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 2i2p_1_E DATA FIRST_RESID 9 DATA SEQUENCE ELQEKLIAVN RVSKTVKGGR IFSFTALTVV GDGNGRVGFG YGKAREVPAA DATA SEQUENCE IQKAMEKARR NMINVALNNG TLQHPVKGVH TGSRVFMQPA SEGTGIIAGG DATA SEQUENCE AMRAVLEVAG VHNVLAKAYG STNPINVVRA TIDGLENMNS PEMVAAKRGK 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.603 176.600 0.004 0.000 1.382 9 E CA 0.000 56.404 56.400 0.006 0.000 0.976 9 E CB 0.000 29.706 29.700 0.010 0.000 0.812 10 L N 2.101 123.325 121.223 0.003 0.000 2.363 10 L HA 0.232 4.572 4.340 -0.000 0.000 0.286 10 L C 0.326 177.198 176.870 0.003 0.000 1.106 10 L CA 0.104 54.945 54.840 0.002 0.000 0.859 10 L CB 0.782 42.842 42.059 0.001 0.000 1.223 10 L HN 0.430 nan 8.230 nan 0.000 0.446 11 Q N 3.364 123.165 119.800 0.002 0.000 2.243 11 Q HA 0.331 4.671 4.340 -0.000 0.000 0.252 11 Q C -0.914 175.088 176.000 0.004 0.000 0.909 11 Q CA -0.316 55.488 55.803 0.002 0.000 0.922 11 Q CB 1.331 30.068 28.738 -0.002 0.000 1.215 11 Q HN 0.510 nan 8.270 nan 0.000 0.427 12 E N 2.834 123.037 120.200 0.006 0.000 2.265 12 E HA 0.321 4.671 4.350 -0.000 0.000 0.262 12 E C -1.390 175.217 176.600 0.011 0.000 0.889 12 E CA -0.578 55.827 56.400 0.010 0.000 0.789 12 E CB 2.054 31.759 29.700 0.009 0.000 1.221 12 E HN 0.174 nan 8.360 nan 0.000 0.414 13 K N 4.028 124.436 120.400 0.014 0.000 2.468 13 K HA 0.306 4.626 4.320 -0.000 0.000 0.252 13 K C -0.684 175.929 176.600 0.021 0.000 0.932 13 K CA -0.775 55.520 56.287 0.014 0.000 0.794 13 K CB 1.859 34.364 32.500 0.008 0.000 1.241 13 K HN 0.468 nan 8.250 nan 0.000 0.428 14 L N 5.327 126.563 121.223 0.021 0.000 2.499 14 L HA -0.000 4.340 4.340 -0.000 0.000 0.281 14 L C 0.430 177.316 176.870 0.028 0.000 1.234 14 L CA 0.483 55.341 54.840 0.030 0.000 0.839 14 L CB 0.431 42.507 42.059 0.028 0.000 1.104 14 L HN 0.803 nan 8.230 nan 0.000 0.500 15 I N 2.484 123.075 120.570 0.036 0.000 3.443 15 I HA 0.279 4.449 4.170 -0.000 0.000 0.277 15 I C 0.616 176.746 176.117 0.022 0.000 1.169 15 I CA 0.736 62.048 61.300 0.022 0.000 1.419 15 I CB 0.142 38.152 38.000 0.017 0.000 1.331 15 I HN 0.681 nan 8.210 nan 0.000 0.458 16 A N 0.206 123.051 122.820 0.042 0.000 2.590 16 A HA 0.550 4.870 4.320 -0.000 0.000 0.294 16 A C -1.568 176.071 177.584 0.092 0.000 1.046 16 A CA -0.326 51.742 52.037 0.051 0.000 0.684 16 A CB 1.603 20.622 19.000 0.032 0.000 1.279 16 A HN -0.139 nan 8.150 nan 0.000 0.415 17 V N 3.100 123.072 119.914 0.097 0.000 2.454 17 V HA 0.411 4.531 4.120 -0.000 0.000 0.267 17 V C -0.710 175.475 176.094 0.151 0.000 0.993 17 V CA -0.542 61.837 62.300 0.133 0.000 0.836 17 V CB 0.258 32.142 31.823 0.102 0.000 1.055 17 V HN 0.992 nan 8.190 nan 0.000 0.452 18 N N 4.131 122.929 118.700 0.163 0.000 2.364 18 N HA 0.449 5.189 4.740 -0.000 0.000 0.264 18 N C 0.826 176.438 175.510 0.171 0.000 1.263 18 N CA -0.496 52.639 53.050 0.142 0.000 0.959 18 N CB 0.579 39.138 38.487 0.120 0.000 1.204 18 N HN 0.561 nan 8.380 nan 0.000 0.550 19 R N -0.483 120.068 120.500 0.084 0.000 2.072 19 R HA 0.256 4.596 4.340 -0.000 0.000 0.214 19 R C -0.674 175.550 176.300 -0.126 0.000 1.168 19 R CA 0.273 56.326 56.100 -0.078 0.000 1.020 19 R CB 0.142 30.334 30.300 -0.178 0.000 0.914 19 R HN 0.316 nan 8.270 nan 0.000 0.449 20 V N 1.008 120.902 119.914 -0.034 0.000 3.605 20 V HA -0.247 3.873 4.120 -0.000 0.000 0.515 20 V C -0.465 175.620 176.094 -0.015 0.000 0.682 20 V CA 0.929 63.225 62.300 -0.006 0.000 2.069 20 V CB -0.825 31.006 31.823 0.013 0.000 2.488 20 V HN 0.777 nan 8.190 nan 0.000 0.512 21 S N 3.646 119.349 115.700 0.005 0.000 2.903 21 S HA 0.969 5.439 4.470 -0.000 0.000 0.314 21 S C -0.943 173.598 174.600 -0.097 0.000 1.177 21 S CA -0.041 58.139 58.200 -0.033 0.000 0.859 21 S CB 2.930 66.169 63.200 0.065 0.000 1.265 21 S HN 1.404 nan 8.310 nan 0.000 0.584 22 K N 0.250 120.535 120.400 -0.191 0.000 2.592 22 K HA 0.376 4.696 4.320 -0.000 0.000 0.259 22 K C -1.572 174.906 176.600 -0.202 0.000 0.937 22 K CA -0.338 55.858 56.287 -0.152 0.000 0.874 22 K CB 1.726 34.154 32.500 -0.120 0.000 1.339 22 K HN 0.862 nan 8.250 nan 0.000 0.425 23 T N 1.777 116.248 114.554 -0.137 0.000 2.913 23 T HA 0.594 4.944 4.350 -0.000 0.000 0.287 23 T C 0.103 174.740 174.700 -0.105 0.000 1.008 23 T CA -0.594 61.429 62.100 -0.129 0.000 1.067 23 T CB 1.284 70.104 68.868 -0.081 0.000 0.996 23 T HN 0.471 nan 8.240 nan 0.000 0.513 24 V N -0.791 119.064 119.914 -0.097 0.000 3.112 24 V HA 0.573 4.693 4.120 -0.000 0.000 0.310 24 V C 1.336 177.397 176.094 -0.054 0.000 1.364 24 V CA -1.238 61.019 62.300 -0.073 0.000 1.058 24 V CB 1.580 33.355 31.823 -0.080 0.000 1.079 24 V HN 0.770 nan 8.190 nan 0.000 0.463 25 K N 0.740 121.115 120.400 -0.042 0.000 1.977 25 K HA -0.227 4.093 4.320 -0.000 0.000 0.231 25 K C 1.808 178.391 176.600 -0.029 0.000 1.040 25 K CA 3.242 59.510 56.287 -0.031 0.000 1.029 25 K CB -1.322 31.163 32.500 -0.026 0.000 0.737 25 K HN 1.120 nan 8.250 nan 0.000 0.446 26 G N -1.008 107.775 108.800 -0.029 0.000 2.514 26 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.217 26 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.217 26 G C 1.078 175.962 174.900 -0.027 0.000 1.198 26 G CA 1.579 46.666 45.100 -0.023 0.000 0.780 26 G HN 0.686 nan 8.290 nan 0.000 0.565 27 G N -1.374 107.400 108.800 -0.043 0.000 3.517 27 G HA2 0.517 4.477 3.960 -0.000 0.000 0.173 27 G HA3 0.517 4.477 3.960 -0.000 0.000 0.173 27 G C -0.400 174.444 174.900 -0.093 0.000 1.340 27 G CA 0.278 45.348 45.100 -0.050 0.000 1.228 27 G HN 0.576 nan 8.290 nan 0.000 0.745 28 R N -0.591 119.818 120.500 -0.151 0.000 2.692 28 R HA 0.551 4.891 4.340 -0.000 0.000 0.269 28 R C -1.633 174.352 176.300 -0.525 0.000 1.030 28 R CA -0.615 55.313 56.100 -0.287 0.000 0.882 28 R CB 1.696 31.835 30.300 -0.267 0.000 1.250 28 R HN 0.712 nan 8.270 nan 0.000 0.465 29 I N -1.469 118.688 120.570 -0.689 0.000 3.445 29 I HA 0.778 4.947 4.170 -0.000 0.000 0.303 29 I C -1.309 174.073 176.117 -1.226 0.000 1.129 29 I CA -0.823 59.975 61.300 -0.836 0.000 0.989 29 I CB 1.529 39.336 38.000 -0.322 0.000 1.314 29 I HN 0.454 nan 8.210 nan 0.000 0.488 30 F N -0.350 119.538 119.950 -0.103 0.000 2.631 30 F HA 0.707 5.234 4.527 -0.000 0.000 0.308 30 F C 0.021 175.708 175.800 -0.189 0.000 1.097 30 F CA -0.813 57.064 58.000 -0.205 0.000 0.952 30 F CB 2.025 40.814 39.000 -0.352 0.000 1.307 30 F HN 0.518 nan 8.300 nan 0.000 0.450 31 S N 2.210 117.879 115.700 -0.051 0.000 2.293 31 S HA 0.466 4.935 4.470 -0.000 0.000 0.154 31 S C -0.989 173.611 174.600 -0.000 0.000 1.602 31 S CA -0.535 57.666 58.200 0.001 0.000 1.260 31 S CB -0.541 62.658 63.200 -0.002 0.000 1.270 31 S HN 0.446 nan 8.310 nan 0.000 0.416 32 F N 3.033 123.024 119.950 0.069 0.000 2.568 32 F HA 0.048 4.575 4.527 -0.000 0.000 0.394 32 F C 1.643 177.459 175.800 0.027 0.000 1.032 32 F CA 0.788 58.817 58.000 0.049 0.000 1.242 32 F CB 0.284 39.303 39.000 0.032 0.000 0.966 32 F HN 0.420 nan 8.300 nan 0.000 0.560 33 T N 0.743 115.420 114.554 0.205 0.000 2.824 33 T HA 0.819 5.169 4.350 -0.000 0.000 0.280 33 T C -0.487 174.351 174.700 0.231 0.000 0.995 33 T CA -0.837 61.349 62.100 0.144 0.000 1.009 33 T CB 1.747 70.726 68.868 0.185 0.000 0.955 33 T HN 0.835 nan 8.240 nan 0.000 0.452 34 A N 3.698 126.642 122.820 0.208 0.000 2.330 34 A HA 0.741 5.061 4.320 -0.000 0.000 0.313 34 A C -0.709 177.102 177.584 0.379 0.000 1.124 34 A CA -0.910 51.264 52.037 0.230 0.000 0.774 34 A CB 1.028 20.102 19.000 0.124 0.000 1.198 34 A HN 0.983 nan 8.150 nan 0.000 0.465 35 L N 3.104 124.496 121.223 0.281 0.000 2.313 35 L HA 0.788 5.127 4.340 -0.000 0.000 0.283 35 L C -0.422 176.525 176.870 0.128 0.000 1.013 35 L CA -0.099 54.864 54.840 0.205 0.000 0.816 35 L CB 1.932 43.993 42.059 0.004 0.000 1.236 35 L HN 0.981 nan 8.230 nan 0.000 0.419 36 T N 1.513 116.146 114.554 0.132 0.000 2.853 36 T HA 0.625 4.975 4.350 -0.000 0.000 0.311 36 T C -0.625 174.137 174.700 0.104 0.000 1.307 36 T CA -0.711 61.444 62.100 0.092 0.000 1.019 36 T CB 1.771 70.681 68.868 0.069 0.000 1.264 36 T HN 0.445 nan 8.240 nan 0.000 0.497 37 V N -1.339 118.626 119.914 0.085 0.000 3.155 37 V HA 1.041 5.161 4.120 -0.000 0.000 0.313 37 V C -1.066 175.060 176.094 0.054 0.000 1.162 37 V CA -0.999 61.362 62.300 0.101 0.000 1.048 37 V CB 1.594 33.481 31.823 0.107 0.000 1.092 37 V HN 1.007 nan 8.190 nan 0.000 0.447 38 V N -0.396 119.548 119.914 0.050 0.000 3.159 38 V HA 1.059 5.179 4.120 -0.000 0.000 0.308 38 V C 0.339 176.445 176.094 0.021 0.000 1.190 38 V CA 0.240 62.555 62.300 0.025 0.000 1.037 38 V CB 1.741 33.573 31.823 0.014 0.000 1.060 38 V HN 1.748 nan 8.190 nan 0.000 0.437 39 G N 1.306 110.111 108.800 0.008 0.000 2.355 39 G HA2 0.562 4.522 3.960 -0.000 0.000 0.296 39 G HA3 0.562 4.522 3.960 -0.000 0.000 0.296 39 G C -2.357 172.539 174.900 -0.007 0.000 1.507 39 G CA -0.346 44.754 45.100 -0.000 0.000 0.823 39 G HN 0.956 nan 8.290 nan 0.000 0.569 40 D N -1.003 119.391 120.400 -0.010 0.000 2.340 40 D HA 0.541 5.181 4.640 -0.000 0.000 0.240 40 D C 1.411 177.701 176.300 -0.017 0.000 1.001 40 D CA -0.041 53.954 54.000 -0.009 0.000 0.888 40 D CB 1.679 42.477 40.800 -0.002 0.000 1.310 40 D HN 0.719 nan 8.370 nan 0.000 0.474 41 G N 1.052 109.846 108.800 -0.009 0.000 2.550 41 G HA2 -0.445 3.515 3.960 -0.000 0.000 0.222 41 G HA3 -0.445 3.515 3.960 -0.000 0.000 0.222 41 G C 1.337 176.231 174.900 -0.009 0.000 1.113 41 G CA 1.217 46.312 45.100 -0.008 0.000 0.748 41 G HN 0.723 nan 8.290 nan 0.000 0.585 42 N N 1.600 120.299 118.700 -0.002 0.000 2.007 42 N HA -0.060 4.680 4.740 -0.000 0.000 0.197 42 N C 1.622 177.123 175.510 -0.015 0.000 1.050 42 N CA 2.562 55.611 53.050 -0.002 0.000 0.856 42 N CB -0.514 37.972 38.487 -0.001 0.000 1.050 42 N HN 0.491 nan 8.380 nan 0.000 0.423 43 G N -0.410 108.378 108.800 -0.020 0.000 4.553 43 G HA2 0.065 4.025 3.960 -0.000 0.000 0.222 43 G HA3 0.065 4.025 3.960 -0.000 0.000 0.222 43 G C -0.483 174.405 174.900 -0.019 0.000 0.795 43 G CA -0.549 44.535 45.100 -0.027 0.000 1.181 43 G HN 0.315 nan 8.290 nan 0.000 0.766 44 R N -0.019 120.473 120.500 -0.013 0.000 2.486 44 R HA 0.779 5.119 4.340 -0.000 0.000 0.286 44 R C -0.324 175.976 176.300 -0.001 0.000 0.999 44 R CA -0.278 55.820 56.100 -0.003 0.000 0.993 44 R CB 1.922 32.223 30.300 0.001 0.000 1.084 44 R HN 0.071 nan 8.270 nan 0.000 0.487 45 V N 0.830 120.752 119.914 0.013 0.000 2.808 45 V HA 0.768 4.888 4.120 -0.000 0.000 0.308 45 V C -0.259 175.872 176.094 0.062 0.000 1.099 45 V CA -0.925 61.392 62.300 0.028 0.000 0.920 45 V CB 2.299 34.133 31.823 0.017 0.000 1.014 45 V HN 0.838 nan 8.190 nan 