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_B 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 0.000 175.380 175.328 0.086 0.000 0.993 1 H CA 0.000 56.093 56.048 0.075 0.000 1.023 1 H CB 0.000 29.820 29.762 0.096 0.000 1.292 2 P HA 0.188 nan 4.420 nan 0.000 0.275 2 P C -1.045 176.405 177.300 0.249 0.000 1.227 2 P CA -0.449 62.754 63.100 0.172 0.000 0.781 2 P CB 1.354 33.097 31.700 0.071 0.000 0.906 3 K N 1.639 122.188 120.400 0.249 0.000 2.443 3 K HA 0.566 4.886 4.320 -0.000 0.000 0.251 3 K C -0.973 175.735 176.600 0.178 0.000 0.972 3 K CA -1.360 55.082 56.287 0.258 0.000 0.833 3 K CB 1.195 33.806 32.500 0.185 0.000 1.317 3 K HN 0.161 nan 8.250 nan 0.000 0.441 4 L N 2.709 123.947 121.223 0.024 0.000 2.410 4 L HA 0.077 4.417 4.340 -0.000 0.000 0.273 4 L C 0.278 177.055 176.870 -0.155 0.000 1.144 4 L CA 0.296 54.932 54.840 -0.340 0.000 0.863 4 L CB 1.268 43.082 42.059 -0.407 0.000 1.140 4 L HN 0.739 nan 8.230 nan 0.000 0.463 5 V N 2.718 122.520 119.914 -0.186 0.000 2.672 5 V HA 0.234 4.354 4.120 -0.000 0.000 0.242 5 V C 0.732 176.772 176.094 -0.090 0.000 1.059 5 V CA 1.119 63.366 62.300 -0.088 0.000 1.081 5 V CB 0.033 31.822 31.823 -0.058 0.000 0.752 5 V HN 0.925 nan 8.190 nan 0.000 0.472 6 S N -0.564 115.065 115.700 -0.118 0.000 2.615 6 S HA 0.737 5.206 4.470 -0.000 0.000 0.269 6 S C -0.771 173.782 174.600 -0.079 0.000 1.161 6 S CA 0.000 58.162 58.200 -0.063 0.000 0.817 6 S CB 2.308 65.493 63.200 -0.025 0.000 1.131 6 S HN 0.641 nan 8.310 nan 0.000 0.467 7 S N -0.349 115.321 115.700 -0.051 0.000 2.570 7 S HA 0.851 5.321 4.470 -0.000 0.000 0.270 7 S C -1.116 173.435 174.600 -0.082 0.000 1.149 7 S CA -0.408 57.724 58.200 -0.114 0.000 0.837 7 S CB 1.339 64.436 63.200 -0.172 0.000 1.124 7 S HN 1.809 nan 8.310 nan 0.000 0.465 8 T N -0.686 113.788 114.554 -0.133 0.000 2.965 8 T HA 0.672 5.022 4.350 -0.000 0.000 0.306 8 T C -3.311 171.225 174.700 -0.273 0.000 0.991 8 T CA -1.804 60.203 62.100 -0.156 0.000 1.001 8 T CB 1.048 69.868 68.868 -0.080 0.000 0.984 8 T HN 0.398 nan 8.240 nan 0.000 0.446 9 P HA 0.407 nan 4.420 nan 0.000 0.269 9 P C -0.154 176.993 177.300 -0.254 0.000 1.215 9 P CA -0.313 62.525 63.100 -0.436 0.000 0.780 9 P CB 0.343 31.498 31.700 -0.908 0.000 0.898 10 A N 1.550 124.298 122.820 -0.119 0.000 2.304 10 A HA 0.274 4.594 4.320 -0.000 0.000 0.271 10 A C 0.285 177.894 177.584 0.043 0.000 1.091 10 A CA -0.283 51.734 52.037 -0.034 0.000 0.812 10 A CB -0.242 18.747 19.000 -0.018 0.000 1.056 10 A HN 0.506 nan 8.150 nan 0.000 0.489 11 E N 0.351 120.590 120.200 0.066 0.000 2.493 11 E HA 0.334 4.684 4.350 -0.000 0.000 0.255 11 E C 1.201 177.861 176.600 0.100 0.000 0.999 11 E CA 1.620 58.086 56.400 0.109 0.000 0.934 11 E CB -0.375 29.378 29.700 0.088 0.000 0.940 11 E HN 1.670 nan 8.360 nan 0.000 0.473 12 G N 3.293 112.170 108.800 0.129 0.000 2.184 12 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.264 12 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.264 12 G C 0.307 175.270 174.900 0.104 0.000 0.975 12 G CA 0.573 45.733 45.100 0.100 0.000 0.642 12 G HN 1.100 nan 8.290 nan 0.000 0.536 13 S N -0.323 115.452 115.700 0.124 0.000 2.593 13 S HA 0.623 5.093 4.470 -0.000 0.000 0.269 13 S C -0.085 174.599 174.600 0.140 0.000 1.334 13 S CA 0.219 58.478 58.200 0.098 0.000 1.015 13 S CB 1.661 64.893 63.200 0.053 0.000 0.912 13 S HN 0.502 nan 8.310 nan 0.000 0.541 14 E N 0.275 120.535 120.200 0.100 0.000 2.266 14 E