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 3c7u_1_D DATA FIRST_RESID 1 DATA SEQUENCE AGVMTGAKFT QIQFGMTRQQ VLDIAGAENc ETGGSFGDSI HcRGHAAGDY DATA SEQUENCE YAYATFGFTS AAADAKVDSK SQEKLLAPSA PTLTLAKFNQ VTVGMTRAQV DATA SEQUENCE LATVGQGScT TWSEYYPAYP STAGVTLSLS cFDVDGYSST GFYRGSAHLA DATA SEQUENCE FTDGVLQGKR QWDLV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.006 0.000 1.274 1 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 2 G N -0.652 108.153 108.800 0.008 0.000 2.719 2 G HA2 0.362 4.322 3.960 0.001 0.000 0.686 2 G HA3 0.362 4.322 3.960 0.001 0.000 0.686 2 G C 0.012 174.922 174.900 0.017 0.000 1.201 2 G CA -0.107 45.002 45.100 0.015 0.000 0.768 2 G HN 1.868 nan 8.290 nan 0.000 0.629 3 V N 0.928 120.858 119.914 0.026 0.000 3.441 3 V HA 0.845 4.966 4.120 0.001 0.000 0.300 3 V C 1.416 177.530 176.094 0.033 0.000 1.062 3 V CA -0.066 62.246 62.300 0.021 0.000 1.064 3 V CB 1.109 32.951 31.823 0.033 0.000 1.197 3 V HN 1.582 nan 8.190 nan 0.000 0.451 4 M N 2.929 122.543 119.600 0.022 0.000 2.250 4 M HA 0.400 4.880 4.480 0.001 0.000 0.337 4 M C 0.116 176.453 176.300 0.062 0.000 1.161 4 M CA 1.134 56.462 55.300 0.047 0.000 1.088 4 M CB -0.123 32.494 32.600 0.029 0.000 1.639 4 M HN 1.298 nan 8.290 nan 0.000 0.447 5 T N 1.055 115.661 114.554 0.085 0.000 2.883 5 T HA 0.671 5.021 4.350 0.001 0.000 0.296 5 T C 0.793 175.556 174.700 0.106 0.000 1.117 5 T CA -0.559 61.593 62.100 0.087 0.000 1.006 5 T CB 1.263 70.178 68.868 0.078 0.000 1.191 5 T HN 0.644 nan 8.240 nan 0.000 0.508 6 G N -0.097 108.752 108.800 0.082 0.000 2.443 6 G HA2 0.118 4.078 3.960 0.001 0.000 0.219 6 G HA3 0.118 4.078 3.960 0.001 0.000 0.219 6 G C 1.558 176.553 174.900 0.159 0.000 1.131 6 G CA 0.806 45.966 45.100 0.100 0.000 0.775 6 G HN 1.131 nan 8.290 nan 0.000 0.547 7 A N 1.130 124.016 122.820 0.110 0.000 1.877 7 A HA 0.001 4.322 4.320 0.001 0.000 0.216 7 A C 2.286 179.930 177.584 0.100 0.000 1.186 7 A CA 1.844 53.935 52.037 0.090 0.000 0.620 7 A CB -0.338 18.697 19.000 0.058 0.000 0.822 7 A HN 0.360 nan 8.150 nan 0.000 0.443 8 K N -1.672 118.795 120.400 0.112 0.000 2.211 8 K HA -0.076 4.245 4.320 0.001 0.000 0.203 8 K C 1.707 178.397 176.600 0.150 0.000 1.050 8 K CA 1.346 57.694 56.287 0.101 0.000 0.945 8 K CB -0.275 32.283 32.500 0.096 0.000 0.732 8 K HN 0.519 nan 8.250 nan 0.000 0.451 9 F N 1.966 121.961 119.950 0.075 0.000 2.146 9 F HA -0.183 4.344 4.527 0.000 0.000 0.298 9 F C 2.105 177.945 175.800 0.067 0.000 1.096 9 F CA 1.459 59.535 58.000 0.126 0.000 1.275 9 F CB -0.378 38.682 39.000 0.100 0.000 1.008 9 F HN -0.115 nan 8.300 nan 0.000 0.480 10 T N 0.201 114.848 114.554 0.156 0.000 2.788 10 T HA -0.230 4.121 4.350 0.001 0.000 0.268 10 T C 1.810 176.476 174.700 -0.056 0.000 1.044 10 T CA 1.772 63.894 62.100 0.038 0.000 1.139 10 T CB -0.307 68.618 68.868 0.095 0.000 0.867 10 T HN 0.413 nan 8.240 nan 0.000 0.454 11 Q N 0.036 119.810 119.800 -0.043 0.000 2.119 11 Q HA 0.105 4.445 4.340 0.001 0.000 0.201 11 Q C 0.584 176.500 176.000 -0.140 0.000 0.972 11 Q CA 0.531 56.293 55.803 -0.068 0.000 0.847 11 Q CB -0.224 28.488 28.738 -0.043 0.000 0.903 11 Q HN 0.507 nan 8.270 nan 0.000 0.433 12 I N 1.662 122.098 120.570 -0.223 0.000 2.618 12 I HA -0.090 4.081 4.170 0.001 0.000 0.284 12 I C 0.140 176.036 176.117 -0.368 0.000 1.146 12 I CA 0.468 61.557 61.300 -0.351 0.000 1.425 12 I CB 0.500 38.158 38.000 -0.571 0.000 1.383 12 I HN 0.147 nan 8.210 nan 0.000 0.562 13 Q N 4.402 124.014 119.800 -0.312 0.000 2.348 13 Q HA 0.499 4.840 4.340 0.001 0.000 0.271 13 Q C -1.034 174.785 176.000 -0.301 0.000 1.067 13 Q CA -0.852 54.802 55.803 -0.247 0.000 0.839 13 Q CB 2.205 30.888 28.738 -0.091 0.000 1.354 13 Q HN 0.355 nan 8.270 nan 0.000 0.447 14 F N 0.563 120.410 119.950 -0.172 0.000 2.563 14 F HA 0.238 4.766 4.527 0.001 0.000 0.363 14 F C 1.584 177.249 175.800 -0.224 0.000 1.123 14 F CA 1.912 59.737 58.000 -0.292 0.000 1.307 14 F CB 0.669 39.473 39.000 -0.327 0.000 1.115 14 F HN 0.835 nan 8.300 nan 0.000 0.592 15 G N 2.301 110.991 108.800 -0.182 0.000 2.258 15 G HA2 -0.286 3.675 3.960 0.001 0.000 0.233 15 G HA3 -0.286 3.675 3.960 0.001 0.000 0.233 15 G C 0.381 175.322 174.900 0.069 0.000 1.006 15 G CA -0.185 44.985 45.100 0.117 0.000 0.620 15 G HN 0.476 nan 8.290 nan 0.000 0.511 16 M N 2.163 121.747 119.600 -0.026 0.000 2.240 16 M HA 0.379 4.859 4.480 0.001 0.000 0.317 16 M C 1.528 177.883 176.300 0.092 0.000 1.087 16 M CA 1.137 56.431 55.300 -0.010 0.000 1.176 16 M CB 0.343 32.884 32.600 -0.099 0.000 1.439 16 M HN 0.540 nan 8.290 nan 0.000 0.452 17 T N -1.200 113.416 114.554 0.102 0.000 2.862 17 T HA 0.353 4.704 4.350 0.001 0.000 0.276 17 T C 0.979 175.786 174.700 0.179 0.000 0.974 17 T CA -0.774 61.423 62.100 0.161 0.000 0.966 17 T CB 1.060 69.966 68.868 0.064 0.000 1.072 17 T HN 0.658 nan 8.240 nan 0.000 0.538 18 R N -0.188 120.324 120.500 0.019 0.000 2.105 18 R HA -0.133 4.207 4.340 0.001 0.000 0.239 18 R C 2.558 178.821 176.300 -0.062 0.000 1.135 18 R CA 1.563 57.559 56.100 -0.172 0.000 0.967 18 R CB -0.387 29.640 30.300 -0.455 0.000 0.861 18 R HN 0.631 nan 8.270 nan 0.000 0.442 19 Q N 0.838 120.609 119.800 -0.049 0.000 2.119 19 Q HA -0.145 4.196 4.340 0.001 0.000 0.201 19 Q C 1.823 177.804 176.000 -0.033 0.000 0.972 19 Q CA 1.614 57.395 55.803 -0.037 0.000 0.847 19 Q CB 0.135 28.855 28.738 -0.031 0.000 0.903 19 Q HN 0.369 nan 8.270 nan 0.000 0.433 20 Q N -1.191 118.592 119.800 -0.027 0.000 2.172 20 Q HA -0.076 4.264 4.340 0.001 0.000 0.200 20 Q C 2.018 177.964 176.000 -0.090 0.000 0.964 20 Q CA 1.266 57.040 55.803 -0.049 0.000 0.855 20 Q CB 0.161 28.872 28.738 -0.045 0.000 0.918 20 Q HN 0.234 nan 8.270 nan 0.000 0.444 21 V N 1.124 120.979 119.914 -0.098 0.000 2.307 21 V HA -0.245 