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 1b2z_1_A DATA FIRST_RESID 3 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYITKSEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADINYTSGF RNSDRILYSS NWLIYKTTDH DATA SEQUENCE YQTFTKIR 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.038 176.094 -0.094 0.000 1.182 3 V CA 0.000 62.245 62.300 -0.091 0.000 1.235 3 V CB 0.000 31.781 31.823 -0.070 0.000 1.184 4 I N 4.836 125.334 120.570 -0.119 0.000 2.260 4 I HA 0.404 4.574 4.170 0.000 0.000 0.297 4 I C 0.656 176.729 176.117 -0.075 0.000 1.143 4 I CA 0.560 61.796 61.300 -0.105 0.000 1.271 4 I CB 0.207 38.103 38.000 -0.174 0.000 1.461 4 I HN 0.731 nan 8.210 nan 0.000 0.530 5 N N 3.027 121.693 118.700 -0.057 0.000 2.142 5 N HA 0.004 4.744 4.740 0.000 0.000 0.233 5 N C 0.099 175.568 175.510 -0.069 0.000 1.335 5 N CA -0.339 52.691 53.050 -0.034 0.000 0.837 5 N CB 0.186 38.613 38.487 -0.101 0.000 1.238 5 N HN 0.431 nan 8.380 nan 0.000 0.501 6 T N -2.944 111.575 114.554 -0.057 0.000 2.881 6 T HA 0.445 4.795 4.350 0.000 0.000 0.278 6 T C 0.980 175.645 174.700 -0.058 0.000 0.982 6 T CA -0.544 61.514 62.100 -0.069 0.000 0.989 6 T CB 0.585 69.461 68.868 0.014 0.000 1.058 6 T HN -0.136 nan 8.240 nan 0.000 0.529 7 F N 0.674 120.646 119.950 0.037 0.000 2.095 7 F HA -0.036 4.491 4.527 0.000 0.000 0.298 7 F C 2.417 178.239 175.800 0.036 0.000 1.104 7 F CA 1.643 59.667 58.000 0.040 0.000 1.232 7 F CB -0.459 38.560 39.000 0.032 0.000 0.987 7 F HN 0.583 nan 8.300 nan 0.000 0.475 8 D N -0.543 119.985 120.400 0.213 0.000 2.149 8 D HA -0.077 4.563 4.640 0.000 0.000 0.201 8 D C 2.512 178.869 176.300 0.095 0.000 0.972 8 D CA 1.400 55.478 54.000 0.129 0.000 0.835 8 D CB -0.844 40.013 40.800 0.095 0.000 0.966 8 D HN 0.340 nan 8.370 nan 0.000 0.476 9 G N 0.740 109.585 108.800 0.076 0.000 2.402 9 G HA2 -0.169 3.791 3.960 0.000 0.000 0.216 9 G HA3 -0.169 3.791 3.960 0.000 0.000 0.216 9 G C 1.842 176.783 174.900 0.069 0.000 1.162 9 G CA 0.532 45.669 45.100 0.061 0.000 0.777 9 G HN 0.217 nan 8.290 nan 0.000 0.539 10 V N 1.301 121.241 119.914 0.044 0.000 2.488 10 V HA 0.005 4.125 4.120 0.000 0.000 0.246 10 V C 3.262 179.383 176.094 0.046 0.000 1.046 10 V CA 1.663 63.970 62.300 0.012 0.000 1.053 10 V CB -0.558 31.240 31.823 -0.041 0.000 0.679 10 V HN 0.454 nan 8.190 nan 0.000 0.458 11 A N 0.266 123.139 122.820 0.088 0.000 1.883 11 A HA -0.265 4.056 4.320 0.000 0.000 0.217 11 A C 1.979 179.602 177.584 0.065 0.000 1.186 11 A CA 2.177 54.274 52.037 0.100 0.000 0.624 11 A CB -0.634 18.445 19.000 0.130 0.000 0.822 11 A HN 0.530 nan 8.150 nan 0.000 0.444 12 D N -2.029 118.413 120.400 0.069 0.000 2.178 12 D HA -0.111 4.529 4.640 0.000 0.000 0.202 12 D C 1.636 177.960 176.300 0.039 0.000 0.974 12 D CA 1.204 55.228 54.000 0.039 0.000 0.841 12 D CB -0.372 40.458 40.800 0.051 0.000 0.953 12 D HN 0.603 nan 8.370 nan 0.000 0.478 13 Y N 1.289 121.567 120.300 -0.036 0.000 2.200 13 Y HA -0.086 4.465 4.550 0.000 0.000 0.290 13 Y C 2.206 178.026 175.900 -0.134 0.000 1.137 13 Y CA 1.047 59.135 58.100 -0.020 0.000 1.163 13 Y CB -0.272 38.123 38.460 -0.108 0.000 0.988 13 Y HN -0.116 nan 8.280 nan 0.000 0.518 14 L N -0.245 120.965 121.223 -0.023 0.000 2.017 14 L HA -0.288 4.052 4.340 0.000 0.000 0.208 14 L C 2.486 178.962 176.870 -0.657 0.000 1.073 14 L CA 1.747 56.411 54.840 -0.293 0.000 0.745 14 L CB -0.598 41.378 42.059 -0.139 0.000 0.894 14 L HN 0.262 nan 8.230 nan 0.000 0.432 15 Q N -1.104 118.467 119.800 -0.381 0.000 2.224 15 Q HA -0.135 4.206 4.340 0.000 0.000 0.203 15 Q C 2.054 177.632 176.000 -0.703 0.000 0.970 15 Q CA 1.750 57.294 55.803 -0.431 0.000 0.865 15 Q CB -0.027 28.640 28.738 -0.118 0.000 0.922 15 Q HN 0.542 nan 8.270 nan 0.000 0.445 16 T