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 2b2v_1_B DATA FIRST_RESID 13 DATA SEQUENCE FETIERFMDC RIGRKGATGA TTTIYAVEAD GDPNAGFEKN KEPGEIQYLI DATA SEQUENCE KWKGWSHIHN TWETEETLKQ QNVRGMKKLD NYKKKDQETK RWLKNASPED DATA SEQUENCE VEYYNCQQEL TDDLHKQYQI VGRIIAHSNQ KXXXGYPDYY CKWQGLPYSE DATA SEQUENCE CSWEDGALIS KKFQACIDEY FSR 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 13 F HA 0.000 nan 4.527 nan 0.000 0.279 13 F C 0.000 175.803 175.800 0.005 0.000 0.967 13 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 13 F CB 0.000 38.982 39.000 -0.030 0.000 1.145 14 E N 1.248 121.429 120.200 -0.032 0.000 2.277 14 E HA 0.533 4.882 4.350 -0.002 0.000 0.274 14 E C -0.407 176.264 176.600 0.119 0.000 1.022 14 E CA 0.462 56.846 56.400 -0.026 0.000 0.853 14 E CB 1.617 31.109 29.700 -0.347 0.000 1.086 14 E HN 0.759 nan 8.360 nan 0.000 0.397 15 T N 2.412 117.095 114.554 0.214 0.000 2.928 15 T HA 0.538 4.887 4.350 -0.002 0.000 0.296 15 T C -0.607 174.185 174.700 0.153 0.000 1.000 15 T CA -0.960 61.241 62.100 0.168 0.000 0.989 15 T CB 0.182 69.096 68.868 0.076 0.000 1.005 15 T HN 0.448 nan 8.240 nan 0.000 0.442 16 I N 2.809 123.346 120.570 -0.056 0.000 2.720 16 I HA 0.550 4.718 4.170 -0.002 0.000 0.287 16 I C 0.953 176.859 176.117 -0.352 0.000 1.090 16 I CA 0.054 61.106 61.300 -0.414 0.000 1.384 16 I CB 1.040 38.539 38.000 -0.835 0.000 1.420 16 I HN 0.900 nan 8.210 nan 0.000 0.575 17 E N 4.046 123.989 120.200 -0.429 0.000 2.357 17 E HA 0.273 4.622 4.350 -0.002 0.000 0.202 17 E C 0.221 176.614 176.600 -0.346 0.000 0.855 17 E CA -0.306 55.917 56.400 -0.294 0.000 1.048 17 E CB 0.560 30.135 29.700 -0.208 0.000 1.037 17 E HN 0.678 nan 8.360 nan 0.000 0.499 18 R N 0.320 120.538 120.500 -0.470 0.000 2.564 18 R HA 0.256 4.595 4.340 -0.002 0.000 0.284 18 R C -1.671 174.291 176.300 -0.563 0.000 1.031 18 R CA -0.616 55.246 56.100 -0.396 0.000 0.904 18 R CB 1.132 31.292 30.300 -0.233 0.000 1.199 18 R HN -0.024 nan 8.270 nan 0.000 0.443 19 F N 4.282 124.007 119.950 -0.375 0.000 2.471 19 F HA 0.133 4.659 4.527 -0.002 0.000 0.365 19 F C 1.621 177.189 175.800 -0.388 0.000 1.095 19 F CA -0.063 57.602 58.000 -0.559 0.000 1.174 19 F CB 0.844 39.210 39.000 -1.056 0.000 1.105 19 F HN 0.362 nan 8.300 nan 0.000 0.535 20 M N 0.505 119.986 119.600 -0.198 0.000 2.545 20 M HA 0.118 4.597 4.480 -0.002 0.000 0.264 20 M C 0.038 176.332 176.300 -0.010 0.000 1.155 20 M CA 0.870 56.088 55.300 -0.137 0.000 1.162 20 M CB -0.411 32.047 32.600 -0.237 0.000 1.330 20 M HN 0.473 nan 8.290 nan 0.000 0.479 21 D N -1.034 119.333 120.400 -0.055 0.000 2.671 21 D HA 0.379 5.017 4.640 -0.002 0.000 0.273 21 D C -1.748 174.698 176.300 0.244 0.000 1.264 21 D CA -0.388 53.684 54.000 0.119 0.000 0.788 21 D CB 2.243 43.090 40.800 0.078 0.000 1.324 21 D HN 0.298 nan 8.370 nan 0.000 0.424 22 C N 0.635 120.198 119.300 0.439 0.000 3.086 22 C HA 1.014 5.473 4.460 -0.002 0.000 0.311 22 C C -1.000 174.158 174.990 0.280 0.000 1.260 22 C CA -0.775 58.521 59.018 0.465 0.000 1.426 22 C CB 1.543 29.417 27.740 0.224 0.000 1.826 22 C HN 0.822 nan 8.230 nan 0.000 0.474 23 R N 1.172 121.687 120.500 0.025 0.000 2.799 23 R HA 0.843 5.182 4.340 -0.002 0.000 0.270 23 R C -1.930 174.202 176.300 -0.280 0.000 1.010 23 R CA -0.707 55.268 56.100 -0.208 0.000 0.916 23 R CB 1.138 31.096 30.300 -0.571 0.000 1.228 23 R HN 0.531 nan 8.270 nan 0.000 0.469 24 I N 1.034 121.457 120.570 -0.246 0.000 2.342 24 I HA 0.540 4.709 4.170 -0.002 0.000 0.291 24 I C 0.301 176.086 176.117 -0.554 0.000 1.010 24 I CA 0.270 61.404 61.300 -0.277 0.000 1.308 24 I CB 1.658 39.603 38.000 -0.090 0.000 1.400 24 I HN 0.828 nan 8.210 nan 0.000 0.488 25 G N 4.595 112.948 108.800 -0.745 0.000 2.659 25 G HA2 0.539 4.498 3.960 -0.002 0.000 0.296 25 G HA3 0.539 4.498 3.960 -0.002 0.000 0.296 25 G C -0.800 173.462 174.900 -1.063 0.000 1.369 25 G CA -1.052 43.390 45.100 -1.095 0.000 0.937 25 G HN 0.565 nan 8.290 nan 0.000 0.485 26 R N 0.281 120.104 120.500 -1.128 0.000 2.595 26 R HA -0.065 4.274 4.340 -0.002 0.000 0.269 26 R C -0.121 176.054 176.300 -0.209 0.000 0.977 26 R CA 0.710 56.614 56.100 -0.326 0.000 1.093 26 R CB 0.286 30.546 30.300 -0.067 0.000 0.904 26 R HN 0.366 nan 8.270 nan 0.000 0.425 27 K N 1.876 122.236 120.400 -0.067 0.000 2.285 27 K HA 0.182 4.500 4.320 -0.002 0.000 0.286 27 K C 0.457 177.037 176.600 -0.034 0.000 1.072 27 K CA 0.662 56.919 56.287 -0.050 0.000 0.913 27 K CB 1.322 33.817 32.500 -0.008 0.000 1.067 27 K HN 0.899 nan 8.250 nan 0.000 0.479 28 G N 1.944 110.720 108.800 -0.039 0.000 2.211 28 G HA2 -0.248 3.710 3.960 -0.002 0.000 0.201 28 G HA3 -0.248 3.710 3.960 -0.002 0.000 0.201 28 G C 0.327 175.213 174.900 -0.023 0.000 0.997 28 G CA -0.103 44.986 45.100 -0.017 0.000 0.652 28 G HN 0.644 nan 8.290 nan 0.000 0.500 29 A N 1.386 124.170 122.820 -0.060 0.000 3.135 29 A HA 0.634 4.953 4.320 -0.002 0.000 0.253 29 A C 0.887 178.445 177.584 -0.044 0.000 1.638 29 A CA 1.330 53.326 52.037 -0.069 0.000 1.295 29 A CB -0.841 18.079 19.000 -0.133 0.000 1.106 29 A HN 1.629 nan 8.150 nan 0.000 0.648 30 T N -2.742 111.822 114.554 0.016 0.000 2.893 30 T HA 0.800 5.149 4.350 -0.002 0.000 0.293 30 T C 0.223 174.972 174.700 0.081 0.000 1.027 30 T CA 0.031 62.183 62.100 0.086 0.000 0.988 30 T CB 1.754 70.678 68.868 0.093 0.000 1.043 30 T HN 2.008 nan 8.240 nan 0.000 0.461 31 G N 1.232 110.100 108.800 0.113 0.000 2.416 31 G HA2 0.312 4.271 3.960 -0.002 0.000 0.203 31 G HA3 0.312 4.271 3.960 -0.002 0.000 0.203 31 G C 0.950 175.865 174.900 0.025 0.000 1.227 31 G CA 0.155 45.295 45.100 0.066 0.000 1.041 31 G HN 1.623 nan 8.290 nan 0.000 0.546 32 A N -0.993 121.815 122.820 -0.019 0.000 1.940 32 A HA -0.025 4.294 4.320 -0.002 0.000 0.221 32 A C 2.530 180.094 177.584 -0.033 0.000 1.190 32 A CA 4.072 56.084 52.037 -0.043 0.000 0.647 32 A CB -1.345 17.637 19.000 -0.030 0.000 0.821 32 A HN 2.411 nan 8.150 nan 0.000 0.457 33 T N -2.875 