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 1ydh_1_A DATA FIRST_RESID 5 DATA SEQUENCE QRSRFRKICV FCGSHSGHRE VFSDAAIELG NELVKRKIDL VYGGGSVGLX DATA SEQUENCE GLISRRVYEG GLHVLGIIPK ALXPIEISGE TVGDVRVVAD XHERKAAXAQ DATA SEQUENCE EAEAFIALPG GYGTXEELLE XITWSQLGIH KKTVGLLNVD GYYNNLLALF DATA SEQUENCE DTGVEEGFIK PGARNIVVSA PTAKELXEKX EEYT 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.004 176.000 0.007 0.000 1.003 5 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 5 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 6 R N 0.787 121.287 120.500 0.000 0.000 2.643 6 R HA 0.562 4.917 4.340 0.025 0.000 0.270 6 R C -1.051 175.244 176.300 -0.008 0.000 1.061 6 R CA 0.674 56.769 56.100 -0.008 0.000 1.107 6 R CB 1.113 31.403 30.300 -0.017 0.000 0.999 6 R HN 0.655 nan 8.270 nan 0.000 0.460 7 S N 1.154 116.840 115.700 -0.022 0.000 2.541 7 S HA 0.322 4.807 4.470 0.025 0.000 0.271 7 S C 0.364 174.884 174.600 -0.133 0.000 1.133 7 S CA -0.891 57.285 58.200 -0.040 0.000 0.876 7 S CB 0.937 64.171 63.200 0.056 0.000 1.105 7 S HN 0.737 nan 8.310 nan 0.000 0.470 8 R N 1.459 121.766 120.500 -0.321 0.000 2.235 8 R HA 0.113 4.469 4.340 0.025 0.000 0.213 8 R C -0.400 175.664 176.300 -0.394 0.000 1.059 8 R CA 0.755 56.605 56.100 -0.417 0.000 0.997 8 R CB -0.474 29.474 30.300 -0.586 0.000 0.884 8 R HN 0.384 nan 8.270 nan 0.000 0.462 9 F N 1.793 121.730 119.950 -0.022 0.000 2.399 9 F HA 0.365 4.906 4.527 0.023 0.000 0.334 9 F C 1.601 177.378 175.800 -0.038 0.000 1.097 9 F CA -1.370 56.606 58.000 -0.040 0.000 1.076 9 F CB 1.541 40.507 39.000 -0.056 0.000 1.162 9 F HN -0.105 nan 8.300 nan 0.000 0.495 10 R N 0.125 120.717 120.500 0.153 0.000 2.316 10 R HA 0.371 4.726 4.340 0.025 0.000 0.201 10 R C -0.482 175.848 176.300 0.050 0.000 0.888 10 R CA -0.013 56.132 56.100 0.075 0.000 1.041 10 R CB 0.417 30.739 30.300 0.037 0.000 1.115 10 R HN 0.455 nan 8.270 nan 0.000 0.559 11 K N 1.332 121.753 120.400 0.035 0.000 2.578 11 K HA 0.464 4.799 4.320 0.025 0.000 0.250 11 K C -1.530 174.993 176.600 -0.128 0.000 0.955 11 K CA -0.327 55.944 56.287 -0.027 0.000 0.825 11 K CB 2.350 34.837 32.500 -0.022 0.000 1.151 11 K HN 0.019 nan 8.250 nan 0.000 0.432 12 I N 2.025 122.493 120.570 -0.171 0.000 2.509 12 I HA 0.304 4.489 4.170 0.025 0.000 0.293 12 I C -0.497 175.450 176.117 -0.284 0.000 1.020 12 I CA -1.127 59.982 61.300 -0.318 0.000 1.088 12 I CB 1.895 39.679 38.000 -0.360 0.000 1.267 12 I HN 0.613 nan 8.210 nan 0.000 0.430 13 C N 7.362 126.416 119.300 -0.411 0.000 2.307 13 C HA 0.610 5.085 4.460 0.025 0.000 0.340 13 C C 0.034 174.777 174.990 -0.412 0.000 1.275 13 C CA -0.216 58.612 59.018 -0.316 0.000 1.811 13 C CB 0.008 27.599 27.740 -0.248 0.000 2.372 13 C HN 0.528 nan 8.230 nan 0.000 0.531 14 V N 7.711 127.470 119.914 -0.257 0.000 2.347 14 V HA 0.408 4.543 4.120 0.025 0.000 0.280 14 V C -0.367 175.670 176.094 -0.095 0.000 1.021 14 V CA -0.266 61.909 62.300 -0.209 0.000 0.847 14 V CB 0.699 32.469 31.823 -0.087 0.000 0.990 14 V HN 0.721 nan 8.190 nan 0.000 0.444 15 F N 4.723 124.734 119.950 0.102 0.000 2.420 15 F HA 0.677 5.217 4.527 0.023 0.000 0.352 15 F C 0.683 176.532 175.800 0.081 0.000 1.108 15 F CA -0.691 57.361 58.000 0.087 0.000 1.162 15 F CB 0.795 39.830 39.000 0.058 0.000 1.118 15 F HN 0.747 nan 8.300 nan 0.000 0.510 16 C N 0.336 119.800 119.300 0.273 0.000 3.211 16 C HA 0.939 5.414 4.460 0.025 0.000 0.350 16 C C -0.019 175.045 174.990 0.123 0.000 1.413 16 C CA -0.673 58.440 59.018 0.159 0.000 1.203 16 C CB 1.316 29.123 27.740 0.112 0.000 1.506 16 C HN 1.078 nan 8.230 nan 0.000 0.448 17 G N -0.069 108.771 108.800 0.067 0.000 3.262 17 G HA2 0.575 4.550 3.960 0.025 0.000 0.229 17 G HA3 0.575 4.550 3.960 0.025 0.000 0.229 17 G C 0.248 175.152 174.900 0.008 0.000 1.280 17 G CA 0.287 45.416 45.100 0.048 0.000 0.951 17 G HN 1.012 nan 8.290 nan 0.000 0.589 18 S N -0.190 115.480 115.700 -0.051 0.000 2.593 18 S HA 0.217 4.702 4.470 0.025 0.000 0.217 18 S C 0.252 174.626 174.600 -0.376 0.000 0.966 18 S CA -0.090 57.996 58.200 -0.189 0.000 0.914 18 S CB -0.357 62.698 63.200 -0.243 0.000 0.776 18 S HN 0.411 nan 8.310 nan 0.000 0.523 19 H N -0.547 118.486 119.070 -0.062 0.000 2.573 19 H HA 0.374 4.945 4.556 0.024 0.000 0.351 19 H C 0.303 175.566 175.328 -0.109 0.000 1.163 19 H CA -0.454 55.538 56.048 -0.093 0.000 1.205 19 H CB 1.809 31.487 29.762 -0.141 0.000 1.605 19 H HN -0.003 nan 8.280 nan 0.000 0.525 20 S N 0.616 116.328 115.700 0.020 0.000 2.502 20 S HA 0.223 4.709 4.470 0.025 0.000 0.215 20 S C 0.811 175.381 174.600 -0.050 0.000 1.009 20 S CA 0.315 58.512 58.200 -0.006 0.000 0.908 20 S CB 0.653 63.867 63.200 0.024 0.000 0.801 20 S HN 1.056 nan 8.310 nan 0.000 0.505 21 G N 1.140 109.853 108.800 -0.145 0.000 2.712 21 G HA2 -0.158 3.817 3.960 0.025 0.000 0.686 21 G HA3 -0.158 3.817 3.960 0.025 0.000 0.686 21 G C -0.107 174.738 174.900 -0.092 0.000 1.321 21 G CA -0.465 44.463 45.100 -0.286 0.000 0.813 21 G HN 0.298 nan 8.290 nan 0.000 0.599 22 H N 0.983 120.063 119.070 0.018 0.000 2.395 22 H HA 0.019 4.590 4.556 0.025 0.000 0.299 22 H C 1.933 177.323 175.328 0.102 0.000 1.070 22 H CA 1.628 57.707 56.048 0.050 0.000 1.356 22 H CB 0.150 29.931 29.762 0.031 0.000 1.401 22 H HN 0.486 nan 8.280 nan 0.000 0.524 23 R N 1.345 122.028 120.500 0.306 0.000 2.459 23 R HA 0.049 4.405 4.340 0.025 0.000 0.281 23 R C 1.139 177.543 176.300 0.175 0.000 1.050 23 R CA -0.430 55.802 56.100 0.220 0.000 1.055 23 R CB 1.182 31.597 30.300 0.191 0.000 1.045 23 R HN 0.140 nan 8.270 nan 0.000 0.495 24 E N 1.422 121.664 120.200 0.069 0.000 2.204 24 E HA -0.144 4.221 