N -0.361 113.822 114.554 -0.618 0.000 2.755 16 T HA -0.066 4.284 4.350 0.000 0.000 0.251 16 T C 1.325 175.430 174.700 -0.991 0.000 1.044 16 T CA 0.881 62.561 62.100 -0.700 0.000 1.154 16 T CB -0.369 68.201 68.868 -0.497 0.000 0.866 16 T HN 0.242 nan 8.240 nan 0.000 0.416 17 Y N 0.675 120.467 120.300 -0.847 0.000 2.516 17 Y HA 0.094 4.644 4.550 0.000 0.000 0.291 17 Y C 0.755 176.316 175.900 -0.566 0.000 1.131 17 Y CA 0.269 57.955 58.100 -0.691 0.000 1.281 17 Y CB -0.689 37.234 38.460 -0.895 0.000 1.013 17 Y HN 0.456 nan 8.280 nan 0.000 0.554 18 H N -0.120 118.597 119.070 -0.588 0.000 2.770 18 H HA -0.199 4.357 4.556 0.000 0.000 0.309 18 H C -0.250 174.896 175.328 -0.304 0.000 1.206 18 H CA 0.765 56.253 56.048 -0.933 0.000 1.147 18 H CB -1.737 27.730 29.762 -0.492 0.000 1.422 18 H HN 0.453 nan 8.280 nan 0.000 0.420 19 K N -1.290 119.045 120.400 -0.108 0.000 2.660 19 K HA 0.467 4.787 4.320 0.000 0.000 0.285 19 K C -1.333 175.351 176.600 0.139 0.000 0.997 19 K CA -1.128 55.245 56.287 0.144 0.000 0.861 19 K CB 1.295 33.910 32.500 0.193 0.000 1.469 19 K HN 0.025 nan 8.250 nan 0.000 0.395 20 L N 2.116 123.370 121.223 0.051 0.000 2.417 20 L HA 0.383 4.723 4.340 0.000 0.000 0.268 20 L C -1.798 175.006 176.870 -0.110 0.000 1.158 20 L CA -1.878 52.892 54.840 -0.117 0.000 0.819 20 L CB 0.490 42.421 42.059 -0.212 0.000 1.112 20 L HN 0.607 nan 8.230 nan 0.000 0.458 21 P HA -0.029 nan 4.420 nan 0.000 0.271 21 P C -0.350 176.863 177.300 -0.145 0.000 1.238 21 P CA -0.210 62.488 63.100 -0.670 0.000 0.794 21 P CB 0.516 31.709 31.700 -0.846 0.000 0.959 22 D N -0.035 120.278 120.400 -0.144 0.000 2.263 22 D HA -0.138 4.502 4.640 0.000 0.000 0.208 22 D C 1.367 177.623 176.300 -0.074 0.000 0.971 22 D CA 1.033 54.996 54.000 -0.062 0.000 0.867 22 D CB -0.669 40.096 40.800 -0.060 0.000 0.929 22 D HN 0.512 nan 8.370 nan 0.000 0.492 23 N N -0.015 118.597 118.700 -0.147 0.000 2.521 23 N HA -0.160 4.580 4.740 0.000 0.000 0.188 23 N C -0.239 175.052 175.510 -0.364 0.000 1.146 23 N CA 0.075 52.974 53.050 -0.251 0.000 0.893 23 N CB -0.274 38.013 38.487 -0.332 0.000 0.975 23 N HN 0.175 nan 8.380 nan 0.000 0.451 24 Y N 1.351 121.592 120.300 -0.099 0.000 2.334 24 Y HA 0.515 5.065 4.550 0.000 0.000 0.328 24 Y C 0.733 176.601 175.900 -0.052 0.000 1.130 24 Y CA -1.013 57.041 58.100 -0.077 0.000 1.163 24 Y CB 1.292 39.716 38.460 -0.060 0.000 1.207 24 Y HN -0.027 nan 8.280 nan 0.000 0.471 25 I N -0.888 119.733 120.570 0.085 0.000 2.865 25 I HA 0.645 4.816 4.170 0.000 0.000 0.302 25 I C -0.084 176.057 176.117 0.040 0.000 1.140 25 I CA -1.149 60.176 61.300 0.041 0.000 1.021 25 I CB 2.188 40.178 38.000 -0.017 0.000 1.233 25 I HN 0.565 nan 8.210 nan 0.000 0.427 26 T N 0.547 115.131 114.554 0.051 0.000 2.726 26 T HA 0.280 4.630 4.350 0.000 0.000 0.294 26 T C 0.810 175.525 174.700 0.024 0.000 1.013 26 T CA -0.217 61.916 62.100 0.055 0.000 0.996 26 T CB 0.986 69.898 68.868 0.072 0.000 1.016 26 T HN 0.814 nan 8.240 nan 0.000 0.529 27 K N 0.065 120.498 120.400 0.055 0.000 2.057 27 K HA -0.091 4.229 4.320 0.000 0.000 0.207 27 K C 2.705 179.421 176.600 0.193 0.000 1.049 27 K CA 1.374 57.729 56.287 0.114 0.000 0.931 27 K CB -0.463 32.172 32.500 0.224 0.000 0.714 27 K HN 0.628 nan 8.250 nan 0.000 0.440 28 S N 1.139 116.922 115.700 0.139 0.000 2.383 28 S HA -0.158 4.312 4.470 0.000 0.000 0.227 28 S C 1.726 176.392 174.600 0.110 0.000 1.026 28 S CA 1.269 59.544 58.200 0.125 0.000 0.981 28 S CB -0.044 63.209 63.200 0.089 0.000 0.818 28 S HN 0.256 nan 8.310 nan 0.000 0.472 29 E N 0.832 121.083 120.200 0.085 0.000 2.072 29 E HA -0.032 4.318 4.350 0.000 0.000 0.191 29 E C 2.452 179.098 176.600 0.076 0.000 0.985 29 E CA 0.997 57.437 56.400 0.066 0.000 0.801 29 E CB -0.344 29.383 