111.675 114.554 -0.007 0.000 3.194 33 T HA 0.098 4.447 4.350 -0.002 0.000 0.251 33 T C 1.015 175.713 174.700 -0.004 0.000 1.132 33 T CA 1.233 63.330 62.100 -0.004 0.000 1.028 33 T CB -0.650 68.224 68.868 0.010 0.000 0.976 33 T HN 0.615 nan 8.240 nan 0.000 0.535 34 T N -0.643 113.917 114.554 0.009 0.000 3.134 34 T HA 0.189 4.538 4.350 -0.002 0.000 0.260 34 T C 0.776 175.480 174.700 0.007 0.000 1.027 34 T CA -0.222 61.917 62.100 0.066 0.000 0.913 34 T CB -0.468 68.528 68.868 0.214 0.000 1.046 34 T HN 0.519 nan 8.240 nan 0.000 0.553 35 T N 0.411 114.875 114.554 -0.150 0.000 2.907 35 T HA 0.362 4.711 4.350 -0.002 0.000 0.298 35 T C 1.293 175.819 174.700 -0.290 0.000 1.017 35 T CA -0.754 61.146 62.100 -0.334 0.000 1.118 35 T CB 0.908 69.294 68.868 -0.803 0.000 0.948 35 T HN 0.017 nan 8.240 nan 0.000 0.531 36 I N 2.290 122.755 120.570 -0.176 0.000 2.381 36 I HA -0.215 3.954 4.170 -0.002 0.000 0.255 36 I C 1.664 177.801 176.117 0.033 0.000 1.140 36 I CA 1.467 62.755 61.300 -0.021 0.000 1.404 36 I CB -0.609 37.424 38.000 0.055 0.000 1.075 36 I HN 0.870 nan 8.210 nan 0.000 0.433 37 Y N -1.422 118.911 120.300 0.056 0.000 2.503 37 Y HA 0.540 5.089 4.550 -0.002 0.000 0.277 37 Y C 2.237 178.168 175.900 0.052 0.000 1.102 37 Y CA 0.348 58.479 58.100 0.052 0.000 1.261 37 Y CB -1.571 36.930 38.460 0.068 0.000 1.096 37 Y HN 0.008 nan 8.280 nan 0.000 0.546 38 A N 1.289 124.102 122.820 -0.011 0.000 1.855 38 A HA -0.086 4.233 4.320 -0.002 0.000 0.215 38 A C 2.308 179.914 177.584 0.037 0.000 1.191 38 A CA 1.916 53.977 52.037 0.040 0.000 0.613 38 A CB -1.293 17.679 19.000 -0.047 0.000 0.829 38 A HN 0.279 nan 8.150 nan 0.000 0.442 39 V N 0.461 120.378 119.914 0.005 0.000 2.278 39 V HA -0.359 3.760 4.120 -0.002 0.000 0.251 39 V C 2.498 178.615 176.094 0.038 0.000 1.062 39 V CA 2.628 64.942 62.300 0.023 0.000 1.038 39 V CB -0.816 31.023 31.823 0.027 0.000 0.646 39 V HN 0.675 nan 8.190 nan 0.000 0.447 40 E N -0.491 119.741 120.200 0.054 0.000 2.110 40 E HA -0.180 4.169 4.350 -0.002 0.000 0.193 40 E C 2.119 178.751 176.600 0.054 0.000 0.988 40 E CA 1.347 57.779 56.400 0.054 0.000 0.804 40 E CB -0.248 29.493 29.700 0.068 0.000 0.745 40 E HN 0.644 nan 8.360 nan 0.000 0.458 41 A N 0.526 123.390 122.820 0.074 0.000 2.095 41 A HA -0.048 4.271 4.320 -0.002 0.000 0.212 41 A C 1.341 178.957 177.584 0.054 0.000 1.162 41 A CA 0.763 52.841 52.037 0.069 0.000 0.753 41 A CB 0.391 19.451 19.000 0.099 0.000 0.840 41 A HN 0.067 nan 8.150 nan 0.000 0.468 42 D N -2.118 118.311 120.400 0.048 0.000 2.434 42 D HA 0.369 5.008 4.640 -0.002 0.000 0.288 42 D C 1.001 177.318 176.300 0.029 0.000 1.083 42 D CA 1.207 55.230 54.000 0.038 0.000 0.903 42 D CB 1.060 41.884 40.800 0.040 0.000 1.476 42 D HN 0.534 nan 8.370 nan 0.000 0.502 43 G N 1.011 109.827 108.800 0.028 0.000 2.331 43 G HA2 0.039 3.998 3.960 -0.002 0.000 0.402 43 G HA3 0.039 3.998 3.960 -0.002 0.000 0.402 43 G C -2.025 172.886 174.900 0.018 0.000 1.275 43 G CA -0.623 44.489 45.100 0.021 0.000 1.003 43 G HN 0.019 nan 8.290 nan 0.000 0.500 44 D N 0.473 120.881 120.400 0.013 0.000 2.469 44 D HA 0.576 5.214 4.640 -0.002 0.000 0.251 44 D C -0.754 175.544 176.300 -0.004 0.000 1.173 44 D CA -1.936 52.067 54.000 0.006 0.000 0.882 44 D CB 1.966 42.769 40.800 0.006 0.000 1.129 44 D HN 0.082 nan 8.370 nan 0.000 0.549 45 P HA -0.133 nan 4.420 nan 0.000 0.222 45 P C 0.576 177.855 177.300 -0.034 0.000 1.142 45 P CA 0.754 63.845 63.100 -0.015 0.000 0.788 45 P CB 0.380 32.069 31.700 -0.018 0.000 0.767 46 N N -0.822 117.840 118.700 -0.062 0.000 2.235 46 N HA 0.176 4.915 4.740 -0.002 0.000 0.209 46 N C 1.344 176.844 175.510 -0.016 0.000 1.122 46 N CA 0.223 53.216 53.050 -0.096 0.000 0.845 46 N CB -0.262 38.085 38.487 -0.234 0.000 1.004 46 N HN -0.112 nan 8.380 nan 0.000 0.499 47 A N 0.280 123.103 122.820 0.004 0.000 1.836 47 A HA -0.050 4.269 4.320 -0.002 0.000 0.215 47 A C 2.104 179.715 177.584 0.045 0.000 1.214 47 A CA 1.839 53.887 52.037 0.018 0.000 0.636 47 A CB -1.570 17.439 19.000 0.015 0.000 0.847 47 A HN 0.356 nan 8.150 nan 0.000 0.451 48 G N -1.766 107.062 108.800 0.046 0.000 2.625 48 G HA2 0.034 3.993 3.960 -0.002 0.000 0.214 48 G HA3 0.034 3.993 3.960 -0.002 0.000 0.214 48 G C 0.532 175.457 174.900 0.043 0.000 1.132 48 G CA 0.178 45.297 45.100 0.032 0.000 0.782 48 G HN 0.432 nan 8.290 nan 0.000 0.538 49 F N 1.660 121.577 119.950 -0.055 0.000 2.537 49 F HA -0.055 4.471 4.527 -0.002 0.000 0.402 49 F C 1.141 176.909 175.800 -0.054 0.000 1.005 49 F CA 0.414 58.377 58.000 -0.062 0.000 1.203 49 F CB 0.254 39.201 39.000 -0.088 0.000 0.955 49 F HN 0.307 nan 8.300 nan 0.000 0.547 50 E N 2.688 122.274 120.200 -1.024 0.000 2.183 50 E HA -0.291 4.058 4.350 -0.002 0.000 0.196 50 E C -0.279 176.127 176.600 -0.324 0.000 1.364 50 E CA 1.023 56.976 56.400 -0.745 0.000 0.700 50 E CB -1.020 28.112 29.700 -0.947 0.000 1.106 50 E HN 0.639 nan 8.360 nan 0.000 0.347 51 K N 2.017 122.290 120.400 -0.212 0.000 2.290 51 K HA 0.226 4.545 4.320 -0.002 0.000 0.250 51 K C -0.068 176.459 176.600 -0.122 0.000 1.092 51 K CA -0.554 55.657 56.287 -0.128 0.000 1.006 51 K CB 0.059 32.511 32.500 -0.079 0.000 1.549 51 K HN 0.134 nan 8.250 nan 0.000 0.436 52 N N 1.971 120.594 118.700 -0.128 0.000 2.225 52 N HA 0.306 5.045 4.740 -0.002 0.000 0.257 52 N C 0.181 175.626 175.510 -0.108 0.000 1.252 52 N CA 1.031 53.998 53.050 -0.138 0.000 0.833 52 N CB 0.710 39.132 38.487 -0.110 0.000 1.068 52 N HN 0.963 nan 8.380 nan 0.000 0.468 53 K N -0.106 120.224 120.400 -0.116 0.000 2.639 53 K HA 0.569 4.888 4.320 -0.002 0.000 0.279 53 K C -0.828 175.695 176.600 -0.127 0.000 0.976 53 K CA -0.911 55.279 56.287 -0.161 0.000 0.861 53 K CB 1.370 33.792 32.500 -0.131 0.000 1.436 53 K HN 0.802 nan 8.250 nan 0.000 0.400 54 E N 1.149 121.256 120.200 -0.155 0.000 2.456 54 E HA 0.673 5.022 4.350 -0.002 0.000 0.278 54 E C -2.534 174.082 176.600 0.027 0.000 1.034 54 E CA -1.498 