HA 0.707 5.057 4.350 -0.000 0.000 0.268 14 E C 0.043 176.692 176.600 0.081 0.000 0.879 14 E CA -1.051 55.416 56.400 0.111 0.000 0.762 14 E CB 2.127 31.877 29.700 0.083 0.000 1.199 14 E HN 0.953 nan 8.360 nan 0.000 0.422 15 G N 0.610 109.465 108.800 0.092 0.000 2.335 15 G HA2 0.476 4.436 3.960 -0.000 0.000 0.291 15 G HA3 0.476 4.436 3.960 -0.000 0.000 0.291 15 G C -1.337 173.599 174.900 0.061 0.000 1.261 15 G CA -0.295 44.839 45.100 0.056 0.000 0.871 15 G HN 0.599 nan 8.290 nan 0.000 0.491 16 A N -0.503 122.336 122.820 0.032 0.000 2.406 16 A HA 0.711 5.031 4.320 -0.000 0.000 0.243 16 A C 1.086 178.685 177.584 0.025 0.000 1.082 16 A CA 0.872 52.926 52.037 0.028 0.000 0.786 16 A CB -0.089 18.916 19.000 0.009 0.000 1.029 16 A HN 2.388 nan 8.150 nan 0.000 0.495 17 A N 2.613 125.449 122.820 0.027 0.000 2.524 17 A HA 0.502 4.822 4.320 -0.000 0.000 0.250 17 A C -1.708 175.857 177.584 -0.031 0.000 1.078 17 A CA -0.802 51.240 52.037 0.008 0.000 0.761 17 A CB -0.735 18.272 19.000 0.012 0.000 1.012 17 A HN 0.683 nan 8.150 nan 0.000 0.500 18 P HA 0.355 nan 4.420 nan 0.000 0.278 18 P C 0.674 177.931 177.300 -0.071 0.000 1.238 18 P CA 0.092 63.135 63.100 -0.096 0.000 0.794 18 P CB 1.470 33.064 31.700 -0.177 0.000 0.955 19 A N 3.206 125.991 122.820 -0.058 0.000 1.930 19 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 19 A C 0.957 178.513 177.584 -0.047 0.000 1.175 19 A CA 1.385 53.397 52.037 -0.042 0.000 0.627 19 A CB -0.497 18.483 19.000 -0.033 0.000 0.815 19 A HN 0.728 nan 8.150 nan 0.000 0.443 20 K N -1.508 118.854 120.400 -0.064 0.000 2.551 20 K HA 0.638 4.958 4.320 -0.000 0.000 0.269 20 K C -1.898 174.640 176.600 -0.104 0.000 0.949 20 K CA -0.850 55.397 56.287 -0.065 0.000 0.849 20 K CB 1.132 33.602 32.500 -0.049 0.000 1.411 20 K HN -0.045 nan 8.250 nan 0.000 0.432 21 I N 1.758 122.268 120.570 -0.101 0.000 2.331 21 I HA 0.207 4.377 4.170 -0.000 0.000 0.292 21 I C -0.432 175.601 176.117 -0.141 0.000 0.998 21 I CA -0.152 61.061 61.300 -0.145 0.000 1.267 21 I CB 1.461 39.404 38.000 -0.095 0.000 1.386 21 I HN 0.517 nan 8.210 nan 0.000 0.476 22 E N 6.856 126.934 120.200 -0.204 0.000 2.158 22 E HA 0.582 4.932 4.350 -0.000 0.000 0.271 22 E C -1.201 175.102 176.600 -0.495 0.000 0.911 22 E CA -0.659 55.550 56.400 -0.318 0.000 0.767 22 E CB 1.921 31.436 29.700 -0.309 0.000 1.120 22 E HN 0.422 nan 8.360 nan 0.000 0.405 23 L N 3.852 124.755 121.223 -0.533 0.000 2.313 23 L HA 0.400 4.740 4.340 -0.000 0.000 0.283 23 L C -0.389 175.973 176.870 -0.846 0.000 1.013 23 L CA -0.839 53.593 54.840 -0.680 0.000 0.816 23 L CB 0.983 42.705 42.059 -0.563 0.000 1.236 23 L HN 0.451 nan 8.230 nan 0.000 0.419 24 H N 3.948 122.666 119.070 -0.587 0.000 2.551 24 H HA 0.421 4.977 4.556 -0.000 0.000 0.321 24 H C -0.798 174.184 175.328 -0.576 0.000 1.028 24 H CA -0.387 55.423 56.048 -0.398 0.000 1.215 24 H CB 1.310 30.933 29.762 -0.231 0.000 1.414 24 H HN 0.308 nan 8.280 nan 0.000 0.480 25 F N 0.428 120.341 119.950 -0.061 0.000 2.509 25 F HA 0.109 4.636 4.527 -0.000 0.000 0.334 25 F C 1.784 177.563 175.800 -0.034 0.000 1.060 25 F CA -0.721 57.219 58.000 -0.101 0.000 0.997 25 F CB 1.240 40.153 39.000 -0.144 0.000 1.271 25 F HN 0.436 nan 8.300 nan 0.000 0.488 26 S N -1.529 114.283 115.700 0.186 0.000 2.562 26 S HA 0.127 4.597 4.470 -0.000 0.000 0.221 26 S C 0.117 174.773 174.600 0.093 0.000 0.975 26 S CA 0.159 58.422 58.200 0.106 0.000 0.918 26 S CB -0.289 62.969 63.200 0.096 