29.700 0.045 0.000 0.750 29 E HN 0.638 nan 8.360 nan 0.000 0.452 30 A N 1.345 124.210 122.820 0.076 0.000 1.858 30 A HA -0.289 4.031 4.320 0.000 0.000 0.216 30 A C 2.098 179.839 177.584 0.261 0.000 1.190 30 A CA 1.619 53.715 52.037 0.097 0.000 0.617 30 A CB -0.594 18.354 19.000 -0.087 0.000 0.827 30 A HN 0.170 nan 8.150 nan 0.000 0.443 31 Q N -0.765 119.241 119.800 0.342 0.000 2.077 31 Q HA -0.180 4.160 4.340 0.000 0.000 0.206 31 Q C 2.394 178.480 176.000 0.144 0.000 0.989 31 Q CA 1.641 57.605 55.803 0.267 0.000 0.853 31 Q CB -0.427 28.437 28.738 0.210 0.000 0.907 31 Q HN 0.698 nan 8.270 nan 0.000 0.418 32 A N 0.509 123.397 122.820 0.113 0.000 1.972 32 A HA -0.135 4.185 4.320 0.000 0.000 0.219 32 A C 1.923 179.548 177.584 0.068 0.000 1.169 32 A CA 1.037 53.119 52.037 0.074 0.000 0.635 32 A CB -0.486 18.551 19.000 0.061 0.000 0.810 32 A HN 0.313 nan 8.150 nan 0.000 0.446 33 L N -1.727 119.545 121.223 0.082 0.000 2.478 33 L HA 0.146 4.486 4.340 0.000 0.000 0.223 33 L C 1.648 178.566 176.870 0.080 0.000 1.140 33 L CA 0.701 55.583 54.840 0.070 0.000 0.842 33 L CB -0.021 42.076 42.059 0.063 0.000 0.953 33 L HN 0.597 nan 8.230 nan 0.000 0.452 34 G N -1.787 107.074 108.800 0.103 0.000 2.183 34 G HA2 -0.255 3.705 3.960 0.000 0.000 0.168 34 G HA3 -0.255 3.705 3.960 0.000 0.000 0.168 34 G C -0.284 174.692 174.900 0.127 0.000 1.008 34 G CA -0.503 44.648 45.100 0.085 0.000 0.677 34 G HN 0.220 nan 8.290 nan 0.000 0.498 35 W N 1.951 123.246 121.300 -0.009 0.000 2.381 35 W HA 0.534 5.194 4.660 0.000 0.000 0.321 35 W C -0.305 176.210 176.519 -0.007 0.000 1.407 35 W CA -0.537 56.799 57.345 -0.016 0.000 1.274 35 W CB 0.881 30.327 29.460 -0.022 0.000 1.310 35 W HN 0.249 nan 8.180 nan 0.000 0.551 36 V N 9.618 129.241 119.914 -0.485 0.000 2.325 36 V HA 0.286 4.407 4.120 0.000 0.000 0.280 36 V C 1.143 176.784 176.094 -0.756 0.000 1.016 36 V CA -0.055 61.909 62.300 -0.560 0.000 0.818 36 V CB 0.234 31.915 31.823 -0.236 0.000 1.019 36 V HN 0.884 nan 8.190 nan 0.000 0.434 37 A N 3.703 125.835 122.820 -1.145 0.000 1.927 37 A HA -0.169 4.151 4.320 0.000 0.000 0.220 37 A C 2.284 179.850 177.584 -0.031 0.000 1.185 37 A CA 2.649 54.327 52.037 -0.598 0.000 0.639 37 A CB -0.404 18.337 19.000 -0.432 0.000 0.820 37 A HN 0.694 nan 8.150 nan 0.000 0.451 38 S N -0.701 114.983 115.700 -0.028 0.000 2.442 38 S HA -0.101 4.369 4.470 0.000 0.000 0.236 38 S C 1.683 176.415 174.600 0.219 0.000 1.007 38 S CA 1.543 59.839 58.200 0.160 0.000 0.965 38 S CB -0.143 63.080 63.200 0.038 0.000 0.773 38 S HN 0.655 nan 8.310 nan 0.000 0.504 39 K N 0.204 120.601 120.400 -0.005 0.000 2.361 39 K HA 0.188 4.508 4.320 0.000 0.000 0.194 39 K C 1.093 177.452 176.600 -0.402 0.000 1.032 39 K CA 0.351 56.581 56.287 -0.096 0.000 1.048 39 K CB 0.192 32.640 32.500 -0.085 0.000 0.842 39 K HN 0.324 nan 8.250 nan 0.000 0.526 40 G N 3.514 111.942 108.800 -0.620 0.000 2.356 40 G HA2 -0.270 3.691 3.960 0.000 0.000 0.296 40 G HA3 -0.270 3.691 3.960 0.000 0.000 0.296 40 G C 0.140 174.875 174.900 -0.274 0.000 1.022 40 G CA 0.776 45.372 45.100 -0.840 0.000 0.961 40 G HN 0.517 nan 8.290 nan 0.000 0.510 41 N N -0.617 118.065 118.700 -0.029 0.000 2.235 41 N HA 0.188 4.928 4.740 0.000 0.000 0.209 41 N C 1.724 177.338 175.510 0.172 0.000 1.122 41 N CA 0.263 53.343 53.050 0.051 0.000 0.845 41 N CB 0.073 38.577 38.487 0.030 0.000 1.004 41 N HN 0.401 nan 8.380 nan 0.000 0.499 42 L N 1.256 122.646 121.223 0.278 0.000 2.010 42 L HA -0.159 4.181 4.340 0.000 0.000 0.219 42 L C 2.245 179.172 176.870 0.095 0.000 1.077 42 L CA 2.198 57.108 54.840 0.116 0.000 0.773 42 L CB -1.134 40.783 42.059 -0.237 0.000 0.892 42 L HN 0.298 nan 8.230 nan 0.000 0.436 43 A N -1.380 121.531 122.820 0.152 0.000 2.019 43 A HA -0.208 4.112 4.320 0.000 0.000 0.219 43 A C 1.970 179.578 177.584 0.040 0.000 1.164 43 A CA 1.846 53.937 52.037 0.091 0.000 0.644 43 A CB -0.711 18.317 19.000 0.047 0.000 0.805 43 A HN 0.632 nan 8.150 nan 0.000 0.449 44 D N -0.420 120.006 120.400 0.044 0.000 2.137 44 D HA -0.084 4.556 4.640 0.000 0.000 0.202 44 D C 2.127 178.446 176.300 0.032 0.000 0.970 44 D CA 1.884 55.901 54.000 0.028 0.000 0.837 44 D CB -0.207 40.606 40.800 0.022 0.000 0.981 44 D HN 0.488 nan 8.370 nan 0.000 0.475 45 V N -1.688 118.258 119.914 0.053 0.000 3.235 45 V HA 0.451 4.571 4.120 0.000 0.000 0.259 45 V C 0.802 176.917 176.094 0.035 0.000 1.133 45 V CA 0.735 63.066 62.300 0.052 0.000 1.128 45 V CB 0.029 31.904 31.823 0.086 0.000 0.757 45 V HN 0.076 nan 8.190 nan 0.000 0.469 46 A N 0.993 123.826 122.820 0.021 0.000 3.300 46 A HA 0.708 5.028 4.320 0.000 0.000 0.300 46 A C -2.918 174.656 177.584 -0.017 0.000 1.099 46 A CA -1.186 50.847 52.037 -0.007 0.000 0.846 46 A CB 0.117 19.098 19.000 -0.031 0.000 1.255 46 A HN 0.345 nan 8.150 nan 0.000 0.519 47 P HA 0.214 nan 4.420 nan 0.000 0.258 47 P C 1.263 178.539 177.300 -0.039 0.000 1.172 47 P CA 2.360 65.448 63.100 -0.020 0.000 0.762 47 P CB 0.564 32.252 31.700 -0.020 0.000 0.764 48 G N 1.788 110.561 108.800 -0.045 0.000 2.184 48 G HA2 -0.228 3.732 3.960 0.000 0.000 0.264 48 G HA3 -0.228 3.732 3.960 0.000 0.000 0.264 48 G C 0.176 175.010 174.900 -0.110 0.000 0.975 48 G CA -0.034 45.020 45.100 -0.076 0.000 0.642 48 G HN 0.487 nan 8.290 nan 0.000 0.536 49 K N 0.718 121.058 120.400 -0.100 0.000 2.098 49 K HA 0.742 5.062 4.320 0.000 0.000 0.261 49 K C 0.068 176.553 176.600 -0.192 0.000 0.987 49 K CA -0.253 55.930 56.287 -0.173 0.000 0.916 49 K CB 1.629 34.043 32.500 -0.144 0.000 1.039 49 K HN 0.184 nan 8.250 nan 0.000 0.455 50 S N 1.093 116.578 115.700 -0.358 0.000 2.600 50 S HA 0.510 4.980 4.470 0.000 0.000 0.300 50 S C 0.016 174.449 174.600 -0.277 0.000 1.087 50 S CA -0.883 57.098 58.200 -0.365 0.000 0.965 50 S CB 1.185 64.151 63.200 -0.390 0.000 1.089 50 S HN 0.305 nan 8.310 nan 0.000 0.496 51 I N 2.194 122.595 120.570 -0.282 0.000 2.529 51 I HA 0.573 4.743 4.170 0.000 0.000 0.284 51 I C 0.881 177.084 176.117 0.143 0.000 1.082 51 I CA 0.525 61.728 61.300 -0.161 0.000 1.406 51 I CB 0.020 37.827 38.000 -0.320 0.000 1.405 51 I HN 0.855 nan 8.210 nan 0.000 0.548 52 G N 2.469 111.385 108.800 0.193 0.000 2.556 52 G HA2 0.508 4.468 3.960 0.000 0.000 0.294 52 G HA3 0.508 4.468 3.960 0.000 0.000 0.294 52 G C -0.055 174.934 174.900 0.149 0.000 1.516 52 G CA 0.154 45.367 45.100 0.188 0.000 0.824 52 G HN 0.963 nan 8.290 nan 0.000 0.535 53 G N -0.115 108.783 108.800 0.163 0.000 2.231 53 G HA2 -0.182 3.778 3.960 0.000 0.000 0.206 53 G HA3 -0.182 3.778 3.960 0.000 0.000 0.206 53 G C -0.072 174.905 174.900 0.129 0.000 0.996 53 G CA 0.337 45.551 45.100 0.191 0.000 0.645 53 G HN 0.831 nan 8.290 nan 0.000 0.498 54 D N 0.897 121.363 120.400 0.109 0.000 2.341 54 D HA 0.390 5.030 4.640 0.000 0.000 0.245 54 D C 1.068 177.411 176.300 0.072 0.000 1.106 54 D CA -0.051 54.003 54.000 0.090 0.000 0.905 54 D CB 1.268 42.130 40.800 0.104 0.000 1.202 54 D HN 0.319 nan 8.370 nan 0.000 0.426 55 I N 1.515 122.118 120.570 0.054 0.000 2.648 55 I HA -0.059 4.111 4.170 0.000 0.000 0.284 55 I C 0.316 176.503 176.117 0.115 0.000 1.153 55 I CA 0.082 61.410 61.300 0.047 0.000 1.426 55 I CB 0.229 38.236 38.000 0.013 0.000 1.381 55 I HN 0.191 nan 8.210 nan 0.000 0.571 56 F N 5.874 125.811 119.950 -0.021 0.000 2.404 56 F HA 0.239 4.766 4.527 0.000 0.000 0.354 56 F C 1.376 177.159 175.800 -0.028 0.000 1.122 56 F CA -0.637 57.342 58.000 -0.035 0.000 1.080 56 F CB 1.333 40.315 39.000 -0.030 0.000 1.131 56 F HN 0.614 nan 8.300 nan 0.000 0.471 57 S N 