4.350 0.025 0.000 0.195 24 E C 1.734 178.317 176.600 -0.028 0.000 0.990 24 E CA 0.900 57.319 56.400 0.032 0.000 0.821 24 E CB -0.019 29.686 29.700 0.008 0.000 0.750 24 E HN 0.428 nan 8.360 nan 0.000 0.477 25 V N 0.416 120.248 119.914 -0.136 0.000 2.453 25 V HA -0.273 3.863 4.120 0.025 0.000 0.252 25 V C 1.812 177.707 176.094 -0.331 0.000 1.068 25 V CA 1.603 63.735 62.300 -0.280 0.000 1.070 25 V CB -0.446 31.129 31.823 -0.413 0.000 0.664 25 V HN 0.106 nan 8.190 nan 0.000 0.461 26 F N 0.617 120.537 119.950 -0.050 0.000 2.146 26 F HA -0.085 4.464 4.527 0.036 0.000 0.298 26 F C 2.735 178.498 175.800 -0.062 0.000 1.096 26 F CA 1.738 59.689 58.000 -0.081 0.000 1.275 26 F CB -1.103 37.816 39.000 -0.134 0.000 1.008 26 F HN 0.095 nan 8.300 nan 0.000 0.480 27 S N 0.024 115.791 115.700 0.112 0.000 2.370 27 S HA -0.200 4.286 4.470 0.025 0.000 0.226 27 S C 1.638 176.245 174.600 0.012 0.000 1.033 27 S CA 1.568 59.797 58.200 0.049 0.000 1.011 27 S CB -0.462 62.761 63.200 0.038 0.000 0.852 27 S HN 0.349 nan 8.310 nan 0.000 0.457 28 D N 1.963 122.356 120.400 -0.012 0.000 2.104 28 D HA -0.082 4.573 4.640 0.025 0.000 0.194 28 D C 2.197 178.481 176.300 -0.027 0.000 0.994 28 D CA 1.366 55.349 54.000 -0.028 0.000 0.830 28 D CB -0.620 40.151 40.800 -0.049 0.000 0.959 28 D HN 0.400 nan 8.370 nan 0.000 0.452 29 A N 1.285 124.084 122.820 -0.035 0.000 1.883 29 A HA -0.122 4.213 4.320 0.025 0.000 0.217 29 A C 2.376 179.962 177.584 0.002 0.000 1.186 29 A CA 2.699 54.726 52.037 -0.017 0.000 0.624 29 A CB -0.904 18.087 19.000 -0.015 0.000 0.822 29 A HN 0.257 nan 8.150 nan 0.000 0.444 30 A N -0.228 122.599 122.820 0.013 0.000 1.908 30 A HA -0.125 4.210 4.320 0.025 0.000 0.218 30 A C 2.136 179.710 177.584 -0.016 0.000 1.181 30 A CA 1.681 53.719 52.037 0.002 0.000 0.627 30 A CB -0.654 18.349 19.000 0.005 0.000 0.818 30 A HN 0.517 nan 8.150 nan 0.000 0.445 31 I N -0.493 120.068 120.570 -0.014 0.000 2.226 31 I HA -0.255 3.930 4.170 0.025 0.000 0.245 31 I C 2.506 178.611 176.117 -0.019 0.000 1.100 31 I CA 1.612 62.900 61.300 -0.019 0.000 1.374 31 I CB -0.418 37.573 38.000 -0.015 0.000 1.057 31 I HN 0.411 nan 8.210 nan 0.000 0.413 32 E N 0.398 120.589 120.200 -0.016 0.000 2.110 32 E HA -0.257 4.108 4.350 0.025 0.000 0.193 32 E C 2.124 178.716 176.600 -0.014 0.000 0.988 32 E CA 1.152 57.544 56.400 -0.014 0.000 0.804 32 E CB -0.167 29.526 29.700 -0.012 0.000 0.745 32 E HN 0.306 nan 8.360 nan 0.000 0.458 33 L N 0.680 121.894 121.223 -0.015 0.000 2.093 33 L HA -0.025 4.330 4.340 0.025 0.000 0.208 33 L C 2.162 179.013 176.870 -0.033 0.000 1.085 33 L CA 1.983 56.811 54.840 -0.021 0.000 0.755 33 L CB -0.781 41.266 42.059 -0.020 0.000 0.904 33 L HN 0.075 nan 8.230 nan 0.000 0.435 34 G N -0.477 108.300 108.800 -0.038 0.000 2.446 34 G HA2 -0.342 3.633 3.960 0.025 0.000 0.217 34 G HA3 -0.342 3.633 3.960 0.025 0.000 0.217 34 G C 1.443 176.324 174.900 -0.031 0.000 1.168 34 G CA 0.930 46.003 45.100 -0.045 0.000 0.771 34 G HN 0.462 nan 8.290 nan 0.000 0.551 35 N N 0.879 119.565 118.700 -0.023 0.000 2.069 35 N HA -0.088 4.667 4.740 0.025 0.000 0.191 35 N C 2.133 177.636 175.510 -0.011 0.000 1.031 35 N CA 1.216 54.256 53.050 -0.016 0.000 0.852 35 N CB -0.306 38.174 38.487 -0.012 0.000 1.018 35 N HN 0.296 nan 8.380 nan 0.000 0.423 36 E N 0.888 121.082 120.200 -0.010 0.000 2.110 36 E HA -0.067 4.298 4.350 0.025 0.000 0.193 36 E C 2.282 178.881 176.600 -0.003 0.000 0.988 36 E CA 0.353 56.752 56.400 -0.003 0.000 0.804 36 E CB -0.279 29.421 29.700 -0.000 0.000 0.745 36 E HN 0.414 nan 8.360 nan 0.000 0.458 37 L N 0.271 121.484 121.223 -0.017 0.000 2.027 37 L HA -0.152 4.203 4.340 0.025 0.000 0.206 37 L C 2.578 179.444 176.870 -0.007 0.000 1.074 37 L CA 0.744 55.574 54.840 -0.017 0.000 0.745 37 L CB -0.655 41.380 42.059 -0.040 0.000 0.898 37 L HN -0.022 nan 8.230 nan 0.000 0.433 38 V N 0.237 120.143 119.914 -0.012 0.000 2.252 38 V HA -0.344 3.791 4.120 0.025 0.000 0.249 38 V C 2.502 178.594 176.094 -0.004 0.000 1.056 38 V CA 1.971 64.265 62.300 -0.011 0.000 1.022 38 V CB -0.621 31.192 31.823 -0.017 0.000 0.641 38 V HN 0.430 nan 8.190 nan 0.000 0.445 39 K N -0.256 120.143 120.400 -0.001 0.000 2.113 39 K HA -0.167 4.168 4.320 0.025 0.000 0.208 39 K C 2.120 178.726 176.600 0.011 0.000 1.047 39 K CA 1.496 57.785 56.287 0.004 0.000 0.928 39 K CB -0.222 32.282 32.500 0.006 0.000 0.716 39 K HN 0.438 nan 8.250 nan 0.000 0.446 40 R N 0.411 120.922 120.500 0.019 0.000 2.317 40 R HA 0.104 4.459 4.340 0.025 0.000 0.208 40 R C -0.226 176.091 176.300 0.029 0.000 0.914 40 R CA 0.014 56.132 56.100 0.031 0.000 1.060 40 R CB 0.390 30.724 30.300 0.057 0.000 1.015 40 R HN -0.012 nan 8.270 nan 0.000 0.498 41 K N 0.674 121.085 120.400 0.018 0.000 3.161 41 K HA -0.167 4.168 4.320 0.025 0.000 0.270 41 K C -0.710 175.906 176.600 0.026 0.000 1.115 41 K CA 0.761 57.057 56.287 0.016 0.000 0.789 41 K CB -1.813 30.694 32.500 0.011 0.000 1.256 41 K HN 0.307 nan 8.250 nan 0.000 0.492 42 I N 1.468 122.053 120.570 0.026 0.000 2.336 42 I HA 0.134 4.319 4.170 0.025 0.000 0.292 42 I C 0.684 176.812 176.117 0.018 0.000 0.991 42 I CA -0.651 60.666 61.300 0.029 0.000 1.227 42 I CB 1.105 39.122 38.000 0.028 0.000 1.366 42 I HN -0.057 nan 8.210 nan 0.000 0.466 43 D N 5.376 125.796 120.400 0.033 0.000 2.341 43 D HA 0.254 4.909 4.640 0.025 0.000 0.245 43 D C -0.401 175.911 176.300 0.021 0.000 1.106 43 D CA -0.249 53.785 54.000 0.056 0.000 0.905 43 D CB 1.739 42.606 40.800 0.111 0.000 1.202 43 D HN 0.146 nan 8.370 nan 0.000 0.426 44 L N 2.335 123.569 121.223 0.018 0.000 2.276 44 L HA 0.303 4.658 4.340 0.025 