0.000 0.772 26 S HN 0.705 nan 8.310 nan 0.000 0.531 27 E N 0.485 120.751 120.200 0.109 0.000 2.366 27 E HA 0.355 4.705 4.350 -0.000 0.000 0.278 27 E C -1.582 175.049 176.600 0.051 0.000 0.923 27 E CA -0.905 55.532 56.400 0.063 0.000 0.761 27 E CB 0.977 30.707 29.700 0.050 0.000 1.231 27 E HN 0.104 nan 8.360 nan 0.000 0.443 28 N N 2.267 120.985 118.700 0.029 0.000 2.412 28 N HA 0.110 4.850 4.740 -0.000 0.000 0.254 28 N C -0.670 174.837 175.510 -0.005 0.000 1.232 28 N CA 0.503 53.564 53.050 0.018 0.000 0.880 28 N CB 0.277 38.770 38.487 0.010 0.000 1.076 28 N HN 0.331 nan 8.380 nan 0.000 0.458 29 L N 1.147 122.359 121.223 -0.018 0.000 2.325 29 L HA 0.385 4.725 4.340 -0.000 0.000 0.279 29 L C -0.004 176.847 176.870 -0.031 0.000 1.054 29 L CA -1.138 53.671 54.840 -0.051 0.000 0.804 29 L CB 1.207 43.211 42.059 -0.092 0.000 1.200 29 L HN 0.125 nan 8.230 nan 0.000 0.436 30 V N 2.306 122.210 119.914 -0.017 0.000 2.356 30 V HA 0.010 4.129 4.120 -0.000 0.000 0.258 30 V C 1.216 177.262 176.094 -0.080 0.000 1.065 30 V CA 0.039 62.313 62.300 -0.043 0.000 0.935 30 V CB 0.569 32.399 31.823 0.013 0.000 1.061 30 V HN 0.930 nan 8.190 nan 0.000 0.484 31 T N 2.518 117.014 114.554 -0.096 0.000 2.699 31 T HA -0.303 4.046 4.350 -0.000 0.000 0.268 31 T C 1.826 176.454 174.700 -0.120 0.000 1.036 31 T CA 2.142 64.193 62.100 -0.083 0.000 1.147 31 T CB -0.110 68.715 68.868 -0.072 0.000 0.862 31 T HN 0.738 nan 8.240 nan 0.000 0.446 32 Q N -0.207 119.439 119.800 -0.257 0.000 2.135 32 Q HA -0.102 4.238 4.340 -0.000 0.000 0.204 32 Q C 1.504 177.337 176.000 -0.278 0.000 0.981 32 Q CA 1.605 57.181 55.803 -0.380 0.000 0.856 32 Q CB -0.168 28.138 28.738 -0.719 0.000 0.902 32 Q HN 0.676 nan 8.270 nan 0.000 0.425 33 F N -0.728 119.219 119.950 -0.004 0.000 2.731 33 F HA 0.240 4.767 4.527 -0.000 0.000 0.298 33 F C 0.799 176.600 175.800 0.001 0.000 1.106 33 F CA -0.931 57.068 58.000 -0.000 0.000 1.329 33 F CB 0.792 39.791 39.000 -0.003 0.000 1.100 33 F HN -0.167 nan 8.300 nan 0.000 0.592 34 S N 0.009 115.787 115.700 0.130 0.000 2.616 34 S HA 0.737 5.207 4.470 -0.000 0.000 0.277 34 S C 0.350 174.995 174.600 0.074 0.000 1.234 34 S CA -0.247 57.997 58.200 0.074 0.000 1.028 34 S CB 1.538 64.735 63.200 -0.006 0.000 0.988 34 S HN 0.349 nan 8.310 nan 0.000 0.522 35 G N -0.377 108.480 108.800 0.096 0.000 2.489 35 G HA2 0.720 4.680 3.960 -0.000 0.000 0.305 35 G HA3 0.720 4.680 3.960 -0.000 0.000 0.305 35 G C -1.941 173.054 174.900 0.158 0.000 1.311 35 G CA -0.046 45.118 45.100 0.107 0.000 0.813 35 G HN 1.058 nan 8.290 nan 0.000 0.480 36 A N -0.486 122.418 122.820 0.141 0.000 2.608 36 A HA 0.845 5.165 4.320 -0.000 0.000 0.292 36 A C -1.137 176.519 177.584 0.120 0.000 1.066 36 A CA -0.261 51.879 52.037 0.171 0.000 0.676 36 A CB 1.740 20.871 19.000 0.217 0.000 1.277 36 A HN 1.441 nan 8.150 nan 0.000 0.413 37 K N 0.673 121.142 120.400 0.115 0.000 2.371 37 K HA 0.775 5.094 4.320 -0.000 0.000 0.251 37 K C -1.640 175.026 176.600 0.109 0.000 0.934 37 K CA -0.740 55.603 56.287 0.092 0.000 0.798 37 K CB 2.125 34.663 32.500 0.064 0.000 1.204 37 K HN 0.594 nan 8.250 nan 0.000 0.427 38 L N 3.478 124.766 121.223 0.108 0.000 2.275 38 L HA 0.470 4.810 4.340 -0.000 0.000 0.288 38 L C -0.987 175.955 176.870 0.121 0.000 1.046 38 L CA -0.376 54.543 54.840 0.132 0.000 0.805 38 L CB 1.641 43.779 42.059 0.132 0.000 1.193 38 L HN 0.615 nan 8.230 nan 0.000 0.426 39 V N 3.612 123.598 119.914 0.120 0.000 