3.653 118.960 115.700 -0.655 0.000 2.359 57 S HA -0.218 4.252 4.470 0.000 0.000 0.224 57 S C 1.057 175.338 174.600 -0.531 0.000 1.035 57 S CA 1.324 59.233 58.200 -0.486 0.000 1.018 57 S CB -0.651 62.310 63.200 -0.397 0.000 0.876 57 S HN 0.901 nan 8.310 nan 0.000 0.448 58 N N 0.939 119.020 118.700 -1.032 0.000 2.758 58 N HA -0.166 4.574 4.740 0.000 0.000 0.248 58 N C 0.336 175.679 175.510 -0.277 0.000 1.076 58 N CA 0.758 53.492 53.050 -0.526 0.000 0.696 58 N CB -1.621 36.736 38.487 -0.218 0.000 0.979 58 N HN 0.646 nan 8.380 nan 0.000 0.550 59 R N -0.029 120.296 120.500 -0.291 0.000 2.307 59 R HA 0.032 4.372 4.340 0.000 0.000 0.199 59 R C 0.826 177.069 176.300 -0.095 0.000 1.000 59 R CA 0.989 56.993 56.100 -0.160 0.000 1.023 59 R CB 0.098 30.306 30.300 -0.153 0.000 0.908 59 R HN 0.521 nan 8.270 nan 0.000 0.473 60 E N -0.419 119.736 120.200 -0.075 0.000 2.479 60 E HA 0.067 4.417 4.350 0.000 0.000 0.193 60 E C 0.754 177.350 176.600 -0.007 0.000 1.049 60 E CA 0.219 56.611 56.400 -0.014 0.000 0.870 60 E CB 0.667 30.391 29.700 0.040 0.000 0.944 60 E HN 0.425 nan 8.360 nan 0.000 0.492 61 G N 2.233 111.012 108.800 -0.034 0.000 2.187 61 G HA2 -0.391 3.569 3.960 0.000 0.000 0.261 61 G HA3 -0.391 3.569 3.960 0.000 0.000 0.261 61 G C 0.865 175.742 174.900 -0.038 0.000 1.000 61 G CA 1.098 46.176 45.100 -0.036 0.000 0.718 61 G HN 0.275 nan 8.290 nan 0.000 0.519 62 K N -0.911 119.479 120.400 -0.016 0.000 2.057 62 K HA 0.166 4.486 4.320 0.000 0.000 0.206 62 K C 1.390 177.888 176.600 -0.170 0.000 1.050 62 K CA 0.635 56.933 56.287 0.019 0.000 0.935 62 K CB 0.028 32.674 32.500 0.243 0.000 0.715 62 K HN 0.452 nan 8.250 nan 0.000 0.439 63 L N 2.384 123.352 121.223 -0.425 0.000 2.375 63 L HA 0.236 4.577 4.340 0.000 0.000 0.271 63 L C -2.238 174.402 176.870 -0.382 0.000 1.107 63 L CA -2.546 51.819 54.840 -0.792 0.000 0.806 63 L CB 0.523 41.649 42.059 -1.555 0.000 1.146 63 L HN -0.092 nan 8.230 nan 0.000 0.447 64 P HA 0.062 nan 4.420 nan 0.000 0.265 64 P C -0.220 177.211 177.300 0.217 0.000 1.193 64 P CA -0.076 63.055 63.100 0.052 0.000 0.765 64 P CB 0.562 32.347 31.700 0.142 0.000 0.823 65 G N 1.861 110.740 108.800 0.132 0.000 2.461 65 G HA2 0.675 4.635 3.960 0.000 0.000 0.329 65 G HA3 0.675 4.635 3.960 0.000 0.000 0.329 65 G C -1.047 173.897 174.900 0.072 0.000 1.170 65 G CA -0.483 44.694 45.100 0.128 0.000 0.935 65 G HN 0.600 nan 8.290 nan 0.000 0.492 66 K N -0.528 119.890 120.400 0.031 0.000 2.653 66 K HA 0.240 4.560 4.320 0.000 0.000 0.274 66 K C -0.839 175.741 176.600 -0.034 0.000 0.974 66 K CA -0.623 55.659 56.287 -0.008 0.000 0.868 66 K CB 1.006 33.492 32.500 -0.024 0.000 1.408 66 K HN 0.559 nan 8.250 nan 0.000 0.397 67 S N 1.108 116.789 115.700 -0.033 0.000 2.516 67 S HA 0.381 4.851 4.470 0.000 0.000 0.282 67 S C 1.038 175.602 174.600 -0.060 0.000 1.286 67 S CA 0.493 58.670 58.200 -0.039 0.000 1.066 67 S CB 0.807 63.989 63.200 -0.029 0.000 0.884 67 S HN 1.084 nan 8.310 nan 0.000 0.491 68 G N 2.172 110.932 108.800 -0.067 0.000 2.159 68 G HA2 -0.297 3.663 3.960 0.000 0.000 0.256 68 G HA3 -0.297 3.663 3.960 0.000 0.000 0.256 68 G C 0.057 174.878 174.900 -0.132 0.000 0.977 68 G CA 0.220 45.269 45.100 -0.085 0.000 0.652 68 G HN 0.820 nan 8.290 nan 0.000 0.531 69 R N 0.893 121.303 120.500 -0.151 0.000 2.234 69 R HA 0.527 4.867 4.340 0.000 0.000 0.324 69 R C -0.579 175.557 176.300 -0.272 0.000 1.054 69 R CA 0.203 56.148 56.100 -0.259 0.000 0.912 69 R CB 0.452 30.585 30.300 -0.278 0.000 1.030 69 R HN 0.097 nan 8.270 nan 0.000 0.455 70 T N 4.486 118.828 114.554 -0.353 0.000 2.797 70 T HA 0.294 4.644 4.350 0.000 0.000 0.279 70 T C -1.050 173.410 174.700 -0.400 0.000 0.991 70 T CA -0.363 61.573 62.100 -0.273 0.000 0.979 70 T CB 0.659 69.414 