0.000 0.425 46 G N 3.401 112.251 108.800 0.084 0.000 2.562 46 G HA2 0.541 4.501 3.960 -0.000 0.000 0.298 46 G HA3 0.541 4.501 3.960 -0.000 0.000 0.298 46 G C -0.884 174.089 174.900 0.121 0.000 1.499 46 G CA -0.472 44.690 45.100 0.103 0.000 1.036 46 G HN 0.684 nan 8.290 nan 0.000 0.543 47 F N 2.282 122.220 119.950 -0.020 0.000 2.299 47 F HA 0.895 5.422 4.527 -0.000 0.000 0.293 47 F C 0.607 176.411 175.800 0.007 0.000 1.252 47 F CA -0.785 57.206 58.000 -0.016 0.000 1.160 47 F CB 0.722 39.698 39.000 -0.040 0.000 1.405 47 F HN 0.622 nan 8.300 nan 0.000 0.517 48 G N -1.012 107.571 108.800 -0.361 0.000 2.554 48 G HA2 0.471 4.431 3.960 -0.000 0.000 0.306 48 G HA3 0.471 4.431 3.960 -0.000 0.000 0.306 48 G C -2.428 172.474 174.900 0.002 0.000 1.320 48 G CA -0.777 44.082 45.100 -0.402 0.000 0.800 48 G HN 1.098 nan 8.290 nan 0.000 0.481 49 Y N -0.816 119.410 120.300 -0.123 0.000 2.337 49 Y HA 0.481 5.031 4.550 -0.000 0.000 0.318 49 Y C -0.244 175.646 175.900 -0.015 0.000 1.258 49 Y CA -0.363 57.728 58.100 -0.015 0.000 1.132 49 Y CB 1.455 39.939 38.460 0.040 0.000 1.307 49 Y HN 1.176 nan 8.280 nan 0.000 0.428 50 G N 4.113 112.815 108.800 -0.163 0.000 2.708 50 G HA2 0.742 4.702 3.960 -0.000 0.000 0.289 50 G HA3 0.742 4.702 3.960 -0.000 0.000 0.289 50 G C -2.217 172.514 174.900 -0.282 0.000 1.416 50 G CA -1.198 43.759 45.100 -0.239 0.000 0.829 50 G HN 0.593 nan 8.290 nan 0.000 0.480 51 K N -1.665 118.633 120.400 -0.169 0.000 2.575 51 K HA 0.844 5.164 4.320 -0.000 0.000 0.279 51 K C -0.904 175.692 176.600 -0.008 0.000 0.969 51 K CA -0.820 55.417 56.287 -0.082 0.000 0.868 51 K CB 2.000 34.419 32.500 -0.134 0.000 1.457 51 K HN 1.559 nan 8.250 nan 0.000 0.426 52 A N 0.720 123.583 122.820 0.072 0.000 2.467 52 A HA 0.516 4.836 4.320 -0.000 0.000 0.301 52 A C -0.570 177.140 177.584 0.210 0.000 1.126 52 A CA -0.760 51.334 52.037 0.095 0.000 0.632 52 A CB 1.322 20.360 19.000 0.064 0.000 1.331 52 A HN 0.732 nan 8.150 nan 0.000 0.482 53 R N 0.077 120.694 120.500 0.195 0.000 2.313 53 R HA 0.207 4.547 4.340 -0.000 0.000 0.199 53 R C -0.353 176.163 176.300 0.361 0.000 0.958 53 R CA 1.210 57.490 56.100 0.300 0.000 1.047 53 R CB 0.009 30.418 30.300 0.182 0.000 0.955 53 R HN 0.697 nan 8.270 nan 0.000 0.481 54 E N -1.828 118.469 120.200 0.162 0.000 2.356 54 E HA 0.111 4.461 4.350 -0.000 0.000 0.275 54 E C 0.328 176.790 176.600 -0.230 0.000 0.904 54 E CA -0.581 55.733 56.400 -0.143 0.000 0.757 54 E CB 2.128 31.775 29.700 -0.088 0.000 1.232 54 E HN -0.235 nan 8.360 nan 0.000 0.442 55 V N 2.070 121.692 119.914 -0.486 0.000 2.282 55 V HA -0.193 3.927 4.120 -0.000 0.000 0.249 55 V C -0.820 175.203 176.094 -0.119 0.000 1.057 55 V CA 2.216 64.339 62.300 -0.296 0.000 1.032 55 V CB -1.419 30.218 31.823 -0.310 0.000 0.645 55 V HN 0.688 nan 8.190 nan 0.000 0.447 56 P HA -0.094 nan 4.420 nan 0.000 0.213 56 P C 1.729 179.009 177.300 -0.033 0.000 1.169 56 P CA 2.099 65.164 63.100 -0.058 0.000 0.885 56 P CB -0.152 31.512 31.700 -0.060 0.000 0.779 57 A N 0.387 123.187 122.820 -0.033 0.000 2.042 57 A HA -0.169 4.151 4.320 -0.000 0.000 0.222 57 A C 2.397 179.980 177.584 -0.001 0.000 1.167 57 A CA 2.539 54.568 52.037 -0.012 0.000 0.649 57 A CB -1.448 17.550 19.000 -0.003 0.000 0.809 57 A HN 0.330 nan 8.150 nan 0.000 0.457 58 A N -1.085 121.739 122.820 0.005 0.000 1.924 58 A HA 0.227 4.547 4.320 -0.000 0.000 0.211 58 A C 1.941 179.534 177.584 0.015 0.000 1.198 58 A CA 0.924 52.971 52.037 0.018 0.000 0.657 58 A CB -0.453 18.580 19.000 0.055 0.000 0.852 58 A HN 0.494 nan 8.150 nan 0.000 0.454 59 I N 1.249 121.828 120.570 0.015 0.000 2.248 59 I HA -0.367 3.803 4.170 -0.000 0.000 0.248 59 I C 2.692 178.818 176.117 0.015 0.000 1.107 59 I CA 2.376 63.689 61.300 0.023 0.000 1.373 59 I CB -0.296 37.709 38.000 0.009 0.000 1.055 59 I HN 0.624 nan 8.210 nan 0.000 0.418 60 Q N 0.054 119.856 119.800 0.003 0.000 2.046 60 Q HA -0.239 4.101 4.340 -0.000 0.000 0.200 60 Q C 2.119 178.117 176.000 -0.003 0.000 0.975 60 Q CA 1.472 57.274 55.803 -0.001 0.000 0.836 60 Q CB -0.733 28.001 28.738 -0.006 0.000 0.896 60 Q HN 0.420 nan 8.270 nan 0.000 0.428 61 K N 1.232 121.628 120.400 -0.007 0.000 2.044 61 K HA -0.169 4.151 4.320 -0.000 0.000 0.210 61 K C 2.356 178.946 176.600 -0.016 0.000 1.049 61 K CA 1.437 57.715 56.287 -0.016 0.000 0.927 61 K CB -0.427 32.059 32.500 -0.024 0.000 0.713 61 K HN 0.328 nan 8.250 nan 0.000 0.443 62 A N 1.665 124.485 122.820 0.000 0.000 1.851 62 A HA -0.227 4.093 4.320 -0.000 0.000 0.216 62 A C 2.249 179.840 177.584 0.011 0.000 1.195 62 A CA 1.974 54.025 52.037 0.024 0.000 0.622 62 A CB -0.614 18.436 19.000 0.084 0.000 0.831 62 A HN 0.199 nan 8.150 nan 0.000 0.444 63 M N -1.333 118.275 119.600 0.014 0.000 2.065 63 M HA -0.215 4.265 4.480 -0.000 0.000 0.259 63 M C 2.252 178.545 176.300 -0.012 0.000 1.069 63 M CA 2.171 57.474 55.300 0.006 0.000 1.110 63 M CB -0.526 32.079 32.600 0.008 0.000 1.328 63 M HN 0.626 nan 8.290 nan 0.000 0.405 64 E N 0.791 120.983 120.200 -0.014 0.000 2.049 64 E HA -0.245 4.105 4.350 -0.000 0.000 0.198 64 E C 1.825 178.404 176.600 -0.034 0.000 1.007 64 E CA 1.620 58.008 56.400 -0.021 0.000 0.809 64 E CB 0.056 29.744 29.700 -0.019 0.000 0.749 64 E HN 0.421 nan 8.360 nan 0.000 0.450 65 K N -0.325 120.047 120.400 -0.045 