2.709 39 V HA 0.551 4.671 4.120 -0.000 0.000 0.308 39 V C -0.326 175.796 176.094 0.046 0.000 1.062 39 V CA -0.910 61.434 62.300 0.073 0.000 0.901 39 V CB 1.705 33.539 31.823 0.018 0.000 1.003 39 V HN 0.982 nan 8.190 nan 0.000 0.425 40 M N 5.084 124.664 119.600 -0.034 0.000 2.162 40 M HA 0.343 4.823 4.480 -0.000 0.000 0.356 40 M C 0.968 177.117 176.300 -0.251 0.000 1.303 40 M CA 0.444 55.532 55.300 -0.353 0.000 1.116 40 M CB 1.658 34.023 32.600 -0.392 0.000 1.632 40 M HN 1.044 nan 8.290 nan 0.000 0.469 41 T N 1.535 115.910 114.554 -0.298 0.000 3.037 41 T HA 0.586 4.936 4.350 -0.000 0.000 0.251 41 T C 0.344 174.931 174.700 -0.188 0.000 1.079 41 T CA 0.227 62.203 62.100 -0.207 0.000 1.067 41 T CB 0.117 68.855 68.868 -0.216 0.000 0.948 41 T HN 0.765 nan 8.240 nan 0.000 0.496 42 A N 1.407 124.087 122.820 -0.234 0.000 2.599 42 A HA 0.709 5.029 4.320 -0.000 0.000 0.294 42 A C -1.101 176.386 177.584 -0.160 0.000 1.055 42 A CA -1.230 50.737 52.037 -0.117 0.000 0.683 42 A CB 1.166 20.139 19.000 -0.044 0.000 1.278 42 A HN 0.562 nan 8.150 nan 0.000 0.412 43 M N 0.780 120.335 119.600 -0.074 0.000 2.550 43 M HA 0.759 5.239 4.480 -0.000 0.000 0.292 43 M C -2.873 173.417 176.300 -0.016 0.000 1.221 43 M CA -2.045 53.218 55.300 -0.062 0.000 0.873 43 M CB 2.027 34.593 32.600 -0.056 0.000 1.727 43 M HN 0.359 nan 8.290 nan 0.000 0.459 44 P HA 0.134 nan 4.420 nan 0.000 0.266 44 P C 0.844 178.144 177.300 0.000 0.000 1.195 44 P CA 1.210 64.312 63.100 0.004 0.000 0.768 44 P CB 0.561 32.267 31.700 0.010 0.000 0.838 45 G N 1.341 110.140 108.800 -0.002 0.000 2.184 45 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.264 45 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.264 45 G C 0.031 174.920 174.900 -0.017 0.000 0.975 45 G CA 0.301 45.395 45.100 -0.009 0.000 0.642 45 G HN 0.533 nan 8.290 nan 0.000 0.536 46 M N 0.141 119.730 119.600 -0.019 0.000 2.593 46 M HA 0.434 4.914 4.480 -0.000 0.000 0.290 46 M C 0.144 176.419 176.300 -0.041 0.000 1.244 46 M CA -0.904 54.380 55.300 -0.027 0.000 0.857 46 M CB 2.080 34.669 32.600 -0.018 0.000 1.738 46 M HN 0.357 nan 8.290 nan 0.000 0.461 47 E N 0.830 120.993 120.200 -0.061 0.000 2.404 47 E HA 0.148 4.498 4.350 -0.000 0.000 0.261 47 E C -1.031 175.549 176.600 -0.034 0.000 1.074 47 E CA -0.283 56.048 56.400 -0.115 0.000 0.917 47 E CB 0.426 30.063 29.700 -0.105 0.000 0.965 47 E HN 0.603 nan 8.360 nan 0.000 0.433 48 H N 0.960 120.003 119.070 -0.045 0.000 3.034 48 H HA 0.118 4.674 4.556 -0.000 0.000 0.324 48 H C -0.499 174.798 175.328 -0.052 0.000 1.015 48 H CA 0.117 56.131 56.048 -0.056 0.000 1.429 48 H CB 0.632 30.363 29.762 -0.051 0.000 1.429 48 H HN 0.378 nan 8.280 nan 0.000 0.585 49 S N 3.847 119.585 115.700 0.063 0.000 2.614 49 S HA 0.207 4.677 4.470 -0.000 0.000 0.259 49 S C -2.850 171.738 174.600 -0.019 0.000 1.118 49 S CA -1.289 56.919 58.200 0.014 0.000 1.065 49 S CB 0.567 63.768 63.200 0.001 0.000 1.121 49 S HN 0.356 nan 8.310 nan 0.000 0.458 50 P HA 0.360 nan 4.420 nan 0.000 0.268 50 P C -0.657 176.628 177.300 -0.025 0.000 1.204 50 P CA -0.064 63.013 63.100 -0.038 0.000 0.768 50 P CB 0.350 32.032 31.700 -0.031 0.000 0.842 51 M N 0.496 120.080 119.600 -0.027 0.000 2.277 51 M HA 0.695 5.175 4.480 -0.000 0.000 0.282 51 M C -0.976 175.331 176.300 0.013 0.000 1.074 51 M CA -1.257 54.039 55.300 -0.007 0.000 0.954 51 M CB 2.279 34.874 32.600 -0.008 0.000 1.672 51 M HN 0.221 nan 8.290 nan 0.000 0.471 52 A N 