0.000 0.286 44 L C -0.971 175.936 176.870 0.060 0.000 1.061 44 L CA -0.389 54.443 54.840 -0.012 0.000 0.807 44 L CB 1.362 43.373 42.059 -0.079 0.000 1.177 44 L HN 0.065 nan 8.230 nan 0.000 0.429 45 V N 6.783 126.726 119.914 0.047 0.000 2.483 45 V HA 0.606 4.741 4.120 0.025 0.000 0.295 45 V C -0.504 175.703 176.094 0.189 0.000 1.035 45 V CA -0.329 62.038 62.300 0.112 0.000 0.896 45 V CB 1.058 32.908 31.823 0.045 0.000 0.986 45 V HN 0.880 nan 8.190 nan 0.000 0.447 46 Y N 1.673 121.972 120.300 -0.003 0.000 2.914 46 Y HA 0.687 5.253 4.550 0.026 0.000 0.327 46 Y C 0.864 176.794 175.900 0.050 0.000 1.440 46 Y CA -0.651 57.457 58.100 0.014 0.000 1.086 46 Y CB 1.123 39.578 38.460 -0.008 0.000 1.544 46 Y HN 0.474 nan 8.280 nan 0.000 0.442 47 G N -0.494 108.054 108.800 -0.420 0.000 2.985 47 G HA2 0.391 4.366 3.960 0.025 0.000 0.209 47 G HA3 0.391 4.366 3.960 0.025 0.000 0.209 47 G C 1.052 175.590 174.900 -0.603 0.000 1.165 47 G CA -0.032 44.855 45.100 -0.354 0.000 0.776 47 G HN 2.070 nan 8.290 nan 0.000 0.541 48 G N -1.157 106.796 108.800 -1.411 0.000 2.176 48 G HA2 -0.043 3.933 3.960 0.025 0.000 0.253 48 G HA3 -0.043 3.933 3.960 0.025 0.000 0.253 48 G C 0.771 175.484 174.900 -0.312 0.000 0.979 48 G CA 0.255 44.868 45.100 -0.812 0.000 0.641 48 G HN 1.058 nan 8.290 nan 0.000 0.530 49 G N -0.144 108.554 108.800 -0.169 0.000 2.539 49 G HA2 0.570 4.545 3.960 0.025 0.000 0.258 49 G HA3 0.570 4.545 3.960 0.025 0.000 0.258 49 G C 0.979 175.964 174.900 0.142 0.000 1.202 49 G CA 0.928 46.043 45.100 0.025 0.000 0.851 49 G HN 1.375 nan 8.290 nan 0.000 0.556 50 S N -1.142 114.588 115.700 0.050 0.000 2.603 50 S HA 0.308 4.793 4.470 0.025 0.000 0.232 50 S C 0.590 175.191 174.600 0.002 0.000 1.016 50 S CA 0.353 58.573 58.200 0.034 0.000 0.976 50 S CB -0.261 62.940 63.200 0.002 0.000 0.921 50 S HN 1.093 nan 8.310 nan 0.000 0.516 51 V N -2.266 117.642 119.914 -0.011 0.000 3.158 51 V HA 0.980 5.115 4.120 0.025 0.000 0.315 51 V C 0.911 176.980 176.094 -0.043 0.000 1.148 51 V CA -0.214 62.063 62.300 -0.039 0.000 1.042 51 V CB 0.416 32.197 31.823 -0.070 0.000 1.101 51 V HN 0.908 nan 8.190 nan 0.000 0.448 52 G N 0.161 108.927 108.800 -0.057 0.000 2.569 52 G HA2 -0.182 3.793 3.960 0.025 0.000 0.259 52 G HA3 -0.182 3.793 3.960 0.025 0.000 0.259 52 G C -0.258 174.632 174.900 -0.016 0.000 1.263 52 G CA 0.094 45.164 45.100 -0.052 0.000 0.928 52 G HN 1.100 nan 8.290 nan 0.000 0.572 56 L N 0.720 121.916 121.223 -0.045 0.000 2.072 56 L HA 0.293 4.648 4.340 0.025 0.000 0.205 56 L C 2.519 179.345 176.870 -0.073 0.000 1.079 56 L CA 1.318 56.131 54.840 -0.044 0.000 0.752 56 L CB -0.177 41.869 42.059 -0.022 0.000 0.906 56 L HN 0.326 nan 8.230 nan 0.000 0.436 57 I N -0.709 119.801 120.570 -0.101 0.000 2.353 57 I HA -0.253 3.932 4.170 0.025 0.000 0.248 57 I C 2.654 178.642 176.117 -0.214 0.000 1.119 57 I CA 1.339 62.559 61.300 -0.133 0.000 1.417 57 I CB 0.100 38.026 38.000 -0.122 0.000 1.078 57 I HN 0.321 nan 8.210 nan 0.000 0.421 58 S N 0.708 116.195 115.700 -0.354 0.000 2.383 58 S HA -0.165 4.320 4.470 0.025 0.000 0.227 58 S C 2.136 176.625 174.600 -0.185 0.000 1.026 58 S CA 0.734 58.663 58.200 -0.450 0.000 0.981 58 S CB -0.603 62.120 63.200 -0.794 0.000 0.818 58 S HN 0.461 nan 8.310 nan 0.000 0.472 59 R N 0.835 121.262 120.500 -0.121 0.000 2.075 59 R HA 0.083 4.438 4.340 0.025 0.000 0.232 59 R C 2.690 179.000 176.300 0.016 0.000 1.126 59 R CA 1.359 57.441 56.100 -0.030 0.000 0.963 59 R CB -0.284 29.998 30.300 -0.030 0.000 0.858 59 R HN 0.321 nan 8.270 nan 0.000 0.435 60 R N 0.881 121.367 120.500 -0.025 0.000 2.073 60 R HA -0.083 4.273 4.340 0.025 0.000 0.234 60 R C 1.948 178.241 176.300 -0.013 0.000 1.134 60 R CA 1.475 57.565 56.100 -0.016 0.000 0.952 60 R CB -0.728 29.553 30.300 -0.031 0.000 0.850 60 R HN 0.019 nan 8.270 nan 0.000 0.433 61 V N 0.214 120.108 119.914 -0.033 0.000 2.295 61 V HA -0.240 3.895 4.120 0.025 0.000 0.246 61 V C 1.987 178.088 176.094 0.011 0.000 1.049 61 V CA 2.007 64.290 62.300 -0.028 0.000 1.024 61 V CB -0.827 30.959 31.823 -0.062 0.000 0.648 61 V HN 0.344 nan 8.190 nan 0.000 0.447 62 Y N 1.450 121.693 120.300 -0.095 0.000 2.081 62 Y HA -0.313 4.251 4.550 0.024 0.000 0.280 62 Y C 2.577 178.449 175.900 -0.046 0.000 1.163 62 Y CA 2.338 60.394 58.100 -0.074 0.000 1.135 62 Y CB -0.289 38.122 38.460 -0.081 0.000 0.970 62 Y HN 0.354 nan 8.280 nan 0.000 0.498 63 E N -0.995 119.242 120.200 0.061 0.000 2.209 63 E HA -0.182 4.183 4.350 0.025 0.000 0.196 63 E C 2.072 178.634 176.600 -0.063 0.000 0.993 63 E CA 0.925 57.318 56.400 -0.010 0.000 0.819 63 E CB -0.434 29.286 29.700 0.034 0.000 0.745 63 E HN 0.618 nan 8.360 nan 0.000 0.477 64 G N -0.634 108.132 108.800 -0.057 0.000 3.042 64 G HA2 0.199 4.175 3.960 0.025 0.000 0.212 64 G HA3 0.199 4.175 3.960 0.025 0.000 0.212 64 G C 0.955 175.811 174.900 -0.073 0.000 1.166 64 G CA 0.145 45.213 45.100 -0.053 0.000 0.767 64 G HN 0.375 nan 8.290 nan 0.000 0.546 65 G N -0.937 107.788 108.800 -0.124 0.000 2.131 65 G HA2 -0.208 3.768 3.960 0.025 0.000 0.223 65 G HA3 -0.208 3.768 3.960 0.025 0.000 0.223 65 G C 0.068 174.915 174.900 -0.088 0.000 0.990 65 G CA 0.148 45.165 45.100 -0.139 0.000 0.671 65 G HN 0.412 nan 8.290 nan 0.000 0.521 66 L N 0.179 121.366 121.223 -0.061 0.000 2.332 66 L HA 0.613 4.968 4.340 0.025 0.000 0.269 66 L C 0.992 177.887 176.870 0.042 0.000 1.016 66 L CA -1.281 53.560 54.840 0.002 0.000 0.809 66 L CB 1.158 43.221 42.059 0.007 0.000 1.280 66 L HN 0.289 nan 8.230 nan 0.000 0.447 67 H N 0.809 119.884 119.070 0.008 0.000 2.652 67 H HA 0.362 4.933 4.556 0.025 0.000 0.349 67 H C -1.386 