68.868 -0.188 0.000 0.943 70 T HN 0.509 nan 8.240 nan 0.000 0.444 71 W N 2.215 123.428 121.300 -0.144 0.000 2.469 71 W HA 0.623 5.284 4.660 0.000 0.000 0.320 71 W C 0.653 177.050 176.519 -0.203 0.000 1.086 71 W CA -0.871 56.376 57.345 -0.162 0.000 1.211 71 W CB 1.098 30.535 29.460 -0.038 0.000 1.298 71 W HN 0.310 nan 8.180 nan 0.000 0.525 72 R N 1.760 122.139 120.500 -0.201 0.000 2.744 72 R HA 0.384 4.724 4.340 0.000 0.000 0.279 72 R C -0.572 175.474 176.300 -0.422 0.000 0.977 72 R CA -1.078 54.774 56.100 -0.414 0.000 0.906 72 R CB 2.503 32.345 30.300 -0.763 0.000 1.197 72 R HN 0.597 nan 8.270 nan 0.000 0.463 73 E N 0.964 121.122 120.200 -0.070 0.000 2.281 73 E HA 0.823 5.173 4.350 0.000 0.000 0.262 73 E C -1.409 175.320 176.600 0.214 0.000 0.933 73 E CA -1.235 55.231 56.400 0.111 0.000 0.809 73 E CB 2.142 31.945 29.700 0.171 0.000 1.242 73 E HN 0.538 nan 8.360 nan 0.000 0.418 74 A N 1.677 124.615 122.820 0.196 0.000 2.547 74 A HA 0.408 4.728 4.320 0.000 0.000 0.297 74 A C -1.613 176.027 177.584 0.094 0.000 1.056 74 A CA -0.942 51.140 52.037 0.075 0.000 0.688 74 A CB 1.469 20.324 19.000 -0.242 0.000 1.282 74 A HN 0.632 nan 8.150 nan 0.000 0.400 75 D N 1.282 121.779 120.400 0.162 0.000 2.389 75 D HA 0.449 5.089 4.640 0.000 0.000 0.247 75 D C 0.017 176.368 176.300 0.086 0.000 1.128 75 D CA 0.649 54.703 54.000 0.089 0.000 0.884 75 D CB 0.586 41.404 40.800 0.029 0.000 1.194 75 D HN 0.317 nan 8.370 nan 0.000 0.441 76 I N 2.594 123.110 120.570 -0.090 0.000 2.530 76 I HA 0.205 4.375 4.170 0.000 0.000 0.297 76 I C 0.388 176.387 176.117 -0.197 0.000 1.011 76 I CA -0.553 60.586 61.300 -0.268 0.000 1.107 76 I CB 1.671 39.145 38.000 -0.876 0.000 1.285 76 I HN 0.386 nan 8.210 nan 0.000 0.436 77 N N 2.568 121.174 118.700 -0.156 0.000 2.850 77 N HA -0.282 4.458 4.740 0.000 0.000 0.249 77 N C -0.483 175.006 175.510 -0.035 0.000 1.060 77 N CA 0.759 53.754 53.050 -0.091 0.000 0.825 77 N CB -1.687 36.754 38.487 -0.077 0.000 1.132 77 N HN 0.650 nan 8.380 nan 0.000 0.564 78 Y N 1.302 121.535 120.300 -0.111 0.000 2.319 78 Y HA 0.419 4.969 4.550 0.000 0.000 0.328 78 Y C 1.827 177.664 175.900 -0.106 0.000 1.133 78 Y CA 1.176 59.219 58.100 -0.095 0.000 1.265 78 Y CB 0.805 39.202 38.460 -0.106 0.000 1.218 78 Y HN 0.185 nan 8.280 nan 0.000 0.508 79 T N -0.722 113.265 114.554 -0.944 0.000 3.177 79 T HA 0.302 4.652 4.350 0.000 0.000 0.262 79 T C -0.016 174.171 174.700 -0.856 0.000 0.959 79 T CA 0.379 62.084 62.100 -0.659 0.000 0.996 79 T CB -0.218 68.445 68.868 -0.341 0.000 1.185 79 T HN 0.670 nan 8.240 nan 0.000 0.486 80 S N -0.515 114.546 115.700 -1.066 0.000 2.578 80 S HA 0.650 5.120 4.470 0.000 0.000 0.272 80 S C 0.177 174.632 174.600 -0.242 0.000 1.145 80 S CA 0.021 57.922 58.200 -0.499 0.000 0.835 80 S CB 1.194 64.258 63.200 -0.226 0.000 1.104 80 S HN 1.776 nan 8.310 nan 0.000 0.458 81 G N 0.895 109.705 108.800 0.016 0.000 2.584 81 G HA2 -0.020 3.940 3.960 0.000 0.000 0.229 81 G HA3 -0.020 3.940 3.960 0.000 0.000 0.229 81 G C -0.597 174.411 174.900 0.180 0.000 1.320 81 G CA -0.327 44.800 45.100 0.045 0.000 0.891 81 G HN 1.236 nan 8.290 nan 0.000 0.573 82 F N 1.852 121.957 119.950 0.257 0.000 2.553 82 F HA 0.416 4.943 4.527 0.000 0.000 0.356 82 F C 1.901 177.917 175.800 0.360 0.000 1.142 82 F CA 0.365 58.535 58.000 0.284 0.000 1.322 82 F CB 0.417 39.535 39.000 0.196 0.000 1.126 82 F HN 0.472 nan 8.300 nan 0.000 0.599 83 R N 1.885 122.668 120.500 0.471 0.000 2.679 83 R HA 0.044 4.384 4.340 0.000 0.000 0.268 83 R C 0.248 176.744 176.300 0.327 0.000 1.044 83 R CA -0.344 55.937 56.100 0.300 0.000 1.105 83 R CB 0.144 30.541 30.300 0.162 0.000 0.989 83 R HN 0.710 nan 8.270 nan 0.000 0.447 84 N N -0.348 118.499 118.700 0.245 0.000 2.460 84 N HA 0.023 