0.000 2.209 65 K HA -0.109 4.211 4.320 -0.000 0.000 0.204 65 K C 1.985 178.522 176.600 -0.103 0.000 1.048 65 K CA 0.813 57.057 56.287 -0.072 0.000 0.940 65 K CB -0.006 32.445 32.500 -0.082 0.000 0.729 65 K HN 0.133 nan 8.250 nan 0.000 0.451 66 A N 1.505 124.274 122.820 -0.085 0.000 1.855 66 A HA -0.095 4.224 4.320 -0.000 0.000 0.213 66 A C 2.004 179.558 177.584 -0.051 0.000 1.195 66 A CA 0.893 52.876 52.037 -0.091 0.000 0.610 66 A CB -0.279 18.698 19.000 -0.038 0.000 0.837 66 A HN 0.102 nan 8.150 nan 0.000 0.444 67 R N -0.939 119.543 120.500 -0.029 0.000 2.249 67 R HA 0.006 4.346 4.340 -0.000 0.000 0.230 67 R C 1.043 177.330 176.300 -0.022 0.000 1.121 67 R CA 0.814 56.904 56.100 -0.017 0.000 0.997 67 R CB -0.146 30.147 30.300 -0.012 0.000 0.867 67 R HN 0.190 nan 8.270 nan 0.000 0.465 68 R N 1.129 121.607 120.500 -0.035 0.000 2.720 68 R HA 0.184 4.524 4.340 -0.000 0.000 0.272 68 R C -0.720 175.552 176.300 -0.046 0.000 0.991 68 R CA -0.721 55.359 56.100 -0.034 0.000 1.010 68 R CB 0.799 31.079 30.300 -0.034 0.000 1.141 68 R HN 0.185 nan 8.270 nan 0.000 0.494 69 N N 1.843 120.524 118.700 -0.032 0.000 2.525 69 N HA -0.206 4.534 4.740 -0.000 0.000 0.283 69 N C -0.886 174.613 175.510 -0.019 0.000 1.259 69 N CA 0.924 53.956 53.050 -0.030 0.000 0.689 69 N CB -0.673 37.780 38.487 -0.056 0.000 0.899 69 N HN 0.505 nan 8.380 nan 0.000 0.541 70 M N 0.894 120.497 119.600 0.005 0.000 2.667 70 M HA 0.651 5.131 4.480 -0.000 0.000 0.286 70 M C -0.246 176.074 176.300 0.033 0.000 1.270 70 M CA -0.741 54.575 55.300 0.027 0.000 0.826 70 M CB 2.902 35.514 32.600 0.019 0.000 1.743 70 M HN 0.323 nan 8.290 nan 0.000 0.460 71 I N 1.384 121.980 120.570 0.042 0.000 2.828 71 I HA 0.500 4.670 4.170 -0.000 0.000 0.302 71 I C -1.457 174.674 176.117 0.023 0.000 1.101 71 I CA -0.677 60.643 61.300 0.033 0.000 1.031 71 I CB 2.026 40.051 38.000 0.041 0.000 1.231 71 I HN 0.896 nan 8.210 nan 0.000 0.427 72 N N 5.522 124.231 118.700 0.015 0.000 2.477 72 N HA 0.550 5.289 4.740 -0.000 0.000 0.284 72 N C -1.510 174.003 175.510 0.004 0.000 1.182 72 N CA -0.383 52.671 53.050 0.007 0.000 0.949 72 N CB 2.081 40.570 38.487 0.004 0.000 1.204 72 N HN 0.346 nan 8.380 nan 0.000 0.526 73 V N -0.967 118.944 119.914 -0.005 0.000 2.914 73 V HA 0.609 4.729 4.120 -0.000 0.000 0.314 73 V C 0.595 176.678 176.094 -0.018 0.000 1.084 73 V CA -1.031 61.263 62.300 -0.010 0.000 0.963 73 V CB 1.491 33.303 31.823 -0.018 0.000 1.025 73 V HN 0.922 nan 8.190 nan 0.000 0.432 74 A N 3.031 125.836 122.820 -0.025 0.000 2.728 74 A HA 0.329 4.649 4.320 -0.000 0.000 0.258 74 A C 0.444 177.996 177.584 -0.053 0.000 1.454 74 A CA 0.008 52.023 52.037 -0.037 0.000 1.146 74 A CB -0.868 18.105 19.000 -0.044 0.000 0.985 74 A HN 0.820 nan 8.150 nan 0.000 0.603 75 L N 0.365 121.562 121.223 -0.045 0.000 2.615 75 L HA -0.099 4.241 4.340 -0.000 0.000 0.284 75 L C 0.985 177.829 176.870 -0.043 0.000 1.237 75 L CA 0.080 54.891 54.840 -0.048 0.000 0.905 75 L CB 0.193 42.227 42.059 -0.041 0.000 1.149 75 L HN 0.706 nan 8.230 nan 0.000 0.499 76 N N 3.203 121.874 118.700 -0.048 0.000 2.379 76 N HA 0.016 4.756 4.740 -0.000 0.000 0.284 76 N C 1.009 176.510 175.510 -0.014 0.000 1.330 76 N CA 0.434 53.462 53.050 -0.037 0.000 0.933 76 N CB 0.226 38.685 38.487 -0.047 0.000 1.078 76 N HN 0.619 nan 8.380 nan 0.000 0.490 77 N N -1.855 116.840 118.700 -0.008 0.000 2.037 77 N HA -0.051 4.689 4.740 -0.000 0.000 0.196 77 N C 0.924 176.453 175.510 0.032 0.000 1.034 77 N CA 2.093 55.148 53.050 0.008 0.000 0.861 77 N CB -0.276 38.214 38.487 0.004 0.000 1.039 77 N HN 0.644 nan 8.380 nan 0.000 0.427 78 G N -2.922 105.900 108.800 0.036 0.000 3.163 78 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.152 78 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.152 78 G C 0.713 175.638 174.900 0.041 0.000 1.379 78 G CA 0.544 45.695 45.100 0.085 0.000 0.789 78 G HN 0.395 nan 8.290 nan 0.000 0.960 79 T N -0.306 114.256 114.554 0.012 0.000 2.813 79 T HA 0.678 5.028 4.350 -0.000 0.000 0.188 79 T C 1.020 175.698 174.700 -0.037 0.000 0.698 79 T CA 0.666 62.759 62.100 -0.011 0.000 2.089 79 T CB 0.023 68.886 68.868 -0.009 0.000 2.834 79 T HN 0.028 nan 8.240 nan 0.000 0.370 80 L N -1.304 119.891 121.223 -0.046 0.000 3.136 80 L HA 0.485 4.825 4.340 -0.000 0.000 0.225 80 L C 0.556 177.376 176.870 -0.084 0.000 2.010 80 L CA -0.817 53.981 54.840 -0.070 0.000 2.244 80 L CB 0.382 42.402 42.059 -0.066 0.000 2.217 80 L HN 0.623 nan 8.230 nan 0.000 0.579 81 Q N -1.302 118.439 119.800 -0.098 0.000 1.640 81 Q HA 0.131 4.471 4.340 -0.000 0.000 0.145 81 Q C -0.077 175.916 176.000 -0.011 0.000 0.516 81 Q CA -0.315 55.428 55.803 -0.100 0.000 0.836 81 Q CB -0.091 28.524 28.738 -0.206 0.000 0.912 81 Q HN 0.636 nan 8.270 nan 0.000 0.207 82 H N 1.530 120.595 119.070 -0.008 0.000 2.517 82 H HA 0.590 5.145 4.556 -0.000 0.000 0.346 82 H C -2.072 173.254 175.328 -0.003 0.000 1.222 82 H CA -2.151 53.900 56.048 0.005 0.000 1.314 82 H CB 0.932 30.701 29.762 0.012 0.000 1.609 82 H HN 0.089 nan 8.280 nan 0.000 0.571 83 P HA -0.047 nan 4.420 nan 0.000 0.263 83 P C 0.167 177.486 177.300 0.033 0.000 1.276 83 P CA 0.088 63.257 63.100 0.114 0.000 0.986 83 P CB 0.317 32.138 31.700 0.203 0.000 1.105 84 V N 3.752 123.665 119.914 -0.003 0.000 2.686 84 