2.924 125.757 122.820 0.023 0.000 2.567 52 A HA 0.467 4.787 4.320 -0.000 0.000 0.240 52 A C -0.057 177.562 177.584 0.057 0.000 1.053 52 A CA -0.138 51.923 52.037 0.040 0.000 0.755 52 A CB -0.039 18.981 19.000 0.034 0.000 0.978 52 A HN 0.718 nan 8.150 nan 0.000 0.507 53 V N 4.311 124.275 119.914 0.083 0.000 2.383 53 V HA 0.182 4.302 4.120 -0.000 0.000 0.275 53 V C 0.762 176.899 176.094 0.072 0.000 1.036 53 V CA -0.721 61.638 62.300 0.100 0.000 0.889 53 V CB 1.234 33.152 31.823 0.157 0.000 0.985 53 V HN 0.939 nan 8.190 nan 0.000 0.459 54 K N 3.827 124.262 120.400 0.058 0.000 2.402 54 K HA 0.378 4.698 4.320 -0.000 0.000 0.279 54 K C -0.115 176.510 176.600 0.042 0.000 1.082 54 K CA 0.347 56.661 56.287 0.044 0.000 1.080 54 K CB -0.067 32.455 32.500 0.037 0.000 0.899 54 K HN 0.930 nan 8.250 nan 0.000 0.469 55 A N 3.078 125.922 122.820 0.041 0.000 2.594 55 A HA 0.713 5.033 4.320 -0.000 0.000 0.295 55 A C -1.603 176.001 177.584 0.033 0.000 1.071 55 A CA -0.685 51.374 52.037 0.036 0.000 0.685 55 A CB 1.666 20.693 19.000 0.045 0.000 1.285 55 A HN 0.716 nan 8.150 nan 0.000 0.405 56 A N 0.148 122.984 122.820 0.026 0.000 2.324 56 A HA 0.762 5.082 4.320 -0.000 0.000 0.330 56 A C -0.627 176.973 177.584 0.026 0.000 1.165 56 A CA -0.537 51.515 52.037 0.024 0.000 0.813 56 A CB 1.220 20.230 19.000 0.016 0.000 1.197 56 A HN 2.076 nan 8.150 nan 0.000 0.484 57 V N 2.276 122.208 119.914 0.030 0.000 2.680 57 V HA 0.874 4.994 4.120 -0.000 0.000 0.309 57 V C -0.285 175.824 176.094 0.024 0.000 1.052 57 V CA 0.556 62.877 62.300 0.035 0.000 0.908 57 V CB 1.987 33.843 31.823 0.055 0.000 1.001 57 V HN 1.741 nan 8.190 nan 0.000 0.431 58 S N 3.632 119.344 115.700 0.020 0.000 2.611 58 S HA 0.715 5.184 4.470 -0.000 0.000 0.268 58 S C -0.131 174.475 174.600 0.009 0.000 1.156 58 S CA -0.320 57.886 58.200 0.010 0.000 0.817 58 S CB 0.926 64.128 63.200 0.003 0.000 1.122 58 S HN 1.536 nan 8.310 nan 0.000 0.466 59 G N -0.318 108.484 108.800 0.003 0.000 2.544 59 G HA2 0.499 4.459 3.960 -0.000 0.000 0.242 59 G HA3 0.499 4.459 3.960 -0.000 0.000 0.242 59 G C 0.545 175.447 174.900 0.004 0.000 1.247 59 G CA -0.094 45.009 45.100 0.005 0.000 0.840 59 G HN 1.038 nan 8.290 nan 0.000 0.578 60 G N -0.108 108.698 108.800 0.009 0.000 2.531 60 G HA2 0.423 4.383 3.960 -0.000 0.000 0.253 60 G HA3 0.423 4.383 3.960 -0.000 0.000 0.253 60 G C 1.265 176.173 174.900 0.012 0.000 1.439 60 G CA 0.229 45.334 45.100 0.008 0.000 1.056 60 G HN 0.964 nan 8.290 nan 0.000 0.555 61 G N -1.403 107.407 108.800 0.017 0.000 2.712 61 G HA2 0.093 4.053 3.960 -0.000 0.000 0.212 61 G HA3 0.093 4.053 3.960 -0.000 0.000 0.212 61 G C 0.286 175.198 174.900 0.019 0.000 1.142 61 G CA 0.508 45.617 45.100 0.014 0.000 0.789 61 G HN 0.475 nan 8.290 nan 0.000 0.535 62 D N -0.341 120.079 120.400 0.034 0.000 2.217 62 D HA 0.320 4.960 4.640 -0.000 0.000 0.243 62 D C -1.694 174.631 176.300 0.043 0.000 1.054 62 D CA -2.227 51.798 54.000 0.042 0.000 0.838 62 D CB 2.432 43.274 40.800 0.071 0.000 1.162 62 D HN -0.138 nan 8.370 nan 0.000 0.472 63 P HA -0.033 nan 4.420 nan 0.000 0.222 63 P C 0.484 177.814 177.300 0.049 0.000 1.147 63 P CA 1.008 64.125 63.100 0.028 0.000 0.790 63 P CB 0.303 32.013 31.700 0.017 0.000 0.780 64 K N -1.475 118.972 120.400 0.078 0.000 2.444 64 K HA 0.133 4.453 4.320 -0.000 0.000 0.193 64 K C 0.106 176.827 176.600 0.203 0.000 1.024 64 K CA 0.425 56.791 56.287 0.133 0.000 1.077 64 K CB 0.086 32.659 32.500 0.121 