173.986 175.328 0.072 0.000 1.099 67 H CA -0.292 55.784 56.048 0.047 0.000 1.417 67 H CB 1.308 31.093 29.762 0.039 0.000 1.457 67 H HN 0.225 nan 8.280 nan 0.000 0.568 68 V N 7.384 127.005 119.914 -0.487 0.000 2.378 68 V HA 0.118 4.253 4.120 0.025 0.000 0.288 68 V C -0.401 175.515 176.094 -0.297 0.000 1.016 68 V CA -0.755 61.403 62.300 -0.237 0.000 0.840 68 V CB 1.432 33.204 31.823 -0.085 0.000 0.994 68 V HN 0.486 nan 8.190 nan 0.000 0.431 69 L N 5.344 126.581 121.223 0.023 0.000 2.294 69 L HA 0.860 5.215 4.340 0.025 0.000 0.283 69 L C 0.462 177.439 176.870 0.177 0.000 1.015 69 L CA 0.189 55.110 54.840 0.136 0.000 0.831 69 L CB 1.167 43.360 42.059 0.223 0.000 1.217 69 L HN 0.662 nan 8.230 nan 0.000 0.420 70 G N 6.105 114.946 108.800 0.068 0.000 2.348 70 G HA2 0.602 4.577 3.960 0.025 0.000 0.312 70 G HA3 0.602 4.577 3.960 0.025 0.000 0.312 70 G C -0.774 174.039 174.900 -0.144 0.000 1.126 70 G CA -0.450 44.510 45.100 -0.233 0.000 0.865 70 G HN 0.597 nan 8.290 nan 0.000 0.474 71 I N 2.573 123.042 120.570 -0.168 0.000 2.410 71 I HA 0.438 4.623 4.170 0.025 0.000 0.286 71 I C -0.726 175.337 176.117 -0.090 0.000 1.009 71 I CA -0.539 60.720 61.300 -0.069 0.000 1.111 71 I CB 1.836 39.838 38.000 0.004 0.000 1.262 71 I HN 0.304 nan 8.210 nan 0.000 0.443 72 I N 8.216 128.745 120.570 -0.070 0.000 2.619 72 I HA 0.509 4.694 4.170 0.025 0.000 0.292 72 I C -2.638 173.456 176.117 -0.037 0.000 1.100 72 I CA -2.223 59.035 61.300 -0.069 0.000 1.043 72 I CB 3.227 41.170 38.000 -0.096 0.000 1.239 72 I HN 0.235 nan 8.210 nan 0.000 0.420 73 P HA 0.132 nan 4.420 nan 0.000 0.271 73 P C -0.231 177.055 177.300 -0.023 0.000 1.216 73 P CA -0.312 62.775 63.100 -0.021 0.000 0.771 73 P CB 0.574 32.258 31.700 -0.027 0.000 0.864 74 K N 2.739 123.130 120.400 -0.016 0.000 2.127 74 K HA -0.228 4.107 4.320 0.025 0.000 0.208 74 K C 1.452 178.041 176.600 -0.018 0.000 1.047 74 K CA 2.094 58.372 56.287 -0.015 0.000 0.927 74 K CB -0.989 31.506 32.500 -0.009 0.000 0.716 74 K HN 0.341 nan 8.250 nan 0.000 0.450 75 A N 1.212 124.021 122.820 -0.019 0.000 2.206 75 A HA 0.190 4.525 4.320 0.025 0.000 0.211 75 A C 1.098 178.668 177.584 -0.022 0.000 1.158 75 A CA 0.132 52.157 52.037 -0.019 0.000 0.761 75 A CB -0.264 18.725 19.000 -0.018 0.000 0.801 75 A HN 0.226 nan 8.150 nan 0.000 0.473 79 I N 0.051 120.605 120.570 -0.026 0.000 2.731 79 I HA 0.048 4.233 4.170 0.025 0.000 0.260 79 I C 1.518 177.611 176.117 -0.041 0.000 1.138 79 I CA 0.895 62.178 61.300 -0.029 0.000 1.461 79 I CB 0.281 38.267 38.000 -0.023 0.000 1.128 79 I HN 0.003 nan 8.210 nan 0.000 0.438 80 E N 0.518 120.692 120.200 -0.043 0.000 2.476 80 E HA 0.275 4.640 4.350 0.025 0.000 0.199 80 E C 0.171 176.745 176.600 -0.043 0.000 1.021 80 E CA 0.142 56.512 56.400 -0.050 0.000 0.907 80 E CB 0.811 30.479 29.700 -0.052 0.000 0.974 80 E HN 0.355 nan 8.360 nan 0.000 0.489 81 I N 0.768 121.315 120.570 -0.038 0.000 2.389 81 I HA 0.253 4.438 4.170 0.025 0.000 0.288 81 I C -0.407 175.692 176.117 -0.029 0.000 0.999 81 I CA -0.616 60.664 61.300 -0.032 0.000 1.129 81 I CB 1.954 39.934 38.000 -0.033 0.000 1.288 81 I HN -0.177 nan 8.210 nan 0.000 0.444 82 S N 3.424 119.107 115.700 -0.027 0.000 2.536 82 S HA 0.687 5.172 4.470 0.025 0.000 0.271 82 S C 0.435 175.020 174.600 -0.024 0.000 1.134 82 S CA 0.346 58.531 58.200 -0.026 0.000 0.897 82 S CB 1.643 64.825 63.200 -0.029 0.000 1.094 82 S HN 1.104 nan 8.310 nan 0.000 0.473 83 G N 3.615 112.402 108.800 -0.021 0.000 3.639 83 G HA2 -0.258 3.717 3.960 0.025 0.000 0.224 83 G HA3 -0.258 3.717 3.960 0.025 0.000 0.224 83 G C 0.017 174.902 174.900 -0.024 0.000 1.339 83 G CA 1.232 46.319 45.100 -0.021 0.000 0.933 83 G HN 1.495 nan 8.290 nan 0.000 0.568 84 E N -0.896 119.285 120.200 -0.032 0.000 2.422 84 E HA 0.537 4.902 4.350 0.025 0.000 0.280 84 E C -0.444 176.125 176.600 -0.051 0.000 1.091 84 E CA -0.214 56.161 56.400 -0.041 0.000 0.849 84 E CB 0.602 30.272 29.700 -0.050 0.000 1.353 84 E HN 0.725 nan 8.360 nan 0.000 0.449 85 T N -1.269 113.247 114.554 -0.063 0.000 2.902 85 T HA 0.575 4.941 4.350 0.025 0.000 0.280 85 T C -0.013 174.611 174.700 -0.126 0.000 0.992 85 T CA -0.718 61.343 62.100 -0.066 0.000 1.015 85 T CB 1.290 70.125 68.868 -0.056 0.000 1.044 85 T HN 0.306 nan 8.240 nan 0.000 0.520 86 V N 2.212 122.063 119.914 -0.106 0.000 2.350 86 V HA 0.683 4.818 4.120 0.025 0.000 0.285 86 V C 1.063 177.024 176.094 -0.222 0.000 1.014 86 V CA 0.401 62.552 62.300 -0.247 0.000 0.831 86 V CB -0.041 31.672 31.823 -0.182 0.000 1.000 86 V HN 1.555 nan 8.190 nan 0.000 0.433 87 G N 5.265 113.813 108.800 -0.421 0.000 2.499 87 G HA2 -0.154 3.821 3.960 0.025 0.000 0.232 87 G HA3 -0.154 3.821 3.960 0.025 0.000 0.232 87 G C -0.755 174.103 174.900 -0.070 0.000 1.251 87 G CA -0.140 44.853 45.100 -0.179 0.000 0.917 87 G HN 0.607 nan 8.290 nan 0.000 0.580 88 D N 0.105 120.485 120.400 -0.032 0.000 2.181 88 D HA 0.555 5.211 4.640 0.025 0.000 0.248 88 D C -0.032 176.285 176.300 0.029 0.000 1.020 88 D CA -0.165 53.855 54.000 0.033 0.000 0.891 88 D CB 1.888 42.761 40.800 0.123 0.000 1.187 88 D HN 0.435 nan 8.370 nan 0.000 0.443 89 V N 2.301 122.226 119.914 0.018 0.000 2.384 89 V HA 0.315 4.450 4.120 0.025 0.000 0.287 89 V C 0.330 176.430 176.094 0.010 0.000 1.020 89 V CA -0.772 61.525 62.300 -0.004 0.000 0.850 89 V CB 1.549 33.358 31.823 -0.024 0.000 0.987 89 V HN 0.336 nan 8.190 nan 0.000 0.436 90 R N 3.938 124.443 120.500 0.009 0.000 2.265 90 R HA 0.641 4.996 4.340 0.025 0.000 0.319 90 R C -1.230 175.070 176.300 0.001 0.000 1.006 90 R CA -0.394 55.717 56.100 0.018 0.000 0.880 90 R CB 1.493 31.814 