54.873 56.400 -0.048 0.000 0.846 54 E CB 2.088 31.784 29.700 -0.008 0.000 1.460 54 E HN 0.429 nan 8.360 nan 0.000 0.463 55 P HA 0.245 nan 4.420 nan 0.000 0.271 55 P C -0.217 177.194 177.300 0.186 0.000 1.220 55 P CA 0.036 63.196 63.100 0.100 0.000 0.768 55 P CB 1.083 32.818 31.700 0.058 0.000 0.848 56 G N 1.521 110.422 108.800 0.168 0.000 2.552 56 G HA2 0.541 4.500 3.960 -0.002 0.000 0.318 56 G HA3 0.541 4.500 3.960 -0.002 0.000 0.318 56 G C -1.221 173.667 174.900 -0.020 0.000 1.240 56 G CA -0.491 44.682 45.100 0.121 0.000 1.002 56 G HN 0.600 nan 8.290 nan 0.000 0.493 57 E N -0.643 119.483 120.200 -0.123 0.000 2.349 57 E HA 0.201 4.550 4.350 -0.002 0.000 0.290 57 E C -1.291 175.202 176.600 -0.179 0.000 0.901 57 E CA -0.768 55.561 56.400 -0.118 0.000 0.800 57 E CB 1.887 31.515 29.700 -0.120 0.000 1.303 57 E HN 0.493 nan 8.360 nan 0.000 0.397 58 I N 3.532 124.012 120.570 -0.150 0.000 2.505 58 I HA 0.098 4.267 4.170 -0.002 0.000 0.287 58 I C -0.881 175.015 176.117 -0.369 0.000 1.104 58 I CA 0.733 61.886 61.300 -0.245 0.000 1.387 58 I CB 0.320 38.202 38.000 -0.197 0.000 1.404 58 I HN 0.366 nan 8.210 nan 0.000 0.528 59 Q N 6.260 125.827 119.800 -0.388 0.000 2.356 59 Q HA 0.450 4.788 4.340 -0.002 0.000 0.270 59 Q C -1.662 174.322 176.000 -0.026 0.000 1.058 59 Q CA -0.736 54.944 55.803 -0.204 0.000 0.802 59 Q CB 1.883 30.568 28.738 -0.088 0.000 1.303 59 Q HN 0.638 nan 8.270 nan 0.000 0.444 60 Y N 0.764 121.273 120.300 0.349 0.000 2.420 60 Y HA 0.453 5.002 4.550 -0.002 0.000 0.334 60 Y C -0.380 175.545 175.900 0.042 0.000 1.094 60 Y CA -1.171 57.059 58.100 0.217 0.000 1.126 60 Y CB 1.136 39.618 38.460 0.037 0.000 1.217 60 Y HN 0.482 nan 8.280 nan 0.000 0.462 61 L N 4.176 125.216 121.223 -0.305 0.000 2.272 61 L HA 0.569 4.908 4.340 -0.002 0.000 0.289 61 L C -1.333 175.210 176.870 -0.545 0.000 1.032 61 L CA -0.569 53.729 54.840 -0.903 0.000 0.810 61 L CB 0.270 41.384 42.059 -1.574 0.000 1.205 61 L HN 0.499 nan 8.230 nan 0.000 0.422 62 I N 4.649 124.867 120.570 -0.586 0.000 2.412 62 I HA 0.421 4.590 4.170 -0.002 0.000 0.296 62 I C -0.322 175.272 176.117 -0.872 0.000 0.987 62 I CA -0.401 60.408 61.300 -0.820 0.000 1.180 62 I CB 1.650 38.941 38.000 -1.181 0.000 1.340 62 I HN 0.551 nan 8.210 nan 0.000 0.455 63 K N 5.786 125.688 120.400 -0.829 0.000 2.213 63 K HA 0.405 4.724 4.320 -0.002 0.000 0.270 63 K C -1.741 174.428 176.600 -0.717 0.000 1.002 63 K CA -0.218 55.651 56.287 -0.697 0.000 0.868 63 K CB 0.560 32.699 32.500 -0.601 0.000 1.093 63 K HN 0.398 nan 8.250 nan 0.000 0.454 64 W N 3.749 124.869 121.300 -0.300 0.000 2.376 64 W HA 0.353 5.012 4.660 -0.002 0.000 0.322 64 W C 0.172 176.641 176.519 -0.083 0.000 1.160 64 W CA -0.839 56.369 57.345 -0.229 0.000 1.218 64 W CB 0.918 30.170 29.460 -0.347 0.000 1.205 64 W HN 0.425 nan 8.180 nan 0.000 0.559 65 K N 1.487 122.011 120.400 0.207 0.000 2.412 65 K HA 0.328 4.646 4.320 -0.002 0.000 0.281 65 K C 1.102 177.868 176.600 0.277 0.000 1.027 65 K CA 1.364 57.742 56.287 0.152 0.000 0.989 65 K CB 0.202 32.760 32.500 0.096 0.000 0.935 65 K HN 0.773 nan 8.250 nan 0.000 0.475 66 G N 3.011 111.926 108.800 0.192 0.000 2.217 66 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.246 66 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.246 66 G C -0.834 174.136 174.900 0.118 0.000 0.990 66 G CA 0.132 45.316 45.100 0.140 0.000 0.627 66 G HN 0.568 nan 8.290 nan 0.000 0.522 67 W N 1.795 123.107 121.300 0.020 0.000 2.627 67 W HA 0.717 5.376 4.660 -0.002 0.000 0.339 67 W C 0.867 177.426 176.519 0.068 0.000 1.058 67 W CA -0.354 57.012 57.345 0.036 0.000 1.223 67 W CB 1.211 30.681 29.460 0.018 0.000 1.389 67 W HN 0.507 nan 8.180 nan 0.000 0.541 68 S N -0.210 115.726 115.700 0.394 0.000 2.584 68 S HA 0.007 4.475 4.470 -0.002 0.000 0.270 68 S C 0.679 175.289 174.600 0.017 0.000 1.346 68 S CA 0.021 58.247 58.200 0.043 0.000 1.018 68 S CB 0.594 63.633 63.200 -0.269 0.000 0.899 68 S HN 0.604 nan 8.310 nan 0.000 0.542 69 H N 0.191 119.096 119.070 -0.275 0.000 2.489 69 H HA 0.033 4.588 4.556 -0.002 0.000 0.295 69 H C 1.532 176.734 175.328 -0.208 0.000 1.082 69 H CA 1.473 57.406 56.048 -0.191 0.000 1.295 69 H CB -0.134 29.532 29.762 -0.159 0.000 1.380 69 H HN 0.489 nan 8.280 nan 0.000 0.548 70 I N 0.919 121.324 120.570 -0.276 0.000 3.010 70 I HA -0.224 3.945 4.170 -0.002 0.000 0.271 70 I C 0.500 176.487 176.117 -0.217 0.000 1.293 70 I CA 1.532 62.680 61.300 -0.254 0.000 1.452 70 I CB -0.327 37.461 38.000 -0.353 0.000 1.082 70 I HN 0.524 nan 8.210 nan 0.000 0.484 71 H N -0.244 118.934 119.070 0.180 0.000 2.674 71 H HA 0.236 4.791 4.556 -0.002 0.000 0.274 71 H C 0.130 175.480 175.328 0.037 0.000 1.121 71 H CA -0.420 55.737 56.048 0.182 0.000 1.132 71 H CB 0.068 30.066 29.762 0.393 0.000 1.606 71 H HN 0.207 nan 8.280 nan 0.000 0.558 72 N N 2.684 121.421 118.700 0.062 0.000 2.395 72 N HA -0.011 4.728 4.740 -0.002 0.000 0.246 72 N C 0.858 176.334 175.510 -0.056 0.000 1.246 72 N CA 0.728 53.744 53.050 -0.057 0.000 0.879 72 N CB 0.982 39.351 38.487 -0.197 0.000 1.098 72 N HN 0.373 nan 8.380 nan 0.000 0.444 73 T N -2.558 111.977 114.554 -0.031 0.000 2.906 73 T HA 0.572 4.921 4.350 -0.002 0.000 0.295 73 T C -0.949 173.717 174.700 -0.056 0.000 1.075 73 T CA -0.900 61.216 62.100 0.026 0.000 1.005 73 T CB 0.886 69.856 68.868 0.170 0.000 1.136 73 T HN 0.381 nan 8.240 nan 0.000 0.498 74 W N 1.077 122.386 121.300 0.016 0.000 2.438 74 W HA 0.636 5.296 4.660 -0.001 0.000 0.324 74 W C 0.566 177.111 176.519 0.045 0.000 1.119 74 W CA -0.242 57.108 57.345 0.009 0.000 1.221 74 W CB 1.095 30.538 29.460 -0.029 0.000 1.253 74 W HN 0.650 nan 8.180 nan 0.000 0.555 75 E N 0.797 121.199 120.200 0.338 0.000 2.456 75 E HA 0.406 4.755 4.350 -0.002 0.000 0.276 75 E C -1.285 175.494 176.600 0.298 0.000 0.981 75 E CA -0.993 55.567 56.400 0.268 0.000 0.814 75 E CB 2.187 32.033 29.700 0.243 0.000 1.382 75 E HN 0.126 nan 8.360 nan 0.000 0.459 