V HA 0.327 4.447 4.120 -0.000 0.000 0.295 84 V C -0.024 176.047 176.094 -0.038 0.000 1.055 84 V CA -0.009 62.283 62.300 -0.013 0.000 1.050 84 V CB 0.465 32.287 31.823 -0.002 0.000 0.984 84 V HN 0.547 nan 8.190 nan 0.000 0.482 85 K N 4.284 124.698 120.400 0.024 0.000 2.664 85 K HA 0.504 4.824 4.320 -0.000 0.000 0.298 85 K C -0.575 176.066 176.600 0.068 0.000 1.152 85 K CA 0.062 56.408 56.287 0.098 0.000 1.038 85 K CB 0.849 33.477 32.500 0.213 0.000 1.342 85 K HN 1.040 nan 8.250 nan 0.000 0.496 86 G N 1.969 110.799 108.800 0.049 0.000 2.415 86 G HA2 0.627 4.587 3.960 -0.000 0.000 0.327 86 G HA3 0.627 4.587 3.960 -0.000 0.000 0.327 86 G C -0.672 174.261 174.900 0.056 0.000 1.182 86 G CA -0.614 44.508 45.100 0.037 0.000 0.924 86 G HN 0.357 nan 8.290 nan 0.000 0.470 87 V N -0.281 119.672 119.914 0.065 0.000 2.864 87 V HA 0.842 4.962 4.120 -0.000 0.000 0.314 87 V C -0.796 175.371 176.094 0.121 0.000 1.073 87 V CA -1.073 61.275 62.300 0.081 0.000 0.956 87 V CB 2.073 33.935 31.823 0.066 0.000 1.023 87 V HN 1.015 nan 8.190 nan 0.000 0.435 88 H N 1.517 120.580 119.070 -0.013 0.000 3.163 88 H HA 0.358 4.914 4.556 -0.000 0.000 0.322 88 H C -0.023 175.295 175.328 -0.016 0.000 1.047 88 H CA 0.832 56.867 56.048 -0.022 0.000 1.418 88 H CB 1.942 31.672 29.762 -0.053 0.000 2.016 88 H HN 1.174 nan 8.280 nan 0.000 0.454 89 T N 2.583 116.915 114.554 -0.369 0.000 14.164 89 T HA -0.233 4.117 4.350 -0.000 0.000 0.419 89 T C 0.887 175.547 174.700 -0.066 0.000 1.441 89 T CA 1.256 63.228 62.100 -0.213 0.000 2.332 89 T CB -1.451 67.351 68.868 -0.111 0.000 2.758 89 T HN 0.891 nan 8.240 nan 0.000 0.250 90 G N 1.550 110.340 108.800 -0.017 0.000 3.727 90 G HA2 0.512 4.472 3.960 -0.000 0.000 0.301 90 G HA3 0.512 4.472 3.960 -0.000 0.000 0.301 90 G C -0.418 174.497 174.900 0.025 0.000 1.128 90 G CA 0.873 45.975 45.100 0.004 0.000 1.545 90 G HN 1.016 nan 8.290 nan 0.000 0.555 91 S N 0.834 116.556 115.700 0.038 0.000 2.583 91 S HA 0.459 4.929 4.470 -0.000 0.000 0.294 91 S C -0.977 173.672 174.600 0.081 0.000 1.121 91 S CA -0.839 57.394 58.200 0.055 0.000 0.910 91 S CB 0.949 64.173 63.200 0.039 0.000 1.102 91 S HN 0.511 nan 8.310 nan 0.000 0.451 92 R N 2.729 123.308 120.500 0.131 0.000 2.437 92 R HA 0.740 5.080 4.340 -0.000 0.000 0.310 92 R C -1.205 175.230 176.300 0.226 0.000 0.955 92 R CA -0.796 55.432 56.100 0.214 0.000 0.851 92 R CB 1.985 32.465 30.300 0.300 0.000 1.161 92 R HN 0.415 nan 8.270 nan 0.000 0.446 93 V N 3.606 123.623 119.914 0.172 0.000 2.735 93 V HA 0.525 4.645 4.120 -0.000 0.000 0.310 93 V C -0.933 175.275 176.094 0.191 0.000 1.061 93 V CA -0.947 61.394 62.300 0.068 0.000 0.913 93 V CB 2.013 33.833 31.823 -0.005 0.000 1.005 93 V HN 0.644 nan 8.190 nan 0.000 0.428 94 F N 4.748 124.672 119.950 -0.044 0.000 2.529 94 F HA 0.827 5.354 4.527 -0.000 0.000 0.320 94 F C -0.661 175.131 175.800 -0.012 0.000 1.118 94 F CA -0.717 57.311 58.000 0.047 0.000 0.915 94 F CB 1.843 40.950 39.000 0.179 0.000 1.161 94 F HN 0.426 nan 8.300 nan 0.000 0.445 95 M N 6.176 125.250 119.600 -0.877 0.000 2.259 95 M HA 0.379 4.859 4.480 -0.000 0.000 0.304 95 M C -1.031 174.725 176.300 -0.906 0.000 1.019 95 M CA -0.592 54.291 55.300 -0.695 0.000 0.922 95 M CB 2.196 34.605 32.600 -0.317 0.000 1.600 95 M HN 0.603 nan 8.290 nan 0.000 0.433 96 Q N 4.224 123.658 119.800 -0.609 0.000 2.345 96 Q HA 0.557 4.896 4.340 -0.000 0.000 0.268 96 Q C -2.481 173.439 176.000 -0.132 0.000 1.054 96 Q CA -1.924 53.688 55.803 -0.318 0.000 0.835 96 Q CB 2.787 31.483 28.738 -0.070 0.000 1.339 96 Q HN 0.304 nan 8.270 nan 0.000 0.447 97 P HA 0.116 nan 4.420 nan 0.000 0.274 97 P C -1.334 175.959 177.300 -0.011 0.000 1.291 97 P CA 0.039 63.119 63.100 -0.033 0.000 0.815 97 P CB 0.461 32.152 31.700 -0.015 0.000 0.897 98 A N 3.984 126.795 122.820 -0.014 0.000 2.302 98 A HA 0.366 4.686 4.320 -0.000 0.000 0.295 98 A C 0.749 178.336 177.584 0.005 0.000 1.235 98 A CA -0.224 51.814 52.037 0.001 0.000 0.876 98 A CB -0.069 18.931 19.000 -0.000 0.000 1.133 98 A HN 0.483 nan 8.150 nan 0.000 0.533 99 S N 1.131 116.836 115.700 0.009 0.000 2.569 99 S HA 0.085 4.555 4.470 -0.000 0.000 0.274 99 S C 0.616 175.221 174.600 0.008 0.000 1.353 99 S CA -0.130 58.075 58.200 0.008 0.000 1.023 99 S CB 0.266 63.472 63.200 0.009 0.000 0.876 99 S HN 0.845 nan 8.310 nan 0.000 0.540 100 E N 0.384 120.587 120.200 0.006 0.000 2.502 100 E HA 0.296 4.646 4.350 -0.000 0.000 0.261 100 E C 1.095 177.696 176.600 0.002 0.000 0.974 100 E CA 1.430 57.832 56.400 0.003 0.000 0.936 100 E CB -0.211 29.488 29.700 -0.002 0.000 0.926 100 E HN 0.738 nan 8.360 nan 0.000 0.459 101 G N 3.028 111.828 108.800 0.001 0.000 2.792 101 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.201 101 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.201 101 G C 0.163 175.065 174.900 0.004 0.000 1.322 101 G CA 0.043 45.143 45.100 -0.000 0.000 0.910 101 G HN 0.961 nan 8.290 nan 0.000 0.535 102 T N 1.980 116.538 114.554 0.008 0.000 2.961 102 T HA 0.550 4.900 4.350 -0.000 0.000 0.270 102 T C 1.194 175.902 174.700 0.013 0.000 0.926 102 T CA 0.646 62.751 62.100 0.010 0.000 1.112 102 T CB 0.699 69.574 68.868 0.010 0.000 0.926 102 T HN 1.466 nan 8.240 nan 0.000 0.612 103 G N 2.804 111.612 108.800 0.014 0.000 2.794 103 G HA2 0.281 4.241 