30.300 0.036 0.000 1.077 90 R HN 0.547 nan 8.270 nan 0.000 0.454 91 V N 6.300 126.217 119.914 0.004 0.000 2.407 91 V HA 0.297 4.432 4.120 0.025 0.000 0.278 91 V C 0.381 176.479 176.094 0.008 0.000 1.037 91 V CA -0.499 61.800 62.300 -0.001 0.000 0.900 91 V CB 1.176 32.998 31.823 -0.002 0.000 0.983 91 V HN 0.648 nan 8.190 nan 0.000 0.459 92 V N 2.371 122.289 119.914 0.007 0.000 3.204 92 V HA 0.912 5.047 4.120 0.025 0.000 0.316 92 V C 0.976 177.077 176.094 0.012 0.000 1.160 92 V CA 0.081 62.392 62.300 0.018 0.000 1.044 92 V CB 1.550 33.390 31.823 0.030 0.000 1.136 92 V HN 0.752 nan 8.190 nan 0.000 0.455 93 A N 0.654 123.486 122.820 0.019 0.000 1.930 93 A HA 0.295 4.630 4.320 0.025 0.000 0.215 93 A C 0.709 178.296 177.584 0.004 0.000 1.176 93 A CA 1.703 53.748 52.037 0.013 0.000 0.632 93 A CB -0.794 18.218 19.000 0.020 0.000 0.819 93 A HN 1.255 nan 8.150 nan 0.000 0.445 97 E N 1.833 122.136 120.200 0.171 0.000 2.110 97 E HA -0.169 4.196 4.350 0.025 0.000 0.193 97 E C 1.995 178.661 176.600 0.111 0.000 0.988 97 E CA 0.889 57.363 56.400 0.124 0.000 0.804 97 E CB 0.223 29.973 29.700 0.083 0.000 0.745 97 E HN 0.241 nan 8.360 nan 0.000 0.458 98 R N 1.398 121.949 120.500 0.085 0.000 2.080 98 R HA -0.162 4.194 4.340 0.025 0.000 0.236 98 R C 2.166 178.529 176.300 0.105 0.000 1.137 98 R CA 1.517 57.660 56.100 0.071 0.000 0.943 98 R CB 0.010 30.329 30.300 0.031 0.000 0.846 98 R HN 0.011 nan 8.270 nan 0.000 0.431 99 K N -0.219 120.242 120.400 0.103 0.000 2.032 99 K HA -0.147 4.188 4.320 0.025 0.000 0.209 99 K C 2.098 178.806 176.600 0.179 0.000 1.048 99 K CA 1.551 57.894 56.287 0.094 0.000 0.927 99 K CB -0.193 32.315 32.500 0.013 0.000 0.712 99 K HN 0.244 nan 8.250 nan 0.000 0.441 100 A N 1.632 124.591 122.820 0.231 0.000 1.898 100 A HA 0.006 4.341 4.320 0.025 0.000 0.216 100 A C 1.484 179.214 177.584 0.243 0.000 1.181 100 A CA 1.315 53.528 52.037 0.293 0.000 0.620 100 A CB -0.527 18.613 19.000 0.233 0.000 0.819 100 A HN 0.373 nan 8.150 nan 0.000 0.442 104 Q N 0.976 120.957 119.800 0.302 0.000 2.124 104 Q HA -0.099 4.256 4.340 0.025 0.000 0.202 104 Q C 1.361 177.440 176.000 0.132 0.000 0.977 104 Q CA 2.237 58.160 55.803 0.200 0.000 0.850 104 Q CB -0.141 28.696 28.738 0.164 0.000 0.901 104 Q HN 0.627 nan 8.270 nan 0.000 0.429 105 E N -0.541 119.732 120.200 0.121 0.000 2.482 105 E HA 0.146 4.511 4.350 0.025 0.000 0.196 105 E C -0.305 176.299 176.600 0.007 0.000 1.047 105 E CA 0.622 57.063 56.400 0.068 0.000 0.869 105 E CB 0.142 29.889 29.700 0.079 0.000 0.836 105 E HN 0.312 nan 8.360 nan 0.000 0.520 106 A N 0.595 123.388 122.820 -0.045 0.000 2.340 106 A HA 0.391 4.726 4.320 0.025 0.000 0.331 106 A C 0.511 177.919 177.584 -0.294 0.000 1.140 106 A CA -0.531 51.353 52.037 -0.255 0.000 0.801 106 A CB 1.154 19.828 19.000 -0.543 0.000 1.234 106 A HN -0.082 nan 8.150 nan 0.000 0.469 107 E N 0.187 120.221 120.200 -0.276 0.000 2.400 107 E HA 0.364 4.729 4.350 0.025 0.000 0.195 107 E C 0.416 176.835 176.600 -0.301 0.000 1.012 107 E CA 0.808 57.109 56.400 -0.165 0.000 0.875 107 E CB 0.414 30.145 29.700 0.052 0.000 0.859 107 E HN 0.775 nan 8.360 nan 0.000 0.498 108 A N 0.379 122.781 122.820 -0.696 0.000 2.586 108 A HA 0.619 4.954 4.320 0.025 0.000 0.291 108 A C -1.843 175.098 177.584 -1.071 0.000 1.062 108 A CA -0.788 50.810 52.037 -0.732 0.000 0.666 108 A CB 0.795 19.355 19.000 -0.733 0.000 1.281 108 A HN 0.067 nan 8.150 nan 0.000 0.421 109 F N -0.265 119.509 119.950 -0.293 0.000 2.565 109 F HA 0.772 5.312 4.527 0.022 0.000 0.313 109 F C -0.127 175.496 175.800 -0.295 0.000 1.091 109 F CA -0.544 57.244 58.000 -0.353 0.000 0.915 109 F CB 2.179 41.033 39.000 -0.243 0.000 1.208 109 F HN 0.384 nan 8.300 nan 0.000 0.453 110 I N 2.151 122.614 120.570 -0.177 0.000 2.499 110 I HA 0.577 4.762 4.170 0.025 0.000 0.288 110 I C -0.732 175.381 176.117 -0.007 0.000 1.048 110 I CA -0.988 60.262 61.300 -0.084 0.000 1.062 110 I CB 1.995 39.929 38.000 -0.110 0.000 1.238 110 I HN 0.720 nan 8.210 nan 0.000 0.426 111 A N 7.550 130.441 122.820 0.118 0.000 2.260 111 A HA 0.690 5.025 4.320 0.025 0.000 0.308 111 A C -0.302 177.405 177.584 0.204 0.000 1.254 111 A CA -0.358 51.809 52.037 0.217 0.000 0.874 111 A CB 0.437 19.543 19.000 0.176 0.000 1.153 111 A HN 0.703 nan 8.150 nan 0.000 0.527 112 L N 2.914 124.260 121.223 0.205 0.000 2.475 112 L HA 0.276 4.632 4.340 0.025 0.000 0.253 112 L C -1.903 175.132 176.870 0.275 0.000 1.198 112 L CA -1.898 53.063 54.840 0.203 0.000 0.814 112 L CB 0.495 42.616 42.059 0.103 0.000 1.134 112 L HN 0.419 nan 8.230 nan 0.000 0.478 113 P HA 0.118 nan 4.420 nan 0.000 0.265 113 P C -0.397 176.681 177.300 -0.371 0.000 1.187 113 P CA 0.277 63.066 63.100 -0.519 0.000 0.766 113 P CB 0.617 31.668 31.700 -1.082 0.000 0.820 114 G N 0.782 109.411 108.800 -0.284 0.000 2.489 114 G HA2 0.554 4.529 3.960 0.025 0.000 0.305 114 G HA3 0.554 4.529 3.960 0.025 0.000 0.305 114 G C -0.645 174.240 174.900 -0.025 0.000 1.311 114 G CA -0.143 44.881 45.100 -0.126 0.000 0.813 114 G HN 0.617 nan 8.290 nan 0.000 0.480 115 G N -1.668 107.106 108.800 -0.043 0.000 2.695 115 G HA2 0.442 4.417 3.960 0.025 0.000 0.213 115 G HA3 0.442 4.417 3.960 0.025 0.000 0.213 115 G C 0.691 175.571 174.900 -0.033 0.000 1.406 115 G CA -0.063 44.958 45.100 -0.131 0.000 1.049 115 G HN 0.431 nan 8.290 nan 0.000 0.573 116 Y N 0.837 121.143 120.300 0.012 0.000 2.151 116 Y HA -0.128 4.438 4.550 0.027 0.000 0.284 116 Y C 3.015 178.903 175.900 -0.021 0.000 1.166 116 Y CA 1.484 59.582 58.100 -0.003 0.000 1.163 116 Y CB -0.965 37.483 38.460 -0.019 0.000 0.974 116 Y HN 0.410 nan 8.280 nan 0.000 