3.876 4.120 0.001 0.000 0.245 21 V C 2.165 178.184 176.094 -0.125 0.000 1.045 21 V CA 1.507 63.685 62.300 -0.203 0.000 1.024 21 V CB -0.425 31.283 31.823 -0.191 0.000 0.651 21 V HN 0.332 nan 8.190 nan 0.000 0.449 22 L N -0.327 120.863 121.223 -0.056 0.000 2.046 22 L HA -0.181 4.159 4.340 0.001 0.000 0.208 22 L C 2.433 179.283 176.870 -0.033 0.000 1.077 22 L CA 1.602 56.425 54.840 -0.029 0.000 0.747 22 L CB -0.855 41.191 42.059 -0.022 0.000 0.896 22 L HN 0.345 nan 8.230 nan 0.000 0.432 23 D N 0.503 120.880 120.400 -0.040 0.000 2.106 23 D HA -0.200 4.440 4.640 0.001 0.000 0.191 23 D C 2.253 178.532 176.300 -0.036 0.000 0.997 23 D CA 1.523 55.502 54.000 -0.034 0.000 0.834 23 D CB -0.216 40.564 40.800 -0.034 0.000 0.956 23 D HN 0.309 nan 8.370 nan 0.000 0.448 24 I N 1.148 121.685 120.570 -0.055 0.000 2.142 24 I HA -0.265 3.906 4.170 0.001 0.000 0.240 24 I C 2.548 178.648 176.117 -0.028 0.000 1.078 24 I CA 1.278 62.546 61.300 -0.053 0.000 1.343 24 I CB -0.314 37.630 38.000 -0.094 0.000 1.046 24 I HN -0.069 nan 8.210 nan 0.000 0.405 25 A N 0.331 123.133 122.820 -0.030 0.000 1.898 25 A HA 0.208 4.528 4.320 0.001 0.000 0.216 25 A C 1.400 178.993 177.584 0.016 0.000 1.181 25 A CA 1.235 53.284 52.037 0.020 0.000 0.620 25 A CB -0.770 18.262 19.000 0.055 0.000 0.819 25 A HN 0.647 nan 8.150 nan 0.000 0.442 26 G N -2.330 106.470 108.800 0.000 0.000 3.380 26 G HA2 0.306 4.267 3.960 0.001 0.000 0.685 26 G HA3 0.306 4.267 3.960 0.001 0.000 0.685 26 G C 0.558 175.455 174.900 -0.005 0.000 1.136 26 G CA 0.167 45.265 45.100 -0.003 0.000 1.011 26 G HN 1.318 nan 8.290 nan 0.000 0.471 27 A N 1.763 124.578 122.820 -0.009 0.000 2.032 27 A HA 0.010 4.330 4.320 0.001 0.000 0.221 27 A C 2.107 179.683 177.584 -0.014 0.000 1.165 27 A CA 2.400 54.432 52.037 -0.009 0.000 0.645 27 A CB -0.250 18.744 19.000 -0.011 0.000 0.807 27 A HN 1.022 nan 8.150 nan 0.000 0.453 28 E N 0.840 121.030 120.200 -0.017 0.000 2.268 28 E HA -0.115 4.235 4.350 0.001 0.000 0.195 28 E C 1.293 177.870 176.600 -0.040 0.000 0.995 28 E CA 1.147 57.533 56.400 -0.023 0.000 0.836 28 E CB -0.268 29.420 29.700 -0.020 0.000 0.763 28 E HN 0.634 nan 8.360 nan 0.000 0.491 29 N N -0.224 118.452 118.700 -0.041 0.000 2.422 29 N HA 0.022 4.763 4.740 0.001 0.000 0.181 29 N C -0.274 175.184 175.510 -0.087 0.000 1.080 29 N CA 0.302 53.310 53.050 -0.070 0.000 0.893 29 N CB 0.173 38.631 38.487 -0.049 0.000 0.973 29 N HN 0.142 nan 8.380 nan 0.000 0.456 30 c N 1.073 119.645 118.600 -0.047 0.000 2.470 30 c HA 0.636 5.206 4.570 0.001 0.000 0.341 30 c C 0.407 174.485 174.090 -0.020 0.000 1.190 30 c CA -0.960 55.350 56.329 -0.032 0.000 1.904 30 c CB 1.580 44.102 42.510 0.021 0.000 2.354 30 c HN 0.428 nan 8.230 nan 0.000 0.509 31 E N -0.052 120.142 120.200 -0.009 0.000 2.412 31 E HA 0.701 5.052 4.350 0.001 0.000 0.279 31 E C -1.365 175.259 176.600 0.040 0.000 0.984 31 E CA -0.365 56.046 56.400 0.019 0.000 0.788 31 E CB 2.036 31.757 29.700 0.035 0.000 1.277 31 E HN 0.578 nan 8.360 nan 0.000 0.455 32 T N -0.156 114.442 114.554 0.073 0.000 2.838 32 T HA 0.701 5.052 4.350 0.001 0.000 0.292 32 T C 0.182 174.963 174.700 0.134 0.000 1.113 32 T CA 0.630 62.796 62.100 0.110 0.000 1.008 32 T CB 1.033 69.944 68.868 0.072 0.000 1.259 32 T HN 1.414 nan 8.240 nan 0.000 0.520 33 G N 0.200 109.087 108.800 0.144 0.000 2.693 33 G HA2 0.315 4.275 3.960 0.001 0.000 0.226 33 G HA3 0.315 4.275 3.960 0.001 0.000 0.226 33 G C 0.951 175.932 174.900 0.135 0.000 1.354 33 G CA 0.377 45.544 45.100 0.112 0.000 0.873 33 G HN 2.338 nan 8.290 nan 0.000 0.562 34 G N -1.222 107.621 108.800 0.071 0.000 2.622 34 G HA2 0.004 3.964 3.960 0.001 0.000 0.307 34 G HA3 0.004 3.964 3.960 0.001 0.000 0.307 34 G C 1.745 176.624 174.900 -0.036 0.000 1.226 34 G CA 2.714 47.833 45.100 0.031 0.000 0.997 34 G HN 2.599 nan 8.290 nan 0.000 0.551 35 S N -0.089 115.522 115.700 -0.148 0.000 2.603 35 S HA 0.394 4.865 4.470 0.001 0.000 0.220 35 S C 1.501 175.760 174.600 -0.567 0.000 0.967 35 S CA 1.331 59.315 58.200 -0.360 0.000 0.920 35 S CB -0.145 62.779 63.200 -0.459 0.000 0.773 35 S HN 0.531 nan 8.310 nan 0.000 0.529 36 F N 1.781 121.699 119.950 -0.053 0.000 2.678 36 F HA 0.415 4.942 4.527 -0.000 0.000 0.305 36 F C 1.979 177.786 175.800 0.011 0.000 1.090 36 F CA -0.026 57.954 58.000 -0.033 0.000 1.272 36 F CB -0.137 38.851 39.000 -0.021 0.000 1.060 36 F HN 0.403 nan 8.300 nan 0.000 0.576 37 G N 1.874 110.740 108.800 0.110 0.000 2.651 37 G HA2 -0.417 3.544 3.960 0.001 0.000 0.315 37 G HA3 -0.417 3.544 3.960 0.001 0.000 0.315 37 G C 0.753 175.727 174.900 0.123 0.000 1.258 37 G CA 0.740 45.896 45.100 0.094 0.000 1.002 37 G HN 0.409 nan 8.290 nan 0.000 0.551 38 D N 0.871 121.343 120.400 0.121 0.000 2.328 38 D HA 0.239 4.880 4.640 0.001 0.000 0.221 38 D C 1.074 177.488 176.300 0.191 0.000 1.072 38 D CA 0.729 54.797 54.000 0.114 0.000 0.850 38 D CB -0.071 40.778 40.800 0.082 0.000 0.922 38 D HN 0.352 nan 8.370 nan 0.000 0.516 39 S N 0.262 116.117 115.700 0.259 0.000 2.614 39 S HA 0.360 4.830 4.470 0.001 0.000 0.265 39 S C 0.550 175.341 174.600 0.319 0.000 1.303 39 S CA -0.428 57.990 58.200 0.364 0.000 1.000 39 S CB 1.185 64.567 63.200 0.303 0.000 0.935 39 S HN 0.173 nan 8.310 nan 0.000 0.551 40 I N 1.710 122.530 120.570 0.416 0.000 2.362 40 I HA 0.240 4.410 4.170 0.001 0.000 0.289 40 I C -0.527 175.732 176.117 0.236 0.000 0.994 40 I CA -0.379 61.110 61.300 0.314 0.000 1.158 40 I CB 1.078 39.312 38.000 0.391 0.000 1.315 40 I HN 0.615 nan 8.210 nan 0.000 0.451 41 H N 5.902 124.899 119.070 -0.123 0.000 2.551 41 H HA 0.498 5.054 4.556 0.000 0.000 0.321 41 H C -1.302 173.934 175.328 -0.154 0.000 1.028 41 H CA -0.413 55.434 56.048 -0.334 0.000 1.215 41 H CB 0.955 30.022 29.762 -1.159 0.000 1.414 41 H