN 0.705 nan 8.250 nan 0.000 0.438 101 V N 4.429 124.522 119.914 0.299 0.000 2.435 101 V HA 0.389 4.509 4.120 0.000 0.000 0.290 101 V C -0.144 176.050 176.094 0.166 0.000 1.030 101 V CA -0.655 61.798 62.300 0.255 0.000 0.881 101 V CB 1.488 33.490 31.823 0.298 0.000 0.983 101 V HN 0.811 nan 8.190 nan 0.000 0.445 102 K N 0.000 120.472 120.400 0.120 0.000 2.780 102 K HA 0.000 4.320 4.320 0.000 0.000 0.191 102 K CA 0.000 56.337 56.287 0.084 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