4.763 4.740 0.000 0.000 0.296 84 N C 0.095 175.582 175.510 -0.039 0.000 1.319 84 N CA -0.409 52.725 53.050 0.141 0.000 0.945 84 N CB 0.159 38.708 38.487 0.102 0.000 1.096 84 N HN 0.455 nan 8.380 nan 0.000 0.538 85 S N -3.241 112.345 115.700 -0.189 0.000 2.593 85 S HA 0.255 4.725 4.470 0.000 0.000 0.236 85 S C -0.899 173.454 174.600 -0.411 0.000 0.991 85 S CA -0.691 57.129 58.200 -0.633 0.000 0.963 85 S CB -0.506 62.473 63.200 -0.368 0.000 0.865 85 S HN 0.434 nan 8.310 nan 0.000 0.488 86 D N 2.782 123.067 120.400 -0.192 0.000 2.232 86 D HA 0.488 5.128 4.640 0.000 0.000 0.242 86 D C 0.011 176.255 176.300 -0.092 0.000 1.093 86 D CA -0.202 53.776 54.000 -0.036 0.000 0.845 86 D CB 0.965 41.777 40.800 0.020 0.000 1.124 86 D HN 0.144 nan 8.370 nan 0.000 0.467 87 R N 1.646 122.148 120.500 0.004 0.000 2.725 87 R HA 0.533 4.874 4.340 0.000 0.000 0.277 87 R C -0.643 175.796 176.300 0.231 0.000 0.987 87 R CA -0.846 55.261 56.100 0.012 0.000 0.901 87 R CB 2.324 32.565 30.300 -0.099 0.000 1.207 87 R HN 0.439 nan 8.270 nan 0.000 0.463 88 I N 2.494 123.188 120.570 0.206 0.000 2.412 88 I HA 0.321 4.491 4.170 0.000 0.000 0.296 88 I C -0.913 175.406 176.117 0.336 0.000 0.987 88 I CA -0.886 60.616 61.300 0.336 0.000 1.180 88 I CB 0.980 39.141 38.000 0.268 0.000 1.340 88 I HN 0.232 nan 8.210 nan 0.000 0.455 89 L N 8.648 130.084 121.223 0.355 0.000 2.333 89 L HA 0.460 4.801 4.340 0.000 0.000 0.280 89 L C -1.164 176.058 176.870 0.585 0.000 1.004 89 L CA -0.627 54.384 54.840 0.285 0.000 0.820 89 L CB 1.200 43.207 42.059 -0.087 0.000 1.247 89 L HN 0.567 nan 8.230 nan 0.000 0.416 90 Y N 0.705 121.284 120.300 0.465 0.000 2.457 90 Y HA 0.711 5.262 4.550 0.000 0.000 0.343 90 Y C 0.046 175.959 175.900 0.023 0.000 0.994 90 Y CA -1.248 57.067 58.100 0.359 0.000 1.031 90 Y CB 1.236 39.882 38.460 0.309 0.000 1.246 90 Y HN 0.554 nan 8.280 nan 0.000 0.449 91 S N 0.633 116.127 115.700 -0.344 0.000 2.719 91 S HA 0.381 4.851 4.470 0.000 0.000 0.285 91 S C 0.641 174.745 174.600 -0.827 0.000 1.137 91 S CA -0.112 57.499 58.200 -0.982 0.000 1.012 91 S CB 1.032 63.299 63.200 -1.555 0.000 1.134 91 S HN 0.785 nan 8.310 nan 0.000 0.544 92 S N 1.019 116.250 115.700 -0.782 0.000 2.402 92 S HA -0.147 4.323 4.470 0.000 0.000 0.229 92 S C 1.210 175.310 174.600 -0.833 0.000 1.021 92 S CA 1.285 59.043 58.200 -0.736 0.000 0.974 92 S CB -1.107 61.822 63.200 -0.452 0.000 0.800 92 S HN 0.932 nan 8.310 nan 0.000 0.484 93 N N -0.605 117.737 118.700 -0.596 0.000 2.276 93 N HA 0.158 4.898 4.740 0.000 0.000 0.212 93 N C -0.718 174.724 175.510 -0.114 0.000 1.127 93 N CA -0.490 52.368 53.050 -0.319 0.000 0.834 93 N CB -0.592 37.804 38.487 -0.152 0.000 1.014 93 N HN 0.482 nan 8.380 nan 0.000 0.491 94 W N -0.938 120.382 121.300 0.032 0.000 4.706 94 W HA -0.193 4.467 4.660 0.000 0.000 0.366 94 W C -0.944 175.644 176.519 0.115 0.000 1.382 94 W CA -0.594 56.815 57.345 0.107 0.000 0.832 94 W CB -1.948 27.599 29.460 0.145 0.000 2.504 94 W HN 0.073 nan 8.180 nan 0.000 1.403 95 L N 1.536 122.878 121.223 0.198 0.000 2.397 95 L HA 0.383 4.723 4.340 0.000 0.000 0.271 95 L C 0.797 177.939 176.870 0.453 0.000 1.148 95 L CA -0.221 54.799 54.840 0.300 0.000 0.825 95 L CB 0.271 42.564 42.059 0.389 0.000 1.117 95 L HN -0.055 nan 8.230 nan 0.000 0.456 96 I N 3.740 124.524 120.570 0.357 0.000 2.447 96 I HA 0.316 4.486 4.170 0.000 0.000 0.287 96 I C -0.697 175.523 176.117 0.172 0.000 1.023 96 I CA -0.603 60.916 61.300 0.365 0.000 1.083 96 I CB 1.141 39.295 38.000 0.257 0.000 1.245 96 I HN 0.407 nan 8.210 nan 0.000 0.434 97 Y N 4.181 124.632 120.300 0.251 0.000 2.549 97 Y HA 0.566 5.117 4.550 0.000 0.000 0.339 97 Y C 0.279 176.292 175.900 0.188 0.000 1.053 97 Y CA -0.782 57.403 58.100 0.143 0.000 1.105 