3.960 -0.000 0.000 0.249 103 G HA3 0.281 4.241 3.960 -0.000 0.000 0.249 103 G C 0.232 175.142 174.900 0.017 0.000 1.236 103 G CA -0.861 44.252 45.100 0.022 0.000 0.880 103 G HN 0.905 nan 8.290 nan 0.000 0.586 104 I N -0.067 120.515 120.570 0.020 0.000 2.845 104 I HA -0.002 4.168 4.170 -0.000 0.000 0.290 104 I C 0.255 176.368 176.117 -0.006 0.000 1.202 104 I CA 0.056 61.356 61.300 0.001 0.000 1.406 104 I CB -0.179 37.818 38.000 -0.004 0.000 1.383 104 I HN 0.243 nan 8.210 nan 0.000 0.549 105 I N 8.988 129.550 120.570 -0.013 0.000 2.412 105 I HA 0.581 4.751 4.170 -0.000 0.000 0.279 105 I C 0.082 176.185 176.117 -0.024 0.000 1.063 105 I CA -0.181 61.111 61.300 -0.012 0.000 1.193 105 I CB 0.120 38.117 38.000 -0.005 0.000 1.370 105 I HN 0.756 nan 8.210 nan 0.000 0.479 106 A N 3.652 126.457 122.820 -0.025 0.000 2.594 106 A HA 0.865 5.185 4.320 -0.000 0.000 0.291 106 A C 0.227 177.794 177.584 -0.029 0.000 1.105 106 A CA -0.275 51.741 52.037 -0.035 0.000 0.694 106 A CB 1.241 20.214 19.000 -0.045 0.000 1.291 106 A HN 0.583 nan 8.150 nan 0.000 0.410 107 G N 0.274 109.054 108.800 -0.034 0.000 2.672 107 G HA2 0.422 4.382 3.960 -0.000 0.000 0.200 107 G HA3 0.422 4.382 3.960 -0.000 0.000 0.200 107 G C 1.017 175.902 174.900 -0.025 0.000 1.819 107 G CA 0.912 45.995 45.100 -0.028 0.000 0.902 107 G HN 1.323 nan 8.290 nan 0.000 0.512 108 G N 0.093 108.877 108.800 -0.028 0.000 2.948 108 G HA2 0.300 4.259 3.960 -0.000 0.000 0.174 108 G HA3 0.300 4.259 3.960 -0.000 0.000 0.174 108 G C 1.918 176.800 174.900 -0.030 0.000 1.839 108 G CA 1.642 46.728 45.100 -0.025 0.000 0.908 108 G HN 0.822 nan 8.290 nan 0.000 0.419 109 A N 0.453 123.251 122.820 -0.037 0.000 1.873 109 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 109 A C 2.399 179.952 177.584 -0.052 0.000 1.193 109 A CA 3.697 55.707 52.037 -0.044 0.000 0.629 109 A CB -0.734 18.231 19.000 -0.060 0.000 0.826 109 A HN 0.726 nan 8.150 nan 0.000 0.447 110 M N 0.155 119.718 119.600 -0.060 0.000 2.514 110 M HA -0.164 4.316 4.480 -0.000 0.000 0.259 110 M C 1.561 177.827 176.300 -0.058 0.000 1.073 110 M CA 2.261 57.521 55.300 -0.067 0.000 1.049 110 M CB -1.548 31.009 32.600 -0.072 0.000 1.392 110 M HN 0.577 nan 8.290 nan 0.000 0.466 111 R N 0.539 121.012 120.500 -0.045 0.000 2.041 111 R HA 0.186 4.526 4.340 -0.000 0.000 0.221 111 R C 2.365 178.645 176.300 -0.034 0.000 1.196 111 R CA 1.319 57.397 56.100 -0.037 0.000 0.969 111 R CB -0.663 29.620 30.300 -0.027 0.000 0.858 111 R HN 0.360 nan 8.270 nan 0.000 0.444 112 A N 1.194 123.998 122.820 -0.026 0.000 1.948 112 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 112 A C 2.155 179.724 177.584 -0.025 0.000 1.177 112 A CA 1.878 53.903 52.037 -0.020 0.000 0.636 112 A CB -0.966 18.028 19.000 -0.011 0.000 0.815 112 A HN 0.432 nan 8.150 nan 0.000 0.449 113 V N -3.021 116.873 119.914 -0.032 0.000 3.444 113 V HA 0.081 4.201 4.120 -0.000 0.000 0.271 113 V C 1.493 177.558 176.094 -0.048 0.000 1.188 113 V CA 1.600 63.880 62.300 -0.034 0.000 1.168 113 V CB -0.665 31.129 31.823 -0.048 0.000 0.810 113 V HN 0.462 nan 8.190 nan 0.000 0.500 114 L N -1.298 119.892 121.223 -0.056 0.000 2.624 114 L HA 0.307 4.646 4.340 -0.000 0.000 0.222 114 L C 2.330 179.142 176.870 -0.097 0.000 1.046 114 L CA 0.243 55.038 54.840 -0.075 0.000 0.872 114 L CB -0.195 41.820 42.059 -0.073 0.000 1.190 114 L HN 0.155 nan 8.230 nan 0.000 0.487 115 E N 0.777 120.932 120.200 -0.075 0.000 2.510 115 E HA -0.118 4.232 4.350 -0.000 0.000 0.202 115 E C 1.486 178.030 176.600 -0.093 0.000 1.072 115 E CA 1.193 57.544 56.400 -0.082 0.000 0.883 115 E CB 0.318 30.001 29.700 -0.028 0.000 0.818 115 E HN 0.479 nan 8.360 nan 0.000 0.548 116 V N -4.893 114.971 119.914 -0.083 0.000 3.497 116 V HA 0.380 4.500 4.120 -0.000 0.000 0.272 116 V C 1.674 177.724 176.094 -0.073 0.000 1.474 116 V CA 0.441 62.703 62.300 -0.064 0.000 1.025 116 V CB 0.600 32.405 31.823 -0.029 0.000 0.820 116 V HN 0.069 nan 8.190 nan 0.000 0.437 117 A N 0.508 123.276 122.820 -0.086 0.000 2.238 117 A HA 0.558 4.878 4.320 -0.000 0.000 0.208 117 A C 2.081 179.602 177.584 -0.104 0.000 1.177 117 A CA 1.379 53.371 52.037 -0.075 0.000 0.804 117 A CB -0.693 18.267 19.000 -0.066 0.000 0.823 117 A HN 1.687 nan 8.150 nan 0.000 0.482 118 G N -1.137 107.560 108.800 -0.173 0.000 2.475 118 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.209 118 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.209 118 G C 0.533 175.220 174.900 -0.354 0.000 1.127 118 G CA 0.163 45.132 45.100 -0.219 0.000 0.681 118 G HN 1.579 nan 8.290 nan 0.000 0.517 119 V N 0.224 120.001 119.914 -0.227 0.000 2.509 119 V HA 0.391 4.511 4.120 -0.000 0.000 0.297 119 V C 1.442 177.386 176.094 -0.250 0.000 1.014 119 V CA 0.933 63.128 62.300 -0.175 0.000 1.127 119 V CB 0.444 32.203 31.823 -0.106 0.000 0.925 119 V HN 0.418 nan 8.190 nan 0.000 0.480 120 H N 4.418 123.474 119.070 -0.022 0.000 2.422 120 H HA 0.136 4.692 4.556 -0.000 0.000 0.303 120 H C 0.864 176.180 175.328 -0.020 0.000 1.033 120 H CA 1.310 57.346 56.048 -0.019 0.000 1.335 120 H CB 0.564 30.316 29.762 -0.016 0.000 1.458 120 H HN 0.925 nan 8.280 nan 0.000 0.556 121 N N 1.007 119.768 118.700 0.102 0.000 2.483 121 N HA 0.431 5.171 4.740 -0.000 0.000 0.267 121 N C -1.175 174.340 175.510 0.009 