76 T N 0.108 114.807 114.554 0.242 0.000 2.885 76 T HA 0.113 4.462 4.350 -0.002 0.000 0.285 76 T C 0.780 175.628 174.700 0.247 0.000 1.019 76 T CA -0.421 61.809 62.100 0.218 0.000 1.010 76 T CB 1.364 70.304 68.868 0.120 0.000 1.022 76 T HN 0.590 nan 8.240 nan 0.000 0.466 77 E N 1.420 121.785 120.200 0.275 0.000 2.331 77 E HA -0.182 4.167 4.350 -0.002 0.000 0.199 77 E C 0.801 177.467 176.600 0.110 0.000 1.008 77 E CA 1.514 58.018 56.400 0.173 0.000 0.843 77 E CB 0.316 30.108 29.700 0.154 0.000 0.761 77 E HN 0.513 nan 8.360 nan 0.000 0.507 78 E N -0.666 119.597 120.200 0.106 0.000 2.048 78 E HA -0.068 4.281 4.350 -0.002 0.000 0.193 78 E C 2.041 178.688 176.600 0.078 0.000 0.956 78 E CA 1.745 58.191 56.400 0.077 0.000 0.846 78 E CB -0.655 29.082 29.700 0.062 0.000 0.827 78 E HN 0.355 nan 8.360 nan 0.000 0.466 79 T N 0.704 115.308 114.554 0.082 0.000 2.731 79 T HA -0.298 4.051 4.350 -0.002 0.000 0.263 79 T C 1.721 176.475 174.700 0.090 0.000 1.033 79 T CA 1.672 63.820 62.100 0.080 0.000 1.160 79 T CB -0.580 68.346 68.868 0.096 0.000 0.849 79 T HN -0.046 nan 8.240 nan 0.000 0.469 80 L N 1.535 122.827 121.223 0.116 0.000 1.970 80 L HA 0.007 4.346 4.340 -0.002 0.000 0.212 80 L C 2.802 179.724 176.870 0.086 0.000 1.071 80 L CA 1.825 56.740 54.840 0.125 0.000 0.751 80 L CB -1.112 41.022 42.059 0.124 0.000 0.889 80 L HN 0.408 nan 8.230 nan 0.000 0.432 81 K N -0.693 119.748 120.400 0.069 0.000 2.009 81 K HA -0.243 4.076 4.320 -0.002 0.000 0.210 81 K C 1.884 178.509 176.600 0.041 0.000 1.049 81 K CA 1.458 57.774 56.287 0.050 0.000 0.929 81 K CB -0.344 32.182 32.500 0.043 0.000 0.714 81 K HN 0.310 nan 8.250 nan 0.000 0.440 82 Q N 0.845 120.670 119.800 0.042 0.000 2.615 82 Q HA -0.178 4.161 4.340 -0.002 0.000 0.220 82 Q C 0.790 176.805 176.000 0.025 0.000 0.981 82 Q CA 1.015 56.837 55.803 0.032 0.000 0.939 82 Q CB 0.148 28.905 28.738 0.033 0.000 0.982 82 Q HN 0.316 nan 8.270 nan 0.000 0.550 83 Q N -1.497 118.321 119.800 0.030 0.000 2.081 83 Q HA 0.118 4.457 4.340 -0.002 0.000 0.220 83 Q C -0.450 175.558 176.000 0.013 0.000 0.775 83 Q CA 0.004 55.815 55.803 0.013 0.000 0.983 83 Q CB 1.061 29.804 28.738 0.008 0.000 1.188 83 Q HN 0.381 nan 8.270 nan 0.000 0.458 84 N N -1.295 117.420 118.700 0.025 0.000 2.936 84 N HA -0.149 4.590 4.740 -0.002 0.000 0.236 84 N C -0.220 175.310 175.510 0.034 0.000 0.930 84 N CA 0.788 53.852 53.050 0.024 0.000 0.966 84 N CB -1.790 36.704 38.487 0.012 0.000 1.090 84 N HN 0.054 nan 8.380 nan 0.000 0.592 85 V N 2.546 122.493 119.914 0.054 0.000 2.843 85 V HA -0.151 3.967 4.120 -0.002 0.000 0.305 85 V C 1.393 177.525 176.094 0.064 0.000 1.120 85 V CA 0.562 62.914 62.300 0.086 0.000 1.254 85 V CB 0.398 32.321 31.823 0.166 0.000 0.901 85 V HN 0.148 nan 8.190 nan 0.000 0.503 86 R N 3.394 123.929 120.500 0.059 0.000 2.546 86 R HA 0.565 4.904 4.340 -0.002 0.000 0.266 86 R C 1.207 177.515 176.300 0.013 0.000 1.086 86 R CA 0.013 56.133 56.100 0.034 0.000 1.160 86 R CB 0.023 30.339 30.300 0.027 0.000 1.138 86 R HN 1.112 nan 8.270 nan 0.000 0.567 87 G N 0.086 108.883 108.800 -0.005 0.000 2.175 87 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.244 87 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.244 87 G C 0.722 175.609 174.900 -0.022 0.000 0.982 87 G CA 0.297 45.374 45.100 -0.038 0.000 0.641 87 G HN 0.506 nan 8.290 nan 0.000 0.527 88 M N 0.156 119.763 119.600 0.011 0.000 2.686 88 M HA 0.038 4.517 4.480 -0.002 0.000 0.246 88 M C 2.222 178.553 176.300 0.051 0.000 1.096 88 M CA 1.698 57.025 55.300 0.045 0.000 1.076 88 M CB -0.280 32.344 32.600 0.040 0.000 1.504 88 M HN 0.449 nan 8.290 nan 0.000 0.524 89 K N 0.557 120.979 120.400 0.037 0.000 2.442 89 K HA -0.054 4.264 4.320 -0.002 0.000 0.198 89 K C 1.395 178.031 176.600 0.060 0.000 1.042 89 K CA 0.926 57.234 56.287 0.036 0.000 0.958 89 K CB -0.231 32.283 32.500 0.024 0.000 0.766 89 K HN 0.239 nan 8.250 nan 0.000 0.474 90 K N 0.232 120.692 120.400 0.099 0.000 2.243 90 K HA 0.058 4.377 4.320 -0.002 0.000 0.201 90 K C 1.724 178.513 176.600 0.316 0.000 1.051 90 K CA 0.404 56.803 56.287 0.187 0.000 0.970 90 K CB -0.042 32.538 32.500 0.133 0.000 0.755 90 K HN 0.077 nan 8.250 nan 0.000 0.465 91 L N 1.692 123.058 121.223 0.239 0.000 2.093 91 L HA -0.154 4.185 4.340 -0.002 0.000 0.208 91 L C 1.172 177.954 176.870 -0.146 0.000 1.085 91 L CA 1.902 56.671 54.840 -0.119 0.000 0.755 91 L CB -0.204 41.788 42.059 -0.113 0.000 0.904 91 L HN 0.087 nan 8.230 nan 0.000 0.435 92 D N -0.642 119.736 120.400 -0.036 0.000 2.144 92 D HA -0.153 4.486 4.640 -0.002 0.000 0.200 92 D C 1.825 178.116 176.300 -0.015 0.000 0.978 92 D CA 0.958 54.940 54.000 -0.030 0.000 0.833 92 D CB -0.483 40.313 40.800 -0.006 0.000 0.961 92 D HN 0.356 nan 8.370 nan 0.000 0.470 93 N N 0.434 119.147 118.700 0.021 0.000 2.025 93 N HA -0.203 4.536 4.740 -0.002 0.000 0.194 93 N C 1.808 177.328 175.510 0.016 0.000 1.044 93 N CA 0.821 53.890 53.050 0.033 0.000 0.851 93 N CB -0.811 37.721 38.487 0.076 0.000 1.036 93 N HN 0.269 nan 8.380 nan 0.000 0.422 94 Y N 1.841 122.072 120.300 -0.116 0.000 2.070 94 Y HA -0.239 4.310 4.550 -0.002 0.000 0.280 94 Y C 2.414 178.221 175.900 -0.155 0.000 1.148 94 Y CA 1.903 59.896 58.100 -0.179 0.000 1.125 94 Y CB -0.347 37.811 38.460 -0.503 0.000 0.975 94 Y HN -0.033 nan 8.280 nan 0.000 0.492 95 K N 0.357 120.691 120.400 -0.110 0.000 2.015 95 K HA -0.306 4.013 4.320 -0.002 0.000 0.216 95 K C 2.322 178.855 176.600 -0.112 0.000 1.052 95 K CA 2.204 58.443 56.287 -0.079 0.000 0.937 95 K CB -0.350 32.133 32.500 -0.030 0.000 0.719 95 K HN 0.180 nan 8.250 nan 0.000 0.446 96 K N 1.045 121.396 120.400 -0.082 0.000 2.032 96 K HA -0.298 4.021 4.320 -0.002 0.000 0.218 96 K C 2.115 178.657 176.600 -0.096 0.000 1.054 96 K CA 2.073 58.321 56.287 -0.065 0.000 0.941 96 K CB -0.145 32.330 32.500 -0.042 0.000 0.720 96 K HN -0.104 nan 8.250 nan 0.000 0.449 97 K N 1.063 121.377 120.400 -0.144 