HN 0.596 nan 8.280 nan 0.000 0.480 42 c N 6.057 124.444 118.600 -0.355 0.000 2.345 42 c HA 0.532 5.102 4.570 0.001 0.000 0.323 42 c C 0.097 173.996 174.090 -0.319 0.000 1.276 42 c CA -0.948 55.246 56.329 -0.225 0.000 1.543 42 c CB 0.464 43.001 42.510 0.046 0.000 2.211 42 c HN 0.847 nan 8.230 nan 0.000 0.493 43 R N 1.212 121.531 120.500 -0.303 0.000 2.428 43 R HA 0.592 4.933 4.340 0.001 0.000 0.294 43 R C 0.803 177.011 176.300 -0.153 0.000 1.000 43 R CA -0.018 55.911 56.100 -0.285 0.000 0.960 43 R CB 1.296 31.273 30.300 -0.539 0.000 1.076 43 R HN 0.947 nan 8.270 nan 0.000 0.475 44 G N 0.996 109.739 108.800 -0.096 0.000 2.773 44 G HA2 0.086 4.047 3.960 0.001 0.000 0.186 44 G HA3 0.086 4.047 3.960 0.001 0.000 0.186 44 G C -0.435 174.461 174.900 -0.007 0.000 1.411 44 G CA -0.475 44.591 45.100 -0.056 0.000 1.054 44 G HN 0.735 nan 8.290 nan 0.000 0.579 45 H N -0.311 118.794 119.070 0.059 0.000 2.679 45 H HA 0.545 5.102 4.556 0.001 0.000 0.369 45 H C 0.409 175.802 175.328 0.109 0.000 1.178 45 H CA -0.221 55.870 56.048 0.071 0.000 1.419 45 H CB 0.333 30.104 29.762 0.014 0.000 1.458 45 H HN 0.496 nan 8.280 nan 0.000 0.605 46 A N 1.219 124.125 122.820 0.142 0.000 2.483 46 A HA 0.510 4.831 4.320 0.001 0.000 0.238 46 A C 0.081 177.586 177.584 -0.131 0.000 1.070 46 A CA 0.327 52.255 52.037 -0.182 0.000 0.770 46 A CB -0.422 18.423 19.000 -0.259 0.000 1.008 46 A HN 1.132 nan 8.150 nan 0.000 0.497 47 A N 1.363 124.026 122.820 -0.262 0.000 2.532 47 A HA 0.692 5.012 4.320 0.001 0.000 0.296 47 A C 0.725 178.134 177.584 -0.290 0.000 1.058 47 A CA 0.360 52.274 52.037 -0.206 0.000 0.729 47 A CB 0.248 19.132 19.000 -0.195 0.000 1.285 47 A HN 2.832 nan 8.150 nan 0.000 0.396 48 G N 1.850 110.458 108.800 -0.321 0.000 2.684 48 G HA2 -0.363 3.598 3.960 0.001 0.000 0.332 48 G HA3 -0.363 3.598 3.960 0.001 0.000 0.332 48 G C 0.617 175.364 174.900 -0.255 0.000 1.306 48 G CA 1.201 46.027 45.100 -0.456 0.000 1.002 48 G HN 0.866 nan 8.290 nan 0.000 0.545 49 D N -1.096 119.149 120.400 -0.258 0.000 2.310 49 D HA 0.169 4.810 4.640 0.001 0.000 0.212 49 D C 1.108 177.419 176.300 0.018 0.000 0.965 49 D CA 1.812 55.787 54.000 -0.043 0.000 0.879 49 D CB 0.199 41.018 40.800 0.031 0.000 0.921 49 D HN 0.392 nan 8.370 nan 0.000 0.510 50 Y N -1.650 118.514 120.300 -0.226 0.000 2.131 50 Y HA 0.281 4.832 4.550 0.000 0.000 0.086 50 Y C -1.173 174.454 175.900 -0.454 0.000 1.396 50 Y CA -0.586 57.397 58.100 -0.196 0.000 1.675 50 Y CB 0.680 39.146 38.460 0.009 0.000 1.147 50 Y HN -0.282 nan 8.280 nan 0.000 0.206 51 Y N -0.041 120.182 120.300 -0.128 0.000 2.609 51 Y HA 0.668 5.219 4.550 0.002 0.000 0.336 51 Y C -0.257 175.656 175.900 0.020 0.000 1.129 51 Y CA -1.383 56.599 58.100 -0.196 0.000 1.040 51 Y CB 1.145 39.381 38.460 -0.374 0.000 1.310 51 Y HN 0.485 nan 8.280 nan 0.000 0.460 52 A N 1.637 124.413 122.820 -0.072 0.000 2.462 52 A HA 0.555 4.876 4.320 0.001 0.000 0.243 52 A C -1.155 176.442 177.584 0.021 0.000 1.076 52 A CA 0.152 52.097 52.037 -0.155 0.000 0.773 52 A CB -0.485 18.216 19.000 -0.497 0.000 1.010 52 A HN 0.834 nan 8.150 nan 0.000 0.493 53 Y N -1.895 118.352 120.300 -0.088 0.000 2.725 53 Y HA 0.737 5.288 4.550 0.001 0.000 0.333 53 Y C -0.510 175.296 175.900 -0.157 0.000 1.242 53 Y CA -0.842 57.184 58.100 -0.123 0.000 1.059 53 Y CB 0.721 39.160 38.460 -0.036 0.000 1.306 53 Y HN 1.084 nan 8.280 nan 0.000 0.454 54 A N 0.585 123.347 122.820 -0.096 0.000 2.454 54 A HA 0.861 5.182 4.320 0.001 0.000 0.302 54 A C -1.330 176.148 177.584 -0.176 0.000 1.079 54 A CA -0.809 51.089 52.037 -0.232 0.000 0.731 54 A CB 1.749 20.629 19.000 -0.201 0.000 1.299 54 A HN 0.794 nan 8.150 nan 0.000 0.413 55 T N 1.600 115.975 114.554 -0.298 0.000 2.937 55 T HA 0.562 4.912 4.350 0.001 0.000 0.297 55 T C -1.419 173.038 174.700 -0.405 0.000 0.991 55 T CA 0.059 62.069 62.100 -0.151 0.000 0.990 55 T CB 0.169 69.180 68.868 0.237 0.000 0.991 55 T HN 0.342 nan 8.240 nan 0.000 0.440 56 F N 1.844 121.867 119.950 0.122 0.000 2.411 56 F HA 0.627 5.154 4.527 0.000 0.000 0.352 56 F C 1.043 176.806 175.800 -0.062 0.000 1.123 56 F CA -0.839 57.135 58.000 -0.044 0.000 1.044 56 F CB 1.321 40.244 39.000 -0.129 0.000 1.135 56 F HN 0.639 nan 8.300 nan 0.000 0.461 57 G N 2.343 111.139 108.800 -0.006 0.000 2.425 57 G HA2 0.610 4.571 3.960 0.001 0.000 0.302 57 G HA3 0.610 4.571 3.960 0.001 0.000 0.302 57 G C -1.476 173.277 174.900 -0.245 0.000 1.159 57 G CA -0.287 44.819 45.100 0.010 0.000 0.865 57 G HN 0.388 nan 8.290 nan 0.000 0.515 58 F N -0.949 119.082 119.950 0.134 0.000 2.593 58 F HA 0.344 4.873 4.527 0.004 0.000 0.320 58 F C 1.830 177.718 175.800 0.147 0.000 1.060 58 F CA -0.467 57.608 58.000 0.124 0.000 0.940 58 F CB 2.125 41.182 39.000 0.095 0.000 1.268 58 F HN 0.570 nan 8.300 nan 0.000 0.475 59 T N -2.455 112.301 114.554 0.338 0.000 2.803 59 T HA 0.009 4.360 4.350 0.001 0.000 0.269 59 T C 0.588 175.424 174.700 0.227 0.000 1.052 59 T CA 1.312 63.577 62.100 0.275 0.000 1.136 59 T CB -0.393 68.635 68.868 0.265 0.000 0.864 59 T HN 0.609 nan 8.240 nan 0.000 0.467 60 S N -0.799 115.034 115.700 0.221 0.000 2.727 60 S HA 0.740 5.211 4.470 0.001 0.000 0.278 60 S C 0.884 175.560 174.600 0.128 0.000 1.186 60 S CA -0.476 57.817 58.200 0.154 0.000 0.836 60 S CB 1.068 64.337 63.200 0.115 0.000 1.186 60 S HN 0.285 nan 8.310 nan 0.000 0.499 61 A N 0.040 122.908 122.820 0.081 0.000 2.167 61 A HA 0.644 4.964 4.320 0.001 0.000 0.214 61 A C 1.270 178.859 177.584 0.007 0.000 1.151 61 A CA 0.675 52.736 52.037 0.042 0.000 0.735 61 A CB -1.349 17.673 19.000 0.037 0.000 0.802 61 A HN 1.553 nan 8.150 nan 0.000 0.467 62 A N -0.627 122.206 122.820 0.023 0.000 2.498 62 A HA 0.461 4.782 4.320 0.001 0.000 0.239 62 A C 1.540 179.106 177.584 -0.031 0.000 