0.000 0.833 64 K HN 0.092 nan 8.250 nan 0.000 0.517 65 T N 1.350 115.988 114.554 0.139 0.000 2.807 65 T HA 0.366 4.716 4.350 -0.000 0.000 0.279 65 T C -0.816 173.921 174.700 0.061 0.000 0.993 65 T CA -0.562 61.587 62.100 0.082 0.000 0.970 65 T CB 1.724 70.633 68.868 0.067 0.000 0.950 65 T HN 0.052 nan 8.240 nan 0.000 0.441 66 M N 3.914 123.546 119.600 0.054 0.000 2.294 66 M HA 0.659 5.139 4.480 -0.000 0.000 0.335 66 M C -1.701 174.583 176.300 -0.025 0.000 1.079 66 M CA -0.684 54.653 55.300 0.060 0.000 0.982 66 M CB 0.998 33.709 32.600 0.185 0.000 1.651 66 M HN 0.327 nan 8.290 nan 0.000 0.437 67 V N 6.022 125.929 119.914 -0.012 0.000 2.448 67 V HA 0.494 4.614 4.120 -0.000 0.000 0.295 67 V C -0.804 175.288 176.094 -0.003 0.000 1.025 67 V CA -0.658 61.623 62.300 -0.031 0.000 0.859 67 V CB 1.749 33.555 31.823 -0.028 0.000 0.988 67 V HN 0.741 nan 8.190 nan 0.000 0.431 68 I N 3.660 124.227 120.570 -0.006 0.000 2.362 68 I HA 0.477 4.647 4.170 -0.000 0.000 0.289 68 I C 0.286 176.404 176.117 0.001 0.000 0.994 68 I CA 0.097 61.408 61.300 0.018 0.000 1.158 68 I CB 1.945 39.975 38.000 0.050 0.000 1.315 68 I HN 0.523 nan 8.210 nan 0.000 0.451 69 T N 7.273 121.830 114.554 0.005 0.000 2.842 69 T HA 0.413 4.763 4.350 -0.000 0.000 0.308 69 T C -2.548 172.155 174.700 0.004 0.000 1.041 69 T CA -1.440 60.658 62.100 -0.003 0.000 0.964 69 T CB 0.953 69.819 68.868 -0.004 0.000 0.972 69 T HN 0.190 nan 8.240 nan 0.000 0.460 70 P HA 0.205 nan 4.420 nan 0.000 0.268 70 P C 0.644 177.948 177.300 0.007 0.000 1.204 70 P CA -0.216 62.886 63.100 0.004 0.000 0.768 70 P CB 0.567 32.258 31.700 -0.015 0.000 0.842 71 A N 2.624 125.454 122.820 0.016 0.000 1.933 71 A HA -0.053 4.266 4.320 -0.000 0.000 0.218 71 A C 0.781 178.373 177.584 0.014 0.000 1.175 71 A CA 1.572 53.618 52.037 0.016 0.000 0.628 71 A CB -0.447 18.565 19.000 0.020 0.000 0.814 71 A HN 0.570 nan 8.150 nan 0.000 0.444 72 S N -0.911 114.799 115.700 0.017 0.000 2.599 72 S HA 0.567 5.037 4.470 -0.000 0.000 0.287 72 S C -2.961 171.647 174.600 0.013 0.000 1.105 72 S CA -1.211 56.999 58.200 0.017 0.000 0.899 72 S CB 1.413 64.627 63.200 0.024 0.000 1.100 72 S HN 0.051 nan 8.310 nan 0.000 0.482 73 P HA 0.070 nan 4.420 nan 0.000 0.263 73 P C -0.891 176.420 177.300 0.017 0.000 1.175 73 P CA 0.089 63.194 63.100 0.007 0.000 0.761 73 P CB 0.156 31.865 31.700 0.014 0.000 0.794 74 L N 2.924 124.141 121.223 -0.011 0.000 2.418 74 L HA 0.130 4.470 4.340 -0.000 0.000 0.274 74 L C 1.356 178.284 176.870 0.096 0.000 1.135 74 L CA -0.250 54.585 54.840 -0.009 0.000 0.870 74 L CB -0.069 41.838 42.059 -0.253 0.000 1.154 74 L HN 0.472 nan 8.230 nan 0.000 0.462 75 T N 0.629 115.291 114.554 0.179 0.000 2.828 75 T HA 0.488 4.838 4.350 -0.000 0.000 0.290 75 T C 0.493 175.327 174.700 0.224 0.000 1.019 75 T CA -0.840 61.355 62.100 0.159 0.000 1.031 75 T CB 1.204 70.144 68.868 0.120 0.000 1.001 75 T HN 0.656 nan 8.240 nan 0.000 0.531 76 A N 0.610 123.517 122.820 0.145 0.000 2.561 76 A HA 0.585 4.905 4.320 -0.000 0.000 0.234 76 A C 1.030 178.675 177.584 0.102 0.000 1.055 76 A CA 0.362 52.480 52.037 0.136 0.000 0.756 76 A CB -1.053 17.995 19.000 0.079 0.000 0.986 76 A HN 1.977 nan 8.150 nan 0.000 0.505 77 G N 0.017 108.866 108.800 0.082 0.000 2.359 77 G HA2 0.451 4.411 3.960 -0.000 0.000 0.293 77 G HA3 0.451 4.411 3.960 -0.000 0.000 0.293 77 G C -0.738 174.058 174.900 -0.174 0.000 1.300 77 G CA -0.204 44.832 45.100 -0.106 0.000 0.888 77 