0.000 2.103 97 K HA -0.160 4.159 4.320 -0.002 0.000 0.207 97 K C 1.690 178.177 176.600 -0.187 0.000 1.048 97 K CA 1.963 58.154 56.287 -0.159 0.000 0.930 97 K CB -0.474 31.917 32.500 -0.180 0.000 0.716 97 K HN 0.277 nan 8.250 nan 0.000 0.444 98 D N -0.304 119.927 120.400 -0.281 0.000 2.077 98 D HA -0.134 4.505 4.640 -0.002 0.000 0.196 98 D C 1.708 177.964 176.300 -0.074 0.000 0.986 98 D CA 1.379 55.258 54.000 -0.201 0.000 0.829 98 D CB 0.064 40.727 40.800 -0.228 0.000 0.983 98 D HN 0.240 nan 8.370 nan 0.000 0.453 99 Q N -0.023 119.742 119.800 -0.058 0.000 2.077 99 Q HA -0.258 4.081 4.340 -0.002 0.000 0.206 99 Q C 2.184 178.182 176.000 -0.004 0.000 0.989 99 Q CA 1.585 57.377 55.803 -0.018 0.000 0.853 99 Q CB -0.302 28.428 28.738 -0.013 0.000 0.907 99 Q HN 0.343 nan 8.270 nan 0.000 0.418 100 E N -0.097 120.091 120.200 -0.020 0.000 2.169 100 E HA -0.227 4.122 4.350 -0.002 0.000 0.202 100 E C 1.966 178.587 176.600 0.035 0.000 1.016 100 E CA 1.962 58.360 56.400 -0.004 0.000 0.817 100 E CB -0.071 29.609 29.700 -0.034 0.000 0.736 100 E HN 0.422 nan 8.360 nan 0.000 0.462 101 T N -1.889 112.682 114.554 0.029 0.000 3.039 101 T HA 0.045 4.394 4.350 -0.002 0.000 0.250 101 T C 1.668 176.440 174.700 0.120 0.000 1.052 101 T CA 0.652 62.813 62.100 0.102 0.000 1.125 101 T CB -0.056 68.856 68.868 0.073 0.000 0.908 101 T HN -0.078 nan 8.240 nan 0.000 0.473 102 K N 0.678 121.111 120.400 0.054 0.000 2.281 102 K HA 0.081 4.400 4.320 -0.002 0.000 0.203 102 K C 2.399 179.014 176.600 0.025 0.000 1.046 102 K CA 0.875 57.179 56.287 0.028 0.000 0.938 102 K CB -0.090 32.418 32.500 0.014 0.000 0.737 102 K HN 0.319 nan 8.250 nan 0.000 0.458 103 R N -1.470 119.067 120.500 0.061 0.000 2.052 103 R HA -0.089 4.250 4.340 -0.002 0.000 0.224 103 R C 1.868 178.209 176.300 0.069 0.000 1.149 103 R CA 1.207 57.337 56.100 0.050 0.000 0.962 103 R CB -0.473 29.863 30.300 0.060 0.000 0.856 103 R HN 0.328 nan 8.270 nan 0.000 0.433 104 W N 1.417 122.679 121.300 -0.064 0.000 2.292 104 W HA -0.295 4.364 4.660 -0.001 0.000 0.304 104 W C 1.463 177.927 176.519 -0.092 0.000 1.228 104 W CA 1.373 58.678 57.345 -0.066 0.000 1.241 104 W CB -0.402 29.022 29.460 -0.061 0.000 1.142 104 W HN 0.163 nan 8.180 nan 0.000 0.520 105 L N 1.555 122.693 121.223 -0.142 0.000 1.970 105 L HA -0.216 4.122 4.340 -0.002 0.000 0.212 105 L C 2.365 179.025 176.870 -0.350 0.000 1.071 105 L CA 2.258 56.878 54.840 -0.366 0.000 0.751 105 L CB -1.399 40.543 42.059 -0.194 0.000 0.889 105 L HN -0.129 nan 8.230 nan 0.000 0.432 106 K N -0.491 119.786 120.400 -0.204 0.000 2.520 106 K HA -0.096 4.222 4.320 -0.002 0.000 0.197 106 K C 1.147 177.635 176.600 -0.186 0.000 1.043 106 K CA 0.884 57.073 56.287 -0.162 0.000 0.944 106 K CB -0.114 32.326 32.500 -0.099 0.000 0.770 106 K HN 0.340 nan 8.250 nan 0.000 0.480 107 N N -1.074 117.467 118.700 -0.265 0.000 2.143 107 N HA 0.122 4.861 4.740 -0.002 0.000 0.222 107 N C -0.766 174.540 175.510 -0.340 0.000 1.264 107 N CA 0.027 52.933 53.050 -0.240 0.000 0.897 107 N CB 0.952 39.336 38.487 -0.172 0.000 1.092 107 N HN 0.001 nan 8.380 nan 0.000 0.516 108 A N 1.601 124.077 122.820 -0.573 0.000 2.450 108 A HA 0.357 4.676 4.320 -0.002 0.000 0.255 108 A C 0.902 178.271 177.584 -0.359 0.000 1.096 108 A CA -0.261 51.371 52.037 -0.675 0.000 0.778 108 A CB 0.083 18.290 19.000 -1.321 0.000 1.031 108 A HN 0.253 nan 8.150 nan 0.000 0.494 109 S N 3.665 119.232 115.700 -0.221 0.000 2.559 109 S HA 0.119 4.588 4.470 -0.002 0.000 0.282 109 S C -1.288 173.248 174.600 -0.106 0.000 1.336 109 S CA -0.174 57.953 58.200 -0.123 0.000 1.037 109 S CB 0.099 63.260 63.200 -0.065 0.000 0.853 109 S HN 0.584 nan 8.310 nan 0.000 0.523 110 P HA -0.213 nan 4.420 nan 0.000 0.217 110 P C 1.378 178.680 177.300 0.004 0.000 1.151 110 P CA 1.724 64.802 63.100 -0.036 0.000 0.849 110 P CB 0.001 31.687 31.700 -0.022 0.000 0.787 111 E N -0.047 120.158 120.200 0.009 0.000 2.033 111 E HA -0.224 4.125 4.350 -0.002 0.000 0.199 111 E C 1.725 178.379 176.600 0.090 0.000 1.011 111 E CA 1.575 58.001 56.400 0.042 0.000 0.815 111 E CB -0.358 29.355 29.700 0.023 0.000 0.755 111 E HN 0.125 nan 8.360 nan 0.000 0.451 112 D N -0.255 120.189 120.400 0.073 0.000 2.178 112 D HA -0.126 4.512 4.640 -0.002 0.000 0.201 112 D C 2.011 178.451 176.300 0.234 0.000 0.980 112 D CA 0.848 54.951 54.000 0.172 0.000 0.842 112 D CB 0.034 40.914 40.800 0.133 0.000 0.948 112 D HN 0.138 nan 8.370 nan 0.000 0.472 113 V N 0.854 120.810 119.914 0.071 0.000 2.488 113 V HA -0.146 3.973 4.120 -0.002 0.000 0.246 113 V C 2.320 178.529 176.094 0.193 0.000 1.046 113 V CA 1.147 63.493 62.300 0.077 0.000 1.053 113 V CB -0.241 31.544 31.823 -0.062 0.000 0.679 113 V HN -0.027 nan 8.190 nan 0.000 0.458 114 E N -0.223 120.069 120.200 0.154 0.000 2.038 114 E HA -0.241 4.108 4.350 -0.002 0.000 0.195 114 E C 1.990 178.719 176.600 0.215 0.000 1.000 114 E CA 1.743 58.236 56.400 0.155 0.000 0.803 114 E CB -0.593 29.177 29.700 0.117 0.000 0.750 114 E HN 0.660 nan 8.360 nan 0.000 0.448 115 Y N -0.188 120.192 120.300 0.134 0.000 2.053 115 Y HA -0.368 4.181 4.550 -0.002 0.000 0.277 115 Y C 2.328 178.324 175.900 0.159 0.000 1.159 115 Y CA 2.318 60.496 58.100 0.130 0.000 1.125 115 Y CB -0.824 37.722 38.460 0.143 0.000 0.969 115 Y HN 0.229 nan 8.280 nan 0.000 0.492 116 Y N 1.357 121.831 120.300 0.289 0.000 2.102 116 Y HA -0.402 4.147 4.550 -0.001 0.000 0.280 116 Y C 2.225 178.168 175.900 0.071 0.000 1.178 116 Y CA 2.358 60.581 58.100 0.205 0.000 1.146 116 Y CB -0.676 37.985 38.460 0.334 0.000 0.968 116 Y HN 0.236 nan 8.280 nan 0.000 0.504 117 N N -0.577 118.266 118.700 0.239 0.000 2.120 117 N HA -0.202 4.537 4.740 -0.002 0.000 0.188 117 N C 1.968 177.448 175.510 -0.050 0.000 1.024 117 N CA 1.675 54.789 53.050 0.106 0.000 0.852 117 N CB -1.052 37.522 38.487 0.144 0.000 1.003 117 N HN 0.411 nan 8.380 nan 0.000 0.424 118 C N 1.369 120.624 119.300 -0.076 0.000 2.462 118 C HA -0.027 