1.068 62 A CA 0.330 52.371 52.037 0.007 0.000 0.766 62 A CB 0.037 19.055 19.000 0.029 0.000 1.003 62 A HN 1.206 nan 8.150 nan 0.000 0.497 63 A N 1.348 124.146 122.820 -0.038 0.000 2.125 63 A HA -0.084 4.237 4.320 0.001 0.000 0.219 63 A C 1.213 178.760 177.584 -0.060 0.000 1.156 63 A CA 1.696 53.693 52.037 -0.066 0.000 0.671 63 A CB -0.322 18.651 19.000 -0.045 0.000 0.794 63 A HN 0.879 nan 8.150 nan 0.000 0.459 64 D N -0.850 119.539 120.400 -0.018 0.000 2.462 64 D HA 0.410 5.050 4.640 0.001 0.000 0.221 64 D C 0.534 176.869 176.300 0.059 0.000 1.173 64 D CA 0.403 54.411 54.000 0.013 0.000 0.831 64 D CB -0.391 40.423 40.800 0.023 0.000 1.001 64 D HN 0.291 nan 8.370 nan 0.000 0.499 65 A N 0.883 123.738 122.820 0.060 0.000 2.429 65 A HA 0.309 4.630 4.320 0.001 0.000 0.242 65 A C 0.239 178.015 177.584 0.321 0.000 1.088 65 A CA 0.019 52.160 52.037 0.174 0.000 0.784 65 A CB 0.455 19.561 19.000 0.177 0.000 1.038 65 A HN 0.169 nan 8.150 nan 0.000 0.501 66 K N 0.187 120.811 120.400 0.375 0.000 2.259 66 K HA 0.486 4.807 4.320 0.001 0.000 0.249 66 K C -1.118 175.558 176.600 0.126 0.000 0.942 66 K CA -0.844 55.627 56.287 0.306 0.000 0.816 66 K CB 2.133 34.794 32.500 0.268 0.000 1.155 66 K HN 0.382 nan 8.250 nan 0.000 0.428 67 V N 3.697 123.504 119.914 -0.177 0.000 2.458 67 V HA -0.080 4.040 4.120 0.001 0.000 0.287 67 V C 0.521 176.386 176.094 -0.381 0.000 1.009 67 V CA 0.755 62.719 62.300 -0.562 0.000 1.091 67 V CB -0.054 31.427 31.823 -0.570 0.000 0.960 67 V HN 0.908 nan 8.190 nan 0.000 0.476 68 D N 2.079 122.374 120.400 -0.176 0.000 2.469 68 D HA 0.133 4.774 4.640 0.001 0.000 0.213 68 D C 0.445 177.040 176.300 0.492 0.000 1.135 68 D CA 0.026 54.069 54.000 0.071 0.000 0.834 68 D CB 0.818 41.741 40.800 0.205 0.000 1.009 68 D HN 0.419 nan 8.370 nan 0.000 0.507 69 S N -0.706 115.195 115.700 0.336 0.000 2.572 69 S HA 0.556 5.027 4.470 0.001 0.000 0.274 69 S C -1.721 172.977 174.600 0.162 0.000 1.150 69 S CA -0.783 57.648 58.200 0.385 0.000 0.944 69 S CB 1.075 64.382 63.200 0.178 0.000 1.071 69 S HN 0.066 nan 8.310 nan 0.000 0.479 70 K N 2.508 123.042 120.400 0.222 0.000 2.541 70 K HA 0.632 4.952 4.320 0.001 0.000 0.250 70 K C -1.391 175.373 176.600 0.274 0.000 0.950 70 K CA -0.664 55.689 56.287 0.109 0.000 0.805 70 K CB 2.064 34.481 32.500 -0.138 0.000 1.166 70 K HN 0.531 nan 8.250 nan 0.000 0.430 71 S N 2.014 117.831 115.700 0.194 0.000 2.548 71 S HA 0.517 4.987 4.470 0.001 0.000 0.286 71 S C -1.446 173.174 174.600 0.033 0.000 1.098 71 S CA -0.955 57.374 58.200 0.216 0.000 0.930 71 S CB 1.986 65.296 63.200 0.185 0.000 1.070 71 S HN 0.618 nan 8.310 nan 0.000 0.480 72 Q N 0.140 119.900 119.800 -0.067 0.000 2.435 72 Q HA 0.680 5.021 4.340 0.001 0.000 0.282 72 Q C -1.872 173.817 176.000 -0.518 0.000 1.020 72 Q CA -0.739 54.747 55.803 -0.528 0.000 0.820 72 Q CB 1.264 29.374 28.738 -1.047 0.000 1.436 72 Q HN 0.534 nan 8.270 nan 0.000 0.395 73 E N 0.885 120.616 120.200 -0.782 0.000 2.256 73 E HA 0.397 4.748 4.350 0.001 0.000 0.268 73 E C -1.084 175.285 176.600 -0.385 0.000 0.877 73 E CA -0.916 55.135 56.400 -0.581 0.000 0.757 73 E CB 1.579 30.951 29.700 -0.546 0.000 1.183 73 E HN 0.740 nan 8.360 nan 0.000 0.418 74 K N 1.155 121.465 120.400 -0.150 0.000 3.281 74 K HA -0.215 4.106 4.320 0.001 0.000 0.295 74 K C 0.674 177.259 176.600 -0.026 0.000 1.233 74 K CA 0.485 56.760 56.287 -0.021 0.000 0.866 74 K CB -1.086 31.333 32.500 -0.135 0.000 1.265 74 K HN 0.545 nan 8.250 nan 0.000 0.482 75 L N -0.297 120.851 121.223 -0.125 0.000 2.470 75 L HA 0.221 4.561 4.340 0.001 0.000 0.219 75 L C 0.675 177.501 176.870 -0.074 0.000 1.071 75 L CA 0.149 54.922 54.840 -0.111 0.000 0.850 75 L CB 0.231 42.143 42.059 -0.245 0.000 1.040 75 L HN 0.073 nan 8.230 nan 0.000 0.475 76 L N 0.246 121.388 121.223 -0.136 0.000 2.329 76 L HA 0.663 5.003 4.340 0.001 0.000 0.279 76 L C -0.169 176.464 176.870 -0.396 0.000 1.014 76 L CA -0.498 54.241 54.840 -0.169 0.000 0.814 76 L CB 1.804 43.775 42.059 -0.146 0.000 1.257 76 L HN -0.089 nan 8.230 nan 0.000 0.424 77 A N 4.289 126.842 122.820 -0.445 0.000 2.312 77 A HA 0.852 5.173 4.320 0.001 0.000 0.328 77 A C -2.424 174.848 177.584 -0.520 0.000 1.158 77 A CA -1.500 50.024 52.037 -0.855 0.000 0.821 77 A CB 0.542 19.269 19.000 -0.454 0.000 1.170 77 A HN 0.477 nan 8.150 nan 0.000 0.490 78 P HA 0.106 nan 4.420 nan 0.000 0.271 78 P C 0.710 177.938 177.300 -0.119 0.000 1.218 78 P CA 0.083 63.068 63.100 -0.193 0.000 0.780 78 P CB 1.247 32.908 31.700 -0.064 0.000 0.901 79 S N 1.854 117.524 115.700 -0.050 0.000 2.395 79 S HA 0.130 4.600 4.470 0.001 0.000 0.225 79 S C 1.017 175.611 174.600 -0.011 0.000 1.027 79 S CA 0.588 58.771 58.200 -0.029 0.000 0.965 79 S CB -0.279 62.915 63.200 -0.010 0.000 0.812 79 S HN 0.675 nan 8.310 nan 0.000 0.482 80 A N 2.108 124.932 122.820 0.006 0.000 3.158 80 A HA 0.539 4.859 4.320 0.001 0.000 0.302 80 A C -3.144 174.464 177.584 0.040 0.000 1.162 80 A CA -1.195 50.854 52.037 0.020 0.000 0.824 80 A CB 0.626 19.639 19.000 0.021 0.000 1.322 80 A HN 0.316 nan 8.150 nan 0.000 0.510 81 P HA 0.229 nan 4.420 nan 0.000 0.276 81 P C 0.430 177.780 177.300 0.083 0.000 1.243 81 P CA 0.471 63.625 63.100 0.091 0.000 0.768 81 P CB 1.041 32.815 31.700 0.123 0.000 0.856 82 T N -0.051 114.554 114.554 0.084 0.000 3.399 82 T HA 0.172 4.522 4.350 0.001 0.000 0.305 82 T C 0.237 174.984 174.700 0.079 0.000 0.983 82 T CA -0.419 61.725 62.100 0.072 0.000 0.967 82 T CB -0.463 68.439 68.868 0.057 0.000 1.186 82 T HN 0.132 nan 8.240 nan 0.000 0.504 83 L N 3.886 125.166 121.223 0.095 0.000 2.426 83 L HA 0.653 4.993 4.340 0.001 0.000 0.271 83 L C 0.189 177.115 176.870 0.093 0.000 1.169 83 L CA 0.865 55.765 54.840 0.100 0.000 0.836 83 L CB 0.784 42.907 42.059 0.106 0.000 