0.000 0.998 121 N CA -0.428 52.649 53.050 0.045 0.000 0.918 121 N CB 2.321 40.832 38.487 0.040 0.000 1.215 121 N HN -0.128 nan 8.380 nan 0.000 0.500 122 V N -0.964 118.944 119.914 -0.009 0.000 3.023 122 V HA 0.512 4.632 4.120 -0.000 0.000 0.294 122 V C -1.200 174.872 176.094 -0.036 0.000 1.324 122 V CA -1.244 61.036 62.300 -0.033 0.000 0.979 122 V CB 1.232 33.021 31.823 -0.057 0.000 1.093 122 V HN 0.514 nan 8.190 nan 0.000 0.434 123 L N 1.378 122.577 121.223 -0.041 0.000 2.316 123 L HA 1.100 5.440 4.340 -0.000 0.000 0.280 123 L C 0.088 176.926 176.870 -0.053 0.000 1.006 123 L CA -0.752 54.072 54.840 -0.027 0.000 0.836 123 L CB 0.903 42.966 42.059 0.007 0.000 1.221 123 L HN 1.123 nan 8.230 nan 0.000 0.418 124 A N 3.248 126.030 122.820 -0.063 0.000 2.435 124 A HA 1.047 5.367 4.320 -0.000 0.000 0.296 124 A C -0.793 176.766 177.584 -0.041 0.000 1.147 124 A CA -0.651 51.334 52.037 -0.087 0.000 0.775 124 A CB 2.018 20.928 19.000 -0.150 0.000 1.340 124 A HN 0.851 nan 8.150 nan 0.000 0.427 125 K N -0.569 119.805 120.400 -0.043 0.000 2.568 125 K HA 0.799 5.119 4.320 -0.000 0.000 0.273 125 K C -0.509 175.890 176.600 -0.336 0.000 0.951 125 K CA -0.002 56.203 56.287 -0.137 0.000 0.854 125 K CB 1.550 33.985 32.500 -0.108 0.000 1.424 125 K HN 1.242 nan 8.250 nan 0.000 0.427 126 A N 0.964 123.573 122.820 -0.351 0.000 2.336 126 A HA 0.701 5.021 4.320 -0.000 0.000 0.291 126 A C -0.478 176.703 177.584 -0.671 0.000 1.266 126 A CA -0.261 51.531 52.037 -0.408 0.000 0.891 126 A CB -0.089 18.818 19.000 -0.155 0.000 1.366 126 A HN 0.880 nan 8.150 nan 0.000 0.507 127 Y N -2.204 118.114 120.300 0.030 0.000 2.855 127 Y HA 0.275 4.825 4.550 -0.000 0.000 0.251 127 Y C 1.898 177.804 175.900 0.009 0.000 1.152 127 Y CA 0.069 58.179 58.100 0.016 0.000 1.201 127 Y CB -0.289 38.179 38.460 0.013 0.000 1.392 127 Y HN 0.798 nan 8.280 nan 0.000 0.470 128 G N 0.942 109.844 108.800 0.169 0.000 2.580 128 G HA2 0.245 4.205 3.960 -0.000 0.000 0.225 128 G HA3 0.245 4.205 3.960 -0.000 0.000 0.225 128 G C 0.397 175.329 174.900 0.052 0.000 1.521 128 G CA 0.201 45.357 45.100 0.093 0.000 1.068 128 G HN 0.254 nan 8.290 nan 0.000 0.564 129 S N -1.791 113.930 115.700 0.035 0.000 2.587 129 S HA 0.213 4.683 4.470 -0.000 0.000 0.260 129 S C 1.270 175.876 174.600 0.011 0.000 1.353 129 S CA 0.928 59.140 58.200 0.021 0.000 0.995 129 S CB 1.033 64.243 63.200 0.018 0.000 0.912 129 S HN 1.181 nan 8.310 nan 0.000 0.568 130 T N -1.503 113.053 114.554 0.004 0.000 3.092 130 T HA 0.198 4.548 4.350 -0.000 0.000 0.258 130 T C 0.513 175.207 174.700 -0.010 0.000 1.031 130 T CA -0.499 61.597 62.100 -0.007 0.000 0.925 130 T CB -0.657 68.207 68.868 -0.006 0.000 1.036 130 T HN 0.582 nan 8.240 nan 0.000 0.544 131 N N 4.070 122.767 118.700 -0.005 0.000 2.315 131 N HA 0.019 4.759 4.740 -0.000 0.000 0.270 131 N C -1.093 174.398 175.510 -0.031 0.000 1.329 131 N CA -1.160 51.884 53.050 -0.009 0.000 0.860 131 N CB 1.425 39.912 38.487 0.001 0.000 1.095 131 N HN 0.232 nan 8.380 nan 0.000 0.487 132 P HA -0.197 nan 4.420 nan 0.000 0.213 132 P C 1.430 178.662 177.300 -0.115 0.000 1.170 132 P CA 1.473 64.532 63.100 -0.069 0.000 0.898 132 P CB -0.153 31.511 31.700 -0.059 0.000 0.787 133 I N -2.988 117.483 120.570 -0.165 0.000 3.055 133 I HA -0.115 4.055 4.170 -0.000 0.000 0.277 133 I C 1.391 177.428 176.117 -0.134 0.000 1.306 133 I CA 1.498 62.647 61.300 -0.251 0.000 1.426 133 I CB -1.230 36.514 38.000 -0.427 0.000 1.081 133 I HN -0.112 nan 8.210 nan 0.000 0.502 134 N N 0.506 119.161 118.700 -0.075 0.000 2.503 134 N HA 0.090 4.830 4.740 -0.000 0.000 0.210 134 N C 1.939 177.422 175.510 -0.044 0.000 1.077 134 N CA 1.385 54.436 53.050 0.002 0.000 0.855 134 N CB 0.094 38.616 38.487 0.059 0.000 1.323 134 N HN 0.472 nan 8.380 nan 0.000 0.452 135 V N -0.077 119.799 119.914 -0.063 0.000 2.515 135 V HA -0.074 4.046 4.120 -0.000 0.000 0.250 135 V C 2.347 178.364 176.094 -0.128 0.000 1.058 135 V CA 1.177 63.434 62.300 -0.071 0.000 1.064 135 V CB -1.103 30.685 31.823 -0.058 0.000 0.675 135 V HN 0.039 nan 8.190 nan 0.000 0.461 136 V N 3.334 123.144 119.914 -0.174 0.000 2.215 136 V HA -0.322 3.798 4.120 -0.000 0.000 0.246 136 V C 3.092 178.972 176.094 -0.356 0.000 1.047 136 V CA 3.094 65.257 62.300 -0.229 0.000 0.999 136 V CB -0.786 30.902 31.823 -0.225 0.000 0.635 136 V HN 0.779 nan 8.190 nan 0.000 0.450 137 R N 0.968 121.102 120.500 -0.611 0.000 2.211 137 R HA -0.103 4.237 4.340 -0.000 0.000 0.240 137 R C 2.144 178.199 176.300 -0.408 0.000 1.144 137 R CA 1.763 57.398 56.100 -0.775 0.000 0.992 137 R CB -1.316 28.294 30.300 -1.151 0.000 0.869 137 R HN 0.594 nan 8.270 nan 0.000 0.462 138 A N 1.763 124.432 122.820 -0.252 0.000 1.972 138 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 138 A C 2.395 179.927 177.584 -0.087 0.000 1.169 138 A CA 1.908 53.890 52.037 -0.091 0.000 0.635 138 A CB -0.748 18.235 19.000 -0.028 0.000 0.810 138 A HN 0.670 nan 8.150 nan 0.000 0.446 139 T N -1.662 112.816 114.554 -0.126 0.000 2.809 139 T HA -0.016 4.334 4.350 -0.000 0.000 0.260 139 T C 1.840 176.481 174.700 -0.098 0.000 1.039 139 T CA 1.231 63.271 62.100 -0.101 0.000 1.141 139 T CB -0.605 68.198 68.868 -0.108 0.000 0.869 139 T HN 0.331 nan 8.240 nan 0.000 0.437 140 I N 2.213 122.699 120.570 -0.140 0.000 