4.431 4.460 -0.002 0.000 0.278 118 C C 2.740 177.607 174.990 -0.205 0.000 1.253 118 C CA 0.393 59.332 59.018 -0.131 0.000 1.713 118 C CB -0.781 26.868 27.740 -0.152 0.000 2.049 118 C HN 0.464 nan 8.230 nan 0.000 0.477 119 Q N 0.538 120.153 119.800 -0.308 0.000 2.061 119 Q HA -0.197 4.142 4.340 -0.002 0.000 0.204 119 Q C 2.177 178.002 176.000 -0.290 0.000 0.984 119 Q CA 1.484 57.093 55.803 -0.324 0.000 0.846 119 Q CB -0.739 27.760 28.738 -0.399 0.000 0.902 119 Q HN 0.696 nan 8.270 nan 0.000 0.421 120 Q N 0.564 120.156 119.800 -0.347 0.000 2.291 120 Q HA -0.112 4.227 4.340 -0.002 0.000 0.206 120 Q C 1.821 177.690 176.000 -0.219 0.000 0.976 120 Q CA 0.786 56.394 55.803 -0.325 0.000 0.875 120 Q CB -0.036 28.433 28.738 -0.449 0.000 0.927 120 Q HN 0.546 nan 8.270 nan 0.000 0.450 121 E N 0.293 120.388 120.200 -0.176 0.000 2.047 121 E HA -0.107 4.242 4.350 -0.002 0.000 0.191 121 E C 2.172 178.681 176.600 -0.153 0.000 0.987 121 E CA 0.560 56.883 56.400 -0.129 0.000 0.799 121 E CB 0.018 29.663 29.700 -0.092 0.000 0.752 121 E HN 0.268 nan 8.360 nan 0.000 0.449 122 L N 0.387 121.507 121.223 -0.171 0.000 1.948 122 L HA -0.201 4.138 4.340 -0.002 0.000 0.212 122 L C 2.673 179.396 176.870 -0.244 0.000 1.074 122 L CA 1.501 56.236 54.840 -0.174 0.000 0.753 122 L CB -1.029 40.934 42.059 -0.161 0.000 0.888 122 L HN 0.131 nan 8.230 nan 0.000 0.432 123 T N -0.483 113.895 114.554 -0.293 0.000 2.668 123 T HA -0.300 4.048 4.350 -0.002 0.000 0.265 123 T C 1.483 175.771 174.700 -0.687 0.000 1.041 123 T CA 2.115 63.934 62.100 -0.469 0.000 1.160 123 T CB -0.392 68.230 68.868 -0.410 0.000 0.857 123 T HN 0.351 nan 8.240 nan 0.000 0.455 124 D N 0.307 120.452 120.400 -0.425 0.000 2.183 124 D HA -0.038 4.601 4.640 -0.002 0.000 0.203 124 D C 1.915 178.061 176.300 -0.256 0.000 0.969 124 D CA 0.870 54.673 54.000 -0.329 0.000 0.842 124 D CB -0.335 40.369 40.800 -0.160 0.000 0.957 124 D HN 0.403 nan 8.370 nan 0.000 0.484 125 D N 0.522 120.792 120.400 -0.217 0.000 2.103 125 D HA -0.070 4.569 4.640 -0.002 0.000 0.199 125 D C 2.268 178.458 176.300 -0.184 0.000 0.978 125 D CA 0.051 53.960 54.000 -0.153 0.000 0.829 125 D CB -0.243 40.493 40.800 -0.106 0.000 0.981 125 D HN 0.066 nan 8.370 nan 0.000 0.464 126 L N 0.817 121.900 121.223 -0.233 0.000 2.011 126 L HA -0.296 4.043 4.340 -0.002 0.000 0.225 126 L C 2.086 178.632 176.870 -0.539 0.000 1.084 126 L CA 2.024 56.704 54.840 -0.267 0.000 0.791 126 L CB -1.053 40.844 42.059 -0.269 0.000 0.898 126 L HN 0.386 nan 8.230 nan 0.000 0.440 127 H N -1.134 117.510 119.070 -0.710 0.000 2.541 127 H HA -0.147 4.408 4.556 -0.002 0.000 0.289 127 H C 1.986 176.924 175.328 -0.651 0.000 1.054 127 H CA 0.561 56.007 56.048 -1.004 0.000 1.250 127 H CB 0.246 29.695 29.762 -0.521 0.000 1.369 127 H HN 0.384 nan 8.280 nan 0.000 0.578 128 K N 0.153 120.397 120.400 -0.258 0.000 2.284 128 K HA -0.028 4.290 4.320 -0.002 0.000 0.198 128 K C 2.051 178.632 176.600 -0.033 0.000 1.048 128 K CA 0.105 56.329 56.287 -0.105 0.000 0.987 128 K CB 0.382 32.851 32.500 -0.053 0.000 0.800 128 K HN 0.312 nan 8.250 nan 0.000 0.486 129 Q N 0.339 120.121 119.800 -0.030 0.000 2.045 129 Q HA -0.208 4.131 4.340 -0.002 0.000 0.206 129 Q C 1.815 177.912 176.000 0.161 0.000 0.991 129 Q CA 1.504 57.356 55.803 0.082 0.000 0.851 129 Q CB -0.598 28.207 28.738 0.111 0.000 0.911 129 Q HN 0.338 nan 8.270 nan 0.000 0.418 130 Y N 1.512 121.741 120.300 -0.118 0.000 2.221 130 Y HA -0.239 4.310 4.550 -0.001 0.000 0.280 130 Y C 1.843 177.590 175.900 -0.255 0.000 1.225 130 Y CA 1.367 59.312 58.100 -0.257 0.000 1.191 130 Y CB -0.684 37.387 38.460 -0.649 0.000 0.964 130 Y HN 0.351 nan 8.280 nan 0.000 0.530 131 Q N -0.074 119.743 119.800 0.028 0.000 2.246 131 Q HA 0.228 4.567 4.340 -0.002 0.000 0.202 131 Q C 0.223 176.348 176.000 0.209 0.000 0.883 131 Q CA -0.048 55.738 55.803 -0.029 0.000 0.952 131 Q CB 0.245 29.004 28.738 0.035 0.000 1.078 131 Q HN 0.490 nan 8.270 nan 0.000 0.493 132 I N -2.410 118.327 120.570 0.279 0.000 2.498 132 I HA 0.397 4.566 4.170 -0.002 0.000 0.290 132 I C -0.491 175.641 176.117 0.024 0.000 1.032 132 I CA -1.263 60.189 61.300 0.253 0.000 1.073 132 I CB 1.583 39.795 38.000 0.353 0.000 1.251 132 I HN -0.328 nan 8.210 nan 0.000 0.426 133 V N 6.813 126.313 119.914 -0.690 0.000 2.599 133 V HA 0.142 4.261 4.120 -0.002 0.000 0.300 133 V C 1.389 177.220 176.094 -0.438 0.000 1.034 133 V CA 1.017 62.827 62.300 -0.817 0.000 1.115 133 V CB 0.797 31.874 31.823 -1.244 0.000 0.934 133 V HN 1.063 nan 8.190 nan 0.000 0.485 134 G N 4.653 113.233 108.800 -0.367 0.000 2.608 134 G HA2 0.153 4.112 3.960 -0.002 0.000 0.210 134 G HA3 0.153 4.112 3.960 -0.002 0.000 0.210 134 G C 0.585 175.345 174.900 -0.234 0.000 1.139 134 G CA 0.055 45.021 45.100 -0.223 0.000 0.812 134 G HN 0.613 nan 8.290 nan 0.000 0.529 135 R N 0.008 120.300 120.500 -0.345 0.000 2.633 135 R HA 0.289 4.627 4.340 -0.002 0.000 0.256 135 R C -1.374 174.686 176.300 -0.400 0.000 1.131 135 R CA -0.767 55.164 56.100 -0.281 0.000 0.994 135 R CB 0.947 31.139 30.300 -0.180 0.000 1.261 135 R HN 0.165 nan 8.270 nan 0.000 0.446 136 I N 4.660 124.996 120.570 -0.391 0.000 2.342 136 I HA 0.325 4.494 4.170 -0.002 0.000 0.291 136 I C 0.656 176.509 176.117 -0.439 0.000 1.010 136 I CA -0.497 60.499 61.300 -0.508 0.000 1.308 136 I CB 1.240 38.850 38.000 -0.650 0.000 1.400 136 I HN 0.894 nan 8.210 nan 0.000 0.488 137 I N 3.470 123.844 120.570 -0.326 0.000 4.187 137 I HA 0.658 4.827 4.170 -0.002 0.000 0.326 137 I C 0.618 176.720 176.117 -0.025 0.000 1.302 137 I CA 0.014 61.267 61.300 -0.077 0.000 1.196 137 I CB 0.466 38.505 38.000 0.065 0.000 1.095 137 I HN 0.699 nan 8.210 nan 0.000 0.411 138 A N 0.990 123.696 122.820 -0.190 0.000 2.568 138 A HA 0.811 5.130 4.320 -0.002 0.000 0.291 138 A C -1.373 176.244 177.584 0.056 0.000 1.159 138 A CA -0.331 51.708 52.037 0.003 0.000 0.679 138 A CB 0.992 19.962 19.000 -0.050 0.000 1.285 138 