1.112 83 L HN 0.565 nan 8.230 nan 0.000 0.465 84 T N 1.518 116.129 114.554 0.096 0.000 2.838 84 T HA 0.343 4.693 4.350 0.001 0.000 0.292 84 T C 0.546 175.308 174.700 0.104 0.000 1.113 84 T CA -0.421 61.729 62.100 0.083 0.000 1.008 84 T CB 0.716 69.626 68.868 0.070 0.000 1.259 84 T HN 0.573 nan 8.240 nan 0.000 0.520 85 L N 1.470 122.739 121.223 0.078 0.000 2.093 85 L HA 0.238 4.579 4.340 0.001 0.000 0.208 85 L C 2.774 179.728 176.870 0.141 0.000 1.085 85 L CA 2.489 57.385 54.840 0.093 0.000 0.755 85 L CB -1.495 40.587 42.059 0.039 0.000 0.904 85 L HN 0.938 nan 8.230 nan 0.000 0.435 86 A N -0.149 122.727 122.820 0.093 0.000 1.873 86 A HA -0.295 4.026 4.320 0.001 0.000 0.218 86 A C 2.323 179.957 177.584 0.084 0.000 1.193 86 A CA 2.345 54.428 52.037 0.078 0.000 0.629 86 A CB -0.620 18.411 19.000 0.051 0.000 0.826 86 A HN 0.540 nan 8.150 nan 0.000 0.447 87 K N -1.688 118.767 120.400 0.091 0.000 2.103 87 K HA -0.136 4.185 4.320 0.001 0.000 0.207 87 K C 1.789 178.442 176.600 0.088 0.000 1.048 87 K CA 1.584 57.917 56.287 0.078 0.000 0.930 87 K CB -0.355 32.195 32.500 0.082 0.000 0.716 87 K HN 0.548 nan 8.250 nan 0.000 0.444 88 F N 2.699 122.649 119.950 0.001 0.000 2.146 88 F HA -0.146 4.381 4.527 0.001 0.000 0.298 88 F C 1.610 177.396 175.800 -0.025 0.000 1.096 88 F CA 1.323 59.316 58.000 -0.012 0.000 1.275 88 F CB -0.104 38.886 39.000 -0.016 0.000 1.008 88 F HN 0.008 nan 8.300 nan 0.000 0.480 89 N N 0.473 119.235 118.700 0.104 0.000 2.453 89 N HA -0.147 4.594 4.740 0.001 0.000 0.183 89 N C 1.613 177.066 175.510 -0.095 0.000 1.041 89 N CA 0.988 54.031 53.050 -0.012 0.000 0.900 89 N CB -0.343 38.188 38.487 0.074 0.000 0.961 89 N HN 0.561 nan 8.380 nan 0.000 0.443 90 Q N 0.128 119.882 119.800 -0.076 0.000 2.245 90 Q HA 0.077 4.418 4.340 0.001 0.000 0.201 90 Q C 0.088 176.014 176.000 -0.123 0.000 0.955 90 Q CA 0.188 55.947 55.803 -0.073 0.000 0.870 90 Q CB 0.412 29.131 28.738 -0.032 0.000 0.945 90 Q HN 0.050 nan 8.270 nan 0.000 0.461 91 V N 2.561 122.354 119.914 -0.201 0.000 2.540 91 V HA -0.009 4.111 4.120 0.001 0.000 0.297 91 V C 0.433 176.371 176.094 -0.260 0.000 1.024 91 V CA 0.465 62.620 62.300 -0.241 0.000 1.105 91 V CB 0.273 31.895 31.823 -0.336 0.000 0.938 91 V HN 0.285 nan 8.190 nan 0.000 0.482 92 T N 2.066 116.511 114.554 -0.182 0.000 2.841 92 T HA 0.594 4.945 4.350 0.001 0.000 0.283 92 T C -0.507 174.097 174.700 -0.161 0.000 1.000 92 T CA -0.811 61.193 62.100 -0.161 0.000 0.977 92 T CB 1.545 70.350 68.868 -0.106 0.000 0.979 92 T HN 0.272 nan 8.240 nan 0.000 0.446 93 V N 3.391 123.204 119.914 -0.167 0.000 2.584 93 V HA 0.393 4.513 4.120 0.001 0.000 0.303 93 V C 1.750 177.778 176.094 -0.109 0.000 1.035 93 V CA 1.863 64.069 62.300 -0.157 0.000 1.172 93 V CB 0.025 31.764 31.823 -0.139 0.000 0.896 93 V HN 1.497 nan 8.190 nan 0.000 0.486 94 G N 3.992 112.733 108.800 -0.098 0.000 2.231 94 G HA2 -0.194 3.766 3.960 0.001 0.000 0.206 94 G HA3 -0.194 3.766 3.960 0.001 0.000 0.206 94 G C 0.114 174.997 174.900 -0.028 0.000 0.996 94 G CA -0.019 45.048 45.100 -0.054 0.000 0.645 94 G HN 0.523 nan 8.290 nan 0.000 0.498 95 M N 2.258 121.837 119.600 -0.034 0.000 2.226 95 M HA 0.445 4.925 4.480 0.001 0.000 0.324 95 M C 1.506 177.859 176.300 0.088 0.000 1.112 95 M CA 0.683 55.990 55.300 0.013 0.000 1.176 95 M CB 0.737 33.339 32.600 0.003 0.000 1.430 95 M HN 0.437 nan 8.290 nan 0.000 0.462 96 T N -1.425 113.192 114.554 0.105 0.000 2.847 96 T HA 0.280 4.630 4.350 0.001 0.000 0.279 96 T C 1.023 175.850 174.700 0.211 0.000 0.984 96 T CA -0.709 61.477 62.100 0.144 0.000 0.988 96 T CB 1.118 70.026 68.868 0.065 0.000 1.040 96 T HN 0.747 nan 8.240 nan 0.000 0.528 97 R N 0.374 120.943 120.500 0.116 0.000 2.096 97 R HA -0.152 4.188 4.340 0.001 0.000 0.240 97 R C 2.594 178.890 176.300 -0.006 0.000 1.139 97 R CA 1.699 57.741 56.100 -0.097 0.000 0.952 97 R CB -1.081 29.005 30.300 -0.358 0.000 0.854 97 R HN 0.865 nan 8.270 nan 0.000 0.436 98 A N 0.799 123.619 122.820 0.001 0.000 1.883 98 A HA -0.256 4.065 4.320 0.001 0.000 0.217 98 A C 2.071 179.675 177.584 0.033 0.000 1.186 98 A CA 1.668 53.711 52.037 0.011 0.000 0.624 98 A CB -0.562 18.443 19.000 0.008 0.000 0.822 98 A HN 0.496 nan 8.150 nan 0.000 0.444 99 Q N -0.559 119.269 119.800 0.048 0.000 2.050 99 Q HA -0.128 4.213 4.340 0.001 0.000 0.202 99 Q C 2.185 178.220 176.000 0.059 0.000 0.980 99 Q CA 1.719 57.549 55.803 0.046 0.000 0.840 99 Q CB -0.463 28.299 28.738 0.040 0.000 0.898 99 Q HN 0.495 nan 8.270 nan 0.000 0.424 100 V N 1.365 121.345 119.914 0.109 0.000 2.255 100 V HA -0.271 3.850 4.120 0.001 0.000 0.247 100 V C 2.238 178.393 176.094 0.101 0.000 1.051 100 V CA 1.667 64.044 62.300 0.129 0.000 1.018 100 V CB -0.591 31.413 31.823 0.301 0.000 0.641 100 V HN 0.360 nan 8.190 nan 0.000 0.445 101 L N 0.059 121.336 121.223 0.089 0.000 2.131 101 L HA -0.150 4.191 4.340 0.001 0.000 0.210 101 L C 2.688 179.587 176.870 0.048 0.000 1.092 101 L CA 1.454 56.332 54.840 0.063 0.000 0.759 101 L CB -0.815 41.265 42.059 0.035 0.000 0.903 101 L HN 0.387 nan 8.230 nan 0.000 0.435 102 A N -0.528 122.316 122.820 0.040 0.000 2.019 102 A HA -0.156 4.164 4.320 0.001 0.000 0.219 102 A C 2.314 179.917 177.584 0.031 0.000 1.164 102 A CA 2.138 54.194 52.037 0.031 0.000 0.644 102 A CB -0.596 18.419 19.000 0.024 0.000 0.805 102 A HN 0.387 nan 8.150 nan 0.000 0.449 103 T N -0.781 113.794 114.554 0.034 0.000 2.894 103 T HA -0.000 4.351 4.350 0.001 0.000 0.258 103 T C 1.808 176.533 174.700 0.041 0.000 1.043 103 T CA 1.549 63.665 62.100 0.028 0.000 1.141 103 T CB -0.204 68.671 68.868 0.011 0.000 0.873 103 T HN 0.600 nan 8.240 nan 0.000 0.449 104 V N -1.252 118.696 119.914 0.056 0.000 3.590 104 V HA 0.630 4.751 4.120 0.001 0.000 0.265 104 V C 0.839 176.975 