0.511 117 G N -0.975 107.908 108.800 0.137 0.000 2.422 117 G HA2 -0.160 3.816 3.960 0.025 0.000 0.218 117 G HA3 -0.160 3.816 3.960 0.025 0.000 0.218 117 G C 1.023 175.906 174.900 -0.028 0.000 1.146 117 G CA 1.146 46.267 45.100 0.035 0.000 0.769 117 G HN 0.322 nan 8.290 nan 0.000 0.547 121 E N 1.367 121.286 120.200 -0.469 0.000 2.058 121 E HA -0.163 4.202 4.350 0.025 0.000 0.194 121 E C 2.213 178.242 176.600 -0.952 0.000 0.997 121 E CA 1.766 57.616 56.400 -0.918 0.000 0.801 121 E CB -0.061 28.718 29.700 -1.536 0.000 0.746 121 E HN 0.157 nan 8.360 nan 0.000 0.450 122 L N 0.914 121.765 121.223 -0.619 0.000 1.989 122 L HA -0.195 4.160 4.340 0.025 0.000 0.211 122 L C 2.082 178.848 176.870 -0.173 0.000 1.071 122 L CA 1.665 56.379 54.840 -0.210 0.000 0.749 122 L CB -0.401 41.629 42.059 -0.049 0.000 0.890 122 L HN 0.124 nan 8.230 nan 0.000 0.431 123 L N -0.518 120.616 121.223 -0.148 0.000 2.083 123 L HA -0.154 4.201 4.340 0.025 0.000 0.209 123 L C 1.637 178.382 176.870 -0.208 0.000 1.083 123 L CA 0.716 55.492 54.840 -0.106 0.000 0.752 123 L CB -0.460 41.575 42.059 -0.039 0.000 0.899 123 L HN 0.433 nan 8.230 nan 0.000 0.433 127 T N 0.807 115.328 114.554 -0.055 0.000 2.746 127 T HA -0.150 4.215 4.350 0.025 0.000 0.267 127 T C 1.342 176.125 174.700 0.138 0.000 1.039 127 T CA 1.971 64.085 62.100 0.023 0.000 1.142 127 T CB -0.233 68.651 68.868 0.027 0.000 0.866 127 T HN 0.281 nan 8.240 nan 0.000 0.444 128 W N 1.818 122.987 121.300 -0.219 0.000 2.381 128 W HA 0.019 4.695 4.660 0.027 0.000 0.301 128 W C 2.826 179.097 176.519 -0.414 0.000 1.205 128 W CA 0.142 57.253 57.345 -0.391 0.000 1.285 128 W CB -1.319 27.767 29.460 -0.622 0.000 1.133 128 W HN 0.212 nan 8.180 nan 0.000 0.521 129 S N -0.431 115.270 115.700 0.001 0.000 2.368 129 S HA -0.256 4.230 4.470 0.025 0.000 0.225 129 S C 1.763 176.414 174.600 0.086 0.000 1.030 129 S CA 1.509 59.792 58.200 0.139 0.000 0.999 129 S CB -0.636 62.714 63.200 0.251 0.000 0.844 129 S HN 0.389 nan 8.310 nan 0.000 0.459 130 Q N 0.746 120.578 119.800 0.053 0.000 2.096 130 Q HA -0.062 4.294 4.340 0.025 0.000 0.204 130 Q C 1.827 177.841 176.000 0.024 0.000 0.982 130 Q CA 1.114 56.937 55.803 0.034 0.000 0.850 130 Q CB -0.201 28.543 28.738 0.009 0.000 0.901 130 Q HN 0.492 nan 8.270 nan 0.000 0.422 131 L N -0.882 120.347 121.223 0.009 0.000 2.552 131 L HA 0.061 4.416 4.340 0.025 0.000 0.227 131 L C 1.371 178.222 176.870 -0.032 0.000 1.146 131 L CA 0.586 55.415 54.840 -0.018 0.000 0.858 131 L CB -0.127 41.906 42.059 -0.043 0.000 0.969 131 L HN 0.586 nan 8.230 nan 0.000 0.451 132 G N 0.132 108.925 108.800 -0.011 0.000 2.159 132 G HA2 -0.319 3.656 3.960 0.025 0.000 0.256 132 G HA3 -0.319 3.656 3.960 0.025 0.000 0.256 132 G C 0.857 175.736 174.900 -0.035 0.000 0.977 132 G CA 0.465 45.567 45.100 0.003 0.000 0.652 132 G HN 0.362 nan 8.290 nan 0.000 0.531 133 I N 0.812 121.305 120.570 -0.129 0.000 2.264 133 I HA 0.019 4.204 4.170 0.025 0.000 0.248 133 I C 1.508 177.584 176.117 -0.068 0.000 1.111 133 I CA 2.007 63.167 61.300 -0.232 0.000 1.382 133 I CB -0.261 37.404 38.000 -0.559 0.000 1.060 133 I HN 0.726 nan 8.210 nan 0.000 0.418 134 H N -1.441 117.678 119.070 0.080 0.000 2.966 134 H HA 0.449 5.020 4.556 0.025 0.000 0.330 134 H C -0.867 174.556 175.328 0.159 0.000 1.292 134 H CA -1.143 54.989 56.048 0.140 0.000 1.127 134 H CB 1.505 31.412 29.762 0.243 0.000 1.863 134 H HN -0.192 nan 8.280 nan 0.000 0.543 135 K N 1.364 121.993 120.400 0.382 0.000 3.122 135 K HA 0.280 4.615 4.320 0.025 0.000 0.193 135 K C -1.030 175.717 176.600 0.245 0.000 1.141 135 K CA -0.212 56.250 56.287 0.292 0.000 0.975 135 K CB 0.789 33.403 32.500 0.189 0.000 1.173 135 K HN 0.341 nan 8.250 nan 0.000 0.546 136 K N 0.648 121.185 120.400 0.229 0.000 2.270 136 K HA 0.290 4.625 4.320 0.025 0.000 0.255 136 K C -0.463 176.227 176.600 0.151 0.000 0.936 136 K CA -0.690 55.651 56.287 0.089 0.000 0.809 136 K CB 1.974 34.384 32.500 -0.149 0.000 1.131 136 K HN 0.005 nan 8.250 nan 0.000 0.427 137 T N 1.772 116.401 114.554 0.126 0.000 2.902 137 T HA 0.098 4.463 4.350 0.025 0.000 0.301 137 T C -0.094 174.594 174.700 -0.019 0.000 1.012 137 T CA -0.259 61.835 62.100 -0.010 0.000 1.151 137 T CB 0.293 69.222 68.868 0.103 0.000 0.946 137 T HN 0.149 nan 8.240 nan 0.000 0.542 138 V N 3.063 122.931 119.914 -0.077 0.000 2.409 138 V HA 0.724 4.860 4.120 0.025 0.000 0.291 138 V C 0.632 176.691 176.094 -0.059 0.000 1.020 138 V CA -0.760 61.554 62.300 0.023 0.000 0.848 138 V CB 1.662 33.530 31.823 0.076 0.000 0.990 138 V HN 1.046 nan 8.190 nan 0.000 0.430 139 G N 4.042 112.823 108.800 -0.032 0.000 2.498 139 G HA2 0.809 4.785 3.960 0.025 0.000 0.312 139 G HA3 0.809 4.785 3.960 0.025 0.000 0.312 139 G C -1.333 173.565 174.900 -0.003 0.000 1.230 139 G CA -0.728 44.353 45.100 -0.031 0.000 0.968 139 G HN 0.797 nan 8.290 nan 0.000 0.481 140 L N -0.597 120.626 121.223 0.001 0.000 2.386 140 L HA 0.781 5.136 4.340 0.025 0.000 0.271 140 L C -0.888 176.036 176.870 0.090 0.000 0.993 140 L CA -1.369 53.466 54.840 -0.009 0.000 0.819 140 L CB 1.897 43.821 42.059 -0.224 0.000 1.294 140 L HN 0.369 nan 8.230 nan 0.000 0.414 141 L N 3.153 124.473 121.223 0.161 0.000 2.268 141 L HA 0.477 4.832 4.340 0.025 0.000 0.289 141 L C -0.071 176.981 176.870 0.304 0.000 1.064 141 L CA 0.229 55.174 54.840 0.176 0.000 0.824 141 L CB 0.144 42.281 42.059 0.130 0.000 1.202 141 L HN 0.823 nan 8.230 nan 0.000 0.433 142 N N 4.447 123.309 118.700 0.270 0.000 2.968 142 N HA 0.079 4.834 4.740 0.025 0.000 0.271 142 N C -0.971 174.663 175.510 0.207 0.000 1.174 142 N CA -0.238 53.011 53.050 0.331 0.000 