A HN 0.564 nan 8.150 nan 0.000 0.428 139 H N -0.559 118.653 119.070 0.236 0.000 3.037 139 H HA 0.709 5.263 4.556 -0.002 0.000 0.336 139 H C -0.869 174.657 175.328 0.329 0.000 1.323 139 H CA 0.095 56.331 56.048 0.313 0.000 1.159 139 H CB 0.865 30.763 29.762 0.226 0.000 1.882 139 H HN 1.216 nan 8.280 nan 0.000 0.535 140 S N 0.803 116.337 115.700 -0.276 0.000 2.738 140 S HA 0.370 4.839 4.470 -0.002 0.000 0.284 140 S C 0.264 174.563 174.600 -0.502 0.000 1.146 140 S CA -0.382 57.561 58.200 -0.428 0.000 0.997 140 S CB 1.487 64.446 63.200 -0.401 0.000 1.081 140 S HN 0.754 nan 8.310 nan 0.000 0.553 141 N N -0.156 118.362 118.700 -0.305 0.000 2.510 141 N HA 0.075 4.814 4.740 -0.002 0.000 0.186 141 N C 0.575 176.013 175.510 -0.120 0.000 1.051 141 N CA 0.530 53.475 53.050 -0.175 0.000 0.877 141 N CB -0.435 37.979 38.487 -0.122 0.000 1.183 141 N HN 0.884 nan 8.380 nan 0.000 0.443 142 Q N 2.516 122.230 119.800 -0.142 0.000 2.339 142 Q HA 0.041 4.380 4.340 -0.002 0.000 0.308 142 Q C -0.129 175.820 176.000 -0.085 0.000 1.097 142 Q CA 0.997 56.734 55.803 -0.110 0.000 1.007 142 Q CB -0.381 28.276 28.738 -0.136 0.000 1.051 142 Q HN 0.304 nan 8.270 nan 0.000 0.381 148 Y N 2.278 122.612 120.300 0.057 0.000 2.457 148 Y HA 0.637 5.185 4.550 -0.002 0.000 0.333 148 Y C -2.121 173.785 175.900 0.010 0.000 1.119 148 Y CA -2.281 55.864 58.100 0.075 0.000 1.143 148 Y CB 2.240 40.771 38.460 0.117 0.000 1.230 148 Y HN 0.066 nan 8.280 nan 0.000 0.469 149 P HA 0.180 nan 4.420 nan 0.000 0.282 149 P C -1.104 176.026 177.300 -0.284 0.000 1.259 149 P CA -0.537 62.504 63.100 -0.099 0.000 0.826 149 P CB 1.143 32.805 31.700 -0.062 0.000 1.064 150 D N 0.342 120.615 120.400 -0.212 0.000 2.329 150 D HA 0.269 4.908 4.640 -0.002 0.000 0.246 150 D C -0.557 175.706 176.300 -0.061 0.000 1.111 150 D CA 0.561 54.531 54.000 -0.050 0.000 0.941 150 D CB 0.208 41.045 40.800 0.061 0.000 1.169 150 D HN 0.307 nan 8.370 nan 0.000 0.441 151 Y N 0.090 120.631 120.300 0.402 0.000 2.442 151 Y HA 0.251 4.800 4.550 -0.003 0.000 0.344 151 Y C -0.609 175.205 175.900 -0.143 0.000 0.976 151 Y CA -1.160 57.027 58.100 0.144 0.000 1.040 151 Y CB 1.438 39.876 38.460 -0.037 0.000 1.228 151 Y HN 0.237 nan 8.280 nan 0.000 0.451 152 Y N 2.774 122.662 120.300 -0.686 0.000 2.327 152 Y HA 0.509 5.057 4.550 -0.003 0.000 0.336 152 Y C -0.544 174.937 175.900 -0.698 0.000 1.035 152 Y CA -1.024 56.423 58.100 -1.089 0.000 1.165 152 Y CB 0.615 38.175 38.460 -1.500 0.000 1.181 152 Y HN 0.673 nan 8.280 nan 0.000 0.494 153 C N 6.443 125.183 119.300 -0.934 0.000 2.408 153 C HA 0.419 4.878 4.460 -0.002 0.000 0.321 153 C C -0.351 173.901 174.990 -1.231 0.000 1.245 153 C CA -1.660 56.710 59.018 -1.081 0.000 1.523 153 C CB 0.991 27.842 27.740 -1.483 0.000 2.178 153 C HN 0.632 nan 8.230 nan 0.000 0.488 154 K N 1.872 121.691 120.400 -0.969 0.000 2.297 154 K HA 0.252 4.571 4.320 -0.002 0.000 0.286 154 K C -1.126 174.966 176.600 -0.847 0.000 1.053 154 K CA -0.002 55.755 56.287 -0.884 0.000 0.940 154 K CB 0.522 32.525 32.500 -0.828 0.000 1.019 154 K HN 0.793 nan 8.250 nan 0.000 0.475 155 W N 3.330 124.404 121.300 -0.377 0.000 2.417 155 W HA 0.277 4.935 4.660 -0.003 0.000 0.317 155 W C 0.776 177.158 176.519 -0.228 0.000 1.121 155 W CA -0.734 56.441 57.345 -0.284 0.000 1.208 155 W CB 0.700 30.018 29.460 -0.236 0.000 1.253 155 W HN 0.367 nan 8.180 nan 0.000 0.533 156 Q N 1.159 121.010 119.800 0.085 0.000 2.386 156 Q HA 0.205 4.544 4.340 -0.002 0.000 0.282 156 Q C 1.276 177.329 176.000 0.087 0.000 1.050 156 Q CA 1.378 57.207 55.803 0.044 0.000 0.918 156 Q CB 0.554 29.327 28.738 0.058 0.000 1.266 156 Q HN 0.958 nan 8.270 nan 0.000 0.423 157 G N 1.352 110.187 108.800 0.058 0.000 2.189 157 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.267 157 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.267 157 G C -0.144 174.760 174.900 0.006 0.000 0.975 157 G CA 0.387 45.544 45.100 0.095 0.000 0.644 157 G HN 0.413 nan 8.290 nan 0.000 0.537 158 L N -0.313 120.867 121.223 -0.072 0.000 2.350 158 L HA 0.592 4.931 4.340 -0.002 0.000 0.260 158 L C -2.259 174.557 176.870 -0.091 0.000 1.015 158 L CA -2.729 52.029 54.840 -0.138 0.000 0.821 158 L CB 2.062 43.974 42.059 -0.244 0.000 1.370 158 L HN -0.214 nan 8.230 nan 0.000 0.416 159 P HA -0.025 nan 4.420 nan 0.000 0.269 159 P C -0.133 177.165 177.300 -0.004 0.000 1.211 159 P CA 0.106 63.218 63.100 0.020 0.000 0.781 159 P CB 0.272 31.990 31.700 0.030 0.000 0.877 160 Y N 0.186 120.467 120.300 -0.032 0.000 2.483 160 Y HA -0.172 4.379 4.550 0.002 0.000 0.291 160 Y C 2.426 178.316 175.900 -0.016 0.000 1.143 160 Y CA 1.778 59.855 58.100 -0.038 0.000 1.289 160 Y CB -0.854 37.594 38.460 -0.019 0.000 0.983 160 Y HN 0.343 nan 8.280 nan 0.000 0.556 161 S N -0.688 115.091 115.700 0.131 0.000 2.500 161 S HA -0.118 4.351 4.470 -0.002 0.000 0.239 161 S C 1.115 175.746 174.600 0.051 0.000 0.989 161 S CA 1.137 59.390 58.200 0.088 0.000 0.951 161 S CB -0.102 63.135 63.200 0.062 0.000 0.759 161 S HN 0.410 nan 8.310 nan 0.000 0.523 162 E N 0.165 120.376 120.200 0.018 0.000 2.603 162 E HA 0.252 4.601 4.350 -0.002 0.000 0.211 162 E C -0.191 176.421 176.600 0.020 0.000 0.995 162 E CA -0.286 56.124 56.400 0.018 0.000 0.990 162 E CB 0.015 29.715 29.700 -0.001 0.000 1.036 162 E HN 0.450 nan 8.360 nan 0.000 0.475 163 C N 2.517 121.728 119.300 -0.149 0.000 2.634 163 C HA 0.221 4.679 4.460 -0.002 0.000 0.417 163 C C 1.177 175.857 174.990 -0.516 0.000 1.334 163 C CA -0.071 58.642 59.018 -0.508 0.000 1.829 163 C CB -0.611 26.645 27.740 -0.806 0.000 2.665 163 C HN 0.350 nan 8.230 nan 0.000 0.614 164 S N 1.575 116.958 115.700 -0.528 0.000 2.549 164 S HA 0.587 5.056 4.470 -0.002 0.000 0.280 164 S C -1.395 173.018 174.600 -0.312 0.000 1.109 164 S CA -0.776 57.295 58.200 -0.215 0.000 0.905 164 S CB 0.560 63.894 63.200 0.223 0.000 1.081 164 S HN 0.742 nan 8.310 nan 0.000 0.477 165 W N 1.806 123.126 121.300 0.034 