G HN 1.025 nan 8.290 nan 0.000 0.541 78 T N 0.589 114.927 114.554 -0.359 0.000 2.829 78 T HA 0.694 5.044 4.350 -0.000 0.000 0.282 78 T C -1.170 173.161 174.700 -0.615 0.000 0.990 78 T CA 0.091 61.986 62.100 -0.342 0.000 1.028 78 T CB 1.042 69.764 68.868 -0.243 0.000 0.951 78 T HN 0.413 nan 8.240 nan 0.000 0.460 79 Y N 1.507 121.510 120.300 -0.494 0.000 2.536 79 Y HA 0.592 5.142 4.550 -0.000 0.000 0.347 79 Y C 0.185 175.796 175.900 -0.482 0.000 1.000 79 Y CA -1.220 56.555 58.100 -0.541 0.000 1.051 79 Y CB 2.012 39.963 38.460 -0.848 0.000 1.259 79 Y HN 0.549 nan 8.280 nan 0.000 0.468 80 K N -0.059 120.293 120.400 -0.080 0.000 2.469 80 K HA 0.833 5.153 4.320 -0.000 0.000 0.254 80 K C -2.146 174.519 176.600 0.109 0.000 0.939 80 K CA -0.956 55.334 56.287 0.005 0.000 0.812 80 K CB 2.154 34.646 32.500 -0.012 0.000 1.301 80 K HN 0.362 nan 8.250 nan 0.000 0.433 81 V N 2.603 122.634 119.914 0.194 0.000 2.328 81 V HA 0.178 4.298 4.120 -0.000 0.000 0.278 81 V C -0.916 175.309 176.094 0.218 0.000 1.021 81 V CA -0.767 61.677 62.300 0.240 0.000 0.838 81 V CB 1.062 33.079 31.823 0.323 0.000 0.999 81 V HN 0.775 nan 8.190 nan 0.000 0.447 82 D N 6.224 126.699 120.400 0.126 0.000 2.365 82 D HA 0.215 4.855 4.640 -0.000 0.000 0.237 82 D C -0.117 176.244 176.300 0.103 0.000 1.190 82 D CA -0.014 53.996 54.000 0.017 0.000 0.867 82 D CB 0.914 41.703 40.800 -0.019 0.000 1.050 82 D HN 0.670 nan 8.370 nan 0.000 0.491 83 W N 1.495 122.859 121.300 0.107 0.000 2.578 83 W HA 0.621 5.281 4.660 -0.000 0.000 0.353 83 W C -0.576 175.997 176.519 0.089 0.000 1.088 83 W CA -1.074 56.348 57.345 0.129 0.000 1.235 83 W CB 1.100 30.706 29.460 0.243 0.000 1.362 83 W HN 0.043 nan 8.180 nan 0.000 0.592 84 R N 1.822 122.576 120.500 0.423 0.000 2.507 84 R HA 0.558 4.898 4.340 -0.000 0.000 0.298 84 R C -0.831 175.600 176.300 0.217 0.000 1.087 84 R CA -0.586 55.664 56.100 0.250 0.000 0.917 84 R CB 1.799 32.169 30.300 0.117 0.000 1.173 84 R HN 0.570 nan 8.270 nan 0.000 0.472 85 A N 2.802 125.747 122.820 0.209 0.000 2.288 85 A HA 0.646 4.966 4.320 -0.000 0.000 0.320 85 A C -0.452 177.125 177.584 -0.011 0.000 1.217 85 A CA -0.652 51.306 52.037 -0.131 0.000 0.840 85 A CB 1.200 19.836 19.000 -0.607 0.000 1.179 85 A HN 0.408 nan 8.150 nan 0.000 0.504 86 V N 2.845 122.751 119.914 -0.012 0.000 2.443 86 V HA 0.421 4.541 4.120 -0.000 0.000 0.293 86 V C 0.199 176.317 176.094 0.041 0.000 1.021 86 V CA -0.396 61.940 62.300 0.060 0.000 0.848 86 V CB 1.415 33.332 31.823 0.158 0.000 0.998 86 V HN 0.947 nan 8.190 nan 0.000 0.424 87 S N 2.184 117.899 115.700 0.025 0.000 2.730 87 S HA 0.475 4.945 4.470 -0.000 0.000 0.284 87 S C 0.339 174.955 174.600 0.026 0.000 1.153 87 S CA -0.606 57.602 58.200 0.013 0.000 0.995 87 S CB 1.469 64.665 63.200 -0.007 0.000 1.058 87 S HN 0.697 nan 8.310 nan 0.000 0.552 88 S N 2.147 117.856 115.700 0.015 0.000 2.533 88 S HA 0.109 4.579 4.470 -0.000 0.000 0.282 88 S C -0.164 174.420 174.600 -0.026 0.000 1.304 88 S CA -0.059 58.151 58.200 0.017 0.000 1.063 88 S CB -0.196 63.009 63.200 0.008 0.000 0.881 88 S HN 0.690 nan 8.310 nan 0.000 0.493 89 D N 1.196 121.578 120.400 -0.030 0.000 2.751 89 D HA -0.127 4.513 4.640 -0.000 0.000 0.233 89 D C -0.265 175.944 176.300 -0.152 0.000 1.149 89 D CA 1.232 55.182 54.000 -0.084 0.000 0.682 89 D CB -1.687 39.071 40.800 -0.070 0.000 1.068 89 D HN 0.497 nan 8.370 nan 0.000 0.429 90 T N -0.760 113.707 114.554 -0.144 0.000 2.900 90 T HA 