2.208 140 I HA -0.178 3.991 4.170 -0.000 0.000 0.245 140 I C 2.768 178.842 176.117 -0.072 0.000 1.097 140 I CA 1.781 63.015 61.300 -0.110 0.000 1.363 140 I CB -0.607 37.298 38.000 -0.159 0.000 1.051 140 I HN 0.315 nan 8.210 nan 0.000 0.413 141 D N 1.263 121.614 120.400 -0.081 0.000 2.158 141 D HA -0.175 4.465 4.640 -0.000 0.000 0.197 141 D C 2.120 178.415 176.300 -0.007 0.000 0.995 141 D CA 1.747 55.729 54.000 -0.030 0.000 0.846 141 D CB -0.049 40.745 40.800 -0.008 0.000 0.941 141 D HN 0.400 nan 8.370 nan 0.000 0.456 142 G N 0.798 109.589 108.800 -0.015 0.000 2.404 142 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.215 142 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.215 142 G C 2.033 176.943 174.900 0.017 0.000 1.174 142 G CA 0.490 45.590 45.100 -0.000 0.000 0.780 142 G HN 0.325 nan 8.290 nan 0.000 0.537 143 L N 0.541 121.764 121.223 -0.000 0.000 2.042 143 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 143 L C 2.721 179.608 176.870 0.028 0.000 1.076 143 L CA 1.690 56.536 54.840 0.010 0.000 0.749 143 L CB -0.556 41.494 42.059 -0.014 0.000 0.893 143 L HN 0.396 nan 8.230 nan 0.000 0.432 144 E N 0.928 121.139 120.200 0.017 0.000 2.187 144 E HA -0.283 4.067 4.350 -0.000 0.000 0.199 144 E C 1.399 178.023 176.600 0.040 0.000 1.004 144 E CA 2.046 58.460 56.400 0.024 0.000 0.813 144 E CB 0.016 29.727 29.700 0.018 0.000 0.736 144 E HN 0.547 nan 8.360 nan 0.000 0.468 145 N N -0.612 118.118 118.700 0.051 0.000 2.325 145 N HA 0.120 4.860 4.740 -0.000 0.000 0.182 145 N C -0.146 175.462 175.510 0.163 0.000 1.088 145 N CA 0.136 53.223 53.050 0.063 0.000 0.879 145 N CB 0.289 38.783 38.487 0.012 0.000 0.983 145 N HN 0.131 nan 8.380 nan 0.000 0.471 146 M N 1.672 121.398 119.600 0.209 0.000 3.139 146 M HA 0.009 4.489 4.480 -0.000 0.000 0.266 146 M C -0.361 175.999 176.300 0.100 0.000 1.598 146 M CA 0.483 55.965 55.300 0.305 0.000 1.645 146 M CB -0.964 31.697 32.600 0.101 0.000 1.395 146 M HN 0.149 nan 8.290 nan 0.000 0.504 147 N N 0.391 119.226 118.700 0.225 0.000 2.424 147 N HA 0.221 4.961 4.740 -0.000 0.000 0.257 147 N C 0.114 175.589 175.510 -0.057 0.000 1.250 147 N CA -0.449 52.653 53.050 0.086 0.000 0.946 147 N CB 0.851 39.422 38.487 0.140 0.000 1.175 147 N HN 0.500 nan 8.380 nan 0.000 0.477 148 S N 0.271 115.949 115.700 -0.037 0.000 2.672 148 S HA 0.294 4.764 4.470 -0.000 0.000 0.276 148 S C -1.528 173.050 174.600 -0.037 0.000 1.207 148 S CA -1.236 56.927 58.200 -0.062 0.000 1.002 148 S CB 1.556 64.734 63.200 -0.037 0.000 0.998 148 S HN 0.420 nan 8.310 nan 0.000 0.542 149 P HA -0.013 nan 4.420 nan 0.000 0.218 149 P C 0.433 177.732 177.300 -0.002 0.000 1.149 149 P CA 0.949 64.039 63.100 -0.015 0.000 0.817 149 P CB 0.109 31.796 31.700 -0.021 0.000 0.785 150 E N -1.059 119.137 120.200 -0.006 0.000 2.359 150 E HA 0.257 4.607 4.350 -0.000 0.000 0.255 150 E C 1.127 177.729 176.600 0.005 0.000 1.191 150 E CA -0.438 55.962 56.400 -0.000 0.000 0.952 150 E CB 0.341 30.039 29.700 -0.003 0.000 1.152 150 E HN -0.139 nan 8.360 nan 0.000 0.496 151 M N -0.703 118.901 119.600 0.006 0.000 2.884 151 M HA -0.258 4.222 4.480 -0.000 0.000 0.174 151 M C 0.428 176.735 176.300 0.012 0.000 0.656 151 M CA 1.676 56.981 55.300 0.008 0.000 0.665 151 M CB -2.273 30.332 32.600 0.008 0.000 2.408 151 M HN 0.364 nan 8.290 nan 0.000 0.274 152 V N 1.732 121.655 119.914 0.015 0.000 2.295 152 V HA -0.158 3.962 4.120 -0.000 0.000 0.246 152 V C 2.900 179.003 176.094 0.015 0.000 1.049 152 V CA 3.108 65.420 62.300 0.019 0.000 1.024 152 V CB -1.648 30.189 31.823 0.024 0.000 0.648 152 V HN 0.755 nan 8.190 nan 0.000 0.447 153 A N -0.080 122.747 122.820 0.012 0.000 2.076 153 A HA -0.077 4.243 4.320 -0.000 0.000 0.220 153 A C 2.353 179.943 177.584 0.009 0.000 1.160 153 A CA 2.029 54.072 52.037 0.010 0.000 0.653 153 A CB -0.599 18.407 19.000 0.009 0.000 0.801 153 A HN 0.596 nan 8.150 nan 0.000 0.455 154 A N 0.187 123.013 122.820 0.009 0.000 1.854 154 A HA -0.055 4.265 4.320 -0.000 0.000 0.214 154 A C 2.012 179.601 177.584 0.009 0.000 1.192 154 A CA 1.673 53.715 52.037 0.008 0.000 0.611 154 A CB -0.369 18.635 19.000 0.008 0.000 0.832 154 A HN 0.455 nan 8.150 nan 0.000 0.442 155 K N -0.334 120.073 120.400 0.011 0.000 2.280 155 K HA -0.085 4.235 4.320 -0.000 0.000 0.202 155 K C 0.272 176.878 176.600 0.010 0.000 1.047 155 K CA 1.281 57.575 56.287 0.011 0.000 0.942 155 K CB -0.053 32.455 32.500 0.013 0.000 0.739 155 K HN 0.697 nan 8.250 nan 0.000 0.457 156 R N -1.489 119.018 120.500 0.010 0.000 2.512 156 R HA 0.597 4.937 4.340 -0.000 0.000 0.291 156 R C 0.008 176.313 176.300 0.009 0.000 1.097 156 R CA -0.421 55.685 56.100 0.010 0.000 0.940 156 R CB 1.502 31.809 30.300 0.011 0.000 1.198 156 R HN 0.028 nan 8.270 nan 0.000 0.429 157 G N 1.812 110.617 108.800 0.007 0.000 2.302 157 G HA2 0.105 4.065 3.960 -0.000 0.000 0.108 157 G HA3 0.105 4.065 3.960 -0.000 0.000 0.108 157 G C -1.129 173.774 174.900 0.006 0.000 0.930 157 G CA -0.158 44.946 45.100 0.007 0.000 1.168 157 G HN 0.626 nan 8.290 nan 0.000 0.398 158 K N 0.000 120.403 120.400 0.005 0.000 2.780 158 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 158 K CA 0.000 56.290 56.287 0.005 0.000 0.838 158 K CB 0.000 32.503 32.500 0.005 0.000 1.064 158 K HN 0.000 nan 8.250 nan 0.000 0.543