176.094 0.070 0.000 1.239 104 V CA 0.309 62.653 62.300 0.074 0.000 1.117 104 V CB -0.828 31.053 31.823 0.097 0.000 0.818 104 V HN 0.552 nan 8.190 nan 0.000 0.451 105 G N 0.562 109.397 108.800 0.058 0.000 3.233 105 G HA2 -0.100 3.860 3.960 0.001 0.000 0.686 105 G HA3 -0.100 3.860 3.960 0.001 0.000 0.686 105 G C -0.212 174.719 174.900 0.052 0.000 1.153 105 G CA 0.008 45.139 45.100 0.053 0.000 0.853 105 G HN 0.132 nan 8.290 nan 0.000 0.582 106 Q N 0.708 120.532 119.800 0.041 0.000 2.226 106 Q HA -0.049 4.292 4.340 0.001 0.000 0.204 106 Q C 2.260 178.282 176.000 0.037 0.000 0.975 106 Q CA 1.971 57.795 55.803 0.035 0.000 0.866 106 Q CB 0.017 28.771 28.738 0.027 0.000 0.915 106 Q HN 1.247 nan 8.270 nan 0.000 0.440 107 G N -0.704 108.120 108.800 0.040 0.000 3.575 107 G HA2 0.140 4.101 3.960 0.001 0.000 0.273 107 G HA3 0.140 4.101 3.960 0.001 0.000 0.273 107 G C 0.898 175.831 174.900 0.055 0.000 1.053 107 G CA -0.152 44.971 45.100 0.038 0.000 0.803 107 G HN 0.144 nan 8.290 nan 0.000 0.528 108 S N -0.391 115.354 115.700 0.075 0.000 2.501 108 S HA 0.102 4.573 4.470 0.001 0.000 0.220 108 S C 0.831 175.518 174.600 0.146 0.000 0.997 108 S CA -0.023 58.244 58.200 0.111 0.000 0.919 108 S CB 0.171 63.432 63.200 0.101 0.000 0.778 108 S HN 0.439 nan 8.310 nan 0.000 0.523 109 c N 1.850 120.516 118.600 0.110 0.000 2.562 109 c HA 0.841 5.411 4.570 0.001 0.000 0.332 109 c C 0.535 174.689 174.090 0.108 0.000 1.201 109 c CA -1.020 55.375 56.329 0.110 0.000 1.803 109 c CB 1.399 43.968 42.510 0.098 0.000 2.328 109 c HN 0.488 nan 8.230 nan 0.000 0.500 110 T N -1.779 112.854 114.554 0.131 0.000 2.906 110 T HA 0.569 4.920 4.350 0.001 0.000 0.295 110 T C -0.651 174.139 174.700 0.151 0.000 1.075 110 T CA -0.358 61.803 62.100 0.102 0.000 1.005 110 T CB 1.215 70.112 68.868 0.048 0.000 1.136 110 T HN 0.561 nan 8.240 nan 0.000 0.498 111 T N 2.571 117.224 114.554 0.164 0.000 2.761 111 T HA 0.142 4.493 4.350 0.001 0.000 0.296 111 T C 0.041 174.914 174.700 0.288 0.000 0.934 111 T CA -0.523 61.719 62.100 0.237 0.000 1.091 111 T CB 0.503 69.527 68.868 0.260 0.000 0.896 111 T HN 0.688 nan 8.240 nan 0.000 0.515 112 W N 3.751 125.116 121.300 0.109 0.000 2.539 112 W HA 0.336 4.996 4.660 0.000 0.000 0.299 112 W C 0.625 177.201 176.519 0.094 0.000 1.165 112 W CA 0.234 57.616 57.345 0.063 0.000 1.400 112 W CB -0.246 29.254 29.460 0.066 0.000 1.123 112 W HN 0.520 nan 8.180 nan 0.000 0.533 113 S N 0.001 115.898 115.700 0.329 0.000 2.540 113 S HA 0.434 4.905 4.470 0.001 0.000 0.275 113 S C -1.583 173.150 174.600 0.221 0.000 1.123 113 S CA -0.559 57.758 58.200 0.195 0.000 0.907 113 S CB 1.593 64.765 63.200 -0.046 0.000 1.081 113 S HN 0.116 nan 8.310 nan 0.000 0.476 114 E N 2.898 123.266 120.200 0.281 0.000 2.274 114 E HA 0.408 4.758 4.350 0.001 0.000 0.269 114 E C -2.113 174.670 176.600 0.304 0.000 0.891 114 E CA -0.573 55.969 56.400 0.237 0.000 0.784 114 E CB 1.359 31.272 29.700 0.354 0.000 1.225 114 E HN 0.700 nan 8.360 nan 0.000 0.412 115 Y N 4.199 124.440 120.300 -0.098 0.000 2.406 115 Y HA 0.436 4.987 4.550 0.001 0.000 0.340 115 Y C -1.907 173.812 175.900 -0.302 0.000 0.975 115 Y CA -0.889 57.183 58.100 -0.046 0.000 1.056 115 Y CB 1.270 39.742 38.460 0.021 0.000 1.210 115 Y HN 0.477 nan 8.280 nan 0.000 0.448 116 Y N 8.181 128.284 120.300 -0.328 0.000 2.593 116 Y HA 0.303 4.854 4.550 0.001 0.000 0.331 116 Y C -1.814 173.739 175.900 -0.578 0.000 0.986 116 Y CA -2.425 55.449 58.100 -0.376 0.000 1.262 116 Y CB 0.857 39.264 38.460 -0.089 0.000 1.098 116 Y HN 0.543 nan 8.280 nan 0.000 0.506 117 P HA -0.119 nan 4.420 nan 0.000 0.223 117 P C 0.731 177.976 177.300 -0.092 0.000 1.151 117 P CA 1.123 63.893 63.100 -0.550 0.000 0.787 117 P CB 0.477 31.941 31.700 -0.394 0.000 0.788 118 A N -1.594 121.208 122.820 -0.031 0.000 2.630 118 A HA 0.172 4.492 4.320 0.001 0.000 0.290 118 A C 0.101 177.725 177.584 0.068 0.000 1.267 118 A CA -0.768 51.286 52.037 0.029 0.000 0.950 118 A CB -1.343 17.658 19.000 0.001 0.000 1.144 118 A HN 0.057 nan 8.150 nan 0.000 0.527 119 Y N 1.779 122.089 120.300 0.018 0.000 2.987 119 Y HA 0.018 4.569 4.550 0.001 0.000 0.339 119 Y C -0.667 175.234 175.900 0.002 0.000 1.272 119 Y CA -0.082 58.024 58.100 0.009 0.000 1.562 119 Y CB 0.846 39.343 38.460 0.061 0.000 1.253 119 Y HN 0.341 nan 8.280 nan 0.000 0.604 120 P HA -0.045 nan 4.420 nan 0.000 0.241 120 P C 0.236 177.224 177.300 -0.519 0.000 1.191 120 P CA 0.366 62.720 63.100 -1.243 0.000 0.771 120 P CB 0.171 31.305 31.700 -0.943 0.000 0.929 121 S N 0.660 116.212 115.700 -0.248 0.000 2.569 121 S HA 0.102 4.573 4.470 0.001 0.000 0.274 121 S C 1.420 176.010 174.600 -0.016 0.000 1.353 121 S CA 0.558 58.691 58.200 -0.112 0.000 1.023 121 S CB 0.236 63.404 63.200 -0.055 0.000 0.876 121 S HN 0.335 nan 8.310 nan 0.000 0.540 122 T N 0.910 115.482 114.554 0.030 0.000 3.069 122 T HA 0.452 4.803 4.350 0.001 0.000 0.252 122 T C 0.456 175.222 174.700 0.110 0.000 1.053 122 T CA 0.195 62.404 62.100 0.181 0.000 0.964 122 T CB -0.109 68.826 68.868 0.112 0.000 1.005 122 T HN 0.735 nan 8.240 nan 0.000 0.532 123 A N 0.732 123.575 122.820 0.038 0.000 2.454 123 A HA 0.576 4.897 4.320 0.001 0.000 0.260 123 A C 1.641 179.208 177.584 -0.028 0.000 1.106 123 A CA 0.164 52.201 52.037 0.000 0.000 0.780 123 A CB -0.997 17.999 19.000 -0.008 0.000 1.044 123 A HN 1.422 nan 8.150 nan 0.000 0.498 124 G N 1.216 109.988 108.800 -0.046 0.000 2.159 124 G HA2 -0.119 3.842 3.960 0.001 0.000 0.256 124 G HA3 -0.119 3.842 3.960 0.001 0.000 0.256 124 G C 0.550 175.365 174.900 -0.141 0.000 0.977 124 G CA 0.205 45.261 45.100 -0.073 0.000 0.652 124 G HN 2.097 nan 8.290 nan 0.000 0.531 125 V N 2.427 122.229 119.914 -0.185 0.000 2.625 125 V HA 0.435 4.555 4.120 0.001 0.000 0.305 125 V C 