0.000 2.304 165 W HA 0.474 5.133 4.660 -0.002 0.000 0.313 165 W C 0.623 177.193 176.519 0.086 0.000 1.323 165 W CA 0.140 57.556 57.345 0.119 0.000 1.223 165 W CB 0.667 30.210 29.460 0.139 0.000 1.237 165 W HN 0.570 nan 8.180 nan 0.000 0.535 166 E N 1.890 122.302 120.200 0.352 0.000 2.336 166 E HA 0.092 4.441 4.350 -0.002 0.000 0.267 166 E C -0.917 175.831 176.600 0.246 0.000 0.906 166 E CA -1.003 55.568 56.400 0.285 0.000 0.781 166 E CB 1.568 31.443 29.700 0.291 0.000 1.261 166 E HN 0.349 nan 8.360 nan 0.000 0.436 167 D N 0.792 121.293 120.400 0.170 0.000 2.488 167 D HA 0.039 4.678 4.640 -0.002 0.000 0.238 167 D C 0.605 177.007 176.300 0.171 0.000 1.138 167 D CA 0.442 54.512 54.000 0.117 0.000 0.873 167 D CB 1.030 41.856 40.800 0.044 0.000 1.183 167 D HN 0.498 nan 8.370 nan 0.000 0.458 168 G N 2.578 111.493 108.800 0.192 0.000 2.421 168 G HA2 0.241 4.200 3.960 -0.002 0.000 0.238 168 G HA3 0.241 4.200 3.960 -0.002 0.000 0.238 168 G C 0.939 175.831 174.900 -0.014 0.000 1.544 168 G CA 1.656 46.960 45.100 0.340 0.000 1.044 168 G HN 0.994 nan 8.290 nan 0.000 0.537 169 A N -1.116 121.388 122.820 -0.526 0.000 1.520 169 A HA -0.329 3.990 4.320 -0.002 0.000 0.366 169 A C 2.237 179.642 177.584 -0.299 0.000 1.703 169 A CA 2.697 54.186 52.037 -0.913 0.000 1.083 169 A CB -1.671 16.886 19.000 -0.738 0.000 1.474 169 A HN 1.345 nan 8.150 nan 0.000 0.718 170 L N -0.904 120.213 121.223 -0.176 0.000 1.978 170 L HA -0.245 4.094 4.340 -0.002 0.000 0.218 170 L C 2.555 179.425 176.870 -0.001 0.000 1.075 170 L CA 2.574 57.349 54.840 -0.109 0.000 0.767 170 L CB -0.312 41.662 42.059 -0.141 0.000 0.890 170 L HN 0.721 nan 8.230 nan 0.000 0.434 171 I N 0.016 120.644 120.570 0.097 0.000 2.226 171 I HA -0.253 3.916 4.170 -0.002 0.000 0.245 171 I C 2.775 178.995 176.117 0.173 0.000 1.100 171 I CA 1.872 63.301 61.300 0.215 0.000 1.374 171 I CB -1.264 36.853 38.000 0.194 0.000 1.057 171 I HN 0.452 nan 8.210 nan 0.000 0.413 172 S N 0.020 115.785 115.700 0.109 0.000 2.500 172 S HA -0.145 4.323 4.470 -0.002 0.000 0.239 172 S C 1.820 176.444 174.600 0.041 0.000 0.989 172 S CA 0.670 58.932 58.200 0.104 0.000 0.951 172 S CB -0.376 62.950 63.200 0.210 0.000 0.759 172 S HN 0.425 nan 8.310 nan 0.000 0.523 173 K N 0.891 121.286 120.400 -0.008 0.000 2.296 173 K HA 0.100 4.419 4.320 -0.002 0.000 0.200 173 K C 2.086 178.625 176.600 -0.102 0.000 1.048 173 K CA 0.923 57.187 56.287 -0.039 0.000 0.966 173 K CB 0.008 32.484 32.500 -0.040 0.000 0.754 173 K HN 0.468 nan 8.250 nan 0.000 0.466 174 K N -1.108 119.168 120.400 -0.208 0.000 2.544 174 K HA 0.097 4.416 4.320 -0.002 0.000 0.213 174 K C -0.156 176.052 176.600 -0.654 0.000 1.392 174 K CA 0.015 55.999 56.287 -0.506 0.000 0.980 174 K CB 0.751 32.773 32.500 -0.796 0.000 1.177 174 K HN -0.109 nan 8.250 nan 0.000 0.570 175 F N 1.400 121.349 119.950 -0.001 0.000 2.835 175 F HA 0.303 4.830 4.527 -0.001 0.000 0.342 175 F C 1.294 177.060 175.800 -0.057 0.000 1.202 175 F CA -0.581 57.399 58.000 -0.033 0.000 1.240 175 F CB 0.870 39.834 39.000 -0.061 0.000 1.005 175 F HN -0.009 nan 8.300 nan 0.000 0.507 176 Q N 1.664 121.513 119.800 0.082 0.000 2.096 176 Q HA -0.154 4.185 4.340 -0.002 0.000 0.204 176 Q C 2.395 178.433 176.000 0.063 0.000 0.982 176 Q CA 2.237 58.081 55.803 0.068 0.000 0.850 176 Q CB -0.115 28.665 28.738 0.070 0.000 0.901 176 Q HN 0.433 nan 8.270 nan 0.000 0.422 177 A N -0.587 122.272 122.820 0.065 0.000 1.948 177 A HA -0.258 4.060 4.320 -0.002 0.000 0.220 177 A C 2.391 180.004 177.584 0.049 0.000 1.177 177 A CA 1.685 53.757 52.037 0.058 0.000 0.636 177 A CB -1.232 17.801 19.000 0.056 0.000 0.815 177 A HN 0.624 nan 8.150 nan 0.000 0.449 178 C N -0.864 118.462 119.300 0.042 0.000 2.450 178 C HA 0.004 4.463 4.460 -0.002 0.000 0.279 178 C C 2.434 177.393 174.990 -0.051 0.000 1.335 178 C CA 0.904 59.911 59.018 -0.020 0.000 1.749 178 C CB -0.851 26.844 27.740 -0.076 0.000 1.963 178 C HN 0.718 nan 8.230 nan 0.000 0.501 179 I N 0.661 121.196 120.570 -0.058 0.000 2.703 179 I HA -0.034 4.134 4.170 -0.002 0.000 0.259 179 I C 1.815 178.029 176.117 0.162 0.000 1.151 179 I CA 1.741 63.002 61.300 -0.065 0.000 1.470 179 I CB -0.983 36.861 38.000 -0.261 0.000 1.112 179 I HN 0.206 nan 8.210 nan 0.000 0.437 180 D N 1.496 121.980 120.400 0.140 0.000 2.123 180 D HA -0.222 4.417 4.640 -0.002 0.000 0.196 180 D C 2.031 178.419 176.300 0.147 0.000 0.992 180 D CA 1.459 55.559 54.000 0.166 0.000 0.833 180 D CB 0.018 40.879 40.800 0.103 0.000 0.954 180 D HN 0.503 nan 8.370 nan 0.000 0.455 181 E N -0.491 119.767 120.200 0.095 0.000 2.017 181 E HA -0.200 4.149 4.350 -0.002 0.000 0.193 181 E C 2.041 178.680 176.600 0.065 0.000 0.997 181 E CA 0.753 57.193 56.400 0.067 0.000 0.804 181 E CB -0.287 29.439 29.700 0.043 0.000 0.757 181 E HN 0.333 nan 8.360 nan 0.000 0.448 182 Y N 0.627 120.871 120.300 -0.093 0.000 2.139 182 Y HA -0.244 4.304 4.550 -0.003 0.000 0.282 182 Y C 0.759 176.532 175.900 -0.212 0.000 1.179 182 Y CA 1.275 59.261 58.100 -0.189 0.000 1.161 182 Y CB -0.395 37.876 38.460 -0.315 0.000 0.970 182 Y HN -0.041 nan 8.280 nan 0.000 0.511 183 F N 1.845 121.674 119.950 -0.201 0.000 2.625 183 F HA 0.070 4.597 4.527 -0.001 0.000 0.373 183 F C 0.600 176.284 175.800 -0.193 0.000 1.158 183 F CA 0.208 58.028 58.000 -0.301 0.000 1.354 183 F CB -0.565 38.360 39.000 -0.125 0.000 1.692 183 F HN 0.097 nan 8.300 nan 0.000 0.634 184 S N 0.403 116.038 115.700 -0.109 0.000 2.468 184 S HA 0.819 5.287 4.470 -0.002 0.000 0.190 184 S C 0.001 174.554 174.600 -0.077 0.000 1.445 184 S CA -0.609 57.558 58.200 -0.055 0.000 1.084 184 S CB 0.515 63.687 63.200 -0.047 0.000 1.175 184 S HN 0.494 nan 8.310 nan 0.000 0.484 185 R N 0.000 120.471 120.500 -0.049 0.000 2.786 185 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 185 R CA 0.000 56.078 56.100 -0.036 0.000 0.921 185 R CB 0.000 30.274 30.300 -0.044 0.000 0.687 185 R HN 0.000 nan 8.270 nan 0.000 0.535