0.360 4.710 4.350 -0.000 0.000 0.295 90 T C -0.114 174.516 174.700 -0.117 0.000 1.044 90 T CA -0.714 61.277 62.100 -0.182 0.000 0.995 90 T CB 1.457 70.252 68.868 -0.121 0.000 1.072 90 T HN 0.052 nan 8.240 nan 0.000 0.473 91 H N 1.884 121.002 119.070 0.080 0.000 2.848 91 H HA 0.244 4.800 4.556 -0.000 0.000 0.341 91 H C -2.121 173.262 175.328 0.092 0.000 1.060 91 H CA -0.989 55.110 56.048 0.084 0.000 1.444 91 H CB 0.070 29.906 29.762 0.123 0.000 1.446 91 H HN 0.249 nan 8.280 nan 0.000 0.583 92 P HA -0.067 nan 4.420 nan 0.000 0.265 92 P C -0.465 176.913 177.300 0.131 0.000 1.187 92 P CA 0.536 63.703 63.100 0.112 0.000 0.766 92 P CB 0.552 32.286 31.700 0.057 0.000 0.820 93 I N 2.187 122.850 120.570 0.153 0.000 2.474 93 I HA 0.392 4.562 4.170 -0.000 0.000 0.294 93 I C 0.692 176.877 176.117 0.114 0.000 1.005 93 I CA -0.351 61.051 61.300 0.170 0.000 1.113 93 I CB 1.738 39.922 38.000 0.307 0.000 1.289 93 I HN 0.356 nan 8.210 nan 0.000 0.436 94 T N 1.388 115.851 114.554 -0.153 0.000 2.916 94 T HA 0.940 5.290 4.350 -0.000 0.000 0.292 94 T C -0.297 173.782 174.700 -1.034 0.000 1.055 94 T CA -0.732 61.035 62.100 -0.554 0.000 1.009 94 T CB 2.665 71.346 68.868 -0.313 0.000 1.118 94 T HN 0.972 nan 8.240 nan 0.000 0.497 95 G N -0.200 107.553 108.800 -1.744 0.000 2.488 95 G HA2 0.584 4.544 3.960 -0.000 0.000 0.301 95 G HA3 0.584 4.544 3.960 -0.000 0.000 0.301 95 G C -1.570 172.680 174.900 -1.085 0.000 1.339 95 G CA -0.480 43.857 45.100 -1.272 0.000 0.803 95 G HN 1.008 nan 8.290 nan 0.000 0.482 96 S N -1.453 114.054 115.700 -0.322 0.000 2.541 96 S HA 0.718 5.188 4.470 -0.000 0.000 0.280 96 S C -1.031 173.696 174.600 0.211 0.000 1.112 96 S CA -0.489 57.685 58.200 -0.043 0.000 0.925 96 S CB 1.695 64.860 63.200 -0.057 0.000 1.067 96 S HN 1.061 nan 8.310 nan 0.000 0.479 97 V N 3.066 123.155 119.914 0.291 0.000 2.540 97 V HA 0.679 4.799 4.120 -0.000 0.000 0.302 97 V C 0.206 176.443 176.094 0.239 0.000 1.035 97 V CA -0.663 61.803 62.300 0.276 0.000 0.873 97 V CB 1.670 33.675 31.823 0.303 0.000 0.992 97 V HN 0.862 nan 8.190 nan 0.000 0.428 98 T N 5.025 119.695 114.554 0.194 0.000 2.863 98 T HA 0.867 5.217 4.350 -0.000 0.000 0.285 98 T C -1.048 173.782 174.700 0.217 0.000 1.009 98 T CA -0.329 61.840 62.100 0.115 0.000 0.989 98 T CB 0.834 69.716 68.868 0.023 0.000 1.004 98 T HN 0.699 nan 8.240 nan 0.000 0.455 99 F N 1.042 121.045 119.950 0.088 0.000 2.741 99 F HA 0.802 5.329 4.527 -0.000 0.000 0.313 99 F C -1.371 174.505 175.800 0.125 0.000 1.153 99 F CA -1.355 56.695 58.000 0.083 0.000 0.931 99 F CB 1.402 40.442 39.000 0.066 0.000 1.335 99 F HN 0.458 nan 8.300 nan 0.000 0.460 100 K N 1.236 121.831 120.400 0.325 0.000 2.316 100 K HA 0.745 5.064 4.320 -0.000 0.000 0.251 100 K C -1.868 174.935 176.600 0.338 0.000 0.934 100 K CA -0.977 55.438 56.287 0.214 0.000 0.802 100 K CB 2.429 35.002 32.500 0.122 0.000 1.171 100 K HN 0.641 nan 8.250 nan 0.000 0.426 101 V N 4.722 124.824 119.914 0.314 0.000 2.350 101 V HA 0.267 4.387 4.120 -0.000 0.000 0.276 101 V C -0.062 176.131 176.094 0.164 0.000 1.028 101 V CA -0.696 61.760 62.300 0.259 0.000 0.860 101 V CB 1.079 33.080 31.823 0.297 0.000 0.990 101 V HN 0.732 nan 8.190 nan 0.000 0.453 102 K N 0.000 120.472 120.400 0.119 0.000 2.780 102 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 102 K CA 0.000 56.336 56.287 0.082 0.000 0.838 102 K CB 0.000 32.539 32.500 0.064 0.000 1.064 102 K HN 0.000 nan 8.250 nan 0.000 0.543