1.024 176.971 176.094 -0.246 0.000 1.055 125 V CA 1.548 63.616 62.300 -0.388 0.000 1.209 125 V CB 0.568 32.082 31.823 -0.514 0.000 0.877 125 V HN 1.244 nan 8.190 nan 0.000 0.489 126 T N 5.964 120.380 114.554 -0.230 0.000 2.771 126 T HA 0.637 4.987 4.350 0.001 0.000 0.281 126 T C -0.815 173.864 174.700 -0.035 0.000 0.982 126 T CA -0.778 61.287 62.100 -0.057 0.000 0.978 126 T CB 1.439 70.329 68.868 0.037 0.000 0.930 126 T HN 0.828 nan 8.240 nan 0.000 0.447 127 L N 2.696 123.950 121.223 0.051 0.000 2.356 127 L HA 0.777 5.118 4.340 0.001 0.000 0.277 127 L C -0.381 176.633 176.870 0.240 0.000 0.996 127 L CA -0.250 54.648 54.840 0.098 0.000 0.822 127 L CB 2.229 44.289 42.059 0.003 0.000 1.256 127 L HN 0.876 nan 8.230 nan 0.000 0.413 128 S N 5.599 121.443 115.700 0.240 0.000 2.473 128 S HA 0.798 5.268 4.470 0.001 0.000 0.307 128 S C -1.012 173.834 174.600 0.409 0.000 1.094 128 S CA -0.624 57.779 58.200 0.339 0.000 1.070 128 S CB 0.683 64.029 63.200 0.245 0.000 1.019 128 S HN 0.643 nan 8.310 nan 0.000 0.480 129 L N 3.215 124.726 121.223 0.480 0.000 2.342 129 L HA 0.613 4.954 4.340 0.001 0.000 0.271 129 L C -0.297 176.822 176.870 0.414 0.000 1.008 129 L CA -0.777 54.300 54.840 0.395 0.000 0.818 129 L CB 2.414 44.671 42.059 0.329 0.000 1.296 129 L HN 0.569 nan 8.230 nan 0.000 0.427 130 S N 0.624 116.464 115.700 0.233 0.000 2.449 130 S HA 0.579 5.050 4.470 0.001 0.000 0.310 130 S C -0.780 173.596 174.600 -0.374 0.000 1.096 130 S CA -0.592 57.571 58.200 -0.061 0.000 1.095 130 S CB 1.237 64.345 63.200 -0.152 0.000 1.007 130 S HN 0.536 nan 8.310 nan 0.000 0.474 131 c N 3.020 121.279 118.600 -0.568 0.000 2.561 131 c HA 0.823 5.394 4.570 0.001 0.000 0.319 131 c C -0.794 172.837 174.090 -0.766 0.000 1.198 131 c CA -0.914 55.152 56.329 -0.439 0.000 1.665 131 c CB 0.135 42.614 42.510 -0.051 0.000 2.258 131 c HN 0.846 nan 8.230 nan 0.000 0.493 132 F N 0.710 120.667 119.950 0.013 0.000 2.588 132 F HA 0.446 4.974 4.527 0.001 0.000 0.310 132 F C 0.061 175.880 175.800 0.031 0.000 1.082 132 F CA -0.805 57.194 58.000 -0.003 0.000 0.929 132 F CB 1.092 40.068 39.000 -0.040 0.000 1.254 132 F HN 0.618 nan 8.300 nan 0.000 0.455 133 D N 0.248 120.785 120.400 0.228 0.000 2.377 133 D HA 0.138 4.779 4.640 0.001 0.000 0.245 133 D C 1.230 177.620 176.300 0.151 0.000 1.196 133 D CA -0.548 53.546 54.000 0.156 0.000 0.962 133 D CB 0.531 41.401 40.800 0.117 0.000 1.127 133 D HN 0.386 nan 8.370 nan 0.000 0.471 134 V N 0.011 119.988 119.914 0.105 0.000 2.252 134 V HA -0.285 3.836 4.120 0.001 0.000 0.255 134 V C 0.644 176.785 176.094 0.077 0.000 1.071 134 V CA 2.516 64.865 62.300 0.081 0.000 1.050 134 V CB -0.442 31.418 31.823 0.060 0.000 0.654 134 V HN 0.592 nan 8.190 nan 0.000 0.448 135 D N -0.866 119.582 120.400 0.080 0.000 2.463 135 D HA 0.252 4.893 4.640 0.001 0.000 0.224 135 D C 1.491 177.842 176.300 0.086 0.000 1.174 135 D CA 0.814 54.854 54.000 0.067 0.000 0.829 135 D CB 0.511 41.343 40.800 0.053 0.000 0.993 135 D HN 0.578 nan 8.370 nan 0.000 0.497 136 G N 0.029 108.907 108.800 0.131 0.000 2.396 136 G HA2 -0.189 3.771 3.960 0.001 0.000 0.214 136 G HA3 -0.189 3.771 3.960 0.001 0.000 0.214 136 G C 0.579 175.548 174.900 0.114 0.000 1.166 136 G CA 0.070 45.291 45.100 0.203 0.000 0.793 136 G HN 0.257 nan 8.290 nan 0.000 0.533 137 Y N 1.615 121.726 120.300 -0.315 0.000 2.511 137 Y HA 0.449 4.999 4.550 0.001 0.000 0.332 137 Y C -0.024 175.748 175.900 -0.214 0.000 1.177 137 Y CA -0.487 57.184 58.100 -0.714 0.000 1.422 137 Y CB 0.925 38.750 38.460 -1.057 0.000 1.271 137 Y HN 0.019 nan 8.280 nan 0.000 0.550 138 S N 3.189 118.340 115.700 -0.914 0.000 2.668 138 S HA 0.299 4.769 4.470 0.001 0.000 0.277 138 S C 0.040 174.122 174.600 -0.863 0.000 1.170 138 S CA -0.181 57.621 58.200 -0.663 0.000 0.994 138 S CB 0.609 63.660 63.200 -0.250 0.000 1.051 138 S HN 0.806 nan 8.310 nan 0.000 0.484 139 S N 2.341 117.654 115.700 -0.645 0.000 2.575 139 S HA 0.064 4.535 4.470 0.001 0.000 0.215 139 S C 1.212 175.772 174.600 -0.067 0.000 0.966 139 S CA 0.711 58.743 58.200 -0.281 0.000 0.911 139 S CB -0.209 63.009 63.200 0.030 0.000 0.780 139 S HN 0.875 nan 8.310 nan 0.000 0.514 140 T N -3.670 110.798 114.554 -0.145 0.000 2.969 140 T HA 0.555 4.906 4.350 0.001 0.000 0.258 140 T C 0.944 175.531 174.700 -0.189 0.000 0.962 140 T CA 0.335 62.381 62.100 -0.090 0.000 0.903 140 T CB 0.431 69.267 68.868 -0.053 0.000 1.177 140 T HN 0.431 nan 8.240 nan 0.000 0.511 141 G N 0.591 109.238 108.800 -0.255 0.000 3.340 141 G HA2 0.632 4.592 3.960 0.001 0.000 0.176 141 G HA3 0.632 4.592 3.960 0.001 0.000 0.176 141 G C -1.517 173.071 174.900 -0.521 0.000 1.103 141 G CA -0.950 43.975 45.100 -0.293 0.000 0.779 141 G HN 0.202 nan 8.290 nan 0.000 0.673 142 F N 0.080 119.904 119.950 -0.209 0.000 2.450 142 F HA 0.577 5.105 4.527 0.001 0.000 0.332 142 F C -0.350 175.362 175.800 -0.146 0.000 1.093 142 F CA -0.769 57.071 58.000 -0.267 0.000 1.003 142 F CB 1.428 40.321 39.000 -0.180 0.000 1.151 142 F HN 0.169 nan 8.300 nan 0.000 0.474 143 Y N 1.343 121.681 120.300 0.064 0.000 2.578 143 Y HA 0.192 4.742 4.550 0.001 0.000 0.339 143 Y C 0.782 176.745 175.900 0.105 0.000 1.231 143 Y CA -0.624 57.521 58.100 0.076 0.000 1.461 143 Y CB 0.269 38.821 38.460 0.153 0.000 1.323 143 Y HN 0.354 nan 8.280 nan 0.000 0.590 144 R N 1.535 122.208 120.500 0.289 0.000 3.194 144 R HA 0.456 4.797 4.340 0.001 0.000 0.306 144 R C -0.269 176.148 176.300 0.195 0.000 1.347 144 R CA -0.163 56.051 56.100 0.189 0.000 1.540 144 R CB 0.281 30.657 30.300 0.127 0.000 1.352 144 R HN 0.919 nan 8.270 nan 0.000 0.621 145 G N 1.072 110.008 108.800 0.226 0.000 3.445 145 G HA2 -0.143 3.817 3.960 0.001 0.000 0.686 145 G HA3 -0.143 3.817 3.960 0.001 0.000 0.686 145 G C -0.470 174.555 