1.096 142 N CB 0.003 38.640 38.487 0.250 0.000 1.403 142 N HN 0.371 nan 8.380 nan 0.000 0.522 143 V N 2.669 122.701 119.914 0.198 0.000 2.450 143 V HA -0.021 4.115 4.120 0.025 0.000 0.281 143 V C 0.874 176.995 176.094 0.045 0.000 1.019 143 V CA -0.152 62.187 62.300 0.064 0.000 1.062 143 V CB 0.080 31.898 31.823 -0.008 0.000 0.979 143 V HN 0.678 nan 8.190 nan 0.000 0.477 144 D N 4.534 124.919 120.400 -0.025 0.000 2.701 144 D HA -0.201 4.454 4.640 0.025 0.000 0.235 144 D C 1.239 177.577 176.300 0.063 0.000 1.155 144 D CA 1.756 55.744 54.000 -0.021 0.000 0.649 144 D CB -1.124 39.603 40.800 -0.122 0.000 1.050 144 D HN 1.417 nan 8.370 nan 0.000 0.425 145 G N -0.858 107.995 108.800 0.089 0.000 2.184 145 G HA2 -0.477 3.498 3.960 0.025 0.000 0.264 145 G HA3 -0.477 3.498 3.960 0.025 0.000 0.264 145 G C 0.776 175.731 174.900 0.092 0.000 0.975 145 G CA 0.814 45.965 45.100 0.085 0.000 0.642 145 G HN 0.605 nan 8.290 nan 0.000 0.536 146 Y N 0.135 120.447 120.300 0.020 0.000 2.132 146 Y HA -0.206 4.354 4.550 0.016 0.000 0.280 146 Y C 2.186 177.947 175.900 -0.233 0.000 1.193 146 Y CA 2.733 60.772 58.100 -0.100 0.000 1.157 146 Y CB -0.107 38.271 38.460 -0.137 0.000 0.966 146 Y HN 0.385 nan 8.280 nan 0.000 0.511 147 Y N -0.086 120.279 120.300 0.108 0.000 2.524 147 Y HA 0.094 4.652 4.550 0.012 0.000 0.266 147 Y C 1.674 177.527 175.900 -0.078 0.000 1.180 147 Y CA -0.397 57.694 58.100 -0.015 0.000 1.244 147 Y CB -0.566 37.942 38.460 0.081 0.000 1.125 147 Y HN 0.157 nan 8.280 nan 0.000 0.524 148 N N 0.619 119.349 118.700 0.049 0.000 2.061 148 N HA -0.217 4.538 4.740 0.025 0.000 0.193 148 N C 1.452 176.936 175.510 -0.043 0.000 1.030 148 N CA 1.410 54.466 53.050 0.010 0.000 0.856 148 N CB -0.263 38.223 38.487 -0.001 0.000 1.023 148 N HN 0.380 nan 8.380 nan 0.000 0.424 149 N N 0.573 119.223 118.700 -0.084 0.000 2.223 149 N HA -0.112 4.643 4.740 0.025 0.000 0.185 149 N C 1.739 177.159 175.510 -0.149 0.000 1.016 149 N CA 0.391 53.378 53.050 -0.105 0.000 0.863 149 N CB -0.209 38.203 38.487 -0.124 0.000 0.983 149 N HN 0.206 nan 8.380 nan 0.000 0.429 150 L N 1.209 122.325 121.223 -0.179 0.000 2.109 150 L HA 0.043 4.398 4.340 0.025 0.000 0.207 150 L C 2.044 178.479 176.870 -0.725 0.000 1.086 150 L CA 1.069 55.666 54.840 -0.406 0.000 0.760 150 L CB -0.429 41.435 42.059 -0.324 0.000 0.910 150 L HN 0.044 nan 8.230 nan 0.000 0.437 151 L N -0.557 120.419 121.223 -0.412 0.000 2.083 151 L HA -0.158 4.197 4.340 0.025 0.000 0.209 151 L C 2.686 179.502 176.870 -0.090 0.000 1.083 151 L CA 1.103 55.798 54.840 -0.241 0.000 0.752 151 L CB -1.030 41.015 42.059 -0.023 0.000 0.899 151 L HN 0.363 nan 8.230 nan 0.000 0.433 152 A N 0.161 122.934 122.820 -0.079 0.000 1.933 152 A HA -0.223 4.112 4.320 0.025 0.000 0.218 152 A C 2.230 179.811 177.584 -0.006 0.000 1.175 152 A CA 1.629 53.655 52.037 -0.019 0.000 0.628 152 A CB -0.652 18.334 19.000 -0.023 0.000 0.814 152 A HN 0.332 nan 8.150 nan 0.000 0.444 153 L N -1.265 119.914 121.223 -0.073 0.000 2.046 153 L HA -0.107 4.248 4.340 0.025 0.000 0.208 153 L C 2.108 179.071 176.870 0.155 0.000 1.077 153 L CA 1.916 56.750 54.840 -0.010 0.000 0.747 153 L CB -0.693 41.318 42.059 -0.081 0.000 0.896 153 L HN 0.331 nan 8.230 nan 0.000 0.432 154 F N 0.280 120.254 119.950 0.039 0.000 2.134 154 F HA -0.175 4.366 4.527 0.023 0.000 0.299 154 F C 2.391 178.223 175.800 0.054 0.000 1.097 154 F CA 1.070 59.097 58.000 0.045 0.000 1.264 154 F CB -1.427 37.596 39.000 0.037 0.000 1.001 154 F HN 0.211 nan 8.300 nan 0.000 0.479 155 D N -0.342 120.196 120.400 0.230 0.000 2.104 155 D HA -0.147 4.509 4.640 0.025 0.000 0.194 155 D C 2.258 178.634 176.300 0.127 0.000 0.994 155 D CA 1.997 56.084 54.000 0.146 0.000 0.830 155 D CB -0.960 39.900 40.800 0.099 0.000 0.959 155 D HN 0.183 nan 8.370 nan 0.000 0.452 156 T N 0.252 114.878 114.554 0.120 0.000 2.699 156 T HA -0.135 4.230 4.350 0.025 0.000 0.268 156 T C 1.978 176.777 174.700 0.166 0.000 1.036 156 T CA 1.613 63.785 62.100 0.119 0.000 1.147 156 T CB -0.696 68.230 68.868 0.097 0.000 0.862 156 T HN 0.309 nan 8.240 nan 0.000 0.446 157 G N 0.868 109.789 108.800 0.202 0.000 2.418 157 G HA2 -0.154 3.821 3.960 0.025 0.000 0.217 157 G HA3 -0.154 3.821 3.960 0.025 0.000 0.217 157 G C 1.697 176.718 174.900 0.202 0.000 1.158 157 G CA 0.864 46.119 45.100 0.258 0.000 0.771 157 G HN 0.439 nan 8.290 nan 0.000 0.545 158 V N 2.032 122.031 119.914 0.140 0.000 2.233 158 V HA -0.249 3.886 4.120 0.025 0.000 0.247 158 V C 2.807 178.932 176.094 0.053 0.000 1.050 158 V CA 2.578 64.929 62.300 0.084 0.000 1.010 158 V CB -0.854 31.016 31.823 0.079 0.000 0.637 158 V HN 0.802 nan 8.190 nan 0.000 0.444 159 E N 0.607 120.845 120.200 0.063 0.000 2.097 159 E HA -0.281 4.084 4.350 0.025 0.000 0.196 159 E C 1.727 178.338 176.600 0.019 0.000 1.000 159 E CA 1.901 58.325 56.400 0.040 0.000 0.804 159 E CB -0.368 29.361 29.700 0.049 0.000 0.740 159 E HN 0.641 nan 8.360 nan 0.000 0.454 160 E N -0.020 120.207 120.200 0.046 0.000 2.489 160 E HA 0.063 4.428 4.350 0.025 0.000 0.193 160 E C 1.018 177.466 176.600 -0.253 0.000 1.057 160 E CA 0.643 57.040 56.400 -0.004 0.000 0.866 160 E CB 0.840 30.645 29.700 0.174 0.000 0.916 160 E HN 0.565 nan 8.360 nan 0.000 0.500 161 G N 1.109 109.786 108.800 -0.205 0.000 2.132 161 G HA2 -0.271 3.704 3.960 0.025 0.000 0.234 161 G HA3 -0.271 3.704 3.960 0.025 0.000 0.234 161 G C 0.441 175.061 174.900 -0.466 0.000 0.989 161 G CA 0.100 45.001 45.100 -0.333 0.000 0.676 161 G HN 0.273 nan 8.290 nan 0.000 0.522 162 F N 0.019 119.980 119.950 0.019 0.000 2.731 162 F HA 0.513 5.055 4.527 0.024 0.000 0.298 