97 Y CB 2.180 40.626 38.460 -0.025 0.000 1.258 97 Y HN 0.442 nan 8.280 nan 0.000 0.478 98 K N 0.440 121.009 120.400 0.282 0.000 2.375 98 K HA 0.675 4.995 4.320 0.000 0.000 0.249 98 K C -1.410 175.305 176.600 0.192 0.000 0.942 98 K CA -0.510 55.888 56.287 0.185 0.000 0.806 98 K CB 2.122 34.480 32.500 -0.238 0.000 1.227 98 K HN 0.697 nan 8.250 nan 0.000 0.430 99 T N 0.650 115.283 114.554 0.132 0.000 2.893 99 T HA 0.322 4.672 4.350 0.000 0.000 0.293 99 T C -0.048 174.605 174.700 -0.078 0.000 1.027 99 T CA -0.466 61.561 62.100 -0.122 0.000 0.988 99 T CB 1.323 69.950 68.868 -0.403 0.000 1.043 99 T HN 0.730 nan 8.240 nan 0.000 0.461 100 T N -0.149 114.332 114.554 -0.122 0.000 3.145 100 T HA 0.258 4.608 4.350 0.000 0.000 0.281 100 T C 0.056 174.684 174.700 -0.121 0.000 1.003 100 T CA -0.224 61.837 62.100 -0.065 0.000 0.901 100 T CB -0.085 68.769 68.868 -0.023 0.000 1.112 100 T HN 0.635 nan 8.240 nan 0.000 0.535 101 D N -0.199 120.094 120.400 -0.179 0.000 2.895 101 D HA 0.129 4.770 4.640 0.000 0.000 0.350 101 D C -0.277 175.979 176.300 -0.073 0.000 1.389 101 D CA -0.783 53.153 54.000 -0.106 0.000 0.812 101 D CB -1.319 39.430 40.800 -0.086 0.000 1.164 101 D HN 0.412 nan 8.370 nan 0.000 0.455 102 H N 0.172 119.101 119.070 -0.236 0.000 2.702 102 H HA -0.252 4.304 4.556 0.000 0.000 0.328 102 H C -0.364 174.875 175.328 -0.149 0.000 1.111 102 H CA 0.832 56.713 56.048 -0.279 0.000 1.109 102 H CB -1.753 27.992 29.762 -0.027 0.000 1.606 102 H HN 0.274 nan 8.280 nan 0.000 0.399 103 Y N -2.856 117.366 120.300 -0.131 0.000 4.705 103 Y HA -0.439 4.111 4.550 0.000 0.000 0.226 103 Y C 1.785 177.469 175.900 -0.360 0.000 1.039 103 Y CA 1.368 59.308 58.100 -0.266 0.000 1.968 103 Y CB -1.932 36.628 38.460 0.166 0.000 1.614 103 Y HN 0.653 nan 8.280 nan 0.000 0.619 104 Q N 0.055 119.731 119.800 -0.206 0.000 2.062 104 Q HA 0.010 4.350 4.340 0.000 0.000 0.196 104 Q C 1.014 176.861 176.000 -0.256 0.000 0.967 104 Q CA 1.606 57.334 55.803 -0.124 0.000 0.832 104 Q CB 0.272 28.973 28.738 -0.062 0.000 0.899 104 Q HN 0.603 nan 8.270 nan 0.000 0.442 105 T N -1.978 112.314 114.554 -0.437 0.000 2.909 105 T HA 0.634 4.984 4.350 0.000 0.000 0.299 105 T C -0.894 173.449 174.700 -0.595 0.000 1.073 105 T CA -0.796 61.081 62.100 -0.373 0.000 0.999 105 T CB 1.279 70.055 68.868 -0.153 0.000 1.098 105 T HN -0.064 nan 8.240 nan 0.000 0.477 106 F N 0.971 120.923 119.950 0.004 0.000 2.561 106 F HA 0.760 5.287 4.527 0.000 0.000 0.321 106 F C 0.627 176.487 175.800 0.100 0.000 1.065 106 F CA -0.638 57.383 58.000 0.036 0.000 0.934 106 F CB 2.712 41.712 39.000 -0.001 0.000 1.215 106 F HN 0.917 nan 8.300 nan 0.000 0.471 107 T N -1.201 113.527 114.554 0.289 0.000 2.893 107 T HA 0.405 4.756 4.350 0.000 0.000 0.293 107 T C -0.903 173.798 174.700 0.003 0.000 1.027 107 T CA -1.176 61.011 62.100 0.146 0.000 0.988 107 T CB 1.935 70.806 68.868 0.005 0.000 1.043 107 T HN 0.634 nan 8.240 nan 0.000 0.461 108 K N 1.905 122.161 120.400 -0.239 0.000 2.350 108 K HA 0.357 4.677 4.320 0.000 0.000 0.279 108 K C 0.615 177.037 176.600 -0.297 0.000 1.027 108 K CA -0.441 55.447 56.287 -0.665 0.000 0.969 108 K CB 0.265 32.404 32.500 -0.602 0.000 0.954 108 K HN 0.783 nan 8.250 nan 0.000 0.474 109 I N -0.222 120.206 120.570 -0.237 0.000 4.456 109 I HA 0.291 4.462 4.170 0.000 0.000 0.329 109 I C 0.125 176.210 176.117 -0.053 0.000 1.313 109 I CA -0.653 60.583 61.300 -0.106 0.000 1.205 109 I CB 0.438 38.400 38.000 -0.063 0.000 1.179 109 I HN 0.300 nan 8.210 nan 0.000 0.419 110 R N 0.000 120.467 120.500 -0.055 0.000 2.786 110 R HA 0.000 4.340 4.340 0.000 0.000 0.208 110 R CA 0.000 56.104 56.100 0.007 0.000 0.921 110 R CB 0.000 30.340 30.300 0.067 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535