174.900 0.208 0.000 1.113 145 G CA -0.244 44.973 45.100 0.195 0.000 0.974 145 G HN 0.496 nan 8.290 nan 0.000 0.492 146 S N 0.569 116.378 115.700 0.182 0.000 2.643 146 S HA 1.077 5.548 4.470 0.001 0.000 0.270 146 S C -0.272 174.413 174.600 0.142 0.000 1.166 146 S CA 0.105 58.325 58.200 0.035 0.000 0.815 146 S CB 1.801 64.941 63.200 -0.101 0.000 1.139 146 S HN 2.641 nan 8.310 nan 0.000 0.472 147 A N 0.613 123.469 122.820 0.061 0.000 2.549 147 A HA 0.751 5.072 4.320 0.001 0.000 0.297 147 A C -1.413 176.384 177.584 0.355 0.000 1.061 147 A CA -0.596 51.568 52.037 0.212 0.000 0.690 147 A CB 1.208 20.292 19.000 0.141 0.000 1.287 147 A HN 1.068 nan 8.150 nan 0.000 0.402 148 H N 1.914 121.215 119.070 0.386 0.000 2.511 148 H HA 0.612 5.169 4.556 0.001 0.000 0.328 148 H C -1.788 173.695 175.328 0.258 0.000 1.044 148 H CA -0.805 55.480 56.048 0.394 0.000 1.212 148 H CB 0.828 30.942 29.762 0.585 0.000 1.428 148 H HN 0.393 nan 8.280 nan 0.000 0.483 149 L N 4.715 126.074 121.223 0.227 0.000 2.319 149 L HA 0.426 4.767 4.340 0.001 0.000 0.281 149 L C -0.265 176.550 176.870 -0.092 0.000 1.005 149 L CA -0.408 54.426 54.840 -0.011 0.000 0.828 149 L CB 1.190 43.339 42.059 0.150 0.000 1.227 149 L HN 0.684 nan 8.230 nan 0.000 0.415 150 A N 3.992 126.596 122.820 -0.360 0.000 2.288 150 A HA 0.851 5.172 4.320 0.001 0.000 0.320 150 A C -1.041 176.366 177.584 -0.295 0.000 1.217 150 A CA -0.236 51.672 52.037 -0.213 0.000 0.840 150 A CB 0.211 19.061 19.000 -0.250 0.000 1.179 150 A HN 0.420 nan 8.150 nan 0.000 0.504 151 F N 0.542 120.469 119.950 -0.037 0.000 2.546 151 F HA 0.651 5.179 4.527 0.001 0.000 0.320 151 F C 0.506 176.280 175.800 -0.044 0.000 1.076 151 F CA -0.301 57.678 58.000 -0.036 0.000 0.928 151 F CB 2.855 41.842 39.000 -0.022 0.000 1.189 151 F HN 0.405 nan 8.300 nan 0.000 0.465 152 T N 1.705 116.340 114.554 0.135 0.000 2.881 152 T HA 0.281 4.631 4.350 0.001 0.000 0.291 152 T C -0.949 173.779 174.700 0.047 0.000 0.990 152 T CA -0.730 61.401 62.100 0.053 0.000 0.976 152 T CB 1.095 69.972 68.868 0.014 0.000 0.970 152 T HN 0.640 nan 8.240 nan 0.000 0.438 153 D N 2.188 122.593 120.400 0.008 0.000 2.800 153 D HA -0.180 4.460 4.640 0.001 0.000 0.232 153 D C 1.232 177.550 176.300 0.029 0.000 1.137 153 D CA 1.708 55.710 54.000 0.003 0.000 0.718 153 D CB -1.212 39.590 40.800 0.003 0.000 1.084 153 D HN 1.288 nan 8.370 nan 0.000 0.432 154 G N -1.545 107.282 108.800 0.044 0.000 2.168 154 G HA2 -0.303 3.658 3.960 0.001 0.000 0.257 154 G HA3 -0.303 3.658 3.960 0.001 0.000 0.257 154 G C 0.323 175.343 174.900 0.200 0.000 0.997 154 G CA 0.528 45.658 45.100 0.050 0.000 0.708 154 G HN 0.598 nan 8.290 nan 0.000 0.520 155 V N 0.674 120.732 119.914 0.241 0.000 2.495 155 V HA 0.610 4.730 4.120 0.001 0.000 0.298 155 V C 0.552 176.731 176.094 0.143 0.000 1.031 155 V CA -1.032 61.390 62.300 0.203 0.000 0.871 155 V CB 1.807 33.673 31.823 0.073 0.000 0.988 155 V HN 0.405 nan 8.190 nan 0.000 0.432 156 L N 4.863 126.055 121.223 -0.052 0.000 2.534 156 L HA 0.171 4.512 4.340 0.001 0.000 0.271 156 L C 1.186 177.879 176.870 -0.296 0.000 1.178 156 L CA 0.997 55.529 54.840 -0.513 0.000 0.907 156 L CB 0.603 42.319 42.059 -0.573 0.000 1.164 156 L HN 0.688 nan 8.230 nan 0.000 0.482 157 Q N 4.125 123.744 119.800 -0.303 0.000 2.396 157 Q HA 0.420 4.761 4.340 0.001 0.000 0.220 157 Q C 0.522 176.403 176.000 -0.197 0.000 0.900 157 Q CA 0.709 56.399 55.803 -0.188 0.000 0.925 157 Q CB 1.037 29.701 28.738 -0.123 0.000 1.065 157 Q HN 0.807 nan 8.270 nan 0.000 0.535 158 G N 0.905 109.545 108.800 -0.267 0.000 2.673 158 G HA2 0.548 4.509 3.960 0.001 0.000 0.292 158 G HA3 0.548 4.509 3.960 0.001 0.000 0.292 158 G C -1.655 173.084 174.900 -0.268 0.000 1.450 158 G CA -0.760 44.204 45.100 -0.227 0.000 0.837 158 G HN 0.025 nan 8.290 nan 0.000 0.505 159 K N -0.618 119.674 120.400 -0.180 0.000 2.532 159 K HA 0.867 5.187 4.320 0.001 0.000 0.265 159 K C -1.045 175.607 176.600 0.086 0.000 0.948 159 K CA -1.196 55.044 56.287 -0.079 0.000 0.842 159 K CB 2.988 35.355 32.500 -0.222 0.000 1.392 159 K HN 0.693 nan 8.250 nan 0.000 0.436 160 R N 1.151 121.771 120.500 0.201 0.000 2.594 160 R HA 0.146 4.487 4.340 0.001 0.000 0.265 160 R C -1.873 174.189 176.300 -0.397 0.000 1.070 160 R CA -0.438 55.612 56.100 -0.084 0.000 0.909 160 R CB 2.135 32.267 30.300 -0.280 0.000 1.243 160 R HN 0.923 nan 8.270 nan 0.000 0.455 161 Q N 2.407 121.663 119.800 -0.906 0.000 2.433 161 Q HA 0.554 4.895 4.340 0.001 0.000 0.279 161 Q C -1.592 173.941 176.000 -0.778 0.000 1.105 161 Q CA -0.625 54.654 55.803 -0.874 0.000 0.815 161 Q CB 1.833 29.726 28.738 -1.410 0.000 1.403 161 Q HN 0.473 nan 8.270 nan 0.000 0.435 162 W N 1.510 122.720 121.300 -0.150 0.000 2.715 162 W HA 0.287 4.948 4.660 0.001 0.000 0.331 162 W C -0.782 175.710 176.519 -0.046 0.000 1.031 162 W CA -0.602 56.708 57.345 -0.057 0.000 1.237 162 W CB 1.676 31.152 29.460 0.026 0.000 1.378 162 W HN 0.984 nan 8.180 nan 0.000 0.454 163 D N 0.998 121.478 120.400 0.133 0.000 2.911 163 D HA -0.219 4.422 4.640 0.001 0.000 0.227 163 D C -0.030 176.306 176.300 0.060 0.000 1.164 163 D CA 0.729 54.786 54.000 0.096 0.000 0.782 163 D CB -1.305 39.579 40.800 0.139 0.000 1.094 163 D HN 0.229 nan 8.370 nan 0.000 0.425 164 L N 0.936 122.157 121.223 -0.003 0.000 2.562 164 L HA 0.187 4.528 4.340 0.001 0.000 0.271 164 L C 0.899 177.774 176.870 0.009 0.000 1.167 164 L CA 0.210 55.042 54.840 -0.013 0.000 0.917 164 L CB 0.011 42.003 42.059 -0.111 0.000 1.187 164 L HN 0.017 nan 8.230 nan 0.000 0.482 165 V N 0.000 119.936 119.914 0.037 0.000 2.409 165 V HA 0.000 4.121 4.120 0.001 0.000 0.244 165 V CA 0.000 62.323 62.300 0.038 0.000 1.235 165 V CB 0.000 31.846 31.823 0.039 0.000 1.184 165 V HN 0.000 nan 8.190 nan 0.000 0.556