162 F C 1.273 177.077 175.800 0.008 0.000 1.106 162 F CA -0.062 57.947 58.000 0.015 0.000 1.329 162 F CB 0.552 39.565 39.000 0.021 0.000 1.100 162 F HN 0.148 nan 8.300 nan 0.000 0.592 163 I N 0.136 120.793 120.570 0.144 0.000 2.534 163 I HA 0.223 4.408 4.170 0.025 0.000 0.288 163 I C -0.472 175.669 176.117 0.040 0.000 1.077 163 I CA -0.993 60.354 61.300 0.078 0.000 1.051 163 I CB 2.093 40.130 38.000 0.061 0.000 1.234 163 I HN -0.250 nan 8.210 nan 0.000 0.425 164 K N 6.300 126.714 120.400 0.024 0.000 2.295 164 K HA 0.198 4.533 4.320 0.025 0.000 0.270 164 K C -1.649 174.964 176.600 0.022 0.000 1.011 164 K CA -1.098 55.199 56.287 0.016 0.000 0.953 164 K CB 0.664 33.172 32.500 0.013 0.000 0.956 164 K HN 0.225 nan 8.250 nan 0.000 0.477 165 P HA -0.260 nan 4.420 nan 0.000 0.219 165 P C 1.068 178.390 177.300 0.037 0.000 1.158 165 P CA 1.642 64.761 63.100 0.032 0.000 0.895 165 P CB 0.112 31.827 31.700 0.026 0.000 0.792 166 G N -0.718 108.103 108.800 0.034 0.000 2.432 166 G HA2 -0.199 3.776 3.960 0.025 0.000 0.219 166 G HA3 -0.199 3.776 3.960 0.025 0.000 0.219 166 G C 1.567 176.500 174.900 0.054 0.000 1.135 166 G CA 0.823 45.949 45.100 0.044 0.000 0.767 166 G HN 0.376 nan 8.290 nan 0.000 0.550 167 A N 0.496 123.336 122.820 0.034 0.000 2.067 167 A HA 0.164 4.499 4.320 0.025 0.000 0.217 167 A C 2.260 179.834 177.584 -0.016 0.000 1.156 167 A CA 1.685 53.731 52.037 0.015 0.000 0.683 167 A CB -0.274 18.724 19.000 -0.003 0.000 0.808 167 A HN 0.294 nan 8.150 nan 0.000 0.455 168 R N 1.254 121.755 120.500 0.002 0.000 2.081 168 R HA -0.096 4.259 4.340 0.025 0.000 0.235 168 R C 1.165 177.494 176.300 0.048 0.000 1.131 168 R CA 2.220 58.324 56.100 0.007 0.000 0.960 168 R CB -1.003 29.330 30.300 0.055 0.000 0.856 168 R HN 0.682 nan 8.270 nan 0.000 0.436 169 N N -0.288 118.465 118.700 0.089 0.000 2.521 169 N HA 0.037 4.792 4.740 0.025 0.000 0.188 169 N C 1.244 176.884 175.510 0.218 0.000 1.146 169 N CA 0.497 53.639 53.050 0.154 0.000 0.893 169 N CB 0.016 38.601 38.487 0.165 0.000 0.975 169 N HN 0.213 nan 8.380 nan 0.000 0.451 170 I N 0.570 121.221 120.570 0.134 0.000 2.264 170 I HA -0.163 4.023 4.170 0.025 0.000 0.248 170 I C 0.254 176.315 176.117 -0.094 0.000 1.111 170 I CA 0.780 62.122 61.300 0.069 0.000 1.382 170 I CB 0.022 38.040 38.000 0.030 0.000 1.060 170 I HN -0.045 nan 8.210 nan 0.000 0.418 171 V N 2.851 122.745 119.914 -0.034 0.000 2.405 171 V HA 0.106 4.241 4.120 0.025 0.000 0.264 171 V C 0.165 176.267 176.094 0.013 0.000 1.048 171 V CA -0.283 62.012 62.300 -0.008 0.000 0.966 171 V CB 0.811 32.694 31.823 0.100 0.000 1.015 171 V HN -0.097 nan 8.190 nan 0.000 0.477 172 V N 4.562 124.448 119.914 -0.046 0.000 2.509 172 V HA 0.535 4.670 4.120 0.025 0.000 0.284 172 V C 0.338 176.454 176.094 0.037 0.000 1.047 172 V CA 0.109 62.411 62.300 0.004 0.000 0.952 172 V CB 1.665 33.462 31.823 -0.044 0.000 0.988 172 V HN 0.863 nan 8.190 nan 0.000 0.469 173 S N 2.555 118.296 115.700 0.069 0.000 2.541 173 S HA 0.903 5.388 4.470 0.025 0.000 0.280 173 S C -0.707 173.941 174.600 0.080 0.000 1.112 173 S CA 0.138 58.385 58.200 0.078 0.000 0.925 173 S CB 1.651 64.909 63.200 0.096 0.000 1.067 173 S HN 1.281 nan 8.310 nan 0.000 0.479 174 A N 4.005 126.875 122.820 0.083 0.000 2.612 174 A HA 0.823 5.158 4.320 0.025 0.000 0.293 174 A C -2.732 174.901 177.584 0.082 0.000 1.075 174 A CA -1.180 50.902 52.037 0.075 0.000 0.680 174 A CB 1.271 20.308 19.000 0.062 0.000 1.279 174 A HN 0.522 nan 8.150 nan 0.000 0.411 175 P HA 0.109 nan 4.420 nan 0.000 0.245 175 P C 0.421 177.745 177.300 0.040 0.000 1.206 175 P CA 1.111 64.248 63.100 0.061 0.000 0.781 175 P CB 0.161 31.888 31.700 0.044 0.000 0.994 176 T N -5.517 109.059 114.554 0.036 0.000 2.903 176 T HA 0.690 5.055 4.350 0.025 0.000 0.299 176 T C 1.033 175.749 174.700 0.026 0.000 1.093 176 T CA -0.266 61.847 62.100 0.021 0.000 1.002 176 T CB 1.812 70.688 68.868 0.012 0.000 1.127 176 T HN -0.136 nan 8.240 nan 0.000 0.488 177 A N 1.439 124.269 122.820 0.017 0.000 1.902 177 A HA 0.014 4.349 4.320 0.025 0.000 0.217 177 A C 2.233 179.827 177.584 0.017 0.000 1.181 177 A CA 1.855 53.901 52.037 0.014 0.000 0.623 177 A CB -0.840 18.163 19.000 0.004 0.000 0.818 177 A HN 0.961 nan 8.150 nan 0.000 0.443 178 K N -0.295 120.114 120.400 0.016 0.000 2.002 178 K HA -0.221 4.114 4.320 0.025 0.000 0.209 178 K C 2.108 178.726 176.600 0.030 0.000 1.048 178 K CA 1.802 58.102 56.287 0.021 0.000 0.930 178 K CB -0.215 32.294 32.500 0.016 0.000 0.714 178 K HN 0.607 nan 8.250 nan 0.000 0.438 179 E N 0.383 120.602 120.200 0.031 0.000 2.077 179 E HA -0.166 4.200 4.350 0.025 0.000 0.193 179 E C 0.831 177.460 176.600 0.049 0.000 0.989 179 E CA 0.320 56.744 56.400 0.040 0.000 0.800 179 E CB -0.052 29.672 29.700 0.039 0.000 0.746 179 E HN 0.138 nan 8.360 nan 0.000 0.452 186 E N 0.742 121.014 120.200 0.120 0.000 2.427 186 E HA -0.028 4.337 4.350 0.025 0.000 0.196 186 E C 0.425 177.096 176.600 0.117 0.000 1.028 186 E CA 0.061 56.514 56.400 0.089 0.000 0.864 186 E CB -0.067 29.680 29.700 0.080 0.000 0.813 186 E HN 0.170 nan 8.360 nan 0.000 0.514 187 Y N 2.433 122.778 120.300 0.077 0.000 2.610 187 Y HA -0.019 4.545 4.550 0.023 0.000 0.332 187 Y C 0.631 176.569 175.900 0.063 0.000 1.201 187 Y CA 0.283 58.432 58.100 0.081 0.000 1.465 187 Y CB 0.483 39.013 38.460 0.116 0.000 1.283 187 Y HN -0.140 nan 8.280 nan 0.000 0.563 188 T N 0.000 114.077 114.554 -0.795 0.000 3.816 188 T HA 0.000 4.365 4.350 0.025 0.000 0.228 188 T CA 0.000 61.745 62.100 -0.592 0.000 1.349 188 T CB 0.000 68.715 68.868 -0.255 0.000 0.612 188 T HN 0.000 nan 8.240 nan 0.000 0.658